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 2dwj_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 0.000 175.613 175.900 -0.478 0.000 1.272 342 Y CA 0.000 57.876 58.100 -0.374 0.000 1.940 342 Y CB 0.000 38.374 38.460 -0.143 0.000 1.050 343 T N 0.171 114.812 114.554 0.144 0.000 3.163 343 T HA 0.125 4.513 4.350 0.062 0.000 0.260 343 T C 0.636 175.432 174.700 0.161 0.000 1.156 343 T CA 0.376 62.652 62.100 0.293 0.000 1.072 343 T CB -0.077 68.969 68.868 0.297 0.000 0.937 343 T HN 0.013 nan 8.240 nan 0.000 0.528 344 R N 1.444 121.979 120.500 0.059 0.000 2.234 344 R HA 0.518 4.896 4.340 0.062 0.000 0.324 344 R C -1.223 175.078 176.300 0.001 0.000 1.054 344 R CA -0.303 55.802 56.100 0.009 0.000 0.912 344 R CB 1.198 31.470 30.300 -0.047 0.000 1.030 344 R HN 0.158 nan 8.270 nan 0.000 0.455 345 V N 4.680 124.606 119.914 0.020 0.000 2.495 345 V HA 0.298 4.456 4.120 0.062 0.000 0.298 345 V C -0.209 175.895 176.094 0.016 0.000 1.031 345 V CA -0.811 61.519 62.300 0.050 0.000 0.871 345 V CB 2.338 34.254 31.823 0.154 0.000 0.988 345 V HN 0.389 nan 8.190 nan 0.000 0.432 346 V N 4.789 124.709 119.914 0.010 0.000 2.333 346 V HA 0.307 4.464 4.120 0.062 0.000 0.274 346 V C -0.192 175.927 176.094 0.042 0.000 1.028 346 V CA -0.540 61.759 62.300 -0.001 0.000 0.851 346 V CB 1.255 33.051 31.823 -0.044 0.000 1.000 346 V HN 0.832 nan 8.190 nan 0.000 0.456 347 W N 4.979 126.218 121.300 -0.102 0.000 2.313 347 W HA 0.400 5.097 4.660 0.061 0.000 0.328 347 W C -0.293 176.207 176.519 -0.031 0.000 1.197 347 W CA -0.584 56.739 57.345 -0.037 0.000 1.235 347 W CB 1.726 31.175 29.460 -0.019 0.000 1.158 347 W HN 0.558 nan 8.180 nan 0.000 0.578 348 c N 5.413 123.851 118.600 -0.269 0.000 2.281 348 c HA 0.727 5.335 4.570 0.062 0.000 0.325 348 c C 0.286 174.383 174.090 0.010 0.000 1.282 348 c CA -0.307 55.944 56.329 -0.129 0.000 1.640 348 c CB -0.754 41.620 42.510 -0.226 0.000 2.288 348 c HN 0.575 nan 8.230 nan 0.000 0.507 349 A N 5.170 128.041 122.820 0.084 0.000 2.301 349 A HA 0.683 5.040 4.320 0.062 0.000 0.312 349 A C -0.573 177.022 177.584 0.018 0.000 1.182 349 A CA -0.322 51.783 52.037 0.115 0.000 0.826 349 A CB 0.777 19.855 19.000 0.130 0.000 1.134 349 A HN 0.807 nan 8.150 nan 0.000 0.501 350 V N 2.702 122.622 119.914 0.010 0.000 2.318 350 V HA 0.632 4.790 4.120 0.062 0.000 0.271 350 V C 0.802 176.865 176.094 -0.052 0.000 1.030 350 V CA 0.873 63.143 62.300 -0.050 0.000 0.844 350 V CB -0.235 31.544 31.823 -0.073 0.000 1.015 350 V HN 1.932 nan 8.190 nan 0.000 0.460 351 G N 7.237 116.000 108.800 -0.062 0.000 2.699 351 G HA2 -0.088 3.909 3.960 0.062 0.000 0.686 351 G HA3 -0.088 3.909 3.960 0.062 0.000 0.686 351 G C -1.645 173.242 174.900 -0.022 0.000 1.301 351 G CA -0.212 44.852 45.100 -0.060 0.000 0.816 351 G HN 0.491 nan 8.290 nan 0.000 0.595 352 P HA -0.052 nan 4.420 nan 0.000 0.218 352 P C 1.217 178.527 177.300 0.017 0.000 1.149 352 P CA 1.678 64.776 63.100 -0.003 0.000 0.817 352 P CB 0.205 31.899 31.700 -0.009 0.000 0.785 353 E N 0.124 120.338 120.200 0.022 0.000 2.107 353 E HA -0.134 4.254 4.350 0.062 0.000 0.191 353 E C 2.122 178.762 176.600 0.066 0.000 0.982 353 E CA 0.821 57.248 56.400 0.046 0.000 0.809 353 E CB -0.136 29.596 29.700 0.053 0.000 0.756 353 E HN 0.391 nan 8.360 nan 0.000 0.459 354 E N 0.481 120.722 120.200 0.067 0.000 2.152 354 E HA -0.192 4.195 4.350 0.062 0.000 0.192 354 E C 2.082 178.742 176.600 0.101 0.000 0.983 354 E CA 0.460 56.919 56.400 0.098 0.000 0.818 354 E CB 0.022 29.782 29.700 0.101 0.000 0.758 354 E HN 0.260 nan 8.360 nan 0.000 0.467 355 Q N 1.463 121.304 119.800 0.068 0.000 2.084 355 Q HA -0.217 4.161 4.340 0.062 0.000 0.202 355 Q C 2.141 178.172 176.000 0.053 0.000 0.978 355 Q CA 1.427 57.264 55.803 0.056 0.000 0.844 355 Q CB 0.067 28.821 28.738 0.026 0.000 0.898 355 Q HN 0.051 nan 8.270 nan 0.000 0.426 356 K N 0.504 120.933 120.400 0.049 0.000 2.002 356 K HA -0.210 4.147 4.320 0.062 0.000 0.209 356 K C 2.204 178.841 176.600 0.062 0.000 1.048 356 K CA 1.663 57.976 56.287 0.044 0.000 0.930 356 K CB -0.091 32.436 32.500 0.044 0.000 0.714 356 K HN 0.036 nan 8.250 nan 0.000 0.438 357 K N 0.336 120.797 120.400 0.101 0.000 2.097 357 K HA -0.176 4.181 4.320 0.062 0.000 0.206 357 K C 2.236 178.930 176.600 0.156 0.000 1.049 357 K CA 1.525 57.906 56.287 0.156 0.000 0.933 357 K CB -0.288 32.322 32.500 0.184 0.000 0.717 357 K HN 0.279 nan 8.250 nan 0.000 0.442 358 c N 1.457 120.149 118.600 0.153 0.000 2.429 358 c HA -0.074 4.533 4.570 0.062 0.000 0.277 358 c C 2.574 176.683 174.090 0.031 0.000 1.262 358 c CA 1.080 57.511 56.329 0.170 0.000 1.733 358 c CB -0.737 41.876 42.510 0.172 0.000 2.010 358 c HN 0.556 nan 8.230 nan 0.000 0.483 359 Q N -0.391 119.406 119.800 -0.006 0.000 2.124 359 Q HA -0.242 4.136 4.340 0.062 0.000 0.202 359 Q C 2.368 178.285 176.000 -0.138 0.000 0.977 359 Q CA 1.796 57.561 55.803 -0.065 0.000 0.850 359 Q CB -0.196 28.518 28.738 -0.039 0.000 0.901 359 Q HN 0.748 nan 8.270 nan 0.000 0.429 360 Q N -0.652 119.048 119.800 -0.167 0.000 2.050 360 Q HA -0.196 4.181 4.340 0.062 0.000 0.202 360 Q C 1.792 177.386 176.000 -0.677 0.000 0.980 360 Q CA 1.218 56.819 55.803 -0.337 0.000 0.840 360 Q CB -0.267 28.309 28.738 -0.270 0.000 0.898 360 Q HN 0.469 nan 8.270 nan 0.000 0.424 361 W N 1.074 121.740 121.300 -1.056 0.000 2.338 361 W HA -0.180 4.518 4.660 0.063 0.000 0.304 361 W C 2.453 178.590 176.519 -0.636 0.000 1.212 361 W CA 1.579 58.200 57.345 -1.206 0.000 1.264 361 W CB -0.797 28.296 29.460 -0.613 0.000 1.142 361 W HN 0.018 nan 8.180 nan 0.000 0.512 362 S N -0.281 115.213 115.700 -0.344 0.000 2.356 362 S HA -0.285 4.223 4.470 0.062 0.000 0.223 362 S C 1.977 176.438 174.600 -0.232 0.000 1.032 362 S CA 1.869 59.873 58.200 -0.327 0.000 1.005 362 S CB -0.577 62.489 63.200 -0.225 0.000 0.867 362 S HN 0.503 nan 8.310 nan 0.000 0.449 363 Q N -0.116 119.555 119.800 -0.214 0.000 2.061 363 Q HA -0.136 4.241 4.340 0.062 0.000 0.204 363 Q C 2.158 178.083 176.000 -0.125 0.000 0.984 363 Q CA 1.616 57.330 55.803 -0.149 0.000 0.846 363 Q CB -0.129 28.524 28.738 -0.140 0.000 0.902 363 Q HN 0.467 nan 8.270 nan 0.000 0.421 364 Q N -0.394 119.284 119.800 -0.204 0.000 2.369 364 Q HA -0.056 4.321 4.340 0.062 0.000 0.206 364 Q C 1.910 177.986 176.000 0.127 0.000 0.963 364 Q CA 1.289 57.045 55.803 -0.079 0.000 0.894 364 Q CB 0.197 28.773 28.738 -0.270 0.000 0.965 364 Q HN 0.447 nan 8.270 nan 0.000 0.475 365 S N -1.275 114.441 115.700 0.027 0.000 2.593 365 S HA 0.213 4.721 4.470 0.062 0.000 0.217 365 S C 1.393 176.036 174.600 0.072 0.000 0.966 365 S CA 0.487 58.773 58.200 0.144 0.000 0.914 365 S CB 0.140 63.329 63.200 -0.018 0.000 0.776 365 S HN 0.417 nan 8.310 nan 0.000 0.523 366 G N 0.721 109.538 108.800 0.028 0.000 2.153 366 G HA2 -0.352 3.645 3.960 0.062 0.000 0.252 366 G HA3 -0.352 3.645 3.960 0.062 0.000 0.252 366 G C 0.317 175.211 174.900 -0.009 0.000 0.994 366 G CA 0.480 45.592 45.100 0.020 0.000 0.698 366 G HN 0.841 nan 8.290 nan 0.000 0.521 367 Q N -2.435 117.335 119.800 -0.051 0.000 2.488 367 Q HA -0.152 4.225 4.340 0.062 0.000 0.260 367 Q C 1.290 177.251 176.000 -0.065 0.000 0.842 367 Q CA 1.316 57.074 55.803 -0.075 0.000 1.161 367 Q CB -1.525 27.184 28.738 -0.049 0.000 1.348 367 Q HN 0.557 nan 8.270 nan 0.000 0.639 368 N N -1.149 117.521 118.700 -0.050 0.000 2.416 368 N HA 0.067 4.844 4.740 0.062 0.000 0.177 368 N C -0.119 175.343 175.510 -0.079 0.000 1.036 368 N CA 0.991 54.036 53.050 -0.008 0.000 0.901 368 N CB 0.625 39.154 38.487 0.070 0.000 0.976 368 N HN 0.123 nan 8.380 nan 0.000 0.444 369 V N -0.123 119.654 119.914 -0.227 0.000 2.604 369 V HA 0.420 4.578 4.120 0.062 0.000 0.305 369 V C 0.147 176.041 176.094 -0.332 0.000 1.043 369 V CA -0.569 61.497 62.300 -0.389 0.000 0.888 369 V CB 2.108 33.331 31.823 -1.000 0.000 0.995 369 V HN -0.089 nan 8.190 nan 0.000 0.429 370 T N 3.122 117.548 114.554 -0.214 0.000 2.887 370 T HA 0.597 4.985 4.350 0.062 0.000 0.292 370 T C -0.926 173.727 174.700 -0.080 0.000 1.087 370 T CA -0.221 61.792 62.100 -0.145 0.000 1.009 370 T CB 1.335 70.143 68.868 -0.100 0.000 1.203 370 T HN 0.786 nan 8.240 nan 0.000 0.518 371 c N 2.070 120.641 118.600 -0.050 0.000 2.493 371 c HA 0.991 5.598 4.570 0.062 0.000 0.326 371 c C 0.139 174.226 174.090 -0.006 0.000 1.200 371 c CA -0.836 55.497 56.329 0.007 0.000 1.739 371 c CB 0.514 43.037 42.510 0.021 0.000 2.300 371 c HN 1.000 nan 8.230 nan 0.000 0.500 372 A N 1.544 124.368 122.820 0.006 0.000 2.435 372 A HA 0.930 5.287 4.320 0.062 0.000 0.304 372 A C -0.566 177.008 177.584 -0.016 0.000 1.064 372 A CA -0.268 51.753 52.037 -0.025 0.000 0.727 372 A CB 1.282 20.251 19.000 -0.052 0.000 1.284 372 A HN 0.824 nan 8.150 nan 0.000 0.415 373 T N 0.632 115.167 114.554 -0.031 0.000 2.893 373 T HA 0.797 5.184 4.350 0.062 0.000 0.293 373 T C -0.284 174.382 174.700 -0.056 0.000 1.027 373 T CA 0.088 62.169 62.100 -0.031 0.000 0.988 373 T CB 1.770 70.626 68.868 -0.019 0.000 1.043 373 T HN 1.582 nan 8.240 nan 0.000 0.461 374 A N 0.869 123.648 122.820 -0.068 0.000 2.527 374 A HA 0.771 5.129 4.320 0.062 0.000 0.293 374 A C 0.925 178.455 177.584 -0.089 0.000 1.117 374 A CA -0.660 51.324 52.037 -0.088 0.000 0.723 374 A CB 1.398 20.327 19.000 -0.118 0.000 1.313 374 A HN 0.649 nan 8.150 nan 0.000 0.411 375 S N -0.481 115.164 115.700 -0.091 0.000 2.436 375 S HA 0.095 4.603 4.470 0.062 0.000 0.228 375 S C 0.941 175.470 174.600 -0.118 0.000 1.014 375 S CA 1.448 59.591 58.200 -0.094 0.000 0.950 375 S CB -0.160 62.994 63.200 -0.078 0.000 0.784 375 S HN 1.221 nan 8.310 nan 0.000 0.504 376 T N -2.776 111.703 114.554 -0.125 0.000 2.883 376 T HA 0.380 4.768 4.350 0.062 0.000 0.296 376 T C 0.815 175.403 174.700 -0.187 0.000 1.117 376 T CA -0.562 61.453 62.100 -0.142 0.000 1.006 376 T CB 1.370 70.177 68.868 -0.101 0.000 1.191 376 T HN -0.181 nan 8.240 nan 0.000 0.508 377 T N 1.029 115.428 114.554 -0.258 0.000 2.746 377 T HA -0.096 4.291 4.350 0.062 0.000 0.267 377 T C 1.428 175.929 174.700 -0.332 0.000 1.039 377 T CA 1.579 63.444 62.100 -0.392 0.000 1.142 377 T CB -0.523 67.836 68.868 -0.848 0.000 0.866 377 T HN 0.683 nan 8.240 nan 0.000 0.444 378 D N 1.337 121.595 120.400 -0.237 0.000 2.104 378 D HA -0.111 4.567 4.640 0.062 0.000 0.194 378 D C 1.894 178.008 176.300 -0.309 0.000 0.994 378 D CA 1.089 55.012 54.000 -0.128 0.000 0.830 378 D CB -0.360 40.503 40.800 0.106 0.000 0.959 378 D HN 0.301 nan 8.370 nan 0.000 0.452 379 D N -0.187 120.068 120.400 -0.242 0.000 2.178 379 D HA -0.097 4.580 4.640 0.062 0.000 0.201 379 D C 2.113 178.256 176.300 -0.262 0.000 0.980 379 D CA 0.380 54.225 54.000 -0.258 0.000 0.842 379 D CB -0.404 40.294 40.800 -0.170 0.000 0.948 379 D HN 0.204 nan 8.370 nan 0.000 0.472 380 c N 0.520 118.977 118.600 -0.239 0.000 2.450 380 c HA -0.051 4.557 4.570 0.062 0.000 0.279 380 c C 2.584 176.525 174.090 -0.248 0.000 1.335 380 c CA -0.181 56.013 56.329 -0.224 0.000 1.749 380 c CB -0.660 41.722 42.510 -0.212 0.000 1.963 380 c HN 0.313 nan 8.230 nan 0.000 0.501 381 I N 0.534 120.939 120.570 -0.276 0.000 2.226 381 I HA -0.129 4.079 4.170 0.062 0.000 0.245 381 I C 2.500 178.434 176.117 -0.306 0.000 1.100 381 I CA 1.593 62.744 61.300 -0.248 0.000 1.374 381 I CB -1.644 36.246 38.000 -0.183 0.000 1.057 381 I HN 0.133 nan 8.210 nan 0.000 0.413 382 V N 0.945 120.583 119.914 -0.460 0.000 2.407 382 V HA -0.230 3.927 4.120 0.062 0.000 0.248 382 V C 2.613 178.556 176.094 -0.253 0.000 1.055 382 V CA 1.325 63.368 62.300 -0.429 0.000 1.049 382 V CB -0.482 31.025 31.823 -0.528 0.000 0.662 382 V HN 0.332 nan 8.190 nan 0.000 0.455 383 L N -0.585 120.504 121.223 -0.224 0.000 2.131 383 L HA -0.134 4.243 4.340 0.062 0.000 0.210 383 L C 2.407 179.188 176.870 -0.149 0.000 1.092 383 L CA 0.968 55.708 54.840 -0.166 0.000 0.759 383 L CB -0.521 41.446 42.059 -0.153 0.000 0.903 383 L HN 0.218 nan 8.230 nan 0.000 0.435 384 V N -0.034 119.782 119.914 -0.164 0.000 2.358 384 V HA -0.256 