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 3ci8_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 0.000 175.875 175.900 -0.042 0.000 1.272 342 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 342 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 343 T N 2.124 116.897 114.554 0.364 0.000 3.244 343 T HA 0.215 4.552 4.350 -0.023 0.000 0.254 343 T C -0.110 174.819 174.700 0.382 0.000 1.024 343 T CA -0.063 62.418 62.100 0.634 0.000 0.920 343 T CB -0.392 68.680 68.868 0.340 0.000 1.042 343 T HN 0.117 nan 8.240 nan 0.000 0.572 344 R N 0.742 121.423 120.500 0.302 0.000 2.346 344 R HA 0.608 4.935 4.340 -0.023 0.000 0.311 344 R C -1.385 175.029 176.300 0.190 0.000 0.983 344 R CA -0.406 55.787 56.100 0.155 0.000 0.880 344 R CB 1.134 31.460 30.300 0.043 0.000 1.100 344 R HN 0.089 nan 8.270 nan 0.000 0.453 345 V N 5.218 125.197 119.914 0.109 0.000 2.513 345 V HA 0.328 4.435 4.120 -0.023 0.000 0.299 345 V C -0.511 175.612 176.094 0.048 0.000 1.035 345 V CA -0.764 61.607 62.300 0.117 0.000 0.889 345 V CB 2.037 33.950 31.823 0.150 0.000 0.988 345 V HN 0.559 nan 8.190 nan 0.000 0.440 346 V N 4.532 124.473 119.914 0.046 0.000 2.350 346 V HA 0.315 4.421 4.120 -0.023 0.000 0.276 346 V C -0.262 175.863 176.094 0.052 0.000 1.028 346 V CA -0.569 61.739 62.300 0.014 0.000 0.860 346 V CB 1.297 33.104 31.823 -0.026 0.000 0.990 346 V HN 0.837 nan 8.190 nan 0.000 0.453 347 W N 4.993 126.221 121.300 -0.120 0.000 2.376 347 W HA 0.417 5.068 4.660 -0.015 0.000 0.322 347 W C -0.380 176.112 176.519 -0.045 0.000 1.160 347 W CA -0.687 56.620 57.345 -0.063 0.000 1.218 347 W CB 1.777 31.189 29.460 -0.079 0.000 1.205 347 W HN 0.568 nan 8.180 nan 0.000 0.559 348 c N 5.659 124.087 118.600 -0.286 0.000 2.255 348 c HA 0.706 5.263 4.570 -0.023 0.000 0.326 348 c C 0.398 174.495 174.090 0.011 0.000 1.258 348 c CA -0.280 55.968 56.329 -0.134 0.000 1.676 348 c CB -0.917 41.458 42.510 -0.225 0.000 2.314 348 c HN 0.570 nan 8.230 nan 0.000 0.509 349 A N 5.191 128.068 122.820 0.095 0.000 2.310 349 A HA 0.662 4.969 4.320 -0.023 0.000 0.299 349 A C -0.493 177.104 177.584 0.022 0.000 1.147 349 A CA -0.304 51.805 52.037 0.120 0.000 0.818 349 A CB 0.702 19.782 19.000 0.134 0.000 1.096 349 A HN 0.795 nan 8.150 nan 0.000 0.495 350 V N 2.875 122.797 119.914 0.013 0.000 2.318 350 V HA 0.611 4.717 4.120 -0.023 0.000 0.271 350 V C 0.880 176.942 176.094 -0.053 0.000 1.030 350 V CA 0.895 63.167 62.300 -0.046 0.000 0.844 350 V CB -0.260 31.524 31.823 -0.064 0.000 1.015 350 V HN 1.935 nan 8.190 nan 0.000 0.460 351 G N 7.293 116.055 108.800 -0.063 0.000 2.795 351 G HA2 -0.114 3.832 3.960 -0.023 0.000 0.664 351 G HA3 -0.114 3.832 3.960 -0.023 0.000 0.664 351 G C -1.899 172.985 174.900 -0.026 0.000 1.381 351 G CA -0.303 44.759 45.100 -0.063 0.000 0.853 351 G HN 0.534 nan 8.290 nan 0.000 0.545 352 P HA -0.004 nan 4.420 nan 0.000 0.216 352 P C 1.464 178.772 177.300 0.015 0.000 1.150 352 P CA 1.948 65.045 63.100 -0.005 0.000 0.837 352 P CB 0.046 31.739 31.700 -0.012 0.000 0.786 353 E N -0.438 119.775 120.200 0.022 0.000 2.158 353 E HA -0.098 4.239 4.350 -0.023 0.000 0.191 353 E C 1.899 178.539 176.600 0.067 0.000 0.982 353 E CA 0.591 57.019 56.400 0.045 0.000 0.823 353 E CB -0.265 29.467 29.700 0.054 0.000 0.766 353 E HN 0.418 nan 8.360 nan 0.000 0.468 354 E N 0.933 121.174 120.200 0.068 0.000 2.216 354 E HA -0.165 4.171 4.350 -0.023 0.000 0.192 354 E C 2.091 178.754 176.600 0.105 0.000 0.988 354 E CA 0.404 56.865 56.400 0.101 0.000 0.834 354 E CB 0.091 29.854 29.700 0.104 0.000 0.772 354 E HN 0.228 nan 8.360 nan 0.000 0.479 355 Q N 1.542 121.383 119.800 0.069 0.000 2.050 355 Q HA -0.246 4.080 4.340 -0.023 0.000 0.202 355 Q C 2.141 178.173 176.000 0.053 0.000 0.980 355 Q CA 1.860 57.697 55.803 0.056 0.000 0.840 355 Q CB 0.026 28.779 28.738 0.025 0.000 0.898 355 Q HN -0.042 nan 8.270 nan 0.000 0.424 356 K N 1.014 121.444 120.400 0.049 0.000 2.032 356 K HA -0.207 4.099 4.320 -0.023 0.000 0.209 356 K C 2.007 178.648 176.600 0.069 0.000 1.048 356 K CA 2.017 58.331 56.287 0.046 0.000 0.927 356 K CB -0.282 32.243 32.500 0.042 0.000 0.712 356 K HN 0.094 nan 8.250 nan 0.000 0.441 357 K N 0.000 120.463 120.400 0.105 0.000 2.063 357 K HA -0.177 4.129 4.320 -0.023 0.000 0.208 357 K C 2.243 178.949 176.600 0.177 0.000 1.048 357 K CA 1.625 58.010 56.287 0.163 0.000 0.928 357 K CB -0.535 32.074 32.500 0.181 0.000 0.713 357 K HN 0.395 nan 8.250 nan 0.000 0.442 358 c N 1.462 120.164 118.600 0.169 0.000 2.413 358 c HA -0.108 4.448 4.570 -0.023 0.000 0.276 358 c C 2.614 176.722 174.090 0.030 0.000 1.248 358 c CA 1.251 57.684 56.329 0.174 0.000 1.742 358 c CB -0.778 41.831 42.510 0.164 0.000 2.017 358 c HN 0.559 nan 8.230 nan 0.000 0.481 359 Q N -0.388 119.412 119.800 0.000 0.000 2.096 359 Q HA -0.262 4.065 4.340 -0.023 0.000 0.204 359 Q C 2.357 178.287 176.000 -0.117 0.000 0.982 359 Q CA 2.013 57.782 55.803 -0.057 0.000 0.850 359 Q CB -0.186 28.532 28.738 -0.032 0.000 0.901 359 Q HN 0.750 nan 8.270 nan 0.000 0.422 360 Q N -0.812 118.913 119.800 -0.125 0.000 2.050 360 Q HA -0.198 4.128 4.340 -0.023 0.000 0.202 360 Q C 1.762 177.409 176.000 -0.588 0.000 0.980 360 Q CA 1.286 56.935 55.803 -0.257 0.000 0.840 360 Q CB -0.276 28.381 28.738 -0.136 0.000 0.898 360 Q HN 0.482 nan 8.270 nan 0.000 0.424 361 W N 1.027 121.754 121.300 -0.955 0.000 2.358 361 W HA -0.149 4.506 4.660 -0.008 0.000 0.303 361 W C 2.449 178.584 176.519 -0.640 0.000 1.208 361 W CA 1.464 58.090 57.345 -1.199 0.000 1.274 361 W CB -0.811 28.249 29.460 -0.667 0.000 1.138 361 W HN 0.015 nan 8.180 nan 0.000 0.515 362 S N -0.132 115.349 115.700 -0.365 0.000 2.359 362 S HA -0.319 4.137 4.470 -0.023 0.000 0.224 362 S C 2.010 176.463 174.600 -0.244 0.000 1.035 362 S CA 2.008 59.997 58.200 -0.353 0.000 1.018 362 S CB -0.662 62.393 63.200 -0.240 0.000 0.876 362 S HN 0.564 nan 8.310 nan 0.000 0.448 363 Q N -0.164 119.506 119.800 -0.217 0.000 2.020 363 Q HA -0.161 4.166 4.340 -0.023 0.000 0.202 363 Q C 2.213 178.134 176.000 -0.132 0.000 0.982 363 Q CA 1.616 57.328 55.803 -0.153 0.000 0.838 363 Q CB -0.268 28.386 28.738 -0.140 0.000 0.899 363 Q HN 0.453 nan 8.270 nan 0.000 0.423 364 Q N 0.128 119.796 119.800 -0.220 0.000 2.226 364 Q HA -0.103 4.224 4.340 -0.023 0.000 0.204 364 Q C 2.056 178.125 176.000 0.114 0.000 0.975 364 Q CA 1.605 57.348 55.803 -0.101 0.000 0.866 364 Q CB -0.154 28.377 28.738 -0.346 0.000 0.915 364 Q HN 0.522 nan 8.270 nan 0.000 0.440 365 S N -1.259 114.458 115.700 0.029 0.000 2.593 365 S HA 0.220 4.676 4.470 -0.023 0.000 0.217 365 S C 1.250 175.890 174.600 0.066 0.000 0.966 365 S CA 0.429 58.716 58.200 0.145 0.000 0.914 365 S CB 0.031 63.256 63.200 0.042 0.000 0.776 365 S HN 0.418 nan 8.310 nan 0.000 0.523 366 G N 1.067 109.879 108.800 0.019 0.000 2.273 366 G HA2 -0.301 3.646 3.960 -0.023 0.000 0.280 366 G HA3 -0.301 3.646 3.960 -0.023 0.000 0.280 366 G C 0.247 175.141 174.900 -0.010 0.000 1.047 366 G CA 0.274 45.382 45.100 0.012 0.000 0.869 366 G HN 0.667 nan 8.290 nan 0.000 0.502 367 Q N -2.351 117.417 119.800 -0.054 0.000 2.494 367 Q HA -0.182 4.145 4.340 -0.023 0.000 0.266 367 Q C 1.433 177.399 176.000 -0.056 0.000 1.053 367 Q CA 1.397 57.156 55.803 -0.073 0.000 1.029 367 Q CB -1.445 27.262 28.738 -0.052 0.000 1.423 367 Q HN 0.642 nan 8.270 nan 0.000 0.516 368 N N -1.207 117.469 118.700 -0.040 0.000 2.409 368 N HA 0.045 4.772 4.740 -0.023 0.000 0.179 368 N C -0.212 175.255 175.510 -0.072 0.000 1.032 368 N CA 0.831 53.880 53.050 -0.002 0.000 0.898 368 N CB 0.623 39.150 38.487 0.066 0.000 0.971 368 N HN 0.133 nan 8.380 nan 0.000 0.441 369 V N 0.598 120.386 119.914 -0.211 0.000 2.531 369 V HA 0.406 4.513 4.120 -0.023 0.000 0.301 369 V C 0.022 175.923 176.094 -0.322 0.000 1.034 369 V CA -0.700 61.383 62.300 -0.361 0.000 0.865 369 V CB 1.790 33.063 31.823 -0.917 0.000 0.995 369 V HN 0.159 nan 8.190 nan 0.000 0.424 370 T N 0.864 115.295 114.554 -0.204 0.000 2.910 370 T HA 0.711 5.047 4.350 -0.023 0.000 0.287 370 T C -0.476 174.163 174.700 -0.101 0.000 1.050 370 T CA -0.706 61.304 62.100 -0.150 0.000 1.011 370 T CB 1.821 70.631 68.868 -0.097 0.000 1.195 370 T HN 0.610 nan 8.240 nan 0.000 0.540 371 c N 0.936 119.498 118.600 -0.063 0.000 2.507 371 c HA 0.967 5.523 4.570 -0.023 0.000 0.319 371 c C 0.365 174.449 174.090 -0.011 0.000 1.208 371 c CA -0.717 55.608 56.329 -0.007 0.000 1.619 371 c CB 0.583 43.094 42.510 0.003 0.000 2.230 371 c HN 1.225 nan 8.230 nan 0.000 0.492 372 A N 1.866 124.687 122.820 0.001 0.000 2.401 372 A HA 0.922 5.229 4.320 -0.023 0.000 0.310 372 A C -0.448 177.126 177.584 -0.017 0.000 1.075 372 A CA -0.241 51.780 52.037 -0.027 0.000 0.746 372 A CB 1.143 20.111 19.000 -0.054 0.000 1.277 372 A HN 0.810 nan 8.150 nan 0.000 0.425 373 T N 0.684 115.219 114.554 -0.031 0.000 2.893 373 T HA 0.795 5.132 4.350 -0.023 0.000 0.291 373 T C -0.276 174.391 174.700 -0.055 0.000 1.028 373 T CA 0.138 62.220 62.100 -0.030 0.000 0.995 373 T CB 1.740 70.597 68.868 -0.019 0.000 1.051 373 T HN 1.543 nan 8.240 nan 0.000 0.470 374 A N 0.872 123.653 122.820 -0.065 0.000 2.566 374 A HA 0.743 5.050 4.320 -0.023 0.000 0.292 374 A C 0.852 178.384 177.584 -0.086 0.000 1.112 374 A CA -0.650 51.337 52.037 -0.084 0.000 0.707 374 A CB 1.233 20.165 19.000 -0.113 0.000 1.302 374 A HN 0.641 nan 8.150 nan 0.000 0.409 375 S N -0.390 115.257 115.700 -0.088 0.000 2.446 375 S HA 0.100 4.556 4.470 -0.023 0.000 0.225 375 S C 0.974 175.505 174.600 -0.114 0.000 1.016 375 S CA 1.434 59.579 58.200 -0.092 0.000 0.943 375 S CB -0.162 62.992 63.200 -0.076 0.000 0.786 375 S HN 1.240 nan 8.310 nan 0.000 0.508 376 T N -2.523 111.959 114.554 -0.120 0.000 2.887 376 T HA 0.387 4.724 4.350 -0.023 0.000 0.292 376 T C 0.803 175.393 174.700 -0.183 0.000 1.087 376 T CA -0.566 61.452 62.100 -0.137 0.000 1.009 376 T CB 1.362 70.171 68.868 -0.097 0.000 1.203 376 T HN -0.175 nan 8.240 nan 0.000 0.518 377 T N 0.850 115.250 114.554 -0.258 0.000 2.821 377 T HA -0.066 4.270 4.350 -0.023 0.000 0.267 377 T C 1.363 175.858 174.700 -0.341 0.000 1.046 377 T CA 1.407 63.268 62.100 -0.399 0.000 1.139 377 T CB -0.519 67.824 68.868 -0.875 0.000 0.871 377 T HN 0.666 nan 8.240 nan 0.000 0.454 378 D N 1.311 121.565 120.400 -0.242 0.000 2.149 378 D HA -0.095 4.532 4.640 -0.023 0.000 0.198 378 D C 1.859 177.982 176.300 -0.295 0.000 0.990 378 D CA 0.995 54.928 54.000 -0.112 0.000 0.839 378 D CB -0.308 40.562 40.800 0.117 0.000 0.948 378 D HN 0.297 nan 8.370 nan 0.000 0.460 379 D N -0.508 119.751 120.400 -0.236 0.000 2.149 379 D HA -0.068 4.558 4.640 -0.023 0.000 0.201 379 D C 2.108 178.254 176.300 -0.256 0.000 0.972 379 D CA 0.359 54.209 54.000 -0.251 0.000 0.835 379 D CB -0.394 40.306 40.800 -0.166 0.000 0.966 379 D HN 0.180 nan 8.370 nan 0.000 0.476 380 c N 0.315 118.776 118.600 -0.231 0.000 2.440 380 c HA -0.006 4.550 4.570 -0.023 0.000 0.278 380 c C 2.783 176.728 174.090 -0.242 0.000 1.295 380 c CA 0.009 56.208 56.329 -0.218 0.000 1.738 380 c CB -0.862 41.524 42.510 -0.206 0.000 1.987 380 c HN 0.335 nan 8.230 nan 0.000 0.492 381 I N -0.016 120.394 120.570 -0.267 0.000 2.286 381 I HA -0.165 3.992 4.170 -0.023 0.000 0.248 381 I C 2.360 178.293 176.117 -0.307 0.000 1.115 381 I CA 1.315 62.469 61.300 -0.245 0.000 1.392 381 I CB -0.388 37.513 38.000 -0.164 0.000 1.065 381 I HN 0.137 nan 8.210 nan 0.000 0.418 382 V N 1.074 120.716 119.914 -0.453 0.000 2.427 382 V HA -0.249 3.857 4.120 -0.023 0.000 0.248 382 V C 2.345 178.286 176.094 -0.255 0.000 1.051 382 V CA 1.529 63.566 62.300 -0.439 0.000 1.048 382 V CB -0.400 31.104 31.823 -0.532 0.000 0.666 382 V HN 0.371 nan 8.190 nan 0.000 0.456 383 L N -0.514 120.576 121.223 -0.221 0.000 2.083 383 L HA -0.135 4.192 4.340 -0.023 0.000 0.209 383 L C 2.436 179.218 176.870 -0.145 0.000 1.083 383 L CA 1.051 55.793 54.840 -0.163 0.000 0.752 383 L CB -0.691 41.278 42.059 -0.150 0.000 0.899 383 L HN 0.215 nan 8.230 nan 0.000 0.433 384 V N 0.045 119.862 119.914 -0.161 0.000 2.427 384 V