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 2dwi_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 0.000 175.874 175.900 -0.044 0.000 1.272 342 Y CA 0.000 58.022 58.100 -0.129 0.000 1.940 342 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 343 T N 2.342 117.149 114.554 0.422 0.000 3.366 343 T HA 0.166 4.545 4.350 0.049 0.000 0.249 343 T C 0.016 174.933 174.700 0.363 0.000 1.028 343 T CA 0.013 62.512 62.100 0.665 0.000 0.938 343 T CB -0.603 68.463 68.868 0.330 0.000 1.046 343 T HN 0.109 nan 8.240 nan 0.000 0.587 344 R N 0.664 121.350 120.500 0.310 0.000 2.393 344 R HA 0.585 4.955 4.340 0.049 0.000 0.310 344 R C -1.354 175.076 176.300 0.216 0.000 0.968 344 R CA -0.453 55.752 56.100 0.174 0.000 0.867 344 R CB 1.120 31.471 30.300 0.085 0.000 1.124 344 R HN 0.074 nan 8.270 nan 0.000 0.450 345 V N 5.274 125.261 119.914 0.121 0.000 2.483 345 V HA 0.316 4.466 4.120 0.049 0.000 0.295 345 V C -0.460 175.675 176.094 0.068 0.000 1.035 345 V CA -0.729 61.647 62.300 0.126 0.000 0.896 345 V CB 1.982 33.887 31.823 0.136 0.000 0.986 345 V HN 0.568 nan 8.190 nan 0.000 0.447 346 V N 4.652 124.609 119.914 0.071 0.000 2.333 346 V HA 0.269 4.419 4.120 0.049 0.000 0.274 346 V C -0.125 176.016 176.094 0.078 0.000 1.028 346 V CA -0.593 61.732 62.300 0.042 0.000 0.851 346 V CB 1.140 32.965 31.823 0.003 0.000 1.000 346 V HN 0.838 nan 8.190 nan 0.000 0.456 347 W N 4.920 126.164 121.300 -0.093 0.000 2.261 347 W HA 0.332 5.020 4.660 0.048 0.000 0.323 347 W C -0.134 176.371 176.519 -0.023 0.000 1.243 347 W CA -0.449 56.876 57.345 -0.033 0.000 1.210 347 W CB 1.608 31.055 29.460 -0.022 0.000 1.149 347 W HN 0.557 nan 8.180 nan 0.000 0.562 348 c N 5.807 124.209 118.600 -0.330 0.000 2.285 348 c HA 0.701 5.300 4.570 0.049 0.000 0.335 348 c C 0.366 174.441 174.090 -0.024 0.000 1.267 348 c CA -0.327 55.904 56.329 -0.162 0.000 1.762 348 c CB -0.839 41.529 42.510 -0.238 0.000 2.365 348 c HN 0.574 nan 8.230 nan 0.000 0.527 349 A N 5.213 128.077 122.820 0.073 0.000 2.301 349 A HA 0.671 5.021 4.320 0.049 0.000 0.312 349 A C -0.541 177.052 177.584 0.015 0.000 1.182 349 A CA -0.327 51.777 52.037 0.111 0.000 0.826 349 A CB 0.743 19.823 19.000 0.132 0.000 1.134 349 A HN 0.811 nan 8.150 nan 0.000 0.501 350 V N 2.807 122.725 119.914 0.007 0.000 2.318 350 V HA 0.621 4.770 4.120 0.049 0.000 0.271 350 V C 0.874 176.939 176.094 -0.048 0.000 1.030 350 V CA 0.817 63.087 62.300 -0.050 0.000 0.844 350 V CB -0.383 31.392 31.823 -0.080 0.000 1.015 350 V HN 1.942 nan 8.190 nan 0.000 0.460 351 G N 7.309 116.076 108.800 -0.056 0.000 2.756 351 G HA2 -0.103 3.886 3.960 0.049 0.000 0.678 351 G HA3 -0.103 3.886 3.960 0.049 0.000 0.678 351 G C -1.641 173.249 174.900 -0.017 0.000 1.349 351 G CA -0.196 44.871 45.100 -0.055 0.000 0.847 351 G HN 0.499 nan 8.290 nan 0.000 0.548 352 P HA -0.031 nan 4.420 nan 0.000 0.219 352 P C 1.243 178.557 177.300 0.022 0.000 1.150 352 P CA 1.780 64.882 63.100 0.002 0.000 0.814 352 P CB 0.112 31.809 31.700 -0.004 0.000 0.787 353 E N 0.235 120.453 120.200 0.029 0.000 2.072 353 E HA -0.120 4.260 4.350 0.049 0.000 0.190 353 E C 2.111 178.755 176.600 0.073 0.000 0.982 353 E CA 0.735 57.166 56.400 0.052 0.000 0.803 353 E CB -0.208 29.529 29.700 0.060 0.000 0.755 353 E HN 0.407 nan 8.360 nan 0.000 0.453 354 E N 0.931 121.176 120.200 0.075 0.000 2.106 354 E HA -0.219 4.160 4.350 0.049 0.000 0.192 354 E C 2.154 178.821 176.600 0.110 0.000 0.984 354 E CA 0.652 57.116 56.400 0.106 0.000 0.806 354 E CB -0.030 29.735 29.700 0.107 0.000 0.750 354 E HN 0.253 nan 8.360 nan 0.000 0.458 355 Q N 1.473 121.319 119.800 0.075 0.000 2.061 355 Q HA -0.251 4.118 4.340 0.049 0.000 0.204 355 Q C 2.185 178.222 176.000 0.062 0.000 0.984 355 Q CA 1.888 57.730 55.803 0.065 0.000 0.846 355 Q CB -0.014 28.743 28.738 0.033 0.000 0.902 355 Q HN 0.036 nan 8.270 nan 0.000 0.421 356 K N 0.568 121.002 120.400 0.056 0.000 2.057 356 K HA -0.215 4.134 4.320 0.049 0.000 0.207 356 K C 2.129 178.772 176.600 0.072 0.000 1.049 356 K CA 1.715 58.033 56.287 0.051 0.000 0.931 356 K CB -0.140 32.387 32.500 0.045 0.000 0.714 356 K HN 0.047 nan 8.250 nan 0.000 0.440 357 K N 0.318 120.785 120.400 0.110 0.000 2.057 357 K HA -0.194 4.155 4.320 0.049 0.000 0.207 357 K C 2.220 178.926 176.600 0.177 0.000 1.049 357 K CA 1.676 58.064 56.287 0.168 0.000 0.931 357 K CB -0.445 32.169 32.500 0.189 0.000 0.714 357 K HN 0.353 nan 8.250 nan 0.000 0.440 358 c N 1.536 120.243 118.600 0.178 0.000 2.413 358 c HA -0.108 4.491 4.570 0.049 0.000 0.276 358 c C 2.594 176.710 174.090 0.042 0.000 1.248 358 c CA 1.268 57.711 56.329 0.190 0.000 1.742 358 c CB -0.805 41.821 42.510 0.193 0.000 2.017 358 c HN 0.567 nan 8.230 nan 0.000 0.481 359 Q N -0.465 119.339 119.800 0.007 0.000 2.124 359 Q HA -0.244 4.125 4.340 0.049 0.000 0.202 359 Q C 2.334 178.261 176.000 -0.121 0.000 0.977 359 Q CA 1.770 57.541 55.803 -0.053 0.000 0.850 359 Q CB -0.214 28.506 28.738 -0.029 0.000 0.901 359 Q HN 0.747 nan 8.270 nan 0.000 0.429 360 Q N -0.603 119.114 119.800 -0.140 0.000 2.050 360 Q HA -0.198 4.171 4.340 0.049 0.000 0.202 360 Q C 1.771 177.379 176.000 -0.653 0.000 0.980 360 Q CA 1.279 56.899 55.803 -0.305 0.000 0.840 360 Q CB -0.244 28.366 28.738 -0.212 0.000 0.898 360 Q HN 0.464 nan 8.270 nan 0.000 0.424 361 W N 0.984 121.701 121.300 -0.972 0.000 2.355 361 W HA -0.173 4.516 4.660 0.050 0.000 0.309 361 W C 2.523 178.690 176.519 -0.588 0.000 1.206 361 W CA 1.562 58.251 57.345 -1.093 0.000 1.284 361 W CB -0.905 28.226 29.460 -0.547 0.000 1.145 361 W HN 0.032 nan 8.180 nan 0.000 0.502 362 S N -0.128 115.365 115.700 -0.344 0.000 2.359 362 S HA -0.335 4.164 4.470 0.049 0.000 0.224 362 S C 2.016 176.476 174.600 -0.233 0.000 1.035 362 S CA 2.083 60.085 58.200 -0.331 0.000 1.018 362 S CB -0.738 62.328 63.200 -0.223 0.000 0.876 362 S HN 0.548 nan 8.310 nan 0.000 0.448 363 Q N -0.101 119.574 119.800 -0.208 0.000 2.030 363 Q HA -0.179 4.190 4.340 0.049 0.000 0.204 363 Q C 2.259 178.177 176.000 -0.136 0.000 0.986 363 Q CA 1.799 57.511 55.803 -0.151 0.000 0.843 363 Q CB -0.276 28.380 28.738 -0.137 0.000 0.904 363 Q HN 0.495 nan 8.270 nan 0.000 0.420 364 Q N -0.002 119.664 119.800 -0.223 0.000 2.291 364 Q HA -0.100 4.269 4.340 0.049 0.000 0.206 364 Q C 2.015 178.060 176.000 0.075 0.000 0.976 364 Q CA 1.556 57.279 55.803 -0.133 0.000 0.875 364 Q CB -0.071 28.434 28.738 -0.388 0.000 0.927 364 Q HN 0.512 nan 8.270 nan 0.000 0.450 365 S N -1.369 114.335 115.700 0.007 0.000 2.575 365 S HA 0.248 4.748 4.470 0.049 0.000 0.215 365 S C 1.259 175.898 174.600 0.066 0.000 0.966 365 S CA 0.417 58.704 58.200 0.145 0.000 0.911 365 S CB 0.193 63.414 63.200 0.036 0.000 0.780 365 S HN 0.416 nan 8.310 nan 0.000 0.514 366 G N 0.951 109.763 108.800 0.020 0.000 2.221 366 G HA2 -0.303 3.686 3.960 0.049 0.000 0.265 366 G HA3 -0.303 3.686 3.960 0.049 0.000 0.265 366 G C 0.288 175.182 174.900 -0.009 0.000 1.041 366 G CA 0.302 45.410 45.100 0.014 0.000 0.807 366 G HN 0.688 nan 8.290 nan 0.000 0.502 367 Q N -2.317 117.453 119.800 -0.051 0.000 2.460 367 Q HA -0.180 4.189 4.340 0.049 0.000 0.248 367 Q C 1.500 177.470 176.000 -0.050 0.000 0.847 367 Q CA 1.532 57.297 55.803 -0.064 0.000 1.214 367 Q CB -1.522 27.193 28.738 -0.037 0.000 1.523 367 Q HN 0.647 nan 8.270 nan 0.000 0.602 368 N N -1.104 117.573 118.700 -0.038 0.000 2.309 368 N HA -0.000 4.769 4.740 0.049 0.000 0.182 368 N C 0.009 175.470 175.510 -0.082 0.000 1.018 368 N CA 1.125 54.168 53.050 -0.011 0.000 0.876 368 N CB 0.446 38.965 38.487 0.053 0.000 0.972 368 N HN 0.156 nan 8.380 nan 0.000 0.434 369 V N 0.429 120.207 119.914 -0.225 0.000 2.588 369 V HA 0.444 4.593 4.120 0.049 0.000 0.304 369 V C 0.134 176.041 176.094 -0.310 0.000 1.042 369 V CA -0.695 61.383 62.300 -0.370 0.000 0.877 369 V CB 1.884 33.151 31.823 -0.927 0.000 0.996 369 V HN 0.184 nan 8.190 nan 0.000 0.425 370 T N 0.340 114.782 114.554 -0.187 0.000 2.858 370 T HA 0.686 5.065 4.350 0.049 0.000 0.285 370 T C -0.689 173.971 174.700 -0.066 0.000 1.052 370 T CA -0.726 61.298 62.100 -0.127 0.000 1.009 370 T CB 1.862 70.688 68.868 -0.071 0.000 1.241 370 T HN 0.609 nan 8.240 nan 0.000 0.542 371 c N 1.332 119.914 118.600 -0.031 0.000 2.396 371 c HA 0.921 5.520 4.570 0.049 0.000 0.321 371 c C 0.513 174.609 174.090 0.009 0.000 1.233 371 c CA -0.746 55.597 56.329 0.023 0.000 1.440 371 c CB 0.225 42.751 42.510 0.027 0.000 2.110 371 c HN 1.201 nan 8.230 nan 0.000 0.473 372 A N 2.709 125.536 122.820 0.012 0.000 2.320 372 A HA 0.933 5.282 4.320 0.049 0.000 0.334 372 A C -0.182 177.395 177.584 -0.011 0.000 1.147 372 A CA -0.220 51.807 52.037 -0.017 0.000 0.820 372 A CB 0.788 19.762 19.000 -0.043 0.000 1.218 372 A HN 0.803 nan 8.150 nan 0.000 0.482 373 T N 0.584 115.124 114.554 -0.024 0.000 2.876 373 T HA 0.742 5.122 4.350 0.049 0.000 0.289 373 T C -0.282 174.388 174.700 -0.051 0.000 1.014 373 T CA 0.129 62.214 62.100 -0.025 0.000 0.986 373 T CB 1.704 70.565 68.868 -0.012 0.000 1.021 373 T HN 1.382 nan 8.240 nan 0.000 0.458 374 A N 0.991 123.772 122.820 -0.064 0.000 2.532 374 A HA 0.778 5.127 4.320 0.049 0.000 0.290 374 A C 0.871 178.404 177.584 -0.085 0.000 1.143 374 A CA -0.669 51.318 52.037 -0.083 0.000 0.728 374 A CB 1.328 20.261 19.000 -0.113 0.000 1.317 374 A HN 0.647 nan 8.150 nan 0.000 0.414 375 S N -0.463 115.184 115.700 -0.088 0.000 2.470 375 S HA 0.124 4.623 4.470 0.049 0.000 0.225 375 S C 0.873 175.404 174.600 -0.115 0.000 1.006 375 S CA 1.261 59.407 58.200 -0.090 0.000 0.934 375 S CB -0.148 63.008 63.200 -0.074 0.000 0.778 375 S HN 1.206 nan 8.310 nan 0.000 0.517 376 T N -2.609 111.871 114.554 -0.122 0.000 2.883 376 T HA 0.369 4.748 4.350 0.049 0.000 0.296 376 T C 0.848 175.436 174.700 -0.185 0.000 1.117 376 T CA -0.544 61.472 62.100 -0.140 0.000 1.006 376 T CB 1.322 70.131 68.868 -0.097 0.000 1.191 376 T HN -0.185 nan 8.240 nan 0.000 0.508 377 T N 1.042 115.442 114.554 -0.257 0.000 2.746 377 T HA -0.096 4.283 4.350 0.049 0.000 0.267 377 T C 1.364 175.861 174.700 -0.339 0.000 1.039 377 T CA 1.652 63.510 62.100 -0.404 0.000 1.142 377 T CB -0.531 67.803 68.868 -0.890 0.000 0.866 377 T HN 0.677 nan 8.240 nan 0.000 0.444 378 D N 1.212 121.474 120.400 -0.228 0.000 2.117 378 D HA -0.092 4.577 4.640 0.049 0.000 0.197 378 D C 1.963 178.090 176.300 -0.289 0.000 0.987 378 D CA 0.995 54.928 54.000 -0.111 0.000 0.829 378 D CB -0.399 40.471 40.800 0.116 0.000 0.961 378 D HN 0.298 nan 8.370 nan 0.000 0.460 379 D N -0.138 120.124 120.400 -0.231 0.000 2.144 379 D HA -0.111 4.558 4.640 0.049 0.000 0.199 379 D C 2.196 178.344 176.300 -0.254 0.000 0.984 379 D CA 0.474 54.325 54.000 -0.248 0.000 0.834 379 D CB -0.559 40.142 40.800 -0.165 0.000 0.955 379 D HN 0.197 nan 8.370 nan 0.000 0.465 380 c N 0.377 118.840 118.600 -0.229 0.000 2.429 380 c HA -0.085 4.515 4.570 0.049 0.000 0.277 380 c C 2.832 176.777 174.090 -0.241 0.000 1.262 380 c CA 0.093 56.290 56.329 -0.219 0.000 1.733 380 c CB -0.965 41.417 42.510 -0.213 0.000 2.010 380 c HN 0.343 nan 8.230 nan 0.000 0.483 381 I N 0.085 120.496 120.570 -0.264 0.000 2.264 381 I HA -0.180 4.019 4.170 0.049 0.000 0.248 381 I C 2.338 178.275 176.117 -0.300 0.000 1.111 381 I CA 1.348 62.504 61.300 -0.240 0.000 1.382 381 I CB -0.400 37.507 38.000 -0.155 0.000 1.060 381 I HN 0.158 nan 8.210 nan 0.000 0.418 382 V N 0.908 120.553 119.914 -0.448 0.000 2.358 382 V HA -0.247 3.902 4.120 0.049 0.000 0.246 382 V C 2.369 178.315 176.094 -0.246 0.000 1.047 382 V CA 1.518 63.561 62.300 -0.427 0.000 1.035 382 V CB -0.445 31.054 31.823 -0.540 0.000 0.658 382 V HN 0.362 nan 8.190 nan 0.000 0.452 383 L N -0.380 120.714 121.223 -0.214 0.000 2.042 383 L HA -0.180 4.189 4.340 0.049 0.000 0.210 383 L C 2.504 179.293 176.870 -0.136 0.000 1.076 383 L CA 1.297 56.044 54.840 -0.155 0.000 0.749 383 L CB -0.750 41.224 42.059 -0.143 0.000 0.893 383 L HN 0.212 nan 8.230 nan 0.000 0.432 384 V N 0.135 119.958 119.914 -0.152 0.000 2.332 384 V HA -0.302 