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 2ays_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 EAcA 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 0.000 176.010 175.900 0.184 0.000 1.272 342 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 342 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 343 T N 2.619 117.422 114.554 0.415 0.000 3.400 343 T HA 0.050 4.427 4.350 0.045 0.000 0.254 343 T C 0.390 175.280 174.700 0.315 0.000 1.153 343 T CA 0.262 62.748 62.100 0.643 0.000 1.012 343 T CB -0.638 68.482 68.868 0.420 0.000 0.994 343 T HN 0.079 nan 8.240 nan 0.000 0.555 344 R N 0.650 121.312 120.500 0.269 0.000 2.297 344 R HA 0.485 4.852 4.340 0.045 0.000 0.308 344 R C -1.241 175.089 176.300 0.051 0.000 1.029 344 R CA -0.390 55.767 56.100 0.095 0.000 0.929 344 R CB 0.894 31.235 30.300 0.069 0.000 1.046 344 R HN 0.057 nan 8.270 nan 0.000 0.461 345 V N 5.482 125.385 119.914 -0.017 0.000 2.459 345 V HA 0.284 4.431 4.120 0.045 0.000 0.295 345 V C -0.436 175.660 176.094 0.004 0.000 1.029 345 V CA -0.769 61.534 62.300 0.005 0.000 0.874 345 V CB 1.921 33.763 31.823 0.031 0.000 0.985 345 V HN 0.532 nan 8.190 nan 0.000 0.438 346 V N 4.655 124.580 119.914 0.018 0.000 2.348 346 V HA 0.280 4.426 4.120 0.045 0.000 0.270 346 V C -0.103 176.025 176.094 0.056 0.000 1.037 346 V CA -0.557 61.749 62.300 0.010 0.000 0.872 346 V CB 1.134 32.944 31.823 -0.022 0.000 1.002 346 V HN 0.843 nan 8.190 nan 0.000 0.464 347 W N 4.787 126.015 121.300 -0.120 0.000 2.313 347 W HA 0.396 5.083 4.660 0.044 0.000 0.328 347 W C -0.272 176.225 176.519 -0.036 0.000 1.197 347 W CA -0.532 56.779 57.345 -0.057 0.000 1.235 347 W CB 1.709 31.138 29.460 -0.051 0.000 1.158 347 W HN 0.566 nan 8.180 nan 0.000 0.578 348 c N 5.338 123.760 118.600 -0.296 0.000 2.264 348 c HA 0.724 5.321 4.570 0.045 0.000 0.324 348 c C 0.270 174.350 174.090 -0.016 0.000 1.267 348 c CA -0.313 55.932 56.329 -0.140 0.000 1.618 348 c CB -0.770 41.610 42.510 -0.217 0.000 2.278 348 c HN 0.569 nan 8.230 nan 0.000 0.499 349 A N 5.190 128.058 122.820 0.078 0.000 2.301 349 A HA 0.698 5.045 4.320 0.045 0.000 0.312 349 A C -0.604 176.992 177.584 0.020 0.000 1.182 349 A CA -0.327 51.778 52.037 0.112 0.000 0.826 349 A CB 0.802 19.883 19.000 0.135 0.000 1.134 349 A HN 0.806 nan 8.150 nan 0.000 0.501 350 V N 2.735 122.654 119.914 0.008 0.000 2.318 350 V HA 0.630 4.777 4.120 0.045 0.000 0.271 350 V C 0.866 176.928 176.094 -0.054 0.000 1.030 350 V CA 0.814 63.084 62.300 -0.050 0.000 0.844 350 V CB -0.169 31.608 31.823 -0.076 0.000 1.015 350 V HN 1.959 nan 8.190 nan 0.000 0.460 351 G N 7.384 116.146 108.800 -0.063 0.000 2.781 351 G HA2 -0.110 3.876 3.960 0.045 0.000 0.683 351 G HA3 -0.110 3.876 3.960 0.045 0.000 0.683 351 G C -1.550 173.337 174.900 -0.022 0.000 1.390 351 G CA -0.165 44.899 45.100 -0.061 0.000 0.850 351 G HN 0.524 nan 8.290 nan 0.000 0.557 352 P HA -0.026 nan 4.420 nan 0.000 0.221 352 P C 1.181 178.492 177.300 0.018 0.000 1.150 352 P CA 1.708 64.807 63.100 -0.002 0.000 0.800 352 P CB 0.145 31.840 31.700 -0.008 0.000 0.787 353 E N 0.304 120.519 120.200 0.025 0.000 2.112 353 E HA -0.107 4.270 4.350 0.045 0.000 0.190 353 E C 2.096 178.738 176.600 0.069 0.000 0.979 353 E CA 0.688 57.117 56.400 0.048 0.000 0.814 353 E CB -0.177 29.557 29.700 0.057 0.000 0.762 353 E HN 0.406 nan 8.360 nan 0.000 0.460 354 E N 1.021 121.263 120.200 0.071 0.000 2.106 354 E HA -0.218 4.159 4.350 0.045 0.000 0.192 354 E C 2.171 178.834 176.600 0.104 0.000 0.984 354 E CA 0.690 57.151 56.400 0.102 0.000 0.806 354 E CB -0.029 29.734 29.700 0.105 0.000 0.750 354 E HN 0.241 nan 8.360 nan 0.000 0.458 355 Q N 1.399 121.241 119.800 0.070 0.000 2.061 355 Q HA -0.268 4.098 4.340 0.045 0.000 0.204 355 Q C 2.169 178.201 176.000 0.054 0.000 0.984 355 Q CA 2.078 57.916 55.803 0.059 0.000 0.846 355 Q CB -0.034 28.721 28.738 0.029 0.000 0.902 355 Q HN -0.022 nan 8.270 nan 0.000 0.421 356 K N 0.888 121.316 120.400 0.048 0.000 2.063 356 K HA -0.205 4.142 4.320 0.045 0.000 0.208 356 K C 1.959 178.593 176.600 0.057 0.000 1.048 356 K CA 1.962 58.274 56.287 0.041 0.000 0.928 356 K CB -0.217 32.306 32.500 0.039 0.000 0.713 356 K HN 0.098 nan 8.250 nan 0.000 0.442 357 K N -0.088 120.370 120.400 0.096 0.000 2.097 357 K HA -0.141 4.206 4.320 0.045 0.000 0.205 357 K C 2.180 178.863 176.600 0.138 0.000 1.050 357 K CA 1.450 57.824 56.287 0.144 0.000 0.938 357 K CB -0.476 32.135 32.500 0.184 0.000 0.718 357 K HN 0.364 nan 8.250 nan 0.000 0.442 358 c N 1.435 120.124 118.600 0.149 0.000 2.429 358 c HA -0.086 4.511 4.570 0.045 0.000 0.277 358 c C 2.588 176.688 174.090 0.016 0.000 1.262 358 c CA 1.154 57.581 56.329 0.163 0.000 1.733 358 c CB -0.749 41.864 42.510 0.172 0.000 2.010 358 c HN 0.566 nan 8.230 nan 0.000 0.483 359 Q N -0.356 119.436 119.800 -0.012 0.000 2.096 359 Q HA -0.256 4.111 4.340 0.045 0.000 0.204 359 Q C 2.377 178.295 176.000 -0.137 0.000 0.982 359 Q CA 1.945 57.708 55.803 -0.067 0.000 0.850 359 Q CB -0.196 28.519 28.738 -0.038 0.000 0.901 359 Q HN 0.743 nan 8.270 nan 0.000 0.422 360 Q N -0.719 118.982 119.800 -0.165 0.000 2.050 360 Q HA -0.211 4.156 4.340 0.045 0.000 0.202 360 Q C 1.782 177.384 176.000 -0.665 0.000 0.980 360 Q CA 1.356 56.961 55.803 -0.328 0.000 0.840 360 Q CB -0.291 28.288 28.738 -0.265 0.000 0.898 360 Q HN 0.482 nan 8.270 nan 0.000 0.424 361 W N 0.998 121.665 121.300 -1.055 0.000 2.338 361 W HA -0.184 4.503 4.660 0.046 0.000 0.304 361 W C 2.496 178.633 176.519 -0.637 0.000 1.212 361 W CA 1.570 58.186 57.345 -1.216 0.000 1.264 361 W CB -0.874 28.173 29.460 -0.689 0.000 1.142 361 W HN 0.028 nan 8.180 nan 0.000 0.512 362 S N -0.200 115.288 115.700 -0.353 0.000 2.353 362 S HA -0.322 4.175 4.470 0.045 0.000 0.222 362 S C 2.009 176.476 174.600 -0.222 0.000 1.035 362 S CA 2.019 60.023 58.200 -0.326 0.000 1.025 362 S CB -0.704 62.361 63.200 -0.225 0.000 0.902 362 S HN 0.527 nan 8.310 nan 0.000 0.440 363 Q N -0.149 119.533 119.800 -0.197 0.000 2.061 363 Q HA -0.163 4.204 4.340 0.045 0.000 0.204 363 Q C 2.198 178.132 176.000 -0.110 0.000 0.984 363 Q CA 1.687 57.410 55.803 -0.133 0.000 0.846 363 Q CB -0.193 28.473 28.738 -0.120 0.000 0.902 363 Q HN 0.506 nan 8.270 nan 0.000 0.421 364 Q N -0.223 119.464 119.800 -0.188 0.000 2.297 364 Q HA -0.068 4.298 4.340 0.045 0.000 0.204 364 Q C 1.937 178.017 176.000 0.132 0.000 0.962 364 Q CA 1.368 57.127 55.803 -0.074 0.000 0.879 364 Q CB 0.190 28.759 28.738 -0.280 0.000 0.947 364 Q HN 0.469 nan 8.270 nan 0.000 0.462 365 S N -1.282 114.441 115.700 0.039 0.000 2.575 365 S HA 0.232 4.729 4.470 0.045 0.000 0.215 365 S C 1.302 175.958 174.600 0.092 0.000 0.966 365 S CA 0.417 58.722 58.200 0.175 0.000 0.911 365 S CB 0.198 63.416 63.200 0.030 0.000 0.780 365 S HN 0.406 nan 8.310 nan 0.000 0.514 366 G N 0.905 109.730 108.800 0.042 0.000 2.198 366 G HA2 -0.313 3.674 3.960 0.045 0.000 0.260 366 G HA3 -0.313 3.674 3.960 0.045 0.000 0.260 366 G C 0.333 175.233 174.900 0.000 0.000 1.025 366 G CA 0.358 45.475 45.100 0.028 0.000 0.769 366 G HN 0.696 nan 8.290 nan 0.000 0.507 367 Q N -2.425 117.349 119.800 -0.045 0.000 2.424 367 Q HA -0.168 4.199 4.340 0.045 0.000 0.234 367 Q C 1.473 177.440 176.000 -0.054 0.000 0.748 367 Q CA 1.550 57.315 55.803 -0.063 0.000 1.286 367 Q CB -1.617 27.103 28.738 -0.031 0.000 1.494 367 Q HN 0.625 nan 8.270 nan 0.000 0.683 368 N N -0.984 117.693 118.700 -0.039 0.000 2.381 368 N HA -0.001 4.766 4.740 0.045 0.000 0.182 368 N C 0.063 175.510 175.510 -0.104 0.000 1.025 368 N CA 1.074 54.113 53.050 -0.018 0.000 0.888 368 N CB 0.419 38.938 38.487 0.054 0.000 0.965 368 N HN 0.148 nan 8.380 nan 0.000 0.438 369 V N -0.147 119.624 119.914 -0.238 0.000 2.604 369 V HA 0.401 4.548 4.120 0.045 0.000 0.305 369 V C 0.240 176.139 176.094 -0.325 0.000 1.043 369 V CA -0.549 61.513 62.300 -0.397 0.000 0.888 369 V CB 2.174 33.419 31.823 -0.964 0.000 0.995 369 V HN -0.085 nan 8.190 nan 0.000 0.429 370 T N 2.655 117.080 114.554 -0.216 0.000 2.888 370 T HA 0.563 4.940 4.350 0.045 0.000 0.288 370 T C -1.174 173.475 174.700 -0.084 0.000 1.063 370 T CA -0.233 61.782 62.100 -0.140 0.000 1.010 370 T CB 1.538 70.354 68.868 -0.086 0.000 1.214 370 T HN 0.731 nan 8.240 nan 0.000 0.533 371 c N 2.338 120.910 118.600 -0.047 0.000 2.441 371 c HA 0.920 5.516 4.570 0.045 0.000 0.318 371 c C 0.279 174.372 174.090 0.004 0.000 1.222 371 c CA -0.829 55.505 56.329 0.008 0.000 1.474 371 c CB 0.260 42.775 42.510 0.009 0.000 2.125 371 c HN 0.977 nan 8.230 nan 0.000 0.479 372 A N 2.666 125.493 122.820 0.013 0.000 2.356 372 A HA 0.947 5.294 4.320 0.045 0.000 0.323 372 A C -0.311 177.270 177.584 -0.005 0.000 1.119 372 A CA -0.255 51.775 52.037 -0.012 0.000 0.790 372 A CB 1.017 19.996 19.000 -0.035 0.000 1.273 372 A HN 0.784 nan 8.150 nan 0.000 0.452 373 T N 0.499 115.043 114.554 -0.017 0.000 2.893 373 T HA 0.759 5.136 4.350 0.045 0.000 0.293 373 T C -0.314 174.363 174.700 -0.039 0.000 1.027 373 T CA 0.155 62.244 62.100 -0.018 0.000 0.988 373 T CB 1.728 70.590 68.868 -0.009 0.000 1.043 373 T HN 1.450 nan 8.240 nan 0.000 0.461 374 A N 0.885 123.674 122.820 -0.051 0.000 2.527 374 A HA 0.764 5.111 4.320 0.045 0.000 0.293 374 A C 0.831 178.371 177.584 -0.074 0.000 1.117 374 A CA -0.660 51.338 52.037 -0.066 0.000 0.723 374 A CB 1.269 20.219 19.000 -0.083 0.000 1.313 374 A HN 0.651 nan 8.150 nan 0.000 0.411 375 S N -0.360 115.293 115.700 -0.078 0.000 2.496 375 S HA 0.131 4.628 4.470 0.045 0.000 0.224 375 S C 0.832 175.363 174.600 -0.116 0.000 0.996 375 S CA 1.242 59.389 58.200 -0.088 0.000 0.927 375 S CB -0.179 62.976 63.200 -0.074 0.000 0.774 375 S HN 1.233 nan 8.310 nan 0.000 0.524 376 T N -2.677 111.805 114.554 -0.120 0.000 2.883 376 T HA 0.364 4.741 4.350 0.045 0.000 0.296 376 T C 0.784 175.372 174.700 -0.187 0.000 1.117 376 T CA -0.568 61.444 62.100 -0.146 0.000 1.006 376 T CB 1.329 70.127 68.868 -0.117 0.000 1.191 376 T HN -0.191 nan 8.240 nan 0.000 0.508 377 T N 0.958 115.349 114.554 -0.271 0.000 2.788 377 T HA -0.085 4.292 4.350 0.045 0.000 0.268 377 T C 1.367 175.855 174.700 -0.353 0.000 1.044 377 T CA 1.587 63.433 62.100 -0.422 0.000 1.139 377 T CB -0.535 67.784 68.868 -0.916 0.000 0.867 377 T HN 0.678 nan 8.240 nan 0.000 0.454 378 D N 1.266 121.504 120.400 -0.271 0.000 2.123 378 D HA -0.095 4.572 4.640 0.045 0.000 0.196 378 D C 1.924 178.145 176.300 -0.133 0.000 0.992 378 D CA 1.006 54.907 54.000 -0.164 0.000 0.833 378 D CB -0.368 40.379 40.800 -0.089 0.000 0.954 378 D HN 0.302 nan 8.370 nan 0.000 0.455 379 D N -0.360 119.966 120.400 -0.124 0.000 2.144 379 D HA -0.090 4.576 4.640 0.045 0.000 0.200 379 D C 2.144 178.376 176.300 -0.114 0.000 0.978 379 D CA 0.383 54.321 54.000 -0.103 0.000 0.833 379 D CB -0.499 40.247 40.800 -0.090 0.000 0.961 379 D HN 0.200 nan 8.370 nan 0.000 0.470 380 c N 0.352 118.867 118.600 -0.142 0.000 2.425 380 c HA -0.066 4.531 4.570 0.045 0.000 0.277 380 c C 2.800 176.798 174.090 -0.154 0.000 1.280 380 c CA 0.098 56.336 56.329 -0.151 0.000 1.744 380 c CB -0.911 41.490 42.510 -0.181 0.000 1.989 380 c HN 0.339 nan 8.230 nan 0.000 0.491 381 I N -0.133 120.343 120.570 -0.157 0.000 2.252 381 I HA -0.156 4.041 4.170 0.045 0.000 0.245 381 I C 2.379 178.429 176.117 -0.112 0.000 1.102 381 I CA 1.271 62.488 61.300 -0.139 0.000 1.385 381 I CB -0.352 37.569 38.000 -0.132 0.000 1.064 381 I HN 0.129 nan 8.210 nan 0.000 0.414 382 V N 1.044 120.899 119.914 -0.100 0.000 2.343 382 V HA -0.270 3.877 4.120 0.045 0.000 0.247 382 V C 2.367 178.413 176.094 -0.079 0.000 1.051 382 V CA 1.615 63.866 62.300 -0.081 0.000 1.036 382 V CB -0.450 31.331 31.823 -0.070 0.000 0.654 382 V HN 0.368 nan 8.190 nan 0.000 0.451 383 L N -0.529 120.641 121.223 -0.088 0.000 2.079 383 L HA -0.163 4.203 4.340 0.045 0.000 0.210 383 L C 2.453 179.270 176.870 -0.088 0.000 1.081 383 L CA 1.147 55.938 54.840 -0.083 0.000 0.752 383 L CB -0.657 41.349 42.059 -0.088 0.000 0.896 383 L HN 