HA -0.255 3.852 4.120 -0.023 0.000 0.248 384 V C 2.377 178.406 176.094 -0.108 0.000 1.051 384 V CA 1.439 63.658 62.300 -0.136 0.000 1.048 384 V CB -0.369 31.363 31.823 -0.153 0.000 0.666 384 V HN 0.348 nan 8.190 nan 0.000 0.456 385 L N -0.535 120.618 121.223 -0.116 0.000 2.141 385 L HA -0.142 4.184 4.340 -0.023 0.000 0.209 385 L C 2.523 179.349 176.870 -0.074 0.000 1.094 385 L CA 1.519 56.308 54.840 -0.085 0.000 0.763 385 L CB -0.503 41.505 42.059 -0.084 0.000 0.908 385 L HN 0.264 nan 8.230 nan 0.000 0.437 386 K N -0.267 120.080 120.400 -0.089 0.000 2.296 386 K HA 0.027 4.333 4.320 -0.023 0.000 0.200 386 K C 1.289 177.851 176.600 -0.063 0.000 1.048 386 K CA 0.747 56.990 56.287 -0.073 0.000 0.966 386 K CB 0.077 32.527 32.500 -0.083 0.000 0.754 386 K HN 0.432 nan 8.250 nan 0.000 0.466 387 G N 1.725 110.484 108.800 -0.069 0.000 2.141 387 G HA2 -0.264 3.682 3.960 -0.023 0.000 0.242 387 G HA3 -0.264 3.682 3.960 -0.023 0.000 0.242 387 G C 0.373 175.235 174.900 -0.064 0.000 0.982 387 G CA 0.387 45.451 45.100 -0.060 0.000 0.662 387 G HN 0.431 nan 8.290 nan 0.000 0.527 388 E N -0.184 119.972 120.200 -0.075 0.000 2.442 388 E HA 0.480 4.816 4.350 -0.023 0.000 0.195 388 E C 1.197 177.749 176.600 -0.079 0.000 1.030 388 E CA 0.730 57.086 56.400 -0.074 0.000 0.869 388 E CB 0.386 30.040 29.700 -0.076 0.000 0.857 388 E HN 0.893 nan 8.360 nan 0.000 0.505 389 A N 0.233 122.999 122.820 -0.090 0.000 2.556 389 A HA 0.351 4.657 4.320 -0.023 0.000 0.294 389 A C -0.584 176.938 177.584 -0.103 0.000 1.091 389 A CA -0.741 51.236 52.037 -0.100 0.000 0.704 389 A CB 1.455 20.374 19.000 -0.135 0.000 1.300 389 A HN -0.120 nan 8.150 nan 0.000 0.406 390 D N -0.198 120.141 120.400 -0.102 0.000 2.431 390 D HA 0.427 5.053 4.640 -0.023 0.000 0.235 390 D C 0.699 176.899 176.300 -0.168 0.000 0.980 390 D CA 1.672 55.623 54.000 -0.082 0.000 0.912 390 D CB 0.810 41.616 40.800 0.010 0.000 1.056 390 D HN 0.837 nan 8.370 nan 0.000 0.494 391 A N 0.218 122.832 122.820 -0.344 0.000 2.602 391 A HA 0.738 5.044 4.320 -0.023 0.000 0.290 391 A C -1.712 175.177 177.584 -1.158 0.000 1.114 391 A CA -0.707 50.978 52.037 -0.586 0.000 0.683 391 A CB 1.402 20.105 19.000 -0.495 0.000 1.281 391 A HN 0.161 nan 8.150 nan 0.000 0.416 392 L N -1.451 119.164 121.223 -1.013 0.000 2.794 392 L HA 0.717 5.043 4.340 -0.023 0.000 0.261 392 L C -1.304 175.409 176.870 -0.260 0.000 0.989 392 L CA -0.902 53.410 54.840 -0.880 0.000 0.900 392 L CB 1.826 43.589 42.059 -0.493 0.000 1.473 392 L HN 0.682 nan 8.230 nan 0.000 0.414 393 N N 1.342 120.074 118.700 0.052 0.000 2.455 393 N HA 0.758 5.484 4.740 -0.023 0.000 0.280 393 N C -1.497 174.079 175.510 0.110 0.000 1.055 393 N CA -0.204 52.948 53.050 0.171 0.000 0.961 393 N CB 1.131 39.726 38.487 0.180 0.000 1.121 393 N HN 0.732 nan 8.380 nan 0.000 0.476 394 L N 1.197 122.494 121.223 0.123 0.000 2.371 394 L HA 0.443 4.769 4.340 -0.023 0.000 0.262 394 L C -0.250 176.586 176.870 -0.058 0.000 1.006 394 L CA -1.201 53.698 54.840 0.099 0.000 0.818 394 L CB 1.974 44.116 42.059 0.138 0.000 1.354 394 L HN 0.562 nan 8.230 nan 0.000 0.415 395 D N 0.189 120.441 120.400 -0.246 0.000 2.313 395 D HA 0.251 4.877 4.640 -0.023 0.000 0.247 395 D C 1.268 177.567 176.300 -0.000 0.000 1.094 395 D CA 0.370 53.996 54.000 -0.623 0.000 0.925 395 D CB 1.884 42.350 40.800 -0.557 0.000 1.188 395 D HN 0.604 nan 8.370 nan 0.000 0.430 396 G N 1.917 110.835 108.800 0.196 0.000 2.547 396 G HA2 -0.321 3.626 3.960 -0.023 0.000 0.221 396 G HA3 -0.321 3.626 3.960 -0.023 0.000 0.221 396 G C 1.406 176.539 174.900 0.388 0.000 1.140 396 G CA 0.950 46.277 45.100 0.378 0.000 0.760 396 G HN 0.641 nan 8.290 nan 0.000 0.583 397 G N -0.367 108.571 108.800 0.232 0.000 2.442 397 G HA2 -0.169 3.778 3.960 -0.023 0.000 0.219 397 G HA3 -0.169 3.778 3.960 -0.023 0.000 0.219 397 G C 1.580 176.544 174.900 0.107 0.000 1.141 397 G CA 1.080 46.238 45.100 0.098 0.000 0.763 397 G HN 0.489 nan 8.290 nan 0.000 0.554 398 Y N 0.105 120.502 120.300 0.162 0.000 2.475 398 Y HA 0.284 4.820 4.550 -0.024 0.000 0.289 398 Y C 2.542 178.517 175.900 0.126 0.000 1.121 398 Y CA -0.525 57.649 58.100 0.123 0.000 1.257 398 Y CB -0.211 38.289 38.460 0.066 0.000 1.026 398 Y HN 0.136 nan 8.280 nan 0.000 0.555 399 I N -1.185 119.568 120.570 0.304 0.000 2.394 399 I HA -0.333 3.824 4.170 -0.023 0.000 0.251 399 I C 2.202 178.458 176.117 0.231 0.000 1.136 399 I CA 1.413 62.861 61.300 0.246 0.000 1.425 399 I CB -0.321 37.865 38.000 0.311 0.000 1.079 399 I HN 0.198 nan 8.210 nan 0.000 0.425 400 Y N 1.398 121.803 120.300 0.176 0.000 2.220 400 Y HA -0.240 4.296 4.550 -0.023 0.000 0.291 400 Y C 2.628 178.526 175.900 -0.003 0.000 1.129 400 Y CA 1.985 60.176 58.100 0.150 0.000 1.161 400 Y CB -0.332 38.183 38.460 0.093 0.000 0.997 400 Y HN 0.019 nan 8.280 nan 0.000 0.522 401 T N 0.582 115.233 114.554 0.160 0.000 2.737 401 T HA -0.175 4.162 4.350 -0.023 0.000 0.265 401 T C 2.112 176.777 174.700 -0.059 0.000 1.038 401 T CA 1.519 63.655 62.100 0.061 0.000 1.144 401 T CB -0.772 68.221 68.868 0.208 0.000 0.866 401 T HN 0.479 nan 8.240 nan 0.000 0.434 402 A N 1.338 124.146 122.820 -0.020 0.000 1.933 402 A HA 0.108 4.414 4.320 -0.023 0.000 0.218 402 A C 2.613 180.040 177.584 -0.262 0.000 1.175 402 A CA 1.860 53.853 52.037 -0.073 0.000 0.628 402 A CB -1.330 17.650 19.000 -0.032 0.000 0.814 402 A HN 0.517 nan 8.150 nan 0.000 0.444 403 G N -0.432 108.041 108.800 -0.545 0.000 2.432 403 G HA2 -0.197 3.750 3.960 -0.023 0.000 0.219 403 G HA3 -0.197 3.750 3.960 -0.023 0.000 0.219 403 G C 1.573 175.868 174.900 -1.008 0.000 1.135 403 G CA 0.891 45.298 45.100 -1.156 0.000 0.767 403 G HN 0.495 nan 8.290 nan 0.000 0.550 404 K N -0.241 119.707 120.400 -0.754 0.000 2.280 404 K HA -0.034 4.273 4.320 -0.023 0.000 0.202 404 K C 1.731 178.202 176.600 -0.215 0.000 1.047 404 K CA 0.707 56.758 56.287 -0.393 0.000 0.942 404 K CB -0.192 32.107 32.500 -0.335 0.000 0.739 404 K HN 0.355 nan 8.250 nan 0.000 0.457 405 c N 0.213 118.700 118.600 -0.187 0.000 2.754 405 c HA 0.252 4.808 4.570 -0.023 0.000 0.276 405 c C 1.397 175.439 174.090 -0.079 0.000 1.264 405 c CA 0.064 56.346 56.329 -0.077 0.000 1.700 405 c CB -0.609 41.909 42.510 0.012 0.000 1.885 405 c HN 0.712 nan 8.230 nan 0.000 0.607 406 G N 0.797 109.522 108.800 -0.125 0.000 2.157 406 G HA2 -0.194 3.752 3.960 -0.023 0.000 0.239 406 G HA3 -0.194 3.752 3.960 -0.023 0.000 0.239 406 G C 0.025 174.885 174.900 -0.067 0.000 0.982 406 G CA -0.279 44.777 45.100 -0.074 0.000 0.650 406 G HN 0.493 nan 8.290 nan 0.000 0.527 407 L N 0.794 121.957 121.223 -0.100 0.000 2.417 407 L HA 0.622 4.948 4.340 -0.023 0.000 0.268 407 L C 1.078 177.919 176.870 -0.049 0.000 1.158 407 L CA -0.568 54.230 54.840 -0.070 0.000 0.819 407 L CB 1.297 43.309 42.059 -0.078 0.000 1.112 407 L HN 0.288 nan 8.230 nan 0.000 0.458 408 V N 0.112 120.021 119.914 -0.009 0.000 2.864 408 V HA 0.619 4.725 4.120 -0.023 0.000 0.314 408 V C -2.558 173.544 176.094 0.014 0.000 1.073 408 V CA -2.380 59.939 62.300 0.032 0.000 0.956 408 V CB 1.612 33.465 31.823 0.050 0.000 1.023 408 V HN 0.553 nan 8.190 nan 0.000 0.435 409 P HA 0.270 nan 4.420 nan 0.000 0.276 409 P C 0.217 177.499 177.300 -0.030 0.000 1.235 409 P CA 0.060 63.108 63.100 -0.086 0.000 0.772 409 P CB 1.928 33.480 31.700 -0.247 0.000 0.871 410 V N 3.475 123.385 119.914 -0.006 0.000 2.911 410 V HA 0.212 4.319 4.120 -0.023 0.000 0.237 410 V C 0.876 177.010 176.094 0.067 0.000 1.156 410 V CA 0.874 63.203 62.300 0.049 0.000 1.180 410 V CB -0.099 31.775 31.823 0.084 0.000 0.932 410 V HN 0.401 nan 8.190 nan 0.000 0.483 411 L N -0.528 120.744 121.223 0.081 0.000 2.505 411 L HA 0.798 5.124 4.340 -0.023 0.000 0.259 411 L C -0.928 176.007 176.870 0.110 0.000 0.952 411 L CA -0.457 54.447 54.840 0.107 0.000 0.840 411 L CB 2.139 44.292 42.059 0.157 0.000 1.358 411 L HN 0.124 nan 8.230 nan 0.000 0.409 412 A N 1.313 124.201 122.820 0.113 0.000 2.340 412 A HA 0.651 4.957 4.320 -0.023 0.000 0.331 412 A C -0.580 177.088 177.584 0.140 0.000 1.140 412 A CA -0.545 51.583 52.037 0.153 0.000 0.801 412 A CB 0.984 20.123 19.000 0.232 0.000 1.234 412 A HN 0.730 nan 8.150 nan 0.000 0.469 413 E N 0.739 121.039 120.200 0.167 0.000 2.414 413 E HA 0.063 4.399 4.350 -0.023 0.000 0.263 413 E C -0.591 176.018 176.600 0.016 0.000 1.000 413 E CA 0.341 56.776 56.400 0.059 0.000 0.914 413 E CB 0.499 30.255 29.700 0.093 0.000 0.948 413 E HN 0.595 nan 8.360 nan 0.000 0.444 414 N N 2.031 120.681 118.700 -0.084 0.000 2.461 414 N HA 0.143 4.870 4.740 -0.023 0.000 0.284 414 N C -0.789 174.645 175.510 -0.128 0.000 1.049 414 N CA -0.557 52.449 53.050 -0.073 0.000 0.889 414 N CB 1.122 39.575 38.487 -0.058 0.000 1.365 414 N HN 0.391 nan 8.380 nan 0.000 0.499 415 R N 1.498 121.934 120.500 -0.106 0.000 2.606 415 R HA 0.381 4.708 4.340 -0.023 0.000 0.249 415 R C -0.282 175.959 176.300 -0.097 0.000 1.127 415 R CA -0.857 55.168 56.100 -0.125 0.000 1.133 415 R CB 0.638 30.860 30.300 -0.130 0.000 1.243 415 R HN 0.299 nan 8.270 nan 0.000 0.558 416 K N 0.619 120.961 120.400 -0.097 0.000 2.295 416 K HA 0.194 4.500 4.320 -0.023 0.000 0.270 416 K C -0.694 175.863 176.600 -0.072 0.000 1.011 416 K CA -0.458 55.782 56.287 -0.078 0.000 0.953 416 K CB 0.921 33.374 32.500 -0.078 0.000 0.956 416 K HN 0.781 nan 8.250 nan 0.000 0.477 417 S N -0.121 115.550 115.700 -0.049 0.000 2.595 417 S HA 0.249 4.706 4.470 -0.023 0.000 0.281 417 S C 0.260 174.841 174.600 -0.031 0.000 1.117 417 S CA -0.730 57.448 58.200 -0.036 0.000 0.873 417 S CB 1.707 64.909 63.200 0.003 0.000 1.108 417 S HN 0.634 nan 8.310 nan 0.000 0.477 418 S N -0.129 115.548 115.700 -0.039 0.000 2.535 418 S HA 0.268 4.724 4.470 -0.023 0.000 0.214 418 S C 0.431 175.009 174.600 -0.038 0.000 0.980 418 S CA -0.245 57.930 58.200 -0.042 0.000 0.907 418 S CB -0.189 62.977 63.200 -0.057 0.000 0.790 418 S HN 0.676 nan 8.310 nan 0.000 0.510 419 K N 0.657 121.041 120.400 -0.026 0.000 2.221 419 K HA 0.303 4.609 4.320 -0.023 0.000 0.243 419 K C -0.454 176.161 176.600 0.025 0.000 0.968 419 K CA -0.426 55.822 56.287 -0.066 0.000 0.846 419 K CB 0.592 33.022 32.500 -0.116 0.000 1.141 419 K HN 0.221 nan 8.250 nan 0.000 0.434 420 H N -0.912 118.142 119.070 -0.026 0.000 3.329 420 H HA -0.214 4.328 4.556 -0.024 0.000 0.245 420 H C 1.206 176.521 175.328 -0.021 0.000 1.099 420 H CA 1.318 57.354 56.048 -0.020 0.000 1.186 420 H CB -1.621 28.130 29.762 -0.018 0.000 1.243 420 H HN 0.714 nan 8.280 nan 0.000 0.319 421 S N -0.865 114.872 115.700 0.061 0.000 2.420 421 S HA -0.263 4.193 4.470 -0.023 0.000 0.237 421 S C 2.303 176.916 174.600 0.022 0.000 1.023 421 S CA 1.229 59.445 58.200 0.027 0.000 0.991 421 S CB -0.344 62.855 63.200 -0.001 0.000 0.792 421 S HN 0.661 nan 8.310 nan 0.000 0.488 422 S N 2.348 118.061 115.700 0.022 0.000 2.359 422 S HA 0.005 4.462 4.470 -0.023 0.000 0.224 422 S C 0.950 175.565 174.600 0.026 0.000 1.035 422 S CA 0.460 58.671 58.200 0.017 0.000 1.018 422 S CB -0.996 62.212 63.200 0.013 0.000 0.876 422 S HN 0.498 nan 8.310 nan 0.000 0.448 423 L N 2.342 123.593 121.223 0.047 0.000 2.461 423 L HA 0.198 4.525 4.340 -0.023 0.000 0.272 423 L C 0.432 177.316 176.870 0.023 0.000 1.197 423 L CA -0.262 54.602 54.840 0.041 0.000 0.836 423 L CB 0.275 42.369 42.059 0.059 0.000 1.105 423 L HN 0.260 nan 8.230 nan 0.000 0.477 424 D N 0.902 121.310 120.400 0.014 0.000 2.399 424 D HA -0.046 4.581 4.640 -0.023 0.000 0.241 424 D C 0.940 177.241 176.300 0.001 0.000 1.133 424 D CA -0.072 53.933 54.000 0.007 0.000 0.890 424 D CB 1.163 41.968 40.800 0.008 0.000 1.201 424 D HN 0.616 nan 8.370 nan 0.000 0.432 425 c N 2.711 121.309 118.600 -0.004 0.000 2.398 425 c HA -0.163 4.393 4.570 -0.023 0.000 0.276 425 c C 2.575 176.658 174.090 -0.012 0.000 1.222 425 c CA 0.886 57.206 56.329 -0.014 0.000 1.746 425 c CB -0.903 41.594 42.510 -0.021 0.000 2.039 425 c HN 0.607 nan 8.230 nan 0.000 0.470 426 V N 0.782 120.697 119.914 0.001 0.000 2.688 426 V HA -0.154 3.953 4.120 -0.023 0.000 0.256 426 V C 2.038 