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 2dxy_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.642 175.900 -0.430 0.000 1.272 342 Y CA 0.000 57.907 58.100 -0.321 0.000 1.940 342 Y CB 0.000 38.368 38.460 -0.153 0.000 1.050 343 T N 0.402 115.037 114.554 0.135 0.000 3.284 343 T HA 0.150 4.532 4.350 0.053 0.000 0.252 343 T C 0.501 175.269 174.700 0.114 0.000 1.144 343 T CA 0.220 62.451 62.100 0.218 0.000 1.021 343 T CB -0.303 68.721 68.868 0.260 0.000 0.984 343 T HN 0.225 nan 8.240 nan 0.000 0.545 344 R N 0.783 121.295 120.500 0.020 0.000 2.294 344 R HA 0.573 4.945 4.340 0.053 0.000 0.319 344 R C -1.552 174.728 176.300 -0.033 0.000 0.984 344 R CA -0.535 55.552 56.100 -0.022 0.000 0.861 344 R CB 1.119 31.374 30.300 -0.074 0.000 1.104 344 R HN 0.112 nan 8.270 nan 0.000 0.451 345 V N 5.566 125.479 119.914 -0.002 0.000 2.459 345 V HA 0.312 4.463 4.120 0.053 0.000 0.295 345 V C -0.472 175.626 176.094 0.006 0.000 1.029 345 V CA -0.794 61.526 62.300 0.034 0.000 0.874 345 V CB 2.019 33.928 31.823 0.143 0.000 0.985 345 V HN 0.550 nan 8.190 nan 0.000 0.438 346 V N 4.667 124.581 119.914 -0.000 0.000 2.348 346 V HA 0.267 4.419 4.120 0.053 0.000 0.270 346 V C -0.084 176.037 176.094 0.045 0.000 1.037 346 V CA -0.540 61.755 62.300 -0.009 0.000 0.872 346 V CB 1.074 32.866 31.823 -0.051 0.000 1.002 346 V HN 0.844 nan 8.190 nan 0.000 0.464 347 W N 5.000 126.232 121.300 -0.112 0.000 2.313 347 W HA 0.384 5.075 4.660 0.052 0.000 0.328 347 W C -0.243 176.256 176.519 -0.034 0.000 1.197 347 W CA -0.546 56.772 57.345 -0.044 0.000 1.235 347 W CB 1.679 31.121 29.460 -0.030 0.000 1.158 347 W HN 0.581 nan 8.180 nan 0.000 0.578 348 c N 5.652 124.047 118.600 -0.341 0.000 2.273 348 c HA 0.731 5.333 4.570 0.053 0.000 0.328 348 c C 0.273 174.357 174.090 -0.009 0.000 1.275 348 c CA -0.307 55.930 56.329 -0.153 0.000 1.704 348 c CB -0.781 41.590 42.510 -0.231 0.000 2.326 348 c HN 0.579 nan 8.230 nan 0.000 0.517 349 A N 5.154 128.023 122.820 0.082 0.000 2.312 349 A HA 0.701 5.053 4.320 0.053 0.000 0.326 349 A C -0.622 176.974 177.584 0.020 0.000 1.172 349 A CA -0.343 51.766 52.037 0.120 0.000 0.821 349 A CB 0.845 19.929 19.000 0.139 0.000 1.166 349 A HN 0.817 nan 8.150 nan 0.000 0.493 350 V N 2.739 122.660 119.914 0.012 0.000 2.318 350 V HA 0.625 4.777 4.120 0.053 0.000 0.271 350 V C 0.856 176.917 176.094 -0.054 0.000 1.030 350 V CA 0.833 63.104 62.300 -0.049 0.000 0.844 350 V CB -0.278 31.500 31.823 -0.075 0.000 1.015 350 V HN 1.960 nan 8.190 nan 0.000 0.460 351 G N 7.419 116.181 108.800 -0.063 0.000 2.795 351 G HA2 -0.104 3.887 3.960 0.053 0.000 0.664 351 G HA3 -0.104 3.887 3.960 0.053 0.000 0.664 351 G C -1.708 173.177 174.900 -0.025 0.000 1.381 351 G CA -0.189 44.873 45.100 -0.063 0.000 0.853 351 G HN 0.505 nan 8.290 nan 0.000 0.545 352 P HA 0.005 nan 4.420 nan 0.000 0.221 352 P C 1.220 178.529 177.300 0.016 0.000 1.150 352 P CA 1.664 64.761 63.100 -0.004 0.000 0.800 352 P CB 0.137 31.831 31.700 -0.010 0.000 0.787 353 E N 0.236 120.449 120.200 0.023 0.000 2.112 353 E HA -0.105 4.277 4.350 0.053 0.000 0.190 353 E C 2.045 178.686 176.600 0.068 0.000 0.979 353 E CA 0.669 57.097 56.400 0.047 0.000 0.814 353 E CB -0.192 29.541 29.700 0.055 0.000 0.762 353 E HN 0.397 nan 8.360 nan 0.000 0.460 354 E N 0.951 121.193 120.200 0.070 0.000 2.150 354 E HA -0.224 4.158 4.350 0.053 0.000 0.193 354 E C 2.141 178.804 176.600 0.105 0.000 0.985 354 E CA 0.681 57.142 56.400 0.102 0.000 0.814 354 E CB -0.016 29.749 29.700 0.108 0.000 0.752 354 E HN 0.250 nan 8.360 nan 0.000 0.466 355 Q N 1.559 121.401 119.800 0.070 0.000 2.050 355 Q HA -0.245 4.126 4.340 0.053 0.000 0.202 355 Q C 2.168 178.201 176.000 0.054 0.000 0.980 355 Q CA 1.734 57.572 55.803 0.058 0.000 0.840 355 Q CB -0.004 28.750 28.738 0.027 0.000 0.898 355 Q HN 0.025 nan 8.270 nan 0.000 0.424 356 K N 0.565 120.994 120.400 0.049 0.000 2.032 356 K HA -0.228 4.123 4.320 0.053 0.000 0.209 356 K C 2.166 178.803 176.600 0.063 0.000 1.048 356 K CA 1.832 58.145 56.287 0.044 0.000 0.927 356 K CB -0.110 32.417 32.500 0.044 0.000 0.712 356 K HN 0.058 nan 8.250 nan 0.000 0.441 357 K N 0.154 120.616 120.400 0.103 0.000 2.057 357 K HA -0.178 4.174 4.320 0.053 0.000 0.207 357 K C 2.262 178.959 176.600 0.162 0.000 1.049 357 K CA 1.571 57.954 56.287 0.160 0.000 0.931 357 K CB -0.349 32.265 32.500 0.190 0.000 0.714 357 K HN 0.345 nan 8.250 nan 0.000 0.440 358 c N 1.489 120.186 118.600 0.161 0.000 2.432 358 c HA -0.105 4.497 4.570 0.053 0.000 0.277 358 c C 2.573 176.680 174.090 0.028 0.000 1.249 358 c CA 1.218 57.651 56.329 0.173 0.000 1.725 358 c CB -0.785 41.828 42.510 0.172 0.000 2.028 358 c HN 0.556 nan 8.230 nan 0.000 0.477 359 Q N -0.262 119.535 119.800 -0.005 0.000 2.112 359 Q HA -0.279 4.092 4.340 0.053 0.000 0.206 359 Q C 2.342 178.264 176.000 -0.131 0.000 0.987 359 Q CA 2.129 57.894 55.803 -0.063 0.000 0.858 359 Q CB -0.252 28.463 28.738 -0.038 0.000 0.905 359 Q HN 0.754 nan 8.270 nan 0.000 0.420 360 Q N -0.617 119.094 119.800 -0.149 0.000 2.050 360 Q HA -0.209 4.162 4.340 0.053 0.000 0.202 360 Q C 1.820 177.448 176.000 -0.620 0.000 0.980 360 Q CA 1.370 56.992 55.803 -0.301 0.000 0.840 360 Q CB -0.328 28.270 28.738 -0.232 0.000 0.898 360 Q HN 0.484 nan 8.270 nan 0.000 0.424 361 W N 1.159 121.858 121.300 -1.001 0.000 2.338 361 W HA -0.176 4.516 4.660 0.054 0.000 0.304 361 W C 2.484 178.628 176.519 -0.626 0.000 1.212 361 W CA 1.510 58.136 57.345 -1.198 0.000 1.264 361 W CB -0.831 28.239 29.460 -0.650 0.000 1.142 361 W HN 0.031 nan 8.180 nan 0.000 0.512 362 S N -0.166 115.328 115.700 -0.343 0.000 2.353 362 S HA -0.319 4.182 4.470 0.053 0.000 0.222 362 S C 2.004 176.465 174.600 -0.230 0.000 1.035 362 S CA 2.013 60.016 58.200 -0.328 0.000 1.025 362 S CB -0.687 62.377 63.200 -0.226 0.000 0.902 362 S HN 0.524 nan 8.310 nan 0.000 0.440 363 Q N -0.084 119.593 119.800 -0.205 0.000 2.030 363 Q HA -0.172 4.199 4.340 0.053 0.000 0.204 363 Q C 2.264 178.188 176.000 -0.126 0.000 0.986 363 Q CA 1.786 57.503 55.803 -0.145 0.000 0.843 363 Q CB -0.209 28.448 28.738 -0.135 0.000 0.904 363 Q HN 0.487 nan 8.270 nan 0.000 0.420 364 Q N -0.170 119.504 119.800 -0.210 0.000 2.224 364 Q HA -0.085 4.287 4.340 0.053 0.000 0.203 364 Q C 2.070 178.128 176.000 0.097 0.000 0.970 364 Q CA 1.494 57.228 55.803 -0.116 0.000 0.865 364 Q CB -0.023 28.495 28.738 -0.367 0.000 0.922 364 Q HN 0.505 nan 8.270 nan 0.000 0.445 365 S N -1.013 114.706 115.700 0.031 0.000 2.603 365 S HA 0.185 4.686 4.470 0.053 0.000 0.220 365 S C 1.303 175.953 174.600 0.083 0.000 0.967 365 S CA 0.503 58.805 58.200 0.170 0.000 0.920 365 S CB -0.007 63.210 63.200 0.028 0.000 0.773 365 S HN 0.434 nan 8.310 nan 0.000 0.529 366 G N 1.669 110.487 108.800 0.031 0.000 2.221 366 G HA2 -0.305 3.687 3.960 0.053 0.000 0.265 366 G HA3 -0.305 3.687 3.960 0.053 0.000 0.265 366 G C 0.304 175.197 174.900 -0.011 0.000 1.041 366 G CA 0.172 45.283 45.100 0.018 0.000 0.807 366 G HN 0.645 nan 8.290 nan 0.000 0.502 367 Q N -2.552 117.214 119.800 -0.057 0.000 2.460 367 Q HA -0.232 4.140 4.340 0.053 0.000 0.248 367 Q C 1.357 177.316 176.000 -0.069 0.000 0.847 367 Q CA 1.078 56.832 55.803 -0.082 0.000 1.214 367 Q CB -1.519 27.182 28.738 -0.062 0.000 1.523 367 Q HN 0.628 nan 8.270 nan 0.000 0.602 368 N N 0.038 118.712 118.700 -0.042 0.000 2.309 368 N HA -0.027 4.745 4.740 0.053 0.000 0.182 368 N C 0.540 175.999 175.510 -0.085 0.000 1.018 368 N CA 0.933 53.977 53.050 -0.011 0.000 0.876 368 N CB 0.352 38.885 38.487 0.077 0.000 0.972 368 N HN 0.099 nan 8.380 nan 0.000 0.434 369 V N -0.278 119.499 119.914 -0.229 0.000 2.555 369 V HA 0.419 4.571 4.120 0.053 0.000 0.302 369 V C 0.300 176.197 176.094 -0.329 0.000 1.038 369 V CA -0.603 61.468 62.300 -0.381 0.000 0.887 369 V CB 2.029 33.288 31.823 -0.941 0.000 0.991 369 V HN -0.022 nan 8.190 nan 0.000 0.434 370 T N 2.997 117.418 114.554 -0.222 0.000 2.831 370 T HA 0.618 4.999 4.350 0.053 0.000 0.287 370 T C -1.154 173.490 174.700 -0.093 0.000 1.070 370 T CA -0.264 61.742 62.100 -0.156 0.000 1.010 370 T CB 1.537 70.338 68.868 -0.111 0.000 1.264 370 T HN 0.761 nan 8.240 nan 0.000 0.532 371 c N 2.074 120.641 118.600 -0.055 0.000 2.563 371 c HA 0.951 5.553 4.570 0.053 0.000 0.314 371 c C 0.134 174.219 174.090 -0.008 0.000 1.199 371 c CA -0.833 55.498 56.329 0.004 0.000 1.564 371 c CB 0.463 42.979 42.510 0.010 0.000 2.173 371 c HN 1.024 nan 8.230 nan 0.000 0.485 372 A N 2.072 124.893 122.820 0.001 0.000 2.380 372 A HA 0.951 5.302 4.320 0.053 0.000 0.315 372 A C -0.433 177.140 177.584 -0.018 0.000 1.101 372 A CA -0.267 51.753 52.037 -0.029 0.000 0.771 372 A CB 1.128 20.094 19.000 -0.056 0.000 1.287 372 A HN 0.804 nan 8.150 nan 0.000 0.436 373 T N 0.625 115.160 114.554 -0.032 0.000 2.876 373 T HA 0.763 5.145 4.350 0.053 0.000 0.289 373 T C -0.294 174.372 174.700 -0.056 0.000 1.014 373 T CA 0.118 62.200 62.100 -0.030 0.000 0.986 373 T CB 1.720 70.577 68.868 -0.018 0.000 1.021 373 T HN 1.460 nan 8.240 nan 0.000 0.458 374 A N 0.961 123.740 122.820 -0.068 0.000 2.527 374 A HA 0.765 5.116 4.320 0.053 0.000 0.293 374 A C 0.906 178.437 177.584 -0.088 0.000 1.117 374 A CA -0.667 51.318 52.037 -0.087 0.000 0.723 374 A CB 1.306 20.237 19.000 -0.115 0.000 1.313 374 A HN 0.653 nan 8.150 nan 0.000 0.411 375 S N -0.390 115.256 115.700 -0.091 0.000 2.470 375 S HA 0.107 4.609 4.470 0.053 0.000 0.225 375 S C 0.885 175.415 174.600 -0.116 0.000 1.006 375 S CA 1.356 59.500 58.200 -0.093 0.000 0.934 375 S CB -0.196 62.957 63.200 -0.077 0.000 0.778 375 S HN 1.230 nan 8.310 nan 0.000 0.517 376 T N -2.818 111.662 114.554 -0.124 0.000 2.883 376 T HA 0.363 4.745 4.350 0.053 0.000 0.296 376 T C 0.791 175.380 174.700 -0.185 0.000 1.117 376 T CA -0.568 61.448 62.100 -0.141 0.000 1.006 376 T CB 1.317 70.124 68.868 -0.101 0.000 1.191 376 T HN -0.188 nan 8.240 nan 0.000 0.508 377 T N 0.954 115.354 114.554 -0.256 0.000 2.788 377 T HA -0.086 4.296 4.350 0.053 0.000 0.268 377 T C 1.348 175.844 174.700 -0.339 0.000 1.044 377 T CA 1.648 63.510 62.100 -0.397 0.000 1.139 377 T CB -0.548 67.808 68.868 -0.854 0.000 0.867 377 T HN 0.681 nan 8.240 nan 0.000 0.454 378 D N 1.113 121.371 120.400 -0.238 0.000 2.117 378 D HA -0.086 4.586 4.640 0.053 0.000 0.197 378 D C 1.951 178.091 176.300 -0.267 0.000 0.987 378 D CA 0.969 54.905 54.000 -0.106 0.000 0.829 378 D CB -0.396 40.462 40.800 0.096 0.000 0.961 378 D HN 0.272 nan 8.370 nan 0.000 0.460 379 D N -0.543 119.722 120.400 -0.226 0.000 2.144 379 D HA -0.095 4.577 4.640 0.053 0.000 0.199 379 D C 2.110 178.257 176.300 -0.256 0.000 0.984 379 D CA 0.442 54.291 54.000 -0.251 0.000 0.834 379 D CB -0.439 40.258 40.800 -0.171 0.000 0.955 379 D HN 0.191 nan 8.370 nan 0.000 0.465 380 c N 0.252 118.715 118.600 -0.228 0.000 2.425 380 c HA -0.063 4.539 4.570 0.053 0.000 0.277 380 c C 2.771 176.719 174.090 -0.237 0.000 1.280 380 c CA 0.075 56.273 56.329 -0.217 0.000 1.744 380 c CB -0.928 41.456 42.510 -0.210 0.000 1.989 380 c HN 0.353 nan 8.230 nan 0.000 0.491 381 I N -0.008 120.408 120.570 -0.258 0.000 2.286 381 I HA -0.174 4.028 4.170 0.053 0.000 0.248 381 I C 2.369 178.316 176.117 -0.283 0.000 1.115 381 I CA 1.349 62.511 61.300 -0.229 0.000 1.392 381 I CB -0.400 37.510 38.000 -0.149 0.000 1.065 381 I HN 0.146 nan 8.210 nan 0.000 0.418 382 V N 0.987 120.641 119.914 -0.432 0.000 2.358 382 V HA -0.260 3.891 4.120 0.053 0.000 0.246 382 V C 2.384 178.330 176.094 -0.247 0.000 1.047 382 V CA 1.554 63.603 62.300 -0.419 0.000 1.035 382 V CB -0.450 31.048 31.823 -0.542 0.000 0.658 382 V HN 0.364 nan 8.190 nan 0.000 0.452 383 L N -0.429 120.663 121.223 -0.219 0.000 2.042 383 L HA -0.190 4.182 4.340 0.053 0.000 0.210 383 L C 2.483 179.266 176.870 -0.145 