0.216 nan 8.230 nan 0.000 0.433 384 V N 0.026 119.877 119.914 -0.105 0.000 2.358 384 V HA -0.270 3.877 4.120 0.045 0.000 0.246 384 V C 2.400 178.445 176.094 -0.082 0.000 1.047 384 V CA 1.506 63.743 62.300 -0.105 0.000 1.035 384 V CB -0.342 31.403 31.823 -0.131 0.000 0.658 384 V HN 0.337 nan 8.190 nan 0.000 0.452 385 L N -0.396 120.780 121.223 -0.079 0.000 2.042 385 L HA -0.199 4.168 4.340 0.045 0.000 0.210 385 L C 2.497 179.334 176.870 -0.055 0.000 1.076 385 L CA 1.659 56.460 54.840 -0.065 0.000 0.749 385 L CB -0.580 41.440 42.059 -0.065 0.000 0.893 385 L HN 0.274 nan 8.230 nan 0.000 0.432 386 K N -0.174 120.193 120.400 -0.056 0.000 2.439 386 K HA 0.001 4.347 4.320 0.045 0.000 0.197 386 K C 1.290 177.862 176.600 -0.047 0.000 1.041 386 K CA 0.697 56.956 56.287 -0.048 0.000 0.970 386 K CB -0.020 32.451 32.500 -0.048 0.000 0.773 386 K HN 0.478 nan 8.250 nan 0.000 0.479 387 G N 1.702 110.471 108.800 -0.052 0.000 2.143 387 G HA2 -0.288 3.699 3.960 0.045 0.000 0.249 387 G HA3 -0.288 3.699 3.960 0.045 0.000 0.249 387 G C 0.455 175.324 174.900 -0.052 0.000 0.981 387 G CA 0.497 45.568 45.100 -0.049 0.000 0.665 387 G HN 0.448 nan 8.290 nan 0.000 0.528 388 E N -0.235 119.931 120.200 -0.056 0.000 2.385 388 E HA 0.467 4.844 4.350 0.045 0.000 0.194 388 E C 1.316 177.880 176.600 -0.060 0.000 1.013 388 E CA 0.717 57.084 56.400 -0.055 0.000 0.866 388 E CB 0.323 29.991 29.700 -0.053 0.000 0.832 388 E HN 0.823 nan 8.360 nan 0.000 0.500 389 A N 0.208 122.984 122.820 -0.073 0.000 2.469 389 A HA 0.342 4.689 4.320 0.045 0.000 0.299 389 A C -0.424 177.103 177.584 -0.095 0.000 1.098 389 A CA -0.716 51.269 52.037 -0.088 0.000 0.737 389 A CB 1.384 20.314 19.000 -0.117 0.000 1.312 389 A HN -0.116 nan 8.150 nan 0.000 0.414 390 D N -0.176 120.164 120.400 -0.100 0.000 2.394 390 D HA 0.416 5.083 4.640 0.045 0.000 0.226 390 D C 0.588 176.789 176.300 -0.165 0.000 0.990 390 D CA 1.685 55.633 54.000 -0.087 0.000 0.902 390 D CB 0.829 41.616 40.800 -0.020 0.000 1.038 390 D HN 0.836 nan 8.370 nan 0.000 0.499 391 A N 0.284 122.906 122.820 -0.330 0.000 2.601 391 A HA 0.668 5.014 4.320 0.045 0.000 0.291 391 A C -1.670 175.268 177.584 -1.077 0.000 1.075 391 A CA -0.760 50.949 52.037 -0.546 0.000 0.671 391 A CB 1.114 19.839 19.000 -0.459 0.000 1.277 391 A HN 0.126 nan 8.150 nan 0.000 0.417 392 L N -1.402 119.273 121.223 -0.914 0.000 2.838 392 L HA 0.777 5.144 4.340 0.045 0.000 0.266 392 L C -1.093 175.589 176.870 -0.313 0.000 1.040 392 L CA -1.007 53.271 54.840 -0.938 0.000 0.906 392 L CB 1.870 43.605 42.059 -0.541 0.000 1.501 392 L HN 0.663 nan 8.230 nan 0.000 0.407 393 N N 0.872 119.564 118.700 -0.013 0.000 2.438 393 N HA 0.725 5.492 4.740 0.045 0.000 0.282 393 N C -1.578 173.993 175.510 0.103 0.000 1.037 393 N CA -0.248 52.892 53.050 0.149 0.000 0.942 393 N CB 1.148 39.742 38.487 0.177 0.000 1.136 393 N HN 0.701 nan 8.380 nan 0.000 0.481 394 L N 1.595 122.890 121.223 0.119 0.000 2.381 394 L HA 0.388 4.755 4.340 0.045 0.000 0.268 394 L C -0.135 176.716 176.870 -0.031 0.000 0.997 394 L CA -1.256 53.644 54.840 0.099 0.000 0.818 394 L CB 1.871 44.001 42.059 0.119 0.000 1.310 394 L HN 0.587 nan 8.230 nan 0.000 0.416 395 D N 1.206 121.442 120.400 -0.273 0.000 2.400 395 D HA 0.067 4.733 4.640 0.045 0.000 0.238 395 D C 1.341 177.634 176.300 -0.011 0.000 1.157 395 D CA 0.721 54.344 54.000 -0.628 0.000 0.889 395 D CB 1.621 42.131 40.800 -0.483 0.000 1.199 395 D HN 0.628 nan 8.370 nan 0.000 0.436 396 G N 2.045 110.948 108.800 0.172 0.000 2.475 396 G HA2 -0.235 3.752 3.960 0.045 0.000 0.220 396 G HA3 -0.235 3.752 3.960 0.045 0.000 0.220 396 G C 1.401 176.514 174.900 0.355 0.000 1.125 396 G CA 0.740 46.047 45.100 0.345 0.000 0.755 396 G HN 0.633 nan 8.290 nan 0.000 0.565 397 G N -0.208 108.711 108.800 0.198 0.000 2.422 397 G HA2 -0.182 3.805 3.960 0.045 0.000 0.218 397 G HA3 -0.182 3.805 3.960 0.045 0.000 0.218 397 G C 1.562 176.515 174.900 0.089 0.000 1.146 397 G CA 0.939 46.087 45.100 0.080 0.000 0.769 397 G HN 0.450 nan 8.290 nan 0.000 0.547 398 Y N 0.215 120.590 120.300 0.126 0.000 2.420 398 Y HA 0.274 4.852 4.550 0.047 0.000 0.292 398 Y C 2.594 178.541 175.900 0.078 0.000 1.119 398 Y CA -0.498 57.646 58.100 0.074 0.000 1.229 398 Y CB -0.182 38.288 38.460 0.016 0.000 1.026 398 Y HN 0.132 nan 8.280 nan 0.000 0.554 399 I N -1.201 119.534 120.570 0.275 0.000 2.361 399 I HA -0.347 3.849 4.170 0.045 0.000 0.251 399 I C 2.234 178.449 176.117 0.164 0.000 1.133 399 I CA 1.450 62.875 61.300 0.209 0.000 1.413 399 I CB -0.393 37.783 38.000 0.293 0.000 1.073 399 I HN 0.194 nan 8.210 nan 0.000 0.424 400 Y N 1.707 122.081 120.300 0.123 0.000 2.145 400 Y HA -0.299 4.279 4.550 0.047 0.000 0.286 400 Y C 2.702 178.563 175.900 -0.064 0.000 1.145 400 Y CA 2.281 60.428 58.100 0.078 0.000 1.148 400 Y CB -0.517 37.978 38.460 0.059 0.000 0.981 400 Y HN 0.028 nan 8.280 nan 0.000 0.507 401 T N 0.750 115.380 114.554 0.126 0.000 2.635 401 T HA -0.278 4.099 4.350 0.045 0.000 0.267 401 T C 2.076 176.686 174.700 -0.150 0.000 1.040 401 T CA 1.874 63.981 62.100 0.011 0.000 1.156 401 T CB -0.901 68.049 68.868 0.137 0.000 0.863 401 T HN 0.521 nan 8.240 nan 0.000 0.430 402 A N 1.195 123.943 122.820 -0.119 0.000 1.933 402 A HA 0.117 4.464 4.320 0.045 0.000 0.218 402 A C 2.618 180.013 177.584 -0.315 0.000 1.175 402 A CA 1.895 53.833 52.037 -0.165 0.000 0.628 402 A CB -1.325 17.615 19.000 -0.099 0.000 0.814 402 A HN 0.529 nan 8.150 nan 0.000 0.444 403 G N -0.247 108.210 108.800 -0.571 0.000 2.418 403 G HA2 -0.210 3.777 3.960 0.045 0.000 0.217 403 G HA3 -0.210 3.777 3.960 0.045 0.000 0.217 403 G C 1.581 175.865 174.900 -1.027 0.000 1.158 403 G CA 0.924 45.327 45.100 -1.162 0.000 0.771 403 G HN 0.456 nan 8.290 nan 0.000 0.545 404 K N -0.120 119.784 120.400 -0.827 0.000 2.209 404 K HA -0.051 4.296 4.320 0.045 0.000 0.204 404 K C 2.001 178.457 176.600 -0.240 0.000 1.048 404 K CA 0.765 56.802 56.287 -0.417 0.000 0.940 404 K CB -0.348 31.940 32.500 -0.353 0.000 0.729 404 K HN 0.358 nan 8.250 nan 0.000 0.451 405 c N 0.107 118.563 118.600 -0.240 0.000 2.673 405 c HA 0.232 4.829 4.570 0.045 0.000 0.274 405 c C 1.460 175.477 174.090 -0.122 0.000 1.276 405 c CA 0.190 56.432 56.329 -0.145 0.000 1.701 405 c CB -0.714 41.721 42.510 -0.126 0.000 1.836 405 c HN 0.716 nan 8.230 nan 0.000 0.596 406 G N 0.672 109.384 108.800 -0.146 0.000 2.175 406 G HA2 -0.193 3.794 3.960 0.045 0.000 0.244 406 G HA3 -0.193 3.794 3.960 0.045 0.000 0.244 406 G C 0.039 174.895 174.900 -0.073 0.000 0.982 406 G CA -0.245 44.805 45.100 -0.083 0.000 0.641 406 G HN 0.490 nan 8.290 nan 0.000 0.527 407 L N 0.665 121.821 121.223 -0.112 0.000 2.453 407 L HA 0.666 5.033 4.340 0.045 0.000 0.261 407 L C 1.044 177.885 176.870 -0.048 0.000 1.179 407 L CA -0.680 54.112 54.840 -0.079 0.000 0.813 407 L CB 1.290 43.291 42.059 -0.095 0.000 1.110 407 L HN 0.319 nan 8.230 nan 0.000 0.466 408 V N -0.666 119.242 119.914 -0.011 0.000 2.823 408 V HA 0.604 4.751 4.120 0.045 0.000 0.312 408 V C -2.630 173.470 176.094 0.010 0.000 1.072 408 V CA -2.506 59.813 62.300 0.032 0.000 0.937 408 V CB 1.581 33.432 31.823 0.047 0.000 1.013 408 V HN 0.513 nan 8.190 nan 0.000 0.430 409 P HA 0.298 nan 4.420 nan 0.000 0.271 409 P C 0.284 177.557 177.300 -0.044 0.000 1.216 409 P CA 0.093 63.138 63.100 -0.091 0.000 0.771 409 P CB 1.681 33.226 31.700 -0.258 0.000 0.864 410 V N 3.273 123.176 119.914 -0.018 0.000 2.840 410 V HA 0.204 4.351 4.120 0.045 0.000 0.234 410 V C 0.851 176.976 176.094 0.052 0.000 1.159 410 V CA 0.906 63.229 62.300 0.040 0.000 1.194 410 V CB -0.254 31.617 31.823 0.079 0.000 0.971 410 V HN 0.349 nan 8.190 nan 0.000 0.494 411 L N -0.682 120.586 121.223 0.075 0.000 2.376 411 L HA 0.854 5.221 4.340 0.045 0.000 0.258 411 L C -0.770 176.154 176.870 0.091 0.000 1.013 411 L CA -0.569 54.327 54.840 0.094 0.000 0.822 411 L CB 2.070 44.218 42.059 0.147 0.000 1.388 411 L HN 0.165 nan 8.230 nan 0.000 0.413 412 A N 0.495 123.375 122.820 0.100 0.000 2.355 412 A HA 0.619 4.966 4.320 0.045 0.000 0.324 412 A C -0.700 176.965 177.584 0.136 0.000 1.117 412 A CA -0.569 51.554 52.037 0.144 0.000 0.785 412 A CB 0.939 20.072 19.000 0.221 0.000 1.254 412 A HN 0.729 nan 8.150 nan 0.000 0.453 413 E N 0.890 121.188 120.200 0.163 0.000 2.415 413 E HA 0.046 4.423 4.350 0.045 0.000 0.263 413 E C -0.563 176.047 176.600 0.017 0.000 0.995 413 E CA 0.359 56.789 56.400 0.050 0.000 0.915 413 E CB 0.478 30.219 29.700 0.068 0.000 0.951 413 E HN 0.588 nan 8.360 nan 0.000 0.449 414 N N 2.153 120.809 118.700 -0.074 0.000 2.354 414 N HA 0.190 4.957 4.740 0.045 0.000 0.287 414 N C -0.894 174.546 175.510 -0.116 0.000 1.016 414 N CA -0.658 52.357 53.050 -0.059 0.000 0.871 414 N CB 1.093 39.552 38.487 -0.047 0.000 1.299 414 N HN 0.364 nan 8.380 nan 0.000 0.482 415 R N 1.220 121.664 120.500 -0.094 0.000 2.691 415 R HA 0.365 4.732 4.340 0.045 0.000 0.259 415 R C -0.264 175.981 176.300 -0.092 0.000 1.048 415 R CA -0.980 55.049 56.100 -0.118 0.000 1.086 415 R CB 0.879 31.103 30.300 -0.126 0.000 1.166 415 R HN 0.369 nan 8.270 nan 0.000 0.526 416 K N 0.418 120.760 120.400 -0.095 0.000 2.380 416 K HA 0.161 4.507 4.320 0.045 0.000 0.267 416 K C -0.627 175.930 176.600 -0.071 0.000 0.990 416 K CA -0.352 55.889 56.287 -0.077 0.000 0.946 416 K CB 0.706 33.161 32.500 -0.075 0.000 0.937 416 K HN 0.787 nan 8.250 nan 0.000 0.491 417 S N 0.584 116.253 115.700 -0.052 0.000 2.541 417 S HA 0.196 4.693 4.470 0.045 0.000 0.271 417 S C 0.384 174.960 174.600 -0.039 0.000 1.133 417 S CA -0.867 57.306 58.200 -0.045 0.000 0.876 417 S CB 1.876 65.067 63.200 -0.015 0.000 1.105 417 S HN 0.576 nan 8.310 nan 0.000 0.470 418 S N 1.529 117.196 115.700 -0.055 0.000 2.359 418 S HA -0.032 4.465 4.470 0.045 0.000 0.222 418 S C 0.984 175.558 174.600 -0.043 0.000 1.038 418 S CA 1.206 59.372 58.200 -0.057 0.000 1.051 418 S CB -0.360 62.797 63.200 -0.071 0.000 0.944 418 S HN 0.727 nan 8.310 nan 0.000 0.433 419 K N -0.459 119.913 120.400 -0.045 0.000 2.168 419 K HA 0.223 4.570 4.320 0.045 0.000 0.239 419 K C -0.309 176.300 176.600 0.015 0.000 0.999 419 K CA -0.363 55.884 56.287 -0.066 0.000 0.900 419 K CB 0.375 32.792 32.500 -0.138 0.000 1.111 419 K HN 0.400 nan 8.250 nan 0.000 0.452 420 H N -1.095 117.959 119.070 -0.027 0.000 3.237 420 H HA -0.178 4.405 4.556 0.045 0.000 0.231 420 H C 1.133 176.449 175.328 -0.021 0.000 1.148 420 H CA 0.847 56.882 56.048 -0.022 0.000 1.155 420 H CB -1.272 28.477 29.762 -0.022 0.000 1.210 420 H HN 0.723 nan 8.280 nan 0.000 0.317 421 S N -0.819 114.929 115.700 0.081 0.000 2.407 421 S HA -0.287 4.209 4.470 0.045 0.000 0.235 421 S C 2.174 176.793 174.600 0.032 0.000 1.036 421 S CA 1.543 59.765 58.200 0.037 0.000 1.013 421 S CB -0.329 62.877 63.200 0.010 0.000 0.820 421 S HN 0.581 nan 8.310 nan 0.000 0.476 422 S N 2.198 117.924 115.700 0.043 0.000 2.382 422 S HA 0.079 4.576 4.470 0.045 0.000 0.228 422 S C 0.875 175.487 174.600 0.021 0.000 1.027 422 S CA 0.535 58.753 58.200 0.030 0.000 0.991 422 S CB -0.758 62.463 63.200 0.036 0.000 0.823 422 S HN 0.453 nan 8.310 nan 0.000 0.469 423 L N 1.793 123.029 121.223 0.022 0.000 2.418 423 L HA 0.399 4.766 4.340 0.045 0.000 0.265 423 L C 0.291 177.156 176.870 -0.010 0.000 1.143 423 L CA -0.687 54.151 54.840 -0.003 0.000 0.809 423 L CB 0.299 42.338 42.059 -0.034 0.000 1.124 423 L HN 0.061 nan 8.230 nan 0.000 0.456 424 D N -0.285 120.108 120.400 -0.012 0.000 2.362 424 D HA 0.010 4.676 4.640 0.045 0.000 0.242 424 D C 0.821 177.109 176.300 -0.018 0.000 1.132 424 D CA -0.140 53.853 54.000 -0.011 0.000 0.907 424 D CB 1.316 42.112 40.800 -0.006 0.000 1.195 424 D HN 0.596 nan 8.370 nan 0.000 0.429 425 c N 2.386 120.975 118.600 -0.018 0.000 2.398 425 c HA -0.163 4.434 4.570 0.045 0.000 0.276 425 c C 2.547 176.625 174.090 -0.019 0.000 1.222 425 c CA 0.919 57.234 56.329 -0.024 0.000 1.746 425 c CB -0.879 41.614 42.510 -0.027 0.000 2.039 425 c HN 0.592 nan 8.230 nan 