178.139 176.094 0.011 0.000 1.084 426 V CA 2.011 64.319 62.300 0.013 0.000 1.103 426 V CB -0.494 31.344 31.823 0.025 0.000 0.688 426 V HN 0.640 nan 8.190 nan 0.000 0.480 427 L N -1.378 119.846 121.223 0.002 0.000 2.638 427 L HA 0.230 4.557 4.340 -0.023 0.000 0.232 427 L C 1.324 178.176 176.870 -0.030 0.000 1.099 427 L CA -0.040 54.799 54.840 -0.002 0.000 0.883 427 L CB 0.092 42.154 42.059 0.006 0.000 1.136 427 L HN 0.113 nan 8.230 nan 0.000 0.492 428 R N 2.227 122.700 120.500 -0.046 0.000 2.442 428 R HA 0.197 4.524 4.340 -0.023 0.000 0.291 428 R C -2.291 173.913 176.300 -0.160 0.000 1.069 428 R CA -1.512 54.521 56.100 -0.113 0.000 1.022 428 R CB 0.678 30.936 30.300 -0.071 0.000 0.976 428 R HN -0.152 nan 8.270 nan 0.000 0.443 429 P HA 0.007 nan 4.420 nan 0.000 0.270 429 P C -0.652 176.557 177.300 -0.151 0.000 1.223 429 P CA -0.109 62.861 63.100 -0.216 0.000 0.785 429 P CB 0.609 32.127 31.700 -0.303 0.000 0.923 430 T N -2.037 112.481 114.554 -0.059 0.000 2.904 430 T HA 0.216 4.553 4.350 -0.023 0.000 0.290 430 T C 0.734 175.409 174.700 -0.042 0.000 1.018 430 T CA -0.357 61.730 62.100 -0.021 0.000 1.075 430 T CB 0.868 69.769 68.868 0.055 0.000 0.986 430 T HN 0.380 nan 8.240 nan 0.000 0.523 431 E N 0.808 120.990 120.200 -0.030 0.000 2.340 431 E HA 0.367 4.704 4.350 -0.023 0.000 0.198 431 E C 1.061 177.623 176.600 -0.063 0.000 0.961 431 E CA 0.074 56.450 56.400 -0.039 0.000 0.905 431 E CB 0.243 29.925 29.700 -0.029 0.000 0.884 431 E HN 1.095 nan 8.360 nan 0.000 0.491 432 G N 1.344 110.119 108.800 -0.042 0.000 2.699 432 G HA2 -0.196 3.751 3.960 -0.023 0.000 0.686 432 G HA3 -0.196 3.751 3.960 -0.023 0.000 0.686 432 G C -0.851 174.023 174.900 -0.044 0.000 1.301 432 G CA -0.394 44.650 45.100 -0.093 0.000 0.816 432 G HN 0.210 nan 8.290 nan 0.000 0.595 433 Y N -1.575 118.653 120.300 -0.120 0.000 2.587 433 Y HA 0.837 5.376 4.550 -0.018 0.000 0.337 433 Y C 0.272 176.076 175.900 -0.160 0.000 1.065 433 Y CA -1.952 56.060 58.100 -0.146 0.000 1.126 433 Y CB 1.343 39.710 38.460 -0.155 0.000 1.279 433 Y HN 0.549 nan 8.280 nan 0.000 0.489 434 L N 3.094 124.330 121.223 0.020 0.000 2.260 434 L HA 0.597 4.924 4.340 -0.023 0.000 0.289 434 L C 0.080 176.994 176.870 0.073 0.000 1.057 434 L CA -1.031 53.763 54.840 -0.077 0.000 0.811 434 L CB 1.065 43.051 42.059 -0.121 0.000 1.184 434 L HN 0.914 nan 8.230 nan 0.000 0.429 435 A N 4.875 127.725 122.820 0.049 0.000 2.347 435 A HA 0.548 4.854 4.320 -0.023 0.000 0.287 435 A C -0.019 177.666 177.584 0.168 0.000 1.199 435 A CA -0.383 51.742 52.037 0.146 0.000 0.851 435 A CB 0.323 19.377 19.000 0.090 0.000 1.118 435 A HN 0.569 nan 8.150 nan 0.000 0.525 436 V N -0.451 119.579 119.914 0.194 0.000 3.046 436 V HA 0.963 5.070 4.120 -0.023 0.000 0.316 436 V C 0.062 176.293 176.094 0.230 0.000 1.104 436 V CA -0.600 61.811 62.300 0.185 0.000 1.006 436 V CB 1.578 33.484 31.823 0.137 0.000 1.058 436 V HN 1.476 nan 8.190 nan 0.000 0.440 437 A N 1.960 124.906 122.820 0.211 0.000 2.303 437 A HA 0.860 5.167 4.320 -0.023 0.000 0.320 437 A C -0.674 176.953 177.584 0.071 0.000 1.192 437 A CA -0.612 51.515 52.037 0.151 0.000 0.821 437 A CB 1.249 20.481 19.000 0.387 0.000 1.188 437 A HN 1.331 nan 8.150 nan 0.000 0.492 438 V N 3.211 123.113 119.914 -0.021 0.000 2.604 438 V HA 0.705 4.811 4.120 -0.023 0.000 0.305 438 V C 0.173 176.303 176.094 0.059 0.000 1.043 438 V CA -0.470 61.869 62.300 0.065 0.000 0.888 438 V CB 1.262 33.152 31.823 0.111 0.000 0.995 438 V HN 1.116 nan 8.190 nan 0.000 0.429 439 V N 1.515 121.508 119.914 0.132 0.000 3.158 439 V HA 0.782 4.888 4.120 -0.023 0.000 0.311 439 V C -0.664 175.518 176.094 0.147 0.000 1.181 439 V CA -1.337 61.023 62.300 0.100 0.000 1.054 439 V CB 2.149 34.002 31.823 0.050 0.000 1.085 439 V HN 0.663 nan 8.190 nan 0.000 0.446 440 K N 1.047 121.460 120.400 0.021 0.000 2.205 440 K HA 0.377 4.683 4.320 -0.023 0.000 0.279 440 K C 0.984 177.521 176.600 -0.106 0.000 1.027 440 K CA -0.126 56.077 56.287 -0.140 0.000 0.932 440 K CB 1.348 33.745 32.500 -0.173 0.000 1.032 440 K HN 0.829 nan 8.250 nan 0.000 0.466 441 K N 2.558 122.867 120.400 -0.153 0.000 2.063 441 K HA -0.168 4.138 4.320 -0.023 0.000 0.208 441 K C 1.291 177.845 176.600 -0.075 0.000 1.048 441 K CA 1.693 57.928 56.287 -0.087 0.000 0.928 441 K CB -0.058 32.382 32.500 -0.099 0.000 0.713 441 K HN 0.672 nan 8.250 nan 0.000 0.442 442 A N 1.336 124.094 122.820 -0.104 0.000 2.178 442 A HA -0.116 4.191 4.320 -0.023 0.000 0.218 442 A C 1.121 178.671 177.584 -0.056 0.000 1.157 442 A CA 0.855 52.846 52.037 -0.077 0.000 0.689 442 A CB -0.386 18.559 19.000 -0.091 0.000 0.787 442 A HN 0.320 nan 8.150 nan 0.000 0.465 443 N N 1.674 120.342 118.700 -0.053 0.000 3.188 443 N HA 0.096 4.822 4.740 -0.023 0.000 0.279 443 N C -0.706 174.794 175.510 -0.018 0.000 1.213 443 N CA -0.001 53.028 53.050 -0.034 0.000 1.138 443 N CB -0.284 38.183 38.487 -0.033 0.000 1.417 443 N HN 0.528 nan 8.380 nan 0.000 0.526 444 E N -0.573 119.617 120.200 -0.017 0.000 2.404 444 E HA 0.233 4.569 4.350 -0.023 0.000 0.261 444 E C 0.995 177.597 176.600 0.003 0.000 1.074 444 E CA 0.278 56.674 56.400 -0.006 0.000 0.917 444 E CB 0.465 30.160 29.700 -0.009 0.000 0.965 444 E HN 0.489 nan 8.360 nan 0.000 0.433 445 G N 1.494 110.301 108.800 0.012 0.000 2.175 445 G HA2 -0.287 3.660 3.960 -0.023 0.000 0.265 445 G HA3 -0.287 3.660 3.960 -0.023 0.000 0.265 445 G C -0.126 174.788 174.900 0.024 0.000 0.979 445 G CA 0.385 45.495 45.100 0.018 0.000 0.663 445 G HN 0.329 nan 8.290 nan 0.000 0.533 446 L N 2.356 123.596 121.223 0.028 0.000 2.265 446 L HA 0.780 5.107 4.340 -0.023 0.000 0.288 446 L C 0.685 177.596 176.870 0.070 0.000 1.058 446 L CA 0.385 55.249 54.840 0.039 0.000 0.809 446 L CB 0.969 43.047 42.059 0.031 0.000 1.179 446 L HN 0.581 nan 8.230 nan 0.000 0.429 447 T N 0.854 115.461 114.554 0.090 0.000 2.831 447 T HA 0.195 4.532 4.350 -0.023 0.000 0.287 447 T C 0.659 175.482 174.700 0.205 0.000 1.070 447 T CA -0.545 61.643 62.100 0.147 0.000 1.010 447 T CB 0.324 69.271 68.868 0.132 0.000 1.264 447 T HN 0.699 nan 8.240 nan 0.000 0.532 448 W N 1.138 122.496 121.300 0.096 0.000 2.350 448 W HA -0.127 4.520 4.660 -0.023 0.000 0.289 448 W C 0.931 177.530 176.519 0.133 0.000 1.215 448 W CA 1.475 58.897 57.345 0.129 0.000 1.236 448 W CB -0.333 29.188 29.460 0.103 0.000 1.130 448 W HN 0.633 nan 8.180 nan 0.000 0.541 449 N N 0.249 119.049 118.700 0.167 0.000 2.515 449 N HA -0.104 4.623 4.740 -0.023 0.000 0.185 449 N C 1.229 176.742 175.510 0.005 0.000 1.109 449 N CA 1.446 54.540 53.050 0.074 0.000 0.903 449 N CB -0.149 38.409 38.487 0.118 0.000 0.969 449 N HN 0.116 nan 8.380 nan 0.000 0.450 450 S N -0.771 114.927 115.700 -0.002 0.000 2.664 450 S HA 0.293 4.750 4.470 -0.023 0.000 0.245 450 S C 1.259 175.822 174.600 -0.061 0.000 1.019 450 S CA -0.471 57.711 58.200 -0.030 0.000 0.996 450 S CB -0.298 62.900 63.200 -0.003 0.000 0.878 450 S HN 0.080 nan 8.310 nan 0.000 0.493 451 L N 0.703 121.875 121.223 -0.085 0.000 2.376 451 L HA 0.176 4.503 4.340 -0.023 0.000 0.219 451 L C 1.476 178.158 176.870 -0.313 0.000 1.133 451 L CA 0.534 55.346 54.840 -0.048 0.000 0.816 451 L CB -0.159 41.929 42.059 0.049 0.000 0.933 451 L HN 0.343 nan 8.230 nan 0.000 0.449 452 K N 1.153 121.188 120.400 -0.608 0.000 2.484 452 K HA -0.110 4.197 4.320 -0.023 0.000 0.280 452 K C -0.072 176.216 176.600 -0.521 0.000 1.013 452 K CA 0.422 56.078 56.287 -1.051 0.000 1.029 452 K CB 0.355 32.385 32.500 -0.783 0.000 0.902 452 K HN 0.099 nan 8.250 nan 0.000 0.481 453 D N 1.198 121.308 120.400 -0.483 0.000 3.041 453 D HA -0.159 4.467 4.640 -0.023 0.000 0.220 453 D C -0.401 175.883 176.300 -0.028 0.000 1.157 453 D CA 1.175 55.068 54.000 -0.177 0.000 0.876 453 D CB -0.378 40.334 40.800 -0.147 0.000 1.107 453 D HN 0.433 nan 8.370 nan 0.000 0.422 454 K N 0.268 120.714 120.400 0.077 0.000 2.240 454 K HA 0.501 4.808 4.320 -0.023 0.000 0.237 454 K C 0.803 177.539 176.600 0.227 0.000 1.027 454 K CA -0.440 55.933 56.287 0.144 0.000 0.937 454 K CB 0.913 33.500 32.500 0.145 0.000 1.171 454 K HN -0.040 nan 8.250 nan 0.000 0.479 455 K N 0.838 121.283 120.400 0.075 0.000 2.185 455 K HA 0.297 4.604 4.320 -0.023 0.000 0.269 455 K C -0.233 176.250 176.600 -0.195 0.000 0.987 455 K CA -0.404 55.873 56.287 -0.016 0.000 0.865 455 K CB 1.365 33.846 32.500 -0.032 0.000 1.090 455 K HN 0.686 nan 8.250 nan 0.000 0.450 456 S N 0.556 116.049 115.700 -0.344 0.000 2.600 456 S HA 0.605 5.062 4.470 -0.023 0.000 0.300 456 S C -0.614 173.810 174.600 -0.293 0.000 1.087 456 S CA -0.853 57.024 58.200 -0.539 0.000 0.965 456 S CB 1.173 63.654 63.200 -1.198 0.000 1.089 456 S HN 0.613 nan 8.310 nan 0.000 0.496 457 c N 2.878 121.249 118.600 -0.380 0.000 2.381 457 c HA 0.650 5.207 4.570 -0.023 0.000 0.328 457 c C -0.412 173.578 174.090 -0.166 0.000 1.190 457 c CA -0.625 55.593 56.329 -0.186 0.000 1.369 457 c CB -0.404 41.984 42.510 -0.204 0.000 2.029 457 c HN 0.914 nan 8.230 nan 0.000 0.448 458 H N 1.000 120.181 119.070 0.184 0.000 2.621 458 H HA 0.294 4.836 4.556 -0.023 0.000 0.360 458 H C 0.980 176.395 175.328 0.146 0.000 1.163 458 H CA -0.068 56.142 56.048 0.269 0.000 1.194 458 H CB 1.969 31.954 29.762 0.372 0.000 1.649 458 H HN 0.682 nan 8.280 nan 0.000 0.532 459 T N 0.009 114.688 114.554 0.209 0.000 2.684 459 T HA 0.112 4.448 4.350 -0.023 0.000 0.267 459 T C 0.830 175.468 174.700 -0.103 0.000 1.036 459 T CA 0.832 62.901 62.100 -0.051 0.000 1.148 459 T CB 0.121 68.869 68.868 -0.200 0.000 0.863 459 T HN 0.764 nan 8.240 nan 0.000 0.436 460 A N -0.505 122.338 122.820 0.038 0.000 2.571 460 A HA 0.531 4.837 4.320 -0.023 0.000 0.296 460 A C -0.691 176.858 177.584 -0.059 0.000 1.005 460 A CA -0.801 51.270 52.037 0.056 0.000 0.682 460 A CB 0.549 19.653 19.000 0.173 0.000 1.292 460 A HN 0.330 nan 8.150 nan 0.000 0.420 461 V N 2.321 122.056 119.914 -0.299 0.000 2.788 461 V HA 0.268 4.374 4.120 -0.023 0.000 0.307 461 V C 0.986 176.787 176.094 -0.489 0.000 1.069 461 V CA 2.013 63.796 62.300 -0.861 0.000 1.173 461 V CB 0.589 31.846 31.823 -0.944 0.000 0.925 461 V HN 1.131 nan 8.190 nan 0.000 0.492 462 D N 1.008 121.084 120.400 -0.541 0.000 2.911 462 D HA -0.145 4.482 4.640 -0.023 0.000 0.199 462 D C 0.583 176.747 176.300 -0.226 0.000 1.041 462 D CA 1.187 55.071 54.000 -0.194 0.000 1.013 462 D CB -0.511 40.216 40.800 -0.122 0.000 1.093 462 D HN 0.692 nan 8.370 nan 0.000 0.431 463 R N 0.062 120.470 120.500 -0.153 0.000 2.528 463 R HA 0.465 4.792 4.340 -0.023 0.000 0.271 463 R C 1.573 177.930 176.300 0.094 0.000 1.056 463 R CA 0.046 56.053 56.100 -0.155 0.000 1.117 463 R CB 0.626 30.838 30.300 -0.146 0.000 1.085 463 R HN -0.061 nan 8.270 nan 0.000 0.530 464 T N 1.183 115.822 114.554 0.141 0.000 2.569 464 T HA -0.218 4.119 4.350 -0.023 0.000 0.263 464 T C 1.769 176.577 174.700 0.180 0.000 1.074 464 T CA 1.908 64.121 62.100 0.188 0.000 1.176 464 T CB -0.218 68.710 68.868 0.099 0.000 0.863 464 T HN 0.741 nan 8.240 nan 0.000 0.410 465 A N 1.002 123.987 122.820 0.277 0.000 1.930 465 A HA 0.288 4.594 4.320 -0.023 0.000 0.215 465 A C 2.555 180.328 177.584 0.315 0.000 1.176 465 A CA 1.523 53.745 52.037 0.309 0.000 0.632 465 A CB -1.086 18.203 19.000 0.482 0.000 0.819 465 A HN 0.529 nan 8.150 nan 0.000 0.445 466 G N -2.737 106.249 108.800 0.310 0.000 2.511 466 G HA2 -0.040 3.906 3.960 -0.023 0.000 0.217 466 G HA3 -0.040 3.906 3.960 -0.023 0.000 0.217 466 G C 1.222 176.393 174.900 0.452 0.000 1.133 466 G CA 0.959 46.281 45.100 0.370 0.000 0.792 466 G HN 0.622 nan 8.290 nan 0.000 0.539 467 W N -0.442 120.897 121.300 0.065 0.000 5.029 467 W HA 0.068 4.714 4.660 -0.024 0.000 0.184 467 W C 1.448 177.908 176.519 -0.098 0.000 1.092 467 W CA 0.164 57.483 57.345 -0.045 0.000 2.098 467 W CB -0.269 29.125 29.460 -0.110 0.000 0.777 467 W HN 0.052 nan 8.180 nan 0.000 1.010 468 N N 1.701 120.470 118.700 0.115 0.000 2.069 468 N HA -0.187 4.540 4.740 -0.023 0.000 0.191 468 N C 1.498 176.981 175.510 -0.044 0.000 1.031 468 N CA 2.329 55.394 53.050 0.025 