0.000 1.076 383 L CA 1.306 56.049 54.840 -0.163 0.000 0.749 383 L CB -0.704 41.263 42.059 -0.152 0.000 0.893 383 L HN 0.216 nan 8.230 nan 0.000 0.432 384 V N 0.026 119.844 119.914 -0.160 0.000 2.295 384 V HA -0.289 3.863 4.120 0.053 0.000 0.246 384 V C 2.409 178.439 176.094 -0.106 0.000 1.049 384 V CA 1.625 63.843 62.300 -0.137 0.000 1.024 384 V CB -0.380 31.352 31.823 -0.152 0.000 0.648 384 V HN 0.341 nan 8.190 nan 0.000 0.447 385 L N -0.436 120.721 121.223 -0.110 0.000 2.079 385 L HA -0.204 4.167 4.340 0.053 0.000 0.210 385 L C 2.513 179.341 176.870 -0.069 0.000 1.081 385 L CA 1.684 56.478 54.840 -0.077 0.000 0.752 385 L CB -0.557 41.460 42.059 -0.071 0.000 0.896 385 L HN 0.287 nan 8.230 nan 0.000 0.433 386 K N -0.345 120.003 120.400 -0.086 0.000 2.365 386 K HA 0.022 4.374 4.320 0.053 0.000 0.199 386 K C 1.298 177.860 176.600 -0.062 0.000 1.045 386 K CA 0.705 56.950 56.287 -0.071 0.000 0.962 386 K CB 0.054 32.505 32.500 -0.081 0.000 0.759 386 K HN 0.467 nan 8.250 nan 0.000 0.469 387 G N 1.646 110.405 108.800 -0.069 0.000 2.157 387 G HA2 -0.276 3.716 3.960 0.053 0.000 0.248 387 G HA3 -0.276 3.716 3.960 0.053 0.000 0.248 387 G C 0.469 175.326 174.900 -0.071 0.000 0.979 387 G CA 0.394 45.457 45.100 -0.062 0.000 0.650 387 G HN 0.427 nan 8.290 nan 0.000 0.529 388 E N -0.160 119.992 120.200 -0.081 0.000 2.385 388 E HA 0.473 4.855 4.350 0.053 0.000 0.194 388 E C 1.327 177.873 176.600 -0.089 0.000 1.013 388 E CA 0.736 57.087 56.400 -0.082 0.000 0.866 388 E CB 0.327 29.978 29.700 -0.082 0.000 0.832 388 E HN 0.826 nan 8.360 nan 0.000 0.500 389 A N 0.182 122.941 122.820 -0.102 0.000 2.479 389 A HA 0.350 4.702 4.320 0.053 0.000 0.296 389 A C -0.437 177.078 177.584 -0.116 0.000 1.121 389 A CA -0.712 51.257 52.037 -0.113 0.000 0.743 389 A CB 1.362 20.276 19.000 -0.143 0.000 1.323 389 A HN -0.118 nan 8.150 nan 0.000 0.415 390 D N -0.313 120.014 120.400 -0.120 0.000 2.394 390 D HA 0.427 5.099 4.640 0.053 0.000 0.226 390 D C 0.541 176.741 176.300 -0.166 0.000 0.990 390 D CA 1.665 55.604 54.000 -0.101 0.000 0.902 390 D CB 0.870 41.647 40.800 -0.037 0.000 1.038 390 D HN 0.850 nan 8.370 nan 0.000 0.499 391 A N 0.314 122.938 122.820 -0.327 0.000 2.597 391 A HA 0.654 5.005 4.320 0.053 0.000 0.292 391 A C -1.728 175.200 177.584 -1.093 0.000 1.057 391 A CA -0.767 50.945 52.037 -0.543 0.000 0.674 391 A CB 1.082 19.816 19.000 -0.444 0.000 1.278 391 A HN 0.134 nan 8.150 nan 0.000 0.416 392 L N -1.150 119.518 121.223 -0.926 0.000 2.775 392 L HA 0.778 5.149 4.340 0.053 0.000 0.263 392 L C -1.171 175.542 176.870 -0.261 0.000 1.017 392 L CA -0.945 53.365 54.840 -0.882 0.000 0.891 392 L CB 1.892 43.640 42.059 -0.518 0.000 1.482 392 L HN 0.669 nan 8.230 nan 0.000 0.410 393 N N 1.147 119.870 118.700 0.039 0.000 2.434 393 N HA 0.706 5.478 4.740 0.053 0.000 0.272 393 N C -1.548 174.032 175.510 0.117 0.000 1.040 393 N CA -0.230 52.926 53.050 0.177 0.000 0.956 393 N CB 1.060 39.668 38.487 0.202 0.000 1.108 393 N HN 0.702 nan 8.380 nan 0.000 0.481 394 L N 1.604 122.903 121.223 0.127 0.000 2.381 394 L HA 0.401 4.772 4.340 0.053 0.000 0.268 394 L C -0.085 176.773 176.870 -0.019 0.000 0.997 394 L CA -1.239 53.663 54.840 0.103 0.000 0.818 394 L CB 1.885 44.025 42.059 0.136 0.000 1.310 394 L HN 0.590 nan 8.230 nan 0.000 0.416 395 D N 0.987 121.251 120.400 -0.227 0.000 2.382 395 D HA 0.118 4.790 4.640 0.053 0.000 0.240 395 D C 1.321 177.644 176.300 0.038 0.000 1.146 395 D CA 0.514 54.179 54.000 -0.559 0.000 0.897 395 D CB 1.698 42.215 40.800 -0.473 0.000 1.197 395 D HN 0.616 nan 8.370 nan 0.000 0.432 396 G N 1.855 110.790 108.800 0.225 0.000 2.469 396 G HA2 -0.253 3.739 3.960 0.053 0.000 0.220 396 G HA3 -0.253 3.739 3.960 0.053 0.000 0.220 396 G C 1.398 176.533 174.900 0.391 0.000 1.136 396 G CA 0.770 46.099 45.100 0.381 0.000 0.759 396 G HN 0.634 nan 8.290 nan 0.000 0.562 397 G N -0.190 108.751 108.800 0.236 0.000 2.422 397 G HA2 -0.172 3.820 3.960 0.053 0.000 0.218 397 G HA3 -0.172 3.820 3.960 0.053 0.000 0.218 397 G C 1.564 176.534 174.900 0.117 0.000 1.146 397 G CA 0.961 46.129 45.100 0.113 0.000 0.769 397 G HN 0.465 nan 8.290 nan 0.000 0.547 398 Y N 0.311 120.708 120.300 0.162 0.000 2.395 398 Y HA 0.226 4.809 4.550 0.055 0.000 0.293 398 Y C 2.580 178.553 175.900 0.121 0.000 1.123 398 Y CA -0.298 57.874 58.100 0.120 0.000 1.227 398 Y CB -0.241 38.257 38.460 0.063 0.000 1.012 398 Y HN 0.146 nan 8.280 nan 0.000 0.552 399 I N -1.293 119.461 120.570 0.306 0.000 2.394 399 I HA -0.327 3.874 4.170 0.053 0.000 0.251 399 I C 2.227 178.459 176.117 0.191 0.000 1.136 399 I CA 1.355 62.797 61.300 0.236 0.000 1.425 399 I CB -0.370 37.816 38.000 0.310 0.000 1.079 399 I HN 0.201 nan 8.210 nan 0.000 0.425 400 Y N 1.692 122.081 120.300 0.150 0.000 2.145 400 Y HA -0.286 4.297 4.550 0.055 0.000 0.286 400 Y C 2.698 178.568 175.900 -0.049 0.000 1.145 400 Y CA 2.223 60.380 58.100 0.095 0.000 1.148 400 Y CB -0.466 38.041 38.460 0.079 0.000 0.981 400 Y HN 0.019 nan 8.280 nan 0.000 0.507 401 T N 0.757 115.402 114.554 0.151 0.000 2.635 401 T HA -0.281 4.101 4.350 0.053 0.000 0.267 401 T C 2.061 176.707 174.700 -0.090 0.000 1.040 401 T CA 1.815 63.939 62.100 0.039 0.000 1.156 401 T CB -0.863 68.123 68.868 0.197 0.000 0.863 401 T HN 0.522 nan 8.240 nan 0.000 0.430 402 A N 1.158 123.951 122.820 -0.046 0.000 1.933 402 A HA 0.141 4.492 4.320 0.053 0.000 0.218 402 A C 2.611 180.036 177.584 -0.265 0.000 1.175 402 A CA 1.838 53.825 52.037 -0.082 0.000 0.628 402 A CB -1.281 17.700 19.000 -0.032 0.000 0.814 402 A HN 0.525 nan 8.150 nan 0.000 0.444 403 G N -0.189 108.275 108.800 -0.560 0.000 2.418 403 G HA2 -0.196 3.795 3.960 0.053 0.000 0.217 403 G HA3 -0.196 3.795 3.960 0.053 0.000 0.217 403 G C 1.569 175.873 174.900 -0.994 0.000 1.158 403 G CA 0.909 45.292 45.100 -1.195 0.000 0.771 403 G HN 0.416 nan 8.290 nan 0.000 0.545 404 K N 0.049 119.977 120.400 -0.787 0.000 2.209 404 K HA -0.039 4.313 4.320 0.053 0.000 0.204 404 K C 2.091 178.561 176.600 -0.217 0.000 1.048 404 K CA 0.670 56.720 56.287 -0.395 0.000 0.940 404 K CB -0.511 31.778 32.500 -0.351 0.000 0.729 404 K HN 0.360 nan 8.250 nan 0.000 0.451 405 c N 0.164 118.650 118.600 -0.190 0.000 2.697 405 c HA 0.230 4.832 4.570 0.053 0.000 0.267 405 c C 1.476 175.526 174.090 -0.067 0.000 1.278 405 c CA 0.227 56.512 56.329 -0.073 0.000 1.708 405 c CB -0.895 41.627 42.510 0.019 0.000 1.860 405 c HN 0.705 nan 8.230 nan 0.000 0.589 406 G N 0.501 109.237 108.800 -0.108 0.000 2.176 406 G HA2 -0.186 3.805 3.960 0.053 0.000 0.232 406 G HA3 -0.186 3.805 3.960 0.053 0.000 0.232 406 G C 0.039 174.911 174.900 -0.046 0.000 0.986 406 G CA -0.306 44.761 45.100 -0.054 0.000 0.643 406 G HN 0.482 nan 8.290 nan 0.000 0.522 407 L N 0.641 121.816 121.223 -0.080 0.000 2.453 407 L HA 0.662 5.034 4.340 0.053 0.000 0.261 407 L C 1.071 177.927 176.870 -0.024 0.000 1.179 407 L CA -0.551 54.258 54.840 -0.052 0.000 0.813 407 L CB 1.286 43.307 42.059 -0.063 0.000 1.110 407 L HN 0.350 nan 8.230 nan 0.000 0.466 408 V N -0.582 119.338 119.914 0.009 0.000 2.914 408 V HA 0.620 4.771 4.120 0.053 0.000 0.314 408 V C -2.644 173.465 176.094 0.025 0.000 1.084 408 V CA -2.428 59.901 62.300 0.048 0.000 0.963 408 V CB 1.672 33.532 31.823 0.062 0.000 1.025 408 V HN 0.517 nan 8.190 nan 0.000 0.432 409 P HA 0.341 nan 4.420 nan 0.000 0.276 409 P C 0.266 177.550 177.300 -0.026 0.000 1.230 409 P CA 0.015 63.070 63.100 -0.075 0.000 0.776 409 P CB 1.693 33.245 31.700 -0.245 0.000 0.888 410 V N 2.827 122.740 119.914 -0.001 0.000 2.854 410 V HA 0.239 4.391 4.120 0.053 0.000 0.236 410 V C 0.804 176.942 176.094 0.073 0.000 1.157 410 V CA 0.804 63.138 62.300 0.057 0.000 1.187 410 V CB -0.163 31.720 31.823 0.100 0.000 0.949 410 V HN 0.365 nan 8.190 nan 0.000 0.488 411 L N -0.658 120.619 121.223 0.091 0.000 2.465 411 L HA 0.834 5.206 4.340 0.053 0.000 0.257 411 L C -0.987 175.954 176.870 0.118 0.000 0.988 411 L CA -0.550 54.361 54.840 0.118 0.000 0.827 411 L CB 2.212 44.375 42.059 0.173 0.000 1.397 411 L HN 0.141 nan 8.230 nan 0.000 0.410 412 A N 0.775 123.673 122.820 0.131 0.000 2.355 412 A HA 0.632 4.983 4.320 0.053 0.000 0.324 412 A C -0.709 176.966 177.584 0.152 0.000 1.117 412 A CA -0.560 51.580 52.037 0.171 0.000 0.785 412 A CB 1.001 20.151 19.000 0.251 0.000 1.254 412 A HN 0.727 nan 8.150 nan 0.000 0.453 413 E N 0.935 121.239 120.200 0.174 0.000 2.414 413 E HA 0.036 4.418 4.350 0.053 0.000 0.263 413 E C -0.529 176.087 176.600 0.027 0.000 1.000 413 E CA 0.395 56.830 56.400 0.058 0.000 0.914 413 E CB 0.502 30.243 29.700 0.069 0.000 0.948 413 E HN 0.597 nan 8.360 nan 0.000 0.444 414 N N 1.875 120.538 118.700 -0.062 0.000 2.399 414 N HA 0.171 4.943 4.740 0.053 0.000 0.284 414 N C -0.780 174.668 175.510 -0.103 0.000 1.025 414 N CA -0.623 52.400 53.050 -0.044 0.000 0.885 414 N CB 1.138 39.609 38.487 -0.027 0.000 1.339 414 N HN 0.378 nan 8.380 nan 0.000 0.487 415 R N 1.404 121.851 120.500 -0.087 0.000 2.606 415 R HA 0.386 4.758 4.340 0.053 0.000 0.249 415 R C -0.322 175.924 176.300 -0.089 0.000 1.127 415 R CA -0.943 55.088 56.100 -0.114 0.000 1.133 415 R CB 0.546 30.770 30.300 -0.127 0.000 1.243 415 R HN 0.298 nan 8.270 nan 0.000 0.558 416 K N 0.843 121.185 120.400 -0.096 0.000 2.448 416 K HA 0.077 4.428 4.320 0.053 0.000 0.278 416 K C -0.334 176.218 176.600 -0.080 0.000 1.009 416 K CA -0.184 56.054 56.287 -0.082 0.000 0.995 416 K CB 0.971 33.420 32.500 -0.085 0.000 0.917 416 K HN 0.506 nan 8.250 nan 0.000 0.481 417 S N 1.119 116.782 115.700 -0.062 0.000 2.713 417 S HA 0.401 4.902 4.470 0.053 0.000 0.296 417 S C 0.386 174.939 174.600 -0.077 0.000 1.114 417 S CA -0.494 57.668 58.200 -0.062 0.000 0.997 417 S CB 1.543 64.727 63.200 -0.026 0.000 1.249 417 S HN 0.673 nan 8.310 nan 0.000 0.534 418 S N -0.519 115.126 115.700 -0.092 0.000 3.265 418 S HA 0.348 4.850 4.470 0.053 0.000 0.259 418 S C 0.089 174.614 174.600 -0.125 0.000 1.089 418 S CA -0.271 57.868 58.200 -0.102 0.000 0.811 418 S CB -0.067 63.068 63.200 -0.110 0.000 0.858 418 S HN 0.577 nan 8.310 nan 0.000 0.452 419 K N 0.880 121.160 120.400 -0.200 0.000 2.090 419 K HA 0.306 4.658 4.320 0.053 0.000 0.250 419 K C -0.760 175.642 176.600 -0.330 0.000 1.004 419 K CA -0.114 55.967 56.287 -0.343 0.000 0.919 419 K CB 0.190 32.359 32.500 -0.550 0.000 1.045 419 K HN 0.444 nan 8.250 nan 0.000 0.471 420 H N -0.859 118.196 119.070 -0.023 0.000 2.886 420 H HA -0.180 4.408 4.556 0.053 0.000 0.294 420 H C 1.137 176.453 175.328 -0.019 0.000 1.246 420 H CA 0.425 56.462 56.048 -0.019 0.000 1.142 420 H CB -1.681 28.070 29.762 -0.017 0.000 1.358 420 H HN 0.685 nan 8.280 nan 0.000 0.406 421 S N -0.354 115.371 115.700 0.042 0.000 2.400 421 S HA -0.274 4.228 4.470 0.053 0.000 0.234 421 S C 2.187 176.803 174.600 0.026 0.000 1.049 421 S CA 2.005 60.215 58.200 0.017 0.000 1.039 421 S CB -0.065 63.132 63.200 -0.005 0.000 0.856 421 S HN 0.567 nan 8.310 nan 0.000 0.465 422 S N 1.225 116.947 115.700 0.037 0.000 2.356 422 S HA 0.103 4.604 4.470 0.053 0.000 0.223 422 S C 0.791 175.404 174.600 0.022 0.000 1.032 422 S CA 0.598 58.813 58.200 0.025 0.000 1.005 422 S CB -0.552 62.662 63.200 0.024 0.000 0.867 422 S HN 0.487 nan 8.310 nan 0.000 0.449 423 L N 2.878 124.119 121.223 0.031 0.000 2.514 423 L HA 0.024 4.395 4.340 0.053 0.000 0.280 423 L C 0.726 177.604 176.870 0.014 0.000 1.223 423 L CA -0.122 54.728 54.840 0.017 0.000 0.864 423 L CB 0.086 42.149 42.059 0.008 0.000 1.118 423 L HN 0.229 nan 8.230 nan 0.000 0.494 424 D N 1.542 121.947 120.400 0.009 0.000 2.423 424 D HA -0.088 4.584 4.640 0.053 0.000 0.238 424 D C 1.005 177.310 176.300 0.010 0.000 1.142 424 D CA -0.154 53.851 54.000 0.008 0.000 0.884 424 D CB 1.236 42.041 40.800 0.009 0.000 1.199 424 