0.000 0.470 426 V N 0.817 120.727 119.914 -0.006 0.000 2.720 426 V HA -0.155 3.991 4.120 0.045 0.000 0.256 426 V C 2.086 178.182 176.094 0.004 0.000 1.082 426 V CA 1.938 64.243 62.300 0.007 0.000 1.101 426 V CB -0.548 31.287 31.823 0.020 0.000 0.693 426 V HN 0.627 nan 8.190 nan 0.000 0.479 427 L N -1.300 119.917 121.223 -0.010 0.000 2.590 427 L HA 0.211 4.577 4.340 0.045 0.000 0.227 427 L C 1.364 178.201 176.870 -0.054 0.000 1.099 427 L CA 0.014 54.842 54.840 -0.020 0.000 0.872 427 L CB 0.060 42.109 42.059 -0.017 0.000 1.088 427 L HN 0.141 nan 8.230 nan 0.000 0.479 428 R N 1.653 122.111 120.500 -0.070 0.000 2.490 428 R HA 0.229 4.596 4.340 0.045 0.000 0.280 428 R C -2.170 174.049 176.300 -0.134 0.000 1.077 428 R CA -1.608 54.409 56.100 -0.137 0.000 1.065 428 R CB 0.726 30.968 30.300 -0.097 0.000 1.003 428 R HN -0.193 nan 8.270 nan 0.000 0.470 429 P HA -0.063 nan 4.420 nan 0.000 0.269 429 P C -0.925 176.349 177.300 -0.042 0.000 1.205 429 P CA 0.456 63.467 63.100 -0.149 0.000 0.780 429 P CB 0.457 32.001 31.700 -0.260 0.000 0.858 430 T N -2.254 112.306 114.554 0.010 0.000 2.779 430 T HA 0.339 4.716 4.350 0.045 0.000 0.280 430 T C 0.666 175.375 174.700 0.016 0.000 0.987 430 T CA -0.673 61.447 62.100 0.034 0.000 0.966 430 T CB 1.212 70.136 68.868 0.094 0.000 0.933 430 T HN 0.284 nan 8.240 nan 0.000 0.442 431 E N 2.149 122.357 120.200 0.014 0.000 2.230 431 E HA 0.359 4.736 4.350 0.045 0.000 0.192 431 E C 1.111 177.682 176.600 -0.049 0.000 0.987 431 E CA 0.246 56.640 56.400 -0.009 0.000 0.841 431 E CB -0.048 29.648 29.700 -0.007 0.000 0.783 431 E HN 1.120 nan 8.360 nan 0.000 0.481 432 G N 0.611 109.393 108.800 -0.029 0.000 2.629 432 G HA2 -0.162 3.824 3.960 0.045 0.000 0.686 432 G HA3 -0.162 3.824 3.960 0.045 0.000 0.686 432 G C -0.920 173.953 174.900 -0.045 0.000 1.232 432 G CA -0.487 44.556 45.100 -0.095 0.000 0.803 432 G HN 0.212 nan 8.290 nan 0.000 0.638 433 Y N -1.486 118.744 120.300 -0.116 0.000 2.587 433 Y HA 0.848 5.422 4.550 0.040 0.000 0.337 433 Y C 0.309 176.117 175.900 -0.152 0.000 1.065 433 Y CA -1.875 56.141 58.100 -0.140 0.000 1.126 433 Y CB 1.364 39.735 38.460 -0.148 0.000 1.279 433 Y HN 0.533 nan 8.280 nan 0.000 0.489 434 L N 2.906 124.136 121.223 0.011 0.000 2.264 434 L HA 0.635 5.002 4.340 0.045 0.000 0.289 434 L C 0.070 176.985 176.870 0.074 0.000 1.044 434 L CA -1.065 53.724 54.840 -0.085 0.000 0.807 434 L CB 1.231 43.228 42.059 -0.105 0.000 1.192 434 L HN 0.921 nan 8.230 nan 0.000 0.425 435 A N 4.530 127.385 122.820 0.059 0.000 2.409 435 A HA 0.605 4.952 4.320 0.045 0.000 0.262 435 A C -0.086 177.609 177.584 0.185 0.000 1.113 435 A CA -0.358 51.777 52.037 0.163 0.000 0.790 435 A CB 0.605 19.676 19.000 0.119 0.000 1.046 435 A HN 0.575 nan 8.150 nan 0.000 0.496 436 V N -1.120 118.923 119.914 0.214 0.000 3.141 436 V HA 0.967 5.114 4.120 0.045 0.000 0.312 436 V C -0.058 176.187 176.094 0.251 0.000 1.157 436 V CA -0.566 61.857 62.300 0.205 0.000 1.041 436 V CB 1.520 33.436 31.823 0.156 0.000 1.071 436 V HN 1.651 nan 8.190 nan 0.000 0.441 437 A N 1.442 124.396 122.820 0.224 0.000 2.319 437 A HA 0.872 5.219 4.320 0.045 0.000 0.310 437 A C -0.756 176.863 177.584 0.058 0.000 1.152 437 A CA -0.621 51.495 52.037 0.131 0.000 0.783 437 A CB 1.358 20.563 19.000 0.341 0.000 1.184 437 A HN 1.340 nan 8.150 nan 0.000 0.474 438 V N 3.011 122.912 119.914 -0.021 0.000 2.555 438 V HA 0.739 4.885 4.120 0.045 0.000 0.302 438 V C 0.199 176.333 176.094 0.068 0.000 1.038 438 V CA -0.438 61.910 62.300 0.078 0.000 0.887 438 V CB 1.278 33.187 31.823 0.144 0.000 0.991 438 V HN 1.179 nan 8.190 nan 0.000 0.434 439 V N 1.428 121.428 119.914 0.143 0.000 3.167 439 V HA 0.709 4.856 4.120 0.045 0.000 0.310 439 V C -0.664 175.513 176.094 0.138 0.000 1.207 439 V CA -1.353 61.006 62.300 0.098 0.000 1.059 439 V CB 2.105 33.952 31.823 0.039 0.000 1.079 439 V HN 0.706 nan 8.190 nan 0.000 0.446 440 K N 0.946 121.345 120.400 -0.003 0.000 2.249 440 K HA 0.330 4.677 4.320 0.045 0.000 0.280 440 K C 1.066 177.591 176.600 -0.125 0.000 1.033 440 K CA -0.173 56.009 56.287 -0.175 0.000 0.946 440 K CB 1.246 33.612 32.500 -0.224 0.000 1.005 440 K HN 0.828 nan 8.250 nan 0.000 0.469 441 K N 2.680 122.984 120.400 -0.161 0.000 2.113 441 K HA -0.233 4.114 4.320 0.045 0.000 0.208 441 K C 1.428 177.980 176.600 -0.080 0.000 1.047 441 K CA 1.835 58.068 56.287 -0.090 0.000 0.928 441 K CB -0.055 32.386 32.500 -0.099 0.000 0.716 441 K HN 0.706 nan 8.250 nan 0.000 0.446 442 A N 1.202 123.956 122.820 -0.110 0.000 2.067 442 A HA -0.109 4.238 4.320 0.045 0.000 0.219 442 A C 1.172 178.720 177.584 -0.060 0.000 1.158 442 A CA 0.855 52.842 52.037 -0.083 0.000 0.661 442 A CB -0.328 18.614 19.000 -0.097 0.000 0.801 442 A HN 0.313 nan 8.150 nan 0.000 0.452 443 N N 1.753 120.418 118.700 -0.060 0.000 3.124 443 N HA 0.094 4.861 4.740 0.045 0.000 0.284 443 N C -0.712 174.784 175.510 -0.022 0.000 1.209 443 N CA 0.072 53.098 53.050 -0.039 0.000 1.149 443 N CB -0.257 38.207 38.487 -0.039 0.000 1.434 443 N HN 0.532 nan 8.380 nan 0.000 0.529 444 E N -0.533 119.655 120.200 -0.020 0.000 2.404 444 E HA 0.262 4.639 4.350 0.045 0.000 0.261 444 E C 1.048 177.648 176.600 -0.000 0.000 1.074 444 E CA 0.196 56.590 56.400 -0.009 0.000 0.917 444 E CB 0.497 30.190 29.700 -0.012 0.000 0.965 444 E HN 0.503 nan 8.360 nan 0.000 0.433 445 G N 1.369 110.175 108.800 0.009 0.000 2.196 445 G HA2 -0.296 3.691 3.960 0.045 0.000 0.268 445 G HA3 -0.296 3.691 3.960 0.045 0.000 0.268 445 G C -0.051 174.861 174.900 0.020 0.000 0.975 445 G CA 0.429 45.537 45.100 0.014 0.000 0.648 445 G HN 0.348 nan 8.290 nan 0.000 0.538 446 L N 2.510 123.745 121.223 0.022 0.000 2.281 446 L HA 0.739 5.106 4.340 0.045 0.000 0.285 446 L C 0.709 177.616 176.870 0.061 0.000 1.074 446 L CA 0.584 55.443 54.840 0.031 0.000 0.817 446 L CB 0.958 43.031 42.059 0.022 0.000 1.168 446 L HN 0.587 nan 8.230 nan 0.000 0.434 447 T N 0.767 115.370 114.554 0.081 0.000 2.838 447 T HA 0.176 4.553 4.350 0.045 0.000 0.292 447 T C 0.684 175.500 174.700 0.193 0.000 1.113 447 T CA -0.586 61.598 62.100 0.140 0.000 1.008 447 T CB 0.332 69.279 68.868 0.131 0.000 1.259 447 T HN 0.715 nan 8.240 nan 0.000 0.520 448 W N 1.345 122.702 121.300 0.094 0.000 2.325 448 W HA -0.185 4.495 4.660 0.034 0.000 0.299 448 W C 0.830 177.428 176.519 0.132 0.000 1.215 448 W CA 1.823 59.245 57.345 0.129 0.000 1.244 448 W CB -0.389 29.133 29.460 0.104 0.000 1.140 448 W HN 0.655 nan 8.180 nan 0.000 0.523 449 N N 0.157 118.966 118.700 0.180 0.000 2.521 449 N HA -0.088 4.679 4.740 0.045 0.000 0.188 449 N C 0.861 176.377 175.510 0.010 0.000 1.146 449 N CA 1.339 54.441 53.050 0.087 0.000 0.893 449 N CB -0.114 38.452 38.487 0.131 0.000 0.975 449 N HN 0.091 nan 8.380 nan 0.000 0.451 450 S N -0.784 114.913 115.700 -0.005 0.000 2.661 450 S HA 0.328 4.825 4.470 0.045 0.000 0.245 450 S C 1.025 175.585 174.600 -0.067 0.000 1.117 450 S CA -0.511 57.668 58.200 -0.034 0.000 1.091 450 S CB -0.296 62.900 63.200 -0.008 0.000 0.887 450 S HN 0.081 nan 8.310 nan 0.000 0.491 451 L N 0.554 121.716 121.223 -0.103 0.000 2.375 451 L HA 0.290 4.657 4.340 0.045 0.000 0.215 451 L C 1.333 178.045 176.870 -0.264 0.000 1.108 451 L CA 0.205 55.024 54.840 -0.035 0.000 0.830 451 L CB -0.007 42.076 42.059 0.041 0.000 0.959 451 L HN 0.350 nan 8.230 nan 0.000 0.457 452 K N 1.008 121.072 120.400 -0.560 0.000 2.511 452 K HA -0.152 4.195 4.320 0.045 0.000 0.280 452 K C 0.007 176.289 176.600 -0.532 0.000 1.008 452 K CA 0.624 56.289 56.287 -1.036 0.000 1.050 452 K CB 0.347 32.384 32.500 -0.771 0.000 0.889 452 K HN 0.081 nan 8.250 nan 0.000 0.484 453 D N 0.883 120.976 120.400 -0.512 0.000 3.028 453 D HA -0.159 4.508 4.640 0.045 0.000 0.207 453 D C -0.553 175.724 176.300 -0.038 0.000 1.100 453 D CA 1.271 55.151 54.000 -0.199 0.000 0.995 453 D CB -0.298 40.404 40.800 -0.163 0.000 1.108 453 D HN 0.477 nan 8.370 nan 0.000 0.421 454 K N 0.413 120.842 120.400 0.049 0.000 2.148 454 K HA 0.464 4.810 4.320 0.045 0.000 0.239 454 K C 0.713 177.449 176.600 0.227 0.000 1.018 454 K CA -0.377 55.985 56.287 0.124 0.000 0.923 454 K CB 0.740 33.310 32.500 0.118 0.000 1.117 454 K HN -0.003 nan 8.250 nan 0.000 0.477 455 K N 0.927 121.375 120.400 0.081 0.000 2.172 455 K HA 0.243 4.590 4.320 0.045 0.000 0.276 455 K C -0.118 176.387 176.600 -0.159 0.000 1.013 455 K CA -0.361 55.931 56.287 0.008 0.000 0.913 455 K CB 1.195 33.682 32.500 -0.022 0.000 1.055 455 K HN 0.680 nan 8.250 nan 0.000 0.461 456 S N 0.560 116.099 115.700 -0.268 0.000 2.566 456 S HA 0.569 5.066 4.470 0.045 0.000 0.298 456 S C -0.621 173.826 174.600 -0.254 0.000 1.083 456 S CA -0.916 56.993 58.200 -0.485 0.000 0.978 456 S CB 1.137 63.661 63.200 -1.127 0.000 1.073 456 S HN 0.598 nan 8.310 nan 0.000 0.491 457 c N 3.059 121.453 118.600 -0.344 0.000 2.340 457 c HA 0.684 5.281 4.570 0.045 0.000 0.323 457 c C -0.364 173.628 174.090 -0.164 0.000 1.260 457 c CA -0.557 55.670 56.329 -0.170 0.000 1.464 457 c CB -0.323 42.067 42.510 -0.201 0.000 2.156 457 c HN 0.906 nan 8.230 nan 0.000 0.476 458 H N 1.033 120.193 119.070 0.151 0.000 2.690 458 H HA 0.270 4.856 4.556 0.049 0.000 0.368 458 H C 0.904 176.305 175.328 0.121 0.000 1.150 458 H CA -0.023 56.165 56.048 0.234 0.000 1.174 458 H CB 2.162 32.118 29.762 0.325 0.000 1.684 458 H HN 0.707 nan 8.280 nan 0.000 0.538 459 T N 0.201 114.864 114.554 0.182 0.000 2.708 459 T HA 0.119 4.496 4.350 0.045 0.000 0.266 459 T C 0.827 175.456 174.700 -0.118 0.000 1.037 459 T CA 0.877 62.932 62.100 -0.075 0.000 1.146 459 T CB 0.164 68.882 68.868 -0.251 0.000 0.865 459 T HN 0.700 nan 8.240 nan 0.000 0.435 460 A N -0.365 122.454 122.820 -0.003 0.000 2.590 460 A HA 0.583 4.930 4.320 0.045 0.000 0.294 460 A C -0.680 176.828 177.584 -0.127 0.000 1.046 460 A CA -0.804 51.245 52.037 0.020 0.000 0.684 460 A CB 0.890 19.981 19.000 0.152 0.000 1.279 460 A HN 0.294 nan 8.150 nan 0.000 0.415 461 V N 1.906 121.597 119.914 -0.372 0.000 2.999 461 V HA 0.271 4.418 4.120 0.045 0.000 0.307 461 V C 0.913 176.667 176.094 -0.566 0.000 1.084 461 V CA 1.840 63.567 62.300 -0.954 0.000 1.155 461 V CB 0.645 31.853 31.823 -1.025 0.000 0.975 461 V HN 1.105 nan 8.190 nan 0.000 0.490 462 D N 0.557 120.589 120.400 -0.613 0.000 2.911 462 D HA -0.150 4.517 4.640 0.045 0.000 0.199 462 D C 0.564 176.706 176.300 -0.263 0.000 1.041 462 D CA 1.255 55.113 54.000 -0.237 0.000 1.013 462 D CB -0.525 40.174 40.800 -0.169 0.000 1.093 462 D HN 0.686 nan 8.370 nan 0.000 0.431 463 R N -0.085 120.290 120.500 -0.209 0.000 2.532 463 R HA 0.492 4.859 4.340 0.045 0.000 0.272 463 R C 1.530 177.871 176.300 0.069 0.000 1.032 463 R CA -0.054 55.922 56.100 -0.206 0.000 1.089 463 R CB 0.642 30.817 30.300 -0.207 0.000 1.098 463 R HN -0.079 nan 8.270 nan 0.000 0.526 464 T N 1.034 115.666 114.554 0.130 0.000 2.614 464 T HA -0.174 4.202 4.350 0.045 0.000 0.263 464 T C 1.736 176.549 174.700 0.189 0.000 1.055 464 T CA 1.851 64.067 62.100 0.192 0.000 1.162 464 T CB -0.174 68.754 68.868 0.100 0.000 0.863 464 T HN 0.731 nan 8.240 nan 0.000 0.414 465 A N 0.888 123.878 122.820 0.283 0.000 1.970 465 A HA 0.305 4.652 4.320 0.045 0.000 0.216 465 A C 2.477 180.242 177.584 0.303 0.000 1.170 465 A CA 1.438 53.661 52.037 0.310 0.000 0.645 465 A CB -0.927 18.364 19.000 0.486 0.000 0.816 465 A HN 0.518 nan 8.150 nan 0.000 0.447 466 G N -2.839 106.132 108.800 0.284 0.000 2.623 466 G HA2 0.015 4.002 3.960 0.045 0.000 0.214 466 G HA3 0.015 4.002 3.960 0.045 0.000 0.214 466 G C 1.135 176.301 174.900 0.443 0.000 1.138 466 G CA 0.920 46.225 45.100 0.342 0.000 0.794 466 G HN 0.616 nan 8.290 nan 0.000 0.535 467 W N -0.588 120.744 121.300 0.052 0.000 5.441 467 W HA 0.059 4.748 4.660 0.048 0.000 0.169 467 W C 1.252 177.711 176.519 -0.102 0.000 1.574 467 W CA 0.141 57.456 57.345 -0.050 0.000 2.017 467 W CB -0.322 29.070 29.460 -0.112 0.000 0.678 467 W HN 0.036 nan 8.180 nan 0.000 1.088 468 N N 1.713 120.494 118.700 0.136 