3.848 4.120 0.049 0.000 0.248 384 V C 2.433 178.468 176.094 -0.099 0.000 1.055 384 V CA 1.691 63.915 62.300 -0.127 0.000 1.038 384 V CB -0.422 31.316 31.823 -0.143 0.000 0.651 384 V HN 0.352 nan 8.190 nan 0.000 0.450 385 L N -0.510 120.649 121.223 -0.107 0.000 2.079 385 L HA -0.199 4.170 4.340 0.049 0.000 0.210 385 L C 2.528 179.359 176.870 -0.065 0.000 1.081 385 L CA 1.643 56.437 54.840 -0.076 0.000 0.752 385 L CB -0.546 41.468 42.059 -0.075 0.000 0.896 385 L HN 0.296 nan 8.230 nan 0.000 0.433 386 K N -0.310 120.042 120.400 -0.080 0.000 2.366 386 K HA 0.022 4.372 4.320 0.049 0.000 0.198 386 K C 1.275 177.841 176.600 -0.056 0.000 1.044 386 K CA 0.706 56.954 56.287 -0.066 0.000 0.973 386 K CB 0.073 32.528 32.500 -0.075 0.000 0.767 386 K HN 0.456 nan 8.250 nan 0.000 0.475 387 G N 1.752 110.517 108.800 -0.059 0.000 2.141 387 G HA2 -0.275 3.714 3.960 0.049 0.000 0.242 387 G HA3 -0.275 3.714 3.960 0.049 0.000 0.242 387 G C 0.430 175.300 174.900 -0.051 0.000 0.982 387 G CA 0.447 45.517 45.100 -0.050 0.000 0.662 387 G HN 0.434 nan 8.290 nan 0.000 0.527 388 E N -0.308 119.855 120.200 -0.062 0.000 2.400 388 E HA 0.494 4.873 4.350 0.049 0.000 0.195 388 E C 1.304 177.867 176.600 -0.062 0.000 1.012 388 E CA 0.720 57.084 56.400 -0.059 0.000 0.875 388 E CB 0.405 30.067 29.700 -0.064 0.000 0.859 388 E HN 0.822 nan 8.360 nan 0.000 0.498 389 A N 0.194 122.968 122.820 -0.077 0.000 2.479 389 A HA 0.359 4.708 4.320 0.049 0.000 0.296 389 A C -0.476 177.057 177.584 -0.084 0.000 1.121 389 A CA -0.697 51.290 52.037 -0.083 0.000 0.743 389 A CB 1.348 20.275 19.000 -0.122 0.000 1.323 389 A HN -0.110 nan 8.150 nan 0.000 0.415 390 D N -0.323 120.029 120.400 -0.080 0.000 2.379 390 D HA 0.426 5.095 4.640 0.049 0.000 0.218 390 D C 0.498 176.717 176.300 -0.135 0.000 1.006 390 D CA 1.623 55.589 54.000 -0.056 0.000 0.893 390 D CB 0.925 41.748 40.800 0.038 0.000 1.019 390 D HN 0.846 nan 8.370 nan 0.000 0.503 391 A N 0.400 123.035 122.820 -0.308 0.000 2.597 391 A HA 0.644 4.993 4.320 0.049 0.000 0.292 391 A C -1.642 175.280 177.584 -1.103 0.000 1.057 391 A CA -0.768 50.949 52.037 -0.533 0.000 0.674 391 A CB 1.055 19.817 19.000 -0.397 0.000 1.278 391 A HN 0.125 nan 8.150 nan 0.000 0.416 392 L N -1.200 119.459 121.223 -0.940 0.000 2.720 392 L HA 0.797 5.166 4.340 0.049 0.000 0.261 392 L C -1.126 175.577 176.870 -0.279 0.000 1.046 392 L CA -0.996 53.282 54.840 -0.938 0.000 0.886 392 L CB 1.860 43.591 42.059 -0.546 0.000 1.493 392 L HN 0.621 nan 8.230 nan 0.000 0.407 393 N N 0.871 119.589 118.700 0.029 0.000 2.426 393 N HA 0.704 5.473 4.740 0.049 0.000 0.275 393 N C -1.543 174.030 175.510 0.106 0.000 1.019 393 N CA -0.216 52.939 53.050 0.175 0.000 0.941 393 N CB 1.025 39.624 38.487 0.187 0.000 1.123 393 N HN 0.689 nan 8.380 nan 0.000 0.486 394 L N 1.529 122.819 121.223 0.112 0.000 2.354 394 L HA 0.415 4.785 4.340 0.049 0.000 0.269 394 L C 0.037 176.881 176.870 -0.043 0.000 1.005 394 L CA -1.235 53.657 54.840 0.086 0.000 0.819 394 L CB 1.841 43.977 42.059 0.129 0.000 1.311 394 L HN 0.555 nan 8.230 nan 0.000 0.423 395 D N 0.965 121.233 120.400 -0.221 0.000 2.382 395 D HA 0.110 4.779 4.640 0.049 0.000 0.240 395 D C 1.324 177.658 176.300 0.056 0.000 1.146 395 D CA 0.654 54.374 54.000 -0.466 0.000 0.897 395 D CB 1.656 42.257 40.800 -0.331 0.000 1.197 395 D HN 0.611 nan 8.370 nan 0.000 0.432 396 G N 1.982 110.911 108.800 0.215 0.000 2.505 396 G HA2 -0.291 3.699 3.960 0.049 0.000 0.220 396 G HA3 -0.291 3.699 3.960 0.049 0.000 0.220 396 G C 1.424 176.553 174.900 0.381 0.000 1.145 396 G CA 0.879 46.194 45.100 0.360 0.000 0.761 396 G HN 0.645 nan 8.290 nan 0.000 0.571 397 G N -0.309 108.627 108.800 0.227 0.000 2.442 397 G HA2 -0.180 3.809 3.960 0.049 0.000 0.219 397 G HA3 -0.180 3.809 3.960 0.049 0.000 0.219 397 G C 1.587 176.532 174.900 0.076 0.000 1.141 397 G CA 1.063 46.214 45.100 0.085 0.000 0.763 397 G HN 0.483 nan 8.290 nan 0.000 0.554 398 Y N 0.198 120.596 120.300 0.162 0.000 2.420 398 Y HA 0.261 4.842 4.550 0.051 0.000 0.292 398 Y C 2.592 178.566 175.900 0.124 0.000 1.119 398 Y CA -0.391 57.782 58.100 0.122 0.000 1.229 398 Y CB -0.212 38.288 38.460 0.065 0.000 1.026 398 Y HN 0.133 nan 8.280 nan 0.000 0.554 399 I N -1.162 119.591 120.570 0.306 0.000 2.361 399 I HA -0.351 3.848 4.170 0.049 0.000 0.251 399 I C 2.230 178.478 176.117 0.220 0.000 1.133 399 I CA 1.531 62.981 61.300 0.250 0.000 1.413 399 I CB -0.399 37.797 38.000 0.327 0.000 1.073 399 I HN 0.201 nan 8.210 nan 0.000 0.424 400 Y N 1.658 122.056 120.300 0.162 0.000 2.145 400 Y HA -0.286 4.295 4.550 0.051 0.000 0.286 400 Y C 2.701 178.576 175.900 -0.042 0.000 1.145 400 Y CA 2.230 60.392 58.100 0.104 0.000 1.148 400 Y CB -0.440 38.067 38.460 0.077 0.000 0.981 400 Y HN 0.037 nan 8.280 nan 0.000 0.507 401 T N 0.629 115.270 114.554 0.144 0.000 2.652 401 T HA -0.241 4.138 4.350 0.049 0.000 0.267 401 T C 2.074 176.732 174.700 -0.071 0.000 1.039 401 T CA 1.690 63.814 62.100 0.041 0.000 1.153 401 T CB -0.827 68.161 68.868 0.199 0.000 0.863 401 T HN 0.502 nan 8.240 nan 0.000 0.428 402 A N 1.178 123.983 122.820 -0.024 0.000 1.969 402 A HA 0.161 4.510 4.320 0.049 0.000 0.218 402 A C 2.596 180.042 177.584 -0.230 0.000 1.169 402 A CA 1.768 53.770 52.037 -0.059 0.000 0.635 402 A CB -1.229 17.761 19.000 -0.016 0.000 0.810 402 A HN 0.520 nan 8.150 nan 0.000 0.445 403 G N -0.285 108.220 108.800 -0.492 0.000 2.402 403 G HA2 -0.181 3.808 3.960 0.049 0.000 0.216 403 G HA3 -0.181 3.808 3.960 0.049 0.000 0.216 403 G C 1.594 175.910 174.900 -0.973 0.000 1.162 403 G CA 0.850 45.347 45.100 -1.005 0.000 0.777 403 G HN 0.514 nan 8.290 nan 0.000 0.539 404 K N -0.246 119.653 120.400 -0.835 0.000 2.211 404 K HA -0.075 4.274 4.320 0.049 0.000 0.204 404 K C 1.922 178.391 176.600 -0.219 0.000 1.047 404 K CA 0.933 56.964 56.287 -0.426 0.000 0.935 404 K CB -0.266 32.007 32.500 -0.379 0.000 0.728 404 K HN 0.341 nan 8.250 nan 0.000 0.452 405 c N 0.326 118.816 118.600 -0.183 0.000 2.673 405 c HA 0.213 4.813 4.570 0.049 0.000 0.274 405 c C 1.425 175.476 174.090 -0.065 0.000 1.276 405 c CA 0.138 56.424 56.329 -0.071 0.000 1.701 405 c CB -0.860 41.660 42.510 0.017 0.000 1.836 405 c HN 0.738 nan 8.230 nan 0.000 0.596 406 G N 0.739 109.479 108.800 -0.101 0.000 2.157 406 G HA2 -0.208 3.782 3.960 0.049 0.000 0.248 406 G HA3 -0.208 3.782 3.960 0.049 0.000 0.248 406 G C 0.010 174.887 174.900 -0.039 0.000 0.979 406 G CA -0.178 44.893 45.100 -0.049 0.000 0.650 406 G HN 0.519 nan 8.290 nan 0.000 0.529 407 L N 0.456 121.637 121.223 -0.070 0.000 2.418 407 L HA 0.704 5.073 4.340 0.049 0.000 0.265 407 L C 0.966 177.827 176.870 -0.015 0.000 1.143 407 L CA -0.850 53.965 54.840 -0.042 0.000 0.809 407 L CB 1.386 43.413 42.059 -0.053 0.000 1.124 407 L HN 0.319 nan 8.230 nan 0.000 0.456 408 V N -0.573 119.349 119.914 0.014 0.000 2.823 408 V HA 0.622 4.771 4.120 0.049 0.000 0.312 408 V C -2.611 173.496 176.094 0.023 0.000 1.072 408 V CA -2.321 60.008 62.300 0.048 0.000 0.937 408 V CB 1.655 33.514 31.823 0.060 0.000 1.013 408 V HN 0.542 nan 8.190 nan 0.000 0.430 409 P HA 0.297 nan 4.420 nan 0.000 0.271 409 P C 0.159 177.433 177.300 -0.043 0.000 1.216 409 P CA 0.051 63.098 63.100 -0.087 0.000 0.776 409 P CB 2.004 33.531 31.700 -0.288 0.000 0.881 410 V N 2.781 122.685 119.914 -0.017 0.000 2.996 410 V HA 0.236 4.385 4.120 0.049 0.000 0.235 410 V C 0.791 176.916 176.094 0.052 0.000 1.205 410 V CA 0.746 63.070 62.300 0.041 0.000 1.225 410 V CB -0.016 31.857 31.823 0.084 0.000 0.995 410 V HN 0.389 nan 8.190 nan 0.000 0.484 411 L N -0.359 120.904 121.223 0.066 0.000 2.466 411 L HA 0.817 5.186 4.340 0.049 0.000 0.258 411 L C -0.880 176.043 176.870 0.087 0.000 0.973 411 L CA -0.538 54.355 54.840 0.089 0.000 0.826 411 L CB 2.167 44.313 42.059 0.145 0.000 1.372 411 L HN 0.141 nan 8.230 nan 0.000 0.409 412 A N 1.283 124.158 122.820 0.092 0.000 2.325 412 A HA 0.601 4.950 4.320 0.049 0.000 0.333 412 A C -0.476 177.183 177.584 0.124 0.000 1.155 412 A CA -0.535 51.587 52.037 0.141 0.000 0.814 412 A CB 0.745 19.878 19.000 0.222 0.000 1.206 412 A HN 0.741 nan 8.150 nan 0.000 0.482 413 E N 0.969 121.259 120.200 0.151 0.000 2.452 413 E HA 0.012 4.391 4.350 0.049 0.000 0.261 413 E C -0.509 176.091 176.600 0.000 0.000 0.987 413 E CA 0.451 56.871 56.400 0.033 0.000 0.926 413 E CB 0.426 30.160 29.700 0.056 0.000 0.934 413 E HN 0.600 nan 8.360 nan 0.000 0.452 414 N N 2.192 120.837 118.700 -0.091 0.000 2.399 414 N HA 0.152 4.921 4.740 0.049 0.000 0.284 414 N C -0.796 174.637 175.510 -0.128 0.000 1.025 414 N CA -0.620 52.385 53.050 -0.075 0.000 0.885 414 N CB 1.050 39.502 38.487 -0.057 0.000 1.339 414 N HN 0.378 nan 8.380 nan 0.000 0.487 415 R N 1.474 121.909 120.500 -0.109 0.000 2.608 415 R HA 0.358 4.727 4.340 0.049 0.000 0.255 415 R C -0.351 175.889 176.300 -0.099 0.000 1.086 415 R CA -0.909 55.115 56.100 -0.127 0.000 1.125 415 R CB 0.715 30.934 30.300 -0.135 0.000 1.193 415 R HN 0.322 nan 8.270 nan 0.000 0.553 416 K N 0.952 121.293 120.400 -0.099 0.000 2.416 416 K HA 0.101 4.450 4.320 0.049 0.000 0.283 416 K C -0.371 176.183 176.600 -0.078 0.000 1.037 416 K CA -0.253 55.986 56.287 -0.080 0.000 0.995 416 K CB 0.687 33.140 32.500 -0.078 0.000 0.938 416 K HN 0.766 nan 8.250 nan 0.000 0.475 417 S N 0.807 116.474 115.700 -0.055 0.000 2.759 417 S HA 0.291 4.790 4.470 0.049 0.000 0.310 417 S C 0.778 175.353 174.600 -0.041 0.000 1.123 417 S CA -0.336 57.837 58.200 -0.046 0.000 0.959 417 S CB 1.544 64.736 63.200 -0.014 0.000 1.172 417 S HN 0.673 nan 8.310 nan 0.000 0.539 418 S N -0.697 114.980 115.700 -0.038 0.000 2.497 418 S HA 0.345 4.845 4.470 0.049 0.000 0.221 418 S C 0.549 175.131 174.600 -0.029 0.000 1.037 418 S CA -0.196 57.979 58.200 -0.041 0.000 0.920 418 S CB -0.229 62.937 63.200 -0.056 0.000 0.800 418 S HN 0.550 nan 8.310 nan 0.000 0.505 419 K N 0.669 121.061 120.400 -0.013 0.000 2.211 419 K HA 0.364 4.714 4.320 0.049 0.000 0.237 419 K C -0.608 176.020 176.600 0.047 0.000 1.002 419 K CA -0.462 55.802 56.287 -0.039 0.000 0.885 419 K CB 0.563 33.007 32.500 -0.093 0.000 1.136 419 K HN 0.334 nan 8.250 nan 0.000 0.448 420 H N -1.437 117.617 119.070 -0.026 0.000 2.936 420 H HA -0.170 4.415 4.556 0.048 0.000 0.276 420 H C 1.057 176.372 175.328 -0.021 0.000 1.216 420 H CA 1.011 57.047 56.048 -0.021 0.000 1.132 420 H CB -1.588 28.162 29.762 -0.020 0.000 1.303 420 H HN 0.636 nan 8.280 nan 0.000 0.370 421 S N -1.468 114.258 115.700 0.043 0.000 2.382 421 S HA -0.234 4.265 4.470 0.049 0.000 0.228 421 S C 2.347 176.958 174.600 0.018 0.000 1.027 421 S CA 1.055 59.267 58.200 0.021 0.000 0.991 421 S CB -0.240 62.957 63.200 -0.006 0.000 0.823 421 S HN 0.612 nan 8.310 nan 0.000 0.469 422 S N 2.251 117.961 115.700 0.017 0.000 2.383 422 S HA 0.040 4.539 4.470 0.049 0.000 0.229 422 S C 0.818 175.431 174.600 0.021 0.000 1.030 422 S CA 0.355 58.563 58.200 0.013 0.000 1.002 422 S CB -0.968 62.237 63.200 0.009 0.000 0.829 422 S HN 0.470 nan 8.310 nan 0.000 0.467 423 L N 2.108 123.353 121.223 0.037 0.000 2.452 423 L HA 0.337 4.707 4.340 0.049 0.000 0.267 423 L C 0.530 177.411 176.870 0.019 0.000 1.188 423 L CA -0.469 54.390 54.840 0.032 0.000 0.821 423 L CB 0.143 42.229 42.059 0.046 0.000 1.102 423 L HN 0.143 nan 8.230 nan 0.000 0.470 424 D N 0.104 120.511 120.400 0.012 0.000 2.368 424 D HA -0.037 4.632 4.640 0.049 0.000 0.240 424 D C 0.894 177.194 176.300 0.001 0.000 1.169 424 D CA -0.088 53.915 54.000 0.006 0.000 0.906 424 D CB 1.140 41.943 40.800 0.006 0.000 1.187 424 D HN 0.616 nan 8.370 nan 0.000 0.435 425 c N 2.216 120.814 118.600 -0.004 0.000 2.413 425 c HA -0.124 4.475 4.570 0.049 0.000 0.276 425 c C 2.492 176.576 174.090 -0.010 0.000 1.248 425 c CA 0.757 57.078 56.329 -0.013 0.000 1.742 425 c CB -0.945 41.553 42.510 -0.021 0.000 2.017 425 c HN 0.589 nan 8.230 nan 0.000 0.481 426 V N 0.876 120.791 119.914 0.001 0.000 2.594 426 V HA -0.141 4.008 4.120 0.049 0.000 0.253 426 V C 2.082 178.183 