D HN 0.746 nan 8.370 nan 0.000 0.438 425 c N 3.299 121.903 118.600 0.007 0.000 2.391 425 c HA -0.175 4.427 4.570 0.053 0.000 0.276 425 c C 2.648 176.744 174.090 0.011 0.000 1.217 425 c CA 1.040 57.371 56.329 0.004 0.000 1.766 425 c CB -0.890 41.616 42.510 -0.006 0.000 2.046 425 c HN 0.612 nan 8.230 nan 0.000 0.475 426 V N 0.817 120.742 119.914 0.018 0.000 2.594 426 V HA -0.146 4.006 4.120 0.053 0.000 0.253 426 V C 2.128 178.240 176.094 0.029 0.000 1.069 426 V CA 1.952 64.269 62.300 0.030 0.000 1.082 426 V CB -0.562 31.283 31.823 0.037 0.000 0.680 426 V HN 0.625 nan 8.190 nan 0.000 0.469 427 L N -1.215 120.019 121.223 0.019 0.000 2.554 427 L HA 0.197 4.569 4.340 0.053 0.000 0.225 427 L C 1.400 178.269 176.870 -0.002 0.000 1.104 427 L CA 0.063 54.909 54.840 0.011 0.000 0.866 427 L CB -0.012 42.049 42.059 0.004 0.000 1.047 427 L HN 0.121 nan 8.230 nan 0.000 0.468 428 R N 2.152 122.653 120.500 0.003 0.000 2.442 428 R HA 0.173 4.545 4.340 0.053 0.000 0.291 428 R C -2.206 174.097 176.300 0.004 0.000 1.069 428 R CA -1.623 54.475 56.100 -0.003 0.000 1.022 428 R CB 0.619 30.933 30.300 0.023 0.000 0.976 428 R HN -0.157 nan 8.270 nan 0.000 0.443 429 P HA -0.019 nan 4.420 nan 0.000 0.267 429 P C -0.573 176.751 177.300 0.039 0.000 1.200 429 P CA 0.029 63.129 63.100 0.000 0.000 0.772 429 P CB 0.523 32.196 31.700 -0.045 0.000 0.855 430 T N -1.614 112.971 114.554 0.051 0.000 2.904 430 T HA 0.234 4.615 4.350 0.053 0.000 0.290 430 T C 0.812 175.526 174.700 0.024 0.000 1.018 430 T CA -0.416 61.716 62.100 0.053 0.000 1.075 430 T CB 1.152 70.076 68.868 0.093 0.000 0.986 430 T HN 0.374 nan 8.240 nan 0.000 0.523 431 E N 0.863 121.070 120.200 0.012 0.000 2.290 431 E HA 0.396 4.777 4.350 0.053 0.000 0.197 431 E C 1.018 177.585 176.600 -0.055 0.000 0.948 431 E CA 0.073 56.462 56.400 -0.018 0.000 0.895 431 E CB 0.225 29.910 29.700 -0.026 0.000 0.865 431 E HN 1.091 nan 8.360 nan 0.000 0.486 432 G N 1.014 109.795 108.800 -0.032 0.000 2.629 432 G HA2 -0.160 3.831 3.960 0.053 0.000 0.686 432 G HA3 -0.160 3.831 3.960 0.053 0.000 0.686 432 G C -0.937 173.935 174.900 -0.048 0.000 1.232 432 G CA -0.473 44.575 45.100 -0.086 0.000 0.803 432 G HN 0.201 nan 8.290 nan 0.000 0.638 433 Y N -1.486 118.741 120.300 -0.123 0.000 2.567 433 Y HA 0.850 5.429 4.550 0.048 0.000 0.333 433 Y C 0.282 176.087 175.900 -0.158 0.000 1.106 433 Y CA -1.870 56.143 58.100 -0.146 0.000 1.157 433 Y CB 1.333 39.700 38.460 -0.156 0.000 1.277 433 Y HN 0.533 nan 8.280 nan 0.000 0.490 434 L N 2.898 124.127 121.223 0.010 0.000 2.264 434 L HA 0.641 5.013 4.340 0.053 0.000 0.289 434 L C 0.045 176.957 176.870 0.070 0.000 1.044 434 L CA -1.095 53.692 54.840 -0.087 0.000 0.807 434 L CB 1.278 43.272 42.059 -0.108 0.000 1.192 434 L HN 0.914 nan 8.230 nan 0.000 0.425 435 A N 4.572 127.424 122.820 0.052 0.000 2.362 435 A HA 0.594 4.945 4.320 0.053 0.000 0.276 435 A C -0.073 177.617 177.584 0.177 0.000 1.153 435 A CA -0.369 51.760 52.037 0.154 0.000 0.813 435 A CB 0.454 19.516 19.000 0.103 0.000 1.081 435 A HN 0.569 nan 8.150 nan 0.000 0.507 436 V N -0.869 119.168 119.914 0.206 0.000 3.126 436 V HA 0.972 5.124 4.120 0.053 0.000 0.314 436 V C -0.006 176.238 176.094 0.249 0.000 1.138 436 V CA -0.591 61.827 62.300 0.196 0.000 1.034 436 V CB 1.549 33.461 31.823 0.148 0.000 1.075 436 V HN 1.590 nan 8.190 nan 0.000 0.442 437 A N 1.384 124.338 122.820 0.223 0.000 2.319 437 A HA 0.862 5.214 4.320 0.053 0.000 0.310 437 A C -0.765 176.860 177.584 0.068 0.000 1.152 437 A CA -0.611 51.516 52.037 0.151 0.000 0.783 437 A CB 1.329 20.557 19.000 0.381 0.000 1.184 437 A HN 1.355 nan 8.150 nan 0.000 0.474 438 V N 3.166 123.071 119.914 -0.015 0.000 2.555 438 V HA 0.715 4.867 4.120 0.053 0.000 0.302 438 V C 0.193 176.328 176.094 0.068 0.000 1.038 438 V CA -0.491 61.854 62.300 0.074 0.000 0.887 438 V CB 1.180 33.078 31.823 0.126 0.000 0.991 438 V HN 1.115 nan 8.190 nan 0.000 0.434 439 V N 1.452 121.452 119.914 0.143 0.000 3.158 439 V HA 0.776 4.928 4.120 0.053 0.000 0.311 439 V C -0.612 175.583 176.094 0.169 0.000 1.181 439 V CA -1.387 60.980 62.300 0.111 0.000 1.054 439 V CB 2.110 33.964 31.823 0.052 0.000 1.085 439 V HN 0.637 nan 8.190 nan 0.000 0.446 440 K N 1.141 121.559 120.400 0.030 0.000 2.249 440 K HA 0.345 4.697 4.320 0.053 0.000 0.280 440 K C 1.028 177.569 176.600 -0.099 0.000 1.033 440 K CA 0.050 56.257 56.287 -0.134 0.000 0.946 440 K CB 1.138 33.526 32.500 -0.186 0.000 1.005 440 K HN 0.826 nan 8.250 nan 0.000 0.469 441 K N 2.554 122.871 120.400 -0.139 0.000 2.074 441 K HA -0.235 4.117 4.320 0.053 0.000 0.209 441 K C 1.384 177.939 176.600 -0.074 0.000 1.048 441 K CA 1.843 58.082 56.287 -0.080 0.000 0.926 441 K CB -0.086 32.359 32.500 -0.093 0.000 0.713 441 K HN 0.687 nan 8.250 nan 0.000 0.444 442 A N 1.277 124.034 122.820 -0.105 0.000 2.076 442 A HA -0.139 4.212 4.320 0.053 0.000 0.220 442 A C 1.169 178.719 177.584 -0.056 0.000 1.160 442 A CA 1.054 53.043 52.037 -0.080 0.000 0.653 442 A CB -0.367 18.576 19.000 -0.095 0.000 0.801 442 A HN 0.331 nan 8.150 nan 0.000 0.455 443 N N 1.528 120.196 118.700 -0.053 0.000 3.034 443 N HA 0.129 4.901 4.740 0.053 0.000 0.265 443 N C -0.826 174.674 175.510 -0.016 0.000 1.166 443 N CA 0.016 53.046 53.050 -0.033 0.000 1.081 443 N CB -0.158 38.310 38.487 -0.032 0.000 1.378 443 N HN 0.519 nan 8.380 nan 0.000 0.520 444 E N -0.416 119.775 120.200 -0.015 0.000 2.390 444 E HA 0.318 4.700 4.350 0.053 0.000 0.261 444 E C 0.973 177.575 176.600 0.004 0.000 1.076 444 E CA 0.075 56.472 56.400 -0.004 0.000 0.905 444 E CB 0.571 30.266 29.700 -0.008 0.000 0.984 444 E HN 0.528 nan 8.360 nan 0.000 0.427 445 G N 1.560 110.368 108.800 0.014 0.000 2.189 445 G HA2 -0.281 3.711 3.960 0.053 0.000 0.267 445 G HA3 -0.281 3.711 3.960 0.053 0.000 0.267 445 G C -0.136 174.780 174.900 0.026 0.000 0.975 445 G CA 0.263 45.374 45.100 0.019 0.000 0.644 445 G HN 0.337 nan 8.290 nan 0.000 0.537 446 L N 2.595 123.835 121.223 0.029 0.000 2.281 446 L HA 0.759 5.131 4.340 0.053 0.000 0.285 446 L C 0.721 177.634 176.870 0.071 0.000 1.074 446 L CA 0.424 55.288 54.840 0.040 0.000 0.817 446 L CB 0.817 42.895 42.059 0.031 0.000 1.168 446 L HN 0.578 nan 8.230 nan 0.000 0.434 447 T N 0.698 115.308 114.554 0.093 0.000 2.804 447 T HA 0.188 4.570 4.350 0.053 0.000 0.290 447 T C 0.754 175.580 174.700 0.209 0.000 1.099 447 T CA -0.561 61.631 62.100 0.152 0.000 1.011 447 T CB 0.308 69.260 68.868 0.140 0.000 1.291 447 T HN 0.688 nan 8.240 nan 0.000 0.523 448 W N 1.358 122.717 121.300 0.098 0.000 2.321 448 W HA -0.187 4.497 4.660 0.039 0.000 0.306 448 W C 1.033 177.633 176.519 0.136 0.000 1.217 448 W CA 1.821 59.245 57.345 0.132 0.000 1.257 448 W CB -0.361 29.161 29.460 0.104 0.000 1.145 448 W HN 0.655 nan 8.180 nan 0.000 0.509 449 N N 0.223 119.027 118.700 0.173 0.000 2.571 449 N HA -0.098 4.674 4.740 0.053 0.000 0.189 449 N C 0.960 176.476 175.510 0.009 0.000 1.154 449 N CA 1.421 54.515 53.050 0.072 0.000 0.907 449 N CB -0.114 38.445 38.487 0.119 0.000 0.977 449 N HN 0.109 nan 8.380 nan 0.000 0.449 450 S N -0.864 114.837 115.700 0.001 0.000 2.741 450 S HA 0.308 4.810 4.470 0.053 0.000 0.247 450 S C 1.243 175.813 174.600 -0.049 0.000 1.050 450 S CA -0.498 57.687 58.200 -0.025 0.000 1.025 450 S CB -0.293 62.907 63.200 -0.001 0.000 0.897 450 S HN 0.071 nan 8.310 nan 0.000 0.508 451 L N 0.485 121.668 121.223 -0.067 0.000 2.217 451 L HA 0.180 4.552 4.340 0.053 0.000 0.211 451 L C 1.333 178.063 176.870 -0.234 0.000 1.107 451 L CA 0.477 55.316 54.840 -0.003 0.000 0.783 451 L CB -0.269 41.852 42.059 0.103 0.000 0.919 451 L HN 0.299 nan 8.230 nan 0.000 0.442 452 K N 1.024 121.083 120.400 -0.568 0.000 2.530 452 K HA -0.171 4.181 4.320 0.053 0.000 0.280 452 K C 0.226 176.523 176.600 -0.504 0.000 1.004 452 K CA 0.686 56.351 56.287 -1.037 0.000 1.071 452 K CB 0.151 32.178 32.500 -0.789 0.000 0.876 452 K HN 0.103 nan 8.250 nan 0.000 0.487 453 D N 1.326 121.442 120.400 -0.473 0.000 3.079 453 D HA -0.180 4.492 4.640 0.053 0.000 0.214 453 D C -0.551 175.731 176.300 -0.030 0.000 1.145 453 D CA 1.142 55.036 54.000 -0.178 0.000 0.958 453 D CB -0.373 40.340 40.800 -0.145 0.000 1.117 453 D HN 0.530 nan 8.370 nan 0.000 0.416 454 K N 0.407 120.843 120.400 0.060 0.000 2.177 454 K HA 0.463 4.815 4.320 0.053 0.000 0.238 454 K C 0.778 177.508 176.600 0.217 0.000 1.015 454 K CA -0.489 55.873 56.287 0.124 0.000 0.922 454 K CB 1.178 33.749 32.500 0.118 0.000 1.127 454 K HN -0.049 nan 8.250 nan 0.000 0.469 455 K N 1.067 121.511 120.400 0.074 0.000 2.172 455 K HA 0.221 4.572 4.320 0.053 0.000 0.276 455 K C -0.102 176.404 176.600 -0.157 0.000 1.013 455 K CA -0.324 55.963 56.287 0.001 0.000 0.913 455 K CB 1.176 33.663 32.500 -0.022 0.000 1.055 455 K HN 0.673 nan 8.250 nan 0.000 0.461 456 S N 0.596 116.136 115.700 -0.266 0.000 2.566 456 S HA 0.569 5.071 4.470 0.053 0.000 0.298 456 S C -0.615 173.845 174.600 -0.234 0.000 1.083 456 S CA -0.920 56.999 58.200 -0.468 0.000 0.978 456 S CB 1.148 63.707 63.200 -1.068 0.000 1.073 456 S HN 0.600 nan 8.310 nan 0.000 0.491 457 c N 3.075 121.476 118.600 -0.332 0.000 2.340 457 c HA 0.662 5.264 4.570 0.053 0.000 0.323 457 c C -0.354 173.631 174.090 -0.174 0.000 1.260 457 c CA -0.594 55.634 56.329 -0.169 0.000 1.464 457 c CB -0.459 41.927 42.510 -0.206 0.000 2.156 457 c HN 0.896 nan 8.230 nan 0.000 0.476 458 H N 1.145 120.315 119.070 0.166 0.000 2.622 458 H HA 0.279 4.869 4.556 0.057 0.000 0.363 458 H C 0.933 176.340 175.328 0.132 0.000 1.151 458 H CA -0.068 56.131 56.048 0.251 0.000 1.184 458 H CB 2.108 32.079 29.762 0.349 0.000 1.643 458 H HN 0.700 nan 8.280 nan 0.000 0.531 459 T N 0.081 114.744 114.554 0.182 0.000 2.708 459 T HA 0.166 4.547 4.350 0.053 0.000 0.266 459 T C 0.829 175.466 174.700 -0.106 0.000 1.037 459 T CA 0.761 62.822 62.100 -0.065 0.000 1.146 459 T CB 0.202 68.924 68.868 -0.243 0.000 0.865 459 T HN 0.717 nan 8.240 nan 0.000 0.435 460 A N -0.325 122.509 122.820 0.024 0.000 2.581 460 A HA 0.547 4.899 4.320 0.053 0.000 0.294 460 A C -0.696 176.835 177.584 -0.088 0.000 1.035 460 A CA -0.853 51.207 52.037 0.038 0.000 0.684 460 A CB 0.679 19.774 19.000 0.159 0.000 1.282 460 A HN 0.279 nan 8.150 nan 0.000 0.417 461 V N 2.293 121.996 119.914 -0.352 0.000 2.788 461 V HA 0.243 4.395 4.120 0.053 0.000 0.307 461 V C 0.933 176.712 176.094 -0.526 0.000 1.069 461 V CA 2.081 63.816 62.300 -0.942 0.000 1.173 461 V CB 0.523 31.780 31.823 -0.944 0.000 0.925 461 V HN 1.122 nan 8.190 nan 0.000 0.492 462 D N 1.154 121.219 120.400 -0.558 0.000 2.876 462 D HA -0.141 4.531 4.640 0.053 0.000 0.196 462 D C 0.530 176.682 176.300 -0.245 0.000 1.014 462 D CA 1.179 55.056 54.000 -0.204 0.000 1.012 462 D CB -0.516 40.202 40.800 -0.137 0.000 1.080 462 D HN 0.695 nan 8.370 nan 0.000 0.438 463 R N -0.049 120.349 120.500 -0.170 0.000 2.573 463 R HA 0.509 4.880 4.340 0.053 0.000 0.272 463 R C 1.519 177.870 176.300 0.085 0.000 1.009 463 R CA -0.093 55.899 56.100 -0.180 0.000 1.059 463 R CB 0.734 30.923 30.300 -0.185 0.000 1.112 463 R HN -0.083 nan 8.270 nan 0.000 0.517 464 T N 1.145 115.786 114.554 0.145 0.000 2.569 464 T HA -0.210 4.172 4.350 0.053 0.000 0.263 464 T C 1.763 176.578 174.700 0.191 0.000 1.074 464 T CA 1.922 64.142 62.100 0.200 0.000 1.176 464 T CB -0.210 68.719 68.868 0.102 0.000 0.863 464 T HN 0.738 nan 8.240 nan 0.000 0.410 465 A N 0.892 123.882 122.820 0.283 0.000 1.970 465 A HA 0.297 4.648 4.320 0.053 0.000 0.216 465 A C 2.488 180.251 177.584 0.298 0.000 1.170 465 A CA 1.480 53.702 52.037 0.308 0.000 0.645 465 A CB -0.938 18.356 19.000 0.489 0.000 0.816 465 A HN 0.531 nan 8.150 nan 0.000 0.447 466 G N -2.912 106.057 108.800 0.281 0.000 2.683 466 G HA2 0.035 4.027 3.960 0.053 0.000 0.213 466 