0.000 2.104 468 N HA -0.166 4.601 4.740 0.045 0.000 0.190 468 N C 1.519 176.998 175.510 -0.050 0.000 1.024 468 N CA 2.115 55.179 53.050 0.022 0.000 0.853 468 N CB -0.559 38.020 38.487 0.153 0.000 1.008 468 N HN 0.105 nan 8.380 nan 0.000 0.424 469 I N 1.384 121.963 120.570 0.015 0.000 2.162 469 I HA -0.100 4.097 4.170 0.045 0.000 0.238 469 I C -0.689 175.378 176.117 -0.083 0.000 1.076 469 I CA 1.080 62.380 61.300 0.000 0.000 1.353 469 I CB -2.327 35.691 38.000 0.030 0.000 1.063 469 I HN 0.041 nan 8.210 nan 0.000 0.408 470 P HA -0.122 nan 4.420 nan 0.000 0.216 470 P C 1.942 179.052 177.300 -0.316 0.000 1.153 470 P CA 1.519 64.476 63.100 -0.238 0.000 0.848 470 P CB -0.136 31.068 31.700 -0.828 0.000 0.787 471 M N -0.991 118.292 119.600 -0.528 0.000 2.254 471 M HA 0.055 4.562 4.480 0.045 0.000 0.265 471 M C 2.318 178.375 176.300 -0.405 0.000 1.066 471 M CA 1.570 56.481 55.300 -0.648 0.000 1.123 471 M CB -2.117 29.710 32.600 -1.289 0.000 1.388 471 M HN -0.019 nan 8.290 nan 0.000 0.425 472 G N 0.627 109.247 108.800 -0.300 0.000 2.421 472 G HA2 -0.164 3.823 3.960 0.045 0.000 0.216 472 G HA3 -0.164 3.823 3.960 0.045 0.000 0.216 472 G C 1.705 176.541 174.900 -0.106 0.000 1.171 472 G CA 0.490 45.489 45.100 -0.168 0.000 0.775 472 G HN 0.378 nan 8.290 nan 0.000 0.543 473 L N -0.079 121.102 121.223 -0.070 0.000 2.046 473 L HA 0.004 4.370 4.340 0.045 0.000 0.208 473 L C 2.853 179.733 176.870 0.016 0.000 1.077 473 L CA 0.745 55.593 54.840 0.015 0.000 0.747 473 L CB -0.296 41.825 42.059 0.105 0.000 0.896 473 L HN 0.194 nan 8.230 nan 0.000 0.432 474 I N -1.217 119.294 120.570 -0.099 0.000 2.315 474 I HA -0.237 3.960 4.170 0.045 0.000 0.248 474 I C 2.411 178.365 176.117 -0.271 0.000 1.117 474 I CA 0.748 61.856 61.300 -0.319 0.000 1.404 474 I CB -0.121 37.440 38.000 -0.732 0.000 1.071 474 I HN -0.002 nan 8.210 nan 0.000 0.419 475 V N 1.168 120.969 119.914 -0.187 0.000 2.295 475 V HA -0.286 3.860 4.120 0.045 0.000 0.246 475 V C 2.174 178.232 176.094 -0.059 0.000 1.049 475 V CA 1.989 64.232 62.300 -0.095 0.000 1.024 475 V CB -0.757 31.044 31.823 -0.036 0.000 0.648 475 V HN 0.441 nan 8.190 nan 0.000 0.447 476 N N 0.179 118.851 118.700 -0.048 0.000 2.043 476 N HA -0.196 4.571 4.740 0.045 0.000 0.193 476 N C 1.901 177.406 175.510 -0.008 0.000 1.037 476 N CA 1.562 54.599 53.050 -0.021 0.000 0.851 476 N CB -0.419 38.059 38.487 -0.015 0.000 1.027 476 N HN 0.579 nan 8.380 nan 0.000 0.422 477 Q N -0.813 118.988 119.800 0.002 0.000 2.226 477 Q HA -0.024 4.343 4.340 0.045 0.000 0.204 477 Q C 1.452 177.461 176.000 0.014 0.000 0.975 477 Q CA 1.125 56.946 55.803 0.031 0.000 0.866 477 Q CB -0.046 28.747 28.738 0.093 0.000 0.915 477 Q HN 0.296 nan 8.270 nan 0.000 0.440 478 T N -1.402 113.140 114.554 -0.021 0.000 3.031 478 T HA 0.109 4.486 4.350 0.045 0.000 0.254 478 T C 1.068 175.767 174.700 -0.001 0.000 1.060 478 T CA 0.867 62.962 62.100 -0.009 0.000 1.135 478 T CB 0.039 68.878 68.868 -0.049 0.000 0.896 478 T HN 0.580 nan 8.240 nan 0.000 0.472 479 G N 1.507 110.302 108.800 -0.008 0.000 2.160 479 G HA2 -0.210 3.776 3.960 0.045 0.000 0.251 479 G HA3 -0.210 3.776 3.960 0.045 0.000 0.251 479 G C 0.172 175.070 174.900 -0.005 0.000 1.008 479 G CA 0.630 45.728 45.100 -0.003 0.000 0.724 479 G HN 0.821 nan 8.290 nan 0.000 0.514 480 S N -2.003 113.691 115.700 -0.010 0.000 2.541 480 S HA 0.506 5.003 4.470 0.045 0.000 0.280 480 S C 0.907 175.498 174.600 -0.015 0.000 1.112 480 S CA 0.110 58.302 58.200 -0.013 0.000 0.925 480 S CB 1.411 64.605 63.200 -0.010 0.000 1.067 480 S HN 0.642 nan 8.310 nan 0.000 0.479 481 c N 3.753 122.337 118.600 -0.028 0.000 2.613 481 c HA 0.423 5.020 4.570 0.045 0.000 0.273 481 c C 1.825 175.800 174.090 -0.192 0.000 1.304 481 c CA 0.365 56.674 56.329 -0.035 0.000 1.702 481 c CB -1.896 40.599 42.510 -0.027 0.000 1.792 481 c HN 0.852 nan 8.230 nan 0.000 0.588 482 A N 0.693 123.422 122.820 -0.151 0.000 2.916 482 A HA 0.283 4.630 4.320 0.045 0.000 0.254 482 A C 1.137 178.623 177.584 -0.162 0.000 1.544 482 A CA -0.358 51.555 52.037 -0.207 0.000 1.224 482 A CB -1.109 17.835 19.000 -0.092 0.000 1.012 482 A HN 0.740 nan 8.150 nan 0.000 0.636 483 F N 0.084 120.028 119.950 -0.010 0.000 2.449 483 F HA -0.162 4.393 4.527 0.045 0.000 0.299 483 F C 1.488 177.332 175.800 0.073 0.000 1.092 483 F CA 0.858 58.831 58.000 -0.044 0.000 1.446 483 F CB -0.254 38.653 39.000 -0.156 0.000 1.084 483 F HN 0.448 nan 8.300 nan 0.000 0.567 484 D N 0.586 120.991 120.400 0.008 0.000 2.340 484 D HA -0.101 4.565 4.640 0.045 0.000 0.220 484 D C 1.001 177.389 176.300 0.147 0.000 1.039 484 D CA 0.499 54.614 54.000 0.191 0.000 0.866 484 D CB -0.396 40.433 40.800 0.049 0.000 0.913 484 D HN 0.585 nan 8.370 nan 0.000 0.523 485 E N -1.215 119.042 120.200 0.095 0.000 2.562 485 E HA 0.114 4.491 4.350 0.045 0.000 0.214 485 E C 0.663 177.309 176.600 0.077 0.000 0.979 485 E CA -0.428 56.016 56.400 0.073 0.000 1.002 485 E CB 0.172 29.883 29.700 0.017 0.000 1.048 485 E HN 0.090 nan 8.360 nan 0.000 0.488 486 F N 0.626 120.537 119.950 -0.065 0.000 2.098 486 F HA 0.052 4.603 4.527 0.039 0.000 0.294 486 F C 0.464 176.094 175.800 -0.283 0.000 1.107 486 F CA 0.925 58.782 58.000 -0.239 0.000 1.234 486 F CB 0.268 39.020 39.000 -0.414 0.000 1.002 486 F HN -0.187 nan 8.300 nan 0.000 0.472 487 F N 0.375 120.427 119.950 0.170 0.000 2.371 487 F HA 0.203 4.753 4.527 0.038 0.000 0.329 487 F C 1.797 177.619 175.800 0.037 0.000 1.107 487 F CA -0.069 57.974 58.000 0.071 0.000 1.137 487 F CB 0.860 39.999 39.000 0.232 0.000 1.214 487 F HN -0.063 nan 8.300 nan 0.000 0.536 488 S N 0.578 116.391 115.700 0.189 0.000 2.368 488 S HA -0.002 4.495 4.470 0.045 0.000 0.224 488 S C 0.229 174.909 174.600 0.135 0.000 1.029 488 S CA 0.617 58.881 58.200 0.107 0.000 0.988 488 S CB -0.220 63.013 63.200 0.055 0.000 0.838 488 S HN 0.722 nan 8.310 nan 0.000 0.462 489 Q N -0.498 119.399 119.800 0.161 0.000 2.418 489 Q HA 0.733 5.100 4.340 0.045 0.000 0.282 489 Q C -1.620 174.471 176.000 0.152 0.000 1.044 489 Q CA -0.607 55.279 55.803 0.138 0.000 0.813 489 Q CB 2.545 31.332 28.738 0.082 0.000 1.428 489 Q HN 0.283 nan 8.270 nan 0.000 0.402 490 S N -0.016 115.779 115.700 0.157 0.000 2.638 490 S HA 0.540 5.037 4.470 0.045 0.000 0.274 490 S C -1.643 173.051 174.600 0.156 0.000 1.157 490 S CA -0.632 57.669 58.200 0.168 0.000 0.826 490 S CB 1.802 65.179 63.200 0.295 0.000 1.139 490 S HN 0.713 nan 8.310 nan 0.000 0.474 491 c N 2.263 120.966 118.600 0.172 0.000 2.293 491 c HA 0.848 5.444 4.570 0.045 0.000 0.323 491 c C -0.154 174.090 174.090 0.256 0.000 1.240 491 c CA -0.191 56.247 56.329 0.181 0.000 1.497 491 c CB -1.046 41.558 42.510 0.157 0.000 2.171 491 c HN 0.894 nan 8.230 nan 0.000 0.465 492 A N 7.997 130.932 122.820 0.191 0.000 2.763 492 A HA 0.640 4.987 4.320 0.045 0.000 0.325 492 A C -2.843 174.762 177.584 0.034 0.000 1.209 492 A CA -1.056 51.054 52.037 0.121 0.000 0.764 492 A CB 0.303 19.303 19.000 0.001 0.000 1.120 492 A HN 0.697 nan 8.150 nan 0.000 0.463 493 P HA 0.276 nan 4.420 nan 0.000 0.264 493 P C 1.211 178.526 177.300 0.024 0.000 1.183 493 P CA 2.169 65.337 63.100 0.113 0.000 0.763 493 P CB 0.818 32.688 31.700 0.282 0.000 0.807 494 G N 1.158 109.956 108.800 -0.004 0.000 2.218 494 G HA2 -0.070 3.917 3.960 0.045 0.000 0.216 494 G HA3 -0.070 3.917 3.960 0.045 0.000 0.216 494 G C 0.320 175.166 174.900 -0.090 0.000 0.994 494 G CA 0.008 45.078 45.100 -0.050 0.000 0.637 494 G HN 0.840 nan 8.290 nan 0.000 0.505 495 A N -0.007 122.761 122.820 -0.087 0.000 2.256 495 A HA 0.630 4.977 4.320 0.045 0.000 0.318 495 A C 0.214 177.796 177.584 -0.002 0.000 1.103 495 A CA 0.376 52.378 52.037 -0.058 0.000 0.860 495 A CB 0.541 19.509 19.000 -0.053 0.000 1.182 495 A HN 0.488 nan 8.150 nan 0.000 0.501 496 D N 0.537 120.948 120.400 0.020 0.000 2.570 496 D HA 0.061 4.727 4.640 0.045 0.000 0.243 496 D C -1.578 174.742 176.300 0.033 0.000 1.171 496 D CA -1.072 52.944 54.000 0.026 0.000 0.879 496 D CB 0.754 41.575 40.800 0.034 0.000 1.143 496 D HN 0.079 nan 8.370 nan 0.000 0.511 497 P HA -0.109 nan 4.420 nan 0.000 0.222 497 P C 0.460 177.782 177.300 0.035 0.000 1.147 497 P CA 1.264 64.382 63.100 0.030 0.000 0.790 497 P CB 0.163 31.875 31.700 0.019 0.000 0.780 498 K N -0.715 119.705 120.400 0.032 0.000 2.393 498 K HA 0.112 4.459 4.320 0.045 0.000 0.193 498 K C 1.040 177.665 176.600 0.042 0.000 1.026 498 K CA 0.102 56.408 56.287 0.033 0.000 1.064 498 K CB 0.016 32.531 32.500 0.026 0.000 0.833 498 K HN 0.196 nan 8.250 nan 0.000 0.521 499 S N 1.089 116.820 115.700 0.052 0.000 2.669 499 S HA 0.135 4.632 4.470 0.045 0.000 0.270 499 S C 1.207 175.856 174.600 0.081 0.000 1.225 499 S CA -0.919 57.320 58.200 0.066 0.000 0.991 499 S CB 1.340 64.587 63.200 0.078 0.000 0.987 499 S HN 0.281 nan 8.310 nan 0.000 0.552 500 R N 0.433 120.989 120.500 0.094 0.000 2.237 500 R HA 0.059 4.426 4.340 0.045 0.000 0.219 500 R C 1.468 177.855 176.300 0.144 0.000 1.080 500 R CA 0.854 57.019 56.100 0.109 0.000 0.995 500 R CB -1.031 29.336 30.300 0.110 0.000 0.875 500 R HN 0.685 nan 8.270 nan 0.000 0.462 501 L N 0.259 121.580 121.223 0.163 0.000 2.456 501 L HA -0.069 4.298 4.340 0.045 0.000 0.224 501 L C 1.352 178.309 176.870 0.144 0.000 1.148 501 L CA 0.521 55.475 54.840 0.191 0.000 0.825 501 L CB 0.003 42.191 42.059 0.216 0.000 0.937 501 L HN 0.295 nan 8.230 nan 0.000 0.450 502 c N -1.460 117.208 118.600 0.113 0.000 3.336 502 c HA 0.331 4.928 4.570 0.045 0.000 0.291 502 c C 2.604 176.751 174.090 0.096 0.000 1.363 502 c CA -0.148 56.240 56.329 0.098 0.000 1.737 502 c CB -0.323 42.230 42.510 0.072 0.000 2.274 502 c HN 0.532 nan 8.230 nan 0.000 0.663 503 A N 0.702 123.579 122.820 0.095 0.000 1.978 503 A HA -0.094 4.253 4.320 0.045 0.000 0.220 503 A C 1.691 179.324 177.584 0.082 0.000 1.170 503 A CA 1.648 53.733 52.037 0.080 0.000 0.636 503 A CB -0.262 18.782 19.000 0.074 0.000 0.810 503 A HN 0.437 nan 8.150 nan 0.000 0.448 504 L N -0.639 120.638 121.223 0.090 0.000 2.567 504 L HA 0.134 4.500 4.340 0.045 0.000 0.225 504 L C 0.819 177.791 176.870 0.171 0.000 1.119 504 L CA -0.227 54.664 54.840 0.085 0.000 0.871 504 L CB -1.128 40.944 42.059 0.021 0.000 1.036 504 L HN 0.325 nan 8.230 nan 0.000 0.459 505 c N -0.406 118.304 118.600 0.184 0.000 2.689 505 c HA 0.385 4.982 4.570 0.045 0.000 0.409 505 c C 1.762 175.953 174.090 0.168 0.000 1.293 505 c CA 0.152 56.625 56.329 0.240 0.000 2.136 505 c CB 0.613 43.217 42.510 0.156 0.000 2.719 505 c HN 0.559 nan 8.230 nan 0.000 0.644 506 A N 1.468 124.338 122.820 0.084 0.000 2.419 506 A HA 0.580 4.927 4.320 0.045 0.000 0.233 506 A C 1.084 178.632 177.584 -0.060 0.000 1.217 506 A CA 0.980 53.007 52.037 -0.017 0.000 0.944 506 A CB -0.671 18.236 19.000 -0.155 0.000 1.025 506 A HN 2.070 nan 8.150 nan 0.000 0.524 507 G N 0.759 109.525 108.800 -0.057 0.000 2.598 507 G HA2 -0.065 3.921 3.960 0.045 0.000 0.244 507 G HA3 -0.065 3.921 3.960 0.045 0.000 0.244 507 G C -0.443 174.404 174.900 -0.087 0.000 1.302 507 G CA 0.187 45.255 45.100 -0.053 0.000 0.903 507 G HN 1.121 nan 8.290 nan 0.000 0.575 508 D N -0.977 119.384 120.400 -0.064 0.000 2.506 508 D HA 0.527 5.194 4.640 0.045 0.000 0.254 508 D C 1.016 177.286 176.300 -0.049 0.000 1.089 508 D CA 0.210 54.172 54.000 -0.062 0.000 1.050 508 D CB 0.327 41.101 40.800 -0.044 0.000 1.221 508 D HN 0.360 nan 8.370 nan 0.000 0.589 509 D N -0.088 120.288 120.400 -0.039 0.000 3.818 509 D HA -0.303 4.364 4.640 0.045 0.000 0.506 509 D C 1.328 177.615 176.300 -0.023 0.000 1.227 509 D CA 2.274 56.259 54.000 -0.025 0.000 1.422 509 D CB -0.289 40.502 40.800 -0.014 0.000 0.651 509 D HN 0.617 nan 8.370 nan 0.000 0.626 510 Q N -0.260 119.529 119.800 -0.019 0.000 2.373 510 Q HA 0.274 4.641 4.340 0.045 0.000 0.206 510 Q C 1.257 177.248 176.000 -0.015 0.000 0.942 510 Q CA 0.515 56.309 55.803 -0.014 0.000 0.953 510 Q CB 0.549 29.280 28.738 -0.012 0.000 1.022 510 Q HN 0.550 nan 8.270 nan 0.000 0.502 