3.901 4.120 0.062 0.000 0.246 384 V C 2.351 178.380 176.094 -0.109 0.000 1.047 384 V CA 1.411 63.627 62.300 -0.140 0.000 1.035 384 V CB -0.295 31.436 31.823 -0.153 0.000 0.658 384 V HN 0.341 nan 8.190 nan 0.000 0.452 385 L N -0.445 120.709 121.223 -0.114 0.000 2.083 385 L HA -0.174 4.204 4.340 0.062 0.000 0.209 385 L C 2.531 179.358 176.870 -0.072 0.000 1.083 385 L CA 1.609 56.401 54.840 -0.082 0.000 0.752 385 L CB -0.568 41.444 42.059 -0.078 0.000 0.899 385 L HN 0.268 nan 8.230 nan 0.000 0.433 386 K N -0.197 120.151 120.400 -0.087 0.000 2.288 386 K HA 0.008 4.366 4.320 0.062 0.000 0.201 386 K C 1.246 177.806 176.600 -0.066 0.000 1.048 386 K CA 0.769 57.012 56.287 -0.073 0.000 0.956 386 K CB 0.010 32.460 32.500 -0.084 0.000 0.746 386 K HN 0.458 nan 8.250 nan 0.000 0.461 387 G N 1.746 110.502 108.800 -0.074 0.000 2.131 387 G HA2 -0.248 3.749 3.960 0.062 0.000 0.223 387 G HA3 -0.248 3.749 3.960 0.062 0.000 0.223 387 G C 0.297 175.152 174.900 -0.074 0.000 0.990 387 G CA 0.270 45.329 45.100 -0.068 0.000 0.671 387 G HN 0.423 nan 8.290 nan 0.000 0.521 388 E N -0.336 119.814 120.200 -0.084 0.000 2.474 388 E HA 0.509 4.896 4.350 0.062 0.000 0.194 388 E C 1.068 177.614 176.600 -0.089 0.000 1.041 388 E CA 0.685 57.035 56.400 -0.083 0.000 0.874 388 E CB 0.554 30.204 29.700 -0.083 0.000 0.914 388 E HN 0.901 nan 8.360 nan 0.000 0.498 389 A N 0.248 123.007 122.820 -0.101 0.000 2.587 389 A HA 0.343 4.700 4.320 0.062 0.000 0.293 389 A C -0.636 176.876 177.584 -0.121 0.000 1.087 389 A CA -0.723 51.246 52.037 -0.114 0.000 0.692 389 A CB 1.456 20.370 19.000 -0.143 0.000 1.291 389 A HN -0.109 nan 8.150 nan 0.000 0.407 390 D N -0.094 120.231 120.400 -0.126 0.000 2.431 390 D HA 0.426 5.103 4.640 0.062 0.000 0.235 390 D C 0.741 176.929 176.300 -0.186 0.000 0.980 390 D CA 1.683 55.616 54.000 -0.111 0.000 0.912 390 D CB 0.825 41.602 40.800 -0.040 0.000 1.056 390 D HN 0.847 nan 8.370 nan 0.000 0.494 391 A N 0.224 122.827 122.820 -0.361 0.000 2.602 391 A HA 0.746 5.103 4.320 0.062 0.000 0.290 391 A C -1.682 175.199 177.584 -1.171 0.000 1.114 391 A CA -0.686 50.989 52.037 -0.604 0.000 0.683 391 A CB 1.473 20.177 19.000 -0.493 0.000 1.281 391 A HN 0.169 nan 8.150 nan 0.000 0.416 392 L N -1.542 119.086 121.223 -0.992 0.000 2.794 392 L HA 0.702 5.079 4.340 0.062 0.000 0.261 392 L C -1.348 175.379 176.870 -0.238 0.000 0.989 392 L CA -0.895 53.436 54.840 -0.848 0.000 0.900 392 L CB 1.829 43.598 42.059 -0.483 0.000 1.473 392 L HN 0.647 nan 8.230 nan 0.000 0.414 393 N N 1.398 120.134 118.700 0.061 0.000 2.434 393 N HA 0.725 5.503 4.740 0.062 0.000 0.272 393 N C -1.498 174.078 175.510 0.111 0.000 1.040 393 N CA -0.185 52.972 53.050 0.179 0.000 0.956 393 N CB 1.010 39.599 38.487 0.170 0.000 1.108 393 N HN 0.705 nan 8.380 nan 0.000 0.481 394 L N 1.409 122.703 121.223 0.118 0.000 2.370 394 L HA 0.434 4.811 4.340 0.062 0.000 0.266 394 L C -0.045 176.790 176.870 -0.059 0.000 1.002 394 L CA -1.253 53.642 54.840 0.090 0.000 0.818 394 L CB 1.873 44.010 42.059 0.130 0.000 1.325 394 L HN 0.559 nan 8.230 nan 0.000 0.418 395 D N 0.721 120.988 120.400 -0.222 0.000 2.357 395 D HA 0.166 4.843 4.640 0.062 0.000 0.242 395 D C 1.276 177.583 176.300 0.011 0.000 1.153 395 D CA 0.398 54.047 54.000 -0.585 0.000 0.918 395 D CB 1.741 42.322 40.800 -0.365 0.000 1.181 395 D HN 0.601 nan 8.370 nan 0.000 0.435 396 G N 1.384 110.294 108.800 0.183 0.000 2.442 396 G HA2 -0.225 3.772 3.960 0.062 0.000 0.219 396 G HA3 -0.225 3.772 3.960 0.062 0.000 0.219 396 G C 1.393 176.512 174.900 0.365 0.000 1.141 396 G CA 0.741 46.051 45.100 0.351 0.000 0.763 396 G HN 0.623 nan 8.290 nan 0.000 0.554 397 G N -0.094 108.829 108.800 0.206 0.000 2.442 397 G HA2 -0.191 3.807 3.960 0.062 0.000 0.219 397 G HA3 -0.191 3.807 3.960 0.062 0.000 0.219 397 G C 1.560 176.526 174.900 0.109 0.000 1.141 397 G CA 0.986 46.138 45.100 0.087 0.000 0.763 397 G HN 0.470 nan 8.290 nan 0.000 0.554 398 Y N 0.182 120.582 120.300 0.165 0.000 2.475 398 Y HA 0.276 4.865 4.550 0.064 0.000 0.289 398 Y C 2.554 178.527 175.900 0.121 0.000 1.121 398 Y CA -0.429 57.745 58.100 0.124 0.000 1.257 398 Y CB -0.183 38.318 38.460 0.068 0.000 1.026 398 Y HN 0.137 nan 8.280 nan 0.000 0.555 399 I N -1.172 119.582 120.570 0.306 0.000 2.493 399 I HA -0.326 3.882 4.170 0.062 0.000 0.254 399 I C 2.184 178.425 176.117 0.207 0.000 1.160 399 I CA 1.366 62.812 61.300 0.243 0.000 1.445 399 I CB -0.299 37.891 38.000 0.316 0.000 1.086 399 I HN 0.215 nan 8.210 nan 0.000 0.433 400 Y N 1.495 121.885 120.300 0.149 0.000 2.220 400 Y HA -0.235 4.354 4.550 0.064 0.000 0.291 400 Y C 2.649 178.516 175.900 -0.055 0.000 1.129 400 Y CA 1.998 60.157 58.100 0.098 0.000 1.161 400 Y CB -0.429 38.080 38.460 0.081 0.000 0.997 400 Y HN -0.001 nan 8.280 nan 0.000 0.522 401 T N 0.703 115.306 114.554 0.082 0.000 2.674 401 T HA -0.197 4.190 4.350 0.062 0.000 0.265 401 T C 2.107 176.741 174.700 -0.109 0.000 1.039 401 T CA 1.649 63.745 62.100 -0.008 0.000 1.150 401 T CB -0.816 68.160 68.868 0.181 0.000 0.864 401 T HN 0.486 nan 8.240 nan 0.000 0.427 402 A N 1.248 124.042 122.820 -0.043 0.000 1.933 402 A HA 0.097 4.454 4.320 0.062 0.000 0.218 402 A C 2.597 180.025 177.584 -0.261 0.000 1.175 402 A CA 1.891 53.881 52.037 -0.079 0.000 0.628 402 A CB -1.307 17.677 19.000 -0.027 0.000 0.814 402 A HN 0.523 nan 8.150 nan 0.000 0.444 403 G N -0.406 108.068 108.800 -0.544 0.000 2.422 403 G HA2 -0.192 3.806 3.960 0.062 0.000 0.218 403 G HA3 -0.192 3.806 3.960 0.062 0.000 0.218 403 G C 1.578 175.898 174.900 -0.965 0.000 1.146 403 G CA 0.882 45.316 45.100 -1.110 0.000 0.769 403 G HN 0.452 nan 8.290 nan 0.000 0.547 404 K N -0.143 119.789 120.400 -0.781 0.000 2.283 404 K HA -0.018 4.339 4.320 0.062 0.000 0.202 404 K C 1.849 178.314 176.600 -0.224 0.000 1.048 404 K CA 0.574 56.612 56.287 -0.416 0.000 0.948 404 K CB -0.271 31.999 32.500 -0.384 0.000 0.742 404 K HN 0.339 nan 8.250 nan 0.000 0.458 405 c N 0.298 118.781 118.600 -0.195 0.000 2.754 405 c HA 0.239 4.846 4.570 0.062 0.000 0.276 405 c C 1.429 175.477 174.090 -0.070 0.000 1.264 405 c CA 0.190 56.473 56.329 -0.077 0.000 1.700 405 c CB -0.755 41.765 42.510 0.016 0.000 1.885 405 c HN 0.715 nan 8.230 nan 0.000 0.607 406 G N 0.595 109.330 108.800 -0.108 0.000 2.175 406 G HA2 -0.185 3.812 3.960 0.062 0.000 0.244 406 G HA3 -0.185 3.812 3.960 0.062 0.000 0.244 406 G C 0.025 174.896 174.900 -0.048 0.000 0.982 406 G CA -0.302 44.765 45.100 -0.056 0.000 0.641 406 G HN 0.478 nan 8.290 nan 0.000 0.527 407 L N 0.835 122.010 121.223 -0.081 0.000 2.418 407 L HA 0.678 5.055 4.340 0.062 0.000 0.265 407 L C 1.039 177.895 176.870 -0.025 0.000 1.143 407 L CA -0.691 54.118 54.840 -0.053 0.000 0.809 407 L CB 1.370 43.390 42.059 -0.065 0.000 1.124 407 L HN 0.304 nan 8.230 nan 0.000 0.456 408 V N -0.029 119.890 119.914 0.008 0.000 2.914 408 V HA 0.612 4.769 4.120 0.062 0.000 0.314 408 V C -2.675 173.432 176.094 0.020 0.000 1.084 408 V CA -2.668 59.659 62.300 0.045 0.000 0.963 408 V CB 1.679 33.537 31.823 0.057 0.000 1.025 408 V HN 0.492 nan 8.190 nan 0.000 0.432 409 P HA 0.351 nan 4.420 nan 0.000 0.271 409 P C 0.261 177.540 177.300 -0.035 0.000 1.216 409 P CA 0.140 63.184 63.100 -0.094 0.000 0.771 409 P CB 1.475 33.035 31.700 -0.234 0.000 0.864 410 V N 3.426 123.334 119.914 -0.010 0.000 2.948 410 V HA 0.246 4.404 4.120 0.062 0.000 0.234 410 V C 0.620 176.754 176.094 0.067 0.000 1.205 410 V CA 0.728 63.058 62.300 0.050 0.000 1.234 410 V CB -0.099 31.780 31.823 0.094 0.000 1.020 410 V HN 0.340 nan 8.190 nan 0.000 0.491 411 L N -0.544 120.731 121.223 0.087 0.000 2.466 411 L HA 0.832 5.209 4.340 0.062 0.000 0.258 411 L C -0.952 175.987 176.870 0.115 0.000 0.973 411 L CA -0.490 54.418 54.840 0.114 0.000 0.826 411 L CB 2.210 44.372 42.059 0.172 0.000 1.372 411 L HN 0.155 nan 8.230 nan 0.000 0.409 412 A N 1.030 123.924 122.820 0.124 0.000 2.356 412 A HA 0.652 5.009 4.320 0.062 0.000 0.323 412 A C -0.755 176.921 177.584 0.153 0.000 1.119 412 A CA -0.561 51.577 52.037 0.169 0.000 0.790 412 A CB 1.182 20.331 19.000 0.249 0.000 1.273 412 A HN 0.724 nan 8.150 nan 0.000 0.452 413 E N 0.755 121.062 120.200 0.179 0.000 2.384 413 E HA 0.094 4.481 4.350 0.062 0.000 0.266 413 E C -0.601 176.013 176.600 0.024 0.000 1.012 413 E CA 0.274 56.713 56.400 0.064 0.000 0.901 413 E CB 0.538 30.294 29.700 0.093 0.000 0.967 413 E HN 0.585 nan 8.360 nan 0.000 0.435 414 N N 2.050 120.707 118.700 -0.071 0.000 2.410 414 N HA 0.203 4.981 4.740 0.062 0.000 0.287 414 N C -1.088 174.354 175.510 -0.113 0.000 1.044 414 N CA -0.627 52.389 53.050 -0.056 0.000 0.881 414 N CB 1.154 39.618 38.487 -0.038 0.000 1.405 414 N HN 0.368 nan 8.380 nan 0.000 0.490 415 R N 1.249 121.695 120.500 -0.091 0.000 2.782 415 R HA 0.400 4.778 4.340 0.062 0.000 0.258 415 R C -0.387 175.861 176.300 -0.086 0.000 1.055 415 R CA -0.999 55.033 56.100 -0.113 0.000 1.065 415 R CB 0.938 31.165 30.300 -0.123 0.000 1.172 415 R HN 0.288 nan 8.270 nan 0.000 0.510 416 K N 0.943 121.289 120.400 -0.090 0.000 2.489 416 K HA 0.058 4.416 4.320 0.062 0.000 0.278 416 K C -0.315 176.242 176.600 -0.072 0.000 1.000 416 K CA -0.091 56.152 56.287 -0.073 0.000 1.012 416 K CB 0.646 33.100 32.500 -0.076 0.000 0.903 416 K HN 0.833 nan 8.250 nan 0.000 0.485 417 S N 1.295 116.965 115.700 -0.051 0.000 2.816 417 S HA 0.404 4.911 4.470 0.062 0.000 0.253 417 S C 0.668 175.237 174.600 -0.052 0.000 1.055 417 S CA 0.011 58.184 58.200 -0.045 0.000 1.032 417 S CB 1.069 64.267 63.200 -0.004 0.000 1.270 417 S HN 0.749 nan 8.310 nan 0.000 0.587 418 S N -1.176 114.497 115.700 -0.046 0.000 2.874 418 S HA 0.368 4.875 4.470 0.062 0.000 0.271 418 S C 0.136 174.700 174.600 -0.060 0.000 1.061 418 S CA -0.445 57.721 58.200 -0.056 0.000 1.029 418 S CB -0.366 62.791 63.200 -0.071 0.000 0.925 418 S HN 0.622 nan 8.310 nan 0.000 0.459 419 K N 1.315 121.666 120.400 -0.081 0.000 2.090 419 K HA 0.345 4.702 4.320 0.062 0.000 0.249 419 K C -0.827 175.716 176.600 -0.095 0.000 0.995 419 K CA -0.143 56.044 56.287 -0.167 0.000 0.914 419 K CB 0.227 32.550 32.500 -0.296 0.000 1.057 419 K HN 0.458 nan 8.250 nan 0.000 0.462 420 H N -0.584 118.472 119.070 -0.024 0.000 2.819 420 H HA -0.145 4.448 4.556 0.062 0.000 0.315 420 H C 0.943 176.259 175.328 -0.020 0.000 1.242 420 H CA 0.544 56.580 56.048 -0.020 0.000 1.157 420 H CB -1.380 28.371 29.762 -0.019 0.000 1.451 420 H HN 0.609 nan 8.280 nan 0.000 0.430 421 S N -0.788 114.945 115.700 0.056 0.000 2.345 421 S HA -0.176 4.331 4.470 0.062 0.000 0.220 421 S C 2.304 176.920 174.600 0.027 0.000 1.031 421 S CA 1.484 59.700 58.200 0.026 0.000 0.996 421 S CB 0.029 63.229 63.200 0.000 0.000 0.882 421 S HN 0.565 nan 8.310 nan 0.000 0.445 422 S N 1.017 116.733 115.700 0.028 0.000 2.374 422 S HA -0.029 4.478 4.470 0.062 0.000 0.227 422 S C 0.669 175.280 174.600 0.019 0.000 1.037 422 S CA 0.664 58.876 58.200 0.020 0.000 1.024 422 S CB -0.522 62.690 63.200 0.020 0.000 0.861 422 S HN 0.386 nan 8.310 nan 0.000 0.456 423 L N 2.061 123.300 121.223 0.028 0.000 2.543 423 L HA 0.024 4.401 4.340 0.062 0.000 0.285 423 L C 0.445 177.320 176.870 0.008 0.000 1.236 423 L CA -0.062 54.787 54.840 0.014 0.000 0.871 423 L CB 0.031 42.094 42.059 0.006 0.000 1.121 423 L HN 0.179 nan 8.230 nan 0.000 0.501 424 D N 0.822 121.224 120.400 0.004 0.000 2.357 424 D HA 0.004 4.682 4.640 0.062 0.000 0.242 424 D C 0.965 177.265 176.300 0.000 0.000 1.153 424 D CA -0.274 53.727 54.000 0.003 0.000 0.918 424 D CB 1.152 41.955 40.800 0.005 0.000 1.181 424 D HN 0.625 nan 8.370 nan 0.000 0.435 425 c N 2.050 120.649 118.600 -0.001 0.000 2.413 425 c HA -0.139 4.469 4.570 0.062 0.000 0.276 425 c C 2.496 176.585 174.090 -0.001 0.000 1.236 425 c CA 0.916 57.242 56.329 -0.006 0.000 1.735 425 c CB -0.992 41.510 42.510 -0.012 0.000 2.031 425 c HN 0.601 nan 8.230 nan 0.000 0.474 426 V N 0.879 120.799 119.914 0.009 0.000 2.720 426 V HA -0.151 4.006 4.120 0.062 0.000 0.256 426 V C 2.144 