0.000 0.852 468 N CB -0.721 37.872 38.487 0.176 0.000 1.018 468 N HN 0.083 nan 8.380 nan 0.000 0.423 469 I N 1.400 121.977 120.570 0.013 0.000 2.193 469 I HA -0.106 4.050 4.170 -0.023 0.000 0.240 469 I C -0.679 175.389 176.117 -0.082 0.000 1.084 469 I CA 1.068 62.362 61.300 -0.009 0.000 1.365 469 I CB -2.376 35.632 38.000 0.013 0.000 1.064 469 I HN 0.097 nan 8.210 nan 0.000 0.410 470 P HA -0.138 nan 4.420 nan 0.000 0.216 470 P C 1.853 178.978 177.300 -0.291 0.000 1.153 470 P CA 1.526 64.501 63.100 -0.209 0.000 0.848 470 P CB -0.080 31.186 31.700 -0.723 0.000 0.787 471 M N -0.801 118.487 119.600 -0.520 0.000 2.349 471 M HA 0.068 4.535 4.480 -0.023 0.000 0.266 471 M C 2.371 178.431 176.300 -0.401 0.000 1.076 471 M CA 1.443 56.361 55.300 -0.638 0.000 1.126 471 M CB -2.096 29.746 32.600 -1.263 0.000 1.392 471 M HN -0.014 nan 8.290 nan 0.000 0.440 472 G N 0.077 108.702 108.800 -0.291 0.000 2.403 472 G HA2 -0.093 3.854 3.960 -0.023 0.000 0.216 472 G HA3 -0.093 3.854 3.960 -0.023 0.000 0.216 472 G C 1.717 176.554 174.900 -0.105 0.000 1.154 472 G CA 0.234 45.236 45.100 -0.163 0.000 0.784 472 G HN 0.361 nan 8.290 nan 0.000 0.538 473 L N -0.109 121.069 121.223 -0.076 0.000 2.056 473 L HA 0.063 4.390 4.340 -0.023 0.000 0.207 473 L C 2.788 179.664 176.870 0.010 0.000 1.078 473 L CA 0.659 55.507 54.840 0.013 0.000 0.749 473 L CB -0.244 41.879 42.059 0.107 0.000 0.901 473 L HN 0.182 nan 8.230 nan 0.000 0.433 474 I N -1.214 119.288 120.570 -0.114 0.000 2.315 474 I HA -0.235 3.922 4.170 -0.023 0.000 0.248 474 I C 2.385 178.320 176.117 -0.303 0.000 1.117 474 I CA 0.730 61.818 61.300 -0.354 0.000 1.404 474 I CB -0.090 37.453 38.000 -0.763 0.000 1.071 474 I HN -0.010 nan 8.210 nan 0.000 0.419 475 V N 1.058 120.853 119.914 -0.197 0.000 2.261 475 V HA -0.290 3.816 4.120 -0.023 0.000 0.246 475 V C 2.181 178.233 176.094 -0.070 0.000 1.047 475 V CA 2.044 64.284 62.300 -0.099 0.000 1.015 475 V CB -0.780 31.028 31.823 -0.025 0.000 0.642 475 V HN 0.426 nan 8.190 nan 0.000 0.446 476 N N 0.180 118.848 118.700 -0.055 0.000 2.036 476 N HA -0.237 4.489 4.740 -0.023 0.000 0.195 476 N C 1.910 177.409 175.510 -0.018 0.000 1.037 476 N CA 1.778 54.811 53.050 -0.028 0.000 0.855 476 N CB -0.441 38.035 38.487 -0.018 0.000 1.033 476 N HN 0.563 nan 8.380 nan 0.000 0.423 477 Q N -0.955 118.837 119.800 -0.013 0.000 2.170 477 Q HA -0.074 4.253 4.340 -0.023 0.000 0.203 477 Q C 1.546 177.541 176.000 -0.007 0.000 0.976 477 Q CA 1.682 57.492 55.803 0.012 0.000 0.858 477 Q CB -0.085 28.691 28.738 0.063 0.000 0.907 477 Q HN 0.620 nan 8.270 nan 0.000 0.433 478 T N -4.492 110.034 114.554 -0.046 0.000 3.060 478 T HA 0.249 4.586 4.350 -0.023 0.000 0.249 478 T C 1.257 175.950 174.700 -0.012 0.000 1.079 478 T CA 0.275 62.362 62.100 -0.021 0.000 1.013 478 T CB 0.473 69.321 68.868 -0.033 0.000 0.975 478 T HN 0.349 nan 8.240 nan 0.000 0.518 479 G N 0.936 109.725 108.800 -0.017 0.000 2.305 479 G HA2 -0.179 3.767 3.960 -0.023 0.000 0.287 479 G HA3 -0.179 3.767 3.960 -0.023 0.000 0.287 479 G C 0.006 174.899 174.900 -0.012 0.000 1.036 479 G CA 0.476 45.569 45.100 -0.011 0.000 0.887 479 G HN 1.210 nan 8.290 nan 0.000 0.505 480 S N -2.185 113.503 115.700 -0.019 0.000 2.536 480 S HA 0.466 4.923 4.470 -0.023 0.000 0.271 480 S C 0.742 175.326 174.600 -0.027 0.000 1.134 480 S CA 0.077 58.263 58.200 -0.022 0.000 0.897 480 S CB 1.173 64.363 63.200 -0.016 0.000 1.094 480 S HN 0.647 nan 8.310 nan 0.000 0.473 481 c N 3.646 122.220 118.600 -0.043 0.000 2.673 481 c HA 0.460 5.016 4.570 -0.023 0.000 0.274 481 c C 1.818 175.761 174.090 -0.245 0.000 1.276 481 c CA 0.401 56.691 56.329 -0.064 0.000 1.701 481 c CB -1.718 40.757 42.510 -0.059 0.000 1.836 481 c HN 0.856 nan 8.230 nan 0.000 0.596 482 A N 0.823 123.538 122.820 -0.175 0.000 2.916 482 A HA 0.300 4.606 4.320 -0.023 0.000 0.254 482 A C 1.115 178.609 177.584 -0.150 0.000 1.544 482 A CA -0.349 51.557 52.037 -0.218 0.000 1.224 482 A CB -1.128 17.813 19.000 -0.097 0.000 1.012 482 A HN 0.736 nan 8.150 nan 0.000 0.636 483 F N 0.111 120.061 119.950 -0.000 0.000 2.408 483 F HA -0.165 4.349 4.527 -0.021 0.000 0.300 483 F C 1.552 177.408 175.800 0.094 0.000 1.090 483 F CA 0.801 58.786 58.000 -0.025 0.000 1.427 483 F CB -0.318 38.604 39.000 -0.130 0.000 1.070 483 F HN 0.458 nan 8.300 nan 0.000 0.549 484 D N 0.669 121.142 120.400 0.121 0.000 2.363 484 D HA -0.125 4.502 4.640 -0.023 0.000 0.226 484 D C 1.055 177.460 176.300 0.175 0.000 1.020 484 D CA 0.660 54.804 54.000 0.240 0.000 0.892 484 D CB -0.286 40.562 40.800 0.080 0.000 0.900 484 D HN 0.563 nan 8.370 nan 0.000 0.531 485 E N -1.540 118.737 120.200 0.129 0.000 2.601 485 E HA 0.138 4.475 4.350 -0.023 0.000 0.219 485 E C 0.803 177.461 176.600 0.096 0.000 0.964 485 E CA -0.399 56.056 56.400 0.093 0.000 1.050 485 E CB 0.149 29.869 29.700 0.033 0.000 1.068 485 E HN 0.062 nan 8.360 nan 0.000 0.496 486 F N 0.384 120.298 119.950 -0.061 0.000 2.128 486 F HA 0.073 4.586 4.527 -0.023 0.000 0.295 486 F C 0.295 175.918 175.800 -0.296 0.000 1.100 486 F CA 0.968 58.819 58.000 -0.249 0.000 1.260 486 F CB 0.277 39.012 39.000 -0.441 0.000 1.009 486 F HN -0.176 nan 8.300 nan 0.000 0.476 487 F N 0.226 120.270 119.950 0.156 0.000 2.379 487 F HA 0.218 4.733 4.527 -0.021 0.000 0.332 487 F C 1.727 177.553 175.800 0.043 0.000 1.096 487 F CA -0.203 57.836 58.000 0.065 0.000 1.105 487 F CB 0.959 40.084 39.000 0.208 0.000 1.189 487 F HN -0.094 nan 8.300 nan 0.000 0.515 488 S N 1.120 116.939 115.700 0.198 0.000 2.356 488 S HA -0.074 4.382 4.470 -0.023 0.000 0.223 488 S C 0.291 174.979 174.600 0.146 0.000 1.032 488 S CA 0.822 59.091 58.200 0.115 0.000 1.005 488 S CB -0.256 62.982 63.200 0.064 0.000 0.867 488 S HN 0.738 nan 8.310 nan 0.000 0.449 489 Q N -0.688 119.214 119.800 0.169 0.000 2.418 489 Q HA 0.741 5.067 4.340 -0.023 0.000 0.282 489 Q C -1.622 174.464 176.000 0.144 0.000 1.044 489 Q CA -0.601 55.288 55.803 0.144 0.000 0.813 489 Q CB 2.577 31.367 28.738 0.086 0.000 1.428 489 Q HN 0.314 nan 8.270 nan 0.000 0.402 490 S N -0.062 115.728 115.700 0.151 0.000 2.625 490 S HA 0.533 4.989 4.470 -0.023 0.000 0.271 490 S C -1.706 172.989 174.600 0.158 0.000 1.161 490 S CA -0.621 57.675 58.200 0.159 0.000 0.820 490 S CB 1.775 65.150 63.200 0.292 0.000 1.137 490 S HN 0.704 nan 8.310 nan 0.000 0.470 491 c N 2.387 121.096 118.600 0.181 0.000 2.321 491 c HA 0.837 5.394 4.570 -0.023 0.000 0.323 491 c C -0.166 174.086 174.090 0.270 0.000 1.191 491 c CA -0.203 56.238 56.329 0.187 0.000 1.455 491 c CB -1.218 41.387 42.510 0.159 0.000 2.083 491 c HN 0.887 nan 8.230 nan 0.000 0.442 492 A N 7.763 130.710 122.820 0.210 0.000 2.763 492 A HA 0.649 4.955 4.320 -0.023 0.000 0.325 492 A C -2.796 174.818 177.584 0.050 0.000 1.209 492 A CA -1.116 51.009 52.037 0.145 0.000 0.764 492 A CB 0.258 19.279 19.000 0.035 0.000 1.120 492 A HN 0.692 nan 8.150 nan 0.000 0.463 493 P HA 0.228 nan 4.420 nan 0.000 0.260 493 P C 1.185 178.507 177.300 0.036 0.000 1.172 493 P CA 2.262 65.437 63.100 0.125 0.000 0.760 493 P CB 0.684 32.563 31.700 0.299 0.000 0.773 494 G N 1.460 110.266 108.800 0.010 0.000 2.184 494 G HA2 -0.062 3.885 3.960 -0.023 0.000 0.206 494 G HA3 -0.062 3.885 3.960 -0.023 0.000 0.206 494 G C 0.372 175.227 174.900 -0.075 0.000 0.995 494 G CA -0.026 45.056 45.100 -0.031 0.000 0.651 494 G HN 0.826 nan 8.290 nan 0.000 0.511 495 A N -0.147 122.627 122.820 -0.076 0.000 2.239 495 A HA 0.644 4.950 4.320 -0.023 0.000 0.303 495 A C 0.220 177.806 177.584 0.002 0.000 1.114 495 A CA 0.436 52.441 52.037 -0.054 0.000 0.871 495 A CB 0.396 19.371 19.000 -0.043 0.000 1.201 495 A HN 0.495 nan 8.150 nan 0.000 0.506 496 D N -0.164 120.251 120.400 0.025 0.000 2.401 496 D HA 0.210 4.837 4.640 -0.023 0.000 0.254 496 D C -1.675 174.647 176.300 0.038 0.000 1.192 496 D CA -1.477 52.542 54.000 0.031 0.000 0.885 496 D CB 0.830 41.653 40.800 0.038 0.000 1.147 496 D HN 0.047 nan 8.370 nan 0.000 0.478 497 P HA -0.171 nan 4.420 nan 0.000 0.217 497 P C 0.530 177.854 177.300 0.040 0.000 1.148 497 P CA 1.591 64.712 63.100 0.035 0.000 0.828 497 P CB 0.141 31.856 31.700 0.025 0.000 0.783 498 K N -0.578 119.844 120.400 0.037 0.000 2.418 498 K HA 0.069 4.376 4.320 -0.023 0.000 0.195 498 K C 1.121 177.749 176.600 0.047 0.000 1.035 498 K CA 0.293 56.602 56.287 0.037 0.000 1.003 498 K CB -0.203 32.315 32.500 0.030 0.000 0.793 498 K HN 0.242 nan 8.250 nan 0.000 0.494 499 S N 1.269 117.002 115.700 0.056 0.000 2.632 499 S HA 0.109 4.565 4.470 -0.023 0.000 0.267 499 S C 1.152 175.804 174.600 0.087 0.000 1.276 499 S CA -0.900 57.343 58.200 0.071 0.000 0.998 499 S CB 1.366 64.615 63.200 0.083 0.000 0.953 499 S HN 0.313 nan 8.310 nan 0.000 0.547 500 R N 0.530 121.090 120.500 0.101 0.000 2.285 500 R HA 0.045 4.372 4.340 -0.023 0.000 0.213 500 R C 1.241 177.633 176.300 0.152 0.000 1.068 500 R CA 0.944 57.114 56.100 0.117 0.000 1.004 500 R CB -0.914 29.457 30.300 0.117 0.000 0.873 500 R HN 0.693 nan 8.270 nan 0.000 0.467 501 L N -0.006 121.319 121.223 0.170 0.000 2.552 501 L HA 0.009 4.336 4.340 -0.023 0.000 0.227 501 L C 1.305 178.265 176.870 0.150 0.000 1.146 501 L CA 0.222 55.181 54.840 0.198 0.000 0.858 501 L CB 0.154 42.349 42.059 0.226 0.000 0.969 501 L HN 0.297 nan 8.230 nan 0.000 0.451 502 c N -1.541 117.131 118.600 0.119 0.000 3.392 502 c HA 0.308 4.864 4.570 -0.023 0.000 0.301 502 c C 2.680 176.830 174.090 0.100 0.000 1.354 502 c CA -0.055 56.335 56.329 0.103 0.000 1.732 502 c CB -0.062 42.494 42.510 0.077 0.000 2.269 502 c HN 0.540 nan 8.230 nan 0.000 0.673 503 A N 0.619 123.498 122.820 0.097 0.000 2.032 503 A HA -0.135 4.172 4.320 -0.023 0.000 0.221 503 A C 1.687 179.322 177.584 0.084 0.000 1.165 503 A CA 1.715 53.802 52.037 0.083 0.000 0.645 503 A CB -0.295 18.752 19.000 0.078 0.000 0.807 503 A HN 0.456 nan 8.150 nan 0.000 0.453 504 L N -0.862 120.417 121.223 0.094 0.000 2.567 504 L HA 0.149 4.476 4.340 -0.023 0.000 0.225 504 L C 0.705 177.676 176.870 0.167 0.000 1.119 504 L CA 0.002 54.892 54.840 0.083 0.000 0.871 504 L CB -0.614 41.460 42.059 0.023 0.000 1.036 504 L HN 0.343 nan 8.230 nan 0.000 0.459 505 c N -0.451 118.260 118.600 0.186 0.000 2.652 505 c HA 0.413 4.969 4.570 -0.023 0.000 0.412 505 c C 1.810 176.002 174.090 0.169 0.000 1.294 505 c CA 0.055 56.529 56.329 0.243 0.000 2.127 505 c CB 0.591 43.199 42.510 0.164 0.000 2.691 505 c HN 0.553 nan 8.230 nan 0.000 0.615 506 A N 1.950 124.824 122.820 0.090 0.000 2.229 506 A HA 0.573 4.879 4.320 -0.023 0.000 0.211 506 A C 1.155 178.704 177.584 -0.058 0.000 1.193 506 A CA 0.976 53.001 52.037 -0.019 0.000 0.879 506 A CB -0.688 18.218 19.000 -0.156 0.000 0.911 506 A HN 2.036 nan 8.150 nan 0.000 0.492 507 G N 0.681 109.446 108.800 -0.060 0.000 2.632 507 G HA2 -0.077 3.869 3.960 -0.023 0.000 0.224 507 G HA3 -0.077 3.869 3.960 -0.023 0.000 0.224 507 G C -0.324 174.527 174.900 -0.082 0.000 1.341 507 G CA 0.142 45.211 45.100 -0.051 0.000 0.880 507 G HN 0.990 nan 8.290 nan 0.000 0.566 508 D N -0.908 119.457 120.400 -0.058 0.000 2.507 508 D HA 0.427 5.054 4.640 -0.023 0.000 0.280 508 D C 1.142 177.413 176.300 -0.050 0.000 1.219 508 D CA 0.244 54.210 54.000 -0.057 0.000 1.085 508 D CB -0.039 40.737 40.800 -0.039 0.000 1.134 508 D HN 0.276 nan 8.370 nan 0.000 0.583 509 D N -0.887 119.492 120.400 -0.035 0.000 2.203 509 D HA -0.184 4.443 4.640 -0.023 0.000 0.199 509 D C 1.385 177.674 176.300 -0.019 0.000 0.997 509 D CA 1.342 55.328 54.000 -0.024 0.000 0.863 509 D CB 0.026 40.820 40.800 -0.011 0.000 0.928 509 D HN 0.498 nan 8.370 nan 0.000 0.458 510 Q N -1.322 118.467 119.800 -0.018 0.000 2.282 510 Q HA 0.268 4.595 4.340 -0.023 0.000 0.206 510 Q C 1.048 177.040 176.000 -0.013 0.000 0.878 510 Q CA 0.395 56.190 55.803 -0.013 0.000 0.944 510 Q CB 1.349 30.081 28.738 -0.010 0.000 1.100 510 Q HN 0.307 nan 8.270 nan 0.000 0.509 511 G N 0.903 109.692 108.800 -0.019 0.000 2.175 511 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.244 511 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.244 