G HA3 0.035 4.027 3.960 0.053 0.000 0.213 466 G C 1.170 176.336 174.900 0.444 0.000 1.142 466 G CA 0.845 46.149 45.100 0.339 0.000 0.793 466 G HN 0.605 nan 8.290 nan 0.000 0.534 467 W N -0.392 120.945 121.300 0.061 0.000 5.217 467 W HA 0.071 4.765 4.660 0.056 0.000 0.176 467 W C 1.273 177.737 176.519 -0.092 0.000 1.081 467 W CA 0.123 57.450 57.345 -0.031 0.000 1.972 467 W CB -0.217 29.189 29.460 -0.090 0.000 0.649 467 W HN 0.034 nan 8.180 nan 0.000 1.057 468 N N 1.667 120.439 118.700 0.120 0.000 2.104 468 N HA -0.165 4.607 4.740 0.053 0.000 0.190 468 N C 1.520 177.000 175.510 -0.050 0.000 1.024 468 N CA 2.033 55.092 53.050 0.014 0.000 0.853 468 N CB -0.540 38.034 38.487 0.146 0.000 1.008 468 N HN 0.109 nan 8.380 nan 0.000 0.424 469 I N 1.521 122.097 120.570 0.011 0.000 2.162 469 I HA -0.097 4.105 4.170 0.053 0.000 0.238 469 I C -0.651 175.414 176.117 -0.087 0.000 1.076 469 I CA 1.086 62.383 61.300 -0.004 0.000 1.353 469 I CB -2.307 35.708 38.000 0.024 0.000 1.063 469 I HN 0.055 nan 8.210 nan 0.000 0.408 470 P HA -0.129 nan 4.420 nan 0.000 0.216 470 P C 1.890 179.002 177.300 -0.312 0.000 1.153 470 P CA 1.501 64.459 63.100 -0.236 0.000 0.848 470 P CB -0.119 31.111 31.700 -0.783 0.000 0.787 471 M N -0.670 118.612 119.600 -0.530 0.000 2.254 471 M HA 0.034 4.546 4.480 0.053 0.000 0.265 471 M C 2.365 178.423 176.300 -0.405 0.000 1.066 471 M CA 1.564 56.476 55.300 -0.646 0.000 1.123 471 M CB -2.234 29.591 32.600 -1.292 0.000 1.388 471 M HN -0.010 nan 8.290 nan 0.000 0.425 472 G N 0.367 108.987 108.800 -0.299 0.000 2.418 472 G HA2 -0.141 3.850 3.960 0.053 0.000 0.217 472 G HA3 -0.141 3.850 3.960 0.053 0.000 0.217 472 G C 1.701 176.537 174.900 -0.107 0.000 1.158 472 G CA 0.421 45.420 45.100 -0.170 0.000 0.771 472 G HN 0.399 nan 8.290 nan 0.000 0.545 473 L N -0.035 121.146 121.223 -0.070 0.000 2.046 473 L HA 0.014 4.385 4.340 0.053 0.000 0.208 473 L C 2.829 179.700 176.870 0.003 0.000 1.077 473 L CA 0.660 55.509 54.840 0.014 0.000 0.747 473 L CB -0.311 41.815 42.059 0.111 0.000 0.896 473 L HN 0.184 nan 8.230 nan 0.000 0.432 474 I N -1.127 119.370 120.570 -0.121 0.000 2.252 474 I HA -0.239 3.963 4.170 0.053 0.000 0.245 474 I C 2.430 178.372 176.117 -0.292 0.000 1.102 474 I CA 0.830 61.918 61.300 -0.353 0.000 1.385 474 I CB -0.136 37.422 38.000 -0.737 0.000 1.064 474 I HN -0.010 nan 8.210 nan 0.000 0.414 475 V N 0.842 120.637 119.914 -0.197 0.000 2.295 475 V HA -0.316 3.836 4.120 0.053 0.000 0.246 475 V C 2.198 178.251 176.094 -0.069 0.000 1.049 475 V CA 2.012 64.252 62.300 -0.100 0.000 1.024 475 V CB -0.824 30.981 31.823 -0.030 0.000 0.648 475 V HN 0.477 nan 8.190 nan 0.000 0.447 476 N N -0.251 118.415 118.700 -0.057 0.000 2.021 476 N HA -0.287 4.485 4.740 0.053 0.000 0.198 476 N C 1.925 177.424 175.510 -0.018 0.000 1.041 476 N CA 2.122 55.154 53.050 -0.029 0.000 0.862 476 N CB -0.125 38.351 38.487 -0.019 0.000 1.048 476 N HN 0.592 nan 8.380 nan 0.000 0.427 477 Q N -0.745 119.047 119.800 -0.014 0.000 2.230 477 Q HA -0.024 4.347 4.340 0.053 0.000 0.202 477 Q C 1.549 177.544 176.000 -0.009 0.000 0.963 477 Q CA 0.979 56.789 55.803 0.011 0.000 0.866 477 Q CB 0.155 28.930 28.738 0.063 0.000 0.931 477 Q HN 0.252 nan 8.270 nan 0.000 0.452 478 T N -1.170 113.354 114.554 -0.049 0.000 3.057 478 T HA 0.098 4.479 4.350 0.053 0.000 0.254 478 T C 0.909 175.599 174.700 -0.016 0.000 1.094 478 T CA 0.719 62.798 62.100 -0.034 0.000 1.088 478 T CB 0.033 68.850 68.868 -0.086 0.000 0.934 478 T HN 0.567 nan 8.240 nan 0.000 0.497 479 G N 1.746 110.534 108.800 -0.020 0.000 2.305 479 G HA2 -0.199 3.792 3.960 0.053 0.000 0.287 479 G HA3 -0.199 3.792 3.960 0.053 0.000 0.287 479 G C 0.098 174.990 174.900 -0.013 0.000 1.036 479 G CA 0.664 45.757 45.100 -0.012 0.000 0.887 479 G HN 0.795 nan 8.290 nan 0.000 0.505 480 S N -2.261 113.427 115.700 -0.020 0.000 2.533 480 S HA 0.441 4.942 4.470 0.053 0.000 0.271 480 S C 0.705 175.290 174.600 -0.025 0.000 1.143 480 S CA 0.105 58.292 58.200 -0.022 0.000 0.891 480 S CB 0.955 64.144 63.200 -0.019 0.000 1.105 480 S HN 0.682 nan 8.310 nan 0.000 0.468 481 c N 3.596 122.171 118.600 -0.041 0.000 2.613 481 c HA 0.473 5.075 4.570 0.053 0.000 0.273 481 c C 1.711 175.652 174.090 -0.248 0.000 1.304 481 c CA 0.404 56.696 56.329 -0.062 0.000 1.702 481 c CB -1.807 40.673 42.510 -0.050 0.000 1.792 481 c HN 0.819 nan 8.230 nan 0.000 0.588 482 A N 0.736 123.445 122.820 -0.184 0.000 3.135 482 A HA 0.374 4.726 4.320 0.053 0.000 0.253 482 A C 0.994 178.474 177.584 -0.173 0.000 1.638 482 A CA -0.422 51.473 52.037 -0.236 0.000 1.295 482 A CB -1.018 17.918 19.000 -0.106 0.000 1.106 482 A HN 0.714 nan 8.150 nan 0.000 0.648 483 F N -0.018 119.928 119.950 -0.007 0.000 2.546 483 F HA -0.081 4.478 4.527 0.053 0.000 0.298 483 F C 1.463 177.308 175.800 0.074 0.000 1.120 483 F CA 0.612 58.586 58.000 -0.043 0.000 1.456 483 F CB -0.197 38.709 39.000 -0.156 0.000 1.088 483 F HN 0.440 nan 8.300 nan 0.000 0.572 484 D N 0.641 121.074 120.400 0.054 0.000 2.349 484 D HA -0.106 4.565 4.640 0.053 0.000 0.224 484 D C 1.098 177.490 176.300 0.153 0.000 1.029 484 D CA 0.531 54.658 54.000 0.212 0.000 0.879 484 D CB -0.261 40.574 40.800 0.059 0.000 0.906 484 D HN 0.560 nan 8.370 nan 0.000 0.528 485 E N -1.458 118.807 120.200 0.109 0.000 2.539 485 E HA 0.123 4.505 4.350 0.053 0.000 0.215 485 E C 0.931 177.581 176.600 0.083 0.000 0.965 485 E CA -0.393 56.054 56.400 0.079 0.000 1.019 485 E CB 0.141 29.854 29.700 0.021 0.000 1.059 485 E HN 0.061 nan 8.360 nan 0.000 0.496 486 F N 0.617 120.528 119.950 -0.066 0.000 2.075 486 F HA -0.011 4.544 4.527 0.046 0.000 0.297 486 F C 0.395 176.031 175.800 -0.273 0.000 1.113 486 F CA 1.112 58.970 58.000 -0.237 0.000 1.218 486 F CB 0.178 38.926 39.000 -0.419 0.000 0.984 486 F HN -0.177 nan 8.300 nan 0.000 0.472 487 F N 0.178 120.225 119.950 0.161 0.000 2.371 487 F HA 0.198 4.752 4.527 0.045 0.000 0.329 487 F C 1.794 177.614 175.800 0.033 0.000 1.107 487 F CA -0.043 57.997 58.000 0.066 0.000 1.137 487 F CB 0.783 39.921 39.000 0.229 0.000 1.214 487 F HN -0.082 nan 8.300 nan 0.000 0.536 488 S N 0.395 116.212 115.700 0.195 0.000 2.371 488 S HA 0.016 4.517 4.470 0.053 0.000 0.224 488 S C 0.255 174.935 174.600 0.134 0.000 1.029 488 S CA 0.598 58.863 58.200 0.108 0.000 0.978 488 S CB -0.165 63.068 63.200 0.055 0.000 0.833 488 S HN 0.725 nan 8.310 nan 0.000 0.466 489 Q N -0.481 119.415 119.800 0.161 0.000 2.391 489 Q HA 0.703 5.074 4.340 0.053 0.000 0.279 489 Q C -1.680 174.409 176.000 0.147 0.000 1.028 489 Q CA -0.545 55.340 55.803 0.136 0.000 0.836 489 Q CB 2.581 31.368 28.738 0.082 0.000 1.414 489 Q HN 0.315 nan 8.270 nan 0.000 0.397 490 S N 0.024 115.817 115.700 0.156 0.000 2.638 490 S HA 0.537 5.038 4.470 0.053 0.000 0.274 490 S C -1.634 173.061 174.600 0.159 0.000 1.157 490 S CA -0.622 57.680 58.200 0.170 0.000 0.826 490 S CB 1.805 65.178 63.200 0.288 0.000 1.139 490 S HN 0.704 nan 8.310 nan 0.000 0.474 491 c N 2.363 121.070 118.600 0.179 0.000 2.291 491 c HA 0.835 5.437 4.570 0.053 0.000 0.322 491 c C -0.098 174.149 174.090 0.261 0.000 1.205 491 c CA -0.202 56.238 56.329 0.186 0.000 1.495 491 c CB -1.186 41.421 42.510 0.162 0.000 2.127 491 c HN 0.890 nan 8.230 nan 0.000 0.452 492 A N 7.923 130.861 122.820 0.197 0.000 2.893 492 A HA 0.635 4.986 4.320 0.053 0.000 0.333 492 A C -2.783 174.827 177.584 0.044 0.000 1.152 492 A CA -1.088 51.030 52.037 0.134 0.000 0.782 492 A CB 0.250 19.254 19.000 0.007 0.000 1.108 492 A HN 0.692 nan 8.150 nan 0.000 0.469 493 P HA 0.219 nan 4.420 nan 0.000 0.261 493 P C 1.235 178.556 177.300 0.034 0.000 1.173 493 P CA 2.365 65.540 63.100 0.123 0.000 0.760 493 P CB 0.725 32.606 31.700 0.302 0.000 0.783 494 G N 1.278 110.083 108.800 0.008 0.000 2.213 494 G HA2 -0.105 3.886 3.960 0.053 0.000 0.226 494 G HA3 -0.105 3.886 3.960 0.053 0.000 0.226 494 G C 0.433 175.286 174.900 -0.079 0.000 0.992 494 G CA 0.029 45.108 45.100 -0.036 0.000 0.632 494 G HN 0.831 nan 8.290 nan 0.000 0.511 495 A N -0.035 122.735 122.820 -0.083 0.000 2.240 495 A HA 0.611 4.962 4.320 0.053 0.000 0.292 495 A C 0.264 177.849 177.584 0.003 0.000 1.121 495 A CA 0.538 52.543 52.037 -0.054 0.000 0.851 495 A CB 0.291 19.267 19.000 -0.039 0.000 1.167 495 A HN 0.530 nan 8.150 nan 0.000 0.503 496 D N -0.351 120.065 120.400 0.026 0.000 2.382 496 D HA 0.232 4.904 4.640 0.053 0.000 0.259 496 D C -1.769 174.553 176.300 0.038 0.000 1.224 496 D CA -1.638 52.381 54.000 0.032 0.000 0.894 496 D CB 0.877 41.700 40.800 0.039 0.000 1.127 496 D HN 0.028 nan 8.370 nan 0.000 0.487 497 P HA -0.159 nan 4.420 nan 0.000 0.219 497 P C 0.733 178.056 177.300 0.038 0.000 1.146 497 P CA 1.472 64.593 63.100 0.035 0.000 0.808 497 P CB -0.005 31.710 31.700 0.025 0.000 0.779 498 K N -0.880 119.541 120.400 0.035 0.000 2.444 498 K HA 0.125 4.477 4.320 0.053 0.000 0.193 498 K C 0.609 177.236 176.600 0.044 0.000 1.024 498 K CA -0.004 56.304 56.287 0.036 0.000 1.077 498 K CB -0.126 32.391 32.500 0.028 0.000 0.833 498 K HN 0.097 nan 8.250 nan 0.000 0.517 499 S N 1.215 116.947 115.700 0.054 0.000 2.652 499 S HA 0.159 4.660 4.470 0.053 0.000 0.270 499 S C 1.039 175.688 174.600 0.082 0.000 1.243 499 S CA -0.873 57.367 58.200 0.067 0.000 0.999 499 S CB 1.606 64.854 63.200 0.080 0.000 0.973 499 S HN 0.483 nan 8.310 nan 0.000 0.544 500 R N 0.359 120.915 120.500 0.093 0.000 2.237 500 R HA 0.084 4.456 4.340 0.053 0.000 0.219 500 R C 1.535 177.921 176.300 0.142 0.000 1.080 500 R CA 1.037 57.202 56.100 0.108 0.000 0.995 500 R CB -0.898 29.467 30.300 0.107 0.000 0.875 500 R HN 0.644 nan 8.270 nan 0.000 0.462 501 L N 0.002 121.321 121.223 0.160 0.000 2.362 501 L HA -0.093 4.278 4.340 0.053 0.000 0.219 501 L C 1.309 178.264 176.870 0.143 0.000 1.134 501 L CA 0.507 55.458 54.840 0.186 0.000 0.807 501 L CB 0.003 42.184 42.059 0.203 0.000 0.927 501 L HN 0.405 nan 8.230 nan 0.000 0.447 502 c N -1.418 117.249 118.600 0.112 0.000 3.183 502 c HA 0.326 4.928 4.570 0.053 0.000 0.285 502 c C 2.618 176.767 174.090 0.097 0.000 1.313 502 c CA -0.154 56.235 56.329 0.100 0.000 1.711 502 c CB -0.356 42.198 42.510 0.074 0.000 2.135 502 c HN 0.525 nan 8.230 nan 0.000 0.651 503 A N 0.642 123.520 122.820 0.096 0.000 2.019 503 A HA -0.088 4.264 4.320 0.053 0.000 0.219 503 A C 1.709 179.343 177.584 0.084 0.000 1.164 503 A CA 1.626 53.712 52.037 0.081 0.000 0.644 503 A CB -0.251 18.793 19.000 0.075 0.000 0.805 503 A HN 0.441 nan 8.150 nan 0.000 0.449 504 L N -0.708 120.572 121.223 0.094 0.000 2.529 504 L HA 0.138 4.510 4.340 0.053 0.000 0.223 504 L C 0.832 177.808 176.870 0.177 0.000 1.113 504 L CA -0.174 54.721 54.840 0.091 0.000 0.861 504 L CB -1.013 41.066 42.059 0.033 0.000 1.012 504 L HN 0.331 nan 8.230 nan 0.000 0.461 505 c N -0.414 118.298 118.600 0.186 0.000 2.689 505 c HA 0.396 4.997 4.570 0.053 0.000 0.409 505 c C 1.752 175.941 174.090 0.165 0.000 1.293 505 c CA 0.117 56.590 56.329 0.240 0.000 2.136 505 c CB 0.584 43.189 42.510 0.159 0.000 2.719 505 c HN 0.551 nan 8.230 nan 0.000 0.644 506 A N 1.288 124.154 122.820 0.077 0.000 2.419 506 A HA 0.585 4.937 4.320 0.053 0.000 0.233 506 A C 1.053 178.599 177.584 -0.063 0.000 1.217 506 A CA 0.950 52.973 52.037 -0.023 0.000 0.944 506 A CB -0.671 18.226 19.000 -0.171 0.000 1.025 506 A HN 2.104 nan 8.150 nan 0.000 0.524 507 G N 0.862 109.627 108.800 -0.058 0.000 2.645 507 G HA2 -0.076 3.916 3.960 0.053 0.000 0.239 507 G HA3 -0.076 3.916 3.960 0.053 0.000 0.239 507 G C -0.392 174.456 174.900 -0.086 0.000 1.331 507 G CA 0.091 45.160 45.100 -0.053 0.000 0.890 507 G HN 1.075 nan 8.290 nan 0.000 0.572 508 D N -0.523 119.841 120.400 -0.060 0.000 2.432 508 D HA 0.440 5.112 4.640 0.053 0.000 0.258 508 D C 1.297 177.566 176.300 -0.051 0.000 1.146 