176.094 0.011 0.000 1.069 426 V CA 1.895 64.202 62.300 0.011 0.000 1.082 426 V CB -0.554 31.282 31.823 0.021 0.000 0.680 426 V HN 0.616 nan 8.190 nan 0.000 0.469 427 L N -1.132 120.094 121.223 0.005 0.000 2.640 427 L HA 0.221 4.590 4.340 0.049 0.000 0.230 427 L C 1.292 178.153 176.870 -0.014 0.000 1.123 427 L CA 0.059 54.901 54.840 0.004 0.000 0.900 427 L CB 0.063 42.127 42.059 0.009 0.000 1.146 427 L HN 0.118 nan 8.230 nan 0.000 0.484 428 R N 1.761 122.245 120.500 -0.027 0.000 2.438 428 R HA 0.236 4.605 4.340 0.049 0.000 0.287 428 R C -2.274 173.961 176.300 -0.108 0.000 1.077 428 R CA -1.609 54.449 56.100 -0.071 0.000 1.034 428 R CB 0.768 31.038 30.300 -0.050 0.000 0.993 428 R HN -0.163 nan 8.270 nan 0.000 0.459 429 P HA -0.000 nan 4.420 nan 0.000 0.269 429 P C -0.662 176.549 177.300 -0.149 0.000 1.209 429 P CA -0.013 62.971 63.100 -0.193 0.000 0.776 429 P CB 0.691 32.191 31.700 -0.334 0.000 0.876 430 T N -1.398 113.119 114.554 -0.062 0.000 2.913 430 T HA 0.215 4.595 4.350 0.049 0.000 0.297 430 T C 0.749 175.415 174.700 -0.057 0.000 1.029 430 T CA -0.313 61.770 62.100 -0.029 0.000 1.104 430 T CB 1.007 69.905 68.868 0.049 0.000 0.964 430 T HN 0.356 nan 8.240 nan 0.000 0.532 431 E N 0.850 121.022 120.200 -0.046 0.000 2.389 431 E HA 0.399 4.778 4.350 0.049 0.000 0.199 431 E C 1.013 177.565 176.600 -0.079 0.000 0.978 431 E CA 0.195 56.560 56.400 -0.057 0.000 0.912 431 E CB 0.251 29.925 29.700 -0.043 0.000 0.907 431 E HN 1.138 nan 8.360 nan 0.000 0.494 432 G N 0.616 109.381 108.800 -0.058 0.000 2.699 432 G HA2 -0.198 3.791 3.960 0.049 0.000 0.686 432 G HA3 -0.198 3.791 3.960 0.049 0.000 0.686 432 G C -0.904 173.955 174.900 -0.069 0.000 1.301 432 G CA -0.421 44.607 45.100 -0.120 0.000 0.816 432 G HN 0.187 nan 8.290 nan 0.000 0.595 433 Y N -1.816 118.409 120.300 -0.125 0.000 2.598 433 Y HA 0.842 5.419 4.550 0.044 0.000 0.340 433 Y C 0.191 175.998 175.900 -0.155 0.000 1.038 433 Y CA -1.930 56.082 58.100 -0.145 0.000 1.100 433 Y CB 1.337 39.704 38.460 -0.154 0.000 1.281 433 Y HN 0.549 nan 8.280 nan 0.000 0.488 434 L N 2.929 124.155 121.223 0.005 0.000 2.257 434 L HA 0.637 5.007 4.340 0.049 0.000 0.290 434 L C 0.090 177.006 176.870 0.077 0.000 1.044 434 L CA -1.083 53.706 54.840 -0.086 0.000 0.810 434 L CB 1.198 43.182 42.059 -0.124 0.000 1.193 434 L HN 0.912 nan 8.230 nan 0.000 0.425 435 A N 4.592 127.447 122.820 0.059 0.000 2.404 435 A HA 0.542 4.892 4.320 0.049 0.000 0.273 435 A C -0.042 177.653 177.584 0.185 0.000 1.144 435 A CA -0.370 51.766 52.037 0.165 0.000 0.806 435 A CB 0.350 19.423 19.000 0.122 0.000 1.080 435 A HN 0.569 nan 8.150 nan 0.000 0.509 436 V N -0.361 119.678 119.914 0.208 0.000 2.960 436 V HA 0.950 5.099 4.120 0.049 0.000 0.315 436 V C 0.094 176.331 176.094 0.238 0.000 1.087 436 V CA -0.566 61.853 62.300 0.197 0.000 0.982 436 V CB 1.531 33.444 31.823 0.150 0.000 1.039 436 V HN 1.493 nan 8.190 nan 0.000 0.437 437 A N 2.364 125.316 122.820 0.220 0.000 2.303 437 A HA 0.862 5.212 4.320 0.049 0.000 0.320 437 A C -0.607 177.008 177.584 0.052 0.000 1.192 437 A CA -0.620 51.488 52.037 0.117 0.000 0.821 437 A CB 1.251 20.433 19.000 0.304 0.000 1.188 437 A HN 1.351 nan 8.150 nan 0.000 0.492 438 V N 3.111 123.006 119.914 -0.031 0.000 2.604 438 V HA 0.701 4.850 4.120 0.049 0.000 0.305 438 V C 0.157 176.284 176.094 0.055 0.000 1.043 438 V CA -0.487 61.853 62.300 0.066 0.000 0.888 438 V CB 1.238 33.136 31.823 0.126 0.000 0.995 438 V HN 1.135 nan 8.190 nan 0.000 0.429 439 V N 1.345 121.338 119.914 0.132 0.000 3.141 439 V HA 0.784 4.933 4.120 0.049 0.000 0.312 439 V C -0.577 175.611 176.094 0.156 0.000 1.157 439 V CA -1.363 60.996 62.300 0.099 0.000 1.041 439 V CB 2.114 33.964 31.823 0.044 0.000 1.071 439 V HN 0.642 nan 8.190 nan 0.000 0.441 440 K N 1.391 121.805 120.400 0.024 0.000 2.298 440 K HA 0.319 4.668 4.320 0.049 0.000 0.280 440 K C 1.041 177.582 176.600 -0.098 0.000 1.032 440 K CA 0.219 56.425 56.287 -0.135 0.000 0.958 440 K CB 0.988 33.383 32.500 -0.176 0.000 0.978 440 K HN 0.831 nan 8.250 nan 0.000 0.472 441 K N 2.510 122.827 120.400 -0.139 0.000 2.059 441 K HA -0.248 4.101 4.320 0.049 0.000 0.212 441 K C 1.406 177.961 176.600 -0.074 0.000 1.050 441 K CA 1.902 58.140 56.287 -0.082 0.000 0.927 441 K CB -0.109 32.334 32.500 -0.095 0.000 0.714 441 K HN 0.691 nan 8.250 nan 0.000 0.447 442 A N 1.277 124.034 122.820 -0.105 0.000 2.131 442 A HA -0.143 4.207 4.320 0.049 0.000 0.220 442 A C 1.176 178.725 177.584 -0.058 0.000 1.158 442 A CA 1.067 53.056 52.037 -0.080 0.000 0.665 442 A CB -0.383 18.560 19.000 -0.095 0.000 0.795 442 A HN 0.338 nan 8.150 nan 0.000 0.460 443 N N 1.561 120.229 118.700 -0.054 0.000 3.188 443 N HA 0.110 4.879 4.740 0.049 0.000 0.279 443 N C -0.741 174.758 175.510 -0.018 0.000 1.213 443 N CA -0.005 53.024 53.050 -0.035 0.000 1.138 443 N CB -0.211 38.255 38.487 -0.035 0.000 1.417 443 N HN 0.541 nan 8.380 nan 0.000 0.526 444 E N -0.543 119.648 120.200 -0.016 0.000 2.404 444 E HA 0.248 4.627 4.350 0.049 0.000 0.261 444 E C 1.034 177.636 176.600 0.003 0.000 1.074 444 E CA 0.214 56.611 56.400 -0.005 0.000 0.917 444 E CB 0.468 30.163 29.700 -0.008 0.000 0.965 444 E HN 0.480 nan 8.360 nan 0.000 0.433 445 G N 1.385 110.192 108.800 0.012 0.000 2.175 445 G HA2 -0.295 3.695 3.960 0.049 0.000 0.265 445 G HA3 -0.295 3.695 3.960 0.049 0.000 0.265 445 G C -0.077 174.837 174.900 0.023 0.000 0.979 445 G CA 0.452 45.563 45.100 0.018 0.000 0.663 445 G HN 0.339 nan 8.290 nan 0.000 0.533 446 L N 2.583 123.822 121.223 0.026 0.000 2.278 446 L HA 0.734 5.103 4.340 0.049 0.000 0.287 446 L C 0.750 177.660 176.870 0.068 0.000 1.072 446 L CA 0.404 55.267 54.840 0.037 0.000 0.819 446 L CB 0.700 42.775 42.059 0.027 0.000 1.176 446 L HN 0.511 nan 8.230 nan 0.000 0.435 447 T N 0.725 115.333 114.554 0.089 0.000 2.773 447 T HA 0.194 4.573 4.350 0.049 0.000 0.278 447 T C 0.706 175.531 174.700 0.207 0.000 1.011 447 T CA -0.528 61.660 62.100 0.148 0.000 1.014 447 T CB 0.345 69.294 68.868 0.136 0.000 1.293 447 T HN 0.681 nan 8.240 nan 0.000 0.554 448 W N 1.259 122.617 121.300 0.097 0.000 2.342 448 W HA -0.109 4.573 4.660 0.038 0.000 0.297 448 W C 0.773 177.376 176.519 0.140 0.000 1.213 448 W CA 1.425 58.851 57.345 0.134 0.000 1.251 448 W CB -0.293 29.232 29.460 0.109 0.000 1.136 448 W HN 0.633 nan 8.180 nan 0.000 0.526 449 N N 0.302 119.107 118.700 0.176 0.000 2.449 449 N HA -0.081 4.689 4.740 0.049 0.000 0.191 449 N C 0.764 176.283 175.510 0.014 0.000 1.161 449 N CA 1.171 54.270 53.050 0.082 0.000 0.863 449 N CB 0.118 38.683 38.487 0.130 0.000 0.980 449 N HN 0.078 nan 8.380 nan 0.000 0.458 450 S N -0.760 114.940 115.700 0.001 0.000 2.902 450 S HA 0.303 4.803 4.470 0.049 0.000 0.250 450 S C 1.021 175.589 174.600 -0.053 0.000 1.046 450 S CA -0.535 57.647 58.200 -0.030 0.000 1.069 450 S CB -0.396 62.802 63.200 -0.004 0.000 0.967 450 S HN 0.068 nan 8.310 nan 0.000 0.530 451 L N 0.634 121.808 121.223 -0.081 0.000 2.313 451 L HA 0.238 4.608 4.340 0.049 0.000 0.214 451 L C 1.473 178.179 176.870 -0.272 0.000 1.119 451 L CA 0.505 55.334 54.840 -0.018 0.000 0.809 451 L CB -0.109 41.999 42.059 0.081 0.000 0.933 451 L HN 0.368 nan 8.230 nan 0.000 0.449 452 K N 1.023 121.053 120.400 -0.617 0.000 2.451 452 K HA -0.103 4.247 4.320 0.049 0.000 0.280 452 K C -0.076 176.217 176.600 -0.513 0.000 1.020 452 K CA 0.419 56.060 56.287 -1.077 0.000 1.008 452 K CB 0.422 32.385 32.500 -0.896 0.000 0.917 452 K HN 0.073 nan 8.250 nan 0.000 0.478 453 D N 1.063 121.189 120.400 -0.457 0.000 3.028 453 D HA -0.157 4.512 4.640 0.049 0.000 0.207 453 D C -0.404 175.878 176.300 -0.030 0.000 1.100 453 D CA 1.193 55.089 54.000 -0.172 0.000 0.995 453 D CB -0.328 40.383 40.800 -0.148 0.000 1.108 453 D HN 0.491 nan 8.370 nan 0.000 0.421 454 K N 0.418 120.851 120.400 0.055 0.000 2.179 454 K HA 0.434 4.784 4.320 0.049 0.000 0.238 454 K C 0.773 177.495 176.600 0.203 0.000 1.033 454 K CA -0.268 56.097 56.287 0.130 0.000 0.926 454 K CB 0.710 33.288 32.500 0.130 0.000 1.151 454 K HN 0.002 nan 8.250 nan 0.000 0.492 455 K N 1.017 121.459 120.400 0.069 0.000 2.185 455 K HA 0.246 4.595 4.320 0.049 0.000 0.269 455 K C -0.302 176.201 176.600 -0.162 0.000 0.987 455 K CA -0.404 55.881 56.287 -0.003 0.000 0.865 455 K CB 1.417 33.901 32.500 -0.026 0.000 1.090 455 K HN 0.660 nan 8.250 nan 0.000 0.450 456 S N 0.714 116.258 115.700 -0.259 0.000 2.532 456 S HA 0.552 5.052 4.470 0.049 0.000 0.301 456 S C -0.465 173.980 174.600 -0.259 0.000 1.083 456 S CA -0.852 57.062 58.200 -0.477 0.000 1.025 456 S CB 1.040 63.587 63.200 -1.088 0.000 1.056 456 S HN 0.601 nan 8.310 nan 0.000 0.494 457 c N 3.590 121.977 118.600 -0.356 0.000 2.340 457 c HA 0.671 5.270 4.570 0.049 0.000 0.323 457 c C -0.324 173.653 174.090 -0.188 0.000 1.260 457 c CA -0.614 55.602 56.329 -0.189 0.000 1.464 457 c CB -0.474 41.913 42.510 -0.204 0.000 2.156 457 c HN 0.901 nan 8.230 nan 0.000 0.476 458 H N 1.144 120.317 119.070 0.172 0.000 2.690 458 H HA 0.271 4.858 4.556 0.052 0.000 0.368 458 H C 0.931 176.343 175.328 0.140 0.000 1.150 458 H CA -0.061 56.137 56.048 0.251 0.000 1.174 458 H CB 2.089 32.056 29.762 0.342 0.000 1.684 458 H HN 0.704 nan 8.280 nan 0.000 0.538 459 T N 0.196 114.866 114.554 0.193 0.000 2.684 459 T HA 0.132 4.511 4.350 0.049 0.000 0.267 459 T C 0.844 175.491 174.700 -0.088 0.000 1.036 459 T CA 0.858 62.924 62.100 -0.056 0.000 1.148 459 T CB 0.174 68.909 68.868 -0.220 0.000 0.863 459 T HN 0.738 nan 8.240 nan 0.000 0.436 460 A N -0.505 122.348 122.820 0.056 0.000 2.550 460 A HA 0.541 4.891 4.320 0.049 0.000 0.295 460 A C -0.744 176.817 177.584 -0.039 0.000 1.001 460 A CA -0.825 51.261 52.037 0.081 0.000 0.660 460 A CB 0.579 19.700 19.000 0.202 0.000 1.308 460 A HN 0.301 nan 8.150 nan 0.000 0.426 461 V N 2.124 121.875 119.914 -0.271 0.000 2.763 461 V HA 0.297 4.446 4.120 0.049 0.000 0.306 461 V C 0.891 176.702 176.094 -0.472 0.000 1.059 461 V CA 1.855 63.671 62.300 -0.806 0.000 1.138 461 V CB 0.658 31.917 31.823 -0.939 0.000 0.940 461 V HN 1.097 nan 8.190 nan 0.000 0.489 462 D N 1.059 121.135 120.400 -0.540 0.000 2.911 462 D HA -0.143 4.526 4.640 0.049 0.000 0.199 462 D C 0.516 176.651 176.300 -0.274 0.000 1.041 462 D CA 1.124 54.977 54.000 -0.246 0.000 1.013 462 D CB -0.517 40.165 40.800 -0.197 0.000 1.093 462 D HN 0.690 nan 8.370 nan 0.000 0.431 463 R N -0.062 120.338 120.500 -0.167 0.000 2.536 463 R HA 0.490 4.859 4.340 0.049 0.000 0.279 463 R C 1.544 177.897 176.300 0.088 0.000 1.001 463 R CA -0.159 55.849 56.100 -0.154 0.000 1.027 463 R CB 0.780 30.996 30.300 -0.139 0.000 1.096 463 R HN -0.094 nan 8.270 nan 0.000 0.502 464 T N 1.232 115.872 114.554 0.144 0.000 2.569 464 T HA -0.213 4.166 4.350 0.049 0.000 0.263 464 T C 1.771 176.588 174.700 0.194 0.000 1.074 464 T CA 1.941 64.162 62.100 0.201 0.000 1.176 464 T CB -0.212 68.718 68.868 0.103 0.000 0.863 464 T HN 0.742 nan 8.240 nan 0.000 0.410 465 A N 0.885 123.873 122.820 0.280 0.000 2.014 465 A HA 0.274 4.623 4.320 0.049 0.000 0.218 465 A C 2.483 180.247 177.584 0.300 0.000 1.163 465 A CA 1.532 53.755 52.037 0.311 0.000 0.652 465 A CB -0.950 18.341 19.000 0.485 0.000 0.808 465 A HN 0.534 nan 8.150 nan 0.000 0.449 466 G N -2.899 106.066 108.800 0.276 0.000 2.603 466 G HA2 0.047 4.037 3.960 0.049 0.000 0.214 466 G HA3 0.047 4.037 3.960 0.049 0.000 0.214 466 G C 1.166 176.328 174.900 0.436 0.000 1.140 466 G CA 0.835 46.139 45.100 0.340 0.000 0.800 466 G HN 0.595 nan 8.290 nan 0.000 0.533 467 W N -0.365 120.970 121.300 0.059 0.000 5.240 467 W HA 0.071 4.762 4.660 0.052 0.000 0.175 467 W C 1.403 177.860 176.519 -0.103 0.000 1.922 467 W CA 0.156 57.470 57.345 -0.051 0.000 2.107 467 W CB -0.330 29.062 29.460 -0.113 0.000 0.882 467 W HN 0.038 nan 8.180 nan 0.000 1.029 468 N N 1.699 120.477 118.700 0.129 0.000 2.061 468 N HA -0.193 4.576 4.740 0.049 0.000 0.193 468 N C 1.508 176.990 175.510 -0.047 0.000 1.030 468 N CA 2.344 55.411 53.050 0.027 0.000 0.856 468 