178.249 176.094 0.018 0.000 1.082 426 V CA 1.835 64.147 62.300 0.020 0.000 1.101 426 V CB -0.609 31.233 31.823 0.031 0.000 0.693 426 V HN 0.616 nan 8.190 nan 0.000 0.479 427 L N -1.353 119.874 121.223 0.007 0.000 2.556 427 L HA 0.188 4.566 4.340 0.062 0.000 0.226 427 L C 1.459 178.317 176.870 -0.021 0.000 1.089 427 L CA 0.056 54.895 54.840 -0.001 0.000 0.864 427 L CB 0.044 42.102 42.059 -0.002 0.000 1.067 427 L HN 0.138 nan 8.230 nan 0.000 0.477 428 R N 1.607 122.092 120.500 -0.026 0.000 2.537 428 R HA 0.144 4.522 4.340 0.062 0.000 0.280 428 R C -2.192 174.069 176.300 -0.066 0.000 1.058 428 R CA -1.527 54.538 56.100 -0.058 0.000 1.057 428 R CB 0.580 30.860 30.300 -0.032 0.000 0.973 428 R HN -0.175 nan 8.270 nan 0.000 0.438 429 P HA -0.018 nan 4.420 nan 0.000 0.268 429 P C -0.749 176.524 177.300 -0.045 0.000 1.208 429 P CA 0.179 63.217 63.100 -0.103 0.000 0.777 429 P CB 0.661 32.241 31.700 -0.200 0.000 0.875 430 T N -1.678 112.874 114.554 -0.003 0.000 2.882 430 T HA 0.260 4.648 4.350 0.062 0.000 0.287 430 T C 0.817 175.510 174.700 -0.012 0.000 0.992 430 T CA -0.494 61.615 62.100 0.016 0.000 1.076 430 T CB 1.118 70.032 68.868 0.076 0.000 0.961 430 T HN 0.326 nan 8.240 nan 0.000 0.490 431 E N 1.638 121.833 120.200 -0.009 0.000 2.166 431 E HA 0.309 4.697 4.350 0.062 0.000 0.192 431 E C 1.106 177.668 176.600 -0.063 0.000 0.967 431 E CA 0.305 56.688 56.400 -0.028 0.000 0.840 431 E CB -0.101 29.587 29.700 -0.021 0.000 0.795 431 E HN 1.114 nan 8.360 nan 0.000 0.470 432 G N 1.320 110.093 108.800 -0.046 0.000 2.721 432 G HA2 -0.211 3.786 3.960 0.062 0.000 0.686 432 G HA3 -0.211 3.786 3.960 0.062 0.000 0.686 432 G C -0.661 174.194 174.900 -0.076 0.000 1.236 432 G CA -0.269 44.764 45.100 -0.112 0.000 0.786 432 G HN 0.233 nan 8.290 nan 0.000 0.616 433 Y N -0.963 119.268 120.300 -0.114 0.000 2.519 433 Y HA 0.836 5.420 4.550 0.058 0.000 0.324 433 Y C 0.541 176.353 175.900 -0.146 0.000 1.214 433 Y CA -1.902 56.116 58.100 -0.137 0.000 1.260 433 Y CB 1.138 39.513 38.460 -0.142 0.000 1.311 433 Y HN 0.539 nan 8.280 nan 0.000 0.505 434 L N 2.766 124.009 121.223 0.034 0.000 2.264 434 L HA 0.625 5.003 4.340 0.062 0.000 0.289 434 L C 0.025 176.959 176.870 0.107 0.000 1.044 434 L CA -1.100 53.703 54.840 -0.062 0.000 0.807 434 L CB 1.202 43.179 42.059 -0.137 0.000 1.192 434 L HN 0.901 nan 8.230 nan 0.000 0.425 435 A N 4.502 127.379 122.820 0.095 0.000 2.362 435 A HA 0.612 4.970 4.320 0.062 0.000 0.276 435 A C -0.090 177.611 177.584 0.195 0.000 1.153 435 A CA -0.399 51.749 52.037 0.185 0.000 0.813 435 A CB 0.608 19.688 19.000 0.133 0.000 1.081 435 A HN 0.581 nan 8.150 nan 0.000 0.507 436 V N -0.832 119.213 119.914 0.217 0.000 3.126 436 V HA 0.968 5.125 4.120 0.062 0.000 0.314 436 V C -0.038 176.205 176.094 0.248 0.000 1.138 436 V CA -0.571 61.851 62.300 0.204 0.000 1.034 436 V CB 1.615 33.530 31.823 0.154 0.000 1.075 436 V HN 1.598 nan 8.190 nan 0.000 0.442 437 A N 1.744 124.698 122.820 0.223 0.000 2.291 437 A HA 0.839 5.196 4.320 0.062 0.000 0.311 437 A C -0.685 176.940 177.584 0.068 0.000 1.224 437 A CA -0.590 51.536 52.037 0.148 0.000 0.821 437 A CB 1.130 20.362 19.000 0.387 0.000 1.172 437 A HN 1.329 nan 8.150 nan 0.000 0.494 438 V N 3.236 123.140 119.914 -0.017 0.000 2.513 438 V HA 0.706 4.864 4.120 0.062 0.000 0.299 438 V C 0.295 176.420 176.094 0.052 0.000 1.035 438 V CA -0.454 61.886 62.300 0.066 0.000 0.889 438 V CB 1.139 33.035 31.823 0.122 0.000 0.988 438 V HN 1.073 nan 8.190 nan 0.000 0.440 439 V N 1.430 121.423 119.914 0.132 0.000 3.158 439 V HA 0.782 4.940 4.120 0.062 0.000 0.311 439 V C -0.657 175.538 176.094 0.169 0.000 1.181 439 V CA -1.358 61.004 62.300 0.103 0.000 1.054 439 V CB 2.127 33.983 31.823 0.056 0.000 1.085 439 V HN 0.643 nan 8.190 nan 0.000 0.446 440 K N 1.131 121.563 120.400 0.054 0.000 2.174 440 K HA 0.379 4.736 4.320 0.062 0.000 0.275 440 K C 0.961 177.515 176.600 -0.077 0.000 1.015 440 K CA -0.140 56.099 56.287 -0.082 0.000 0.933 440 K CB 1.270 33.695 32.500 -0.126 0.000 1.025 440 K HN 0.822 nan 8.250 nan 0.000 0.463 441 K N 2.420 122.740 120.400 -0.133 0.000 2.097 441 K HA -0.140 4.218 4.320 0.062 0.000 0.206 441 K C 1.297 177.856 176.600 -0.069 0.000 1.049 441 K CA 1.566 57.806 56.287 -0.078 0.000 0.933 441 K CB -0.034 32.409 32.500 -0.095 0.000 0.717 441 K HN 0.671 nan 8.250 nan 0.000 0.442 442 A N 1.388 124.149 122.820 -0.097 0.000 2.125 442 A HA -0.119 4.238 4.320 0.062 0.000 0.219 442 A C 1.162 178.715 177.584 -0.051 0.000 1.156 442 A CA 0.875 52.868 52.037 -0.073 0.000 0.671 442 A CB -0.355 18.593 19.000 -0.088 0.000 0.794 442 A HN 0.294 nan 8.150 nan 0.000 0.459 443 N N 1.587 120.259 118.700 -0.046 0.000 3.188 443 N HA 0.114 4.891 4.740 0.062 0.000 0.279 443 N C -0.727 174.776 175.510 -0.012 0.000 1.213 443 N CA 0.019 53.053 53.050 -0.028 0.000 1.138 443 N CB -0.203 38.269 38.487 -0.025 0.000 1.417 443 N HN 0.534 nan 8.380 nan 0.000 0.526 444 E N -0.598 119.595 120.200 -0.012 0.000 2.418 444 E HA 0.225 4.612 4.350 0.062 0.000 0.261 444 E C 1.031 177.635 176.600 0.007 0.000 1.070 444 E CA 0.351 56.750 56.400 -0.002 0.000 0.931 444 E CB 0.440 30.137 29.700 -0.005 0.000 0.954 444 E HN 0.494 nan 8.360 nan 0.000 0.439 445 G N 1.385 110.194 108.800 0.016 0.000 2.175 445 G HA2 -0.284 3.713 3.960 0.062 0.000 0.265 445 G HA3 -0.284 3.713 3.960 0.062 0.000 0.265 445 G C -0.166 174.751 174.900 0.028 0.000 0.979 445 G CA 0.406 45.518 45.100 0.021 0.000 0.663 445 G HN 0.314 nan 8.290 nan 0.000 0.533 446 L N 2.403 123.646 121.223 0.032 0.000 2.257 446 L HA 0.783 5.161 4.340 0.062 0.000 0.290 446 L C 0.638 177.552 176.870 0.073 0.000 1.044 446 L CA 0.267 55.132 54.840 0.042 0.000 0.810 446 L CB 0.937 43.015 42.059 0.032 0.000 1.193 446 L HN 0.547 nan 8.230 nan 0.000 0.425 447 T N 0.697 115.307 114.554 0.092 0.000 2.831 447 T HA 0.199 4.587 4.350 0.062 0.000 0.287 447 T C 0.711 175.533 174.700 0.204 0.000 1.070 447 T CA -0.548 61.642 62.100 0.151 0.000 1.010 447 T CB 0.385 69.336 68.868 0.140 0.000 1.264 447 T HN 0.692 nan 8.240 nan 0.000 0.532 448 W N 1.179 122.539 121.300 0.101 0.000 2.342 448 W HA -0.140 4.547 4.660 0.046 0.000 0.297 448 W C 0.816 177.418 176.519 0.138 0.000 1.213 448 W CA 1.500 58.926 57.345 0.134 0.000 1.251 448 W CB -0.344 29.180 29.460 0.106 0.000 1.136 448 W HN 0.620 nan 8.180 nan 0.000 0.526 449 N N 0.315 119.121 118.700 0.176 0.000 2.521 449 N HA -0.091 4.686 4.740 0.062 0.000 0.188 449 N C 0.807 176.324 175.510 0.012 0.000 1.146 449 N CA 1.372 54.471 53.050 0.081 0.000 0.893 449 N CB -0.041 38.524 38.487 0.129 0.000 0.975 449 N HN 0.119 nan 8.380 nan 0.000 0.451 450 S N -1.199 114.499 115.700 -0.003 0.000 2.902 450 S HA 0.301 4.808 4.470 0.062 0.000 0.250 450 S C 1.037 175.610 174.600 -0.045 0.000 1.046 450 S CA -0.497 57.688 58.200 -0.026 0.000 1.069 450 S CB -0.455 62.744 63.200 -0.000 0.000 0.967 450 S HN 0.046 nan 8.310 nan 0.000 0.530 451 L N 0.332 121.519 121.223 -0.060 0.000 2.313 451 L HA 0.229 4.607 4.340 0.062 0.000 0.214 451 L C 1.267 178.018 176.870 -0.197 0.000 1.119 451 L CA 0.387 55.241 54.840 0.024 0.000 0.809 451 L CB -0.229 41.914 42.059 0.139 0.000 0.933 451 L HN 0.250 nan 8.230 nan 0.000 0.449 452 K N 0.982 121.046 120.400 -0.560 0.000 2.511 452 K HA -0.135 4.222 4.320 0.062 0.000 0.280 452 K C 0.176 176.474 176.600 -0.503 0.000 1.008 452 K CA 0.651 56.301 56.287 -1.061 0.000 1.050 452 K CB 0.094 32.129 32.500 -0.774 0.000 0.889 452 K HN 0.071 nan 8.250 nan 0.000 0.484 453 D N 1.352 121.479 120.400 -0.455 0.000 3.077 453 D HA -0.174 4.503 4.640 0.062 0.000 0.212 453 D C -0.457 175.831 176.300 -0.020 0.000 1.125 453 D CA 1.042 54.941 54.000 -0.167 0.000 0.970 453 D CB -0.416 40.297 40.800 -0.146 0.000 1.110 453 D HN 0.530 nan 8.370 nan 0.000 0.419 454 K N 0.267 120.715 120.400 0.080 0.000 2.399 454 K HA 0.459 4.816 4.320 0.062 0.000 0.247 454 K C 0.749 177.467 176.600 0.197 0.000 1.036 454 K CA -0.374 55.992 56.287 0.133 0.000 0.977 454 K CB 0.936 33.523 32.500 0.145 0.000 1.272 454 K HN -0.047 nan 8.250 nan 0.000 0.501 455 K N 1.140 121.577 120.400 0.063 0.000 2.235 455 K HA 0.253 4.610 4.320 0.062 0.000 0.266 455 K C -0.287 176.206 176.600 -0.179 0.000 0.980 455 K CA -0.412 55.869 56.287 -0.011 0.000 0.849 455 K CB 1.507 33.991 32.500 -0.026 0.000 1.098 455 K HN 0.655 nan 8.250 nan 0.000 0.445 456 S N 0.565 116.085 115.700 -0.300 0.000 2.607 456 S HA 0.562 5.069 4.470 0.062 0.000 0.303 456 S C -0.445 173.996 174.600 -0.265 0.000 1.086 456 S CA -0.829 57.075 58.200 -0.495 0.000 0.995 456 S CB 1.138 63.700 63.200 -1.064 0.000 1.084 456 S HN 0.612 nan 8.310 nan 0.000 0.507 457 c N 3.118 121.495 118.600 -0.373 0.000 2.322 457 c HA 0.631 5.239 4.570 0.062 0.000 0.324 457 c C -0.278 173.692 174.090 -0.200 0.000 1.249 457 c CA -0.625 55.585 56.329 -0.198 0.000 1.453 457 c CB -0.640 41.736 42.510 -0.223 0.000 2.145 457 c HN 0.892 nan 8.230 nan 0.000 0.466 458 H N 1.167 120.335 119.070 0.164 0.000 2.569 458 H HA 0.280 4.875 4.556 0.066 0.000 0.357 458 H C 0.992 176.395 175.328 0.126 0.000 1.153 458 H CA -0.090 56.108 56.048 0.249 0.000 1.193 458 H CB 1.947 31.930 29.762 0.368 0.000 1.602 458 H HN 0.684 nan 8.280 nan 0.000 0.523 459 T N 0.108 114.766 114.554 0.173 0.000 2.708 459 T HA 0.130 4.518 4.350 0.062 0.000 0.266 459 T C 0.858 175.490 174.700 -0.113 0.000 1.037 459 T CA 0.825 62.877 62.100 -0.081 0.000 1.146 459 T CB 0.151 68.871 68.868 -0.246 0.000 0.865 459 T HN 0.740 nan 8.240 nan 0.000 0.435 460 A N -0.556 122.282 122.820 0.031 0.000 2.569 460 A HA 0.558 4.915 4.320 0.062 0.000 0.292 460 A C -0.821 176.719 177.584 -0.073 0.000 1.032 460 A CA -0.811 51.255 52.037 0.048 0.000 0.669 460 A CB 0.668 19.762 19.000 0.158 0.000 1.290 460 A HN 0.268 nan 8.150 nan 0.000 0.422 461 V N 1.929 121.659 119.914 -0.307 0.000 2.843 461 V HA 0.338 4.496 4.120 0.062 0.000 0.305 461 V C 0.874 176.651 176.094 -0.528 0.000 1.065 461 V CA 1.840 63.603 62.300 -0.894 0.000 1.116 461 V CB 0.825 32.102 31.823 -0.909 0.000 0.968 461 V HN 1.098 nan 8.190 nan 0.000 0.487 462 D N 1.043 121.071 120.400 -0.619 0.000 2.911 462 D HA -0.150 4.528 4.640 0.062 0.000 0.199 462 D C 0.583 176.727 176.300 -0.260 0.000 1.041 462 D CA 1.234 55.085 54.000 -0.247 0.000 1.013 462 D CB -0.500 40.198 40.800 -0.170 0.000 1.093 462 D HN 0.678 nan 8.370 nan 0.000 0.431 463 R N 0.047 120.439 120.500 -0.180 0.000 2.528 463 R HA 0.485 4.862 4.340 0.062 0.000 0.271 463 R C 1.593 177.945 176.300 0.087 0.000 1.056 463 R CA 0.027 56.026 56.100 -0.168 0.000 1.117 463 R CB 0.604 30.811 30.300 -0.155 0.000 1.085 463 R HN -0.070 nan 8.270 nan 0.000 0.530 464 T N 1.185 115.822 114.554 0.139 0.000 2.569 464 T HA -0.224 4.163 4.350 0.062 0.000 0.263 464 T C 1.806 176.624 174.700 0.198 0.000 1.074 464 T CA 1.907 64.128 62.100 0.201 0.000 1.176 464 T CB -0.260 68.680 68.868 0.120 0.000 0.863 464 T HN 0.741 nan 8.240 nan 0.000 0.410 465 A N 0.987 123.979 122.820 0.287 0.000 1.968 465 A HA 0.249 4.606 4.320 0.062 0.000 0.217 465 A C 2.509 180.275 177.584 0.303 0.000 1.169 465 A CA 1.590 53.816 52.037 0.315 0.000 0.638 465 A CB -1.037 18.255 19.000 0.487 0.000 0.812 465 A HN 0.540 nan 8.150 nan 0.000 0.446 466 G N -3.024 105.944 108.800 0.280 0.000 2.623 466 G HA2 0.047 4.045 3.960 0.062 0.000 0.214 466 G HA3 0.047 4.045 3.960 0.062 0.000 0.214 466 G C 1.135 176.312 174.900 0.460 0.000 1.138 466 G CA 0.830 46.139 45.100 0.348 0.000 0.794 466 G HN 0.609 nan 8.290 nan 0.000 0.535 467 W N -0.340 121.000 121.300 0.066 0.000 5.240 467 W HA 0.051 4.750 4.660 0.066 0.000 0.175 467 W C 1.351 177.811 176.519 -0.097 0.000 1.922 467 W CA 0.195 57.518 57.345 -0.036 0.000 2.107 467 W CB -0.369 29.032 29.460 -0.098 0.000 0.882 467 W HN 0.040 nan 8.180 nan 0.000 1.029 468 N N 1.802 120.587 118.700 0.142 0.000 2.037 468 N HA -0.214 4.563 4.740 0.062 0.000 0.196 468 N C 1.526 177.001 175.510 -0.059 0.000 1.034 468 N CA 2.512 55.575 53.050 0.023 