511 G N 0.855 109.642 108.800 -0.022 0.000 2.168 511 G HA2 -0.289 3.698 3.960 0.045 0.000 0.263 511 G HA3 -0.289 3.698 3.960 0.045 0.000 0.263 511 G C 0.195 175.086 174.900 -0.015 0.000 0.977 511 G CA 0.120 45.209 45.100 -0.018 0.000 0.659 511 G HN 0.291 nan 8.290 nan 0.000 0.533 512 L N -0.490 120.721 121.223 -0.019 0.000 2.454 512 L HA 0.496 4.863 4.340 0.045 0.000 0.256 512 L C 1.046 177.903 176.870 -0.023 0.000 1.136 512 L CA -0.075 54.754 54.840 -0.018 0.000 0.804 512 L CB 0.471 42.519 42.059 -0.018 0.000 1.181 512 L HN 0.079 nan 8.230 nan 0.000 0.469 513 D N 0.162 120.549 120.400 -0.022 0.000 2.870 513 D HA -0.176 4.491 4.640 0.045 0.000 0.228 513 D C 0.236 176.523 176.300 -0.022 0.000 1.147 513 D CA 0.944 54.928 54.000 -0.028 0.000 0.757 513 D CB -0.659 40.117 40.800 -0.040 0.000 1.091 513 D HN 0.505 nan 8.370 nan 0.000 0.429 514 K N -0.161 120.233 120.400 -0.009 0.000 2.472 514 K HA 0.174 4.521 4.320 0.045 0.000 0.280 514 K C 0.905 177.514 176.600 0.016 0.000 1.028 514 K CA 0.600 56.890 56.287 0.006 0.000 1.045 514 K CB 0.282 32.792 32.500 0.015 0.000 0.902 514 K HN 0.410 nan 8.250 nan 0.000 0.478 515 c N 2.658 121.278 118.600 0.033 0.000 4.497 515 c HA -0.177 4.420 4.570 0.045 0.000 0.268 515 c C 0.494 174.598 174.090 0.025 0.000 1.343 515 c CA 0.335 56.693 56.329 0.049 0.000 1.742 515 c CB -2.663 39.875 42.510 0.046 0.000 1.450 515 c HN 0.718 nan 8.230 nan 0.000 0.733 516 V N -0.464 119.444 119.914 -0.009 0.000 2.740 516 V HA 0.476 4.622 4.120 0.045 0.000 0.303 516 V C -1.283 174.766 176.094 -0.075 0.000 1.054 516 V CA -0.502 61.769 62.300 -0.048 0.000 1.106 516 V CB 0.668 32.443 31.823 -0.080 0.000 0.957 516 V HN 0.379 nan 8.190 nan 0.000 0.486 517 P HA 0.285 nan 4.420 nan 0.000 0.214 517 P C -1.065 175.875 177.300 -0.599 0.000 1.826 517 P CA 0.079 63.109 63.100 -0.117 0.000 0.977 517 P CB -0.553 31.193 31.700 0.076 0.000 1.930 518 N N -1.568 116.608 118.700 -0.872 0.000 2.853 518 N HA 0.147 4.914 4.740 0.045 0.000 0.258 518 N C 0.559 175.591 175.510 -0.797 0.000 1.444 518 N CA -0.799 51.668 53.050 -0.972 0.000 0.837 518 N CB 0.079 38.321 38.487 -0.408 0.000 1.489 518 N HN -0.193 nan 8.380 nan 0.000 0.529 519 S N -1.001 114.462 115.700 -0.394 0.000 2.595 519 S HA -0.045 4.452 4.470 0.045 0.000 0.235 519 S C 0.922 175.505 174.600 -0.029 0.000 0.974 519 S CA 0.370 58.550 58.200 -0.033 0.000 0.942 519 S CB -0.494 62.766 63.200 0.099 0.000 0.766 519 S HN 0.573 nan 8.310 nan 0.000 0.536 520 K N 0.922 121.268 120.400 -0.089 0.000 2.148 520 K HA -0.018 4.329 4.320 0.045 0.000 0.204 520 K C 0.827 177.392 176.600 -0.057 0.000 1.050 520 K CA 1.028 57.279 56.287 -0.059 0.000 0.942 520 K CB -0.136 32.323 32.500 -0.069 0.000 0.724 520 K HN 0.491 nan 8.250 nan 0.000 0.446 521 E N 2.261 122.426 120.200 -0.058 0.000 2.299 521 E HA -0.064 4.313 4.350 0.045 0.000 0.272 521 E C 0.689 177.265 176.600 -0.039 0.000 1.043 521 E CA 0.251 56.633 56.400 -0.031 0.000 0.895 521 E CB 1.071 30.789 29.700 0.030 0.000 1.011 521 E HN -0.000 nan 8.360 nan 0.000 0.432 522 K N 3.678 123.963 120.400 -0.191 0.000 2.074 522 K HA -0.222 4.124 4.320 0.045 0.000 0.209 522 K C 0.361 176.756 176.600 -0.341 0.000 1.048 522 K CA 1.520 57.584 56.287 -0.372 0.000 0.926 522 K CB -0.125 31.954 32.500 -0.700 0.000 0.713 522 K HN 0.634 nan 8.250 nan 0.000 0.444 523 Y N -0.807 119.500 120.300 0.011 0.000 2.461 523 Y HA 0.089 4.668 4.550 0.048 0.000 0.277 523 Y C 0.055 175.997 175.900 0.069 0.000 1.182 523 Y CA -0.942 57.156 58.100 -0.003 0.000 1.276 523 Y CB -0.748 37.700 38.460 -0.019 0.000 1.087 523 Y HN 0.054 nan 8.280 nan 0.000 0.519 524 Y N 1.381 121.736 120.300 0.091 0.000 2.480 524 Y HA 0.400 4.979 4.550 0.048 0.000 0.338 524 Y C 1.015 176.965 175.900 0.083 0.000 1.220 524 Y CA 0.870 59.017 58.100 0.079 0.000 1.430 524 Y CB 0.114 38.602 38.460 0.046 0.000 1.311 524 Y HN 0.390 nan 8.280 nan 0.000 0.575 525 G N 3.795 112.043 108.800 -0.920 0.000 2.760 525 G HA2 -0.327 3.660 3.960 0.045 0.000 0.246 525 G HA3 -0.327 3.660 3.960 0.045 0.000 0.246 525 G C -0.194 174.553 174.900 -0.256 0.000 1.359 525 G CA -0.019 44.627 45.100 -0.757 0.000 0.861 525 G HN 0.727 nan 8.290 nan 0.000 0.541 526 Y N 0.281 120.544 120.300 -0.062 0.000 2.128 526 Y HA -0.108 4.468 4.550 0.044 0.000 0.284 526 Y C 3.466 179.422 175.900 0.093 0.000 1.154 526 Y CA 2.617 60.727 58.100 0.017 0.000 1.149 526 Y CB -1.007 37.446 38.460 -0.011 0.000 0.976 526 Y HN 0.608 nan 8.280 nan 0.000 0.505 527 T N -0.694 114.035 114.554 0.293 0.000 2.777 527 T HA -0.137 4.240 4.350 0.045 0.000 0.266 527 T C 2.273 177.104 174.700 0.218 0.000 1.040 527 T CA 1.424 63.723 62.100 0.331 0.000 1.141 527 T CB -0.965 68.106 68.868 0.337 0.000 0.868 527 T HN 0.570 nan 8.240 nan 0.000 0.444 528 G N 1.068 109.949 108.800 0.135 0.000 2.418 528 G HA2 -0.048 3.939 3.960 0.045 0.000 0.217 528 G HA3 -0.048 3.939 3.960 0.045 0.000 0.217 528 G C 1.816 176.782 174.900 0.111 0.000 1.158 528 G CA 0.895 46.056 45.100 0.102 0.000 0.771 528 G HN 0.575 nan 8.290 nan 0.000 0.545 529 A N 0.162 123.042 122.820 0.098 0.000 1.930 529 A HA 0.133 4.479 4.320 0.045 0.000 0.217 529 A C 2.153 179.762 177.584 0.041 0.000 1.175 529 A CA 1.434 53.505 52.037 0.057 0.000 0.627 529 A CB -0.497 18.555 19.000 0.087 0.000 0.815 529 A HN 0.361 nan 8.150 nan 0.000 0.443 530 F N 0.668 120.610 119.950 -0.012 0.000 2.186 530 F HA -0.084 4.465 4.527 0.037 0.000 0.299 530 F C 2.269 178.029 175.800 -0.066 0.000 1.090 530 F CA 1.623 59.616 58.000 -0.011 0.000 1.307 530 F CB -0.261 38.780 39.000 0.069 0.000 1.019 530 F HN 0.223 nan 8.300 nan 0.000 0.489 531 R N -0.497 119.800 120.500 -0.339 0.000 2.092 531 R HA -0.202 4.165 4.340 0.045 0.000 0.231 531 R C 2.609 178.640 176.300 -0.449 0.000 1.119 531 R CA 1.558 57.206 56.100 -0.753 0.000 0.970 531 R CB -1.164 28.391 30.300 -1.241 0.000 0.864 531 R HN 0.524 nan 8.270 nan 0.000 0.440 532 c N 0.590 118.918 118.600 -0.453 0.000 2.413 532 c HA -0.095 4.502 4.570 0.045 0.000 0.277 532 c C 2.514 176.333 174.090 -0.452 0.000 1.265 532 c CA 0.887 56.755 56.329 -0.769 0.000 1.752 532 c CB -1.057 40.982 42.510 -0.786 0.000 1.998 532 c HN 0.653 nan 8.230 nan 0.000 0.489 533 L N 2.042 123.059 121.223 -0.343 0.000 2.044 533 L HA 0.204 4.571 4.340 0.045 0.000 0.205 533 L C 2.691 179.439 176.870 -0.203 0.000 1.075 533 L CA 2.463 57.157 54.840 -0.245 0.000 0.747 533 L CB -1.066 40.882 42.059 -0.185 0.000 0.903 533 L HN 0.314 nan 8.230 nan 0.000 0.435 534 A N -0.655 121.988 122.820 -0.294 0.000 1.940 534 A HA -0.228 4.119 4.320 0.045 0.000 0.219 534 A C 2.061 179.623 177.584 -0.037 0.000 1.176 534 A CA 1.966 53.937 52.037 -0.110 0.000 0.631 534 A CB -0.660 18.305 19.000 -0.058 0.000 0.814 534 A HN 0.660 nan 8.150 nan 0.000 0.446 535 E N -0.495 119.653 120.200 -0.087 0.000 2.476 535 E HA 0.030 4.407 4.350 0.045 0.000 0.191 535 E C -0.558 176.001 176.600 -0.069 0.000 1.064 535 E CA 0.187 56.563 56.400 -0.039 0.000 0.866 535 E CB 0.069 29.759 29.700 -0.017 0.000 0.952 535 E HN 0.450 nan 8.360 nan 0.000 0.492 536 D N -0.387 119.952 120.400 -0.102 0.000 2.945 536 D HA -0.164 4.503 4.640 0.045 0.000 0.225 536 D C 0.907 177.141 176.300 -0.109 0.000 1.158 536 D CA 0.405 54.347 54.000 -0.098 0.000 0.805 536 D CB -1.413 39.348 40.800 -0.066 0.000 1.098 536 D HN 0.144 nan 8.370 nan 0.000 0.426 537 V N -0.705 119.108 119.914 -0.168 0.000 2.407 537 V HA 0.063 4.210 4.120 0.045 0.000 0.245 537 V C 1.784 177.777 176.094 -0.168 0.000 1.041 537 V CA 1.934 64.127 62.300 -0.177 0.000 1.040 537 V CB 0.155 31.788 31.823 -0.318 0.000 0.671 537 V HN 0.385 nan 8.190 nan 0.000 0.455 538 G N -1.418 107.258 108.800 -0.206 0.000 2.568 538 G HA2 0.385 4.372 3.960 0.045 0.000 0.313 538 G HA3 0.385 4.372 3.960 0.045 0.000 0.313 538 G C -0.261 174.552 174.900 -0.145 0.000 1.227 538 G CA -0.189 44.807 45.100 -0.172 0.000 0.979 538 G HN 0.104 nan 8.290 nan 0.000 0.486 539 D N -1.318 119.006 120.400 -0.127 0.000 2.271 539 D HA 0.047 4.714 4.640 0.045 0.000 0.206 539 D C 0.469 176.694 176.300 -0.125 0.000 0.967 539 D CA 0.808 54.749 54.000 -0.097 0.000 0.867 539 D CB 1.271 42.039 40.800 -0.053 0.000 0.960 539 D HN 0.121 nan 8.370 nan 0.000 0.509 540 V N -0.062 119.720 119.914 -0.219 0.000 2.888 540 V HA 0.674 4.821 4.120 0.045 0.000 0.309 540 V C -1.774 174.025 176.094 -0.491 0.000 1.114 540 V CA -0.751 61.347 62.300 -0.336 0.000 0.940 540 V CB 2.035 33.615 31.823 -0.405 0.000 1.021 540 V HN 0.044 nan 8.190 nan 0.000 0.426 541 A N 5.466 128.016 122.820 -0.449 0.000 2.355 541 A HA 0.890 5.237 4.320 0.045 0.000 0.317 541 A C -1.394 175.932 177.584 -0.429 0.000 1.094 541 A CA -0.390 51.430 52.037 -0.361 0.000 0.764 541 A CB 1.129 20.087 19.000 -0.069 0.000 1.230 541 A HN 0.750 nan 8.150 nan 0.000 0.448 542 F N 2.698 122.624 119.950 -0.039 0.000 2.308 542 F HA 0.494 5.046 4.527 0.042 0.000 0.370 542 F C 0.691 176.576 175.800 0.142 0.000 1.100 542 F CA -0.182 57.855 58.000 0.062 0.000 1.108 542 F CB 1.373 40.390 39.000 0.028 0.000 1.293 542 F HN 0.557 nan 8.300 nan 0.000 0.478 543 V N 0.104 120.201 119.914 0.304 0.000 3.329 543 V HA 0.680 4.827 4.120 0.045 0.000 0.308 543 V C -0.863 175.394 176.094 0.272 0.000 1.375 543 V CA -1.278 61.222 62.300 0.333 0.000 1.015 543 V CB 1.834 33.807 31.823 0.251 0.000 1.155 543 V HN 0.457 nan 8.190 nan 0.000 0.479 544 K N -0.399 120.069 120.400 0.113 0.000 2.295 544 K HA 0.519 4.865 4.320 0.045 0.000 0.239 544 K C 0.585 177.161 176.600 -0.041 0.000 0.991 544 K CA -0.080 56.226 56.287 0.031 0.000 0.845 544 K CB 1.726 34.132 32.500 -0.156 0.000 1.197 544 K HN 0.618 nan 8.250 nan 0.000 0.441 545 N N 1.033 119.740 118.700 0.011 0.000 2.061 545 N HA -0.243 4.523 4.740 0.045 0.000 0.193 545 N C 0.562 176.098 175.510 0.043 0.000 1.030 545 N CA 2.494 55.573 53.050 0.049 0.000 0.856 545 N CB -0.251 38.263 38.487 0.046 0.000 1.023 545 N HN 0.721 nan 8.380 nan 0.000 0.424 546 D N -1.299 119.045 120.400 -0.093 0.000 2.149 546 D HA -0.122 4.545 4.640 0.045 0.000 0.198 546 D C 1.700 177.925 176.300 -0.125 0.000 0.990 546 D CA 1.674 55.604 54.000 -0.116 0.000 0.839 546 D CB -0.482 40.177 40.800 -0.235 0.000 0.948 546 D HN 0.300 nan 8.370 nan 0.000 0.460 547 T N 0.161 114.567 114.554 -0.246 0.000 2.665 547 T HA -0.170 4.207 4.350 0.045 0.000 0.268 547 T C 2.168 176.557 174.700 -0.518 0.000 1.035 547 T CA 1.034 62.950 62.100 -0.307 0.000 1.151 547 T CB -0.474 68.234 68.868 -0.266 0.000 0.862 547 T HN 0.015 nan 8.240 nan 0.000 0.438 548 V N -0.325 119.236 119.914 -0.588 0.000 2.295 548 V HA -0.170 3.976 4.120 0.045 0.000 0.246 548 V C 2.148 177.905 176.094 -0.562 0.000 1.049 548 V CA 1.505 63.274 62.300 -0.884 0.000 1.024 548 V CB -0.815 30.650 31.823 -0.596 0.000 0.648 548 V HN 0.581 nan 8.190 nan 0.000 0.447 549 W N 0.437 121.547 121.300 -0.316 0.000 2.388 549 W HA -0.080 4.597 4.660 0.029 0.000 0.294 549 W C 2.478 178.888 176.519 -0.182 0.000 1.212 549 W CA 1.227 58.453 57.345 -0.199 0.000 1.271 549 W CB -0.346 29.023 29.460 -0.151 0.000 1.126 549 W HN 0.253 nan 8.180 nan 0.000 0.535 550 E N -0.513 119.686 120.200 -0.001 0.000 2.347 550 E HA -0.079 4.298 4.350 0.045 0.000 0.196 550 E C 0.900 177.460 176.600 -0.068 0.000 1.008 550 E CA 0.593 56.973 56.400 -0.033 0.000 0.852 550 E CB -0.178 29.492 29.700 -0.050 0.000 0.783 550 E HN 0.286 nan 8.360 nan 0.000 0.505 551 N N 0.799 119.422 118.700 -0.128 0.000 2.338 551 N HA 0.041 4.808 4.740 0.045 0.000 0.251 551 N C -0.541 174.937 175.510 -0.055 0.000 1.199 551 N CA 0.249 53.249 53.050 -0.083 0.000 0.879 551 N CB 1.311 39.851 38.487 0.087 0.000 1.159 551 N HN 0.062 nan 8.380 nan 0.000 0.514 552 T N -2.883 111.619 114.554 -0.086 0.000 2.865 552 T HA 0.349 4.726 4.350 0.045 0.000 0.294 552 T C 0.068 174.738 174.700 -0.050 0.000 1.119 552 T CA -0.590 61.480 62.100 -0.050 0.000 1.007 552 T CB 1.585 70.392 68.868 -0.101 0.000 1.225 552 T HN -0.058 nan 8.240 nan 0.000 0.515 