N CB -0.721 37.853 38.487 0.144 0.000 1.023 468 N HN 0.085 nan 8.380 nan 0.000 0.424 469 I N 1.431 122.015 120.570 0.023 0.000 2.110 469 I HA -0.121 4.078 4.170 0.049 0.000 0.236 469 I C -0.677 175.396 176.117 -0.073 0.000 1.068 469 I CA 1.174 62.477 61.300 0.006 0.000 1.333 469 I CB -2.402 35.623 38.000 0.042 0.000 1.054 469 I HN 0.081 nan 8.210 nan 0.000 0.402 470 P HA -0.142 nan 4.420 nan 0.000 0.216 470 P C 1.910 179.029 177.300 -0.302 0.000 1.153 470 P CA 1.574 64.547 63.100 -0.211 0.000 0.848 470 P CB -0.127 31.121 31.700 -0.754 0.000 0.787 471 M N -0.829 118.462 119.600 -0.515 0.000 2.254 471 M HA 0.040 4.549 4.480 0.049 0.000 0.265 471 M C 2.403 178.457 176.300 -0.411 0.000 1.066 471 M CA 1.609 56.525 55.300 -0.639 0.000 1.123 471 M CB -2.182 29.659 32.600 -1.266 0.000 1.388 471 M HN -0.018 nan 8.290 nan 0.000 0.425 472 G N 0.613 109.232 108.800 -0.302 0.000 2.440 472 G HA2 -0.166 3.823 3.960 0.049 0.000 0.218 472 G HA3 -0.166 3.823 3.960 0.049 0.000 0.218 472 G C 1.697 176.529 174.900 -0.114 0.000 1.154 472 G CA 0.528 45.523 45.100 -0.175 0.000 0.767 472 G HN 0.391 nan 8.290 nan 0.000 0.552 473 L N -0.194 120.986 121.223 -0.073 0.000 2.093 473 L HA 0.054 4.424 4.340 0.049 0.000 0.208 473 L C 2.798 179.671 176.870 0.004 0.000 1.085 473 L CA 0.545 55.394 54.840 0.016 0.000 0.755 473 L CB -0.256 41.874 42.059 0.118 0.000 0.904 473 L HN 0.181 nan 8.230 nan 0.000 0.435 474 I N -1.222 119.269 120.570 -0.131 0.000 2.315 474 I HA -0.230 3.969 4.170 0.049 0.000 0.248 474 I C 2.374 178.308 176.117 -0.305 0.000 1.117 474 I CA 0.751 61.825 61.300 -0.378 0.000 1.404 474 I CB -0.075 37.453 38.000 -0.788 0.000 1.071 474 I HN -0.029 nan 8.210 nan 0.000 0.419 475 V N 1.082 120.873 119.914 -0.205 0.000 2.261 475 V HA -0.294 3.856 4.120 0.049 0.000 0.246 475 V C 2.170 178.223 176.094 -0.069 0.000 1.047 475 V CA 2.044 64.281 62.300 -0.105 0.000 1.015 475 V CB -0.799 30.995 31.823 -0.049 0.000 0.642 475 V HN 0.434 nan 8.190 nan 0.000 0.446 476 N N 0.089 118.754 118.700 -0.057 0.000 2.061 476 N HA -0.226 4.544 4.740 0.049 0.000 0.193 476 N C 1.914 177.413 175.510 -0.017 0.000 1.030 476 N CA 1.671 54.704 53.050 -0.029 0.000 0.856 476 N CB -0.378 38.096 38.487 -0.021 0.000 1.023 476 N HN 0.586 nan 8.380 nan 0.000 0.424 477 Q N -0.900 118.890 119.800 -0.017 0.000 2.172 477 Q HA -0.033 4.337 4.340 0.049 0.000 0.200 477 Q C 1.683 177.679 176.000 -0.006 0.000 0.964 477 Q CA 1.590 57.399 55.803 0.010 0.000 0.855 477 Q CB -0.025 28.753 28.738 0.066 0.000 0.918 477 Q HN 0.598 nan 8.270 nan 0.000 0.444 478 T N -3.899 110.627 114.554 -0.046 0.000 3.081 478 T HA 0.194 4.573 4.350 0.049 0.000 0.250 478 T C 1.317 176.012 174.700 -0.008 0.000 1.100 478 T CA 0.353 62.443 62.100 -0.017 0.000 1.038 478 T CB 0.275 69.130 68.868 -0.022 0.000 0.962 478 T HN 0.365 nan 8.240 nan 0.000 0.516 479 G N 0.834 109.625 108.800 -0.014 0.000 2.341 479 G HA2 -0.188 3.801 3.960 0.049 0.000 0.292 479 G HA3 -0.188 3.801 3.960 0.049 0.000 0.292 479 G C 0.001 174.897 174.900 -0.006 0.000 1.021 479 G CA 0.503 45.599 45.100 -0.007 0.000 0.905 479 G HN 1.102 nan 8.290 nan 0.000 0.508 480 S N -2.219 113.475 115.700 -0.010 0.000 2.540 480 S HA 0.479 4.978 4.470 0.049 0.000 0.275 480 S C 0.861 175.461 174.600 -0.001 0.000 1.123 480 S CA 0.041 58.237 58.200 -0.007 0.000 0.907 480 S CB 1.214 64.411 63.200 -0.005 0.000 1.081 480 S HN 0.607 nan 8.310 nan 0.000 0.476 481 c N 3.465 122.063 118.600 -0.004 0.000 2.626 481 c HA 0.422 5.021 4.570 0.049 0.000 0.266 481 c C 1.851 175.869 174.090 -0.120 0.000 1.317 481 c CA 0.366 56.703 56.329 0.014 0.000 1.716 481 c CB -1.690 40.831 42.510 0.018 0.000 1.819 481 c HN 0.852 nan 8.230 nan 0.000 0.578 482 A N 0.971 123.720 122.820 -0.118 0.000 2.810 482 A HA 0.266 4.615 4.320 0.049 0.000 0.247 482 A C 1.123 178.612 177.584 -0.159 0.000 1.576 482 A CA -0.286 51.636 52.037 -0.192 0.000 1.294 482 A CB -1.181 17.765 19.000 -0.091 0.000 0.976 482 A HN 0.738 nan 8.150 nan 0.000 0.631 483 F N -1.472 118.473 119.950 -0.008 0.000 2.494 483 F HA -0.114 4.442 4.527 0.049 0.000 0.298 483 F C 1.255 177.097 175.800 0.069 0.000 1.106 483 F CA 0.921 58.895 58.000 -0.044 0.000 1.452 483 F CB -0.183 38.725 39.000 -0.153 0.000 1.085 483 F HN 0.355 nan 8.300 nan 0.000 0.569 484 D N 0.818 121.120 120.400 -0.163 0.000 2.363 484 D HA -0.093 4.576 4.640 0.049 0.000 0.220 484 D C 1.433 177.793 176.300 0.099 0.000 0.994 484 D CA 0.832 54.865 54.000 0.055 0.000 0.890 484 D CB -0.146 40.581 40.800 -0.122 0.000 0.906 484 D HN 0.596 nan 8.370 nan 0.000 0.530 485 E N -1.693 118.547 120.200 0.068 0.000 2.562 485 E HA 0.059 4.438 4.350 0.049 0.000 0.214 485 E C 0.908 177.551 176.600 0.071 0.000 0.979 485 E CA -0.368 56.068 56.400 0.060 0.000 1.002 485 E CB 0.286 29.991 29.700 0.008 0.000 1.048 485 E HN 0.148 nan 8.360 nan 0.000 0.488 486 F N 0.892 120.789 119.950 -0.088 0.000 2.075 486 F HA -0.043 4.509 4.527 0.042 0.000 0.297 486 F C 0.482 176.103 175.800 -0.299 0.000 1.113 486 F CA 1.158 58.997 58.000 -0.268 0.000 1.218 486 F CB 0.189 38.912 39.000 -0.462 0.000 0.984 486 F HN -0.185 nan 8.300 nan 0.000 0.472 487 F N 0.228 120.272 119.950 0.155 0.000 2.379 487 F HA 0.202 4.754 4.527 0.042 0.000 0.332 487 F C 1.742 177.565 175.800 0.037 0.000 1.096 487 F CA -0.138 57.903 58.000 0.068 0.000 1.105 487 F CB 0.885 40.019 39.000 0.223 0.000 1.189 487 F HN -0.093 nan 8.300 nan 0.000 0.515 488 S N 0.607 116.420 115.700 0.188 0.000 2.383 488 S HA -0.008 4.491 4.470 0.049 0.000 0.227 488 S C 0.250 174.931 174.600 0.134 0.000 1.026 488 S CA 0.623 58.887 58.200 0.106 0.000 0.981 488 S CB -0.176 63.057 63.200 0.055 0.000 0.818 488 S HN 0.726 nan 8.310 nan 0.000 0.472 489 Q N -0.451 119.448 119.800 0.166 0.000 2.391 489 Q HA 0.665 5.035 4.340 0.049 0.000 0.279 489 Q C -1.701 174.391 176.000 0.152 0.000 1.028 489 Q CA -0.448 55.439 55.803 0.139 0.000 0.836 489 Q CB 2.559 31.347 28.738 0.083 0.000 1.414 489 Q HN 0.275 nan 8.270 nan 0.000 0.397 490 S N 0.155 115.955 115.700 0.166 0.000 2.651 490 S HA 0.557 5.057 4.470 0.049 0.000 0.279 490 S C -1.578 173.127 174.600 0.174 0.000 1.148 490 S CA -0.599 57.715 58.200 0.189 0.000 0.837 490 S CB 1.902 65.297 63.200 0.325 0.000 1.138 490 S HN 0.703 nan 8.310 nan 0.000 0.478 491 c N 2.341 121.058 118.600 0.195 0.000 2.293 491 c HA 0.844 5.443 4.570 0.049 0.000 0.323 491 c C -0.127 174.140 174.090 0.296 0.000 1.240 491 c CA -0.211 56.242 56.329 0.208 0.000 1.497 491 c CB -1.009 41.610 42.510 0.181 0.000 2.171 491 c HN 0.889 nan 8.230 nan 0.000 0.465 492 A N 7.952 130.913 122.820 0.234 0.000 2.943 492 A HA 0.622 4.971 4.320 0.049 0.000 0.327 492 A C -2.808 174.824 177.584 0.080 0.000 1.141 492 A CA -1.031 51.113 52.037 0.179 0.000 0.773 492 A CB 0.239 19.292 19.000 0.088 0.000 1.143 492 A HN 0.694 nan 8.150 nan 0.000 0.463 493 P HA 0.230 nan 4.420 nan 0.000 0.261 493 P C 1.232 178.565 177.300 0.054 0.000 1.173 493 P CA 2.353 65.539 63.100 0.143 0.000 0.760 493 P CB 0.722 32.611 31.700 0.315 0.000 0.783 494 G N 1.190 110.002 108.800 0.021 0.000 2.195 494 G HA2 -0.102 3.887 3.960 0.049 0.000 0.224 494 G HA3 -0.102 3.887 3.960 0.049 0.000 0.224 494 G C 0.423 175.282 174.900 -0.068 0.000 0.990 494 G CA 0.028 45.114 45.100 -0.023 0.000 0.639 494 G HN 0.836 nan 8.290 nan 0.000 0.514 495 A N -0.097 122.680 122.820 -0.072 0.000 2.240 495 A HA 0.611 4.960 4.320 0.049 0.000 0.292 495 A C 0.287 177.875 177.584 0.006 0.000 1.121 495 A CA 0.485 52.494 52.037 -0.047 0.000 0.851 495 A CB 0.295 19.277 19.000 -0.030 0.000 1.167 495 A HN 0.468 nan 8.150 nan 0.000 0.503 496 D N -0.224 120.193 120.400 0.027 0.000 2.401 496 D HA 0.201 4.870 4.640 0.049 0.000 0.254 496 D C -1.688 174.635 176.300 0.038 0.000 1.192 496 D CA -1.534 52.485 54.000 0.031 0.000 0.885 496 D CB 0.873 41.694 40.800 0.035 0.000 1.147 496 D HN 0.043 nan 8.370 nan 0.000 0.478 497 P HA -0.114 nan 4.420 nan 0.000 0.221 497 P C 0.504 177.827 177.300 0.039 0.000 1.145 497 P CA 1.186 64.308 63.100 0.036 0.000 0.795 497 P CB 0.254 31.970 31.700 0.026 0.000 0.775 498 K N -0.606 119.815 120.400 0.035 0.000 2.459 498 K HA 0.058 4.407 4.320 0.049 0.000 0.193 498 K C 1.121 177.746 176.600 0.042 0.000 1.030 498 K CA 0.172 56.480 56.287 0.034 0.000 1.026 498 K CB -0.215 32.301 32.500 0.027 0.000 0.809 498 K HN 0.227 nan 8.250 nan 0.000 0.504 499 S N 0.318 116.049 115.700 0.052 0.000 2.707 499 S HA 0.167 4.666 4.470 0.049 0.000 0.276 499 S C 1.234 175.882 174.600 0.080 0.000 1.179 499 S CA -0.893 57.345 58.200 0.063 0.000 0.992 499 S CB 1.324 64.567 63.200 0.071 0.000 1.030 499 S HN 0.272 nan 8.310 nan 0.000 0.554 500 R N 0.217 120.772 120.500 0.092 0.000 2.189 500 R HA 0.037 4.406 4.340 0.049 0.000 0.223 500 R C 1.622 178.010 176.300 0.148 0.000 1.092 500 R CA 1.071 57.236 56.100 0.110 0.000 0.989 500 R CB -1.113 29.253 30.300 0.110 0.000 0.876 500 R HN 0.676 nan 8.270 nan 0.000 0.457 501 L N 0.384 121.708 121.223 0.169 0.000 2.450 501 L HA -0.100 4.269 4.340 0.049 0.000 0.224 501 L C 1.430 178.397 176.870 0.161 0.000 1.149 501 L CA 0.585 55.547 54.840 0.204 0.000 0.816 501 L CB -0.049 42.149 42.059 0.232 0.000 0.932 501 L HN 0.323 nan 8.230 nan 0.000 0.449 502 c N -1.603 117.072 118.600 0.125 0.000 3.336 502 c HA 0.335 4.934 4.570 0.049 0.000 0.291 502 c C 2.647 176.799 174.090 0.104 0.000 1.363 502 c CA -0.191 56.203 56.329 0.110 0.000 1.737 502 c CB -0.289 42.270 42.510 0.082 0.000 2.274 502 c HN 0.533 nan 8.230 nan 0.000 0.663 503 A N 0.710 123.590 122.820 0.101 0.000 1.978 503 A HA -0.127 4.222 4.320 0.049 0.000 0.220 503 A C 1.687 179.324 177.584 0.088 0.000 1.170 503 A CA 1.753 53.840 52.037 0.084 0.000 0.636 503 A CB -0.274 18.773 19.000 0.078 0.000 0.810 503 A HN 0.451 nan 8.150 nan 0.000 0.448 504 L N -0.840 120.444 121.223 0.101 0.000 2.585 504 L HA 0.162 4.531 4.340 0.049 0.000 0.226 504 L C 0.749 177.733 176.870 0.189 0.000 1.113 504 L CA -0.062 54.837 54.840 0.099 0.000 0.876 504 L CB -0.644 41.439 42.059 0.040 0.000 1.072 504 L HN 0.349 nan 8.230 nan 0.000 0.468 505 c N -0.773 117.946 118.600 0.198 0.000 2.656 505 c HA 0.448 5.048 4.570 0.049 0.000 0.391 505 c C 1.783 175.971 174.090 0.163 0.000 1.300 505 c CA 0.105 56.586 56.329 0.252 0.000 2.302 505 c CB 0.770 43.382 42.510 0.170 0.000 2.655 505 c HN 0.550 nan 8.230 nan 0.000 0.656 506 A N 1.065 123.918 122.820 0.055 0.000 2.287 506 A HA 0.584 4.933 4.320 0.049 0.000 0.214 506 A C 1.112 178.658 177.584 -0.064 0.000 1.228 506 A CA 1.040 53.053 52.037 -0.041 0.000 0.939 506 A CB -0.726 18.143 19.000 -0.218 0.000 0.992 506 A HN 2.090 nan 8.150 nan 0.000 0.502 507 G N 0.879 109.641 108.800 -0.062 0.000 2.598 507 G HA2 -0.124 3.865 3.960 0.049 0.000 0.244 507 G HA3 -0.124 3.865 3.960 0.049 0.000 0.244 507 G C -0.215 174.636 174.900 -0.081 0.000 1.302 507 G CA 0.256 45.324 45.100 -0.053 0.000 0.903 507 G HN 1.043 nan 8.290 nan 0.000 0.575 508 D N -0.671 119.696 120.400 -0.055 0.000 2.507 508 D HA 0.413 5.082 4.640 0.049 0.000 0.280 508 D C 1.418 177.690 176.300 -0.047 0.000 1.219 508 D CA 0.448 54.417 54.000 -0.051 0.000 1.085 508 D CB -0.221 40.559 40.800 -0.034 0.000 1.134 508 D HN 0.738 nan 8.370 nan 0.000 0.583 509 D N -1.977 118.404 120.400 -0.031 0.000 2.351 509 D HA -0.199 4.470 4.640 0.049 0.000 0.216 509 D C 1.084 177.374 176.300 -0.016 0.000 0.968 509 D CA 1.245 55.232 54.000 -0.021 0.000 0.899 509 D CB -0.153 40.642 40.800 -0.008 0.000 0.907 509 D HN 0.425 nan 8.370 nan 0.000 0.514 510 Q N -0.999 118.791 119.800 -0.017 0.000 2.189 510 Q HA 0.247 4.617 4.340 0.049 0.000 0.223 510 Q C 1.086 177.079 176.000 -0.012 0.000 0.828 510 Q CA 0.207 56.004 55.803 -0.011 0.000 0.967 510 Q CB 1.324 30.057 28.738 -0.008 0.000 1.139 510 Q HN 0.423 nan 8.270 nan 0.000 0.497 511 G N 1.375 110.164 108.800 -0.019 0.000 2.148 511 G HA2 -0.262 3.727 3.960 0.049 0.000 0.254 511 G HA3 -0.262 3.727 3.960 0.049 0.000 0.254 511 G C 0.111 175.004 174.900 -0.012 0.000 0.981 511 G CA 0.055 45.146 45.100 -0.015 0.000 0.670 511 G HN 0.237 nan 8.290 nan 0.000 0.528 512 L N -0.309 120.905 121.223 -0.015 0.000 2.439 512 L HA 0.486 4.856 4.340 0.049 0.000 0.259 512 L C 0.957 177.816 176.870 -0.018 0.000 1.129 512 L CA -0.153 54.679 54.840 -0.014 0.000 0.803 512 L CB 0.624 42.675 42.059 -0.014 0.000 1.161 512 L HN 0.091 nan 8.230 nan 0.000 0.462 513 D N 0.433 120.823 120.400 -0.017 0.000 2.870 513 D HA -0.174 4.495 4.640 0.049 0.000 0.228 513 D C 0.288 176.579 176.300 -0.015 0.000 1.147 513 D CA 0.944 54.931 54.000 -0.021 0.000 0.757 513 D CB -0.565 40.215 40.800 -0.033 0.000 1.091 513 D HN 0.520 nan 8.370 nan 0.000 0.429 514 K N -0.158 120.240 120.400 -0.004 0.000 2.472 514 K HA 0.148 4.498 4.320 0.049 0.000 0.280 514 K C 0.939 177.553 176.600 0.023 0.000 1.028 514 K CA 0.616 56.910 56.287 0.011 0.000 1.045 514 K CB 0.296 32.807 32.500 0.019 0.000 0.902 514 K HN 0.410 nan 8.250 nan 0.000 0.478 515 c N 2.646 121.270 118.600 0.041 0.000 4.497 515 c HA -0.176 4.423 4.570 0.049 0.000 0.268 515 c C 0.482 174.594 174.090 0.035 0.000 1.343 515 c CA 0.349 56.713 56.329 0.059 0.000 1.742 515 c CB -2.652 39.893 42.510 0.059 0.000 1.450 515 c HN 0.711 nan 8.230 nan 0.000 0.733 516 V N -0.409 119.505 119.914 0.001 0.000 2.715 516 V HA 0.484 4.633 4.120 0.049 0.000 0.299 516 V C -1.255 174.797 176.094 -0.070 0.000 1.054 516 V CA -0.535 61.742 62.300 -0.038 0.000 1.077 516 V CB 0.715 32.496 31.823 -0.070 0.000 0.972 516 V HN 0.393 nan 8.190 nan 0.000 0.484 517 P HA 0.287 nan 4.420 nan 0.000 0.219 517 P C -1.060 175.874 177.300 -0.609 0.000 1.832 517 P CA 0.092 63.110 63.100 -0.137 0.000 1.014 517 P CB -0.532 31.214 31.700 0.077 0.000 1.939 518 N N -1.461 116.711 118.700 -0.880 0.000 2.825 518 N HA 0.125 4.895 4.740 0.049 0.000 0.253 518 N C 0.433 175.505 175.510 -0.730 0.000 1.426 518 N CA -0.807 51.696 53.050 -0.912 0.000 0.851 518 N CB 0.088 38.346 38.487 -0.380 0.000 1.470 518 N HN -0.187 nan 8.380 nan 0.000 0.517 519 S N -1.058 114.435 115.700 -0.345 0.000 2.603 519 S HA -0.015 4.484 4.470 0.049 0.000 0.229 519 S C 0.842 175.435 174.600 -0.011 0.000 0.972 519 S CA 0.286 58.482 58.200 -0.006 0.000 0.935 519 S CB -0.502 62.765 63.200 0.111 0.000 0.769 519 S HN 0.564 nan 8.310 nan 0.000 0.536 520 K N 0.813 121.168 120.400 -0.076 0.000 2.155 520 K HA 0.017 4.366 4.320 0.049 0.000 0.203 520 K C 0.763 177.337 176.600 -0.044 0.000 1.052 520 K CA 0.826 57.084 56.287 -0.048 0.000 0.948 520 K CB -0.070 32.395 32.500 -0.059 0.000 0.728 520 K HN 0.500 nan 8.250 nan 0.000 0.448 521 E N 2.212 122.387 120.200 -0.042 0.000 2.299 521 E HA -0.056 4.323 4.350 0.049 0.000 0.272 521 E C 0.682 177.270 176.600 -0.020 0.000 1.043 521 E CA 0.221 56.611 56.400 -0.016 0.000 0.895 521 E CB 1.117 30.843 29.700 0.043 0.000 1.011 521 E HN -0.016 nan 8.360 nan 0.000 0.432 522 K N 3.611 123.913 120.400 -0.164 0.000 2.089 522 K HA -0.223 4.126 4.320 0.049 0.000 0.210 522 K C 0.181 176.607 176.600 -0.289 0.000 1.048 522 K CA 1.543 57.635 56.287 -0.326 0.000 0.926 522 K CB -0.120 31.998 32.500 -0.637 0.000 0.714 522 K HN 0.631 nan 8.250 nan 0.000 0.448 523 Y N -0.701 119.613 120.300 0.024 0.000 2.683 523 Y HA 0.141 4.722 4.550 0.052 0.000 0.297 523 Y C -0.303 175.647 175.900 0.083 0.000 1.147 523 Y CA -1.060 57.044 58.100 0.007 0.000 1.274 523 Y CB -0.687 37.764 38.460 -0.015 0.000 1.143 523 Y HN 0.055 nan 8.280 nan 0.000 0.527 524 Y N 0.950 121.316 120.300 0.110 0.000 2.304 524 Y HA 0.549 5.130 4.550 0.052 0.000 0.327 524 Y C 0.873 176.834 175.900 0.102 0.000 1.209 524 Y CA 0.393 58.552 58.100 0.098 0.000 1.299 524 Y CB 0.488 38.987 38.460 0.065 0.000 1.249 524 Y HN 0.398 nan 8.280 nan 0.000 0.519 525 G N 3.531 111.817 108.800 -0.858 0.000 2.760 525 G HA2 -0.329 3.660 3.960 0.049 0.000 0.246 525 G HA3 -0.329 3.660 3.960 0.049 0.000 0.246 525 G C -0.256 174.501 174.900 -0.238 0.000 1.359 525 G CA 0.005 44.661 45.100 -0.740 0.000 0.861 525 G HN 0.755 nan 8.290 nan 0.000 0.541 526 Y N 0.282 120.548 120.300 -0.056 0.000 2.097 526 Y HA -0.127 4.451 4.550 0.047 0.000 0.282 526 Y C 3.470 179.427 175.900 0.094 0.000 1.152 526 Y CA 2.699 60.811 58.100 0.019 0.000 1.136 526 Y CB -1.072 37.380 38.460 -0.013 0.000 0.975 526 Y HN 0.614 nan 8.280 nan 0.000 0.498 527 T N -0.642 114.089 114.554 0.294 0.000 2.746 527 T HA -0.140 4.240 4.350 0.049 0.000 0.267 527 T C 2.271 177.120 174.700 0.248 0.000 1.039 527 T CA 1.415 63.723 62.100 0.346 0.000 1.142 527 T CB -1.001 68.084 68.868 0.363 0.000 0.866 527 T HN 0.579 nan 8.240 nan 0.000 0.444 528 G N 1.181 110.076 108.800 0.158 0.000 2.421 528 G HA2 -0.058 3.931 3.960 0.049 0.000 0.216 528 G HA3 -0.058 3.931 3.960 0.049 0.000 0.216 528 G C 1.850 176.817 174.900 0.113 0.000 1.171 528 G CA 0.885 46.055 45.100 0.117 0.000 0.775 528 G HN 0.575 nan 8.290 nan 0.000 0.543 529 A N 0.138 123.018 122.820 0.100 0.000 1.933 529 A HA 0.055 4.404 4.320 0.049 0.000 0.218 529 A C 2.163 179.766 177.584 0.033 0.000 1.175 529 A CA 1.571 53.641 52.037 0.055 0.000 0.628 529 A CB -0.495 18.558 19.000 0.090 0.000 0.814 529 A HN 0.404 nan 8.150 nan 0.000 0.444 530 F N 0.240 120.171 119.950 -0.031 0.000 2.259 530 F HA 0.003 4.554 4.527 0.040 0.000 0.298 530 F C 2.245 177.976 175.800 -0.116 0.000 1.088 530 F CA 1.368 59.344 58.000 -0.041 0.000 1.358 530 F CB -0.200 38.827 39.000 0.046 0.000 1.040 530 F HN 0.192 nan 8.300 nan 0.000 0.505 531 R N -0.517 119.742 120.500 -0.402 0.000 2.092 531 R HA -0.205 4.164 4.340 0.049 0.000 0.231 531 R C 2.587 178.584 176.300 -0.504 0.000 1.119 531 R CA 1.573 57.156 56.100 -0.863 0.000 0.970 531 R CB -1.169 28.361 30.300 -1.285 0.000 0.864 531 R HN 0.515 nan 8.270 nan 0.000 0.440 532 c N 0.648 118.948 118.600 -0.500 0.000 2.413 532 c HA -0.105 4.494 4.570 0.049 0.000 0.277 532 c C 2.536 176.337 174.090 -0.482 0.000 1.265 532 c CA 0.874 56.714 56.329 -0.815 0.000 1.752 532 c CB -1.068 40.983 42.510 -0.765 0.000 1.998 532 c HN 0.630 nan 8.230 nan 0.000 0.489 533 L N 2.066 123.066 121.223 -0.371 0.000 2.023 533 L HA 0.186 4.555 4.340 0.049 0.000 0.205 533 L C 2.720 179.462 176.870 -0.214 0.000 1.073 533 L CA 2.528 57.207 54.840 -0.268 0.000 0.745 533 L CB -1.112 40.812 42.059 -0.224 0.000 0.900 533 L HN 0.311 nan 8.230 nan 0.000 0.435 534 A N -0.817 121.824 122.820 -0.297 0.000 1.986 534 A HA -0.241 4.108 4.320 0.049 0.000 0.220 534 A C 2.091 179.651 177.584 -0.039 0.000 1.171 534 A CA 2.043 54.026 52.037 -0.092 0.000 0.640 534 A CB -0.664 18.323 19.000 -0.023 0.000 0.811 534 A HN 0.668 nan 8.150 nan 0.000 0.451 535 E N -0.726 119.413 120.200 -0.102 0.000 2.489 535 E HA 0.024 4.403 4.350 0.049 0.000 0.193 535 E C -0.539 176.015 176.600 -0.077 0.000 1.057 535 E CA 0.203 56.571 56.400 -0.053 0.000 0.866 535 E CB 0.103 29.778 29.700 -0.041 0.000 0.916 535 E HN 0.471 nan 8.360 nan 0.000 0.500 536 D N -0.351 119.983 120.400 -0.111 0.000 2.945 536 D HA -0.166 4.503 4.640 0.049 0.000 0.225 536 D C 1.005 177.237 176.300 -0.113 0.000 1.158 536 D CA 0.404 54.342 54.000 -0.103 0.000 0.805 536 D CB -1.385 39.374 40.800 -0.069 0.000 1.098 536 D HN 0.136 nan 8.370 nan 0.000 0.426 537 V N -0.505 119.305 119.914 -0.173 0.000 2.379 537 V HA 0.004 4.153 4.120 0.049 0.000 0.245 537 V C 1.802 177.796 176.094 -0.167 0.000 1.044 537 V CA 2.077 64.268 62.300 -0.182 0.000 1.036 537 V CB 0.041 31.668 31.823 -0.327 0.000 0.664 537 V HN 0.384 nan 8.190 nan 0.000 0.453 538 G N -1.442 107.233 108.800 -0.209 0.000 2.537 538 G HA2 0.384 4.373 3.960 0.049 0.000 0.323 538 G HA3 0.384 4.373 3.960 0.049 0.000 0.323 538 G C -0.247 174.564 174.900 -0.148 0.000 1.207 538 G CA -0.197 44.799 45.100 -0.174 0.000 0.976 538 G HN 0.128 nan 8.290 nan 0.000 0.487 539 D N -1.241 119.082 120.400 -0.128 0.000 2.327 539 D HA 0.035 4.704 4.640 0.049 0.000 0.205 539 D C 0.415 176.637 176.300 -0.129 0.000 0.989 539 D CA 0.785 54.725 54.000 -0.099 0.000 0.873 539 D CB 1.306 42.074 40.800 -0.053 0.000 0.955 539 D HN 0.111 nan 8.370 nan 0.000 0.515 540 V N 0.189 119.967 119.914 -0.227 0.000 2.808 540 V HA 0.654 4.803 4.120 0.049 0.000 0.308 540 V C -1.683 174.109 176.094 -0.504 0.000 1.099 540 V CA -0.753 61.337 62.300 -0.351 0.000 0.920 540 V CB 1.890 33.471 31.823 -0.404 0.000 1.014 540 V HN 0.043 nan 8.190 nan 0.000 0.425 541 A N 5.901 128.457 122.820 -0.439 0.000 2.330 541 A HA 0.886 5.235 4.320 0.049 0.000 0.327 541 A C -1.255 176.071 177.584 -0.431 0.000 1.155 541 A CA -0.388 51.431 52.037 -0.363 0.000 0.803 541 A CB 0.916 19.867 19.000 -0.081 0.000 1.208 541 A HN 0.767 nan 8.150 nan 0.000 0.477 542 F N 2.859 122.790 119.950 -0.030 0.000 2.293 542 F HA 0.482 5.037 4.527 0.048 0.000 0.370 542 F C 0.639 176.523 175.800 0.141 0.000 1.090 542 F CA -0.273 57.765 58.000 0.064 0.000 1.133 542 F CB 1.245 40.268 39.000 0.039 0.000 1.360 542 F HN 0.531 nan 8.300 nan 0.000 0.489 543 V N -0.117 119.977 119.914 0.301 0.000 3.149 543 V HA 0.684 4.834 4.120 0.049 0.000 0.310 543 V C -0.769 175.496 176.094 0.284 0.000 1.353 543 V CA -1.331 61.169 62.300 0.333 0.000 1.040 543 V CB 1.870 33.840 31.823 0.245 0.000 1.136 543 V HN 0.460 nan 8.190 nan 0.000 0.477 544 K N -0.416 120.070 120.400 0.143 0.000 2.238 544 K HA 0.499 4.848 4.320 0.049 0.000 0.239 544 K C 0.616 177.197 176.600 -0.033 0.000 0.987 544 K CA -0.049 56.270 56.287 0.053 0.000 0.857 544 K CB 1.652 34.074 32.500 -0.130 0.000 1.154 544 K HN 0.643 nan 8.250 nan 0.000 0.439 545 N N 1.023 119.732 118.700 0.014 0.000 2.094 545 N HA -0.248 4.521 4.740 0.049 0.000 0.191 545 N C 0.541 176.079 175.510 0.046 0.000 1.023 545 N CA 2.462 55.542 53.050 0.050 0.000 0.857 545 N CB -0.213 38.305 38.487 0.050 0.000 1.013 545 N HN 0.714 nan 8.380 nan 0.000 0.426 546 D N -1.431 118.910 120.400 -0.097 0.000 2.178 546 D HA -0.104 4.565 4.640 0.049 0.000 0.201 546 D C 1.667 177.890 176.300 -0.129 0.000 0.980 546 D CA 1.544 55.469 54.000 -0.125 0.000 0.842 546 D CB -0.368 40.285 40.800 -0.246 0.000 0.948 546 D HN 0.316 nan 8.370 nan 0.000 0.472 547 T N 0.087 114.496 114.554 -0.243 0.000 2.746 547 T HA -0.139 4.240 4.350 0.049 0.000 0.267 547 T C 2.205 176.586 174.700 -0.532 0.000 1.039 547 T CA 0.880 62.792 62.100 -0.312 0.000 1.142 547 T CB -0.423 68.288 68.868 -0.263 0.000 0.866 547 T HN 0.008 nan 8.240 nan 0.000 0.444 548 V N 0.007 119.562 119.914 -0.598 0.000 2.255 548 V HA -0.209 3.940 4.120 0.049 0.000 0.247 548 V C 2.176 177.955 176.094 -0.525 0.000 1.051 548 V CA 1.643 63.436 62.300 -0.844 0.000 1.018 548 V CB -0.938 30.533 31.823 -0.586 0.000 0.641 548 V HN 0.575 nan 8.190 nan 0.000 0.445 549 W N 0.439 121.560 121.300 -0.298 0.000 2.363 549 W HA -0.103 4.578 4.660 0.035 0.000 0.296 549 W C 2.499 178.917 176.519 -0.169 0.000 1.212 549 W CA 1.377 58.612 57.345 -0.183 0.000 1.260 549 W CB -0.406 28.969 29.460 -0.142 0.000 1.131 549 W HN 0.271 nan 8.180 nan 0.000 0.530 550 E N -0.641 119.568 120.200 0.014 0.000 2.358 550 E HA -0.057 4.322 4.350 0.049 0.000 0.195 550 E C 0.929 177.491 176.600 -0.064 0.000 1.010 550 E CA 0.524 56.910 56.400 -0.024 0.000 0.856 550 E CB -0.173 29.499 29.700 -0.048 0.000 0.795 550 E HN 0.298 nan 8.360 nan 0.000 0.504 551 N N 0.898 119.526 118.700 -0.120 0.000 2.282 551 N HA 0.036 4.806 4.740 0.049 0.000 0.240 551 N C -0.501 174.985 175.510 -0.040 0.000 1.182 551 N CA 0.262 53.259 53.050 -0.088 0.000 0.874 551 N CB 1.328 39.849 38.487 0.058 0.000 1.126 551 N HN 0.065 nan 8.380 nan 0.000 0.516 552 T N -2.849 111.667 114.554 -0.063 0.000 2.883 552 T HA 0.378 4.757 4.350 0.049 0.000 0.296 552 T C 0.107 174.789 174.700 -0.030 0.000 1.117 552 T CA -0.531 61.559 62.100 -0.017 0.000 1.006 552 T CB 1.898 70.740 68.868 -0.044 0.000 1.191 552 T HN -0.050 nan 8.240 nan 0.000 0.508 553 N N -0.008 118.687 118.700 -0.009 0.000 2.747 553 N HA -0.133 4.636 4.740 0.049 0.000 0.249 553 N C 1.058 176.562 175.510 -0.011 0.000 1.107 553 N CA 2.083 55.127 53.050 -0.010 0.000 0.707 553 N CB -1.527 36.949 38.487 -0.017 0.000 1.054 553 N HN 1.791 nan 8.380 nan 0.000 0.555 554 G N -1.268 107.518 108.800 -0.023 0.000 2.184 554 G HA2 -0.369 3.620 3.960 0.049 0.000 0.264 554 G HA3 -0.369 3.620 3.960 0.049 0.000 0.264 554 G C 0.783 175.662 174.900 -0.035 0.000 0.975 554 G CA 0.559 45.640 45.100 -0.031 0.000 0.642 554 G HN 0.452 nan 8.290 nan 0.000 0.536 555 E N 0.003 120.184 120.200 -0.032 0.000 2.204 555 E HA 0.040 4.419 4.350 0.049 0.000 0.194 555 E C 1.359 177.928 176.600 -0.053 0.000 0.989 555 E CA 1.137 57.521 56.400 -0.027 0.000 0.824 555 E CB 0.121 29.817 29.700 -0.006 0.000 0.756 555 E HN 0.537 nan 8.360 nan 0.000 0.477 556 S N -0.075 115.569 115.700 -0.093 0.000 2.472 556 S HA 0.236 4.735 4.470 0.049 0.000 0.303 556 S C 0.732 175.245 174.600 -0.145 0.000 1.099 556 S CA -0.389 57.731 58.200 -0.134 0.000 1.077 556 S CB 1.420 64.483 63.200 -0.228 0.000 1.031 556 S HN 0.107 nan 8.310 nan 0.000 0.487 557 T N 1.629 116.113 114.554 -0.118 0.000 3.069 557 T HA 0.466 4.845 4.350 0.049 0.000 0.252 557 T C 0.771 175.400 174.700 -0.119 0.000 1.053 557 T CA 0.193 62.234 62.100 -0.097 0.000 0.964 557 T CB -0.159 68.677 68.868 -0.054 0.000 1.005 557 T HN 0.816 nan 8.240 nan 0.000 0.532 558 A N 1.529 124.235 122.820 -0.189 0.000 2.547 558 A HA 0.132 4.481 4.320 0.049 0.000 0.233 558 A C 1.446 178.898 177.584 -0.221 0.000 1.067 558 A CA -0.000 51.913 52.037 -0.207 0.000 0.763 558 A CB -0.097 18.693 19.000 -0.351 0.000 1.007 558 A HN 0.365 nan 8.150 nan 0.000 0.506 559 D N 0.795 121.158 120.400 -0.062 0.000 2.178 559 D HA -0.120 4.549 4.640 0.049 0.000 0.202 559 D C 1.698 178.035 176.300 0.061 0.000 0.974 559 D CA 1.731 55.739 54.000 0.013 0.000 0.841 559 D CB -0.003 40.845 40.800 0.080 0.000 0.953 559 D HN 0.891 nan 8.370 nan 0.000 0.478 560 W N 0.422 121.755 121.300 0.057 0.000 2.584 560 W HA 0.239 4.925 4.660 0.044 0.000 0.264 560 W C 1.276 177.837 176.519 0.071 0.000 1.264 560 W CA 0.751 58.133 57.345 0.062 0.000 1.306 560 W CB -0.448 29.056 29.460 0.073 0.000 1.110 560 W HN -0.096 nan 8.180 nan 0.000 0.606 561 A N 0.842 123.286 122.820 -0.627 0.000 2.252 561 A HA 0.094 4.443 4.320 0.049 0.000 0.213 561 A C 2.018 179.459 177.584 -0.238 0.000 1.188 561 A CA -0.028 51.657 52.037 -0.587 0.000 0.863 561 A CB -0.287 18.029 19.000 -1.140 0.000 0.893 561 A HN 0.086 nan 8.150 nan 0.000 0.495 562 K N 0.549 120.842 120.400 -0.178 0.000 2.071 562 K HA -0.208 4.141 4.320 0.049 0.000 0.217 562 K C 0.637 177.215 176.600 -0.038 0.000 1.054 562 K CA 1.825 58.060 56.287 -0.087 0.000 0.937 562 K CB -0.128 32.343 32.500 -0.048 0.000 0.719 562 K HN 0.402 nan 8.250 nan 0.000 0.454 563 N N 0.393 119.090 118.700 -0.005 0.000 2.230 563 N HA 0.093 4.862 4.740 0.049 0.000 0.202 563 N C -0.158 175.378 175.510 0.044 0.000 1.119 563 N CA 0.084 53.144 53.050 0.016 0.000 0.851 563 N CB 0.358 38.856 38.487 0.019 0.000 0.990 563 N HN 0.100 nan 8.380 nan 0.000 0.497 564 L N 1.181 122.452 121.223 0.079 0.000 2.410 564 L HA 0.156 4.525 4.340 0.049 0.000 0.273 564 L C 0.813 177.773 176.870 0.149 0.000 1.152 564 L CA 0.187 55.135 54.840 0.179 0.000 0.855 564 L CB 0.404 42.656 42.059 0.322 0.000 1.129 564 L HN -0.241 nan 8.230 nan 0.000 0.463 565 K N 3.456 123.949 120.400 0.155 0.000 2.292 565 K HA 0.288 4.637 4.320 0.049 0.000 0.257 565 K C 0.687 177.384 176.600 0.163 0.000 0.940 565 K CA -0.549 55.791 56.287 0.089 0.000 0.811 565 K CB 1.715 34.227 32.500 0.021 0.000 1.120 565 K HN 0.451 nan 8.250 nan 0.000 0.428 566 R N 1.186 121.719 120.500 0.056 0.000 2.133 566 R HA -0.144 4.226 4.340 0.049 0.000 0.247 566 R C 1.175 177.510 176.300 0.058 0.000 1.151 566 R CA 1.460 57.560 56.100 0.000 0.000 0.971 566 R CB 0.186 30.312 30.300 -0.290 0.000 0.866 566 R HN 0.570 nan 8.270 nan 0.000 0.447 567 E N 0.471 120.673 120.200 0.004 0.000 2.409 567 E HA -0.133 4.246 4.350 0.049 0.000 0.198 567 E C 0.521 177.097 176.600 -0.040 0.000 1.024 567 E CA 0.833 57.225 56.400 -0.013 0.000 0.861 567 E CB -0.001 29.684 29.700 -0.025 0.000 0.788 567 E HN 0.261 nan 8.360 nan 0.000 0.521 568 D N -0.884 119.463 120.400 -0.088 0.000 2.349 568 D HA 0.017 4.686 4.640 0.049 0.000 0.224 568 D C -0.286 175.708 176.300 -0.509 0.000 1.029 568 D CA 0.296 54.104 54.000 -0.319 0.000 0.879 568 D CB 0.003 40.532 40.800 -0.452 0.000 0.906 568 D HN 0.039 nan 8.370 nan 0.000 0.528 569 F N 0.120 120.065 119.950 -0.008 0.000 2.561 569 F HA 0.500 5.046 4.527 0.032 0.000 0.321 569 F C 0.609 176.411 175.800 0.003 0.000 1.065 569 F CA -0.958 57.051 58.000 0.014 0.000 0.934 569 F CB 1.644 40.681 39.000 0.062 0.000 1.215 569 F HN -0.523 nan 8.300 nan 0.000 0.471 570 R N 2.032 122.661 120.500 0.214 0.000 2.673 570 R HA 0.541 4.910 4.340 0.049 0.000 0.281 570 R C -1.394 174.988 176.300 0.136 0.000 0.991 570 R CA -0.895 55.284 56.100 0.133 0.000 0.896 570 R CB 2.280 32.630 30.300 0.083 0.000 1.201 570 R HN 0.626 nan 8.270 nan 0.000 0.457 571 L N 3.534 124.825 121.223 0.113 0.000 2.326 571 L HA 0.438 4.807 4.340 0.049 0.000 0.278 571 L C 0.248 177.184 176.870 0.111 0.000 1.092 571 L CA -0.610 54.296 54.840 0.111 0.000 0.810 571 L CB 0.546 42.666 42.059 0.103 0.000 1.153 571 L HN 0.280 nan 8.230 nan 0.000 0.439 572 L N 2.830 124.138 121.223 0.141 0.000 2.265 572 L HA 0.328 4.697 4.340 0.049 0.000 0.288 572 L C -0.265 176.674 176.870 0.115 0.000 1.058 572 L CA -0.498 54.450 54.840 0.180 0.000 0.809 572 L CB 0.984 43.233 42.059 0.316 0.000 1.179 572 L HN 0.691 nan 8.230 nan 0.000 0.429 573 c N 3.048 121.681 118.600 0.055 0.000 2.382 573 c HA 0.283 4.882 4.570 0.049 0.000 0.363 573 c C 1.928 175.936 174.090 -0.136 0.000 1.213 573 c CA -0.808 55.485 56.329 -0.060 0.000 2.363 573 c CB 1.045 43.524 42.510 -0.052 0.000 2.397 573 c HN 0.814 nan 8.230 nan 0.000 0.573 574 L N 1.342 122.388 121.223 -0.295 0.000 2.376 574 L HA -0.063 4.307 4.340 0.049 0.000 0.219 574 L C 1.791 178.546 176.870 -0.192 0.000 1.133 574 L CA 1.139 55.710 54.840 -0.449 0.000 0.816 574 L CB -0.421 41.344 42.059 -0.490 0.000 0.933 574 L HN 0.814 nan 8.230 nan 0.000 0.449 575 D N -0.625 119.717 120.400 -0.097 0.000 2.319 575 D HA 0.046 4.715 4.640 0.049 0.000 0.230 575 D C 1.422 177.743 176.300 0.035 0.000 1.094 575 D CA 0.665 54.650 54.000 -0.025 0.000 0.856 575 D CB 0.205 40.986 40.800 -0.032 0.000 0.915 575 D HN 0.218 nan 8.370 nan 0.000 0.517 576 G N 0.057 108.907 108.800 0.083 0.000 2.199 576 G HA2 -0.290 3.700 3.960 0.049 0.000 0.254 576 G HA3 -0.290 3.700 3.960 0.049 0.000 0.254 576 G C 0.573 175.530 174.900 0.096 0.000 0.982 576 G CA 0.517 45.692 45.100 0.126 0.000 0.632 576 G HN 0.761 nan 8.290 nan 0.000 0.529 577 T N -1.392 113.200 114.554 0.063 0.000 2.816 577 T HA 0.720 5.099 4.350 0.049 0.000 0.282 577 T C 0.219 174.959 174.700 0.066 0.000 0.993 577 T CA -0.280 61.852 62.100 0.052 0.000 0.994 577 T CB 1.868 70.753 68.868 0.029 0.000 1.025 577 T HN 0.495 nan 8.240 nan 0.000 0.529 578 R N 0.349 120.884 120.500 0.058 0.000 2.670 578 R HA 0.660 5.029 4.340 0.049 0.000 0.289 578 R C -0.543 175.788 176.300 0.051 0.000 0.965 578 R CA -0.853 55.286 56.100 0.064 0.000 0.899 578 R CB 2.006 32.342 30.300 0.061 0.000 1.173 578 R HN 0.602 nan 8.270 nan 0.000 0.456 579 K N 1.976 122.410 120.400 0.058 0.000 2.482 579 K HA 0.451 4.801 4.320 0.049 0.000 0.257 579 K C -2.711 173.927 176.600 0.063 0.000 0.969 579 K CA -2.219 54.100 56.287 0.054 0.000 0.842 579 K CB 2.383 34.913 32.500 0.050 0.000 1.359 579 K HN 0.258 nan 8.250 nan 0.000 0.441 580 P HA -0.089 nan 4.420 nan 0.000 0.268 580 P C 0.872 178.221 177.300 0.081 0.000 1.208 580 P CA -0.312 62.824 63.100 0.060 0.000 0.777 580 P CB 0.468 32.199 31.700 0.052 0.000 0.875 581 V N -0.114 119.834 119.914 0.057 0.000 3.026 581 V HA -0.178 3.971 4.120 0.049 0.000 0.265 581 V C 1.503 177.750 176.094 0.255 0.000 1.121 581 V CA 2.234 64.580 62.300 0.077 0.000 1.142 581 V CB -2.193 29.556 31.823 -0.123 0.000 0.730 581 V HN 0.648 nan 8.190 nan 0.000 0.503 582 T N -2.500 112.200 114.554 0.243 0.000 3.072 582 T HA 0.023 4.402 4.350 0.049 0.000 0.266 582 T C 1.199 176.034 174.700 0.225 0.000 1.127 582 T CA 1.194 63.514 62.100 0.366 0.000 1.107 582 T CB -0.262 68.759 68.868 0.255 0.000 0.910 582 T HN 0.499 nan 8.240 nan 0.000 0.513 583 E N 0.320 120.620 120.200 0.167 0.000 2.496 583 E HA 0.612 4.991 4.350 0.049 0.000 0.202 583 E C 1.659 178.331 176.600 0.120 0.000 1.021 583 E CA 0.012 56.481 56.400 0.115 0.000 1.015 583 E CB -0.220 29.529 29.700 0.082 0.000 1.102 583 E HN 0.530 nan 8.360 nan 0.000 0.452 584 A N 0.133 123.046 122.820 0.154 0.000 1.978 584 A HA -0.272 4.078 4.320 0.049 0.000 0.220 584 A C 2.035 179.756 177.584 0.228 0.000 1.170 584 A CA 1.465 53.605 52.037 0.171 0.000 0.636 584 A CB -0.261 18.836 19.000 0.161 0.000 0.810 584 A HN 0.339 nan 8.150 nan 0.000 0.448 585 Q N 0.004 119.896 119.800 0.152 0.000 2.291 585 Q HA -0.135 4.234 4.340 0.049 0.000 0.206 585 Q C 1.648 177.776 176.000 0.214 0.000 0.976 585 Q CA 1.657 57.559 55.803 0.165 0.000 0.875 585 Q CB -0.066 28.710 28.738 0.063 0.000 0.927 585 Q HN 0.801 nan 8.270 nan 0.000 0.450 586 S N -2.595 113.169 115.700 0.106 0.000 2.603 586 S HA 0.168 4.667 4.470 0.049 0.000 0.232 586 S C 0.195 174.730 174.600 -0.107 0.000 1.016 586 S CA -0.500 57.694 58.200 -0.009 0.000 0.976 586 S CB 0.730 63.930 63.200 0.000 0.000 0.921 586 S HN 0.297 nan 8.310 nan 0.000 0.516 587 c N 4.363 122.918 118.600 -0.075 0.000 3.482 587 c HA 0.504 5.104 4.570 0.049 0.000 0.208 587 c C -0.408 173.657 174.090 -0.041 0.000 1.306 587 c CA -0.498 55.773 56.329 -0.097 0.000 1.254 587 c CB -1.151 41.356 42.510 -0.005 0.000 1.832 587 c HN 0.731 nan 8.230 nan 0.000 0.554 588 H N 0.510 119.565 119.070 -0.025 0.000 2.855 588 H HA 0.495 5.085 4.556 0.057 0.000 0.363 588 H C 0.127 175.413 175.328 -0.070 0.000 1.185 588 H CA -0.891 55.144 56.048 -0.022 0.000 1.174 588 H CB 0.932 30.685 29.762 -0.015 0.000 1.857 588 H HN 0.295 nan 8.280 nan 0.000 0.565 589 L N -0.205 121.073 121.223 0.092 0.000 2.307 589 L HA 0.397 4.766 4.340 0.049 0.000 0.211 589 L C 0.835 177.727 176.870 0.036 0.000 1.099 589 L CA 0.857 55.680 54.840 -0.029 0.000 0.816 589 L CB 0.097 42.151 42.059 -0.008 0.000 0.952 589 L HN 0.793 nan 8.230 nan 0.000 0.455 590 A N -0.588 122.318 122.820 0.143 0.000 2.522 590 A HA 0.462 4.811 4.320 0.049 0.000 0.291 590 A C -1.548 175.993 177.584 -0.071 0.000 1.039 590 A CA -0.390 51.684 52.037 0.062 0.000 0.643 590 A CB 1.012 19.992 19.000 -0.033 0.000 1.310 590 A HN -0.202 nan 8.150 nan 0.000 0.436 591 V N 0.413 120.224 119.914 -0.172 0.000 2.472 591 V HA 0.844 4.994 4.120 0.049 0.000 0.290 591 V C 0.291 176.150 176.094 -0.392 0.000 1.037 591 V CA 0.304 62.422 62.300 -0.302 0.000 0.908 591 V CB 0.922 32.571 31.823 -0.290 0.000 0.985 591 V HN 2.266 nan 8.190 nan 0.000 0.454 592 A N 7.938 130.397 122.820 -0.601 0.000 2.324 592 A HA 0.941 5.290 4.320 0.049 0.000 0.330 592 A C -2.672 174.489 177.584 -0.704 0.000 1.165 592 A CA -2.005 49.544 52.037 -0.813 0.000 0.813 592 A CB 1.147 19.431 19.000 -1.193 0.000 1.197 592 A HN 0.809 nan 8.150 nan 0.000 0.484 593 P HA 0.098 nan 4.420 nan 0.000 0.271 593 P C -0.583 176.723 177.300 0.009 0.000 1.218 593 P CA -0.405 62.524 63.100 -0.285 0.000 0.780 593 P CB 0.457 31.974 31.700 -0.304 0.000 0.901 594 N N 1.042 119.851 118.700 0.181 0.000 2.416 594 N HA 0.001 4.771 4.740 0.049 0.000 0.246 594 N C 0.492 176.370 175.510 0.612 0.000 1.260 594 N CA 0.192 53.508 53.050 0.444 0.000 0.897 594 N CB -0.278 38.397 38.487 0.314 0.000 1.110 594 N HN 0.468 nan 8.380 nan 0.000 0.439 595 H N -0.182 119.136 119.070 0.413 0.000 2.948 595 H HA 0.279 4.865 4.556 0.049 0.000 0.351 595 H C -0.144 175.360 175.328 0.294 0.000 1.079 595 H CA -0.192 56.062 56.048 0.344 0.000 1.407 595 H CB 0.568 30.503 29.762 0.288 0.000 1.373 595 H HN 0.521 nan 8.280 nan 0.000 0.605 596 A N 2.739 125.760 122.820 0.334 0.000 2.486 596 A HA 0.370 4.719 4.320 0.049 0.000 0.300 596 A