0.000 0.861 468 N CB -0.826 37.749 38.487 0.147 0.000 1.039 468 N HN 0.099 nan 8.380 nan 0.000 0.427 469 I N 1.534 122.114 120.570 0.017 0.000 2.110 469 I HA -0.139 4.069 4.170 0.062 0.000 0.236 469 I C -0.578 175.483 176.117 -0.093 0.000 1.068 469 I CA 1.284 62.580 61.300 -0.006 0.000 1.333 469 I CB -2.461 35.558 38.000 0.031 0.000 1.054 469 I HN 0.111 nan 8.210 nan 0.000 0.402 470 P HA -0.164 nan 4.420 nan 0.000 0.215 470 P C 1.851 178.958 177.300 -0.322 0.000 1.153 470 P CA 1.629 64.585 63.100 -0.241 0.000 0.853 470 P CB -0.114 31.124 31.700 -0.770 0.000 0.788 471 M N -0.818 118.460 119.600 -0.537 0.000 2.319 471 M HA 0.040 4.557 4.480 0.062 0.000 0.265 471 M C 2.389 178.440 176.300 -0.415 0.000 1.068 471 M CA 1.484 56.393 55.300 -0.652 0.000 1.118 471 M CB -2.062 29.767 32.600 -1.286 0.000 1.395 471 M HN -0.000 nan 8.290 nan 0.000 0.435 472 G N 0.081 108.699 108.800 -0.302 0.000 2.403 472 G HA2 -0.096 3.901 3.960 0.062 0.000 0.216 472 G HA3 -0.096 3.901 3.960 0.062 0.000 0.216 472 G C 1.702 176.533 174.900 -0.114 0.000 1.154 472 G CA 0.220 45.214 45.100 -0.176 0.000 0.784 472 G HN 0.370 nan 8.290 nan 0.000 0.538 473 L N -0.099 121.074 121.223 -0.083 0.000 2.056 473 L HA 0.073 4.450 4.340 0.062 0.000 0.207 473 L C 2.786 179.658 176.870 0.003 0.000 1.078 473 L CA 0.585 55.428 54.840 0.004 0.000 0.749 473 L CB -0.247 41.867 42.059 0.092 0.000 0.901 473 L HN 0.179 nan 8.230 nan 0.000 0.433 474 I N -1.140 119.356 120.570 -0.124 0.000 2.315 474 I HA -0.239 3.968 4.170 0.062 0.000 0.248 474 I C 2.386 178.332 176.117 -0.286 0.000 1.117 474 I CA 0.819 61.907 61.300 -0.354 0.000 1.404 474 I CB -0.071 37.470 38.000 -0.766 0.000 1.071 474 I HN -0.014 nan 8.210 nan 0.000 0.419 475 V N 0.710 120.509 119.914 -0.192 0.000 2.358 475 V HA -0.290 3.867 4.120 0.062 0.000 0.246 475 V C 2.178 178.236 176.094 -0.061 0.000 1.047 475 V CA 1.911 64.155 62.300 -0.093 0.000 1.035 475 V CB -0.800 31.008 31.823 -0.025 0.000 0.658 475 V HN 0.476 nan 8.190 nan 0.000 0.452 476 N N -0.207 118.461 118.700 -0.054 0.000 2.018 476 N HA -0.274 4.503 4.740 0.062 0.000 0.196 476 N C 1.949 177.451 175.510 -0.014 0.000 1.043 476 N CA 2.068 55.102 53.050 -0.027 0.000 0.856 476 N CB -0.091 38.383 38.487 -0.022 0.000 1.042 476 N HN 0.567 nan 8.380 nan 0.000 0.423 477 Q N -0.648 119.148 119.800 -0.007 0.000 2.167 477 Q HA -0.046 4.332 4.340 0.062 0.000 0.202 477 Q C 1.617 177.619 176.000 0.002 0.000 0.970 477 Q CA 1.186 57.000 55.803 0.018 0.000 0.855 477 Q CB 0.124 28.905 28.738 0.071 0.000 0.911 477 Q HN 0.299 nan 8.270 nan 0.000 0.438 478 T N -1.269 113.265 114.554 -0.034 0.000 3.054 478 T HA 0.088 4.476 4.350 0.062 0.000 0.259 478 T C 0.963 175.659 174.700 -0.007 0.000 1.092 478 T CA 0.725 62.816 62.100 -0.016 0.000 1.121 478 T CB 0.080 68.923 68.868 -0.042 0.000 0.912 478 T HN 0.569 nan 8.240 nan 0.000 0.489 479 G N 1.687 110.479 108.800 -0.013 0.000 2.249 479 G HA2 -0.207 3.790 3.960 0.062 0.000 0.273 479 G HA3 -0.207 3.790 3.960 0.062 0.000 0.273 479 G C 0.136 175.032 174.900 -0.008 0.000 1.036 479 G CA 0.577 45.672 45.100 -0.007 0.000 0.824 479 G HN 0.742 nan 8.290 nan 0.000 0.504 480 S N -1.987 113.705 115.700 -0.013 0.000 2.603 480 S HA 0.394 4.901 4.470 0.062 0.000 0.274 480 S C 0.934 175.521 174.600 -0.022 0.000 1.168 480 S CA 0.162 58.352 58.200 -0.017 0.000 0.963 480 S CB 0.667 63.859 63.200 -0.014 0.000 1.078 480 S HN 0.683 nan 8.310 nan 0.000 0.477 481 c N 4.029 122.611 118.600 -0.030 0.000 2.503 481 c HA 0.275 4.882 4.570 0.062 0.000 0.285 481 c C 1.785 175.736 174.090 -0.231 0.000 1.473 481 c CA 0.687 56.989 56.329 -0.045 0.000 1.708 481 c CB -2.176 40.311 42.510 -0.037 0.000 1.638 481 c HN 0.820 nan 8.230 nan 0.000 0.585 482 A N 0.638 123.345 122.820 -0.189 0.000 3.168 482 A HA 0.426 4.784 4.320 0.062 0.000 0.260 482 A C 0.907 178.371 177.584 -0.200 0.000 1.598 482 A CA -0.480 51.397 52.037 -0.267 0.000 1.285 482 A CB -0.911 18.014 19.000 -0.126 0.000 1.149 482 A HN 0.693 nan 8.150 nan 0.000 0.630 483 F N 0.175 120.122 119.950 -0.005 0.000 2.604 483 F HA -0.060 4.504 4.527 0.062 0.000 0.298 483 F C 1.489 177.332 175.800 0.072 0.000 1.131 483 F CA 0.593 58.565 58.000 -0.046 0.000 1.457 483 F CB -0.204 38.701 39.000 -0.159 0.000 1.095 483 F HN 0.483 nan 8.300 nan 0.000 0.574 484 D N 0.682 121.097 120.400 0.026 0.000 2.349 484 D HA -0.101 4.576 4.640 0.062 0.000 0.224 484 D C 1.058 177.440 176.300 0.136 0.000 1.029 484 D CA 0.552 54.660 54.000 0.180 0.000 0.879 484 D CB -0.239 40.581 40.800 0.032 0.000 0.906 484 D HN 0.556 nan 8.370 nan 0.000 0.528 485 E N -1.284 118.971 120.200 0.091 0.000 2.539 485 E HA 0.106 4.493 4.350 0.062 0.000 0.215 485 E C 0.953 177.592 176.600 0.064 0.000 0.965 485 E CA -0.410 56.029 56.400 0.065 0.000 1.019 485 E CB 0.156 29.863 29.700 0.011 0.000 1.059 485 E HN 0.053 nan 8.360 nan 0.000 0.496 486 F N 0.862 120.761 119.950 -0.085 0.000 2.051 486 F HA -0.057 4.504 4.527 0.056 0.000 0.296 486 F C 0.448 176.084 175.800 -0.274 0.000 1.122 486 F CA 1.205 59.053 58.000 -0.254 0.000 1.201 486 F CB 0.166 38.895 39.000 -0.452 0.000 0.978 486 F HN -0.181 nan 8.300 nan 0.000 0.472 487 F N 0.186 120.242 119.950 0.176 0.000 2.375 487 F HA 0.205 4.765 4.527 0.055 0.000 0.333 487 F C 1.727 177.555 175.800 0.046 0.000 1.104 487 F CA -0.142 57.908 58.000 0.083 0.000 1.149 487 F CB 0.870 40.017 39.000 0.244 0.000 1.190 487 F HN -0.075 nan 8.300 nan 0.000 0.533 488 S N 0.664 116.483 115.700 0.199 0.000 2.371 488 S HA 0.015 4.522 4.470 0.062 0.000 0.224 488 S C 0.245 174.928 174.600 0.138 0.000 1.029 488 S CA 0.593 58.860 58.200 0.112 0.000 0.978 488 S CB -0.187 63.048 63.200 0.058 0.000 0.833 488 S HN 0.733 nan 8.310 nan 0.000 0.466 489 Q N -0.538 119.361 119.800 0.165 0.000 2.435 489 Q HA 0.728 5.106 4.340 0.062 0.000 0.282 489 Q C -1.578 174.512 176.000 0.151 0.000 1.020 489 Q CA -0.586 55.301 55.803 0.141 0.000 0.820 489 Q CB 2.601 31.390 28.738 0.085 0.000 1.436 489 Q HN 0.332 nan 8.270 nan 0.000 0.395 490 S N -0.179 115.616 115.700 0.158 0.000 2.688 490 S HA 0.597 5.105 4.470 0.062 0.000 0.275 490 S C -1.715 172.983 174.600 0.163 0.000 1.175 490 S CA -0.683 57.617 58.200 0.168 0.000 0.818 490 S CB 1.637 65.019 63.200 0.303 0.000 1.157 490 S HN 0.710 nan 8.310 nan 0.000 0.482 491 c N 1.983 120.699 118.600 0.193 0.000 2.455 491 c HA 0.829 5.436 4.570 0.062 0.000 0.321 491 c C -0.388 173.861 174.090 0.266 0.000 1.102 491 c CA -0.122 56.320 56.329 0.188 0.000 1.413 491 c CB -1.001 41.599 42.510 0.151 0.000 1.952 491 c HN 0.944 nan 8.230 nan 0.000 0.428 492 A N 7.511 130.460 122.820 0.215 0.000 2.709 492 A HA 0.661 5.018 4.320 0.062 0.000 0.332 492 A C -2.778 174.845 177.584 0.066 0.000 1.241 492 A CA -1.127 51.007 52.037 0.162 0.000 0.782 492 A CB 0.228 19.268 19.000 0.067 0.000 1.109 492 A HN 0.684 nan 8.150 nan 0.000 0.472 493 P HA 0.188 nan 4.420 nan 0.000 0.259 493 P C 1.207 178.538 177.300 0.053 0.000 1.163 493 P CA 2.400 65.585 63.100 0.142 0.000 0.760 493 P CB 0.627 32.524 31.700 0.328 0.000 0.762 494 G N 1.511 110.323 108.800 0.021 0.000 2.201 494 G HA2 -0.066 3.931 3.960 0.062 0.000 0.212 494 G HA3 -0.066 3.931 3.960 0.062 0.000 0.212 494 G C 0.362 175.223 174.900 -0.065 0.000 0.994 494 G CA -0.027 45.059 45.100 -0.024 0.000 0.644 494 G HN 0.829 nan 8.290 nan 0.000 0.508 495 A N -0.076 122.707 122.820 -0.062 0.000 2.242 495 A HA 0.627 4.984 4.320 0.062 0.000 0.304 495 A C 0.228 177.819 177.584 0.012 0.000 1.100 495 A CA 0.387 52.401 52.037 -0.039 0.000 0.860 495 A CB 0.427 19.415 19.000 -0.021 0.000 1.168 495 A HN 0.429 nan 8.150 nan 0.000 0.503 496 D N 0.070 120.489 120.400 0.032 0.000 2.434 496 D HA 0.145 4.823 4.640 0.062 0.000 0.252 496 D C -1.650 174.675 176.300 0.042 0.000 1.185 496 D CA -1.372 52.650 54.000 0.036 0.000 0.886 496 D CB 0.839 41.665 40.800 0.042 0.000 1.148 496 D HN 0.056 nan 8.370 nan 0.000 0.483 497 P HA -0.145 nan 4.420 nan 0.000 0.218 497 P C 0.593 177.918 177.300 0.043 0.000 1.146 497 P CA 1.458 64.581 63.100 0.039 0.000 0.813 497 P CB 0.236 31.953 31.700 0.028 0.000 0.778 498 K N -0.678 119.745 120.400 0.039 0.000 2.418 498 K HA 0.051 4.408 4.320 0.062 0.000 0.195 498 K C 1.094 177.722 176.600 0.047 0.000 1.035 498 K CA 0.217 56.527 56.287 0.038 0.000 1.003 498 K CB -0.138 32.380 32.500 0.031 0.000 0.793 498 K HN 0.233 nan 8.250 nan 0.000 0.494 499 S N 0.613 116.347 115.700 0.057 0.000 2.645 499 S HA 0.107 4.615 4.470 0.062 0.000 0.266 499 S C 1.060 175.712 174.600 0.087 0.000 1.258 499 S CA -0.812 57.431 58.200 0.071 0.000 0.990 499 S CB 1.228 64.478 63.200 0.084 0.000 0.967 499 S HN 0.296 nan 8.310 nan 0.000 0.556 500 R N 0.257 120.817 120.500 0.099 0.000 2.285 500 R HA 0.114 4.492 4.340 0.062 0.000 0.213 500 R C 1.558 177.948 176.300 0.150 0.000 1.068 500 R CA 0.801 56.969 56.100 0.114 0.000 1.004 500 R CB -0.882 29.487 30.300 0.114 0.000 0.873 500 R HN 0.611 nan 8.270 nan 0.000 0.467 501 L N -0.019 121.305 121.223 0.168 0.000 2.465 501 L HA -0.054 4.324 4.340 0.062 0.000 0.224 501 L C 1.236 178.201 176.870 0.158 0.000 1.145 501 L CA 0.435 55.396 54.840 0.201 0.000 0.834 501 L CB 0.081 42.273 42.059 0.221 0.000 0.944 501 L HN 0.378 nan 8.230 nan 0.000 0.451 502 c N -1.728 116.947 118.600 0.124 0.000 3.336 502 c HA 0.314 4.922 4.570 0.062 0.000 0.291 502 c C 2.621 176.772 174.090 0.102 0.000 1.363 502 c CA -0.146 56.248 56.329 0.108 0.000 1.737 502 c CB -0.109 42.451 42.510 0.083 0.000 2.274 502 c HN 0.530 nan 8.230 nan 0.000 0.663 503 A N 0.800 123.679 122.820 0.098 0.000 1.986 503 A HA -0.136 4.222 4.320 0.062 0.000 0.220 503 A C 1.705 179.340 177.584 0.085 0.000 1.171 503 A CA 1.736 53.823 52.037 0.083 0.000 0.640 503 A CB -0.304 18.742 19.000 0.077 0.000 0.811 503 A HN 0.447 nan 8.150 nan 0.000 0.451 504 L N -0.665 120.614 121.223 0.093 0.000 2.509 504 L HA 0.103 4.481 4.340 0.062 0.000 0.222 504 L C 0.890 177.861 176.870 0.168 0.000 1.123 504 L CA -0.070 54.821 54.840 0.084 0.000 0.856 504 L CB -0.972 41.100 42.059 0.021 0.000 0.985 504 L HN 0.344 nan 8.230 nan 0.000 0.456 505 c N -0.368 118.343 118.600 0.186 0.000 2.676 505 c HA 0.385 4.992 4.570 0.062 0.000 0.416 505 c C 1.743 175.940 174.090 0.178 0.000 1.299 505 c CA 0.047 56.525 56.329 0.249 0.000 2.048 505 c CB 0.478 43.090 42.510 0.170 0.000 2.713 505 c HN 0.546 nan 8.230 nan 0.000 0.624 506 A N 1.810 124.691 122.820 0.102 0.000 2.382 506 A HA 0.574 4.932 4.320 0.062 0.000 0.228 506 A C 1.115 178.666 177.584 -0.055 0.000 1.217 506 A CA 0.913 52.944 52.037 -0.010 0.000 0.923 506 A CB -0.696 18.233 19.000 -0.118 0.000 0.979 506 A HN 2.036 nan 8.150 nan 0.000 0.515 507 G N 0.902 109.672 108.800 -0.049 0.000 2.645 507 G HA2 -0.125 3.873 3.960 0.062 0.000 0.239 507 G HA3 -0.125 3.873 3.960 0.062 0.000 0.239 507 G C -0.309 174.545 174.900 -0.076 0.000 1.331 507 G CA 0.132 45.204 45.100 -0.045 0.000 0.890 507 G HN 1.011 nan 8.290 nan 0.000 0.572 508 D N -0.472 119.895 120.400 -0.054 0.000 2.506 508 D HA 0.431 5.108 4.640 0.062 0.000 0.272 508 D C 1.383 177.653 176.300 -0.050 0.000 1.214 508 D CA 0.336 54.303 54.000 -0.054 0.000 1.067 508 D CB 0.042 40.820 40.800 -0.036 0.000 1.117 508 D HN 0.588 nan 8.370 nan 0.000 0.578 509 D N -1.527 118.850 120.400 -0.038 0.000 2.389 509 D HA -0.219 4.458 4.640 0.062 0.000 0.221 509 D C 1.117 177.405 176.300 -0.020 0.000 0.974 509 D CA 1.143 55.127 54.000 -0.028 0.000 0.923 509 D CB -0.300 40.491 40.800 -0.014 0.000 0.892 509 D HN 0.463 nan 8.370 nan 0.000 0.518 510 Q N -1.098 118.690 119.800 -0.019 0.000 2.281 510 Q HA 0.237 4.614 4.340 0.062 0.000 0.215 510 Q C 1.033 177.026 176.000 -0.013 0.000 0.867 510 Q CA 0.458 56.253 55.803 -0.013 0.000 0.940 510 Q CB 0.943 29.675 28.738 -0.010 0.000 1.111 510 Q HN 0.505 nan 8.270 nan 0.000 0.513 511 G N 1.152 109.941 108.800 -0.019 0.000 2.176 511 G HA2 -0.246 3.751 3.960 0.062 0.000 0.253 511 G HA3 -0.246 3.751 3.960 0.062 0.000 0.253 511 G C 0.104 