553 N N 0.237 118.920 118.700 -0.027 0.000 2.727 553 N HA -0.138 4.629 4.740 0.045 0.000 0.249 553 N C 1.086 176.585 175.510 -0.018 0.000 1.048 553 N CA 1.972 55.010 53.050 -0.021 0.000 0.714 553 N CB -1.530 36.941 38.487 -0.027 0.000 0.959 553 N HN 1.740 nan 8.380 nan 0.000 0.544 554 G N -1.398 107.384 108.800 -0.031 0.000 2.162 554 G HA2 -0.364 3.623 3.960 0.045 0.000 0.260 554 G HA3 -0.364 3.623 3.960 0.045 0.000 0.260 554 G C 0.767 175.644 174.900 -0.038 0.000 0.976 554 G CA 0.490 45.569 45.100 -0.035 0.000 0.655 554 G HN 0.448 nan 8.290 nan 0.000 0.533 555 E N 0.134 120.311 120.200 -0.039 0.000 2.274 555 E HA 0.005 4.382 4.350 0.045 0.000 0.194 555 E C 2.350 178.917 176.600 -0.054 0.000 0.996 555 E CA 1.306 57.686 56.400 -0.032 0.000 0.840 555 E CB 0.093 29.782 29.700 -0.018 0.000 0.772 555 E HN 0.625 nan 8.360 nan 0.000 0.491 556 S N -0.563 115.080 115.700 -0.093 0.000 2.524 556 S HA -0.049 4.448 4.470 0.045 0.000 0.222 556 S C 1.345 175.864 174.600 -0.134 0.000 1.040 556 S CA 1.343 59.468 58.200 -0.124 0.000 0.915 556 S CB 0.018 63.094 63.200 -0.206 0.000 0.831 556 S HN 0.255 nan 8.310 nan 0.000 0.492 557 T N -0.371 114.106 114.554 -0.129 0.000 8.916 557 T HA -0.280 4.097 4.350 0.045 0.000 0.358 557 T C 0.315 174.934 174.700 -0.134 0.000 1.831 557 T CA 1.537 63.575 62.100 -0.105 0.000 2.710 557 T CB -2.621 66.212 68.868 -0.059 0.000 2.731 557 T HN 1.401 nan 8.240 nan 0.000 1.221 558 A N 1.994 124.676 122.820 -0.230 0.000 2.425 558 A HA 0.470 4.817 4.320 0.045 0.000 0.249 558 A C 1.476 178.889 177.584 -0.286 0.000 1.084 558 A CA 0.320 52.203 52.037 -0.257 0.000 0.781 558 A CB 0.256 19.027 19.000 -0.383 0.000 1.019 558 A HN 0.673 nan 8.150 nan 0.000 0.490 559 D N 2.378 122.726 120.400 -0.086 0.000 2.172 559 D HA -0.255 4.412 4.640 0.045 0.000 0.196 559 D C 1.351 177.674 176.300 0.039 0.000 0.999 559 D CA 1.961 55.962 54.000 0.002 0.000 0.856 559 D CB -0.347 40.505 40.800 0.088 0.000 0.934 559 D HN 0.941 nan 8.370 nan 0.000 0.453 560 W N 0.945 122.275 121.300 0.050 0.000 2.770 560 W HA 0.507 5.191 4.660 0.040 0.000 0.256 560 W C 1.257 177.810 176.519 0.057 0.000 1.291 560 W CA 0.466 57.842 57.345 0.051 0.000 1.396 560 W CB -0.129 29.367 29.460 0.061 0.000 1.114 560 W HN 0.032 nan 8.180 nan 0.000 0.637 561 A N 0.558 123.032 122.820 -0.577 0.000 2.469 561 A HA 0.153 4.500 4.320 0.045 0.000 0.245 561 A C 1.929 179.355 177.584 -0.262 0.000 1.221 561 A CA -0.264 51.446 52.037 -0.544 0.000 0.946 561 A CB -0.111 18.168 19.000 -1.202 0.000 1.049 561 A HN 0.051 nan 8.150 nan 0.000 0.529 562 K N 0.674 120.951 120.400 -0.204 0.000 2.059 562 K HA -0.160 4.187 4.320 0.045 0.000 0.212 562 K C 0.553 177.122 176.600 -0.052 0.000 1.050 562 K CA 1.578 57.800 56.287 -0.108 0.000 0.927 562 K CB -0.083 32.378 32.500 -0.066 0.000 0.714 562 K HN 0.358 nan 8.250 nan 0.000 0.447 563 N N 0.556 119.243 118.700 -0.021 0.000 2.268 563 N HA 0.091 4.858 4.740 0.045 0.000 0.204 563 N C -0.194 175.338 175.510 0.036 0.000 1.124 563 N CA 0.140 53.194 53.050 0.007 0.000 0.838 563 N CB 0.331 38.827 38.487 0.015 0.000 0.994 563 N HN 0.097 nan 8.380 nan 0.000 0.489 564 L N 1.029 122.287 121.223 0.058 0.000 2.380 564 L HA 0.220 4.587 4.340 0.045 0.000 0.273 564 L C 0.711 177.664 176.870 0.139 0.000 1.138 564 L CA -0.096 54.838 54.840 0.158 0.000 0.832 564 L CB 0.611 42.820 42.059 0.250 0.000 1.124 564 L HN -0.247 nan 8.230 nan 0.000 0.454 565 K N 3.286 123.789 120.400 0.172 0.000 2.292 565 K HA 0.304 4.651 4.320 0.045 0.000 0.257 565 K C 0.654 177.366 176.600 0.187 0.000 0.940 565 K CA -0.528 55.820 56.287 0.103 0.000 0.811 565 K CB 1.666 34.188 32.500 0.036 0.000 1.120 565 K HN 0.431 nan 8.250 nan 0.000 0.428 566 R N 1.252 121.787 120.500 0.057 0.000 2.117 566 R HA -0.138 4.229 4.340 0.045 0.000 0.243 566 R C 1.147 177.492 176.300 0.074 0.000 1.143 566 R CA 1.419 57.517 56.100 -0.003 0.000 0.968 566 R CB 0.182 30.292 30.300 -0.316 0.000 0.863 566 R HN 0.580 nan 8.270 nan 0.000 0.444 567 E N 0.564 120.774 120.200 0.016 0.000 2.338 567 E HA -0.139 4.238 4.350 0.045 0.000 0.197 567 E C 0.567 177.152 176.600 -0.024 0.000 1.007 567 E CA 0.906 57.305 56.400 -0.002 0.000 0.849 567 E CB -0.034 29.656 29.700 -0.017 0.000 0.774 567 E HN 0.255 nan 8.360 nan 0.000 0.506 568 D N -0.808 119.554 120.400 -0.063 0.000 2.349 568 D HA 0.014 4.681 4.640 0.045 0.000 0.224 568 D C -0.322 175.642 176.300 -0.560 0.000 1.029 568 D CA 0.278 54.099 54.000 -0.298 0.000 0.879 568 D CB -0.096 40.463 40.800 -0.403 0.000 0.906 568 D HN 0.041 nan 8.370 nan 0.000 0.528 569 F N 0.126 120.071 119.950 -0.008 0.000 2.561 569 F HA 0.498 5.042 4.527 0.029 0.000 0.321 569 F C 0.749 176.550 175.800 0.001 0.000 1.065 569 F CA -0.969 57.039 58.000 0.012 0.000 0.934 569 F CB 1.633 40.665 39.000 0.054 0.000 1.215 569 F HN -0.509 nan 8.300 nan 0.000 0.471 570 R N 1.650 122.270 120.500 0.199 0.000 2.795 570 R HA 0.629 4.995 4.340 0.045 0.000 0.275 570 R C -1.395 174.989 176.300 0.139 0.000 0.981 570 R CA -1.018 55.158 56.100 0.127 0.000 0.917 570 R CB 2.256 32.603 30.300 0.078 0.000 1.202 570 R HN 0.618 nan 8.270 nan 0.000 0.469 571 L N 2.410 123.701 121.223 0.114 0.000 2.325 571 L HA 0.518 4.885 4.340 0.045 0.000 0.279 571 L C 0.070 177.008 176.870 0.114 0.000 1.054 571 L CA -0.770 54.138 54.840 0.114 0.000 0.804 571 L CB 0.889 43.012 42.059 0.106 0.000 1.200 571 L HN 0.238 nan 8.230 nan 0.000 0.436 572 L N 2.133 123.443 121.223 0.145 0.000 2.276 572 L HA 0.377 4.744 4.340 0.045 0.000 0.286 572 L C -0.505 176.442 176.870 0.129 0.000 1.061 572 L CA -0.469 54.482 54.840 0.185 0.000 0.807 572 L CB 1.306 43.554 42.059 0.315 0.000 1.177 572 L HN 0.677 nan 8.230 nan 0.000 0.429 573 c N 3.187 121.832 118.600 0.074 0.000 2.364 573 c HA 0.275 4.872 4.570 0.045 0.000 0.356 573 c C 1.929 175.951 174.090 -0.113 0.000 1.201 573 c CA -0.767 55.538 56.329 -0.039 0.000 2.227 573 c CB 1.214 43.703 42.510 -0.035 0.000 2.387 573 c HN 0.819 nan 8.230 nan 0.000 0.546 574 L N 1.557 122.612 121.223 -0.280 0.000 2.362 574 L HA -0.094 4.273 4.340 0.045 0.000 0.219 574 L C 1.882 178.633 176.870 -0.198 0.000 1.134 574 L CA 1.267 55.840 54.840 -0.443 0.000 0.807 574 L CB -0.379 41.398 42.059 -0.469 0.000 0.927 574 L HN 0.822 nan 8.230 nan 0.000 0.447 575 D N -0.506 119.833 120.400 -0.100 0.000 2.324 575 D HA 0.016 4.683 4.640 0.045 0.000 0.235 575 D C 1.357 177.677 176.300 0.033 0.000 1.095 575 D CA 0.686 54.668 54.000 -0.030 0.000 0.871 575 D CB 0.061 40.840 40.800 -0.035 0.000 0.906 575 D HN 0.216 nan 8.370 nan 0.000 0.522 576 G N -0.883 107.967 108.800 0.083 0.000 2.141 576 G HA2 -0.243 3.744 3.960 0.045 0.000 0.242 576 G HA3 -0.243 3.744 3.960 0.045 0.000 0.242 576 G C 0.329 175.286 174.900 0.095 0.000 0.982 576 G CA 0.409 45.586 45.100 0.127 0.000 0.662 576 G HN 0.506 nan 8.290 nan 0.000 0.527 577 T N -0.183 114.414 114.554 0.071 0.000 2.952 577 T HA 0.741 5.118 4.350 0.045 0.000 0.286 577 T C 0.303 175.043 174.700 0.067 0.000 1.024 577 T CA -0.425 61.708 62.100 0.055 0.000 1.029 577 T CB 1.258 70.143 68.868 0.029 0.000 1.094 577 T HN 0.382 nan 8.240 nan 0.000 0.515 578 R N 1.002 121.536 120.500 0.057 0.000 2.599 578 R HA 0.630 4.997 4.340 0.045 0.000 0.295 578 R C -0.707 175.623 176.300 0.051 0.000 0.963 578 R CA -0.788 55.350 56.100 0.063 0.000 0.883 578 R CB 1.818 32.154 30.300 0.059 0.000 1.171 578 R HN 0.436 nan 8.270 nan 0.000 0.450 579 K N 2.141 122.576 120.400 0.057 0.000 2.443 579 K HA 0.482 4.829 4.320 0.045 0.000 0.251 579 K C -2.699 173.939 176.600 0.064 0.000 0.972 579 K CA -2.236 54.083 56.287 0.053 0.000 0.833 579 K CB 2.253 34.783 32.500 0.049 0.000 1.317 579 K HN 0.249 nan 8.250 nan 0.000 0.441 580 P HA -0.078 nan 4.420 nan 0.000 0.270 580 P C 0.828 178.178 177.300 0.084 0.000 1.223 580 P CA -0.370 62.766 63.100 0.061 0.000 0.785 580 P CB 0.483 32.215 31.700 0.053 0.000 0.923 581 V N -0.484 119.467 119.914 0.061 0.000 3.078 581 V HA -0.156 3.991 4.120 0.045 0.000 0.265 581 V C 1.415 177.671 176.094 0.269 0.000 1.122 581 V CA 2.207 64.560 62.300 0.088 0.000 1.141 581 V CB -2.113 29.645 31.823 -0.109 0.000 0.735 581 V HN 0.635 nan 8.190 nan 0.000 0.498 582 T N -2.298 112.408 114.554 0.252 0.000 3.072 582 T HA 0.038 4.415 4.350 0.045 0.000 0.266 582 T C 1.158 175.985 174.700 0.212 0.000 1.127 582 T CA 1.079 63.393 62.100 0.356 0.000 1.107 582 T CB -0.267 68.750 68.868 0.250 0.000 0.910 582 T HN 0.485 nan 8.240 nan 0.000 0.513 583 E N 0.600 120.895 120.200 0.158 0.000 2.411 583 E HA 0.602 4.979 4.350 0.045 0.000 0.204 583 E C 1.559 178.229 176.600 0.115 0.000 1.059 583 E CA -0.106 56.359 56.400 0.108 0.000 1.112 583 E CB -0.266 29.480 29.700 0.077 0.000 1.168 583 E HN 0.547 nan 8.360 nan 0.000 0.445 584 A N 0.078 122.987 122.820 0.148 0.000 1.969 584 A HA -0.220 4.127 4.320 0.045 0.000 0.218 584 A C 2.037 179.749 177.584 0.214 0.000 1.169 584 A CA 1.222 53.358 52.037 0.165 0.000 0.635 584 A CB -0.140 18.955 19.000 0.158 0.000 0.810 584 A HN 0.225 nan 8.150 nan 0.000 0.445 585 Q N 0.666 120.552 119.800 0.144 0.000 2.291 585 Q HA -0.095 4.272 4.340 0.045 0.000 0.206 585 Q C 1.764 177.887 176.000 0.205 0.000 0.976 585 Q CA 1.823 57.727 55.803 0.168 0.000 0.875 585 Q CB -0.299 28.474 28.738 0.058 0.000 0.927 585 Q HN 0.721 nan 8.270 nan 0.000 0.450 586 S N -3.018 112.739 115.700 0.094 0.000 2.578 586 S HA 0.215 4.712 4.470 0.045 0.000 0.231 586 S C 0.318 174.859 174.600 -0.100 0.000 0.994 586 S CA -0.203 57.990 58.200 -0.012 0.000 0.956 586 S CB 0.139 63.336 63.200 -0.005 0.000 0.870 586 S HN 0.280 nan 8.310 nan 0.000 0.494 587 c N 4.134 122.691 118.600 -0.071 0.000 3.482 587 c HA 0.493 5.090 4.570 0.045 0.000 0.208 587 c C -0.480 173.582 174.090 -0.047 0.000 1.306 587 c CA -0.478 55.794 56.329 -0.095 0.000 1.254 587 c CB -1.119 41.393 42.510 0.003 0.000 1.832 587 c HN 0.755 nan 8.230 nan 0.000 0.554 588 H N 0.541 119.597 119.070 -0.023 0.000 2.907 588 H HA 0.484 5.073 4.556 0.055 0.000 0.361 588 H C 0.078 175.367 175.328 -0.065 0.000 1.194 588 H CA -0.866 55.171 56.048 -0.018 0.000 1.152 588 H CB 0.943 30.696 29.762 -0.014 0.000 1.867 588 H HN 0.270 nan 8.280 nan 0.000 0.561 589 L N -0.110 121.171 121.223 0.096 0.000 2.202 589 L HA 0.359 4.726 4.340 0.045 0.000 0.205 589 L C 0.922 177.816 176.870 0.040 0.000 1.083 589 L CA 1.051 55.876 54.840 -0.024 0.000 0.790 589 L CB -0.017 42.042 42.059 0.001 0.000 0.942 589 L HN 0.803 nan 8.230 nan 0.000 0.452 590 A N -0.812 122.091 122.820 0.139 0.000 2.490 590 A HA 0.469 4.816 4.320 0.045 0.000 0.292 590 A C -1.659 175.884 177.584 -0.068 0.000 1.047 590 A CA -0.380 51.702 52.037 0.075 0.000 0.632 590 A CB 1.107 20.088 19.000 -0.031 0.000 1.323 590 A HN -0.224 nan 8.150 nan 0.000 0.448 591 V N 0.602 120.409 119.914 -0.179 0.000 2.398 591 V HA 0.791 4.938 4.120 0.045 0.000 0.286 591 V C 0.281 176.138 176.094 -0.395 0.000 1.026 591 V CA 0.288 62.402 62.300 -0.309 0.000 0.868 591 V CB 0.802 32.450 31.823 -0.292 0.000 0.982 591 V HN 2.172 nan 8.190 nan 0.000 0.443 592 A N 8.222 130.684 122.820 -0.596 0.000 2.312 592 A HA 0.938 5.284 4.320 0.045 0.000 0.326 592 A C -2.726 174.434 177.584 -0.707 0.000 1.172 592 A CA -1.954 49.588 52.037 -0.825 0.000 0.821 592 A CB 1.013 19.224 19.000 -1.315 0.000 1.166 592 A HN 0.767 nan 8.150 nan 0.000 0.493 593 P HA 0.113 nan 4.420 nan 0.000 0.271 593 P C -0.500 176.821 177.300 0.036 0.000 1.216 593 P CA -0.364 62.580 63.100 -0.259 0.000 0.776 593 P CB 0.393 31.940 31.700 -0.256 0.000 0.881 594 N N 1.277 120.102 118.700 0.209 0.000 2.374 594 N HA -0.018 4.749 4.740 0.045 0.000 0.241 594 N C 0.405 176.299 175.510 0.639 0.000 1.262 594 N CA 0.298 53.635 53.050 0.479 0.000 0.880 594 N CB -0.249 38.442 38.487 0.340 0.000 1.105 594 N HN 0.474 nan 8.380 nan 0.000 0.438 595 H N -0.199 119.130 119.070 0.430 0.000 2.871 595 H HA 0.330 4.912 4.556 0.044 0.000 0.355 595 H C -0.117 175.387 175.328 0.292 0.000 1.092 595 H