C -0.683 177.008 177.584 0.179 0.000 1.048 596 A CA -0.745 51.402 52.037 0.184 0.000 0.696 596 A CB 1.196 20.134 19.000 -0.103 0.000 1.278 596 A HN 0.456 nan 8.150 nan 0.000 0.405 597 V N 2.091 122.139 119.914 0.223 0.000 2.529 597 V HA 0.358 4.507 4.120 0.049 0.000 0.292 597 V C 0.626 176.766 176.094 0.078 0.000 1.028 597 V CA 0.334 62.766 62.300 0.220 0.000 1.074 597 V CB 0.571 32.620 31.823 0.376 0.000 0.958 597 V HN 1.152 nan 8.190 nan 0.000 0.481 598 V N 2.564 122.483 119.914 0.007 0.000 2.960 598 V HA 1.072 5.221 4.120 0.049 0.000 0.315 598 V C -0.239 175.820 176.094 -0.058 0.000 1.087 598 V CA -0.126 62.162 62.300 -0.020 0.000 0.982 598 V CB 2.104 33.914 31.823 -0.023 0.000 1.039 598 V HN 1.048 nan 8.190 nan 0.000 0.437 599 S N 2.208 117.890 115.700 -0.030 0.000 2.656 599 S HA 0.627 5.126 4.470 0.049 0.000 0.273 599 S C -0.622 173.967 174.600 -0.018 0.000 1.168 599 S CA -1.164 57.013 58.200 -0.037 0.000 0.817 599 S CB 1.582 64.782 63.200 -0.000 0.000 1.146 599 S HN 1.015 nan 8.310 nan 0.000 0.475 600 R N 0.859 121.349 120.500 -0.018 0.000 2.570 600 R HA 0.207 4.576 4.340 0.049 0.000 0.277 600 R C 1.613 177.923 176.300 0.016 0.000 1.039 600 R CA 0.603 56.699 56.100 -0.006 0.000 1.065 600 R CB 0.514 30.807 30.300 -0.011 0.000 0.964 600 R HN 0.808 nan 8.270 nan 0.000 0.428 601 S N 2.097 117.808 115.700 0.019 0.000 2.380 601 S HA -0.194 4.305 4.470 0.049 0.000 0.229 601 S C 1.283 175.906 174.600 0.039 0.000 1.043 601 S CA 2.068 60.287 58.200 0.032 0.000 1.038 601 S CB -0.162 63.057 63.200 0.032 0.000 0.872 601 S HN 0.804 nan 8.310 nan 0.000 0.456 602 D N -0.378 120.041 120.400 0.032 0.000 2.378 602 D HA -0.072 4.597 4.640 0.049 0.000 0.222 602 D C 1.470 177.801 176.300 0.053 0.000 0.980 602 D CA 0.409 54.431 54.000 0.037 0.000 0.907 602 D CB -0.263 40.551 40.800 0.023 0.000 0.899 602 D HN 0.359 nan 8.370 nan 0.000 0.527 603 R N -0.251 120.286 120.500 0.062 0.000 2.437 603 R HA 0.356 4.725 4.340 0.049 0.000 0.257 603 R C 1.846 178.226 176.300 0.133 0.000 0.927 603 R CA 0.496 56.657 56.100 0.101 0.000 1.078 603 R CB 0.211 30.564 30.300 0.087 0.000 1.161 603 R HN 0.187 nan 8.270 nan 0.000 0.529 604 A N 1.366 124.244 122.820 0.097 0.000 1.908 604 A HA -0.124 4.225 4.320 0.049 0.000 0.218 604 A C 2.248 179.897 177.584 0.108 0.000 1.181 604 A CA 2.026 54.118 52.037 0.092 0.000 0.627 604 A CB -0.360 18.681 19.000 0.069 0.000 0.818 604 A HN 0.273 nan 8.150 nan 0.000 0.445 605 A N -1.733 121.156 122.820 0.114 0.000 1.929 605 A HA -0.153 4.196 4.320 0.049 0.000 0.216 605 A C 2.125 179.790 177.584 0.135 0.000 1.176 605 A CA 1.576 53.677 52.037 0.107 0.000 0.628 605 A CB -0.839 18.215 19.000 0.090 0.000 0.816 605 A HN 0.776 nan 8.150 nan 0.000 0.444 606 H N -0.314 118.802 119.070 0.076 0.000 2.395 606 H HA -0.038 4.547 4.556 0.049 0.000 0.299 606 H C 1.931 177.328 175.328 0.115 0.000 1.070 606 H CA 1.761 57.863 56.048 0.090 0.000 1.356 606 H CB 0.162 29.988 29.762 0.108 0.000 1.401 606 H HN 0.225 nan 8.280 nan 0.000 0.524 607 V N 1.408 121.369 119.914 0.079 0.000 2.343 607 V HA -0.223 3.926 4.120 0.049 0.000 0.247 607 V C 2.551 178.706 176.094 0.100 0.000 1.051 607 V CA 2.159 64.507 62.300 0.080 0.000 1.036 607 V CB -0.578 31.334 31.823 0.149 0.000 0.654 607 V HN 0.469 nan 8.190 nan 0.000 0.451 608 E N 0.212 120.473 120.200 0.101 0.000 2.038 608 E HA -0.345 4.035 4.350 0.049 0.000 0.195 608 E C 2.318 178.968 176.600 0.084 0.000 1.000 608 E CA 1.973 58.437 56.400 0.106 0.000 0.803 608 E CB -0.200 29.554 29.700 0.090 0.000 0.750 608 E HN 0.742 nan 8.360 nan 0.000 0.448 609 Q N 0.325 120.152 119.800 0.046 0.000 2.061 609 Q HA -0.176 4.193 4.340 0.049 0.000 0.204 609 Q C 2.190 178.218 176.000 0.048 0.000 0.984 609 Q CA 2.214 58.037 55.803 0.033 0.000 0.846 609 Q CB -0.140 28.605 28.738 0.011 0.000 0.902 609 Q HN 0.250 nan 8.270 nan 0.000 0.421 610 V N 0.689 120.600 119.914 -0.005 0.000 2.343 610 V HA -0.243 3.906 4.120 0.049 0.000 0.247 610 V C 2.358 178.550 176.094 0.165 0.000 1.051 610 V CA 1.358 63.692 62.300 0.056 0.000 1.036 610 V CB -0.525 31.273 31.823 -0.042 0.000 0.654 610 V HN 0.356 nan 8.190 nan 0.000 0.451 611 L N -0.767 120.567 121.223 0.185 0.000 2.056 611 L HA -0.087 4.282 4.340 0.049 0.000 0.207 611 L C 2.215 179.187 176.870 0.170 0.000 1.078 611 L CA 1.655 56.638 54.840 0.238 0.000 0.749 611 L CB -0.828 41.410 42.059 0.298 0.000 0.901 611 L HN 0.228 nan 8.230 nan 0.000 0.433 612 L N -1.470 119.839 121.223 0.143 0.000 2.043 612 L HA -0.299 4.070 4.340 0.049 0.000 0.212 612 L C 2.608 179.551 176.870 0.122 0.000 1.075 612 L CA 1.575 56.483 54.840 0.113 0.000 0.752 612 L CB -0.711 41.405 42.059 0.095 0.000 0.891 612 L HN 0.392 nan 8.230 nan 0.000 0.432 613 H N -0.513 118.581 119.070 0.040 0.000 2.395 613 H HA -0.108 4.477 4.556 0.049 0.000 0.299 613 H C 2.299 177.638 175.328 0.018 0.000 1.070 613 H CA 1.249 57.308 56.048 0.017 0.000 1.356 613 H CB 0.149 29.922 29.762 0.019 0.000 1.401 613 H HN 0.164 nan 8.280 nan 0.000 0.524 614 Q N 0.314 120.106 119.800 -0.014 0.000 2.170 614 Q HA -0.183 4.186 4.340 0.049 0.000 0.203 614 Q C 2.298 178.267 176.000 -0.052 0.000 0.976 614 Q CA 1.816 57.647 55.803 0.047 0.000 0.858 614 Q CB -0.239 28.734 28.738 0.392 0.000 0.907 614 Q HN 0.869 nan 8.270 nan 0.000 0.433 615 Q N -0.796 118.964 119.800 -0.066 0.000 2.245 615 Q HA 0.078 4.448 4.340 0.049 0.000 0.201 615 Q C 1.877 177.784 176.000 -0.154 0.000 0.955 615 Q CA 1.042 56.764 55.803 -0.136 0.000 0.870 615 Q CB -0.203 28.515 28.738 -0.034 0.000 0.945 615 Q HN 0.187 nan 8.270 nan 0.000 0.461 616 A N 0.810 123.549 122.820 -0.134 0.000 1.978 616 A HA -0.123 4.227 4.320 0.049 0.000 0.220 616 A C 1.906 179.338 177.584 -0.255 0.000 1.170 616 A CA 1.169 53.124 52.037 -0.136 0.000 0.636 616 A CB -0.270 18.696 19.000 -0.056 0.000 0.810 616 A HN 0.381 nan 8.150 nan 0.000 0.448 617 L N -2.826 118.126 121.223 -0.450 0.000 2.168 617 L HA 0.198 4.567 4.340 0.049 0.000 0.203 617 L C 1.332 177.698 176.870 -0.840 0.000 1.078 617 L CA 1.613 55.991 54.840 -0.769 0.000 0.780 617 L CB -0.642 40.675 42.059 -1.237 0.000 0.939 617 L HN 0.427 nan 8.230 nan 0.000 0.451 618 F N -1.491 118.336 119.950 -0.205 0.000 2.746 618 F HA 0.447 5.003 4.527 0.048 0.000 0.320 618 F C 1.501 176.993 175.800 -0.513 0.000 1.097 618 F CA -0.540 57.281 58.000 -0.298 0.000 1.195 618 F CB -0.929 37.927 39.000 -0.240 0.000 1.056 618 F HN -0.069 nan 8.300 nan 0.000 0.562 619 G N 0.208 108.799 108.800 -0.348 0.000 2.525 619 G HA2 0.059 4.048 3.960 0.049 0.000 0.276 619 G HA3 0.059 4.048 3.960 0.049 0.000 0.276 619 G C 1.159 175.975 174.900 -0.141 0.000 1.388 619 G CA -0.304 44.573 45.100 -0.372 0.000 1.050 619 G HN 0.101 nan 8.290 nan 0.000 0.520 620 K N -0.720 119.710 120.400 0.049 0.000 2.074 620 K HA -0.103 4.246 4.320 0.049 0.000 0.209 620 K C 1.458 178.045 176.600 -0.022 0.000 1.048 620 K CA 1.644 57.950 56.287 0.032 0.000 0.926 620 K CB -0.173 32.363 32.500 0.059 0.000 0.713 620 K HN 0.505 nan 8.250 nan 0.000 0.444 621 N N -0.120 118.563 118.700 -0.029 0.000 2.328 621 N HA 0.099 4.868 4.740 0.049 0.000 0.247 621 N C -0.352 175.120 175.510 -0.062 0.000 1.165 621 N CA -0.566 52.460 53.050 -0.039 0.000 0.873 621 N CB 1.120 39.590 38.487 -0.028 0.000 1.125 621 N HN 0.115 nan 8.380 nan 0.000 0.513 622 G N 0.506 109.250 108.800 -0.092 0.000 2.527 622 G HA2 -0.016 3.973 3.960 0.049 0.000 0.248 622 G HA3 -0.016 3.973 3.960 0.049 0.000 0.248 622 G C 0.919 175.741 174.900 -0.129 0.000 1.231 622 G CA -0.228 44.789 45.100 -0.139 0.000 0.838 622 G HN 0.032 nan 8.290 nan 0.000 0.570 623 K N 0.515 120.819 120.400 -0.160 0.000 2.127 623 K HA -0.110 4.240 4.320 0.049 0.000 0.208 623 K C 1.600 178.139 176.600 -0.102 0.000 1.047 623 K CA 1.685 57.896 56.287 -0.127 0.000 0.927 623 K CB 0.099 32.509 32.500 -0.151 0.000 0.716 623 K HN 0.449 nan 8.250 nan 0.000 0.450 624 N N -1.353 117.266 118.700 -0.135 0.000 2.177 624 N HA 0.018 4.787 4.740 0.049 0.000 0.218 624 N C 0.904 176.471 175.510 0.094 0.000 1.182 624 N CA 0.122 53.169 53.050 -0.005 0.000 0.882 624 N CB 0.180 38.690 38.487 0.038 0.000 1.052 624 N HN 0.191 nan 8.380 nan 0.000 0.519 625 c N 1.727 120.335 118.600 0.014 0.000 2.587 625 c HA 0.149 4.748 4.570 0.049 0.000 0.282 625 c C -0.521 173.554 174.090 -0.026 0.000 1.277 625 c CA 0.846 57.171 56.329 -0.006 0.000 1.702 625 c CB -0.952 41.504 42.510 -0.091 0.000 2.113 625 c HN 0.167 nan 8.230 nan 0.000 0.490 626 P HA -0.069 nan 4.420 nan 0.000 0.216 626 P C 0.962 178.263 177.300 0.001 0.000 1.150 626 P CA 1.782 64.867 63.100 -0.025 0.000 0.837 626 P CB -0.254 31.433 31.700 -0.021 0.000 0.786 627 D N -0.203 120.210 120.400 0.022 0.000 2.087 627 D HA -0.090 4.579 4.640 0.049 0.000 0.201 627 D C 1.797 178.139 176.300 0.069 0.000 0.980 627 D CA 1.220 55.243 54.000 0.038 0.000 0.849 627 D CB -0.245 40.576 40.800 0.036 0.000 1.001 627 D HN 0.232 nan 8.370 nan 0.000 0.452 628 K N -0.795 119.677 120.400 0.120 0.000 2.063 628 K HA 0.105 4.455 4.320 0.049 0.000 0.204 628 K C 0.337 177.077 176.600 0.233 0.000 1.039 628 K CA 0.271 56.660 56.287 0.170 0.000 0.957 628 K CB 0.639 33.271 32.500 0.220 0.000 0.764 628 K HN 0.052 nan 8.250 nan 0.000 0.447 629 F N 0.108 120.097 119.950 0.064 0.000 2.635 629 F HA 0.257 4.813 4.527 0.049 0.000 0.314 629 F C -1.834 173.943 175.800 -0.039 0.000 1.119 629 F CA -1.185 56.776 58.000 -0.066 0.000 1.000 629 F CB 1.290 40.111 39.000 -0.298 0.000 1.278 629 F HN -0.101 nan 8.300 nan 0.000 0.446 630 c N 7.228 125.240 118.600 -0.980 0.000 2.301 630 c HA 0.371 4.970 4.570 0.049 0.000 0.323 630 c C 1.674 174.994 174.090 -1.283 0.000 1.265 630 c CA -0.712 55.118 56.329 -0.831 0.000 1.503 630 c CB 0.483 42.730 42.510 -0.438 0.000 2.195 630 c HN 1.038 nan 8.230 nan 0.000 0.477 631 L N 1.507 122.044 121.223 -1.143 0.000 2.042 631 L HA -0.095 4.275 4.340 0.049 0.000 0.210 631 L C 1.189 177.649 176.870 -0.684 0.000 1.076 631 L CA 1.977 56.157 54.840 -1.099 0.000 0.749 631 L CB -0.128 41.058 42.059 -1.456 0.000 0.893 631 L HN 0.682 nan 8.230 nan 0.000 0.432 632 F N -0.520 119.211 119.950 -0.366 0.000 2.660 632 F HA 0.236 4.793 4.527 0.050 0.000 0.297 632 F C 0.565 176.272 175.800 -0.156 0.000 1.132 632 F CA -0.313 57.557 58.000 -0.216 0.000 1.372 632 F CB -0.396 38.472 39.000 -0.221 0.000 1.003 632 F HN -0.195 nan 8.300 nan 0.000 0.524 633 K N 0.355 120.697 120.400 -0.097 0.000 2.318 633 K HA 0.643 4.992 4.320 0.049 0.000 0.249 633 K C 0.330 176.897 176.600 -0.054 0.000 0.942 633 K CA -0.277 55.965 56.287 -0.073 0.000 0.808 633 K CB 1.964 34.389 32.500 -0.124 0.000 1.189 633 K HN -0.023 nan 8.250 nan 0.000 0.428 634 S N -0.207 115.494 115.700 0.002 0.000 2.619 634 S HA -0.026 4.474 4.470 0.049 0.000 0.179 634 S C -0.464 174.167 174.600 0.052 0.000 0.810 634 S CA -0.408 57.812 58.200 0.034 0.000 0.898 634 S CB -0.910 62.332 63.200 0.070 0.000 1.650 634 S HN 0.665 nan 8.310 nan 0.000 0.554 635 E N -0.115 120.104 120.200 0.033 0.000 2.197 635 E HA -0.306 4.074 4.350 0.049 0.000 0.184 635 E C 0.280 176.919 176.600 0.064 0.000 1.439 635 E CA 0.950 57.373 56.400 0.038 0.000 0.688 635 E CB -2.739 26.983 29.700 0.037 0.000 1.090 635 E HN 1.118 nan 8.360 nan 0.000 0.341 636 T N -0.686 113.906 114.554 0.064 0.000 6.157 636 T HA -0.251 4.128 4.350 0.049 0.000 0.281 636 T C 0.722 175.509 174.700 0.145 0.000 2.039 636 T CA 1.988 64.140 62.100 0.088 0.000 3.312 636 T CB -0.655 68.255 68.868 0.070 0.000 1.589 636 T HN 0.622 nan 8.240 nan 0.000 1.129 637 K N 0.329 120.814 120.400 0.141 0.000 2.367 637 K HA 0.223 4.572 4.320 0.049 0.000 0.194 637 K C 0.733 177.442 176.600 0.181 0.000 1.027 637 K CA 0.412 56.801 56.287 0.171 0.000 1.075 637 K CB 0.103 32.694 32.500 0.151 0.000 0.845 637 K HN 0.637 nan 8.250 nan 0.000 0.529 638 N N 1.731 120.529 118.700 0.164 0.000 2.714 638 N HA -0.177 4.592 4.740 0.049 0.000 0.253 638 N C -1.193 174.436 175.510 0.198 0.000 1.024 638 N CA 0.003 53.164 53.050 