508 D CA 0.237 54.202 54.000 -0.057 0.000 1.015 508 D CB 0.330 41.106 40.800 -0.040 0.000 1.107 508 D HN 0.617 nan 8.370 nan 0.000 0.529 509 D N -1.264 119.112 120.400 -0.040 0.000 2.417 509 D HA -0.224 4.448 4.640 0.053 0.000 0.225 509 D C 1.003 177.291 176.300 -0.021 0.000 0.983 509 D CA 1.145 55.127 54.000 -0.029 0.000 0.949 509 D CB -0.287 40.503 40.800 -0.015 0.000 0.879 509 D HN 0.500 nan 8.370 nan 0.000 0.520 510 Q N -1.257 118.531 119.800 -0.021 0.000 2.217 510 Q HA 0.249 4.621 4.340 0.053 0.000 0.217 510 Q C 0.974 176.965 176.000 -0.015 0.000 0.844 510 Q CA 0.314 56.109 55.803 -0.014 0.000 0.957 510 Q CB 0.906 29.637 28.738 -0.012 0.000 1.127 510 Q HN 0.464 nan 8.270 nan 0.000 0.503 511 G N 1.140 109.927 108.800 -0.022 0.000 2.159 511 G HA2 -0.250 3.742 3.960 0.053 0.000 0.256 511 G HA3 -0.250 3.742 3.960 0.053 0.000 0.256 511 G C 0.124 175.015 174.900 -0.015 0.000 0.977 511 G CA 0.109 45.198 45.100 -0.018 0.000 0.652 511 G HN 0.228 nan 8.290 nan 0.000 0.531 512 L N -0.444 120.768 121.223 -0.018 0.000 2.431 512 L HA 0.564 4.935 4.340 0.053 0.000 0.260 512 L C 0.979 177.837 176.870 -0.021 0.000 1.098 512 L CA -0.238 54.593 54.840 -0.016 0.000 0.800 512 L CB 0.548 42.597 42.059 -0.017 0.000 1.210 512 L HN 0.063 nan 8.230 nan 0.000 0.465 513 D N 0.203 120.592 120.400 -0.019 0.000 2.907 513 D HA -0.169 4.503 4.640 0.053 0.000 0.226 513 D C 0.198 176.488 176.300 -0.017 0.000 1.141 513 D CA 0.925 54.911 54.000 -0.023 0.000 0.779 513 D CB -0.654 40.125 40.800 -0.036 0.000 1.095 513 D HN 0.487 nan 8.370 nan 0.000 0.430 514 K N -0.301 120.096 120.400 -0.006 0.000 2.472 514 K HA 0.136 4.487 4.320 0.053 0.000 0.280 514 K C 0.987 177.599 176.600 0.020 0.000 1.028 514 K CA 0.695 56.988 56.287 0.009 0.000 1.045 514 K CB 0.264 32.775 32.500 0.018 0.000 0.902 514 K HN 0.429 nan 8.250 nan 0.000 0.478 515 c N 2.612 121.236 118.600 0.039 0.000 4.400 515 c HA -0.171 4.430 4.570 0.053 0.000 0.275 515 c C 0.459 174.570 174.090 0.035 0.000 1.391 515 c CA 0.333 56.695 56.329 0.056 0.000 1.816 515 c CB -2.642 39.900 42.510 0.054 0.000 1.404 515 c HN 0.672 nan 8.230 nan 0.000 0.754 516 V N -0.597 119.318 119.914 0.002 0.000 2.715 516 V HA 0.490 4.641 4.120 0.053 0.000 0.299 516 V C -1.282 174.779 176.094 -0.054 0.000 1.054 516 V CA -0.681 61.599 62.300 -0.033 0.000 1.077 516 V CB 0.674 32.458 31.823 -0.066 0.000 0.972 516 V HN 0.359 nan 8.190 nan 0.000 0.484 517 P HA 0.258 nan 4.420 nan 0.000 0.220 517 P C -0.979 175.990 177.300 -0.552 0.000 1.806 517 P CA 0.185 63.243 63.100 -0.069 0.000 0.976 517 P CB -0.639 31.119 31.700 0.098 0.000 1.952 518 N N -1.626 116.565 118.700 -0.848 0.000 2.934 518 N HA 0.128 4.900 4.740 0.053 0.000 0.253 518 N C 0.543 175.580 175.510 -0.789 0.000 1.466 518 N CA -0.789 51.687 53.050 -0.958 0.000 0.858 518 N CB 0.112 38.359 38.487 -0.399 0.000 1.459 518 N HN -0.195 nan 8.380 nan 0.000 0.532 519 S N -0.855 114.607 115.700 -0.397 0.000 2.547 519 S HA -0.051 4.451 4.470 0.053 0.000 0.235 519 S C 0.970 175.556 174.600 -0.024 0.000 0.980 519 S CA 0.357 58.538 58.200 -0.032 0.000 0.941 519 S CB -0.477 62.785 63.200 0.103 0.000 0.763 519 S HN 0.572 nan 8.310 nan 0.000 0.532 520 K N 0.928 121.277 120.400 -0.084 0.000 2.147 520 K HA -0.049 4.303 4.320 0.053 0.000 0.205 520 K C 0.840 177.410 176.600 -0.051 0.000 1.049 520 K CA 1.146 57.399 56.287 -0.056 0.000 0.936 520 K CB -0.167 32.293 32.500 -0.067 0.000 0.722 520 K HN 0.523 nan 8.250 nan 0.000 0.446 521 E N 2.152 122.323 120.200 -0.048 0.000 2.299 521 E HA -0.051 4.331 4.350 0.053 0.000 0.272 521 E C 0.691 177.275 176.600 -0.026 0.000 1.043 521 E CA 0.201 56.589 56.400 -0.020 0.000 0.895 521 E CB 1.159 30.884 29.700 0.042 0.000 1.011 521 E HN 0.000 nan 8.360 nan 0.000 0.432 522 K N 3.648 123.942 120.400 -0.177 0.000 2.089 522 K HA -0.213 4.139 4.320 0.053 0.000 0.210 522 K C 0.152 176.567 176.600 -0.309 0.000 1.048 522 K CA 1.474 57.551 56.287 -0.349 0.000 0.926 522 K CB -0.111 31.974 32.500 -0.693 0.000 0.714 522 K HN 0.625 nan 8.250 nan 0.000 0.448 523 Y N -0.544 119.764 120.300 0.012 0.000 2.683 523 Y HA 0.143 4.727 4.550 0.056 0.000 0.297 523 Y C -0.341 175.603 175.900 0.073 0.000 1.147 523 Y CA -1.091 57.007 58.100 -0.004 0.000 1.274 523 Y CB -0.699 37.747 38.460 -0.024 0.000 1.143 523 Y HN 0.050 nan 8.280 nan 0.000 0.527 524 Y N 1.018 121.378 120.300 0.100 0.000 2.304 524 Y HA 0.544 5.127 4.550 0.056 0.000 0.327 524 Y C 0.868 176.825 175.900 0.094 0.000 1.209 524 Y CA 0.419 58.573 58.100 0.089 0.000 1.299 524 Y CB 0.480 38.974 38.460 0.056 0.000 1.249 524 Y HN 0.413 nan 8.280 nan 0.000 0.519 525 G N 3.626 111.898 108.800 -0.881 0.000 2.796 525 G HA2 -0.324 3.668 3.960 0.053 0.000 0.571 525 G HA3 -0.324 3.668 3.960 0.053 0.000 0.571 525 G C -0.251 174.517 174.900 -0.220 0.000 1.370 525 G CA -0.018 44.657 45.100 -0.709 0.000 0.856 525 G HN 0.744 nan 8.290 nan 0.000 0.538 526 Y N 0.261 120.528 120.300 -0.056 0.000 2.128 526 Y HA -0.123 4.457 4.550 0.051 0.000 0.284 526 Y C 3.456 179.412 175.900 0.093 0.000 1.154 526 Y CA 2.663 60.776 58.100 0.021 0.000 1.149 526 Y CB -0.989 37.468 38.460 -0.007 0.000 0.976 526 Y HN 0.612 nan 8.280 nan 0.000 0.505 527 T N -0.689 114.039 114.554 0.290 0.000 2.777 527 T HA -0.123 4.258 4.350 0.053 0.000 0.266 527 T C 2.280 177.109 174.700 0.216 0.000 1.040 527 T CA 1.349 63.649 62.100 0.334 0.000 1.141 527 T CB -0.971 68.113 68.868 0.360 0.000 0.868 527 T HN 0.574 nan 8.240 nan 0.000 0.444 528 G N 1.192 110.075 108.800 0.137 0.000 2.446 528 G HA2 -0.086 3.906 3.960 0.053 0.000 0.217 528 G HA3 -0.086 3.906 3.960 0.053 0.000 0.217 528 G C 1.817 176.779 174.900 0.102 0.000 1.168 528 G CA 0.935 46.098 45.100 0.104 0.000 0.771 528 G HN 0.578 nan 8.290 nan 0.000 0.551 529 A N 0.086 122.961 122.820 0.091 0.000 1.930 529 A HA 0.135 4.486 4.320 0.053 0.000 0.217 529 A C 2.163 179.767 177.584 0.033 0.000 1.175 529 A CA 1.461 53.526 52.037 0.047 0.000 0.627 529 A CB -0.488 18.560 19.000 0.080 0.000 0.815 529 A HN 0.367 nan 8.150 nan 0.000 0.443 530 F N 0.600 120.536 119.950 -0.025 0.000 2.186 530 F HA -0.074 4.479 4.527 0.044 0.000 0.299 530 F C 2.280 178.030 175.800 -0.084 0.000 1.090 530 F CA 1.614 59.596 58.000 -0.030 0.000 1.307 530 F CB -0.263 38.767 39.000 0.049 0.000 1.019 530 F HN 0.209 nan 8.300 nan 0.000 0.489 531 R N -0.441 119.854 120.500 -0.342 0.000 2.096 531 R HA -0.222 4.150 4.340 0.053 0.000 0.235 531 R C 2.599 178.620 176.300 -0.465 0.000 1.127 531 R CA 1.620 57.265 56.100 -0.759 0.000 0.968 531 R CB -1.171 28.387 30.300 -1.237 0.000 0.861 531 R HN 0.535 nan 8.270 nan 0.000 0.440 532 c N 0.505 118.819 118.600 -0.477 0.000 2.425 532 c HA -0.078 4.523 4.570 0.053 0.000 0.277 532 c C 2.494 176.304 174.090 -0.468 0.000 1.280 532 c CA 0.810 56.662 56.329 -0.795 0.000 1.744 532 c CB -1.026 41.007 42.510 -0.795 0.000 1.989 532 c HN 0.646 nan 8.230 nan 0.000 0.491 533 L N 2.002 123.011 121.223 -0.357 0.000 2.068 533 L HA 0.246 4.618 4.340 0.053 0.000 0.204 533 L C 2.684 179.431 176.870 -0.205 0.000 1.076 533 L CA 2.370 57.057 54.840 -0.255 0.000 0.753 533 L CB -1.024 40.913 42.059 -0.203 0.000 0.910 533 L HN 0.288 nan 8.230 nan 0.000 0.439 534 A N -0.742 121.901 122.820 -0.295 0.000 1.978 534 A HA -0.223 4.129 4.320 0.053 0.000 0.220 534 A C 2.082 179.644 177.584 -0.037 0.000 1.170 534 A CA 1.976 53.951 52.037 -0.104 0.000 0.636 534 A CB -0.616 18.345 19.000 -0.066 0.000 0.810 534 A HN 0.657 nan 8.150 nan 0.000 0.448 535 E N -0.639 119.505 120.200 -0.093 0.000 2.479 535 E HA 0.033 4.414 4.350 0.053 0.000 0.193 535 E C -0.580 175.976 176.600 -0.073 0.000 1.049 535 E CA 0.158 56.531 56.400 -0.045 0.000 0.870 535 E CB 0.133 29.815 29.700 -0.030 0.000 0.944 535 E HN 0.460 nan 8.360 nan 0.000 0.492 536 D N -0.289 120.047 120.400 -0.107 0.000 2.945 536 D HA -0.165 4.507 4.640 0.053 0.000 0.225 536 D C 0.956 177.189 176.300 -0.111 0.000 1.158 536 D CA 0.389 54.329 54.000 -0.100 0.000 0.805 536 D CB -1.378 39.382 40.800 -0.068 0.000 1.098 536 D HN 0.142 nan 8.370 nan 0.000 0.426 537 V N -0.579 119.231 119.914 -0.173 0.000 2.407 537 V HA 0.040 4.191 4.120 0.053 0.000 0.245 537 V C 1.784 177.777 176.094 -0.169 0.000 1.041 537 V CA 1.965 64.158 62.300 -0.179 0.000 1.040 537 V CB 0.175 31.806 31.823 -0.320 0.000 0.671 537 V HN 0.381 nan 8.190 nan 0.000 0.455 538 G N -1.380 107.295 108.800 -0.209 0.000 2.537 538 G HA2 0.376 4.368 3.960 0.053 0.000 0.323 538 G HA3 0.376 4.368 3.960 0.053 0.000 0.323 538 G C -0.219 174.593 174.900 -0.145 0.000 1.207 538 G CA -0.200 44.794 45.100 -0.175 0.000 0.976 538 G HN 0.111 nan 8.290 nan 0.000 0.487 539 D N -1.252 119.073 120.400 -0.125 0.000 2.271 539 D HA 0.024 4.696 4.640 0.053 0.000 0.206 539 D C 0.535 176.762 176.300 -0.122 0.000 0.967 539 D CA 0.862 54.805 54.000 -0.095 0.000 0.867 539 D CB 1.149 41.919 40.800 -0.050 0.000 0.960 539 D HN 0.118 nan 8.370 nan 0.000 0.509 540 V N -0.098 119.684 119.914 -0.220 0.000 2.888 540 V HA 0.671 4.822 4.120 0.053 0.000 0.309 540 V C -1.746 174.047 176.094 -0.503 0.000 1.114 540 V CA -0.764 61.331 62.300 -0.341 0.000 0.940 540 V CB 2.038 33.613 31.823 -0.413 0.000 1.021 540 V HN 0.049 nan 8.190 nan 0.000 0.426 541 A N 5.479 128.021 122.820 -0.463 0.000 2.355 541 A HA 0.888 5.240 4.320 0.053 0.000 0.317 541 A C -1.389 175.925 177.584 -0.450 0.000 1.094 541 A CA -0.385 51.427 52.037 -0.376 0.000 0.764 541 A CB 1.078 20.027 19.000 -0.085 0.000 1.230 541 A HN 0.740 nan 8.150 nan 0.000 0.448 542 F N 2.724 122.651 119.950 -0.039 0.000 2.308 542 F HA 0.501 5.058 4.527 0.051 0.000 0.370 542 F C 0.657 176.536 175.800 0.131 0.000 1.100 542 F CA -0.250 57.782 58.000 0.054 0.000 1.108 542 F CB 1.374 40.384 39.000 0.018 0.000 1.293 542 F HN 0.554 nan 8.300 nan 0.000 0.478 543 V N 0.048 120.143 119.914 0.302 0.000 3.247 543 V HA 0.687 4.839 4.120 0.053 0.000 0.310 543 V C -0.889 175.371 176.094 0.275 0.000 1.409 543 V CA -1.320 61.175 62.300 0.326 0.000 1.013 543 V CB 1.896 33.860 31.823 0.235 0.000 1.118 543 V HN 0.471 nan 8.190 nan 0.000 0.480 544 K N -0.391 120.088 120.400 0.131 0.000 2.295 544 K HA 0.522 4.874 4.320 0.053 0.000 0.239 544 K C 0.576 177.155 176.600 -0.036 0.000 0.991 544 K CA -0.056 56.256 56.287 0.042 0.000 0.845 544 K CB 1.733 34.136 32.500 -0.162 0.000 1.197 544 K HN 0.644 nan 8.250 nan 0.000 0.441 545 N N 1.013 119.718 118.700 0.009 0.000 2.104 545 N HA -0.229 4.542 4.740 0.053 0.000 0.190 545 N C 0.535 176.076 175.510 0.051 0.000 1.024 545 N CA 2.401 55.481 53.050 0.050 0.000 0.853 545 N CB -0.214 38.304 38.487 0.052 0.000 1.008 545 N HN 0.721 nan 8.380 nan 0.000 0.424 546 D N -1.279 119.069 120.400 -0.086 0.000 2.149 546 D HA -0.121 4.550 4.640 0.053 0.000 0.198 546 D C 1.656 177.886 176.300 -0.117 0.000 0.990 546 D CA 1.649 55.582 54.000 -0.111 0.000 0.839 546 D CB -0.415 40.245 40.800 -0.234 0.000 0.948 546 D HN 0.303 nan 8.370 nan 0.000 0.460 547 T N 0.148 114.563 114.554 -0.233 0.000 2.720 547 T HA -0.158 4.223 4.350 0.053 0.000 0.268 547 T C 2.187 176.580 174.700 -0.511 0.000 1.037 547 T CA 0.909 62.832 62.100 -0.295 0.000 1.144 547 T CB -0.452 68.266 68.868 -0.251 0.000 0.864 547 T HN 0.011 nan 8.240 nan 0.000 0.444 548 V N -0.108 119.450 119.914 -0.593 0.000 2.287 548 V HA -0.203 3.948 4.120 0.053 0.000 0.248 548 V C 2.164 177.940 176.094 -0.530 0.000 1.053 548 V CA 1.635 63.418 62.300 -0.860 0.000 1.027 548 V CB -0.849 30.613 31.823 -0.602 0.000 0.646 548 V HN 0.586 nan 8.190 nan 0.000 0.447 549 W N 0.377 121.495 121.300 -0.304 0.000 2.363 549 W HA -0.084 4.600 4.660 0.040 0.000 0.296 549 W C 2.489 178.906 176.519 -0.170 0.000 1.212 549 W CA 1.255 58.488 57.345 -0.187 0.000 1.260 549 W CB -0.401 28.972 29.460 -0.144 