174.997 174.900 -0.012 0.000 0.979 511 G CA 0.015 45.107 45.100 -0.015 0.000 0.641 511 G HN 0.217 nan 8.290 nan 0.000 0.530 512 L N 0.058 121.271 121.223 -0.015 0.000 2.439 512 L HA 0.536 4.914 4.340 0.062 0.000 0.259 512 L C 0.880 177.739 176.870 -0.018 0.000 1.129 512 L CA -0.212 54.620 54.840 -0.014 0.000 0.803 512 L CB 0.529 42.580 42.059 -0.014 0.000 1.161 512 L HN 0.079 nan 8.230 nan 0.000 0.462 513 D N 0.480 120.871 120.400 -0.016 0.000 2.772 513 D HA -0.185 4.492 4.640 0.062 0.000 0.233 513 D C 0.129 176.422 176.300 -0.013 0.000 1.143 513 D CA 0.910 54.898 54.000 -0.020 0.000 0.700 513 D CB -0.669 40.111 40.800 -0.034 0.000 1.076 513 D HN 0.454 nan 8.370 nan 0.000 0.430 514 K N -0.275 120.125 120.400 -0.001 0.000 2.436 514 K HA 0.176 4.533 4.320 0.062 0.000 0.282 514 K C 0.905 177.521 176.600 0.028 0.000 1.044 514 K CA 0.479 56.775 56.287 0.016 0.000 1.028 514 K CB 0.302 32.816 32.500 0.023 0.000 0.919 514 K HN 0.430 nan 8.250 nan 0.000 0.474 515 c N 2.576 121.205 118.600 0.048 0.000 4.617 515 c HA -0.173 4.434 4.570 0.062 0.000 0.260 515 c C 0.437 174.553 174.090 0.044 0.000 1.288 515 c CA 0.314 56.682 56.329 0.065 0.000 1.668 515 c CB -2.609 39.937 42.510 0.060 0.000 1.518 515 c HN 0.692 nan 8.230 nan 0.000 0.708 516 V N -0.574 119.345 119.914 0.008 0.000 2.715 516 V HA 0.490 4.647 4.120 0.062 0.000 0.299 516 V C -1.199 174.859 176.094 -0.061 0.000 1.054 516 V CA -0.689 61.591 62.300 -0.033 0.000 1.077 516 V CB 0.687 32.468 31.823 -0.070 0.000 0.972 516 V HN 0.374 nan 8.190 nan 0.000 0.484 517 P HA 0.271 nan 4.420 nan 0.000 0.214 517 P C -1.026 175.878 177.300 -0.660 0.000 1.826 517 P CA 0.122 63.152 63.100 -0.118 0.000 0.977 517 P CB -0.537 31.227 31.700 0.106 0.000 1.930 518 N N -1.546 116.557 118.700 -0.995 0.000 2.823 518 N HA 0.080 4.858 4.740 0.062 0.000 0.251 518 N C 0.550 175.598 175.510 -0.770 0.000 1.392 518 N CA -0.769 51.694 53.050 -0.978 0.000 0.864 518 N CB 0.140 38.390 38.487 -0.396 0.000 1.481 518 N HN -0.190 nan 8.380 nan 0.000 0.508 519 S N -0.594 114.890 115.700 -0.359 0.000 2.571 519 S HA -0.142 4.365 4.470 0.062 0.000 0.245 519 S C 0.999 175.586 174.600 -0.021 0.000 0.976 519 S CA 0.598 58.791 58.200 -0.012 0.000 0.954 519 S CB -0.498 62.762 63.200 0.100 0.000 0.756 519 S HN 0.602 nan 8.310 nan 0.000 0.535 520 K N 0.774 121.124 120.400 -0.084 0.000 2.211 520 K HA 0.004 4.362 4.320 0.062 0.000 0.203 520 K C 0.788 177.360 176.600 -0.047 0.000 1.050 520 K CA 0.930 57.185 56.287 -0.054 0.000 0.945 520 K CB -0.083 32.379 32.500 -0.064 0.000 0.732 520 K HN 0.481 nan 8.250 nan 0.000 0.451 521 E N 2.067 122.242 120.200 -0.042 0.000 2.257 521 E HA -0.040 4.347 4.350 0.062 0.000 0.278 521 E C 0.663 177.260 176.600 -0.006 0.000 1.049 521 E CA 0.213 56.609 56.400 -0.008 0.000 0.876 521 E CB 1.176 30.912 29.700 0.060 0.000 1.035 521 E HN -0.029 nan 8.360 nan 0.000 0.419 522 K N 3.648 123.958 120.400 -0.149 0.000 2.074 522 K HA -0.204 4.153 4.320 0.062 0.000 0.209 522 K C 0.119 176.548 176.600 -0.285 0.000 1.048 522 K CA 1.426 57.523 56.287 -0.317 0.000 0.926 522 K CB -0.099 32.019 32.500 -0.636 0.000 0.713 522 K HN 0.607 nan 8.250 nan 0.000 0.444 523 Y N -0.475 119.831 120.300 0.011 0.000 2.746 523 Y HA 0.146 4.735 4.550 0.065 0.000 0.312 523 Y C -0.338 175.601 175.900 0.065 0.000 1.117 523 Y CA -1.066 57.028 58.100 -0.010 0.000 1.324 523 Y CB -0.658 37.786 38.460 -0.027 0.000 1.173 523 Y HN 0.054 nan 8.280 nan 0.000 0.529 524 Y N 0.788 121.149 120.300 0.102 0.000 2.301 524 Y HA 0.558 5.148 4.550 0.066 0.000 0.325 524 Y C 0.985 176.939 175.900 0.090 0.000 1.203 524 Y CA 0.254 58.407 58.100 0.089 0.000 1.255 524 Y CB 0.551 39.045 38.460 0.057 0.000 1.232 524 Y HN 0.430 nan 8.280 nan 0.000 0.501 525 G N 3.467 111.656 108.800 -1.018 0.000 2.752 525 G HA2 -0.364 3.633 3.960 0.062 0.000 0.234 525 G HA3 -0.364 3.633 3.960 0.062 0.000 0.234 525 G C -0.077 174.682 174.900 -0.235 0.000 1.367 525 G CA 0.263 44.919 45.100 -0.741 0.000 0.879 525 G HN 0.798 nan 8.290 nan 0.000 0.563 526 Y N 0.248 120.511 120.300 -0.063 0.000 2.081 526 Y HA -0.142 4.445 4.550 0.061 0.000 0.280 526 Y C 3.494 179.442 175.900 0.079 0.000 1.163 526 Y CA 2.686 60.790 58.100 0.007 0.000 1.135 526 Y CB -1.155 37.291 38.460 -0.023 0.000 0.970 526 Y HN 0.592 nan 8.280 nan 0.000 0.498 527 T N -0.612 114.118 114.554 0.292 0.000 2.746 527 T HA -0.143 4.244 4.350 0.062 0.000 0.267 527 T C 2.244 177.055 174.700 0.185 0.000 1.039 527 T CA 1.386 63.676 62.100 0.316 0.000 1.142 527 T CB -0.980 68.092 68.868 0.341 0.000 0.866 527 T HN 0.588 nan 8.240 nan 0.000 0.444 528 G N 1.149 110.021 108.800 0.119 0.000 2.421 528 G HA2 -0.037 3.960 3.960 0.062 0.000 0.216 528 G HA3 -0.037 3.960 3.960 0.062 0.000 0.216 528 G C 1.853 176.809 174.900 0.093 0.000 1.171 528 G CA 0.855 46.009 45.100 0.091 0.000 0.775 528 G HN 0.570 nan 8.290 nan 0.000 0.543 529 A N 0.195 123.063 122.820 0.081 0.000 1.933 529 A HA 0.053 4.410 4.320 0.062 0.000 0.218 529 A C 2.178 179.770 177.584 0.013 0.000 1.175 529 A CA 1.589 53.648 52.037 0.036 0.000 0.628 529 A CB -0.529 18.513 19.000 0.071 0.000 0.814 529 A HN 0.377 nan 8.150 nan 0.000 0.444 530 F N 0.394 120.311 119.950 -0.055 0.000 2.259 530 F HA -0.039 4.519 4.527 0.053 0.000 0.298 530 F C 2.272 177.999 175.800 -0.122 0.000 1.088 530 F CA 1.501 59.462 58.000 -0.065 0.000 1.358 530 F CB -0.246 38.769 39.000 0.025 0.000 1.040 530 F HN 0.212 nan 8.300 nan 0.000 0.505 531 R N -0.590 119.690 120.500 -0.367 0.000 2.115 531 R HA -0.190 4.187 4.340 0.062 0.000 0.230 531 R C 2.567 178.602 176.300 -0.442 0.000 1.111 531 R CA 1.473 57.118 56.100 -0.757 0.000 0.976 531 R CB -1.096 28.502 30.300 -1.170 0.000 0.870 531 R HN 0.509 nan 8.270 nan 0.000 0.445 532 c N 0.496 118.815 118.600 -0.469 0.000 2.422 532 c HA -0.059 4.548 4.570 0.062 0.000 0.279 532 c C 2.446 176.253 174.090 -0.472 0.000 1.305 532 c CA 0.748 56.598 56.329 -0.798 0.000 1.757 532 c CB -0.965 41.080 42.510 -0.774 0.000 1.962 532 c HN 0.641 nan 8.230 nan 0.000 0.499 533 L N 1.810 122.813 121.223 -0.367 0.000 2.127 533 L HA 0.302 4.679 4.340 0.062 0.000 0.203 533 L C 2.626 179.376 176.870 -0.200 0.000 1.080 533 L CA 2.236 56.919 54.840 -0.263 0.000 0.768 533 L CB -0.966 40.953 42.059 -0.232 0.000 0.924 533 L HN 0.255 nan 8.230 nan 0.000 0.444 534 A N -0.599 122.044 122.820 -0.295 0.000 1.978 534 A HA -0.197 4.160 4.320 0.062 0.000 0.220 534 A C 1.998 179.575 177.584 -0.013 0.000 1.170 534 A CA 1.881 53.863 52.037 -0.091 0.000 0.636 534 A CB -0.581 18.386 19.000 -0.054 0.000 0.810 534 A HN 0.659 nan 8.150 nan 0.000 0.448 535 E N -0.426 119.730 120.200 -0.073 0.000 2.463 535 E HA 0.057 4.444 4.350 0.062 0.000 0.193 535 E C -0.628 175.937 176.600 -0.058 0.000 1.041 535 E CA 0.107 56.492 56.400 -0.026 0.000 0.879 535 E CB 0.137 29.837 29.700 0.001 0.000 0.997 535 E HN 0.453 nan 8.360 nan 0.000 0.478 536 D N -0.107 120.239 120.400 -0.090 0.000 2.870 536 D HA -0.166 4.512 4.640 0.062 0.000 0.228 536 D C 0.931 177.170 176.300 -0.101 0.000 1.147 536 D CA 0.370 54.318 54.000 -0.087 0.000 0.757 536 D CB -1.333 39.434 40.800 -0.054 0.000 1.091 536 D HN 0.156 nan 8.370 nan 0.000 0.429 537 V N -0.577 119.239 119.914 -0.163 0.000 2.535 537 V HA 0.074 4.231 4.120 0.062 0.000 0.246 537 V C 1.738 177.732 176.094 -0.167 0.000 1.045 537 V CA 1.897 64.094 62.300 -0.172 0.000 1.058 537 V CB 0.374 32.010 31.823 -0.312 0.000 0.689 537 V HN 0.372 nan 8.190 nan 0.000 0.461 538 G N -1.486 107.189 108.800 -0.209 0.000 2.489 538 G HA2 0.381 4.378 3.960 0.062 0.000 0.327 538 G HA3 0.381 4.378 3.960 0.062 0.000 0.327 538 G C -0.233 174.577 174.900 -0.150 0.000 1.189 538 G CA -0.190 44.800 45.100 -0.183 0.000 0.962 538 G HN 0.090 nan 8.290 nan 0.000 0.486 539 D N -1.232 119.087 120.400 -0.135 0.000 2.301 539 D HA 0.053 4.731 4.640 0.062 0.000 0.206 539 D C 0.508 176.731 176.300 -0.129 0.000 0.979 539 D CA 0.794 54.735 54.000 -0.099 0.000 0.874 539 D CB 1.261 42.029 40.800 -0.053 0.000 0.968 539 D HN 0.130 nan 8.370 nan 0.000 0.510 540 V N -0.143 119.630 119.914 -0.234 0.000 2.971 540 V HA 0.696 4.853 4.120 0.062 0.000 0.309 540 V C -1.780 173.996 176.094 -0.529 0.000 1.130 540 V CA -0.748 61.339 62.300 -0.356 0.000 0.964 540 V CB 2.104 33.675 31.823 -0.420 0.000 1.029 540 V HN 0.042 nan 8.190 nan 0.000 0.427 541 A N 5.101 127.616 122.820 -0.509 0.000 2.356 541 A HA 0.878 5.235 4.320 0.062 0.000 0.310 541 A C -1.436 175.856 177.584 -0.486 0.000 1.075 541 A CA -0.374 51.416 52.037 -0.412 0.000 0.746 541 A CB 1.123 20.058 19.000 -0.109 0.000 1.221 541 A HN 0.737 nan 8.150 nan 0.000 0.443 542 F N 2.752 122.675 119.950 -0.045 0.000 2.308 542 F HA 0.498 5.061 4.527 0.060 0.000 0.370 542 F C 0.584 176.460 175.800 0.127 0.000 1.100 542 F CA -0.308 57.724 58.000 0.054 0.000 1.108 542 F CB 1.403 40.421 39.000 0.030 0.000 1.293 542 F HN 0.538 nan 8.300 nan 0.000 0.478 543 V N -0.081 120.000 119.914 0.279 0.000 3.084 543 V HA 0.684 4.842 4.120 0.062 0.000 0.311 543 V C -0.754 175.493 176.094 0.255 0.000 1.311 543 V CA -1.520 60.966 62.300 0.310 0.000 1.062 543 V CB 1.923 33.881 31.823 0.224 0.000 1.113 543 V HN 0.492 nan 8.190 nan 0.000 0.468 544 K N -0.144 120.340 120.400 0.140 0.000 2.106 544 K HA 0.460 4.817 4.320 0.062 0.000 0.246 544 K C 0.743 177.319 176.600 -0.041 0.000 0.987 544 K CA 0.028 56.340 56.287 0.043 0.000 0.904 544 K CB 1.023 33.407 32.500 -0.192 0.000 1.071 544 K HN 0.685 nan 8.250 nan 0.000 0.453 545 N N 1.180 119.886 118.700 0.010 0.000 2.061 545 N HA -0.257 4.521 4.740 0.062 0.000 0.193 545 N C 0.560 176.100 175.510 0.049 0.000 1.030 545 N CA 2.459 55.537 53.050 0.047 0.000 0.856 545 N CB -0.270 38.241 38.487 0.040 0.000 1.023 545 N HN 0.741 nan 8.380 nan 0.000 0.424 546 D N -1.320 119.023 120.400 -0.094 0.000 2.149 546 D HA -0.131 4.546 4.640 0.062 0.000 0.198 546 D C 1.698 177.920 176.300 -0.129 0.000 0.990 546 D CA 1.793 55.720 54.000 -0.123 0.000 0.839 546 D CB -0.514 40.137 40.800 -0.247 0.000 0.948 546 D HN 0.326 nan 8.370 nan 0.000 0.460 547 T N 0.108 114.505 114.554 -0.261 0.000 2.737 547 T HA -0.153 4.235 4.350 0.062 0.000 0.269 547 T C 2.159 176.533 174.700 -0.542 0.000 1.040 547 T CA 0.825 62.726 62.100 -0.332 0.000 1.142 547 T CB -0.427 68.258 68.868 -0.305 0.000 0.861 547 T HN 0.022 nan 8.240 nan 0.000 0.456 548 V N -0.262 119.313 119.914 -0.565 0.000 2.295 548 V HA -0.158 4.000 4.120 0.062 0.000 0.246 548 V C 2.147 177.947 176.094 -0.490 0.000 1.049 548 V CA 1.427 63.247 62.300 -0.800 0.000 1.024 548 V CB -0.751 30.765 31.823 -0.512 0.000 0.648 548 V HN 0.581 nan 8.190 nan 0.000 0.447 549 W N 0.382 121.510 121.300 -0.287 0.000 2.388 549 W HA -0.048 4.642 4.660 0.049 0.000 0.294 549 W C 2.467 178.891 176.519 -0.158 0.000 1.212 549 W CA 1.054 58.294 57.345 -0.173 0.000 1.271 549 W CB -0.405 28.973 29.460 -0.136 0.000 1.126 549 W HN 0.233 nan 8.180 nan 0.000 0.535 550 E N -0.331 119.884 120.200 0.025 0.000 2.347 550 E HA -0.100 4.287 4.350 0.062 0.000 0.196 550 E C 1.050 177.618 176.600 -0.052 0.000 1.008 550 E CA 0.685 57.074 56.400 -0.018 0.000 0.852 550 E CB -0.175 29.498 29.700 -0.046 0.000 0.783 550 E HN 0.268 nan 8.360 nan 0.000 0.505 551 N N 0.503 119.143 118.700 -0.100 0.000 2.235 551 N HA 0.029 4.806 4.740 0.062 0.000 0.231 551 N C -0.353 175.139 175.510 -0.031 0.000 1.177 551 N CA 0.292 53.303 53.050 -0.066 0.000 0.874 551 N CB 1.274 39.818 38.487 0.095 0.000 1.097 551 N HN 0.081 nan 8.380 nan 0.000 0.518 552 T N -2.795 111.730 114.554 -0.049 0.000 2.907 552 T HA 0.360 4.748 4.350 0.062 0.000 0.290 552 T C 0.178 174.860 174.700 -0.029 0.000 1.066 552 T CA -0.538 61.557 62.100 -0.007 0.000 1.012 552 T CB 1.595 70.455 68.868 -0.013 0.000 1.184 552 T HN -0.076 nan 8.240 nan 0.000 0.522 553 N N 0.114 118.807 118.700 -0.012 0.000 2.721 553 N HA -0.160 4.617 4.740 0.062 0.000 0.249 553 N C 1.100 176.601 175.510 -0.014 0.000 1.072 553 N CA 2.093 55.134 53.050 -0.015 