0.185 0.000 0.726 638 N CB -1.171 37.446 38.487 0.216 0.000 0.908 638 N HN 0.171 nan 8.380 nan 0.000 0.542 639 L N 0.955 122.283 121.223 0.174 0.000 2.276 639 L HA 0.344 4.713 4.340 0.049 0.000 0.286 639 L C 1.619 178.575 176.870 0.144 0.000 1.061 639 L CA -0.588 54.348 54.840 0.160 0.000 0.807 639 L CB 0.887 43.030 42.059 0.140 0.000 1.177 639 L HN 0.325 nan 8.230 nan 0.000 0.429 640 L N 1.390 122.670 121.223 0.095 0.000 3.888 640 L HA -0.345 4.024 4.340 0.049 0.000 0.362 640 L C -0.330 176.301 176.870 -0.398 0.000 0.963 640 L CA 1.584 56.366 54.840 -0.096 0.000 2.926 640 L CB -1.166 40.799 42.059 -0.157 0.000 0.851 640 L HN 0.408 nan 8.230 nan 0.000 0.728 641 F N -0.475 119.608 119.950 0.222 0.000 2.613 641 F HA 0.471 5.027 4.527 0.048 0.000 0.314 641 F C 0.599 176.485 175.800 0.143 0.000 1.075 641 F CA -1.028 57.095 58.000 0.205 0.000 0.945 641 F CB 0.750 39.885 39.000 0.225 0.000 1.310 641 F HN -0.143 nan 8.300 nan 0.000 0.467 642 N N 1.531 120.388 118.700 0.262 0.000 2.454 642 N HA -0.011 4.758 4.740 0.049 0.000 0.254 642 N C 0.400 175.951 175.510 0.068 0.000 1.228 642 N CA 0.279 53.391 53.050 0.103 0.000 0.900 642 N CB 0.763 39.214 38.487 -0.060 0.000 1.089 642 N HN 0.581 nan 8.380 nan 0.000 0.449 643 D N 0.530 120.961 120.400 0.052 0.000 2.219 643 D HA -0.133 4.537 4.640 0.049 0.000 0.205 643 D C 1.152 177.437 176.300 -0.024 0.000 0.970 643 D CA 0.958 54.982 54.000 0.040 0.000 0.851 643 D CB -0.075 40.746 40.800 0.035 0.000 0.943 643 D HN 0.609 nan 8.370 nan 0.000 0.488 644 N N 0.416 119.069 118.700 -0.079 0.000 2.449 644 N HA -0.076 4.693 4.740 0.049 0.000 0.191 644 N C -0.310 175.101 175.510 -0.165 0.000 1.161 644 N CA 0.134 53.115 53.050 -0.116 0.000 0.863 644 N CB -0.672 37.730 38.487 -0.141 0.000 0.980 644 N HN -0.211 nan 8.380 nan 0.000 0.458 645 T N 0.826 115.242 114.554 -0.229 0.000 2.817 645 T HA -0.007 4.372 4.350 0.049 0.000 0.295 645 T C 0.944 175.389 174.700 -0.425 0.000 0.958 645 T CA -0.196 61.647 62.100 -0.428 0.000 1.157 645 T CB 1.615 70.004 68.868 -0.798 0.000 0.898 645 T HN 0.288 nan 8.240 nan 0.000 0.536 646 E N 1.111 121.130 120.200 -0.302 0.000 2.086 646 E HA 0.005 4.384 4.350 0.049 0.000 0.190 646 E C 0.807 177.304 176.600 -0.171 0.000 0.975 646 E CA 0.587 56.883 56.400 -0.172 0.000 0.813 646 E CB 0.309 29.943 29.700 -0.111 0.000 0.768 646 E HN 0.876 nan 8.360 nan 0.000 0.457 647 c N -1.976 116.457 118.600 -0.278 0.000 3.306 647 c HA 0.565 5.165 4.570 0.049 0.000 0.335 647 c C -0.972 172.970 174.090 -0.247 0.000 1.382 647 c CA -1.428 54.793 56.329 -0.180 0.000 1.254 647 c CB 0.147 42.640 42.510 -0.028 0.000 1.555 647 c HN 0.111 nan 8.230 nan 0.000 0.463 648 L N 2.322 123.487 121.223 -0.096 0.000 2.305 648 L HA 0.656 5.025 4.340 0.049 0.000 0.281 648 L C 0.686 177.570 176.870 0.024 0.000 1.085 648 L CA -0.004 54.826 54.840 -0.018 0.000 0.813 648 L CB 1.135 43.236 42.059 0.069 0.000 1.157 648 L HN 1.016 nan 8.230 nan 0.000 0.436 649 A N 4.002 126.842 122.820 0.033 0.000 2.337 649 A HA 0.574 4.923 4.320 0.049 0.000 0.329 649 A C -0.406 177.212 177.584 0.055 0.000 1.146 649 A CA -0.798 51.260 52.037 0.035 0.000 0.800 649 A CB 0.894 19.907 19.000 0.023 0.000 1.220 649 A HN 0.703 nan 8.150 nan 0.000 0.472 650 K N 1.047 121.476 120.400 0.049 0.000 2.276 650 K HA 0.244 4.593 4.320 0.049 0.000 0.259 650 K C 0.419 177.055 176.600 0.059 0.000 1.001 650 K CA -0.167 56.152 56.287 0.053 0.000 0.927 650 K CB 0.540 33.067 32.500 0.045 0.000 0.969 650 K HN 0.635 nan 8.250 nan 0.000 0.490 651 L N 0.852 122.114 121.223 0.065 0.000 2.200 651 L HA 0.112 4.481 4.340 0.049 0.000 0.200 651 L C 0.739 177.655 176.870 0.076 0.000 1.072 651 L CA 0.519 55.412 54.840 0.089 0.000 0.787 651 L CB -0.281 41.837 42.059 0.097 0.000 0.957 651 L HN 1.015 nan 8.230 nan 0.000 0.459 652 G N -0.270 108.566 108.800 0.060 0.000 3.391 652 G HA2 0.084 4.073 3.960 0.049 0.000 0.675 652 G HA3 0.084 4.073 3.960 0.049 0.000 0.675 652 G C 0.648 175.579 174.900 0.052 0.000 0.899 652 G CA -0.030 45.099 45.100 0.047 0.000 0.755 652 G HN 0.772 nan 8.290 nan 0.000 0.475 653 G N 2.285 111.111 108.800 0.045 0.000 2.157 653 G HA2 -0.125 3.864 3.960 0.049 0.000 0.239 653 G HA3 -0.125 3.864 3.960 0.049 0.000 0.239 653 G C 0.711 175.643 174.900 0.052 0.000 0.982 653 G CA 0.541 45.668 45.100 0.045 0.000 0.650 653 G HN 2.052 nan 8.290 nan 0.000 0.527 654 R N -0.452 120.081 120.500 0.055 0.000 2.629 654 R HA -0.164 4.205 4.340 0.049 0.000 0.225 654 R C -1.883 174.457 176.300 0.068 0.000 0.777 654 R CA 1.117 57.252 56.100 0.059 0.000 0.528 654 R CB -1.381 28.948 30.300 0.048 0.000 1.182 654 R HN 0.557 nan 8.270 nan 0.000 0.520 655 P HA 0.038 nan 4.420 nan 0.000 0.274 655 P C 0.458 177.823 177.300 0.107 0.000 1.231 655 P CA -0.189 62.973 63.100 0.104 0.000 0.790 655 P CB 0.718 32.517 31.700 0.165 0.000 0.951 656 T N -0.682 113.923 114.554 0.084 0.000 2.726 656 T HA 0.052 4.432 4.350 0.049 0.000 0.294 656 T C 1.336 176.118 174.700 0.136 0.000 1.013 656 T CA -0.108 62.049 62.100 0.094 0.000 0.996 656 T CB -0.113 68.768 68.868 0.021 0.000 1.016 656 T HN 0.529 nan 8.240 nan 0.000 0.529 657 Y N -0.394 119.970 120.300 0.107 0.000 2.274 657 Y HA 0.061 4.640 4.550 0.048 0.000 0.290 657 Y C 2.197 178.213 175.900 0.192 0.000 1.145 657 Y CA 1.307 59.502 58.100 0.158 0.000 1.203 657 Y CB -0.682 37.837 38.460 0.099 0.000 0.984 657 Y HN 0.738 nan 8.280 nan 0.000 0.533 658 E N 0.654 120.416 120.200 -0.731 0.000 2.072 658 E HA -0.147 4.232 4.350 0.049 0.000 0.190 658 E C 1.996 178.516 176.600 -0.135 0.000 0.982 658 E CA 1.255 57.357 56.400 -0.497 0.000 0.803 658 E CB -0.059 29.310 29.700 -0.551 0.000 0.755 658 E HN 0.694 nan 8.360 nan 0.000 0.453 659 E N 0.036 120.192 120.200 -0.073 0.000 2.072 659 E HA -0.206 4.174 4.350 0.049 0.000 0.191 659 E C 1.837 178.472 176.600 0.058 0.000 0.985 659 E CA 0.862 57.264 56.400 0.003 0.000 0.801 659 E CB -0.149 29.566 29.700 0.025 0.000 0.750 659 E HN 0.267 nan 8.360 nan 0.000 0.452 660 Y N 1.400 121.719 120.300 0.031 0.000 2.145 660 Y HA -0.189 4.390 4.550 0.050 0.000 0.286 660 Y C 1.879 177.840 175.900 0.101 0.000 1.145 660 Y CA 1.437 59.583 58.100 0.077 0.000 1.148 660 Y CB -0.093 38.439 38.460 0.119 0.000 0.981 660 Y HN -0.061 nan 8.280 nan 0.000 0.507 661 L N -0.361 120.925 121.223 0.106 0.000 2.156 661 L HA 0.137 4.506 4.340 0.049 0.000 0.208 661 L C 1.139 178.041 176.870 0.053 0.000 1.095 661 L CA 0.596 55.508 54.840 0.121 0.000 0.770 661 L CB -1.053 41.229 42.059 0.371 0.000 0.914 661 L HN 0.439 nan 8.230 nan 0.000 0.439 662 G N -0.849 107.961 108.800 0.017 0.000 2.719 662 G HA2 -0.208 3.781 3.960 0.049 0.000 0.686 662 G HA3 -0.208 3.781 3.960 0.049 0.000 0.686 662 G C 0.307 175.224 174.900 0.028 0.000 1.201 662 G CA -0.279 44.822 45.100 0.001 0.000 0.768 662 G HN -0.011 nan 8.290 nan 0.000 0.629 663 T N 0.921 115.478 114.554 0.005 0.000 2.788 663 T HA -0.075 4.304 4.350 0.049 0.000 0.268 663 T C 2.101 176.810 174.700 0.015 0.000 1.044 663 T CA 1.972 64.075 62.100 0.004 0.000 1.139 663 T CB -0.169 68.695 68.868 -0.006 0.000 0.867 663 T HN 0.603 nan 8.240 nan 0.000 0.454 664 E N 0.204 120.418 120.200 0.024 0.000 2.033 664 E HA -0.172 4.207 4.350 0.049 0.000 0.199 664 E C 2.004 178.651 176.600 0.078 0.000 1.011 664 E CA 1.426 57.847 56.400 0.035 0.000 0.815 664 E CB -0.328 29.388 29.700 0.027 0.000 0.755 664 E HN 0.531 nan 8.360 nan 0.000 0.451 665 Y N 1.376 121.647 120.300 -0.049 0.000 2.200 665 Y HA -0.182 4.398 4.550 0.050 0.000 0.290 665 Y C 2.326 178.196 175.900 -0.050 0.000 1.137 665 Y CA 1.406 59.474 58.100 -0.053 0.000 1.163 665 Y CB -0.479 37.950 38.460 -0.053 0.000 0.988 665 Y HN -0.045 nan 8.280 nan 0.000 0.518 666 V N -1.250 118.599 119.914 -0.107 0.000 2.759 666 V HA -0.135 4.015 4.120 0.049 0.000 0.256 666 V C 2.022 178.031 176.094 -0.142 0.000 1.080 666 V CA 2.387 64.593 62.300 -0.157 0.000 1.101 666 V CB -1.517 30.351 31.823 0.074 0.000 0.698 666 V HN 0.580 nan 8.190 nan 0.000 0.477 667 T N -2.077 112.426 114.554 -0.085 0.000 2.978 667 T HA 0.207 4.586 4.350 0.049 0.000 0.262 667 T C 2.033 176.673 174.700 -0.099 0.000 1.063 667 T CA 1.194 63.256 62.100 -0.063 0.000 1.140 667 T CB -0.300 68.552 68.868 -0.026 0.000 0.886 667 T HN 0.789 nan 8.240 nan 0.000 0.470 668 A N 2.101 124.851 122.820 -0.116 0.000 1.865 668 A HA 0.068 4.417 4.320 0.049 0.000 0.217 668 A C 2.354 179.809 177.584 -0.215 0.000 1.191 668 A CA 1.626 53.589 52.037 -0.123 0.000 0.623 668 A CB -0.967 18.003 19.000 -0.049 0.000 0.826 668 A HN 0.581 nan 8.150 nan 0.000 0.444 669 I N -0.192 120.135 120.570 -0.406 0.000 2.208 669 I HA -0.314 3.885 4.170 0.049 0.000 0.245 669 I C 2.968 178.861 176.117 -0.373 0.000 1.097 669 I CA 1.189 62.173 61.300 -0.527 0.000 1.363 669 I CB -0.400 36.972 38.000 -1.047 0.000 1.051 669 I HN 0.370 nan 8.210 nan 0.000 0.413 670 A N 0.809 123.461 122.820 -0.280 0.000 1.902 670 A HA -0.204 4.146 4.320 0.049 0.000 0.217 670 A C 2.121 179.674 177.584 -0.051 0.000 1.181 670 A CA 1.779 53.764 52.037 -0.087 0.000 0.623 670 A CB -0.675 18.330 19.000 0.009 0.000 0.818 670 A HN 0.425 nan 8.150 nan 0.000 0.443 671 N N -0.384 118.277 118.700 -0.065 0.000 2.166 671 N HA -0.129 4.640 4.740 0.049 0.000 0.186 671 N C 1.625 177.115 175.510 -0.034 0.000 1.019 671 N CA 1.520 54.546 53.050 -0.039 0.000 0.856 671 N CB -0.334 38.129 38.487 -0.041 0.000 0.993 671 N HN 0.441 nan 8.380 nan 0.000 0.426 672 L N 1.882 123.065 121.223 -0.066 0.000 2.109 672 L HA 0.001 4.371 4.340 0.049 0.000 0.207 672 L C 1.831 178.704 176.870 0.005 0.000 1.086 672 L CA 1.572 56.382 54.840 -0.050 0.000 0.760 672 L CB -0.314 41.676 42.059 -0.115 0.000 0.910 672 L HN -0.144 nan 8.230 nan 0.000 0.437 673 K N 0.219 120.609 120.400 -0.017 0.000 2.209 673 K HA -0.155 4.194 4.320 0.049 0.000 0.204 673 K C 1.950 178.584 176.600 0.056 0.000 1.048 673 K CA 1.022 57.327 56.287 0.029 0.000 0.940 673 K CB -0.206 32.309 32.500 0.024 0.000 0.729 673 K HN 0.445 nan 8.250 nan 0.000 0.451 674 K N 0.079 120.504 120.400 0.042 0.000 2.280 674 K HA -0.103 4.247 4.320 0.049 0.000 0.202 674 K C 2.146 178.785 176.600 0.064 0.000 1.047 674 K CA 0.982 57.296 56.287 0.045 0.000 0.942 674 K CB -0.117 32.401 32.500 0.029 0.000 0.739 674 K HN 0.111 nan 8.250 nan 0.000 0.457 675 c N 0.162 118.823 118.600 0.101 0.000 2.486 675 c HA 0.053 4.652 4.570 0.049 0.000 0.279 675 c C 1.681 175.860 174.090 0.149 0.000 1.302 675 c CA 0.005 56.418 56.329 0.139 0.000 1.720 675 c CB -0.209 42.451 42.510 0.249 0.000 2.030 675 c HN 0.289 nan 8.230 nan 0.000 0.490 682 E N 1.403 121.609 120.200 0.010 0.000 2.081 682 E HA 0.729 5.108 4.350 0.049 0.000 0.276 682 E C -0.610 175.982 176.600 -0.013 0.000 0.950 682 E CA 0.394 56.797 56.400 0.005 0.000 0.776 682 E CB 1.113 30.822 29.700 0.015 0.000 1.094 682 E HN 0.352 nan 8.360 nan 0.000 0.402 683 A N 3.277 126.076 122.820 -0.036 0.000 2.517 683 A HA 0.157 4.506 4.320 0.049 0.000 0.296 683 A C -1.147 176.387 177.584 -0.084 0.000 0.983 683 A CA -0.662 51.346 52.037 -0.048 0.000 0.634 683 A CB 0.215 19.194 19.000 -0.035 0.000 1.341 683 A HN 0.676 nan 8.150 nan 0.000 0.438 684 c N 1.512 120.063 118.600 -0.082 0.000 2.648 684 c HA 0.504 5.104 4.570 0.049 0.000 0.419 684 c C 1.853 175.837 174.090 -0.178 0.000 1.352 684 c CA 0.519 56.783 56.329 -0.108 0.000 1.816 684 c CB -0.370 42.120 42.510 -0.032 0.000 2.598 684 c HN 1.857 nan 8.230 nan 0.000 0.598 685 A N 4.750 127.350 122.820 -0.367 0.000 2.248 685 A HA 0.215 4.564 4.320 0.049 0.000 0.210 685 A C 0.421 177.578 177.584 -0.712 0.000 1.174 685 A CA 0.852 52.553 52.037 -0.560 0.000 0.750 685 A CB -0.293 18.278 19.000 -0.715 0.000 0.780 685 A HN 0.785 nan 8.150 nan 0.000 0.478 686 F N 0.000 119.935 119.950 -0.025 0.000 2.286 686 F HA 0.000 4.556 4.527 0.048 0.000 0.279 686 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 686 F CB 0.000 38.979 39.000 -0.034 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574