511 G C 0.129 175.021 174.900 -0.013 0.000 0.982 511 G CA -0.105 44.986 45.100 -0.015 0.000 0.641 511 G HN 0.217 nan 8.290 nan 0.000 0.527 512 L N -0.034 121.179 121.223 -0.016 0.000 2.439 512 L HA 0.549 4.875 4.340 -0.023 0.000 0.259 512 L C 0.894 177.751 176.870 -0.021 0.000 1.129 512 L CA -0.151 54.680 54.840 -0.015 0.000 0.803 512 L CB 0.555 42.605 42.059 -0.015 0.000 1.161 512 L HN 0.063 nan 8.230 nan 0.000 0.462 513 D N 0.161 120.550 120.400 -0.019 0.000 2.870 513 D HA -0.174 4.452 4.640 -0.023 0.000 0.228 513 D C 0.212 176.502 176.300 -0.017 0.000 1.147 513 D CA 0.932 54.918 54.000 -0.024 0.000 0.757 513 D CB -0.694 40.083 40.800 -0.038 0.000 1.091 513 D HN 0.497 nan 8.370 nan 0.000 0.429 514 K N -0.181 120.216 120.400 -0.005 0.000 2.472 514 K HA 0.171 4.477 4.320 -0.023 0.000 0.280 514 K C 0.908 177.521 176.600 0.022 0.000 1.028 514 K CA 0.596 56.889 56.287 0.011 0.000 1.045 514 K CB 0.259 32.771 32.500 0.019 0.000 0.902 514 K HN 0.428 nan 8.250 nan 0.000 0.478 515 c N 2.621 121.245 118.600 0.041 0.000 4.497 515 c HA -0.176 4.381 4.570 -0.023 0.000 0.268 515 c C 0.478 174.589 174.090 0.036 0.000 1.343 515 c CA 0.318 56.681 56.329 0.057 0.000 1.742 515 c CB -2.645 39.897 42.510 0.053 0.000 1.450 515 c HN 0.700 nan 8.230 nan 0.000 0.733 516 V N -0.580 119.335 119.914 0.001 0.000 2.740 516 V HA 0.441 4.547 4.120 -0.023 0.000 0.303 516 V C -1.220 174.839 176.094 -0.059 0.000 1.054 516 V CA -0.541 61.736 62.300 -0.038 0.000 1.106 516 V CB 0.530 32.307 31.823 -0.076 0.000 0.957 516 V HN 0.379 nan 8.190 nan 0.000 0.486 517 P HA 0.272 nan 4.420 nan 0.000 0.214 517 P C -0.990 175.988 177.300 -0.538 0.000 1.826 517 P CA 0.126 63.188 63.100 -0.063 0.000 0.977 517 P CB -0.553 31.210 31.700 0.105 0.000 1.930 518 N N -1.688 116.473 118.700 -0.897 0.000 2.825 518 N HA 0.109 4.835 4.740 -0.023 0.000 0.253 518 N C 0.495 175.489 175.510 -0.860 0.000 1.426 518 N CA -0.794 51.653 53.050 -1.007 0.000 0.851 518 N CB 0.110 38.352 38.487 -0.409 0.000 1.470 518 N HN -0.196 nan 8.380 nan 0.000 0.517 519 S N -0.878 114.555 115.700 -0.445 0.000 2.584 519 S HA -0.073 4.383 4.470 -0.023 0.000 0.240 519 S C 0.863 175.439 174.600 -0.039 0.000 0.975 519 S CA 0.423 58.588 58.200 -0.059 0.000 0.949 519 S CB -0.515 62.737 63.200 0.088 0.000 0.761 519 S HN 0.570 nan 8.310 nan 0.000 0.536 520 K N 0.715 121.055 120.400 -0.100 0.000 2.155 520 K HA 0.031 4.337 4.320 -0.023 0.000 0.203 520 K C 0.750 177.316 176.600 -0.057 0.000 1.052 520 K CA 0.789 57.038 56.287 -0.064 0.000 0.948 520 K CB -0.087 32.370 32.500 -0.071 0.000 0.728 520 K HN 0.465 nan 8.250 nan 0.000 0.448 521 E N 2.326 122.493 120.200 -0.056 0.000 2.299 521 E HA -0.047 4.290 4.350 -0.023 0.000 0.272 521 E C 0.688 177.272 176.600 -0.027 0.000 1.043 521 E CA 0.254 56.640 56.400 -0.024 0.000 0.895 521 E CB 1.131 30.856 29.700 0.042 0.000 1.011 521 E HN -0.026 nan 8.360 nan 0.000 0.432 522 K N 3.663 123.959 120.400 -0.174 0.000 2.074 522 K HA -0.200 4.106 4.320 -0.023 0.000 0.209 522 K C 0.118 176.519 176.600 -0.332 0.000 1.048 522 K CA 1.386 57.463 56.287 -0.349 0.000 0.926 522 K CB -0.087 32.024 32.500 -0.648 0.000 0.713 522 K HN 0.605 nan 8.250 nan 0.000 0.444 523 Y N -0.532 119.777 120.300 0.015 0.000 2.683 523 Y HA 0.142 4.678 4.550 -0.024 0.000 0.297 523 Y C -0.305 175.641 175.900 0.075 0.000 1.147 523 Y CA -1.065 57.035 58.100 -0.001 0.000 1.274 523 Y CB -0.663 37.785 38.460 -0.019 0.000 1.143 523 Y HN 0.048 nan 8.280 nan 0.000 0.527 524 Y N 0.821 121.182 120.300 0.102 0.000 2.301 524 Y HA 0.562 5.097 4.550 -0.024 0.000 0.325 524 Y C 0.945 176.900 175.900 0.092 0.000 1.203 524 Y CA 0.314 58.468 58.100 0.090 0.000 1.255 524 Y CB 0.538 39.031 38.460 0.055 0.000 1.232 524 Y HN 0.420 nan 8.280 nan 0.000 0.501 525 G N 3.398 111.624 108.800 -0.956 0.000 2.750 525 G HA2 -0.352 3.595 3.960 -0.023 0.000 0.228 525 G HA3 -0.352 3.595 3.960 -0.023 0.000 0.228 525 G C -0.186 174.580 174.900 -0.223 0.000 1.367 525 G CA 0.181 44.843 45.100 -0.731 0.000 0.871 525 G HN 0.764 nan 8.290 nan 0.000 0.560 526 Y N 0.347 120.613 120.300 -0.056 0.000 2.097 526 Y HA -0.103 4.433 4.550 -0.023 0.000 0.282 526 Y C 3.477 179.428 175.900 0.085 0.000 1.152 526 Y CA 2.623 60.731 58.100 0.013 0.000 1.136 526 Y CB -1.077 37.370 38.460 -0.022 0.000 0.975 526 Y HN 0.592 nan 8.280 nan 0.000 0.498 527 T N -0.808 113.919 114.554 0.287 0.000 2.777 527 T HA -0.120 4.217 4.350 -0.023 0.000 0.266 527 T C 2.268 177.089 174.700 0.202 0.000 1.040 527 T CA 1.369 63.664 62.100 0.325 0.000 1.141 527 T CB -0.947 68.131 68.868 0.349 0.000 0.868 527 T HN 0.556 nan 8.240 nan 0.000 0.444 528 G N 1.070 109.948 108.800 0.130 0.000 2.408 528 G HA2 -0.008 3.939 3.960 -0.023 0.000 0.217 528 G HA3 -0.008 3.939 3.960 -0.023 0.000 0.217 528 G C 1.808 176.776 174.900 0.113 0.000 1.150 528 G CA 0.810 45.969 45.100 0.097 0.000 0.776 528 G HN 0.574 nan 8.290 nan 0.000 0.542 529 A N 0.208 123.089 122.820 0.102 0.000 1.930 529 A HA 0.130 4.436 4.320 -0.023 0.000 0.217 529 A C 2.123 179.732 177.584 0.042 0.000 1.175 529 A CA 1.408 53.482 52.037 0.062 0.000 0.627 529 A CB -0.458 18.601 19.000 0.099 0.000 0.815 529 A HN 0.388 nan 8.150 nan 0.000 0.443 530 F N 0.468 120.396 119.950 -0.037 0.000 2.259 530 F HA -0.002 4.511 4.527 -0.022 0.000 0.298 530 F C 2.211 177.954 175.800 -0.095 0.000 1.088 530 F CA 1.403 59.378 58.000 -0.041 0.000 1.358 530 F CB -0.224 38.799 39.000 0.039 0.000 1.040 530 F HN 0.203 nan 8.300 nan 0.000 0.505 531 R N -0.468 119.806 120.500 -0.377 0.000 2.092 531 R HA -0.192 4.135 4.340 -0.023 0.000 0.231 531 R C 2.593 178.622 176.300 -0.452 0.000 1.119 531 R CA 1.517 57.150 56.100 -0.779 0.000 0.970 531 R CB -1.137 28.442 30.300 -1.203 0.000 0.864 531 R HN 0.524 nan 8.270 nan 0.000 0.440 532 c N 0.530 118.852 118.600 -0.463 0.000 2.413 532 c HA -0.083 4.473 4.570 -0.023 0.000 0.277 532 c C 2.469 176.287 174.090 -0.453 0.000 1.265 532 c CA 0.919 56.775 56.329 -0.789 0.000 1.752 532 c CB -0.987 41.057 42.510 -0.777 0.000 1.998 532 c HN 0.655 nan 8.230 nan 0.000 0.489 533 L N 1.841 122.864 121.223 -0.333 0.000 2.102 533 L HA 0.296 4.623 4.340 -0.023 0.000 0.202 533 L C 2.653 179.417 176.870 -0.177 0.000 1.076 533 L CA 2.220 56.926 54.840 -0.224 0.000 0.761 533 L CB -0.957 41.012 42.059 -0.150 0.000 0.921 533 L HN 0.258 nan 8.230 nan 0.000 0.444 534 A N -0.635 122.020 122.820 -0.275 0.000 2.024 534 A HA -0.220 4.086 4.320 -0.023 0.000 0.220 534 A C 2.062 179.630 177.584 -0.028 0.000 1.164 534 A CA 1.997 53.974 52.037 -0.099 0.000 0.643 534 A CB -0.604 18.340 19.000 -0.092 0.000 0.806 534 A HN 0.671 nan 8.150 nan 0.000 0.451 535 E N -0.820 119.327 120.200 -0.089 0.000 2.474 535 E HA 0.041 4.377 4.350 -0.023 0.000 0.195 535 E C -0.574 175.986 176.600 -0.068 0.000 1.039 535 E CA 0.161 56.535 56.400 -0.043 0.000 0.881 535 E CB 0.202 29.887 29.700 -0.026 0.000 0.970 535 E HN 0.463 nan 8.360 nan 0.000 0.486 536 D N -0.295 120.045 120.400 -0.101 0.000 2.981 536 D HA -0.156 4.470 4.640 -0.023 0.000 0.223 536 D C 0.918 177.156 176.300 -0.104 0.000 1.151 536 D CA 0.347 54.291 54.000 -0.093 0.000 0.827 536 D CB -1.378 39.385 40.800 -0.061 0.000 1.101 536 D HN 0.133 nan 8.370 nan 0.000 0.426 537 V N -0.561 119.255 119.914 -0.164 0.000 2.407 537 V HA 0.068 4.175 4.120 -0.023 0.000 0.245 537 V C 1.754 177.751 176.094 -0.162 0.000 1.041 537 V CA 1.993 64.189 62.300 -0.174 0.000 1.040 537 V CB 0.269 31.896 31.823 -0.326 0.000 0.671 537 V HN 0.378 nan 8.190 nan 0.000 0.455 538 G N -1.495 107.186 108.800 -0.199 0.000 2.568 538 G HA2 0.390 4.337 3.960 -0.023 0.000 0.313 538 G HA3 0.390 4.337 3.960 -0.023 0.000 0.313 538 G C -0.304 174.511 174.900 -0.141 0.000 1.227 538 G CA -0.187 44.811 45.100 -0.170 0.000 0.979 538 G HN 0.105 nan 8.290 nan 0.000 0.486 539 D N -1.284 119.041 120.400 -0.124 0.000 2.327 539 D HA 0.071 4.698 4.640 -0.023 0.000 0.205 539 D C 0.479 176.710 176.300 -0.116 0.000 0.989 539 D CA 0.744 54.691 54.000 -0.088 0.000 0.873 539 D CB 1.357 42.132 40.800 -0.042 0.000 0.955 539 D HN 0.131 nan 8.370 nan 0.000 0.515 540 V N -0.248 119.539 119.914 -0.212 0.000 3.087 540 V HA 0.696 4.803 4.120 -0.023 0.000 0.306 540 V C -1.846 173.943 176.094 -0.507 0.000 1.187 540 V CA -0.756 61.347 62.300 -0.329 0.000 0.999 540 V CB 2.189 33.805 31.823 -0.345 0.000 1.049 540 V HN 0.037 nan 8.190 nan 0.000 0.431 541 A N 4.898 127.402 122.820 -0.527 0.000 2.374 541 A HA 0.887 5.194 4.320 -0.023 0.000 0.305 541 A C -1.514 175.755 177.584 -0.525 0.000 1.053 541 A CA -0.376 51.401 52.037 -0.433 0.000 0.726 541 A CB 1.229 20.165 19.000 -0.106 0.000 1.229 541 A HN 0.756 nan 8.150 nan 0.000 0.431 542 F N 2.748 122.687 119.950 -0.018 0.000 2.308 542 F HA 0.512 5.026 4.527 -0.023 0.000 0.370 542 F C 0.674 176.566 175.800 0.153 0.000 1.100 542 F CA -0.328 57.722 58.000 0.082 0.000 1.108 542 F CB 1.397 40.444 39.000 0.079 0.000 1.293 542 F HN 0.544 nan 8.300 nan 0.000 0.478 543 V N -0.022 120.066 119.914 0.289 0.000 3.426 543 V HA 0.699 4.806 4.120 -0.023 0.000 0.305 543 V C -0.771 175.468 176.094 0.241 0.000 1.350 543 V CA -1.309 61.178 62.300 0.311 0.000 1.013 543 V CB 1.814 33.753 31.823 0.194 0.000 1.191 543 V HN 0.497 nan 8.190 nan 0.000 0.479 544 K N -0.630 119.803 120.400 0.054 0.000 2.295 544 K HA 0.533 4.840 4.320 -0.023 0.000 0.239 544 K C 0.495 177.057 176.600 -0.064 0.000 0.991 544 K CA -0.218 56.070 56.287 0.001 0.000 0.845 544 K CB 1.622 34.004 32.500 -0.197 0.000 1.197 544 K HN 0.548 nan 8.250 nan 0.000 0.441 545 N N 0.822 119.518 118.700 -0.006 0.000 2.149 545 N HA -0.214 4.512 4.740 -0.023 0.000 0.188 545 N C 0.472 176.007 175.510 0.041 0.000 1.019 545 N CA 2.290 55.361 53.050 0.036 0.000 0.857 545 N CB -0.194 38.324 38.487 0.051 0.000 0.997 545 N HN 0.712 nan 8.380 nan 0.000 0.426 546 D N -1.425 118.913 120.400 -0.102 0.000 2.149 546 D HA -0.118 4.508 4.640 -0.023 0.000 0.198 546 D C 1.648 177.870 176.300 -0.130 0.000 0.990 546 D CA 1.594 55.519 54.000 -0.124 0.000 0.839 546 D CB -0.399 40.255 40.800 -0.244 0.000 0.948 546 D HN 0.281 nan 8.370 nan 0.000 0.460 547 T N 0.085 114.486 114.554 -0.254 0.000 2.720 547 T HA -0.142 4.194 4.350 -0.023 0.000 0.268 547 T C 2.171 176.537 174.700 -0.557 0.000 1.037 547 T CA 0.784 62.688 62.100 -0.326 0.000 1.144 547 T CB -0.396 68.297 68.868 -0.291 0.000 0.864 547 T HN 0.008 nan 8.240 nan 0.000 0.444 548 V N -0.105 119.443 119.914 -0.611 0.000 2.261 548 V HA -0.180 3.927 4.120 -0.023 0.000 0.246 548 V C 2.166 177.932 176.094 -0.546 0.000 1.047 548 V CA 1.552 63.329 62.300 -0.870 0.000 1.015 548 V CB -0.833 30.636 31.823 -0.591 0.000 0.642 548 V HN 0.577 nan 8.190 nan 0.000 0.446 549 W N 0.464 121.581 121.300 -0.306 0.000 2.342 549 W HA -0.129 4.513 4.660 -0.030 0.000 0.297 549 W C 2.493 178.909 176.519 -0.171 0.000 1.213 549 W CA 1.449 58.681 57.345 -0.188 0.000 1.251 549 W CB -0.423 28.950 29.460 -0.146 0.000 1.136 549 W HN 0.268 nan 8.180 nan 0.000 0.526 550 E N -0.645 119.558 120.200 0.005 0.000 2.358 550 E HA -0.081 4.256 4.350 -0.023 0.000 0.195 550 E C 0.960 177.523 176.600 -0.062 0.000 1.010 550 E CA 0.614 56.997 56.400 -0.028 0.000 0.856 550 E CB -0.180 29.492 29.700 -0.046 0.000 0.795 550 E HN 0.303 nan 8.360 nan 0.000 0.504 551 N N 0.710 119.341 118.700 -0.115 0.000 2.291 551 N HA 0.033 4.759 4.740 -0.023 0.000 0.244 551 N C -0.472 175.036 175.510 -0.004 0.000 1.216 551 N CA 0.252 53.273 53.050 -0.050 0.000 0.879 551 N CB 1.348 39.928 38.487 0.154 0.000 1.167 551 N HN 0.060 nan 8.380 nan 0.000 0.515 552 T N -2.685 111.836 114.554 -0.055 0.000 2.901 552 T HA 0.372 4.708 4.350 -0.023 0.000 0.293 552 T C 0.111 174.789 174.700 -0.036 0.000 1.084 552 T CA -0.524 61.565 62.100 -0.018 0.000 1.008 552 T CB 1.791 70.622 68.868 -0.061 0.000 1.170 552 T HN -0.054 nan 8.240 nan 0.000 0.509 553 N N 0.117 118.809 118.700 -0.013 0.000 2.735 553 N HA -0.148 4.579 4.740 -0.023 0.000 0.248 553 N C 1.104 176.606 175.510 -0.013 0.000 1.083 553 N CA 2.073 55.115 