CA -0.254 56.005 56.048 0.352 0.000 1.420 595 H CB 0.608 30.545 29.762 0.292 0.000 1.400 595 H HN 0.546 nan 8.280 nan 0.000 0.604 596 A N 2.446 125.464 122.820 0.330 0.000 2.572 596 A HA 0.403 4.750 4.320 0.045 0.000 0.295 596 A C -0.850 176.832 177.584 0.164 0.000 1.072 596 A CA -0.721 51.423 52.037 0.179 0.000 0.691 596 A CB 1.246 20.179 19.000 -0.111 0.000 1.291 596 A HN 0.442 nan 8.150 nan 0.000 0.404 597 V N 1.770 121.797 119.914 0.188 0.000 2.508 597 V HA 0.428 4.575 4.120 0.045 0.000 0.281 597 V C 0.500 176.626 176.094 0.053 0.000 1.041 597 V CA 0.129 62.540 62.300 0.185 0.000 1.016 597 V CB 0.751 32.783 31.823 0.348 0.000 0.984 597 V HN 1.138 nan 8.190 nan 0.000 0.478 598 V N 2.746 122.650 119.914 -0.017 0.000 2.919 598 V HA 1.072 5.219 4.120 0.045 0.000 0.316 598 V C -0.214 175.833 176.094 -0.078 0.000 1.077 598 V CA -0.162 62.112 62.300 -0.042 0.000 0.977 598 V CB 2.067 33.861 31.823 -0.048 0.000 1.039 598 V HN 1.031 nan 8.190 nan 0.000 0.441 599 S N 2.152 117.821 115.700 -0.052 0.000 2.643 599 S HA 0.613 5.110 4.470 0.045 0.000 0.270 599 S C -0.664 173.912 174.600 -0.041 0.000 1.166 599 S CA -1.170 56.994 58.200 -0.060 0.000 0.815 599 S CB 1.548 64.733 63.200 -0.026 0.000 1.139 599 S HN 1.005 nan 8.310 nan 0.000 0.472 600 R N 1.029 121.505 120.500 -0.039 0.000 2.537 600 R HA 0.242 4.608 4.340 0.045 0.000 0.280 600 R C 1.739 178.037 176.300 -0.003 0.000 1.058 600 R CA 0.598 56.682 56.100 -0.026 0.000 1.057 600 R CB 0.566 30.849 30.300 -0.028 0.000 0.973 600 R HN 0.892 nan 8.270 nan 0.000 0.438 601 S N 1.714 117.415 115.700 0.001 0.000 2.399 601 S HA -0.178 4.319 4.470 0.045 0.000 0.231 601 S C 1.234 175.848 174.600 0.023 0.000 1.022 601 S CA 1.442 59.653 58.200 0.018 0.000 0.983 601 S CB -0.149 63.064 63.200 0.022 0.000 0.803 601 S HN 0.804 nan 8.310 nan 0.000 0.480 602 D N 1.114 121.523 120.400 0.016 0.000 2.350 602 D HA -0.111 4.556 4.640 0.045 0.000 0.216 602 D C 1.615 177.934 176.300 0.032 0.000 0.968 602 D CA 0.524 54.535 54.000 0.019 0.000 0.894 602 D CB -0.296 40.508 40.800 0.008 0.000 0.909 602 D HN 0.341 nan 8.370 nan 0.000 0.520 603 R N -0.054 120.470 120.500 0.039 0.000 2.397 603 R HA 0.371 4.738 4.340 0.045 0.000 0.241 603 R C 1.934 178.292 176.300 0.096 0.000 0.914 603 R CA 0.518 56.662 56.100 0.073 0.000 1.071 603 R CB 0.020 30.355 30.300 0.060 0.000 1.116 603 R HN 0.208 nan 8.270 nan 0.000 0.524 604 A N 1.576 124.439 122.820 0.071 0.000 1.892 604 A HA -0.171 4.176 4.320 0.045 0.000 0.218 604 A C 2.310 179.955 177.584 0.101 0.000 1.188 604 A CA 2.078 54.160 52.037 0.076 0.000 0.631 604 A CB -0.444 18.590 19.000 0.058 0.000 0.822 604 A HN 0.293 nan 8.150 nan 0.000 0.447 605 A N -1.732 121.151 122.820 0.106 0.000 1.933 605 A HA -0.200 4.147 4.320 0.045 0.000 0.218 605 A C 2.120 179.808 177.584 0.172 0.000 1.175 605 A CA 1.711 53.818 52.037 0.118 0.000 0.628 605 A CB -0.909 18.149 19.000 0.096 0.000 0.814 605 A HN 0.797 nan 8.150 nan 0.000 0.444 606 H N -0.740 118.370 119.070 0.066 0.000 2.395 606 H HA -0.051 4.532 4.556 0.045 0.000 0.299 606 H C 2.000 177.390 175.328 0.103 0.000 1.070 606 H CA 1.452 57.546 56.048 0.076 0.000 1.356 606 H CB 0.254 30.055 29.762 0.066 0.000 1.401 606 H HN 0.256 nan 8.280 nan 0.000 0.524 607 V N 1.180 121.156 119.914 0.103 0.000 2.343 607 V HA -0.231 3.916 4.120 0.045 0.000 0.247 607 V C 2.405 178.576 176.094 0.129 0.000 1.051 607 V CA 2.166 64.518 62.300 0.088 0.000 1.036 607 V CB -0.522 31.375 31.823 0.122 0.000 0.654 607 V HN 0.486 nan 8.190 nan 0.000 0.451 608 E N 0.023 120.300 120.200 0.129 0.000 2.051 608 E HA -0.323 4.054 4.350 0.045 0.000 0.192 608 E C 2.317 178.991 176.600 0.124 0.000 0.991 608 E CA 1.800 58.281 56.400 0.134 0.000 0.799 608 E CB -0.179 29.589 29.700 0.113 0.000 0.748 608 E HN 0.705 nan 8.360 nan 0.000 0.449 609 Q N 0.286 120.149 119.800 0.105 0.000 2.045 609 Q HA -0.187 4.180 4.340 0.045 0.000 0.206 609 Q C 2.212 178.272 176.000 0.101 0.000 0.991 609 Q CA 2.263 58.125 55.803 0.098 0.000 0.851 609 Q CB -0.042 28.760 28.738 0.108 0.000 0.911 609 Q HN 0.265 nan 8.270 nan 0.000 0.418 610 V N 0.688 120.635 119.914 0.056 0.000 2.358 610 V HA -0.239 3.907 4.120 0.045 0.000 0.246 610 V C 2.344 178.552 176.094 0.191 0.000 1.047 610 V CA 1.203 63.556 62.300 0.089 0.000 1.035 610 V CB -0.499 31.306 31.823 -0.030 0.000 0.658 610 V HN 0.336 nan 8.190 nan 0.000 0.452 611 L N -0.663 120.686 121.223 0.209 0.000 2.046 611 L HA -0.125 4.242 4.340 0.045 0.000 0.208 611 L C 2.241 179.225 176.870 0.189 0.000 1.077 611 L CA 1.705 56.699 54.840 0.256 0.000 0.747 611 L CB -0.920 41.325 42.059 0.309 0.000 0.896 611 L HN 0.235 nan 8.230 nan 0.000 0.432 612 L N -1.579 119.742 121.223 0.165 0.000 2.042 612 L HA -0.290 4.077 4.340 0.045 0.000 0.210 612 L C 2.624 179.575 176.870 0.135 0.000 1.076 612 L CA 1.473 56.392 54.840 0.131 0.000 0.749 612 L CB -0.676 41.452 42.059 0.115 0.000 0.893 612 L HN 0.380 nan 8.230 nan 0.000 0.432 613 H N -0.410 118.698 119.070 0.063 0.000 2.357 613 H HA -0.128 4.455 4.556 0.045 0.000 0.301 613 H C 2.325 177.678 175.328 0.042 0.000 1.082 613 H CA 1.369 57.440 56.048 0.039 0.000 1.342 613 H CB 0.124 29.912 29.762 0.043 0.000 1.389 613 H HN 0.158 nan 8.280 nan 0.000 0.511 614 Q N 0.324 120.144 119.800 0.034 0.000 2.135 614 Q HA -0.201 4.166 4.340 0.045 0.000 0.204 614 Q C 2.306 178.286 176.000 -0.034 0.000 0.981 614 Q CA 1.927 57.782 55.803 0.088 0.000 0.856 614 Q CB -0.328 28.664 28.738 0.424 0.000 0.902 614 Q HN 0.873 nan 8.270 nan 0.000 0.425 615 Q N -0.905 118.863 119.800 -0.053 0.000 2.311 615 Q HA 0.100 4.466 4.340 0.045 0.000 0.203 615 Q C 1.789 177.702 176.000 -0.145 0.000 0.954 615 Q CA 1.030 56.758 55.803 -0.125 0.000 0.885 615 Q CB -0.138 28.587 28.738 -0.021 0.000 0.963 615 Q HN 0.204 nan 8.270 nan 0.000 0.471 616 A N 1.302 124.035 122.820 -0.146 0.000 2.015 616 A HA -0.014 4.333 4.320 0.045 0.000 0.219 616 A C 2.020 179.442 177.584 -0.271 0.000 1.163 616 A CA 0.920 52.866 52.037 -0.152 0.000 0.646 616 A CB -0.351 18.597 19.000 -0.088 0.000 0.806 616 A HN 0.413 nan 8.150 nan 0.000 0.448 617 L N -2.986 117.963 121.223 -0.456 0.000 2.168 617 L HA 0.109 4.476 4.340 0.045 0.000 0.203 617 L C 1.633 178.024 176.870 -0.799 0.000 1.078 617 L CA 0.851 55.243 54.840 -0.746 0.000 0.780 617 L CB -0.200 41.130 42.059 -1.215 0.000 0.939 617 L HN 0.371 nan 8.230 nan 0.000 0.451 618 F N -0.359 119.461 119.950 -0.217 0.000 2.706 618 F HA 0.331 4.885 4.527 0.044 0.000 0.308 618 F C 1.674 177.177 175.800 -0.495 0.000 1.095 618 F CA -0.665 57.149 58.000 -0.309 0.000 1.244 618 F CB -0.638 38.200 39.000 -0.269 0.000 1.063 618 F HN -0.123 nan 8.300 nan 0.000 0.582 619 G N 0.345 108.954 108.800 -0.319 0.000 2.590 619 G HA2 -0.019 3.968 3.960 0.045 0.000 0.276 619 G HA3 -0.019 3.968 3.960 0.045 0.000 0.276 619 G C 1.180 176.001 174.900 -0.133 0.000 1.337 619 G CA -0.158 44.753 45.100 -0.316 0.000 1.030 619 G HN 0.202 nan 8.290 nan 0.000 0.534 620 K N -0.832 119.596 120.400 0.047 0.000 2.074 620 K HA -0.119 4.228 4.320 0.045 0.000 0.209 620 K C 1.268 177.853 176.600 -0.024 0.000 1.048 620 K CA 1.848 58.154 56.287 0.032 0.000 0.926 620 K CB -0.163 32.372 32.500 0.058 0.000 0.713 620 K HN 0.505 nan 8.250 nan 0.000 0.444 621 N N 0.029 118.710 118.700 -0.032 0.000 2.598 621 N HA 0.174 4.940 4.740 0.045 0.000 0.309 621 N C -1.002 174.469 175.510 -0.065 0.000 1.645 621 N CA -0.535 52.489 53.050 -0.043 0.000 0.936 621 N CB 1.356 39.824 38.487 -0.031 0.000 1.323 621 N HN 0.200 nan 8.380 nan 0.000 0.497 622 G N 0.238 108.981 108.800 -0.094 0.000 2.476 622 G HA2 0.077 4.064 3.960 0.045 0.000 0.286 622 G HA3 0.077 4.064 3.960 0.045 0.000 0.286 622 G C 0.908 175.727 174.900 -0.136 0.000 1.177 622 G CA -0.251 44.765 45.100 -0.139 0.000 0.870 622 G HN 0.053 nan 8.290 nan 0.000 0.528 623 K N 0.418 120.719 120.400 -0.165 0.000 2.107 623 K HA -0.130 4.216 4.320 0.045 0.000 0.211 623 K C 1.370 177.902 176.600 -0.113 0.000 1.049 623 K CA 1.839 58.044 56.287 -0.136 0.000 0.927 623 K CB 0.096 32.496 32.500 -0.167 0.000 0.714 623 K HN 0.460 nan 8.250 nan 0.000 0.452 624 N N -1.391 117.220 118.700 -0.149 0.000 2.238 624 N HA 0.031 4.798 4.740 0.045 0.000 0.235 624 N C 0.774 176.314 175.510 0.050 0.000 1.209 624 N CA 0.108 53.140 53.050 -0.030 0.000 0.879 624 N CB -0.001 38.494 38.487 0.014 0.000 1.136 624 N HN 0.201 nan 8.380 nan 0.000 0.517 625 c N 1.638 120.226 118.600 -0.020 0.000 2.508 625 c HA 0.129 4.726 4.570 0.045 0.000 0.280 625 c C -0.510 173.555 174.090 -0.043 0.000 1.262 625 c CA 1.060 57.371 56.329 -0.031 0.000 1.706 625 c CB -0.892 41.552 42.510 -0.109 0.000 2.078 625 c HN 0.177 nan 8.230 nan 0.000 0.480 626 P HA -0.056 nan 4.420 nan 0.000 0.215 626 P C 1.048 178.345 177.300 -0.005 0.000 1.157 626 P CA 1.872 64.952 63.100 -0.033 0.000 0.863 626 P CB -0.214 31.470 31.700 -0.027 0.000 0.787 627 D N -0.700 119.708 120.400 0.013 0.000 2.097 627 D HA -0.103 4.564 4.640 0.045 0.000 0.197 627 D C 1.717 178.054 176.300 0.062 0.000 0.984 627 D CA 1.351 55.370 54.000 0.031 0.000 0.826 627 D CB -0.077 40.739 40.800 0.026 0.000 0.973 627 D HN 0.298 nan 8.370 nan 0.000 0.460 628 K N -1.472 118.994 120.400 0.110 0.000 2.313 628 K HA 0.165 4.512 4.320 0.045 0.000 0.215 628 K C 0.181 176.915 176.600 0.223 0.000 1.109 628 K CA -0.114 56.271 56.287 0.163 0.000 0.895 628 K CB 1.099 33.726 32.500 0.211 0.000 1.234 628 K HN 0.010 nan 8.250 nan 0.000 0.463 629 F N 0.813 120.812 119.950 0.081 0.000 2.596 629 F HA 0.353 4.907 4.527 0.045 0.000 0.311 629 F C -1.743 174.040 175.800 -0.027 0.000 1.116 629 F CA -1.151 56.813 58.000 -0.060 0.000 0.957 629 F CB 1.584 40.404 39.000 -0.300 0.000 1.250 629 F HN -0.021 nan 8.300 nan 0.000 0.444 630 c N 7.270 125.266 118.600 -1.006 0.000 2.271 630 c HA 0.348 4.945 4.570 0.045 0.000 0.323 630 c C 1.668 174.941 174.090 -1.361 0.000 1.245 630 c CA -0.725 55.090 56.329 -0.858 0.000 1.548 630 c CB 0.368 42.605 42.510 -0.455 0.000 2.214 630 c HN 1.047 nan 8.230 nan 0.000 0.477 631 L N 1.652 122.123 121.223 -1.254 0.000 2.079 631 L HA -0.079 4.288 4.340 0.045 0.000 0.210 631 L C 1.089 177.472 176.870 -0.810 0.000 1.081 631 L CA 1.922 56.029 54.840 -1.221 0.000 0.752 631 L CB -0.096 41.049 42.059 -1.524 0.000 0.896 631 L HN 0.679 nan 8.230 nan 0.000 0.433 632 F N -0.405 119.304 119.950 -0.401 0.000 2.668 632 F HA 0.253 4.808 4.527 0.046 0.000 0.297 632 F C 0.370 176.074 175.800 -0.160 0.000 1.124 632 F CA -0.363 57.494 58.000 -0.237 0.000 1.353 632 F CB -0.325 38.535 39.000 -0.233 0.000 0.992 632 F HN -0.178 nan 8.300 nan 0.000 0.524 633 K N -0.029 120.316 120.400 -0.092 0.000 2.328 633 K HA 0.673 5.020 4.320 0.045 0.000 0.246 633 K C 0.266 176.845 176.600 -0.035 0.000 0.955 633 K CA -0.500 55.754 56.287 -0.057 0.000 0.817 633 K CB 1.888 34.324 32.500 -0.106 0.000 1.208 633 K HN -0.088 nan 8.250 nan 0.000 0.432 634 S N 0.205 115.918 115.700 0.020 0.000 2.663 634 S HA 0.047 4.544 4.470 0.045 0.000 0.215 634 S C -1.066 173.572 174.600 0.065 0.000 0.758 634 S CA -0.546 57.686 58.200 0.053 0.000 0.967 634 S CB -0.996 62.260 63.200 0.092 0.000 1.586 634 S HN 0.704 nan 8.310 nan 0.000 0.506 635 E N 0.081 120.307 120.200 0.044 0.000 2.228 635 E HA -0.286 4.091 4.350 0.045 0.000 0.213 635 E C 0.300 176.944 176.600 0.075 0.000 1.282 635 E CA 0.640 57.069 56.400 0.049 0.000 0.707 635 E CB -2.891 26.838 29.700 0.049 0.000 1.150 635 E HN 0.803 nan 8.360 nan 0.000 0.362 636 T N -1.418 113.180 114.554 0.074 0.000 6.386 636 T HA -0.273 4.104 4.350 0.045 0.000 0.278 636 T C 0.805 175.596 174.700 0.151 0.000 2.163 636 T CA 2.087 64.246 62.100 0.098 0.000 3.541 636 T CB -0.686 68.234 68.868 0.088 0.000 1.383 636 T HN 0.590 nan 8.240 nan 0.000 1.186 637 K N 0.582 121.070 120.400 0.147 0.000 2.393 637 K HA 0.249 4.596 4.320 0.045 0.000 0.193 637 K C 0.714 177.424 176.600 0.183 0.000 1.026 637 K CA 0.471 56.863 56.287 0.175 0.000 1.064 637 K CB 