0.000 1.131 549 W HN 0.260 nan 8.180 nan 0.000 0.530 550 E N -0.503 119.703 120.200 0.010 0.000 2.358 550 E HA -0.071 4.310 4.350 0.053 0.000 0.195 550 E C 0.952 177.516 176.600 -0.060 0.000 1.010 550 E CA 0.560 56.946 56.400 -0.024 0.000 0.856 550 E CB -0.191 29.483 29.700 -0.043 0.000 0.795 550 E HN 0.305 nan 8.360 nan 0.000 0.504 551 N N 0.826 119.457 118.700 -0.116 0.000 2.282 551 N HA 0.037 4.809 4.740 0.053 0.000 0.240 551 N C -0.429 175.060 175.510 -0.034 0.000 1.182 551 N CA 0.273 53.280 53.050 -0.073 0.000 0.874 551 N CB 1.285 39.825 38.487 0.089 0.000 1.126 551 N HN 0.072 nan 8.380 nan 0.000 0.516 552 T N -2.887 111.629 114.554 -0.064 0.000 2.865 552 T HA 0.349 4.730 4.350 0.053 0.000 0.294 552 T C 0.060 174.741 174.700 -0.033 0.000 1.119 552 T CA -0.588 61.499 62.100 -0.021 0.000 1.007 552 T CB 1.578 70.418 68.868 -0.045 0.000 1.225 552 T HN -0.063 nan 8.240 nan 0.000 0.515 553 N N 0.185 118.878 118.700 -0.013 0.000 2.727 553 N HA -0.142 4.630 4.740 0.053 0.000 0.249 553 N C 1.106 176.609 175.510 -0.012 0.000 1.048 553 N CA 2.016 55.058 53.050 -0.013 0.000 0.714 553 N CB -1.524 36.950 38.487 -0.020 0.000 0.959 553 N HN 1.718 nan 8.380 nan 0.000 0.544 554 G N -1.408 107.378 108.800 -0.024 0.000 2.179 554 G HA2 -0.375 3.617 3.960 0.053 0.000 0.260 554 G HA3 -0.375 3.617 3.960 0.053 0.000 0.260 554 G C 0.799 175.678 174.900 -0.034 0.000 0.977 554 G CA 0.515 45.597 45.100 -0.030 0.000 0.641 554 G HN 0.452 nan 8.290 nan 0.000 0.533 555 E N 0.058 120.239 120.200 -0.031 0.000 2.204 555 E HA 0.051 4.433 4.350 0.053 0.000 0.194 555 E C 1.270 177.840 176.600 -0.050 0.000 0.989 555 E CA 1.141 57.526 56.400 -0.026 0.000 0.824 555 E CB 0.133 29.829 29.700 -0.006 0.000 0.756 555 E HN 0.503 nan 8.360 nan 0.000 0.477 556 S N -0.666 114.982 115.700 -0.087 0.000 2.482 556 S HA 0.248 4.749 4.470 0.053 0.000 0.303 556 S C 0.454 174.967 174.600 -0.144 0.000 1.091 556 S CA -0.471 57.653 58.200 -0.128 0.000 1.057 556 S CB 1.832 64.906 63.200 -0.209 0.000 1.031 556 S HN -0.053 nan 8.310 nan 0.000 0.485 557 T N 3.105 117.588 114.554 -0.118 0.000 3.086 557 T HA 0.413 4.795 4.350 0.053 0.000 0.250 557 T C 0.640 175.267 174.700 -0.121 0.000 1.074 557 T CA 0.374 62.416 62.100 -0.096 0.000 0.988 557 T CB -0.513 68.323 68.868 -0.052 0.000 0.988 557 T HN 0.811 nan 8.240 nan 0.000 0.530 558 A N 1.450 124.152 122.820 -0.197 0.000 2.498 558 A HA 0.231 4.583 4.320 0.053 0.000 0.239 558 A C 1.142 178.562 177.584 -0.274 0.000 1.068 558 A CA 0.235 52.134 52.037 -0.229 0.000 0.766 558 A CB 0.054 18.840 19.000 -0.357 0.000 1.003 558 A HN 0.690 nan 8.150 nan 0.000 0.497 559 D N 1.441 121.785 120.400 -0.093 0.000 2.172 559 D HA -0.273 4.398 4.640 0.053 0.000 0.196 559 D C 1.448 177.776 176.300 0.045 0.000 0.999 559 D CA 1.895 55.895 54.000 0.000 0.000 0.856 559 D CB -0.312 40.542 40.800 0.089 0.000 0.934 559 D HN 0.873 nan 8.370 nan 0.000 0.453 560 W N 0.410 121.742 121.300 0.053 0.000 2.770 560 W HA 0.416 5.105 4.660 0.048 0.000 0.256 560 W C 1.212 177.770 176.519 0.065 0.000 1.291 560 W CA 0.419 57.797 57.345 0.056 0.000 1.396 560 W CB -0.219 29.282 29.460 0.068 0.000 1.114 560 W HN 0.109 nan 8.180 nan 0.000 0.637 561 A N 0.631 123.084 122.820 -0.612 0.000 2.390 561 A HA 0.139 4.491 4.320 0.053 0.000 0.232 561 A C 1.974 179.409 177.584 -0.247 0.000 1.233 561 A CA -0.221 51.472 52.037 -0.574 0.000 0.907 561 A CB -0.180 18.111 19.000 -1.182 0.000 0.967 561 A HN 0.074 nan 8.150 nan 0.000 0.512 562 K N 0.611 120.902 120.400 -0.180 0.000 2.001 562 K HA -0.125 4.227 4.320 0.053 0.000 0.214 562 K C 0.509 177.084 176.600 -0.042 0.000 1.050 562 K CA 1.486 57.716 56.287 -0.095 0.000 0.934 562 K CB -0.094 32.372 32.500 -0.056 0.000 0.718 562 K HN 0.369 nan 8.250 nan 0.000 0.443 563 N N 0.828 119.521 118.700 -0.011 0.000 2.276 563 N HA 0.090 4.861 4.740 0.053 0.000 0.212 563 N C -0.351 175.183 175.510 0.040 0.000 1.127 563 N CA 0.124 53.181 53.050 0.011 0.000 0.834 563 N CB 0.323 38.819 38.487 0.016 0.000 1.014 563 N HN 0.105 nan 8.380 nan 0.000 0.491 564 L N 0.924 122.186 121.223 0.066 0.000 2.331 564 L HA 0.243 4.614 4.340 0.053 0.000 0.278 564 L C 0.762 177.717 176.870 0.142 0.000 1.106 564 L CA -0.007 54.932 54.840 0.165 0.000 0.824 564 L CB 0.772 42.999 42.059 0.281 0.000 1.142 564 L HN -0.251 nan 8.230 nan 0.000 0.443 565 K N 3.244 123.742 120.400 0.162 0.000 2.292 565 K HA 0.288 4.640 4.320 0.053 0.000 0.257 565 K C 0.657 177.363 176.600 0.177 0.000 0.940 565 K CA -0.563 55.783 56.287 0.098 0.000 0.811 565 K CB 1.816 34.333 32.500 0.028 0.000 1.120 565 K HN 0.495 nan 8.250 nan 0.000 0.428 566 R N 1.154 121.692 120.500 0.063 0.000 2.119 566 R HA -0.160 4.212 4.340 0.053 0.000 0.246 566 R C 1.336 177.676 176.300 0.066 0.000 1.146 566 R CA 1.569 57.671 56.100 0.004 0.000 0.962 566 R CB 0.167 30.299 30.300 -0.281 0.000 0.863 566 R HN 0.570 nan 8.270 nan 0.000 0.442 567 E N 0.477 120.681 120.200 0.006 0.000 2.338 567 E HA -0.143 4.239 4.350 0.053 0.000 0.197 567 E C 0.517 177.096 176.600 -0.034 0.000 1.007 567 E CA 0.884 57.278 56.400 -0.011 0.000 0.849 567 E CB -0.022 29.664 29.700 -0.023 0.000 0.774 567 E HN 0.278 nan 8.360 nan 0.000 0.506 568 D N -0.791 119.562 120.400 -0.079 0.000 2.349 568 D HA 0.014 4.686 4.640 0.053 0.000 0.224 568 D C -0.320 175.671 176.300 -0.515 0.000 1.029 568 D CA 0.300 54.120 54.000 -0.300 0.000 0.879 568 D CB -0.120 40.432 40.800 -0.414 0.000 0.906 568 D HN 0.036 nan 8.370 nan 0.000 0.528 569 F N 0.135 120.081 119.950 -0.007 0.000 2.561 569 F HA 0.489 5.037 4.527 0.035 0.000 0.321 569 F C 0.698 176.499 175.800 0.003 0.000 1.065 569 F CA -0.963 57.047 58.000 0.015 0.000 0.934 569 F CB 1.671 40.709 39.000 0.063 0.000 1.215 569 F HN -0.515 nan 8.300 nan 0.000 0.471 570 R N 1.944 122.569 120.500 0.208 0.000 2.744 570 R HA 0.581 4.953 4.340 0.053 0.000 0.279 570 R C -1.355 175.027 176.300 0.136 0.000 0.977 570 R CA -0.960 55.219 56.100 0.130 0.000 0.906 570 R CB 2.365 32.715 30.300 0.082 0.000 1.197 570 R HN 0.627 nan 8.270 nan 0.000 0.463 571 L N 3.159 124.449 121.223 0.111 0.000 2.312 571 L HA 0.460 4.831 4.340 0.053 0.000 0.281 571 L C 0.176 177.112 176.870 0.110 0.000 1.070 571 L CA -0.654 54.252 54.840 0.109 0.000 0.805 571 L CB 0.730 42.849 42.059 0.099 0.000 1.174 571 L HN 0.264 nan 8.230 nan 0.000 0.434 572 L N 2.670 123.978 121.223 0.140 0.000 2.265 572 L HA 0.338 4.710 4.340 0.053 0.000 0.288 572 L C -0.397 176.540 176.870 0.112 0.000 1.058 572 L CA -0.460 54.487 54.840 0.179 0.000 0.809 572 L CB 1.170 43.418 42.059 0.316 0.000 1.179 572 L HN 0.689 nan 8.230 nan 0.000 0.429 573 c N 3.253 121.887 118.600 0.058 0.000 2.364 573 c HA 0.274 4.875 4.570 0.053 0.000 0.356 573 c C 1.947 175.957 174.090 -0.133 0.000 1.201 573 c CA -0.784 55.511 56.329 -0.057 0.000 2.227 573 c CB 1.188 43.669 42.510 -0.048 0.000 2.387 573 c HN 0.816 nan 8.230 nan 0.000 0.546 574 L N 1.484 122.525 121.223 -0.303 0.000 2.275 574 L HA -0.106 4.266 4.340 0.053 0.000 0.215 574 L C 1.866 178.626 176.870 -0.184 0.000 1.119 574 L CA 1.280 55.852 54.840 -0.447 0.000 0.790 574 L CB -0.421 41.358 42.059 -0.467 0.000 0.919 574 L HN 0.813 nan 8.230 nan 0.000 0.443 575 D N -0.611 119.732 120.400 -0.095 0.000 2.324 575 D HA 0.025 4.697 4.640 0.053 0.000 0.235 575 D C 1.444 177.766 176.300 0.036 0.000 1.095 575 D CA 0.725 54.711 54.000 -0.024 0.000 0.871 575 D CB 0.103 40.885 40.800 -0.030 0.000 0.906 575 D HN 0.236 nan 8.370 nan 0.000 0.522 576 G N -0.099 108.751 108.800 0.085 0.000 2.175 576 G HA2 -0.273 3.718 3.960 0.053 0.000 0.244 576 G HA3 -0.273 3.718 3.960 0.053 0.000 0.244 576 G C 0.529 175.487 174.900 0.097 0.000 0.982 576 G CA 0.518 45.694 45.100 0.128 0.000 0.641 576 G HN 0.772 nan 8.290 nan 0.000 0.527 577 T N -1.700 112.894 114.554 0.066 0.000 2.862 577 T HA 0.763 5.144 4.350 0.053 0.000 0.276 577 T C 0.129 174.870 174.700 0.068 0.000 0.974 577 T CA -0.506 61.627 62.100 0.055 0.000 0.966 577 T CB 1.979 70.866 68.868 0.031 0.000 1.072 577 T HN 0.449 nan 8.240 nan 0.000 0.538 578 R N 0.307 120.843 120.500 0.059 0.000 2.599 578 R HA 0.647 5.019 4.340 0.053 0.000 0.295 578 R C -0.528 175.802 176.300 0.050 0.000 0.963 578 R CA -0.811 55.327 56.100 0.064 0.000 0.883 578 R CB 1.959 32.295 30.300 0.060 0.000 1.171 578 R HN 0.582 nan 8.270 nan 0.000 0.450 579 K N 2.220 122.653 120.400 0.056 0.000 2.443 579 K HA 0.467 4.818 4.320 0.053 0.000 0.251 579 K C -2.685 173.952 176.600 0.061 0.000 0.972 579 K CA -2.247 54.070 56.287 0.051 0.000 0.833 579 K CB 2.369 34.897 32.500 0.047 0.000 1.317 579 K HN 0.248 nan 8.250 nan 0.000 0.441 580 P HA -0.082 nan 4.420 nan 0.000 0.269 580 P C 0.813 178.158 177.300 0.075 0.000 1.215 580 P CA -0.319 62.814 63.100 0.056 0.000 0.780 580 P CB 0.484 32.213 31.700 0.048 0.000 0.898 581 V N -0.431 119.513 119.914 0.050 0.000 3.241 581 V HA -0.153 3.999 4.120 0.053 0.000 0.269 581 V C 1.443 177.681 176.094 0.239 0.000 1.151 581 V CA 2.140 64.480 62.300 0.067 0.000 1.158 581 V CB -2.141 29.613 31.823 -0.114 0.000 0.764 581 V HN 0.626 nan 8.190 nan 0.000 0.508 582 T N -1.899 112.793 114.554 0.230 0.000 3.072 582 T HA 0.038 4.420 4.350 0.053 0.000 0.266 582 T C 1.108 175.940 174.700 0.221 0.000 1.127 582 T CA 0.864 63.181 62.100 0.362 0.000 1.107 582 T CB -0.285 68.735 68.868 0.253 0.000 0.910 582 T HN 0.547 nan 8.240 nan 0.000 0.513 583 E N 0.941 121.236 120.200 0.158 0.000 2.411 583 E HA 0.504 4.885 4.350 0.053 0.000 0.204 583 E C 1.574 178.244 176.600 0.116 0.000 1.059 583 E CA 0.007 56.472 56.400 0.109 0.000 1.112 583 E CB -0.001 29.744 29.700 0.075 0.000 1.168 583 E HN 0.611 nan 8.360 nan 0.000 0.445 584 A N 0.476 123.386 122.820 0.150 0.000 2.019 584 A HA -0.253 4.098 4.320 0.053 0.000 0.219 584 A C 2.161 179.871 177.584 0.209 0.000 1.164 584 A CA 1.418 53.553 52.037 0.164 0.000 0.644 584 A CB -0.180 18.915 19.000 0.158 0.000 0.805 584 A HN 0.216 nan 8.150 nan 0.000 0.449 585 Q N 0.569 120.452 119.800 0.138 0.000 2.181 585 Q HA -0.136 4.236 4.340 0.053 0.000 0.205 585 Q C 1.743 177.859 176.000 0.193 0.000 0.980 585 Q CA 2.003 57.897 55.803 0.151 0.000 0.862 585 Q CB -0.178 28.594 28.738 0.057 0.000 0.905 585 Q HN 0.728 nan 8.270 nan 0.000 0.429 586 S N -2.742 113.012 115.700 0.089 0.000 2.578 586 S HA 0.211 4.713 4.470 0.053 0.000 0.231 586 S C 0.246 174.785 174.600 -0.101 0.000 0.994 586 S CA -0.240 57.953 58.200 -0.012 0.000 0.956 586 S CB 0.442 63.639 63.200 -0.005 0.000 0.870 586 S HN 0.319 nan 8.310 nan 0.000 0.494 587 c N 4.223 122.781 118.600 -0.070 0.000 3.421 587 c HA 0.469 5.070 4.570 0.053 0.000 0.194 587 c C -0.381 173.683 174.090 -0.044 0.000 1.418 587 c CA -0.512 55.761 56.329 -0.095 0.000 1.226 587 c CB -1.157 41.352 42.510 -0.001 0.000 1.875 587 c HN 0.742 nan 8.230 nan 0.000 0.561 588 H N 0.298 119.349 119.070 -0.031 0.000 2.797 588 H HA 0.507 5.099 4.556 0.059 0.000 0.362 588 H C 0.136 175.415 175.328 -0.082 0.000 1.183 588 H CA -0.893 55.136 56.048 -0.030 0.000 1.197 588 H CB 0.933 30.680 29.762 -0.024 0.000 1.835 588 H HN 0.291 nan 8.280 nan 0.000 0.567 589 L N -0.231 121.036 121.223 0.073 0.000 2.354 589 L HA 0.417 4.789 4.340 0.053 0.000 0.212 589 L C 0.821 177.706 176.870 0.026 0.000 1.091 589 L CA 0.782 55.594 54.840 -0.048 0.000 0.828 589 L CB 0.149 42.189 42.059 -0.032 0.000 0.973 589 L HN 0.786 nan 8.230 nan 0.000 0.461 590 A N -0.441 122.456 122.820 0.127 0.000 2.522 590 A HA 0.462 4.814 4.320 0.053 0.000 0.291 590 A C -1.493 176.042 177.584 -0.081 0.000 1.039 590 A CA -0.390 51.681 52.037 0.056 0.000 0.643 590 A CB 1.061 20.034 19.000 -0.046 0.000 1.310 590 A HN -0.185 nan 8.150 nan 0.000 0.436 591 V N 0.474 120.278 119.914 -0.183 0.000 2.439 591 V HA 0.820 4.971 4.120 