0.000 0.710 553 N CB -1.502 36.970 38.487 -0.025 0.000 0.993 553 N HN 1.669 nan 8.380 nan 0.000 0.547 554 G N -1.508 107.275 108.800 -0.027 0.000 2.199 554 G HA2 -0.356 3.642 3.960 0.062 0.000 0.254 554 G HA3 -0.356 3.642 3.960 0.062 0.000 0.254 554 G C 0.787 175.666 174.900 -0.034 0.000 0.982 554 G CA 0.434 45.516 45.100 -0.031 0.000 0.632 554 G HN 0.421 nan 8.290 nan 0.000 0.529 555 E N 0.463 120.645 120.200 -0.030 0.000 2.204 555 E HA -0.049 4.338 4.350 0.062 0.000 0.195 555 E C 2.394 178.965 176.600 -0.049 0.000 0.990 555 E CA 1.388 57.773 56.400 -0.025 0.000 0.821 555 E CB -0.097 29.600 29.700 -0.005 0.000 0.750 555 E HN 0.560 nan 8.360 nan 0.000 0.477 556 S N -0.574 115.073 115.700 -0.089 0.000 2.438 556 S HA -0.077 4.431 4.470 0.062 0.000 0.220 556 S C 1.351 175.877 174.600 -0.123 0.000 1.045 556 S CA 2.316 60.441 58.200 -0.125 0.000 0.940 556 S CB -0.016 63.041 63.200 -0.238 0.000 0.863 556 S HN 0.358 nan 8.310 nan 0.000 0.539 557 T N -1.095 113.374 114.554 -0.143 0.000 7.013 557 T HA -0.193 4.194 4.350 0.062 0.000 0.288 557 T C 0.188 174.808 174.700 -0.134 0.000 2.146 557 T CA 1.189 63.223 62.100 -0.110 0.000 3.498 557 T CB -2.731 66.100 68.868 -0.062 0.000 1.517 557 T HN 1.244 nan 8.240 nan 0.000 1.113 558 A N 2.046 124.735 122.820 -0.219 0.000 2.445 558 A HA 0.500 4.857 4.320 0.062 0.000 0.242 558 A C 1.497 178.920 177.584 -0.268 0.000 1.075 558 A CA 0.334 52.240 52.037 -0.219 0.000 0.777 558 A CB 0.280 19.087 19.000 -0.322 0.000 1.013 558 A HN 0.590 nan 8.150 nan 0.000 0.493 559 D N 1.914 122.259 120.400 -0.093 0.000 2.182 559 D HA -0.229 4.448 4.640 0.062 0.000 0.201 559 D C 1.536 177.844 176.300 0.012 0.000 0.986 559 D CA 1.847 55.834 54.000 -0.021 0.000 0.847 559 D CB -0.475 40.363 40.800 0.065 0.000 0.942 559 D HN 0.921 nan 8.370 nan 0.000 0.467 560 W N 0.910 122.242 121.300 0.053 0.000 2.770 560 W HA 0.480 5.174 4.660 0.057 0.000 0.256 560 W C 1.327 177.885 176.519 0.065 0.000 1.291 560 W CA 0.496 57.875 57.345 0.057 0.000 1.396 560 W CB -0.401 29.100 29.460 0.067 0.000 1.114 560 W HN 0.043 nan 8.180 nan 0.000 0.637 561 A N 0.754 123.144 122.820 -0.716 0.000 2.229 561 A HA 0.082 4.439 4.320 0.062 0.000 0.211 561 A C 2.026 179.445 177.584 -0.275 0.000 1.193 561 A CA 0.034 51.689 52.037 -0.636 0.000 0.879 561 A CB -0.318 17.953 19.000 -1.215 0.000 0.911 561 A HN 0.067 nan 8.150 nan 0.000 0.492 562 K N 0.567 120.834 120.400 -0.222 0.000 2.090 562 K HA -0.224 4.133 4.320 0.062 0.000 0.218 562 K C 0.447 177.011 176.600 -0.060 0.000 1.055 562 K CA 1.921 58.139 56.287 -0.114 0.000 0.941 562 K CB -0.146 32.313 32.500 -0.069 0.000 0.722 562 K HN 0.436 nan 8.250 nan 0.000 0.458 563 N N 0.491 119.173 118.700 -0.029 0.000 2.251 563 N HA 0.097 4.875 4.740 0.062 0.000 0.217 563 N C -0.275 175.252 175.510 0.028 0.000 1.124 563 N CA 0.100 53.150 53.050 -0.001 0.000 0.843 563 N CB 0.377 38.868 38.487 0.006 0.000 1.024 563 N HN 0.118 nan 8.380 nan 0.000 0.501 564 L N 0.861 122.116 121.223 0.054 0.000 2.380 564 L HA 0.250 4.627 4.340 0.062 0.000 0.273 564 L C 0.735 177.689 176.870 0.139 0.000 1.138 564 L CA 0.078 55.014 54.840 0.159 0.000 0.832 564 L CB 0.739 42.965 42.059 0.279 0.000 1.124 564 L HN -0.228 nan 8.230 nan 0.000 0.454 565 K N 2.763 123.257 120.400 0.156 0.000 2.324 565 K HA 0.312 4.669 4.320 0.062 0.000 0.253 565 K C 0.543 177.232 176.600 0.148 0.000 0.932 565 K CA -0.618 55.719 56.287 0.083 0.000 0.799 565 K CB 2.012 34.516 32.500 0.007 0.000 1.154 565 K HN 0.479 nan 8.250 nan 0.000 0.425 566 R N 1.043 121.573 120.500 0.049 0.000 2.103 566 R HA -0.125 4.252 4.340 0.062 0.000 0.242 566 R C 1.298 177.623 176.300 0.042 0.000 1.142 566 R CA 1.498 57.600 56.100 0.004 0.000 0.960 566 R CB 0.180 30.318 30.300 -0.269 0.000 0.858 566 R HN 0.561 nan 8.270 nan 0.000 0.439 567 E N 0.481 120.671 120.200 -0.017 0.000 2.333 567 E HA -0.146 4.241 4.350 0.062 0.000 0.198 567 E C 0.640 177.197 176.600 -0.071 0.000 1.007 567 E CA 0.895 57.276 56.400 -0.032 0.000 0.845 567 E CB -0.038 29.639 29.700 -0.038 0.000 0.766 567 E HN 0.298 nan 8.360 nan 0.000 0.507 568 D N -0.769 119.541 120.400 -0.150 0.000 2.349 568 D HA 0.008 4.685 4.640 0.062 0.000 0.224 568 D C -0.193 175.742 176.300 -0.609 0.000 1.029 568 D CA 0.333 54.105 54.000 -0.380 0.000 0.879 568 D CB -0.067 40.429 40.800 -0.507 0.000 0.906 568 D HN 0.036 nan 8.370 nan 0.000 0.528 569 F N 0.080 120.026 119.950 -0.007 0.000 2.561 569 F HA 0.518 5.072 4.527 0.045 0.000 0.321 569 F C 0.706 176.510 175.800 0.007 0.000 1.065 569 F CA -0.938 57.071 58.000 0.016 0.000 0.934 569 F CB 1.607 40.646 39.000 0.065 0.000 1.215 569 F HN -0.514 nan 8.300 nan 0.000 0.471 570 R N 1.709 122.343 120.500 0.224 0.000 2.698 570 R HA 0.576 4.954 4.340 0.062 0.000 0.275 570 R C -1.512 174.873 176.300 0.143 0.000 1.001 570 R CA -0.900 55.282 56.100 0.138 0.000 0.896 570 R CB 2.378 32.730 30.300 0.088 0.000 1.218 570 R HN 0.621 nan 8.270 nan 0.000 0.462 571 L N 3.124 124.419 121.223 0.120 0.000 2.325 571 L HA 0.518 4.895 4.340 0.062 0.000 0.279 571 L C 0.114 177.056 176.870 0.121 0.000 1.054 571 L CA -0.790 54.122 54.840 0.120 0.000 0.804 571 L CB 0.942 43.069 42.059 0.114 0.000 1.200 571 L HN 0.275 nan 8.230 nan 0.000 0.436 572 L N 2.633 123.947 121.223 0.151 0.000 2.265 572 L HA 0.352 4.729 4.340 0.062 0.000 0.288 572 L C -0.430 176.519 176.870 0.132 0.000 1.058 572 L CA -0.483 54.473 54.840 0.193 0.000 0.809 572 L CB 1.118 43.375 42.059 0.330 0.000 1.179 572 L HN 0.696 nan 8.230 nan 0.000 0.429 573 c N 3.163 121.806 118.600 0.072 0.000 2.364 573 c HA 0.266 4.873 4.570 0.062 0.000 0.356 573 c C 1.988 176.004 174.090 -0.123 0.000 1.201 573 c CA -0.872 55.429 56.329 -0.046 0.000 2.227 573 c CB 1.047 43.533 42.510 -0.040 0.000 2.387 573 c HN 0.815 nan 8.230 nan 0.000 0.546 574 L N 1.482 122.516 121.223 -0.315 0.000 2.353 574 L HA -0.126 4.252 4.340 0.062 0.000 0.220 574 L C 1.808 178.566 176.870 -0.187 0.000 1.133 574 L CA 1.359 55.915 54.840 -0.473 0.000 0.798 574 L CB -0.465 41.300 42.059 -0.490 0.000 0.922 574 L HN 0.825 nan 8.230 nan 0.000 0.445 575 D N -0.578 119.768 120.400 -0.090 0.000 2.319 575 D HA 0.043 4.720 4.640 0.062 0.000 0.230 575 D C 1.397 177.723 176.300 0.044 0.000 1.094 575 D CA 0.625 54.613 54.000 -0.019 0.000 0.856 575 D CB 0.006 40.790 40.800 -0.028 0.000 0.915 575 D HN 0.218 nan 8.370 nan 0.000 0.517 576 G N -1.082 107.778 108.800 0.100 0.000 2.159 576 G HA2 -0.267 3.731 3.960 0.062 0.000 0.256 576 G HA3 -0.267 3.731 3.960 0.062 0.000 0.256 576 G C 0.415 175.381 174.900 0.110 0.000 0.977 576 G CA 0.481 45.670 45.100 0.147 0.000 0.652 576 G HN 0.595 nan 8.290 nan 0.000 0.531 577 T N -0.307 114.295 114.554 0.080 0.000 2.912 577 T HA 0.719 5.106 4.350 0.062 0.000 0.280 577 T C 0.279 175.024 174.700 0.075 0.000 0.989 577 T CA -0.439 61.698 62.100 0.063 0.000 0.995 577 T CB 0.703 69.592 68.868 0.036 0.000 1.077 577 T HN 0.367 nan 8.240 nan 0.000 0.531 578 R N 1.682 122.220 120.500 0.064 0.000 2.561 578 R HA 0.578 4.956 4.340 0.062 0.000 0.297 578 R C -0.769 175.565 176.300 0.057 0.000 0.969 578 R CA -0.749 55.392 56.100 0.069 0.000 0.879 578 R CB 1.781 32.120 30.300 0.065 0.000 1.178 578 R HN 0.453 nan 8.270 nan 0.000 0.445 579 K N 2.400 122.839 120.400 0.064 0.000 2.443 579 K HA 0.490 4.847 4.320 0.062 0.000 0.251 579 K C -2.694 173.948 176.600 0.069 0.000 0.972 579 K CA -2.209 54.114 56.287 0.060 0.000 0.833 579 K CB 2.340 34.874 32.500 0.057 0.000 1.317 579 K HN 0.226 nan 8.250 nan 0.000 0.441 580 P HA -0.062 nan 4.420 nan 0.000 0.272 580 P C 0.761 178.114 177.300 0.087 0.000 1.230 580 P CA -0.392 62.746 63.100 0.063 0.000 0.788 580 P CB 0.542 32.274 31.700 0.054 0.000 0.949 581 V N -0.597 119.357 119.914 0.067 0.000 3.241 581 V HA -0.141 4.016 4.120 0.062 0.000 0.269 581 V C 1.389 177.644 176.094 0.268 0.000 1.151 581 V CA 2.130 64.489 62.300 0.097 0.000 1.158 581 V CB -2.094 29.682 31.823 -0.078 0.000 0.764 581 V HN 0.644 nan 8.190 nan 0.000 0.508 582 T N -2.791 111.908 114.554 0.243 0.000 3.088 582 T HA 0.069 4.456 4.350 0.062 0.000 0.259 582 T C 1.302 176.136 174.700 0.224 0.000 1.122 582 T CA 1.071 63.389 62.100 0.364 0.000 1.095 582 T CB -0.174 68.844 68.868 0.250 0.000 0.930 582 T HN 0.500 nan 8.240 nan 0.000 0.508 583 E N 0.517 120.817 120.200 0.167 0.000 2.444 583 E HA 0.574 4.962 4.350 0.062 0.000 0.191 583 E C 1.891 178.566 176.600 0.126 0.000 1.041 583 E CA 0.164 56.635 56.400 0.119 0.000 0.883 583 E CB -0.380 29.373 29.700 0.087 0.000 1.024 583 E HN 0.554 nan 8.360 nan 0.000 0.470 584 A N 0.358 123.272 122.820 0.157 0.000 2.009 584 A HA -0.347 4.010 4.320 0.062 0.000 0.222 584 A C 2.085 179.790 177.584 0.201 0.000 1.175 584 A CA 1.948 54.083 52.037 0.164 0.000 0.651 584 A CB -0.394 18.692 19.000 0.143 0.000 0.815 584 A HN 0.324 nan 8.150 nan 0.000 0.459 585 Q N 0.185 120.063 119.800 0.131 0.000 2.224 585 Q HA -0.101 4.276 4.340 0.062 0.000 0.203 585 Q C 1.664 177.801 176.000 0.228 0.000 0.970 585 Q CA 1.803 57.688 55.803 0.137 0.000 0.865 585 Q CB -0.132 28.634 28.738 0.048 0.000 0.922 585 Q HN 0.750 nan 8.270 nan 0.000 0.445 586 S N -2.704 113.077 115.700 0.135 0.000 2.650 586 S HA 0.219 4.727 4.470 0.062 0.000 0.240 586 S C 0.176 174.748 174.600 -0.046 0.000 1.007 586 S CA -0.292 57.927 58.200 0.032 0.000 0.984 586 S CB 0.434 63.645 63.200 0.020 0.000 0.910 586 S HN 0.303 nan 8.310 nan 0.000 0.509 587 c N 4.308 122.910 118.600 0.004 0.000 3.421 587 c HA 0.478 5.086 4.570 0.062 0.000 0.194 587 c C -0.460 173.636 174.090 0.009 0.000 1.418 587 c CA -0.480 55.823 56.329 -0.043 0.000 1.226 587 c CB -1.161 41.364 42.510 0.024 0.000 1.875 587 c HN 0.737 nan 8.230 nan 0.000 0.561 588 H N 0.348 119.403 119.070 -0.025 0.000 2.834 588 H HA 0.477 5.071 4.556 0.064 0.000 0.369 588 H C 0.195 175.480 175.328 -0.072 0.000 1.174 588 H CA -0.946 55.089 56.048 -0.022 0.000 1.165 588 H CB 0.895 30.649 29.762 -0.014 0.000 1.820 588 H HN 0.288 nan 8.280 nan 0.000 0.558 589 L N 0.053 121.308 121.223 0.054 0.000 2.375 589 L HA 0.374 4.751 4.340 0.062 0.000 0.215 589 L C 0.862 177.731 176.870 -0.001 0.000 1.108 589 L CA 0.921 55.717 54.840 -0.072 0.000 0.830 589 L CB -0.010 42.022 42.059 -0.045 0.000 0.959 589 L HN 0.823 nan 8.230 nan 0.000 0.457 590 A N -0.599 122.309 122.820 0.147 0.000 2.441 590 A HA 0.453 4.810 4.320 0.062 0.000 0.295 590 A C -1.567 176.021 177.584 0.006 0.000 0.992 590 A CA -0.264 51.836 52.037 0.106 0.000 0.603 590 A CB 0.788 19.778 19.000 -0.016 0.000 1.385 590 A HN -0.168 nan 8.150 nan 0.000 0.470 591 V N -0.229 119.613 119.914 -0.120 0.000 2.459 591 V HA 0.894 5.051 4.120 0.062 0.000 0.295 591 V C 0.200 176.071 176.094 -0.372 0.000 1.029 591 V CA 0.224 62.365 62.300 -0.265 0.000 0.874 591 V CB 0.908 32.577 31.823 -0.256 0.000 0.985 591 V HN 2.383 nan 8.190 nan 0.000 0.438 592 A N 7.751 130.214 122.820 -0.595 0.000 2.303 592 A HA 0.930 5.288 4.320 0.062 0.000 0.317 592 A C -2.584 174.567 177.584 -0.723 0.000 1.149 592 A CA -1.979 49.559 52.037 -0.831 0.000 0.822 592 A CB 0.980 19.256 19.000 -1.207 0.000 1.131 592 A HN 0.835 nan 8.150 nan 0.000 0.493 593 P HA 0.102 nan 4.420 nan 0.000 0.275 593 P C -0.645 176.649 177.300 -0.009 0.000 1.227 593 P CA -0.418 62.513 63.100 -0.283 0.000 0.781 593 P CB 0.557 32.086 31.700 -0.286 0.000 0.906 594 N N 1.221 120.020 118.700 0.164 0.000 2.344 594 N HA -0.004 4.773 4.740 0.062 0.000 0.236 594 N C 0.544 176.426 175.510 0.619 0.000 1.279 594 N CA 0.255 53.569 53.050 0.440 0.000 0.882 594 N CB -0.315 38.365 38.487 0.321 0.000 1.110 594 N HN 0.471 nan 8.380 nan 0.000 0.436 595 H N -0.443 118.875 119.070 0.413 0.000 2.771 595 H HA 0.399 4.993 4.556 0.062 0.000 0.364 595 H C -0.197 175.313 175.328 0.303 0.000 1.133 595 H CA -0.370 55.892 56.048 0.356 0.000 1.423 595 H CB 0.676 30.622 29.762 0.307 0.000 1.425 595 H HN 0.551 nan 8.280 nan 0.000 0.606 596 A N 2.343 125.363 122.820 0.334 0.000 2.572 596 A HA 0.409 4.766 