53.050 -0.013 0.000 0.703 553 N CB -1.538 36.937 38.487 -0.021 0.000 1.005 553 N HN 1.749 nan 8.380 nan 0.000 0.550 554 G N -1.345 107.440 108.800 -0.026 0.000 2.179 554 G HA2 -0.371 3.575 3.960 -0.023 0.000 0.260 554 G HA3 -0.371 3.575 3.960 -0.023 0.000 0.260 554 G C 0.789 175.667 174.900 -0.036 0.000 0.977 554 G CA 0.508 45.588 45.100 -0.032 0.000 0.641 554 G HN 0.441 nan 8.290 nan 0.000 0.533 555 E N 0.329 120.509 120.200 -0.032 0.000 2.268 555 E HA -0.049 4.288 4.350 -0.023 0.000 0.195 555 E C 2.397 178.967 176.600 -0.050 0.000 0.995 555 E CA 1.333 57.716 56.400 -0.027 0.000 0.836 555 E CB -0.075 29.620 29.700 -0.008 0.000 0.763 555 E HN 0.564 nan 8.360 nan 0.000 0.491 556 S N -0.571 115.075 115.700 -0.090 0.000 2.444 556 S HA -0.079 4.377 4.470 -0.023 0.000 0.223 556 S C 1.354 175.881 174.600 -0.122 0.000 1.054 556 S CA 2.212 60.337 58.200 -0.126 0.000 0.947 556 S CB -0.008 63.047 63.200 -0.242 0.000 0.850 556 S HN 0.363 nan 8.310 nan 0.000 0.527 557 T N -1.196 113.277 114.554 -0.135 0.000 7.679 557 T HA -0.206 4.130 4.350 -0.023 0.000 0.300 557 T C 0.171 174.794 174.700 -0.128 0.000 2.098 557 T CA 1.135 63.173 62.100 -0.104 0.000 3.313 557 T CB -2.705 66.128 68.868 -0.058 0.000 1.898 557 T HN 1.221 nan 8.240 nan 0.000 1.144 558 A N 1.892 124.585 122.820 -0.211 0.000 2.440 558 A HA 0.565 4.871 4.320 -0.023 0.000 0.251 558 A C 1.270 178.683 177.584 -0.285 0.000 1.089 558 A CA 0.421 52.323 52.037 -0.225 0.000 0.779 558 A CB 0.085 18.904 19.000 -0.301 0.000 1.022 558 A HN 0.729 nan 8.150 nan 0.000 0.492 559 D N 1.499 121.840 120.400 -0.098 0.000 2.191 559 D HA -0.286 4.340 4.640 -0.023 0.000 0.195 559 D C 1.391 177.700 176.300 0.015 0.000 1.003 559 D CA 1.981 55.972 54.000 -0.015 0.000 0.867 559 D CB -0.317 40.529 40.800 0.075 0.000 0.926 559 D HN 0.861 nan 8.370 nan 0.000 0.450 560 W N 0.267 121.595 121.300 0.046 0.000 2.770 560 W HA 0.442 5.092 4.660 -0.017 0.000 0.256 560 W C 1.326 177.875 176.519 0.051 0.000 1.291 560 W CA 0.391 57.763 57.345 0.046 0.000 1.396 560 W CB -0.270 29.222 29.460 0.054 0.000 1.114 560 W HN 0.127 nan 8.180 nan 0.000 0.637 561 A N 0.891 123.275 122.820 -0.726 0.000 2.288 561 A HA 0.107 4.414 4.320 -0.023 0.000 0.216 561 A C 2.011 179.431 177.584 -0.273 0.000 1.199 561 A CA -0.054 51.599 52.037 -0.641 0.000 0.891 561 A CB -0.214 18.071 19.000 -1.193 0.000 0.923 561 A HN 0.098 nan 8.150 nan 0.000 0.500 562 K N 0.650 120.926 120.400 -0.207 0.000 2.052 562 K HA -0.173 4.133 4.320 -0.023 0.000 0.215 562 K C 0.645 177.214 176.600 -0.052 0.000 1.053 562 K CA 1.701 57.923 56.287 -0.107 0.000 0.934 562 K CB -0.138 32.321 32.500 -0.068 0.000 0.717 562 K HN 0.395 nan 8.250 nan 0.000 0.450 563 N N 0.578 119.264 118.700 -0.022 0.000 2.270 563 N HA 0.077 4.804 4.740 -0.023 0.000 0.198 563 N C -0.194 175.338 175.510 0.036 0.000 1.117 563 N CA 0.119 53.172 53.050 0.005 0.000 0.845 563 N CB 0.360 38.853 38.487 0.009 0.000 0.980 563 N HN 0.108 nan 8.380 nan 0.000 0.486 564 L N 1.377 122.637 121.223 0.063 0.000 2.410 564 L HA 0.129 4.456 4.340 -0.023 0.000 0.273 564 L C 0.795 177.764 176.870 0.166 0.000 1.144 564 L CA 0.289 55.235 54.840 0.176 0.000 0.863 564 L CB 0.441 42.657 42.059 0.261 0.000 1.140 564 L HN -0.245 nan 8.230 nan 0.000 0.463 565 K N 3.830 124.343 120.400 0.188 0.000 2.244 565 K HA 0.290 4.596 4.320 -0.023 0.000 0.260 565 K C 0.719 177.445 176.600 0.210 0.000 0.951 565 K CA -0.527 55.828 56.287 0.114 0.000 0.826 565 K CB 1.709 34.227 32.500 0.030 0.000 1.108 565 K HN 0.472 nan 8.250 nan 0.000 0.433 566 R N 1.220 121.776 120.500 0.094 0.000 2.127 566 R HA -0.099 4.228 4.340 -0.023 0.000 0.238 566 R C 1.220 177.572 176.300 0.086 0.000 1.134 566 R CA 1.073 57.208 56.100 0.058 0.000 0.975 566 R CB 0.221 30.361 30.300 -0.266 0.000 0.865 566 R HN 0.554 nan 8.270 nan 0.000 0.447 567 E N 0.623 120.832 120.200 0.016 0.000 2.418 567 E HA -0.122 4.214 4.350 -0.023 0.000 0.197 567 E C 0.406 176.979 176.600 -0.044 0.000 1.026 567 E CA 0.806 57.200 56.400 -0.010 0.000 0.862 567 E CB 0.057 29.744 29.700 -0.022 0.000 0.799 567 E HN 0.258 nan 8.360 nan 0.000 0.518 568 D N -0.770 119.569 120.400 -0.102 0.000 2.340 568 D HA 0.041 4.667 4.640 -0.023 0.000 0.220 568 D C -0.265 175.671 176.300 -0.608 0.000 1.039 568 D CA 0.262 54.055 54.000 -0.345 0.000 0.866 568 D CB -0.054 40.474 40.800 -0.454 0.000 0.913 568 D HN 0.036 nan 8.370 nan 0.000 0.523 569 F N 0.005 119.949 119.950 -0.010 0.000 2.579 569 F HA 0.540 5.055 4.527 -0.020 0.000 0.324 569 F C 0.643 176.443 175.800 0.000 0.000 1.058 569 F CA -1.016 56.990 58.000 0.011 0.000 0.944 569 F CB 1.634 40.666 39.000 0.054 0.000 1.245 569 F HN -0.519 nan 8.300 nan 0.000 0.477 570 R N 1.490 122.114 120.500 0.206 0.000 2.698 570 R HA 0.556 4.883 4.340 -0.023 0.000 0.275 570 R C -1.490 174.890 176.300 0.133 0.000 1.001 570 R CA -0.888 55.288 56.100 0.127 0.000 0.896 570 R CB 2.237 32.585 30.300 0.080 0.000 1.218 570 R HN 0.614 nan 8.270 nan 0.000 0.462 571 L N 2.975 124.265 121.223 0.111 0.000 2.334 571 L HA 0.512 4.838 4.340 -0.023 0.000 0.277 571 L C 0.129 177.066 176.870 0.112 0.000 1.075 571 L CA -0.722 54.184 54.840 0.110 0.000 0.804 571 L CB 0.717 42.838 42.059 0.102 0.000 1.174 571 L HN 0.264 nan 8.230 nan 0.000 0.438 572 L N 2.421 123.729 121.223 0.141 0.000 2.265 572 L HA 0.382 4.709 4.340 -0.023 0.000 0.289 572 L C -0.423 176.516 176.870 0.115 0.000 1.033 572 L CA -0.535 54.413 54.840 0.180 0.000 0.814 572 L CB 1.296 43.542 42.059 0.311 0.000 1.203 572 L HN 0.703 nan 8.230 nan 0.000 0.423 573 c N 2.887 121.521 118.600 0.056 0.000 2.382 573 c HA 0.263 4.819 4.570 -0.023 0.000 0.363 573 c C 1.978 175.990 174.090 -0.131 0.000 1.213 573 c CA -0.807 55.487 56.329 -0.058 0.000 2.363 573 c CB 0.986 43.468 42.510 -0.046 0.000 2.397 573 c HN 0.805 nan 8.230 nan 0.000 0.573 574 L N 1.363 122.410 121.223 -0.293 0.000 2.362 574 L HA -0.077 4.249 4.340 -0.023 0.000 0.219 574 L C 1.700 178.472 176.870 -0.162 0.000 1.134 574 L CA 1.166 55.752 54.840 -0.422 0.000 0.807 574 L CB -0.451 41.330 42.059 -0.464 0.000 0.927 574 L HN 0.816 nan 8.230 nan 0.000 0.447 575 D N -0.729 119.624 120.400 -0.079 0.000 2.319 575 D HA 0.056 4.682 4.640 -0.023 0.000 0.230 575 D C 1.384 177.711 176.300 0.044 0.000 1.094 575 D CA 0.597 54.589 54.000 -0.014 0.000 0.856 575 D CB 0.139 40.924 40.800 -0.025 0.000 0.915 575 D HN 0.189 nan 8.370 nan 0.000 0.517 576 G N -1.020 107.836 108.800 0.095 0.000 2.176 576 G HA2 -0.261 3.685 3.960 -0.023 0.000 0.253 576 G HA3 -0.261 3.685 3.960 -0.023 0.000 0.253 576 G C 0.446 175.408 174.900 0.103 0.000 0.979 576 G CA 0.423 45.605 45.100 0.135 0.000 0.641 576 G HN 0.539 nan 8.290 nan 0.000 0.530 577 T N -0.114 114.485 114.554 0.075 0.000 2.912 577 T HA 0.716 5.053 4.350 -0.023 0.000 0.280 577 T C 0.313 175.055 174.700 0.070 0.000 0.989 577 T CA -0.314 61.821 62.100 0.059 0.000 0.995 577 T CB 0.757 69.644 68.868 0.032 0.000 1.077 577 T HN 0.368 nan 8.240 nan 0.000 0.531 578 R N 1.406 121.942 120.500 0.059 0.000 2.513 578 R HA 0.551 4.878 4.340 -0.023 0.000 0.301 578 R C -0.791 175.540 176.300 0.053 0.000 0.968 578 R CA -0.710 55.429 56.100 0.065 0.000 0.872 578 R CB 1.836 32.173 30.300 0.061 0.000 1.177 578 R HN 0.429 nan 8.270 nan 0.000 0.444 579 K N 2.344 122.779 120.400 0.059 0.000 2.400 579 K HA 0.515 4.822 4.320 -0.023 0.000 0.246 579 K C -2.616 174.023 176.600 0.064 0.000 0.995 579 K CA -2.240 54.080 56.287 0.055 0.000 0.840 579 K CB 2.084 34.616 32.500 0.053 0.000 1.293 579 K HN 0.220 nan 8.250 nan 0.000 0.445 580 P HA -0.074 nan 4.420 nan 0.000 0.270 580 P C 0.652 178.001 177.300 0.082 0.000 1.223 580 P CA -0.326 62.810 63.100 0.061 0.000 0.785 580 P CB 0.490 32.222 31.700 0.054 0.000 0.923 581 V N -1.020 118.929 119.914 0.058 0.000 3.444 581 V HA -0.112 3.995 4.120 -0.023 0.000 0.271 581 V C 1.389 177.634 176.094 0.252 0.000 1.188 581 V CA 1.983 64.329 62.300 0.078 0.000 1.168 581 V CB -2.046 29.718 31.823 -0.099 0.000 0.810 581 V HN 0.639 nan 8.190 nan 0.000 0.500 582 T N -2.738 111.963 114.554 0.245 0.000 3.088 582 T HA 0.087 4.424 4.350 -0.023 0.000 0.259 582 T C 1.162 175.997 174.700 0.225 0.000 1.122 582 T CA 0.976 63.300 62.100 0.374 0.000 1.095 582 T CB -0.178 68.847 68.868 0.262 0.000 0.930 582 T HN 0.481 nan 8.240 nan 0.000 0.508 583 E N 0.513 120.812 120.200 0.165 0.000 2.423 583 E HA 0.603 4.939 4.350 -0.023 0.000 0.198 583 E C 1.643 178.313 176.600 0.117 0.000 1.038 583 E CA -0.011 56.457 56.400 0.114 0.000 1.011 583 E CB -0.217 29.533 29.700 0.082 0.000 1.118 583 E HN 0.550 nan 8.360 nan 0.000 0.451 584 A N 0.135 123.042 122.820 0.145 0.000 2.019 584 A HA -0.229 4.078 4.320 -0.023 0.000 0.219 584 A C 2.017 179.724 177.584 0.205 0.000 1.164 584 A CA 1.175 53.306 52.037 0.157 0.000 0.644 584 A CB -0.148 18.940 19.000 0.147 0.000 0.805 584 A HN 0.194 nan 8.150 nan 0.000 0.449 585 Q N 0.541 120.422 119.800 0.136 0.000 2.291 585 Q HA -0.093 4.234 4.340 -0.023 0.000 0.206 585 Q C 1.874 178.005 176.000 0.219 0.000 0.976 585 Q CA 1.866 57.758 55.803 0.147 0.000 0.875 585 Q CB -0.276 28.492 28.738 0.050 0.000 0.927 585 Q HN 0.744 nan 8.270 nan 0.000 0.450 586 S N -3.266 112.507 115.700 0.121 0.000 2.559 586 S HA 0.192 4.649 4.470 -0.023 0.000 0.226 586 S C 0.552 175.110 174.600 -0.070 0.000 1.000 586 S CA -0.157 58.052 58.200 0.015 0.000 0.948 586 S CB 0.166 63.371 63.200 0.009 0.000 0.870 586 S HN 0.274 nan 8.310 nan 0.000 0.497 587 c N 4.639 123.231 118.600 -0.014 0.000 3.495 587 c HA 0.520 5.076 4.570 -0.023 0.000 0.201 587 c C -0.412 173.679 174.090 0.001 0.000 1.408 587 c CA -0.540 55.757 56.329 -0.054 0.000 1.367 587 c CB -1.230 41.288 42.510 0.014 0.000 1.845 587 c HN 0.714 nan 8.230 nan 0.000 0.500 588 H N 0.696 119.746 119.070 -0.034 0.000 2.834 588 H HA 0.455 4.998 4.556 -0.022 0.000 0.369 588 H C 0.062 175.338 175.328 -0.087 0.000 1.174 588 H CA -0.904 55.123 56.048 -0.034 0.000 1.165 588 H CB 0.953 30.700 29.762 -0.026 0.000 1.820 588 H HN 0.287 nan 8.280 nan 0.000 0.558 589 L N 0.106 121.364 121.223 0.058 0.000 2.307 589 L HA 0.347 4.673 4.340 -0.023 0.000 0.211 589 L C 0.882 177.762 176.870 0.017 0.000 1.099 589 L CA 0.991 55.790 54.840 -0.068 0.000 0.816 589 L CB 0.014 42.046 42.059 -0.045 0.000 0.952 589 L HN 0.808 nan 8.230 nan 0.000 0.455 590 A N -0.731 122.180 122.820 0.152 0.000 2.522 590 A HA 0.474 4.780 4.320 -0.023 0.000 0.291 590 A C -1.628 175.920 177.584 -0.060 0.000 1.039 590 A CA -0.376 51.714 52.037 0.089 0.000 0.643 590 A CB 1.143 20.116 19.000 -0.045 0.000 1.310 590 A HN -0.219 nan 8.150 nan 0.000 0.436 591 V N 0.526 120.335 119.914 -0.176 0.000 2.384 591 V HA 0.816 4.923 4.120 -0.023 0.000 0.287 591 V C 0.242 176.109 176.094 -0.379 0.000 1.020 591 V CA 0.275 62.390 62.300 -0.308 0.000 0.850 591 V CB 0.746 32.392 31.823 -0.294 0.000 0.987 591 V HN 2.216 nan 8.190 nan 0.000 0.436 592 A N 8.629 131.098 122.820 -0.585 0.000 2.303 592 A HA 0.912 5.219 4.320 -0.023 0.000 0.317 592 A C -2.590 174.600 177.584 -0.656 0.000 1.149 592 A CA -1.919 49.637 52.037 -0.801 0.000 0.822 592 A CB 0.865 19.100 19.000 -1.276 0.000 1.131 592 A HN 0.800 nan 8.150 nan 0.000 0.493 593 P HA 0.077 nan 4.420 nan 0.000 0.271 593 P C -0.616 176.721 177.300 0.061 0.000 1.216 593 P CA -0.368 62.596 63.100 -0.226 0.000 0.776 593 P CB 0.496 32.060 31.700 -0.228 0.000 0.881 594 N N 1.179 120.014 118.700 0.226 0.000 2.381 594 N HA 0.004 4.731 4.740 -0.023 0.000 0.241 594 N C 0.516 176.402 175.510 0.627 0.000 1.279 594 N CA 0.206 53.537 53.050 0.468 0.000 0.896 594 N CB -0.244 38.441 38.487 0.330 0.000 1.118 594 N HN 0.476 nan 8.380 nan 0.000 0.438 595 H N -0.365 118.949 119.070 0.407 0.000 2.815 595 H HA 0.360 4.904 4.556 -0.020 0.000 0.350 595 H C -0.175 175.321 175.328 0.280 0.000 1.080 595 H CA -0.343 55.909 56.048 0.340 0.000 1.433 595 H CB 0.647 30.584 29.762 0.292 0.000 1.432 595 H HN 0.530 nan 8.280 nan 0.000 0.592 596 A N 2.956 125.959 122.820 0.306 0.000 2.539 596 A HA 0.423 