0.053 0.000 0.282 591 V C 0.322 176.181 176.094 -0.391 0.000 1.039 591 V CA 0.320 62.434 62.300 -0.309 0.000 0.913 591 V CB 0.740 32.383 31.823 -0.301 0.000 0.983 591 V HN 2.224 nan 8.190 nan 0.000 0.460 592 A N 7.851 130.313 122.820 -0.597 0.000 2.312 592 A HA 0.933 5.284 4.320 0.053 0.000 0.328 592 A C -2.643 174.521 177.584 -0.700 0.000 1.158 592 A CA -1.996 49.544 52.037 -0.827 0.000 0.821 592 A CB 0.944 19.165 19.000 -1.300 0.000 1.170 592 A HN 0.813 nan 8.150 nan 0.000 0.490 593 P HA 0.113 nan 4.420 nan 0.000 0.271 593 P C -0.578 176.755 177.300 0.055 0.000 1.216 593 P CA -0.406 62.548 63.100 -0.243 0.000 0.776 593 P CB 0.408 31.970 31.700 -0.230 0.000 0.881 594 N N 1.221 120.051 118.700 0.217 0.000 2.374 594 N HA -0.009 4.762 4.740 0.053 0.000 0.241 594 N C 0.463 176.355 175.510 0.637 0.000 1.262 594 N CA 0.241 53.573 53.050 0.470 0.000 0.880 594 N CB -0.279 38.407 38.487 0.330 0.000 1.105 594 N HN 0.476 nan 8.380 nan 0.000 0.438 595 H N -0.203 119.126 119.070 0.432 0.000 2.948 595 H HA 0.297 4.885 4.556 0.053 0.000 0.351 595 H C -0.090 175.417 175.328 0.299 0.000 1.079 595 H CA -0.212 56.048 56.048 0.355 0.000 1.407 595 H CB 0.572 30.513 29.762 0.298 0.000 1.373 595 H HN 0.550 nan 8.280 nan 0.000 0.605 596 A N 2.502 125.523 122.820 0.336 0.000 2.572 596 A HA 0.396 4.747 4.320 0.053 0.000 0.295 596 A C -0.820 176.870 177.584 0.178 0.000 1.072 596 A CA -0.734 51.415 52.037 0.187 0.000 0.691 596 A CB 1.211 20.141 19.000 -0.117 0.000 1.291 596 A HN 0.445 nan 8.150 nan 0.000 0.404 597 V N 1.757 121.798 119.914 0.213 0.000 2.572 597 V HA 0.409 4.561 4.120 0.053 0.000 0.291 597 V C 0.540 176.677 176.094 0.072 0.000 1.039 597 V CA 0.214 62.640 62.300 0.210 0.000 1.055 597 V CB 0.724 32.768 31.823 0.369 0.000 0.969 597 V HN 1.158 nan 8.190 nan 0.000 0.482 598 V N 2.662 122.577 119.914 0.002 0.000 2.919 598 V HA 1.070 5.222 4.120 0.053 0.000 0.316 598 V C -0.233 175.826 176.094 -0.059 0.000 1.077 598 V CA -0.161 62.125 62.300 -0.023 0.000 0.977 598 V CB 2.088 33.895 31.823 -0.027 0.000 1.039 598 V HN 1.037 nan 8.190 nan 0.000 0.441 599 S N 2.204 117.884 115.700 -0.034 0.000 2.656 599 S HA 0.618 5.119 4.470 0.053 0.000 0.273 599 S C -0.647 173.938 174.600 -0.025 0.000 1.168 599 S CA -1.162 57.013 58.200 -0.043 0.000 0.817 599 S CB 1.631 64.825 63.200 -0.010 0.000 1.146 599 S HN 1.005 nan 8.310 nan 0.000 0.475 600 R N 1.060 121.545 120.500 -0.026 0.000 2.623 600 R HA 0.224 4.595 4.340 0.053 0.000 0.271 600 R C 1.701 178.008 176.300 0.011 0.000 1.043 600 R CA 0.600 56.692 56.100 -0.013 0.000 1.083 600 R CB 0.491 30.781 30.300 -0.017 0.000 0.974 600 R HN 0.891 nan 8.270 nan 0.000 0.436 601 S N 1.758 117.469 115.700 0.017 0.000 2.400 601 S HA -0.198 4.304 4.470 0.053 0.000 0.232 601 S C 1.219 175.843 174.600 0.039 0.000 1.025 601 S CA 1.556 59.775 58.200 0.032 0.000 0.993 601 S CB -0.207 63.015 63.200 0.036 0.000 0.808 601 S HN 0.812 nan 8.310 nan 0.000 0.478 602 D N 0.885 121.305 120.400 0.033 0.000 2.350 602 D HA -0.102 4.570 4.640 0.053 0.000 0.216 602 D C 1.580 177.915 176.300 0.059 0.000 0.968 602 D CA 0.465 54.490 54.000 0.041 0.000 0.894 602 D CB -0.224 40.596 40.800 0.032 0.000 0.909 602 D HN 0.315 nan 8.370 nan 0.000 0.520 603 R N -0.155 120.380 120.500 0.058 0.000 2.437 603 R HA 0.358 4.729 4.340 0.053 0.000 0.257 603 R C 1.930 178.295 176.300 0.109 0.000 0.927 603 R CA 0.517 56.667 56.100 0.084 0.000 1.078 603 R CB 0.135 30.465 30.300 0.050 0.000 1.161 603 R HN 0.188 nan 8.270 nan 0.000 0.529 604 A N 1.556 124.427 122.820 0.084 0.000 1.892 604 A HA -0.187 4.165 4.320 0.053 0.000 0.218 604 A C 2.300 179.947 177.584 0.105 0.000 1.188 604 A CA 2.160 54.249 52.037 0.087 0.000 0.631 604 A CB -0.510 18.530 19.000 0.066 0.000 0.822 604 A HN 0.288 nan 8.150 nan 0.000 0.447 605 A N -1.627 121.249 122.820 0.093 0.000 1.933 605 A HA -0.185 4.167 4.320 0.053 0.000 0.218 605 A C 2.027 179.654 177.584 0.072 0.000 1.175 605 A CA 2.011 54.088 52.037 0.066 0.000 0.628 605 A CB -0.822 18.199 19.000 0.034 0.000 0.814 605 A HN 0.755 nan 8.150 nan 0.000 0.444 606 H N -1.341 117.775 119.070 0.076 0.000 2.395 606 H HA -0.008 4.579 4.556 0.053 0.000 0.299 606 H C 2.022 177.420 175.328 0.117 0.000 1.070 606 H CA 1.394 57.496 56.048 0.090 0.000 1.356 606 H CB 0.178 29.994 29.762 0.089 0.000 1.401 606 H HN 0.217 nan 8.280 nan 0.000 0.524 607 V N 0.609 120.680 119.914 0.262 0.000 2.343 607 V HA -0.260 3.891 4.120 0.053 0.000 0.247 607 V C 2.256 178.499 176.094 0.249 0.000 1.051 607 V CA 2.207 64.656 62.300 0.248 0.000 1.036 607 V CB -0.450 31.494 31.823 0.200 0.000 0.654 607 V HN 0.531 nan 8.190 nan 0.000 0.451 608 E N 0.525 120.840 120.200 0.191 0.000 2.038 608 E HA -0.341 4.040 4.350 0.053 0.000 0.195 608 E C 2.342 179.037 176.600 0.158 0.000 1.000 608 E CA 2.023 58.523 56.400 0.167 0.000 0.803 608 E CB -0.208 29.562 29.700 0.118 0.000 0.750 608 E HN 0.830 nan 8.360 nan 0.000 0.448 609 Q N 0.054 119.925 119.800 0.118 0.000 2.119 609 Q HA -0.126 4.245 4.340 0.053 0.000 0.201 609 Q C 2.192 178.293 176.000 0.169 0.000 0.972 609 Q CA 1.736 57.599 55.803 0.098 0.000 0.847 609 Q CB -0.227 28.514 28.738 0.004 0.000 0.903 609 Q HN 0.213 nan 8.270 nan 0.000 0.433 610 V N 0.956 121.002 119.914 0.221 0.000 2.295 610 V HA -0.246 3.906 4.120 0.053 0.000 0.246 610 V C 2.347 178.622 176.094 0.301 0.000 1.049 610 V CA 1.375 63.839 62.300 0.273 0.000 1.024 610 V CB -0.517 31.474 31.823 0.281 0.000 0.648 610 V HN 0.279 nan 8.190 nan 0.000 0.447 611 L N -0.756 120.652 121.223 0.309 0.000 2.017 611 L HA -0.135 4.237 4.340 0.053 0.000 0.208 611 L C 2.251 179.262 176.870 0.234 0.000 1.073 611 L CA 1.725 56.759 54.840 0.324 0.000 0.745 611 L CB -0.828 41.451 42.059 0.367 0.000 0.894 611 L HN 0.223 nan 8.230 nan 0.000 0.432 612 L N -1.356 119.988 121.223 0.202 0.000 2.043 612 L HA -0.325 4.046 4.340 0.053 0.000 0.212 612 L C 2.645 179.612 176.870 0.163 0.000 1.075 612 L CA 1.810 56.743 54.840 0.155 0.000 0.752 612 L CB -0.781 41.356 42.059 0.131 0.000 0.891 612 L HN 0.497 nan 8.230 nan 0.000 0.432 613 H N -0.574 118.548 119.070 0.087 0.000 2.395 613 H HA -0.125 4.462 4.556 0.053 0.000 0.299 613 H C 2.221 177.584 175.328 0.058 0.000 1.070 613 H CA 0.914 56.997 56.048 0.058 0.000 1.356 613 H CB 0.409 30.210 29.762 0.065 0.000 1.401 613 H HN 0.326 nan 8.280 nan 0.000 0.524 614 Q N 0.694 120.531 119.800 0.062 0.000 2.135 614 Q HA -0.203 4.168 4.340 0.053 0.000 0.204 614 Q C 2.405 178.385 176.000 -0.034 0.000 0.981 614 Q CA 1.832 57.692 55.803 0.095 0.000 0.856 614 Q CB -0.327 28.681 28.738 0.450 0.000 0.902 614 Q HN 0.794 nan 8.270 nan 0.000 0.425 615 Q N -0.863 118.913 119.800 -0.040 0.000 2.245 615 Q HA 0.076 4.448 4.340 0.053 0.000 0.201 615 Q C 1.833 177.751 176.000 -0.137 0.000 0.955 615 Q CA 1.109 56.842 55.803 -0.117 0.000 0.870 615 Q CB -0.192 28.542 28.738 -0.007 0.000 0.945 615 Q HN 0.202 nan 8.270 nan 0.000 0.461 616 A N 1.432 124.177 122.820 -0.125 0.000 1.972 616 A HA -0.047 4.305 4.320 0.053 0.000 0.219 616 A C 2.070 179.502 177.584 -0.253 0.000 1.169 616 A CA 1.023 52.983 52.037 -0.128 0.000 0.635 616 A CB -0.439 18.531 19.000 -0.050 0.000 0.810 616 A HN 0.415 nan 8.150 nan 0.000 0.446 617 L N -2.818 118.133 121.223 -0.454 0.000 2.102 617 L HA 0.055 4.426 4.340 0.053 0.000 0.202 617 L C 1.427 177.808 176.870 -0.816 0.000 1.076 617 L CA 0.969 55.345 54.840 -0.774 0.000 0.761 617 L CB -0.210 41.058 42.059 -1.319 0.000 0.921 617 L HN 0.414 nan 8.230 nan 0.000 0.444 618 F N -0.687 119.144 119.950 -0.199 0.000 2.729 618 F HA 0.352 4.910 4.527 0.052 0.000 0.315 618 F C 1.423 176.925 175.800 -0.497 0.000 1.102 618 F CA -0.676 57.149 58.000 -0.291 0.000 1.204 618 F CB -0.551 38.307 39.000 -0.237 0.000 1.052 618 F HN -0.142 nan 8.300 nan 0.000 0.551 619 G N 0.329 108.943 108.800 -0.310 0.000 2.516 619 G HA2 0.096 4.088 3.960 0.053 0.000 0.276 619 G HA3 0.096 4.088 3.960 0.053 0.000 0.276 619 G C 1.104 175.939 174.900 -0.109 0.000 1.390 619 G CA -0.206 44.709 45.100 -0.309 0.000 1.050 619 G HN 0.155 nan 8.290 nan 0.000 0.519 620 K N -0.525 119.915 120.400 0.067 0.000 2.013 620 K HA -0.197 4.154 4.320 0.053 0.000 0.225 620 K C 1.661 178.252 176.600 -0.015 0.000 1.056 620 K CA 2.255 58.569 56.287 0.046 0.000 0.971 620 K CB -0.167 32.366 32.500 0.055 0.000 0.731 620 K HN 0.448 nan 8.250 nan 0.000 0.450 621 N N 0.382 119.071 118.700 -0.019 0.000 2.270 621 N HA 0.054 4.826 4.740 0.053 0.000 0.198 621 N C 0.218 175.698 175.510 -0.050 0.000 1.117 621 N CA 0.541 53.573 53.050 -0.031 0.000 0.845 621 N CB 0.499 38.972 38.487 -0.022 0.000 0.980 621 N HN 0.326 nan 8.380 nan 0.000 0.486 622 G N 1.475 110.229 108.800 -0.076 0.000 2.765 622 G HA2 -0.186 3.806 3.960 0.053 0.000 0.230 622 G HA3 -0.186 3.806 3.960 0.053 0.000 0.230 622 G C 1.059 175.891 174.900 -0.113 0.000 1.238 622 G CA -0.163 44.864 45.100 -0.123 0.000 0.854 622 G HN 0.153 nan 8.290 nan 0.000 0.579 623 K N 0.693 121.003 120.400 -0.151 0.000 2.211 623 K HA -0.089 4.262 4.320 0.053 0.000 0.203 623 K C 1.294 177.845 176.600 -0.082 0.000 1.050 623 K CA 1.544 57.764 56.287 -0.111 0.000 0.945 623 K CB 0.086 32.511 32.500 -0.126 0.000 0.732 623 K HN 0.595 nan 8.250 nan 0.000 0.451 624 N N -0.286 118.349 118.700 -0.107 0.000 2.204 624 N HA 0.048 4.820 4.740 0.053 0.000 0.219 624 N C -0.725 174.844 175.510 0.100 0.000 1.151 624 N CA -0.368 52.695 53.050 0.022 0.000 0.867 624 N CB 0.826 39.369 38.487 0.094 0.000 1.043 624 N HN 0.029 nan 8.380 nan 0.000 0.516 625 c N 1.316 119.928 118.600 0.019 0.000 2.408 625 c HA 0.529 5.131 4.570 0.053 0.000 0.321 625 c C -2.112 171.963 174.090 -0.025 0.000 1.245 625 c CA -1.844 54.481 56.329 -0.006 0.000 1.523 625 c CB 1.035 43.505 42.510 -0.068 0.000 2.178 625 c HN 0.212 nan 8.230 nan 0.000 0.488 626 P HA 0.190 nan 4.420 nan 0.000 0.254 626 P C 0.632 177.938 177.300 0.009 0.000 1.494 626 P CA 0.371 63.458 63.100 -0.022 0.000 0.961 626 P CB 0.140 31.823 31.700 -0.028 0.000 1.493 627 D N 0.852 121.269 120.400 0.029 0.000 2.077 627 D HA -0.142 4.530 4.640 0.053 0.000 0.193 627 D C 1.412 177.756 176.300 0.074 0.000 0.989 627 D CA 1.542 55.569 54.000 0.044 0.000 0.831 627 D CB 0.222 41.047 40.800 0.043 0.000 0.979 627 D HN 0.185 nan 8.370 nan 0.000 0.449 628 K N -1.419 119.058 120.400 0.127 0.000 2.240 628 K HA 0.175 4.527 4.320 0.053 0.000 0.202 628 K C -0.018 176.719 176.600 0.229 0.000 1.053 628 K CA 0.043 56.431 56.287 0.168 0.000 0.973 628 K CB 0.824 33.451 32.500 0.211 0.000 0.924 628 K HN 0.008 nan 8.250 nan 0.000 0.477 629 F N -0.242 119.740 119.950 0.053 0.000 2.622 629 F HA 0.318 4.877 4.527 0.053 0.000 0.318 629 F C -1.892 173.878 175.800 -0.050 0.000 1.135 629 F CA -1.318 56.633 58.000 -0.081 0.000 1.015 629 F CB 1.138 39.946 39.000 -0.321 0.000 1.275 629 F HN -0.174 nan 8.300 nan 0.000 0.457 630 c N 7.365 125.416 118.600 -0.915 0.000 2.293 630 c HA 0.354 4.955 4.570 0.053 0.000 0.323 630 c C 1.708 175.018 174.090 -1.300 0.000 1.240 630 c CA -0.707 55.146 56.329 -0.794 0.000 1.497 630 c CB 0.366 42.628 42.510 -0.413 0.000 2.171 630 c HN 1.052 nan 8.230 nan 0.000 0.465 631 L N 1.576 122.050 121.223 -1.248 0.000 2.081 631 L HA -0.115 4.256 4.340 0.053 0.000 0.212 631 L C 1.144 177.560 176.870 -0.757 0.000 1.080 631 L CA 1.966 56.088 54.840 -1.198 0.000 0.754 631 L CB -0.104 41.050 42.059 -1.508 0.000 0.893 631 L HN 0.677 nan 8.230 nan 0.000 0.433 632 F N -0.690 119.025 119.950 -0.392 0.000 2.668 632 F HA 0.249 4.808 4.527 0.054 0.000 0.297 632 F C 0.477 176.183 175.800 -0.157 0.000 1.124 632 F CA -0.358 57.505 58.000 -0.227 0.000 1.353 632 F CB -0.327 38.540 39.000 -0.222 0.000 0.992 632 F HN -0.195 nan 8.300 nan 0.000 0.524 633 K N 0.278 120.622 