4.320 0.062 0.000 0.295 596 A C -0.906 176.785 177.584 0.179 0.000 1.072 596 A CA -0.694 51.459 52.037 0.193 0.000 0.691 596 A CB 1.259 20.205 19.000 -0.090 0.000 1.291 596 A HN 0.439 nan 8.150 nan 0.000 0.404 597 V N 1.705 121.744 119.914 0.208 0.000 2.530 597 V HA 0.459 4.616 4.120 0.062 0.000 0.282 597 V C 0.420 176.558 176.094 0.073 0.000 1.048 597 V CA 0.108 62.536 62.300 0.213 0.000 0.997 597 V CB 0.836 32.891 31.823 0.386 0.000 0.987 597 V HN 1.145 nan 8.190 nan 0.000 0.477 598 V N 2.534 122.448 119.914 -0.000 0.000 3.046 598 V HA 1.082 5.239 4.120 0.062 0.000 0.316 598 V C -0.292 175.762 176.094 -0.067 0.000 1.104 598 V CA -0.234 62.050 62.300 -0.027 0.000 1.006 598 V CB 2.078 33.884 31.823 -0.028 0.000 1.058 598 V HN 1.051 nan 8.190 nan 0.000 0.440 599 S N 1.752 117.426 115.700 -0.043 0.000 2.636 599 S HA 0.604 5.111 4.470 0.062 0.000 0.268 599 S C -0.818 173.765 174.600 -0.029 0.000 1.159 599 S CA -1.147 57.022 58.200 -0.051 0.000 0.815 599 S CB 1.584 64.772 63.200 -0.020 0.000 1.130 599 S HN 1.020 nan 8.310 nan 0.000 0.471 600 R N 1.108 121.590 120.500 -0.030 0.000 2.491 600 R HA 0.302 4.679 4.340 0.062 0.000 0.283 600 R C 1.791 178.094 176.300 0.007 0.000 1.072 600 R CA 0.556 56.646 56.100 -0.017 0.000 1.048 600 R CB 0.636 30.922 30.300 -0.022 0.000 0.983 600 R HN 0.893 nan 8.270 nan 0.000 0.450 601 S N 2.060 117.769 115.700 0.014 0.000 2.387 601 S HA -0.220 4.287 4.470 0.062 0.000 0.230 601 S C 1.255 175.876 174.600 0.035 0.000 1.035 601 S CA 1.659 59.877 58.200 0.029 0.000 1.014 601 S CB -0.249 62.971 63.200 0.033 0.000 0.836 601 S HN 0.828 nan 8.310 nan 0.000 0.466 602 D N 0.913 121.330 120.400 0.029 0.000 2.351 602 D HA -0.127 4.551 4.640 0.062 0.000 0.216 602 D C 1.572 177.903 176.300 0.051 0.000 0.968 602 D CA 0.539 54.560 54.000 0.036 0.000 0.899 602 D CB -0.217 40.598 40.800 0.026 0.000 0.907 602 D HN 0.355 nan 8.370 nan 0.000 0.514 603 R N -0.238 120.292 120.500 0.050 0.000 2.404 603 R HA 0.348 4.726 4.340 0.062 0.000 0.237 603 R C 2.019 178.379 176.300 0.100 0.000 0.907 603 R CA 0.552 56.696 56.100 0.074 0.000 1.063 603 R CB 0.012 30.338 30.300 0.042 0.000 1.134 603 R HN 0.179 nan 8.270 nan 0.000 0.529 604 A N 1.796 124.663 122.820 0.078 0.000 1.884 604 A HA -0.215 4.143 4.320 0.062 0.000 0.219 604 A C 2.325 179.969 177.584 0.099 0.000 1.197 604 A CA 2.321 54.407 52.037 0.082 0.000 0.637 604 A CB -0.672 18.365 19.000 0.063 0.000 0.827 604 A HN 0.290 nan 8.150 nan 0.000 0.450 605 A N -1.521 121.353 122.820 0.089 0.000 1.917 605 A HA -0.253 4.105 4.320 0.062 0.000 0.219 605 A C 2.059 179.681 177.584 0.062 0.000 1.182 605 A CA 2.257 54.333 52.037 0.065 0.000 0.633 605 A CB -0.923 18.106 19.000 0.049 0.000 0.819 605 A HN 0.771 nan 8.150 nan 0.000 0.448 606 H N -1.409 117.705 119.070 0.073 0.000 2.395 606 H HA 0.003 4.596 4.556 0.062 0.000 0.299 606 H C 1.987 177.384 175.328 0.114 0.000 1.070 606 H CA 1.444 57.545 56.048 0.088 0.000 1.356 606 H CB 0.136 29.951 29.762 0.088 0.000 1.401 606 H HN 0.209 nan 8.280 nan 0.000 0.524 607 V N 0.439 120.502 119.914 0.249 0.000 2.343 607 V HA -0.232 3.926 4.120 0.062 0.000 0.247 607 V C 2.244 178.480 176.094 0.236 0.000 1.051 607 V CA 2.132 64.579 62.300 0.245 0.000 1.036 607 V CB -0.378 31.564 31.823 0.198 0.000 0.654 607 V HN 0.519 nan 8.190 nan 0.000 0.451 608 E N 0.341 120.645 120.200 0.173 0.000 2.058 608 E HA -0.326 4.061 4.350 0.062 0.000 0.194 608 E C 2.329 179.009 176.600 0.132 0.000 0.997 608 E CA 1.842 58.331 56.400 0.150 0.000 0.801 608 E CB -0.129 29.632 29.700 0.102 0.000 0.746 608 E HN 0.814 nan 8.360 nan 0.000 0.450 609 Q N -0.010 119.836 119.800 0.078 0.000 2.123 609 Q HA -0.105 4.273 4.340 0.062 0.000 0.199 609 Q C 2.109 178.185 176.000 0.127 0.000 0.966 609 Q CA 1.488 57.321 55.803 0.050 0.000 0.845 609 Q CB -0.037 28.657 28.738 -0.072 0.000 0.907 609 Q HN 0.183 nan 8.270 nan 0.000 0.439 610 V N 0.922 120.946 119.914 0.183 0.000 2.307 610 V HA -0.233 3.924 4.120 0.062 0.000 0.245 610 V C 2.327 178.595 176.094 0.289 0.000 1.045 610 V CA 1.288 63.739 62.300 0.253 0.000 1.024 610 V CB -0.504 31.486 31.823 0.278 0.000 0.651 610 V HN 0.316 nan 8.190 nan 0.000 0.449 611 L N -0.634 120.772 121.223 0.305 0.000 2.042 611 L HA -0.148 4.230 4.340 0.062 0.000 0.210 611 L C 2.225 179.236 176.870 0.235 0.000 1.076 611 L CA 1.777 56.813 54.840 0.327 0.000 0.749 611 L CB -0.810 41.476 42.059 0.378 0.000 0.893 611 L HN 0.236 nan 8.230 nan 0.000 0.432 612 L N -1.666 119.676 121.223 0.199 0.000 2.131 612 L HA -0.279 4.098 4.340 0.062 0.000 0.210 612 L C 2.559 179.530 176.870 0.169 0.000 1.092 612 L CA 1.439 56.371 54.840 0.153 0.000 0.759 612 L CB -0.676 41.457 42.059 0.123 0.000 0.903 612 L HN 0.481 nan 8.230 nan 0.000 0.435 613 H N -0.675 118.447 119.070 0.086 0.000 2.403 613 H HA -0.096 4.498 4.556 0.062 0.000 0.298 613 H C 2.146 177.513 175.328 0.065 0.000 1.059 613 H CA 0.622 56.705 56.048 0.058 0.000 1.363 613 H CB 0.522 30.322 29.762 0.063 0.000 1.410 613 H HN 0.298 nan 8.280 nan 0.000 0.528 614 Q N 0.672 120.525 119.800 0.088 0.000 2.167 614 Q HA -0.182 4.196 4.340 0.062 0.000 0.202 614 Q C 2.347 178.352 176.000 0.009 0.000 0.970 614 Q CA 1.593 57.478 55.803 0.138 0.000 0.855 614 Q CB -0.219 28.811 28.738 0.488 0.000 0.911 614 Q HN 0.774 nan 8.270 nan 0.000 0.438 615 Q N -0.891 118.900 119.800 -0.015 0.000 2.311 615 Q HA 0.090 4.467 4.340 0.062 0.000 0.203 615 Q C 1.762 177.694 176.000 -0.114 0.000 0.954 615 Q CA 1.019 56.764 55.803 -0.097 0.000 0.885 615 Q CB -0.113 28.623 28.738 -0.004 0.000 0.963 615 Q HN 0.188 nan 8.270 nan 0.000 0.471 616 A N 1.337 124.097 122.820 -0.101 0.000 1.969 616 A HA -0.026 4.332 4.320 0.062 0.000 0.218 616 A C 2.030 179.478 177.584 -0.226 0.000 1.169 616 A CA 0.963 52.938 52.037 -0.104 0.000 0.635 616 A CB -0.376 18.612 19.000 -0.020 0.000 0.810 616 A HN 0.416 nan 8.150 nan 0.000 0.445 617 L N -2.842 118.132 121.223 -0.414 0.000 2.168 617 L HA 0.090 4.467 4.340 0.062 0.000 0.203 617 L C 1.354 177.760 176.870 -0.773 0.000 1.078 617 L CA 0.848 55.265 54.840 -0.705 0.000 0.780 617 L CB -0.206 41.157 42.059 -1.160 0.000 0.939 617 L HN 0.388 nan 8.230 nan 0.000 0.451 618 F N -0.354 119.489 119.950 -0.177 0.000 2.688 618 F HA 0.357 4.921 4.527 0.062 0.000 0.310 618 F C 1.452 176.976 175.800 -0.460 0.000 1.098 618 F CA -0.679 57.160 58.000 -0.268 0.000 1.228 618 F CB -0.563 38.301 39.000 -0.227 0.000 1.042 618 F HN -0.135 nan 8.300 nan 0.000 0.557 619 G N 0.349 108.989 108.800 -0.266 0.000 2.516 619 G HA2 0.066 4.064 3.960 0.062 0.000 0.276 619 G HA3 0.066 4.064 3.960 0.062 0.000 0.276 619 G C 1.139 175.970 174.900 -0.114 0.000 1.390 619 G CA -0.215 44.722 45.100 -0.271 0.000 1.050 619 G HN 0.177 nan 8.290 nan 0.000 0.519 620 K N -0.575 119.851 120.400 0.044 0.000 2.044 620 K HA -0.107 4.250 4.320 0.062 0.000 0.210 620 K C 1.245 177.836 176.600 -0.015 0.000 1.049 620 K CA 1.899 58.207 56.287 0.035 0.000 0.927 620 K CB -0.056 32.478 32.500 0.057 0.000 0.713 620 K HN 0.406 nan 8.250 nan 0.000 0.443 621 N N 0.439 119.127 118.700 -0.021 0.000 2.328 621 N HA 0.108 4.885 4.740 0.062 0.000 0.247 621 N C -0.462 175.018 175.510 -0.051 0.000 1.165 621 N CA 0.170 53.202 53.050 -0.031 0.000 0.873 621 N CB 1.144 39.618 38.487 -0.021 0.000 1.125 621 N HN 0.239 nan 8.380 nan 0.000 0.513 622 G N 0.835 109.589 108.800 -0.076 0.000 2.491 622 G HA2 -0.043 3.955 3.960 0.062 0.000 0.238 622 G HA3 -0.043 3.955 3.960 0.062 0.000 0.238 622 G C 1.087 175.919 174.900 -0.113 0.000 1.277 622 G CA -0.128 44.901 45.100 -0.118 0.000 0.851 622 G HN -0.000 nan 8.290 nan 0.000 0.573 623 K N 0.433 120.746 120.400 -0.145 0.000 2.127 623 K HA -0.148 4.210 4.320 0.062 0.000 0.208 623 K C 1.606 178.147 176.600 -0.097 0.000 1.047 623 K CA 1.989 58.205 56.287 -0.119 0.000 0.927 623 K CB -0.065 32.348 32.500 -0.145 0.000 0.716 623 K HN 0.659 nan 8.250 nan 0.000 0.450 624 N N -1.591 117.034 118.700 -0.126 0.000 2.291 624 N HA 0.124 4.901 4.740 0.062 0.000 0.244 624 N C -1.248 174.308 175.510 0.077 0.000 1.216 624 N CA -0.346 52.700 53.050 -0.007 0.000 0.879 624 N CB 0.968 39.476 38.487 0.034 0.000 1.167 624 N HN 0.039 nan 8.380 nan 0.000 0.515 625 c N 1.110 119.713 118.600 0.005 0.000 2.408 625 c HA 0.519 5.127 4.570 0.062 0.000 0.321 625 c C -1.862 172.210 174.090 -0.030 0.000 1.245 625 c CA -1.784 54.536 56.329 -0.015 0.000 1.523 625 c CB 1.048 43.513 42.510 -0.075 0.000 2.178 625 c HN 0.231 nan 8.230 nan 0.000 0.488 626 P HA 0.115 nan 4.420 nan 0.000 0.253 626 P C 0.799 178.104 177.300 0.010 0.000 1.260 626 P CA 0.573 63.659 63.100 -0.023 0.000 0.800 626 P CB 0.123 31.806 31.700 -0.028 0.000 1.162 627 D N 1.041 121.456 120.400 0.025 0.000 2.108 627 D HA -0.182 4.496 4.640 0.062 0.000 0.190 627 D C 1.537 177.882 176.300 0.074 0.000 0.995 627 D CA 1.541 55.566 54.000 0.042 0.000 0.834 627 D CB -0.029 40.794 40.800 0.038 0.000 0.967 627 D HN 0.277 nan 8.370 nan 0.000 0.446 628 K N -1.713 118.764 120.400 0.127 0.000 2.329 628 K HA 0.166 4.524 4.320 0.062 0.000 0.198 628 K C -0.064 176.697 176.600 0.268 0.000 1.085 628 K CA -0.123 56.272 56.287 0.181 0.000 0.961 628 K CB 1.337 33.969 32.500 0.221 0.000 0.971 628 K HN 0.015 nan 8.250 nan 0.000 0.502 629 F N 0.000 120.000 119.950 0.082 0.000 2.660 629 F HA 0.243 4.807 4.527 0.063 0.000 0.320 629 F C -2.006 173.782 175.800 -0.020 0.000 1.099 629 F CA -1.283 56.692 58.000 -0.042 0.000 1.061 629 F CB 0.907 39.751 39.000 -0.261 0.000 1.300 629 F HN -0.192 nan 8.300 nan 0.000 0.479 630 c N 6.968 124.996 118.600 -0.954 0.000 2.319 630 c HA 0.409 5.017 4.570 0.062 0.000 0.323 630 c C 1.581 174.889 174.090 -1.305 0.000 1.277 630 c CA -0.667 55.182 56.329 -0.801 0.000 1.517 630 c CB 0.770 43.023 42.510 -0.429 0.000 2.206 630 c HN 1.027 nan 8.230 nan 0.000 0.486 631 L N 1.482 121.998 121.223 -1.177 0.000 2.141 631 L HA -0.031 4.346 4.340 0.062 0.000 0.209 631 L C 0.980 177.370 176.870 -0.800 0.000 1.094 631 L CA 1.770 55.888 54.840 -1.203 0.000 0.763 631 L CB -0.096 41.046 42.059 -1.528 0.000 0.908 631 L HN 0.688 nan 8.230 nan 0.000 0.437 632 F N -0.552 119.174 119.950 -0.373 0.000 2.730 632 F HA 0.274 4.839 4.527 0.064 0.000 0.295 632 F C 0.389 176.098 175.800 -0.151 0.000 1.143 632 F CA -0.384 57.488 58.000 -0.214 0.000 1.367 632 F CB -0.371 38.503 39.000 -0.209 0.000 0.970 632 F HN -0.205 nan 8.300 nan 0.000 0.514 633 K N 0.165 120.512 120.400 -0.089 0.000 2.328 633 K HA 0.688 5.045 4.320 0.062 0.000 0.246 633 K C 0.420 176.993 176.600 -0.046 0.000 0.955 633 K CA -0.579 55.668 56.287 -0.067 0.000 0.817 633 K CB 1.849 34.273 32.500 -0.128 0.000 1.208 633 K HN -0.076 nan 8.250 nan 0.000 0.432 634 S N -0.309 115.395 115.700 0.007 0.000 4.290 634 S HA 0.048 4.556 4.470 0.062 0.000 0.079 634 S C -1.144 173.491 174.600 0.059 0.000 0.853 634 S CA -0.432 57.793 58.200 0.041 0.000 0.917 634 S CB -0.939 62.307 63.200 0.077 0.000 0.771 634 S HN 0.603 nan 8.310 nan 0.000 0.755 635 E N 1.090 121.315 120.200 0.041 0.000 2.273 635 E HA -0.142 4.246 4.350 0.062 0.000 0.177 635 E C 0.402 177.047 176.600 0.074 0.000 1.511 635 E CA 1.075 57.503 56.400 0.046 0.000 0.675 635 E CB -2.296 27.430 29.700 0.043 0.000 1.094 635 E HN 0.757 nan 8.360 nan 0.000 0.348 636 T N -1.377 113.222 114.554 0.075 0.000 5.221 636 T HA -0.328 4.060 4.350 0.062 0.000 0.299 636 T C 0.785 175.582 174.700 0.162 0.000 1.489 636 T CA 2.060 64.223 62.100 0.106 0.000 2.593 636 T CB -0.522 68.407 68.868 0.101 0.000 1.859 636 T HN 0.499 nan 8.240 nan 0.000 0.982 637 K N 0.534 121.025 120.400 0.152 0.000 2.353 637 K HA 0.218 4.575 4.320 0.062 0.000 0.195 637 K C 0.606 177.318 176.600 0.186 0.000 1.031 637 K CA 0.068 56.462 56.287 0.178 0.000 1.079 637 K CB 0.291 32.885 32.500 0.156 0.000 0.857 637 K HN 0.322 nan 8.250 nan 0.000 0.535 638 N N 1.886 120.687 118.700 0.168 0.000 2.688 638 N HA -0.181 4.596 4.740 0.062 0.000 0.258 638 N C -0.951 174.679 175.510 0.200 0.000 