4.729 4.320 -0.023 0.000 0.296 596 A C -0.765 176.913 177.584 0.157 0.000 1.073 596 A CA -0.711 51.425 52.037 0.165 0.000 0.700 596 A CB 1.296 20.217 19.000 -0.132 0.000 1.296 596 A HN 0.456 nan 8.150 nan 0.000 0.405 597 V N 1.628 121.658 119.914 0.193 0.000 2.555 597 V HA 0.445 4.551 4.120 -0.023 0.000 0.286 597 V C 0.385 176.514 176.094 0.058 0.000 1.044 597 V CA 0.049 62.465 62.300 0.194 0.000 1.026 597 V CB 0.866 32.908 31.823 0.365 0.000 0.981 597 V HN 1.043 nan 8.190 nan 0.000 0.480 598 V N 2.320 122.226 119.914 -0.012 0.000 2.960 598 V HA 1.066 5.173 4.120 -0.023 0.000 0.315 598 V C -0.260 175.790 176.094 -0.074 0.000 1.087 598 V CA -0.315 61.962 62.300 -0.037 0.000 0.982 598 V CB 1.920 33.719 31.823 -0.041 0.000 1.039 598 V HN 1.036 nan 8.190 nan 0.000 0.437 599 S N 1.872 117.543 115.700 -0.048 0.000 2.615 599 S HA 0.613 5.070 4.470 -0.023 0.000 0.269 599 S C -0.769 173.812 174.600 -0.032 0.000 1.161 599 S CA -1.129 57.039 58.200 -0.052 0.000 0.817 599 S CB 1.700 64.890 63.200 -0.016 0.000 1.131 599 S HN 0.996 nan 8.310 nan 0.000 0.467 600 R N 1.009 121.490 120.500 -0.032 0.000 2.537 600 R HA 0.244 4.571 4.340 -0.023 0.000 0.280 600 R C 1.684 177.985 176.300 0.002 0.000 1.058 600 R CA 0.607 56.694 56.100 -0.021 0.000 1.057 600 R CB 0.651 30.936 30.300 -0.024 0.000 0.973 600 R HN 0.836 nan 8.270 nan 0.000 0.438 601 S N 2.382 118.086 115.700 0.007 0.000 2.392 601 S HA -0.197 4.259 4.470 -0.023 0.000 0.232 601 S C 1.301 175.918 174.600 0.029 0.000 1.041 601 S CA 2.071 60.285 58.200 0.023 0.000 1.026 601 S CB -0.157 63.058 63.200 0.025 0.000 0.845 601 S HN 0.810 nan 8.310 nan 0.000 0.465 602 D N -0.636 119.776 120.400 0.021 0.000 2.371 602 D HA -0.053 4.574 4.640 -0.023 0.000 0.221 602 D C 1.533 177.854 176.300 0.036 0.000 0.986 602 D CA 0.324 54.338 54.000 0.024 0.000 0.899 602 D CB -0.230 40.578 40.800 0.013 0.000 0.902 602 D HN 0.344 nan 8.370 nan 0.000 0.530 603 R N -0.220 120.307 120.500 0.045 0.000 2.446 603 R HA 0.348 4.674 4.340 -0.023 0.000 0.254 603 R C 1.907 178.275 176.300 0.113 0.000 0.918 603 R CA 0.525 56.672 56.100 0.078 0.000 1.069 603 R CB 0.115 30.452 30.300 0.063 0.000 1.194 603 R HN 0.180 nan 8.270 nan 0.000 0.534 604 A N 1.489 124.359 122.820 0.083 0.000 1.892 604 A HA -0.190 4.116 4.320 -0.023 0.000 0.218 604 A C 2.278 179.924 177.584 0.102 0.000 1.188 604 A CA 2.206 54.293 52.037 0.084 0.000 0.631 604 A CB -0.536 18.502 19.000 0.064 0.000 0.822 604 A HN 0.281 nan 8.150 nan 0.000 0.447 605 A N -1.632 121.251 122.820 0.105 0.000 1.902 605 A HA -0.229 4.077 4.320 -0.023 0.000 0.217 605 A C 2.165 179.830 177.584 0.134 0.000 1.181 605 A CA 1.809 53.910 52.037 0.107 0.000 0.623 605 A CB -0.932 18.126 19.000 0.096 0.000 0.818 605 A HN 0.794 nan 8.150 nan 0.000 0.443 606 H N -0.490 118.621 119.070 0.070 0.000 2.363 606 H HA -0.054 4.489 4.556 -0.021 0.000 0.301 606 H C 2.044 177.437 175.328 0.108 0.000 1.074 606 H CA 1.847 57.943 56.048 0.081 0.000 1.354 606 H CB 0.087 29.893 29.762 0.073 0.000 1.397 606 H HN 0.232 nan 8.280 nan 0.000 0.516 607 V N 1.357 121.318 119.914 0.079 0.000 2.295 607 V HA -0.225 3.882 4.120 -0.023 0.000 0.246 607 V C 2.543 178.698 176.094 0.101 0.000 1.049 607 V CA 2.164 64.514 62.300 0.083 0.000 1.024 607 V CB -0.572 31.337 31.823 0.144 0.000 0.648 607 V HN 0.471 nan 8.190 nan 0.000 0.447 608 E N -0.021 120.241 120.200 0.104 0.000 2.058 608 E HA -0.337 4.000 4.350 -0.023 0.000 0.194 608 E C 2.318 178.973 176.600 0.091 0.000 0.997 608 E CA 1.967 58.434 56.400 0.112 0.000 0.801 608 E CB -0.219 29.539 29.700 0.096 0.000 0.746 608 E HN 0.706 nan 8.360 nan 0.000 0.450 609 Q N 0.316 120.145 119.800 0.048 0.000 2.061 609 Q HA -0.181 4.145 4.340 -0.023 0.000 0.204 609 Q C 2.239 178.269 176.000 0.050 0.000 0.984 609 Q CA 2.153 57.977 55.803 0.035 0.000 0.846 609 Q CB -0.066 28.677 28.738 0.008 0.000 0.902 609 Q HN 0.283 nan 8.270 nan 0.000 0.421 610 V N 0.909 120.821 119.914 -0.004 0.000 2.343 610 V HA -0.255 3.851 4.120 -0.023 0.000 0.247 610 V C 2.397 178.602 176.094 0.185 0.000 1.051 610 V CA 1.277 63.617 62.300 0.067 0.000 1.036 610 V CB -0.521 31.287 31.823 -0.025 0.000 0.654 610 V HN 0.320 nan 8.190 nan 0.000 0.451 611 L N -0.739 120.606 121.223 0.204 0.000 2.046 611 L HA -0.133 4.193 4.340 -0.023 0.000 0.208 611 L C 2.231 179.213 176.870 0.186 0.000 1.077 611 L CA 1.775 56.769 54.840 0.256 0.000 0.747 611 L CB -0.791 41.452 42.059 0.308 0.000 0.896 611 L HN 0.230 nan 8.230 nan 0.000 0.432 612 L N -1.663 119.655 121.223 0.158 0.000 2.083 612 L HA -0.264 4.062 4.340 -0.023 0.000 0.209 612 L C 2.585 179.538 176.870 0.137 0.000 1.083 612 L CA 1.280 56.195 54.840 0.126 0.000 0.752 612 L CB -0.621 41.502 42.059 0.107 0.000 0.899 612 L HN 0.394 nan 8.230 nan 0.000 0.433 613 H N -0.568 118.535 119.070 0.056 0.000 2.403 613 H HA -0.098 4.446 4.556 -0.019 0.000 0.298 613 H C 2.283 177.634 175.328 0.039 0.000 1.059 613 H CA 1.177 57.245 56.048 0.033 0.000 1.363 613 H CB 0.191 29.974 29.762 0.034 0.000 1.410 613 H HN 0.127 nan 8.280 nan 0.000 0.528 614 Q N 0.337 120.161 119.800 0.039 0.000 2.170 614 Q HA -0.180 4.146 4.340 -0.023 0.000 0.203 614 Q C 2.293 178.289 176.000 -0.007 0.000 0.976 614 Q CA 1.862 57.724 55.803 0.099 0.000 0.858 614 Q CB -0.245 28.739 28.738 0.410 0.000 0.907 614 Q HN 0.870 nan 8.270 nan 0.000 0.433 615 Q N -1.001 118.774 119.800 -0.042 0.000 2.269 615 Q HA 0.106 4.433 4.340 -0.023 0.000 0.201 615 Q C 1.850 177.775 176.000 -0.124 0.000 0.946 615 Q CA 0.971 56.707 55.803 -0.112 0.000 0.877 615 Q CB -0.145 28.582 28.738 -0.017 0.000 0.963 615 Q HN 0.181 nan 8.270 nan 0.000 0.472 616 A N 1.540 124.295 122.820 -0.108 0.000 1.972 616 A HA -0.082 4.225 4.320 -0.023 0.000 0.219 616 A C 2.080 179.525 177.584 -0.231 0.000 1.169 616 A CA 1.178 53.149 52.037 -0.109 0.000 0.635 616 A CB -0.507 18.478 19.000 -0.026 0.000 0.810 616 A HN 0.432 nan 8.150 nan 0.000 0.446 617 L N -2.764 118.207 121.223 -0.421 0.000 2.102 617 L HA 0.039 4.366 4.340 -0.023 0.000 0.202 617 L C 1.367 177.762 176.870 -0.792 0.000 1.076 617 L CA 1.015 55.415 54.840 -0.732 0.000 0.761 617 L CB -0.277 41.032 42.059 -1.249 0.000 0.921 617 L HN 0.420 nan 8.230 nan 0.000 0.444 618 F N -0.427 119.407 119.950 -0.193 0.000 2.683 618 F HA 0.351 4.858 4.527 -0.032 0.000 0.306 618 F C 1.349 176.867 175.800 -0.470 0.000 1.102 618 F CA -0.660 57.172 58.000 -0.280 0.000 1.244 618 F CB -0.510 38.346 39.000 -0.240 0.000 1.029 618 F HN -0.138 nan 8.300 nan 0.000 0.545 619 G N 0.213 108.858 108.800 -0.259 0.000 2.516 619 G HA2 0.105 4.052 3.960 -0.023 0.000 0.276 619 G HA3 0.105 4.052 3.960 -0.023 0.000 0.276 619 G C 1.061 175.907 174.900 -0.090 0.000 1.390 619 G CA -0.304 44.659 45.100 -0.229 0.000 1.050 619 G HN 0.138 nan 8.290 nan 0.000 0.519 620 K N -0.560 119.873 120.400 0.055 0.000 2.034 620 K HA -0.162 4.145 4.320 -0.023 0.000 0.214 620 K C 1.311 177.900 176.600 -0.019 0.000 1.051 620 K CA 2.193 58.499 56.287 0.032 0.000 0.931 620 K CB -0.213 32.312 32.500 0.043 0.000 0.715 620 K HN 0.520 nan 8.250 nan 0.000 0.446 621 N N -0.246 118.439 118.700 -0.025 0.000 2.401 621 N HA 0.198 4.924 4.740 -0.023 0.000 0.264 621 N C -0.506 174.971 175.510 -0.054 0.000 1.238 621 N CA -0.205 52.824 53.050 -0.035 0.000 0.889 621 N CB 1.487 39.959 38.487 -0.025 0.000 1.196 621 N HN 0.213 nan 8.380 nan 0.000 0.511 622 G N 0.516 109.268 108.800 -0.079 0.000 2.664 622 G HA2 -0.036 3.910 3.960 -0.023 0.000 0.242 622 G HA3 -0.036 3.910 3.960 -0.023 0.000 0.242 622 G C 0.976 175.803 174.900 -0.121 0.000 1.225 622 G CA -0.387 44.639 45.100 -0.124 0.000 0.849 622 G HN 0.115 nan 8.290 nan 0.000 0.581 623 K N 0.393 120.699 120.400 -0.158 0.000 2.152 623 K HA -0.084 4.222 4.320 -0.023 0.000 0.206 623 K C 1.014 177.549 176.600 -0.108 0.000 1.048 623 K CA 1.164 57.374 56.287 -0.127 0.000 0.933 623 K CB 0.096 32.507 32.500 -0.149 0.000 0.721 623 K HN 0.413 nan 8.250 nan 0.000 0.447 624 N N -0.348 118.264 118.700 -0.147 0.000 2.159 624 N HA -0.016 4.711 4.740 -0.023 0.000 0.217 624 N C 1.371 176.935 175.510 0.090 0.000 1.223 624 N CA 0.006 53.042 53.050 -0.023 0.000 0.896 624 N CB -0.056 38.416 38.487 -0.026 0.000 1.064 624 N HN 0.137 nan 8.380 nan 0.000 0.518 625 c N 2.407 121.019 118.600 0.020 0.000 2.581 625 c HA 0.036 4.592 4.570 -0.023 0.000 0.287 625 c C -0.473 173.608 174.090 -0.016 0.000 1.241 625 c CA 1.274 57.609 56.329 0.010 0.000 1.747 625 c CB -1.087 41.372 42.510 -0.084 0.000 2.090 625 c HN 0.187 nan 8.230 nan 0.000 0.460 626 P HA -0.096 nan 4.420 nan 0.000 0.216 626 P C 0.985 178.286 177.300 0.001 0.000 1.153 626 P CA 2.122 65.207 63.100 -0.024 0.000 0.858 626 P CB -0.295 31.392 31.700 -0.021 0.000 0.789 627 D N -0.387 120.025 120.400 0.020 0.000 2.085 627 D HA -0.092 4.535 4.640 -0.023 0.000 0.199 627 D C 1.730 178.071 176.300 0.069 0.000 0.981 627 D CA 1.269 55.291 54.000 0.036 0.000 0.834 627 D CB -0.216 40.603 40.800 0.031 0.000 0.992 627 D HN 0.297 nan 8.370 nan 0.000 0.457 628 K N -1.178 119.294 120.400 0.120 0.000 2.286 628 K HA 0.165 4.471 4.320 -0.023 0.000 0.203 628 K C 0.115 176.869 176.600 0.257 0.000 1.078 628 K CA -0.022 56.370 56.287 0.175 0.000 0.957 628 K CB 1.348 33.977 32.500 0.216 0.000 1.018 628 K HN 0.037 nan 8.250 nan 0.000 0.484 629 F N 0.419 120.421 119.950 0.086 0.000 2.654 629 F HA 0.265 4.794 4.527 0.002 0.000 0.314 629 F C -1.934 173.854 175.800 -0.020 0.000 1.116 629 F CA -1.137 56.844 58.000 -0.032 0.000 1.017 629 F CB 1.242 40.106 39.000 -0.227 0.000 1.285 629 F HN -0.135 nan 8.300 nan 0.000 0.448 630 c N 7.273 125.304 118.600 -0.948 0.000 2.301 630 c HA 0.385 4.941 4.570 -0.023 0.000 0.323 630 c C 1.604 174.918 174.090 -1.294 0.000 1.265 630 c CA -0.667 55.167 56.329 -0.824 0.000 1.503 630 c CB 0.522 42.780 42.510 -0.421 0.000 2.195 630 c HN 1.046 nan 8.230 nan 0.000 0.477 631 L N 1.501 121.989 121.223 -1.224 0.000 2.083 631 L HA -0.076 4.250 4.340 -0.023 0.000 0.209 631 L C 1.197 177.605 176.870 -0.771 0.000 1.083 631 L CA 1.876 56.001 54.840 -1.193 0.000 0.752 631 L CB -0.118 41.040 42.059 -1.501 0.000 0.899 631 L HN 0.682 nan 8.230 nan 0.000 0.433 632 F N -0.371 119.347 119.950 -0.387 0.000 2.660 632 F HA 0.217 4.720 4.527 -0.040 0.000 0.297 632 F C 0.458 176.165 175.800 -0.154 0.000 1.132 632 F CA -0.259 57.606 58.000 -0.226 0.000 1.372 632 F CB -0.425 38.438 39.000 -0.228 0.000 1.003 632 F HN -0.180 nan 8.300 nan 0.000 0.524 633 K N -0.056 120.284 120.400 -0.100 0.000 2.318 633 K HA 0.642 4.949 4.320 -0.023 0.000 0.249 633 K C 0.293 176.858 176.600 -0.059 0.000 0.942 633 K CA -0.413 55.830 56.287 -0.073 0.000 0.808 633 K CB 1.850 34.278 32.500 -0.120 0.000 1.189 633 K HN -0.081 nan 8.250 nan 0.000 0.428 634 S N 0.402 116.103 115.700 0.002 0.000 2.814 634 S HA 0.037 4.493 4.470 -0.023 0.000 0.193 634 S C -1.224 173.409 174.600 0.054 0.000 0.786 634 S CA -0.578 57.643 58.200 0.034 0.000 0.913 634 S CB -1.127 62.115 63.200 0.071 0.000 1.543 634 S HN 0.702 nan 8.310 nan 0.000 0.552 635 E N 0.151 120.373 120.200 0.035 0.000 2.332 635 E HA -0.251 4.086 4.350 -0.023 0.000 0.162 635 E C 0.342 176.984 176.600 0.070 0.000 1.637 635 E CA 0.597 57.023 56.400 0.042 0.000 0.654 635 E CB -2.743 26.981 29.700 0.039 0.000 1.072 635 E HN 0.696 nan 8.360 nan 0.000 0.336 636 T N -0.693 113.903 114.554 0.070 0.000 7.578 636 T HA -0.309 4.028 4.350 -0.023 0.000 0.299 636 T C 0.906 175.697 174.700 0.152 0.000 2.097 636 T CA 2.183 64.342 62.100 0.099 0.000 3.248 636 T CB -0.612 68.311 68.868 0.091 0.000 2.014 636 T HN 0.584 nan 8.240 nan 0.000 1.198 637 K N 0.674 121.161 120.400 0.145 0.000 2.400 637 K HA 0.249 4.555 4.320 -0.023 0.000 0.194 637 K C 0.797 177.505 176.600 0.181 0.000 1.033 637 K CA 0.582 56.971 56.287 0.170 0.000 1.021 637 K CB 0.010 32.599 32.500 0.148 0.000 0.808 637 K HN 0.655 nan 8.250 nan 0.000 0.505 638 N N 1.417 120.217 118.700 0.167 0.000 2.714 638 N HA -0.183 4.544 4.740 -0.023 0.000 0.253 638 N C -1.264 174.366 175.510 0.199 0.000 