0.017 32.611 32.500 0.156 0.000 0.833 637 K HN 0.639 nan 8.250 nan 0.000 0.521 638 N N 1.690 120.490 118.700 0.167 0.000 2.714 638 N HA -0.176 4.591 4.740 0.045 0.000 0.253 638 N C -1.199 174.432 175.510 0.202 0.000 1.024 638 N CA -0.009 53.154 53.050 0.187 0.000 0.726 638 N CB -1.203 37.413 38.487 0.215 0.000 0.908 638 N HN 0.191 nan 8.380 nan 0.000 0.542 639 L N 0.985 122.317 121.223 0.181 0.000 2.281 639 L HA 0.305 4.672 4.340 0.045 0.000 0.285 639 L C 1.601 178.568 176.870 0.162 0.000 1.074 639 L CA -0.456 54.485 54.840 0.169 0.000 0.817 639 L CB 0.741 42.889 42.059 0.149 0.000 1.168 639 L HN 0.358 nan 8.230 nan 0.000 0.434 640 L N 1.570 122.859 121.223 0.111 0.000 3.417 640 L HA -0.338 4.029 4.340 0.045 0.000 0.368 640 L C -0.346 176.295 176.870 -0.381 0.000 0.810 640 L CA 1.495 56.289 54.840 -0.076 0.000 3.108 640 L CB -1.099 40.900 42.059 -0.099 0.000 0.687 640 L HN 0.415 nan 8.230 nan 0.000 0.756 641 F N -0.621 119.468 119.950 0.233 0.000 2.613 641 F HA 0.466 5.019 4.527 0.044 0.000 0.314 641 F C 0.530 176.418 175.800 0.147 0.000 1.075 641 F CA -0.996 57.134 58.000 0.217 0.000 0.945 641 F CB 0.770 39.922 39.000 0.254 0.000 1.310 641 F HN -0.161 nan 8.300 nan 0.000 0.467 642 N N 1.240 120.095 118.700 0.259 0.000 2.492 642 N HA 0.005 4.772 4.740 0.045 0.000 0.262 642 N C 0.296 175.852 175.510 0.076 0.000 1.202 642 N CA 0.245 53.358 53.050 0.106 0.000 0.926 642 N CB 0.879 39.331 38.487 -0.059 0.000 1.078 642 N HN 0.612 nan 8.380 nan 0.000 0.454 643 D N 0.553 120.992 120.400 0.065 0.000 2.218 643 D HA -0.147 4.520 4.640 0.045 0.000 0.204 643 D C 1.123 177.412 176.300 -0.018 0.000 0.976 643 D CA 1.091 55.119 54.000 0.047 0.000 0.853 643 D CB -0.070 40.754 40.800 0.041 0.000 0.939 643 D HN 0.608 nan 8.370 nan 0.000 0.481 644 N N -0.233 118.422 118.700 -0.075 0.000 2.370 644 N HA -0.057 4.710 4.740 0.045 0.000 0.198 644 N C -0.428 174.981 175.510 -0.168 0.000 1.156 644 N CA 0.094 53.076 53.050 -0.113 0.000 0.839 644 N CB -0.523 37.882 38.487 -0.136 0.000 0.989 644 N HN -0.207 nan 8.380 nan 0.000 0.468 645 T N 0.780 115.193 114.554 -0.235 0.000 2.834 645 T HA 0.003 4.379 4.350 0.045 0.000 0.298 645 T C 0.934 175.352 174.700 -0.469 0.000 0.966 645 T CA -0.222 61.613 62.100 -0.440 0.000 1.141 645 T CB 1.667 70.054 68.868 -0.803 0.000 0.905 645 T HN 0.292 nan 8.240 nan 0.000 0.535 646 E N 1.199 121.200 120.200 -0.331 0.000 2.086 646 E HA 0.013 4.390 4.350 0.045 0.000 0.190 646 E C 0.769 177.247 176.600 -0.203 0.000 0.975 646 E CA 0.555 56.836 56.400 -0.199 0.000 0.813 646 E CB 0.324 29.952 29.700 -0.120 0.000 0.768 646 E HN 0.867 nan 8.360 nan 0.000 0.457 647 c N -1.993 116.431 118.600 -0.294 0.000 3.295 647 c HA 0.585 5.181 4.570 0.045 0.000 0.341 647 c C -1.025 172.926 174.090 -0.231 0.000 1.418 647 c CA -1.406 54.813 56.329 -0.184 0.000 1.240 647 c CB 0.191 42.681 42.510 -0.034 0.000 1.562 647 c HN 0.114 nan 8.230 nan 0.000 0.457 648 L N 2.174 123.356 121.223 -0.068 0.000 2.289 648 L HA 0.685 5.052 4.340 0.045 0.000 0.285 648 L C 0.638 177.529 176.870 0.036 0.000 1.049 648 L CA -0.066 54.777 54.840 0.005 0.000 0.804 648 L CB 1.267 43.385 42.059 0.099 0.000 1.195 648 L HN 1.031 nan 8.230 nan 0.000 0.428 649 A N 3.910 126.756 122.820 0.044 0.000 2.340 649 A HA 0.605 4.952 4.320 0.045 0.000 0.331 649 A C -0.477 177.145 177.584 0.063 0.000 1.140 649 A CA -0.789 51.274 52.037 0.043 0.000 0.801 649 A CB 0.940 19.958 19.000 0.029 0.000 1.234 649 A HN 0.695 nan 8.150 nan 0.000 0.469 650 K N 0.988 121.420 120.400 0.054 0.000 2.258 650 K HA 0.293 4.640 4.320 0.045 0.000 0.264 650 K C 0.420 177.058 176.600 0.064 0.000 1.007 650 K CA -0.246 56.076 56.287 0.059 0.000 0.941 650 K CB 0.670 33.200 32.500 0.049 0.000 0.966 650 K HN 0.624 nan 8.250 nan 0.000 0.480 651 L N 0.964 122.231 121.223 0.073 0.000 2.130 651 L HA 0.099 4.465 4.340 0.045 0.000 0.200 651 L C 0.771 177.689 176.870 0.081 0.000 1.075 651 L CA 0.600 55.499 54.840 0.098 0.000 0.768 651 L CB -0.338 41.787 42.059 0.109 0.000 0.933 651 L HN 1.008 nan 8.230 nan 0.000 0.451 652 G N -0.504 108.334 108.800 0.064 0.000 3.399 652 G HA2 0.122 4.109 3.960 0.045 0.000 0.685 652 G HA3 0.122 4.109 3.960 0.045 0.000 0.685 652 G C 0.611 175.544 174.900 0.056 0.000 0.952 652 G CA -0.114 45.016 45.100 0.049 0.000 0.793 652 G HN 0.779 nan 8.290 nan 0.000 0.492 653 G N 2.320 111.148 108.800 0.047 0.000 2.157 653 G HA2 -0.134 3.853 3.960 0.045 0.000 0.248 653 G HA3 -0.134 3.853 3.960 0.045 0.000 0.248 653 G C 0.767 175.700 174.900 0.055 0.000 0.979 653 G CA 0.574 45.702 45.100 0.047 0.000 0.650 653 G HN 2.061 nan 8.290 nan 0.000 0.529 654 R N -0.763 119.772 120.500 0.059 0.000 2.955 654 R HA -0.161 4.206 4.340 0.045 0.000 0.239 654 R C -1.944 174.398 176.300 0.069 0.000 0.848 654 R CA 1.253 57.389 56.100 0.061 0.000 0.586 654 R CB -1.498 28.832 30.300 0.050 0.000 1.098 654 R HN 0.568 nan 8.270 nan 0.000 0.499 655 P HA 0.034 nan 4.420 nan 0.000 0.271 655 P C 0.510 177.874 177.300 0.106 0.000 1.218 655 P CA -0.073 63.091 63.100 0.106 0.000 0.780 655 P CB 0.639 32.443 31.700 0.174 0.000 0.901 656 T N -0.518 114.083 114.554 0.080 0.000 2.732 656 T HA 0.091 4.468 4.350 0.045 0.000 0.287 656 T C 1.309 176.084 174.700 0.125 0.000 0.993 656 T CA -0.139 62.012 62.100 0.086 0.000 0.966 656 T CB -0.065 68.810 68.868 0.012 0.000 1.047 656 T HN 0.520 nan 8.240 nan 0.000 0.527 657 Y N -0.457 119.899 120.300 0.093 0.000 2.293 657 Y HA 0.103 4.679 4.550 0.044 0.000 0.291 657 Y C 2.207 178.212 175.900 0.175 0.000 1.137 657 Y CA 1.178 59.363 58.100 0.141 0.000 1.202 657 Y CB -0.734 37.775 38.460 0.081 0.000 0.990 657 Y HN 0.719 nan 8.280 nan 0.000 0.537 658 E N 0.786 120.562 120.200 -0.707 0.000 2.072 658 E HA -0.164 4.213 4.350 0.045 0.000 0.191 658 E C 1.977 178.500 176.600 -0.128 0.000 0.985 658 E CA 1.368 57.482 56.400 -0.477 0.000 0.801 658 E CB -0.095 29.281 29.700 -0.540 0.000 0.750 658 E HN 0.695 nan 8.360 nan 0.000 0.452 659 E N 0.009 120.169 120.200 -0.067 0.000 2.110 659 E HA -0.211 4.166 4.350 0.045 0.000 0.193 659 E C 1.826 178.461 176.600 0.058 0.000 0.988 659 E CA 0.920 57.324 56.400 0.006 0.000 0.804 659 E CB -0.142 29.576 29.700 0.029 0.000 0.745 659 E HN 0.288 nan 8.360 nan 0.000 0.458 660 Y N 1.304 121.626 120.300 0.037 0.000 2.163 660 Y HA -0.157 4.421 4.550 0.046 0.000 0.288 660 Y C 1.896 177.861 175.900 0.109 0.000 1.136 660 Y CA 1.346 59.496 58.100 0.083 0.000 1.147 660 Y CB -0.086 38.446 38.460 0.121 0.000 0.987 660 Y HN -0.069 nan 8.280 nan 0.000 0.509 661 L N -0.257 121.031 121.223 0.109 0.000 2.109 661 L HA 0.101 4.468 4.340 0.045 0.000 0.207 661 L C 1.144 178.052 176.870 0.064 0.000 1.086 661 L CA 0.730 55.655 54.840 0.141 0.000 0.760 661 L CB -1.105 41.163 42.059 0.348 0.000 0.910 661 L HN 0.476 nan 8.230 nan 0.000 0.437 662 G N -0.855 107.960 108.800 0.025 0.000 2.692 662 G HA2 -0.217 3.770 3.960 0.045 0.000 0.686 662 G HA3 -0.217 3.770 3.960 0.045 0.000 0.686 662 G C 0.444 175.365 174.900 0.034 0.000 1.243 662 G CA -0.268 44.836 45.100 0.006 0.000 0.782 662 G HN 0.082 nan 8.290 nan 0.000 0.625 663 T N 0.136 114.696 114.554 0.010 0.000 2.720 663 T HA -0.084 4.293 4.350 0.045 0.000 0.268 663 T C 1.871 176.585 174.700 0.024 0.000 1.037 663 T CA 2.054 64.160 62.100 0.010 0.000 1.144 663 T CB -0.186 68.682 68.868 -0.001 0.000 0.864 663 T HN 0.671 nan 8.240 nan 0.000 0.444 664 E N -0.021 120.198 120.200 0.031 0.000 2.038 664 E HA -0.170 4.207 4.350 0.045 0.000 0.195 664 E C 2.034 178.689 176.600 0.091 0.000 1.000 664 E CA 1.345 57.770 56.400 0.042 0.000 0.803 664 E CB -0.254 29.463 29.700 0.028 0.000 0.750 664 E HN 0.535 nan 8.360 nan 0.000 0.448 665 Y N 1.032 121.308 120.300 -0.042 0.000 2.220 665 Y HA -0.158 4.420 4.550 0.047 0.000 0.291 665 Y C 2.136 178.017 175.900 -0.032 0.000 1.129 665 Y CA 0.662 58.736 58.100 -0.044 0.000 1.161 665 Y CB -0.394 38.038 38.460 -0.046 0.000 0.997 665 Y HN -0.188 nan 8.280 nan 0.000 0.522 666 V N 0.201 120.073 119.914 -0.070 0.000 2.392 666 V HA -0.338 3.809 4.120 0.045 0.000 0.249 666 V C 2.534 178.563 176.094 -0.109 0.000 1.059 666 V CA 2.547 64.790 62.300 -0.096 0.000 1.051 666 V CB -1.393 30.465 31.823 0.057 0.000 0.658 666 V HN 0.679 nan 8.190 nan 0.000 0.455 667 T N -1.566 112.954 114.554 -0.058 0.000 2.857 667 T HA -0.050 4.327 4.350 0.045 0.000 0.266 667 T C 1.952 176.601 174.700 -0.085 0.000 1.048 667 T CA 1.254 63.326 62.100 -0.046 0.000 1.139 667 T CB -0.364 68.495 68.868 -0.016 0.000 0.874 667 T HN 0.441 nan 8.240 nan 0.000 0.455 668 A N 1.942 124.703 122.820 -0.097 0.000 1.883 668 A HA 0.046 4.392 4.320 0.045 0.000 0.217 668 A C 2.398 179.865 177.584 -0.194 0.000 1.186 668 A CA 1.678 53.654 52.037 -0.101 0.000 0.624 668 A CB -0.931 18.056 19.000 -0.020 0.000 0.822 668 A HN 0.606 nan 8.150 nan 0.000 0.444 669 I N -0.334 120.009 120.570 -0.379 0.000 2.179 669 I HA -0.270 3.927 4.170 0.045 0.000 0.242 669 I C 3.004 178.910 176.117 -0.351 0.000 1.088 669 I CA 1.000 61.998 61.300 -0.503 0.000 1.357 669 I CB -0.472 36.919 38.000 -1.016 0.000 1.051 669 I HN 0.364 nan 8.210 nan 0.000 0.409 670 A N 1.152 123.821 122.820 -0.253 0.000 1.873 670 A HA -0.260 4.087 4.320 0.045 0.000 0.218 670 A C 2.139 179.699 177.584 -0.039 0.000 1.193 670 A CA 2.150 54.150 52.037 -0.063 0.000 0.629 670 A CB -0.846 18.167 19.000 0.022 0.000 0.826 670 A HN 0.445 nan 8.150 nan 0.000 0.447 671 N N -0.499 118.170 118.700 -0.051 0.000 2.166 671 N HA -0.145 4.622 4.740 0.045 0.000 0.186 671 N C 1.637 177.134 175.510 -0.022 0.000 1.019 671 N CA 1.633 54.666 53.050 -0.028 0.000 0.856 671 N CB -0.381 38.087 38.487 -0.031 0.000 0.993 671 N HN 0.439 nan 8.380 nan 0.000 0.426 672 L N 1.860 123.050 121.223 -0.054 0.000 2.156 672 L HA -0.014 4.353 4.340 0.045 0.000 0.208 672 L C 1.671 178.556 176.870 0.026 0.000 1.095 672 L CA 1.570 56.390 54.840 -0.033 0.000 0.770 672 L CB -0.245 41.757 42.059 -0.096 0.000 0.914 672 L HN -0.129 nan 8.230 nan 0.000 0.439 673 K N 0.609 121.011 120.400 0.004 0.000 2.439 673 K HA -0.135 4.211 4.320 0.045 0.000 0.197 673 K C 1.795 178.440 176.600 0.075 0.000 1.041 673 K CA 1.037 57.356 56.287 0.053 0.000 0.970 673 K CB -0.217 32.312 32.500 0.049 0.000 0.773 673 K HN 0.599 nan 8.250 nan 0.000 0.479 674 K N -0.374 120.062 120.400 0.059 0.000 2.366 674 K HA 0.005 4.352 4.320 0.045 0.000 0.198 674 K C 1.870 178.511 176.600 0.070 0.000 1.044 674 K CA 0.783 57.104 56.287 0.057 0.000 0.973 674 K CB -0.150 32.373 32.500 0.039 0.000 0.767 674 K HN -0.096 nan 8.250 nan 0.000 0.475 675 c N 1.092 119.753 118.600 0.101 0.000 2.486 675 c HA 0.091 4.688 4.570 0.045 0.000 0.279 675 c C 1.653 175.833 174.090 0.151 0.000 1.302 675 c CA 0.672 57.079 56.329 0.130 0.000 1.720 675 c CB -0.271 42.372 42.510 0.222 0.000 2.030 675 c HN 0.734 nan 8.230 nan 0.000 0.490 682 E N 1.062 121.243 120.200 -0.032 0.000 3.057 682 E HA -0.171 4.205 4.350 0.045 0.000 0.296 682 E C -0.219 176.370 176.600 -0.018 0.000 0.943 682 E CA 1.012 57.393 56.400 -0.032 0.000 0.965 682 E CB -1.193 28.488 29.700 -0.031 0.000 1.485 682 E HN 0.942 nan 8.360 nan 0.000 0.417 683 A N -1.387 121.422 122.820 -0.018 0.000 2.441 683 A HA 0.252 4.598 4.320 0.045 0.000 0.209 683 A C 1.718 179.293 177.584 -0.016 0.000 1.645 683 A CA 0.322 52.355 52.037 -0.005 0.000 1.362 683 A CB -0.887 18.114 19.000 0.002 0.000 1.035 683 A HN 0.312 nan 8.150 nan 0.000 0.487 684 c N 0.249 118.829 118.600 -0.034 0.000 2.382 684 c HA 0.180 4.776 4.570 0.045 0.000 0.274 684 c C 1.708 175.776 174.090 -0.036 0.000 1.180 684 c CA 1.713 58.017 56.329 -0.042 0.000 1.799 684 c CB -1.357 41.114 42.510 -0.066 0.000 2.094 684 c HN 1.310 nan 8.230 nan 0.000 0.468 685 A N 0.000 122.796 122.820 -0.040 0.000 2.254 685 A HA 0.000 4.347 4.320 0.045 0.000 0.244 685 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 685 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 685 A HN 0.000 nan 8.150 nan 0.000 0.486