1.016 638 N CA 0.789 53.951 53.050 0.187 0.000 0.747 638 N CB -1.384 37.233 38.487 0.218 0.000 0.895 638 N HN 0.282 nan 8.380 nan 0.000 0.543 639 L N 0.874 122.203 121.223 0.175 0.000 2.290 639 L HA 0.274 4.652 4.340 0.062 0.000 0.284 639 L C 1.953 178.910 176.870 0.145 0.000 1.078 639 L CA -0.520 54.415 54.840 0.159 0.000 0.815 639 L CB 0.625 42.768 42.059 0.139 0.000 1.162 639 L HN 0.305 nan 8.230 nan 0.000 0.435 640 L N 1.487 122.764 121.223 0.090 0.000 3.417 640 L HA -0.342 4.035 4.340 0.062 0.000 0.368 640 L C -0.339 176.273 176.870 -0.431 0.000 0.810 640 L CA 1.539 56.315 54.840 -0.105 0.000 3.108 640 L CB -1.124 40.862 42.059 -0.122 0.000 0.687 640 L HN 0.427 nan 8.230 nan 0.000 0.756 641 F N -0.793 119.294 119.950 0.229 0.000 2.626 641 F HA 0.466 5.030 4.527 0.061 0.000 0.311 641 F C 0.518 176.410 175.800 0.153 0.000 1.088 641 F CA -1.002 57.130 58.000 0.220 0.000 0.949 641 F CB 0.753 39.908 39.000 0.258 0.000 1.322 641 F HN -0.169 nan 8.300 nan 0.000 0.461 642 N N 1.252 120.117 118.700 0.274 0.000 2.492 642 N HA 0.015 4.792 4.740 0.062 0.000 0.260 642 N C 0.318 175.875 175.510 0.077 0.000 1.215 642 N CA 0.201 53.319 53.050 0.113 0.000 0.923 642 N CB 0.849 39.307 38.487 -0.048 0.000 1.092 642 N HN 0.596 nan 8.380 nan 0.000 0.448 643 D N 0.484 120.921 120.400 0.062 0.000 2.263 643 D HA -0.133 4.544 4.640 0.062 0.000 0.208 643 D C 1.080 177.370 176.300 -0.018 0.000 0.971 643 D CA 1.013 55.041 54.000 0.047 0.000 0.867 643 D CB -0.060 40.765 40.800 0.041 0.000 0.929 643 D HN 0.602 nan 8.370 nan 0.000 0.492 644 N N -0.240 118.414 118.700 -0.077 0.000 2.370 644 N HA -0.056 4.721 4.740 0.062 0.000 0.198 644 N C -0.344 175.064 175.510 -0.169 0.000 1.156 644 N CA 0.044 53.025 53.050 -0.114 0.000 0.839 644 N CB -0.536 37.868 38.487 -0.139 0.000 0.989 644 N HN -0.227 nan 8.380 nan 0.000 0.468 645 T N 0.792 115.199 114.554 -0.244 0.000 2.817 645 T HA 0.003 4.390 4.350 0.062 0.000 0.295 645 T C 0.902 175.315 174.700 -0.478 0.000 0.958 645 T CA -0.156 61.668 62.100 -0.459 0.000 1.157 645 T CB 1.634 69.983 68.868 -0.865 0.000 0.898 645 T HN 0.247 nan 8.240 nan 0.000 0.536 646 E N 0.880 120.884 120.200 -0.327 0.000 2.086 646 E HA 0.039 4.426 4.350 0.062 0.000 0.190 646 E C 0.828 177.317 176.600 -0.184 0.000 0.975 646 E CA 0.572 56.862 56.400 -0.184 0.000 0.813 646 E CB 0.323 29.955 29.700 -0.114 0.000 0.768 646 E HN 0.881 nan 8.360 nan 0.000 0.457 647 c N -2.307 116.117 118.600 -0.293 0.000 3.259 647 c HA 0.513 5.120 4.570 0.062 0.000 0.344 647 c C -1.350 172.620 174.090 -0.200 0.000 1.401 647 c CA -1.351 54.879 56.329 -0.166 0.000 1.219 647 c CB 0.122 42.622 42.510 -0.016 0.000 1.521 647 c HN 0.071 nan 8.230 nan 0.000 0.455 648 L N 2.332 123.526 121.223 -0.049 0.000 2.275 648 L HA 0.683 5.060 4.340 0.062 0.000 0.288 648 L C 0.717 177.616 176.870 0.048 0.000 1.046 648 L CA -0.053 54.795 54.840 0.014 0.000 0.805 648 L CB 1.343 43.461 42.059 0.100 0.000 1.193 648 L HN 1.042 nan 8.230 nan 0.000 0.426 649 A N 4.125 126.977 122.820 0.054 0.000 2.306 649 A HA 0.582 4.940 4.320 0.062 0.000 0.330 649 A C -0.389 177.240 177.584 0.075 0.000 1.146 649 A CA -0.717 51.354 52.037 0.056 0.000 0.827 649 A CB 0.820 19.847 19.000 0.045 0.000 1.178 649 A HN 0.685 nan 8.150 nan 0.000 0.490 650 K N 0.705 121.143 120.400 0.063 0.000 2.237 650 K HA 0.411 4.768 4.320 0.062 0.000 0.270 650 K C -0.831 175.812 176.600 0.072 0.000 1.015 650 K CA 0.125 56.451 56.287 0.065 0.000 0.949 650 K CB 0.589 33.119 32.500 0.051 0.000 0.976 650 K HN 0.562 nan 8.250 nan 0.000 0.472 651 L N 1.730 123.001 121.223 0.080 0.000 2.312 651 L HA 0.297 4.675 4.340 0.062 0.000 0.281 651 L C 0.837 177.756 176.870 0.081 0.000 1.070 651 L CA -0.682 54.220 54.840 0.105 0.000 0.805 651 L CB 1.172 43.303 42.059 0.120 0.000 1.174 651 L HN 0.694 nan 8.230 nan 0.000 0.434 652 G N 0.617 109.462 108.800 0.076 0.000 2.339 652 G HA2 0.441 4.439 3.960 0.062 0.000 0.287 652 G HA3 0.441 4.439 3.960 0.062 0.000 0.287 652 G C 0.759 175.691 174.900 0.054 0.000 1.163 652 G CA 0.301 45.430 45.100 0.049 0.000 0.872 652 G HN 0.998 nan 8.290 nan 0.000 0.464 653 G N 2.000 110.826 108.800 0.043 0.000 2.171 653 G HA2 -0.275 3.722 3.960 0.062 0.000 0.238 653 G HA3 -0.275 3.722 3.960 0.062 0.000 0.238 653 G C 0.624 175.554 174.900 0.051 0.000 1.039 653 G CA 0.066 45.191 45.100 0.041 0.000 0.759 653 G HN 1.120 nan 8.290 nan 0.000 0.501 654 R N -0.959 119.574 120.500 0.055 0.000 2.747 654 R HA -0.175 4.203 4.340 0.062 0.000 0.236 654 R C -1.611 174.731 176.300 0.069 0.000 0.819 654 R CA 0.934 57.069 56.100 0.059 0.000 0.575 654 R CB -1.105 29.223 30.300 0.047 0.000 1.219 654 R HN 0.590 nan 8.270 nan 0.000 0.518 655 P HA 0.018 nan 4.420 nan 0.000 0.275 655 P C 0.261 177.630 177.300 0.115 0.000 1.228 655 P CA -0.130 63.037 63.100 0.112 0.000 0.786 655 P CB 0.969 32.776 31.700 0.178 0.000 0.927 656 T N -0.329 114.280 114.554 0.092 0.000 2.788 656 T HA 0.121 4.508 4.350 0.062 0.000 0.280 656 T C 1.337 176.120 174.700 0.138 0.000 0.984 656 T CA -0.262 61.898 62.100 0.100 0.000 0.972 656 T CB 0.010 68.898 68.868 0.033 0.000 1.039 656 T HN 0.532 nan 8.240 nan 0.000 0.530 657 Y N -0.300 120.065 120.300 0.108 0.000 2.293 657 Y HA 0.092 4.679 4.550 0.062 0.000 0.291 657 Y C 2.137 178.154 175.900 0.194 0.000 1.137 657 Y CA 1.214 59.408 58.100 0.157 0.000 1.202 657 Y CB -0.701 37.819 38.460 0.100 0.000 0.990 657 Y HN 0.722 nan 8.280 nan 0.000 0.537 658 E N 0.699 120.449 120.200 -0.750 0.000 2.107 658 E HA -0.155 4.233 4.350 0.062 0.000 0.191 658 E C 1.929 178.446 176.600 -0.139 0.000 0.982 658 E CA 1.359 57.443 56.400 -0.526 0.000 0.809 658 E CB -0.076 29.300 29.700 -0.540 0.000 0.756 658 E HN 0.717 nan 8.360 nan 0.000 0.459 659 E N 0.020 120.181 120.200 -0.066 0.000 2.107 659 E HA -0.174 4.214 4.350 0.062 0.000 0.191 659 E C 1.769 178.404 176.600 0.059 0.000 0.982 659 E CA 0.642 57.045 56.400 0.006 0.000 0.809 659 E CB -0.102 29.614 29.700 0.026 0.000 0.756 659 E HN 0.271 nan 8.360 nan 0.000 0.459 660 Y N 0.959 121.278 120.300 0.033 0.000 2.352 660 Y HA -0.087 4.501 4.550 0.063 0.000 0.292 660 Y C 1.670 177.634 175.900 0.106 0.000 1.136 660 Y CA 1.078 59.225 58.100 0.079 0.000 1.227 660 Y CB 0.174 38.707 38.460 0.121 0.000 0.991 660 Y HN -0.052 nan 8.280 nan 0.000 0.545 661 L N -0.667 120.621 121.223 0.108 0.000 2.354 661 L HA 0.285 4.662 4.340 0.062 0.000 0.212 661 L C 0.907 177.823 176.870 0.077 0.000 1.091 661 L CA 0.453 55.385 54.840 0.154 0.000 0.828 661 L CB -0.468 41.813 42.059 0.371 0.000 0.973 661 L HN 0.336 nan 8.230 nan 0.000 0.461 662 G N -0.079 108.737 108.800 0.027 0.000 2.785 662 G HA2 -0.229 3.768 3.960 0.062 0.000 0.686 662 G HA3 -0.229 3.768 3.960 0.062 0.000 0.686 662 G C 0.571 175.489 174.900 0.031 0.000 1.155 662 G CA -0.167 44.938 45.100 0.009 0.000 0.760 662 G HN 0.162 nan 8.290 nan 0.000 0.624 663 T N -1.023 113.534 114.554 0.005 0.000 2.788 663 T HA -0.088 4.299 4.350 0.062 0.000 0.268 663 T C 1.778 176.485 174.700 0.013 0.000 1.044 663 T CA 1.960 64.061 62.100 0.001 0.000 1.139 663 T CB -0.109 68.754 68.868 -0.007 0.000 0.867 663 T HN 0.792 nan 8.240 nan 0.000 0.454 664 E N 0.030 120.244 120.200 0.024 0.000 2.038 664 E HA -0.222 4.165 4.350 0.062 0.000 0.195 664 E C 2.066 178.713 176.600 0.078 0.000 1.000 664 E CA 1.343 57.763 56.400 0.034 0.000 0.803 664 E CB -0.293 29.422 29.700 0.025 0.000 0.750 664 E HN 0.599 nan 8.360 nan 0.000 0.448 665 Y N 0.935 121.204 120.300 -0.052 0.000 2.242 665 Y HA -0.137 4.451 4.550 0.064 0.000 0.291 665 Y C 2.118 177.984 175.900 -0.056 0.000 1.137 665 Y CA 0.904 58.969 58.100 -0.057 0.000 1.181 665 Y CB -0.390 38.036 38.460 -0.056 0.000 0.989 665 Y HN -0.101 nan 8.280 nan 0.000 0.527 666 V N 0.081 119.934 119.914 -0.102 0.000 2.407 666 V HA -0.306 3.851 4.120 0.062 0.000 0.248 666 V C 2.433 178.436 176.094 -0.152 0.000 1.055 666 V CA 2.507 64.715 62.300 -0.153 0.000 1.049 666 V CB -1.301 30.525 31.823 0.006 0.000 0.662 666 V HN 0.658 nan 8.190 nan 0.000 0.455 667 T N -1.914 112.587 114.554 -0.088 0.000 3.023 667 T HA 0.063 4.450 4.350 0.062 0.000 0.266 667 T C 1.905 176.543 174.700 -0.104 0.000 1.093 667 T CA 1.019 63.078 62.100 -0.069 0.000 1.129 667 T CB -0.173 68.676 68.868 -0.031 0.000 0.899 667 T HN 0.421 nan 8.240 nan 0.000 0.491 668 A N 1.927 124.672 122.820 -0.125 0.000 1.877 668 A HA 0.104 4.461 4.320 0.062 0.000 0.216 668 A C 2.317 179.782 177.584 -0.199 0.000 1.186 668 A CA 1.375 53.342 52.037 -0.116 0.000 0.620 668 A CB -0.820 18.156 19.000 -0.041 0.000 0.822 668 A HN 0.574 nan 8.150 nan 0.000 0.443 669 I N -0.283 120.060 120.570 -0.378 0.000 2.202 669 I HA -0.241 3.967 4.170 0.062 0.000 0.242 669 I C 2.986 178.902 176.117 -0.335 0.000 1.091 669 I CA 0.953 61.962 61.300 -0.486 0.000 1.368 669 I CB -0.430 36.975 38.000 -0.991 0.000 1.058 669 I HN 0.343 nan 8.210 nan 0.000 0.410 670 A N 1.189 123.858 122.820 -0.252 0.000 1.892 670 A HA -0.251 4.107 4.320 0.062 0.000 0.218 670 A C 2.125 179.682 177.584 -0.045 0.000 1.188 670 A CA 2.119 54.114 52.037 -0.070 0.000 0.631 670 A CB -0.802 18.199 19.000 0.001 0.000 0.822 670 A HN 0.439 nan 8.150 nan 0.000 0.447 671 N N -0.481 118.183 118.700 -0.059 0.000 2.166 671 N HA -0.134 4.643 4.740 0.062 0.000 0.186 671 N C 1.632 177.128 175.510 -0.024 0.000 1.019 671 N CA 1.595 54.625 53.050 -0.033 0.000 0.856 671 N CB -0.389 38.076 38.487 -0.038 0.000 0.993 671 N HN 0.460 nan 8.380 nan 0.000 0.426 672 L N 1.738 122.929 121.223 -0.053 0.000 2.109 672 L HA 0.005 4.383 4.340 0.062 0.000 0.207 672 L C 1.663 178.553 176.870 0.033 0.000 1.086 672 L CA 1.650 56.472 54.840 -0.029 0.000 0.760 672 L CB -0.323 41.679 42.059 -0.095 0.000 0.910 672 L HN -0.095 nan 8.230 nan 0.000 0.437 673 K N -0.359 120.047 120.400 0.010 0.000 2.515 673 K HA -0.073 4.284 4.320 0.062 0.000 0.196 673 K C 1.616 178.260 176.600 0.074 0.000 1.038 673 K CA 0.468 56.790 56.287 0.058 0.000 0.967 673 K CB 0.011 32.540 32.500 0.049 0.000 0.780 673 K HN 0.358 nan 8.250 nan 0.000 0.483 674 K N -0.163 120.271 120.400 0.057 0.000 2.439 674 K HA -0.048 4.310 4.320 0.062 0.000 0.197 674 K C 1.600 178.241 176.600 0.068 0.000 1.041 674 K CA 0.597 56.915 56.287 0.052 0.000 0.970 674 K CB 0.105 32.625 32.500 0.034 0.000 0.773 674 K HN 0.180 nan 8.250 nan 0.000 0.479 675 c N 0.494 119.160 118.600 0.110 0.000 2.611 675 c HA 0.109 4.716 4.570 0.062 0.000 0.282 675 c C 1.286 175.482 174.090 0.177 0.000 1.321 675 c CA -0.157 56.260 56.329 0.146 0.000 1.747 675 c CB -0.057 42.609 42.510 0.259 0.000 2.124 675 c HN 0.282 nan 8.230 nan 0.000 0.531 682 E N 1.382 121.589 120.200 0.011 0.000 1.985 682 E HA 0.527 4.915 4.350 0.062 0.000 0.268 682 E C 0.620 177.212 176.600 -0.014 0.000 1.219 682 E CA 0.722 57.123 56.400 0.002 0.000 0.942 682 E CB 0.530 30.233 29.700 0.004 0.000 1.045 682 E HN 0.353 nan 8.360 nan 0.000 0.413 683 A N 3.082 125.882 122.820 -0.034 0.000 2.940 683 A HA 0.409 4.766 4.320 0.062 0.000 0.210 683 A C 0.209 177.743 177.584 -0.083 0.000 2.267 683 A CA 0.269 52.271 52.037 -0.059 0.000 1.544 683 A CB -0.187 18.770 19.000 -0.072 0.000 1.180 683 A HN 0.987 nan 8.150 nan 0.000 0.403 684 c N -1.176 117.348 118.600 -0.127 0.000 1.500 684 c HA 0.044 4.652 4.570 0.062 0.000 0.228 684 c C 1.470 175.431 174.090 -0.216 0.000 0.664 684 c CA -0.219 56.021 56.329 -0.148 0.000 3.225 684 c CB -1.971 40.498 42.510 -0.068 0.000 1.911 684 c HN 1.803 nan 8.230 nan 0.000 0.319 685 A N 4.590 127.146 122.820 -0.440 0.000 2.168 685 A HA 0.343 4.700 4.320 0.062 0.000 0.215 685 A C 0.594 177.755 177.584 -0.704 0.000 1.152 685 A CA 1.593 53.244 52.037 -0.644 0.000 0.716 685 A CB -0.156 18.313 19.000 -0.885 0.000 0.794 685 A HN 0.969 nan 8.150 nan 0.000 0.465 686 F N 0.000 119.933 119.950 -0.029 0.000 2.286 686 F HA 0.000 4.564 4.527 0.062 0.000 0.279 686 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 686 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574