1.024 638 N CA -0.095 53.069 53.050 0.189 0.000 0.726 638 N CB -1.240 37.378 38.487 0.218 0.000 0.908 638 N HN 0.165 nan 8.380 nan 0.000 0.542 639 L N 1.035 122.363 121.223 0.175 0.000 2.281 639 L HA 0.305 4.632 4.340 -0.023 0.000 0.285 639 L C 1.613 178.568 176.870 0.141 0.000 1.074 639 L CA -0.467 54.467 54.840 0.157 0.000 0.817 639 L CB 0.755 42.896 42.059 0.137 0.000 1.168 639 L HN 0.338 nan 8.230 nan 0.000 0.434 640 L N 1.532 122.808 121.223 0.088 0.000 3.417 640 L HA -0.339 3.988 4.340 -0.023 0.000 0.368 640 L C -0.337 176.269 176.870 -0.441 0.000 0.810 640 L CA 1.516 56.291 54.840 -0.108 0.000 3.108 640 L CB -1.122 40.865 42.059 -0.121 0.000 0.687 640 L HN 0.422 nan 8.230 nan 0.000 0.756 641 F N -0.687 119.399 119.950 0.226 0.000 2.626 641 F HA 0.472 4.985 4.527 -0.023 0.000 0.311 641 F C 0.526 176.421 175.800 0.159 0.000 1.088 641 F CA -0.988 57.146 58.000 0.223 0.000 0.949 641 F CB 0.762 39.930 39.000 0.280 0.000 1.322 641 F HN -0.163 nan 8.300 nan 0.000 0.461 642 N N 1.236 120.108 118.700 0.286 0.000 2.518 642 N HA 0.029 4.756 4.740 -0.023 0.000 0.266 642 N C 0.263 175.833 175.510 0.101 0.000 1.196 642 N CA 0.131 53.260 53.050 0.132 0.000 0.947 642 N CB 0.839 39.312 38.487 -0.023 0.000 1.098 642 N HN 0.579 nan 8.380 nan 0.000 0.450 643 D N 0.343 120.788 120.400 0.075 0.000 2.310 643 D HA -0.121 4.505 4.640 -0.023 0.000 0.212 643 D C 1.073 177.367 176.300 -0.009 0.000 0.965 643 D CA 0.891 54.925 54.000 0.056 0.000 0.879 643 D CB -0.086 40.743 40.800 0.048 0.000 0.921 643 D HN 0.592 nan 8.370 nan 0.000 0.510 644 N N -0.001 118.659 118.700 -0.067 0.000 2.383 644 N HA -0.065 4.662 4.740 -0.023 0.000 0.192 644 N C -0.233 175.177 175.510 -0.166 0.000 1.141 644 N CA 0.064 53.048 53.050 -0.109 0.000 0.851 644 N CB -0.582 37.826 38.487 -0.132 0.000 0.976 644 N HN -0.231 nan 8.380 nan 0.000 0.465 645 T N 0.914 115.323 114.554 -0.243 0.000 2.817 645 T HA -0.011 4.325 4.350 -0.023 0.000 0.295 645 T C 0.942 175.355 174.700 -0.479 0.000 0.958 645 T CA -0.142 61.677 62.100 -0.469 0.000 1.157 645 T CB 1.527 69.865 68.868 -0.883 0.000 0.898 645 T HN 0.281 nan 8.240 nan 0.000 0.536 646 E N 1.143 121.148 120.200 -0.326 0.000 2.122 646 E HA 0.014 4.351 4.350 -0.023 0.000 0.190 646 E C 0.805 177.293 176.600 -0.186 0.000 0.977 646 E CA 0.564 56.854 56.400 -0.183 0.000 0.820 646 E CB 0.302 29.933 29.700 -0.115 0.000 0.770 646 E HN 0.877 nan 8.360 nan 0.000 0.462 647 c N -2.240 116.175 118.600 -0.309 0.000 3.259 647 c HA 0.529 5.085 4.570 -0.023 0.000 0.344 647 c C -1.326 172.618 174.090 -0.242 0.000 1.401 647 c CA -1.375 54.837 56.329 -0.194 0.000 1.219 647 c CB 0.112 42.603 42.510 -0.030 0.000 1.521 647 c HN 0.094 nan 8.230 nan 0.000 0.455 648 L N 2.336 123.512 121.223 -0.077 0.000 2.275 648 L HA 0.682 5.008 4.340 -0.023 0.000 0.288 648 L C 0.714 177.606 176.870 0.035 0.000 1.046 648 L CA -0.043 54.795 54.840 -0.002 0.000 0.805 648 L CB 1.352 43.468 42.059 0.095 0.000 1.193 648 L HN 1.025 nan 8.230 nan 0.000 0.426 649 A N 4.324 127.168 122.820 0.041 0.000 2.312 649 A HA 0.554 4.861 4.320 -0.023 0.000 0.326 649 A C -0.273 177.351 177.584 0.066 0.000 1.172 649 A CA -0.745 51.317 52.037 0.043 0.000 0.821 649 A CB 0.718 19.735 19.000 0.027 0.000 1.166 649 A HN 0.684 nan 8.150 nan 0.000 0.493 650 K N 1.071 121.505 120.400 0.057 0.000 2.276 650 K HA 0.240 4.546 4.320 -0.023 0.000 0.259 650 K C 0.327 176.968 176.600 0.069 0.000 1.001 650 K CA -0.154 56.171 56.287 0.063 0.000 0.927 650 K CB 0.530 33.061 32.500 0.052 0.000 0.969 650 K HN 0.635 nan 8.250 nan 0.000 0.490 651 L N 0.692 121.962 121.223 0.079 0.000 2.189 651 L HA 0.129 4.456 4.340 -0.023 0.000 0.199 651 L C 0.732 177.651 176.870 0.082 0.000 1.074 651 L CA 0.533 55.434 54.840 0.102 0.000 0.783 651 L CB -0.190 41.945 42.059 0.126 0.000 0.955 651 L HN 1.005 nan 8.230 nan 0.000 0.460 652 G N -0.371 108.470 108.800 0.068 0.000 3.277 652 G HA2 0.124 4.071 3.960 -0.023 0.000 0.684 652 G HA3 0.124 4.071 3.960 -0.023 0.000 0.684 652 G C 0.614 175.548 174.900 0.056 0.000 0.923 652 G CA -0.060 45.071 45.100 0.053 0.000 0.779 652 G HN 0.845 nan 8.290 nan 0.000 0.508 653 G N 2.195 111.024 108.800 0.049 0.000 2.159 653 G HA2 -0.094 3.853 3.960 -0.023 0.000 0.227 653 G HA3 -0.094 3.853 3.960 -0.023 0.000 0.227 653 G C 0.659 175.593 174.900 0.057 0.000 0.986 653 G CA 0.520 45.648 45.100 0.047 0.000 0.651 653 G HN 2.022 nan 8.290 nan 0.000 0.523 654 R N -0.425 120.112 120.500 0.062 0.000 2.544 654 R HA -0.162 4.165 4.340 -0.023 0.000 0.227 654 R C -1.937 174.410 176.300 0.078 0.000 0.776 654 R CA 1.096 57.237 56.100 0.067 0.000 0.538 654 R CB -1.266 29.067 30.300 0.055 0.000 1.265 654 R HN 0.553 nan 8.270 nan 0.000 0.528 655 P HA 0.021 nan 4.420 nan 0.000 0.275 655 P C 0.406 177.782 177.300 0.126 0.000 1.228 655 P CA -0.087 63.085 63.100 0.120 0.000 0.786 655 P CB 0.805 32.613 31.700 0.181 0.000 0.927 656 T N -0.227 114.389 114.554 0.102 0.000 2.754 656 T HA 0.097 4.434 4.350 -0.023 0.000 0.286 656 T C 1.302 176.096 174.700 0.157 0.000 0.997 656 T CA -0.205 61.966 62.100 0.118 0.000 0.982 656 T CB -0.041 68.860 68.868 0.055 0.000 1.027 656 T HN 0.530 nan 8.240 nan 0.000 0.529 657 Y N -0.526 119.837 120.300 0.105 0.000 2.352 657 Y HA 0.116 4.652 4.550 -0.023 0.000 0.292 657 Y C 2.135 178.149 175.900 0.190 0.000 1.136 657 Y CA 1.069 59.262 58.100 0.155 0.000 1.227 657 Y CB -0.644 37.870 38.460 0.090 0.000 0.991 657 Y HN 0.722 nan 8.280 nan 0.000 0.545 658 E N 0.779 120.585 120.200 -0.656 0.000 2.046 658 E HA -0.149 4.187 4.350 -0.023 0.000 0.190 658 E C 1.971 178.494 176.600 -0.127 0.000 0.982 658 E CA 1.264 57.384 56.400 -0.467 0.000 0.800 658 E CB -0.068 29.336 29.700 -0.494 0.000 0.756 658 E HN 0.663 nan 8.360 nan 0.000 0.449 659 E N 0.082 120.246 120.200 -0.060 0.000 2.077 659 E HA -0.219 4.118 4.350 -0.023 0.000 0.193 659 E C 1.824 178.450 176.600 0.043 0.000 0.989 659 E CA 1.012 57.414 56.400 0.003 0.000 0.800 659 E CB -0.153 29.566 29.700 0.032 0.000 0.746 659 E HN 0.257 nan 8.360 nan 0.000 0.452 660 Y N 1.131 121.448 120.300 0.029 0.000 2.145 660 Y HA -0.198 4.337 4.550 -0.024 0.000 0.286 660 Y C 1.827 177.786 175.900 0.098 0.000 1.145 660 Y CA 1.512 59.657 58.100 0.076 0.000 1.148 660 Y CB -0.057 38.476 38.460 0.121 0.000 0.981 660 Y HN -0.044 nan 8.280 nan 0.000 0.507 661 L N -0.520 120.759 121.223 0.094 0.000 2.179 661 L HA 0.167 4.493 4.340 -0.023 0.000 0.208 661 L C 1.118 178.022 176.870 0.056 0.000 1.096 661 L CA 0.550 55.465 54.840 0.126 0.000 0.779 661 L CB -1.035 41.237 42.059 0.356 0.000 0.922 661 L HN 0.433 nan 8.230 nan 0.000 0.443 662 G N -0.651 108.156 108.800 0.013 0.000 2.692 662 G HA2 -0.204 3.743 3.960 -0.023 0.000 0.686 662 G HA3 -0.204 3.743 3.960 -0.023 0.000 0.686 662 G C 0.314 175.229 174.900 0.024 0.000 1.243 662 G CA -0.279 44.821 45.100 -0.001 0.000 0.782 662 G HN 0.007 nan 8.290 nan 0.000 0.625 663 T N 0.838 115.394 114.554 0.003 0.000 2.915 663 T HA -0.036 4.300 4.350 -0.023 0.000 0.269 663 T C 2.055 176.765 174.700 0.016 0.000 1.071 663 T CA 1.813 63.915 62.100 0.002 0.000 1.132 663 T CB -0.088 68.776 68.868 -0.006 0.000 0.878 663 T HN 0.566 nan 8.240 nan 0.000 0.479 664 E N 0.742 120.958 120.200 0.027 0.000 2.012 664 E HA -0.135 4.202 4.350 -0.023 0.000 0.197 664 E C 1.963 178.615 176.600 0.086 0.000 1.007 664 E CA 1.333 57.757 56.400 0.040 0.000 0.816 664 E CB -0.503 29.216 29.700 0.031 0.000 0.762 664 E HN 0.515 nan 8.360 nan 0.000 0.451 665 Y N 1.547 121.819 120.300 -0.047 0.000 2.181 665 Y HA -0.176 4.361 4.550 -0.021 0.000 0.288 665 Y C 2.327 178.201 175.900 -0.043 0.000 1.146 665 Y CA 0.752 58.823 58.100 -0.049 0.000 1.164 665 Y CB -0.468 37.965 38.460 -0.046 0.000 0.982 665 Y HN -0.190 nan 8.280 nan 0.000 0.515 666 V N -0.037 119.828 119.914 -0.081 0.000 2.343 666 V HA -0.323 3.783 4.120 -0.023 0.000 0.247 666 V C 2.556 178.580 176.094 -0.117 0.000 1.051 666 V CA 2.513 64.745 62.300 -0.114 0.000 1.036 666 V CB -1.487 30.360 31.823 0.042 0.000 0.654 666 V HN 0.642 nan 8.190 nan 0.000 0.451 667 T N -1.175 113.345 114.554 -0.057 0.000 2.867 667 T HA -0.080 4.256 4.350 -0.023 0.000 0.268 667 T C 1.882 176.535 174.700 -0.079 0.000 1.057 667 T CA 1.385 63.457 62.100 -0.045 0.000 1.136 667 T CB -0.348 68.510 68.868 -0.017 0.000 0.874 667 T HN 0.451 nan 8.240 nan 0.000 0.466 668 A N 1.468 124.232 122.820 -0.093 0.000 1.898 668 A HA 0.180 4.486 4.320 -0.023 0.000 0.216 668 A C 2.342 179.817 177.584 -0.181 0.000 1.181 668 A CA 1.198 53.181 52.037 -0.091 0.000 0.620 668 A CB -0.743 18.252 19.000 -0.008 0.000 0.819 668 A HN 0.578 nan 8.150 nan 0.000 0.442 669 I N -0.195 120.156 120.570 -0.365 0.000 2.202 669 I HA -0.248 3.908 4.170 -0.023 0.000 0.242 669 I C 2.972 178.872 176.117 -0.361 0.000 1.091 669 I CA 1.016 62.011 61.300 -0.509 0.000 1.368 669 I CB -0.336 37.026 38.000 -1.063 0.000 1.058 669 I HN 0.336 nan 8.210 nan 0.000 0.410 670 A N 1.003 123.665 122.820 -0.263 0.000 1.883 670 A HA -0.234 4.072 4.320 -0.023 0.000 0.217 670 A C 2.137 179.695 177.584 -0.044 0.000 1.186 670 A CA 1.996 53.990 52.037 -0.071 0.000 0.624 670 A CB -0.786 18.225 19.000 0.019 0.000 0.822 670 A HN 0.428 nan 8.150 nan 0.000 0.444 671 N N -0.313 118.354 118.700 -0.055 0.000 2.104 671 N HA -0.162 4.565 4.740 -0.023 0.000 0.190 671 N C 1.686 177.183 175.510 -0.021 0.000 1.024 671 N CA 1.719 54.752 53.050 -0.030 0.000 0.853 671 N CB -0.476 37.992 38.487 -0.032 0.000 1.008 671 N HN 0.447 nan 8.380 nan 0.000 0.424 672 L N 2.105 123.299 121.223 -0.049 0.000 2.027 672 L HA -0.042 4.285 4.340 -0.023 0.000 0.206 672 L C 1.806 178.699 176.870 0.037 0.000 1.074 672 L CA 1.723 56.551 54.840 -0.020 0.000 0.745 672 L CB -0.500 41.512 42.059 -0.079 0.000 0.898 672 L HN -0.115 nan 8.230 nan 0.000 0.433 673 K N 0.805 121.206 120.400 0.003 0.000 2.360 673 K HA -0.198 4.109 4.320 -0.023 0.000 0.201 673 K C 1.763 178.405 176.600 0.071 0.000 1.046 673 K CA 1.463 57.779 56.287 0.048 0.000 0.940 673 K CB -0.330 32.188 32.500 0.030 0.000 0.748 673 K HN 0.639 nan 8.250 nan 0.000 0.465 674 K N -0.585 119.848 120.400 0.055 0.000 2.525 674 K HA 0.024 4.331 4.320 -0.023 0.000 0.192 674 K C 1.636 178.275 176.600 0.064 0.000 1.029 674 K CA 0.651 56.969 56.287 0.052 0.000 1.029 674 K CB -0.090 32.431 32.500 0.034 0.000 0.814 674 K HN -0.091 nan 8.250 nan 0.000 0.503 675 c N 0.481 119.145 118.600 0.106 0.000 2.551 675 c HA 0.206 4.763 4.570 -0.023 0.000 0.277 675 c C 1.098 175.263 174.090 0.126 0.000 1.349 675 c CA -0.186 56.215 56.329 0.122 0.000 1.750 675 c CB -0.230 42.418 42.510 0.230 0.000 2.058 675 c HN 0.477 nan 8.230 nan 0.000 0.518 682 E N 1.173 121.380 120.200 0.011 0.000 2.073 682 E HA 0.752 5.088 4.350 -0.023 0.000 0.269 682 E C -0.665 175.930 176.600 -0.008 0.000 0.917 682 E CA 0.250 56.655 56.400 0.008 0.000 0.757 682 E CB 1.160 30.869 29.700 0.015 0.000 1.111 682 E HN 0.348 nan 8.360 nan 0.000 0.410 683 A N 3.020 125.824 122.820 -0.026 0.000 2.540 683 A HA 0.272 4.579 4.320 -0.023 0.000 0.291 683 A C -1.333 176.206 177.584 -0.074 0.000 1.083 683 A CA -0.749 51.264 52.037 -0.040 0.000 0.650 683 A CB 0.831 19.812 19.000 -0.032 0.000 1.292 683 A HN 0.650 nan 8.150 nan 0.000 0.435 684 c N 1.491 120.049 118.600 -0.070 0.000 2.555 684 c HA 0.545 5.101 4.570 -0.023 0.000 0.385 684 c C 1.772 175.774 174.090 -0.147 0.000 1.296 684 c CA 0.270 56.546 56.329 -0.088 0.000 1.757 684 c CB -0.677 41.821 42.510 -0.020 0.000 2.445 684 c HN 1.695 nan 8.230 nan 0.000 0.571 685 A N 4.940 127.576 122.820 -0.307 0.000 2.272 685 A HA 0.134 4.441 4.320 -0.023 0.000 0.213 685 A C 0.420 177.605 177.584 -0.665 0.000 1.183 685 A CA 1.043 52.782 52.037 -0.496 0.000 0.719 685 A CB -0.413 18.211 19.000 -0.626 0.000 0.771 685 A HN 0.806 nan 8.150 nan 0.000 0.484 686 F N 0.000 119.936 119.950 -0.024 0.000 2.286 686 F HA 0.000 4.513 4.527 -0.023 0.000 0.279 686 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 686 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574