120.400 -0.093 0.000 2.259 633 K HA 0.654 5.006 4.320 0.053 0.000 0.249 633 K C 0.399 176.971 176.600 -0.047 0.000 0.942 633 K CA -0.583 55.662 56.287 -0.070 0.000 0.816 633 K CB 1.748 34.166 32.500 -0.136 0.000 1.155 633 K HN -0.064 nan 8.250 nan 0.000 0.428 634 S N -0.069 115.637 115.700 0.010 0.000 2.814 634 S HA 0.096 4.598 4.470 0.053 0.000 0.193 634 S C -1.009 173.626 174.600 0.058 0.000 0.786 634 S CA -0.576 57.650 58.200 0.043 0.000 0.913 634 S CB -0.674 62.574 63.200 0.081 0.000 1.543 634 S HN 0.587 nan 8.310 nan 0.000 0.552 635 E N 0.941 121.164 120.200 0.038 0.000 2.228 635 E HA -0.164 4.217 4.350 0.053 0.000 0.213 635 E C 0.420 177.062 176.600 0.069 0.000 1.282 635 E CA 1.127 57.553 56.400 0.043 0.000 0.707 635 E CB -2.376 27.351 29.700 0.044 0.000 1.150 635 E HN 0.831 nan 8.360 nan 0.000 0.362 636 T N -2.474 112.123 114.554 0.070 0.000 5.888 636 T HA -0.319 4.063 4.350 0.053 0.000 0.275 636 T C 0.794 175.584 174.700 0.151 0.000 2.123 636 T CA 2.004 64.161 62.100 0.094 0.000 3.523 636 T CB -0.609 68.307 68.868 0.079 0.000 1.240 636 T HN 0.463 nan 8.240 nan 0.000 1.133 637 K N 0.688 121.177 120.400 0.147 0.000 2.367 637 K HA 0.228 4.579 4.320 0.053 0.000 0.194 637 K C 0.680 177.391 176.600 0.186 0.000 1.027 637 K CA 0.207 56.600 56.287 0.177 0.000 1.075 637 K CB 0.258 32.852 32.500 0.157 0.000 0.845 637 K HN 0.361 nan 8.250 nan 0.000 0.529 638 N N 1.664 120.466 118.700 0.169 0.000 2.714 638 N HA -0.184 4.588 4.740 0.053 0.000 0.253 638 N C -1.028 174.604 175.510 0.203 0.000 1.024 638 N CA 0.803 53.966 53.050 0.189 0.000 0.726 638 N CB -1.403 37.216 38.487 0.220 0.000 0.908 638 N HN 0.261 nan 8.380 nan 0.000 0.542 639 L N 0.801 122.131 121.223 0.178 0.000 2.281 639 L HA 0.277 4.649 4.340 0.053 0.000 0.285 639 L C 1.917 178.877 176.870 0.150 0.000 1.074 639 L CA -0.488 54.450 54.840 0.163 0.000 0.817 639 L CB 0.604 42.748 42.059 0.143 0.000 1.168 639 L HN 0.284 nan 8.230 nan 0.000 0.434 640 L N 1.515 122.797 121.223 0.100 0.000 3.417 640 L HA -0.342 4.030 4.340 0.053 0.000 0.368 640 L C -0.296 176.324 176.870 -0.417 0.000 0.810 640 L CA 1.527 56.307 54.840 -0.100 0.000 3.108 640 L CB -1.152 40.809 42.059 -0.164 0.000 0.687 640 L HN 0.405 nan 8.230 nan 0.000 0.756 641 F N -0.544 119.545 119.950 0.232 0.000 2.603 641 F HA 0.480 5.038 4.527 0.052 0.000 0.317 641 F C 0.608 176.500 175.800 0.153 0.000 1.066 641 F CA -1.006 57.125 58.000 0.218 0.000 0.941 641 F CB 0.724 39.876 39.000 0.253 0.000 1.291 641 F HN -0.158 nan 8.300 nan 0.000 0.472 642 N N 1.284 120.147 118.700 0.271 0.000 2.492 642 N HA 0.010 4.782 4.740 0.053 0.000 0.260 642 N C 0.345 175.902 175.510 0.078 0.000 1.215 642 N CA 0.193 53.312 53.050 0.116 0.000 0.923 642 N CB 0.807 39.268 38.487 -0.044 0.000 1.092 642 N HN 0.576 nan 8.380 nan 0.000 0.448 643 D N 0.486 120.925 120.400 0.065 0.000 2.263 643 D HA -0.136 4.536 4.640 0.053 0.000 0.208 643 D C 1.092 177.380 176.300 -0.021 0.000 0.971 643 D CA 0.998 55.025 54.000 0.044 0.000 0.867 643 D CB -0.071 40.753 40.800 0.041 0.000 0.929 643 D HN 0.604 nan 8.370 nan 0.000 0.492 644 N N -0.071 118.584 118.700 -0.076 0.000 2.383 644 N HA -0.063 4.708 4.740 0.053 0.000 0.192 644 N C -0.265 175.147 175.510 -0.164 0.000 1.141 644 N CA 0.065 53.047 53.050 -0.113 0.000 0.851 644 N CB -0.583 37.822 38.487 -0.137 0.000 0.976 644 N HN -0.227 nan 8.380 nan 0.000 0.465 645 T N 0.940 115.356 114.554 -0.230 0.000 2.817 645 T HA -0.021 4.360 4.350 0.053 0.000 0.295 645 T C 0.982 175.421 174.700 -0.435 0.000 0.958 645 T CA -0.098 61.749 62.100 -0.422 0.000 1.157 645 T CB 1.467 69.861 68.868 -0.790 0.000 0.898 645 T HN 0.326 nan 8.240 nan 0.000 0.536 646 E N 1.308 121.326 120.200 -0.303 0.000 2.086 646 E HA 0.013 4.394 4.350 0.053 0.000 0.190 646 E C 0.773 177.263 176.600 -0.184 0.000 0.975 646 E CA 0.530 56.821 56.400 -0.180 0.000 0.813 646 E CB 0.308 29.943 29.700 -0.108 0.000 0.768 646 E HN 0.874 nan 8.360 nan 0.000 0.457 647 c N -2.062 116.370 118.600 -0.280 0.000 3.259 647 c HA 0.553 5.154 4.570 0.053 0.000 0.344 647 c C -1.169 172.790 174.090 -0.217 0.000 1.401 647 c CA -1.425 54.801 56.329 -0.171 0.000 1.219 647 c CB 0.145 42.647 42.510 -0.014 0.000 1.521 647 c HN 0.115 nan 8.230 nan 0.000 0.455 648 L N 2.211 123.399 121.223 -0.058 0.000 2.275 648 L HA 0.691 5.062 4.340 0.053 0.000 0.288 648 L C 0.671 177.573 176.870 0.053 0.000 1.046 648 L CA -0.056 54.794 54.840 0.016 0.000 0.805 648 L CB 1.260 43.384 42.059 0.108 0.000 1.193 648 L HN 1.033 nan 8.230 nan 0.000 0.426 649 A N 3.981 126.838 122.820 0.062 0.000 2.320 649 A HA 0.595 4.947 4.320 0.053 0.000 0.334 649 A C -0.423 177.212 177.584 0.085 0.000 1.147 649 A CA -0.778 51.298 52.037 0.066 0.000 0.820 649 A CB 0.900 19.935 19.000 0.058 0.000 1.218 649 A HN 0.687 nan 8.150 nan 0.000 0.482 650 K N 0.657 121.101 120.400 0.074 0.000 2.258 650 K HA 0.357 4.709 4.320 0.053 0.000 0.264 650 K C -0.904 175.746 176.600 0.084 0.000 1.007 650 K CA 0.072 56.404 56.287 0.076 0.000 0.941 650 K CB 0.519 33.055 32.500 0.060 0.000 0.966 650 K HN 0.552 nan 8.250 nan 0.000 0.480 651 L N 1.708 122.985 121.223 0.091 0.000 2.260 651 L HA 0.214 4.586 4.340 0.053 0.000 0.289 651 L C 0.904 177.827 176.870 0.089 0.000 1.057 651 L CA -0.591 54.318 54.840 0.114 0.000 0.811 651 L CB 1.099 43.237 42.059 0.131 0.000 1.184 651 L HN 0.743 nan 8.230 nan 0.000 0.429 652 G N 1.705 110.553 108.800 0.081 0.000 2.588 652 G HA2 0.404 4.395 3.960 0.053 0.000 0.297 652 G HA3 0.404 4.395 3.960 0.053 0.000 0.297 652 G C 0.858 175.791 174.900 0.054 0.000 0.874 652 G CA 0.657 45.788 45.100 0.052 0.000 1.607 652 G HN 0.999 nan 8.290 nan 0.000 0.486 653 G N 1.780 110.611 108.800 0.052 0.000 2.370 653 G HA2 -0.147 3.845 3.960 0.053 0.000 0.174 653 G HA3 -0.147 3.845 3.960 0.053 0.000 0.174 653 G C 0.498 175.430 174.900 0.054 0.000 1.002 653 G CA -0.229 44.899 45.100 0.047 0.000 0.730 653 G HN 0.907 nan 8.290 nan 0.000 0.497 654 R N -0.165 120.373 120.500 0.063 0.000 3.079 654 R HA -0.127 4.245 4.340 0.053 0.000 0.254 654 R C -2.383 173.961 176.300 0.074 0.000 0.900 654 R CA 0.588 56.727 56.100 0.064 0.000 0.641 654 R CB -1.108 29.222 30.300 0.050 0.000 1.307 654 R HN 0.339 nan 8.270 nan 0.000 0.477 655 P HA 0.001 nan 4.420 nan 0.000 0.271 655 P C 0.358 177.727 177.300 0.116 0.000 1.216 655 P CA 0.138 63.312 63.100 0.124 0.000 0.771 655 P CB 0.894 32.723 31.700 0.215 0.000 0.864 656 T N 0.266 114.873 114.554 0.088 0.000 2.732 656 T HA 0.061 4.442 4.350 0.053 0.000 0.287 656 T C 1.217 176.002 174.700 0.142 0.000 0.993 656 T CA -0.036 62.123 62.100 0.098 0.000 0.966 656 T CB 0.084 68.967 68.868 0.026 0.000 1.047 656 T HN 0.466 nan 8.240 nan 0.000 0.527 657 Y N -0.308 120.056 120.300 0.106 0.000 2.293 657 Y HA 0.098 4.679 4.550 0.052 0.000 0.291 657 Y C 2.236 178.248 175.900 0.187 0.000 1.137 657 Y CA 1.229 59.421 58.100 0.154 0.000 1.202 657 Y CB -0.754 37.762 38.460 0.093 0.000 0.990 657 Y HN 0.723 nan 8.280 nan 0.000 0.537 658 E N 0.806 120.538 120.200 -0.780 0.000 2.077 658 E HA -0.184 4.198 4.350 0.053 0.000 0.193 658 E C 1.962 178.481 176.600 -0.136 0.000 0.989 658 E CA 1.566 57.660 56.400 -0.509 0.000 0.800 658 E CB -0.131 29.248 29.700 -0.534 0.000 0.746 658 E HN 0.720 nan 8.360 nan 0.000 0.452 659 E N -0.021 120.136 120.200 -0.070 0.000 2.106 659 E HA -0.190 4.191 4.350 0.053 0.000 0.192 659 E C 1.833 178.469 176.600 0.061 0.000 0.984 659 E CA 0.755 57.158 56.400 0.005 0.000 0.806 659 E CB -0.134 29.582 29.700 0.026 0.000 0.750 659 E HN 0.279 nan 8.360 nan 0.000 0.458 660 Y N 1.345 121.670 120.300 0.042 0.000 2.200 660 Y HA -0.143 4.439 4.550 0.054 0.000 0.290 660 Y C 1.861 177.832 175.900 0.118 0.000 1.137 660 Y CA 1.299 59.454 58.100 0.092 0.000 1.163 660 Y CB -0.030 38.512 38.460 0.137 0.000 0.988 660 Y HN -0.068 nan 8.280 nan 0.000 0.518 661 L N -0.359 120.956 121.223 0.153 0.000 2.156 661 L HA 0.126 4.498 4.340 0.053 0.000 0.208 661 L C 1.091 178.009 176.870 0.081 0.000 1.095 661 L CA 0.680 55.626 54.840 0.176 0.000 0.770 661 L CB -1.048 41.238 42.059 0.377 0.000 0.914 661 L HN 0.438 nan 8.230 nan 0.000 0.439 662 G N -0.475 108.344 108.800 0.031 0.000 2.719 662 G HA2 -0.224 3.768 3.960 0.053 0.000 0.686 662 G HA3 -0.224 3.768 3.960 0.053 0.000 0.686 662 G C 0.562 175.484 174.900 0.037 0.000 1.201 662 G CA -0.161 44.946 45.100 0.011 0.000 0.768 662 G HN 0.189 nan 8.290 nan 0.000 0.629 663 T N -1.543 113.017 114.554 0.011 0.000 2.833 663 T HA -0.095 4.286 4.350 0.053 0.000 0.269 663 T C 2.023 176.735 174.700 0.020 0.000 1.054 663 T CA 2.167 64.272 62.100 0.008 0.000 1.135 663 T CB -0.187 68.679 68.868 -0.004 0.000 0.869 663 T HN 1.144 nan 8.240 nan 0.000 0.466 664 E N -0.001 120.216 120.200 0.030 0.000 2.047 664 E HA -0.218 4.164 4.350 0.053 0.000 0.191 664 E C 2.169 178.820 176.600 0.085 0.000 0.987 664 E CA 0.796 57.218 56.400 0.037 0.000 0.799 664 E CB -0.705 29.009 29.700 0.022 0.000 0.752 664 E HN 0.488 nan 8.360 nan 0.000 0.449 665 Y N 1.748 122.023 120.300 -0.041 0.000 2.181 665 Y HA -0.146 4.437 4.550 0.054 0.000 0.288 665 Y C 2.247 178.127 175.900 -0.033 0.000 1.146 665 Y CA 1.191 59.266 58.100 -0.042 0.000 1.164 665 Y CB -0.457 37.979 38.460 -0.039 0.000 0.982 665 Y HN -0.048 nan 8.280 nan 0.000 0.515 666 V N 0.119 119.983 119.914 -0.084 0.000 2.392 666 V HA -0.341 3.811 4.120 0.053 0.000 0.249 666 V C 2.482 178.502 176.094 -0.124 0.000 1.059 666 V CA 2.579 64.809 62.300 -0.116 0.000 1.051 666 V CB -1.403 30.448 31.823 0.047 0.000 0.658 666 V HN 0.674 nan 8.190 nan 0.000 0.455 667 T N -1.663 112.852 114.554 -0.066 0.000 2.942 667 T HA -0.004 4.377 4.350 0.053 0.000 0.265 667 T C 1.955 176.600 174.700 -0.092 0.000 1.062 667 T CA 1.134 63.201 62.100 -0.054 0.000 1.139 667 T CB -0.329 68.526 68.868 -0.021 0.000 0.883 667 T HN 0.441 nan 8.240 nan 0.000 0.468 668 A N 2.083 124.842 122.820 -0.102 0.000 1.883 668 A HA 0.027 4.378 4.320 0.053 0.000 0.217 668 A C 2.372 179.838 177.584 -0.196 0.000 1.186 668 A CA 1.676 53.650 52.037 -0.104 0.000 0.624 668 A CB -0.951 18.032 19.000 -0.027 0.000 0.822 668 A HN 0.591 nan 8.150 nan 0.000 0.444 669 I N -0.288 120.055 120.570 -0.378 0.000 2.179 669 I HA -0.285 3.917 4.170 0.053 0.000 0.242 669 I C 3.003 178.905 176.117 -0.360 0.000 1.088 669 I CA 1.062 62.063 61.300 -0.498 0.000 1.357 669 I CB -0.490 36.915 38.000 -0.991 0.000 1.051 669 I HN 0.364 nan 8.210 nan 0.000 0.409 670 A N 1.103 123.759 122.820 -0.274 0.000 1.892 670 A HA -0.256 4.095 4.320 0.053 0.000 0.218 670 A C 2.152 179.704 177.584 -0.053 0.000 1.188 670 A CA 2.139 54.126 52.037 -0.083 0.000 0.631 670 A CB -0.811 18.194 19.000 0.008 0.000 0.822 670 A HN 0.444 nan 8.150 nan 0.000 0.447 671 N N -0.372 118.290 118.700 -0.064 0.000 2.084 671 N HA -0.155 4.617 4.740 0.053 0.000 0.190 671 N C 1.705 177.198 175.510 -0.028 0.000 1.030 671 N CA 1.722 54.750 53.050 -0.036 0.000 0.849 671 N CB -0.499 37.965 38.487 -0.038 0.000 1.012 671 N HN 0.441 nan 8.380 nan 0.000 0.423 672 L N 1.907 123.095 121.223 -0.058 0.000 2.083 672 L HA -0.078 4.293 4.340 0.053 0.000 0.209 672 L C 1.653 178.537 176.870 0.023 0.000 1.083 672 L CA 1.738 56.557 54.840 -0.035 0.000 0.752 672 L CB -0.325 41.673 42.059 -0.101 0.000 0.899 672 L HN -0.015 nan 8.230 nan 0.000 0.433 673 K N -0.560 119.838 120.400 -0.004 0.000 2.504 673 K HA -0.056 4.296 4.320 0.053 0.000 0.195 673 K C 1.689 178.327 176.600 0.064 0.000 1.036 673 K CA 0.360 56.674 56.287 0.044 0.000 0.984 673 K CB 0.015 32.530 32.500 0.025 0.000 0.788 673 K HN 0.356 nan 8.250 nan 0.000 0.488 674 K N -0.100 120.329 120.400 0.048 0.000 2.442 674 K HA -0.070 4.282 4.320 0.053 0.000 0.198 674 K C 1.591 178.229 176.600 0.063 0.000 1.042 674 K CA 0.660 56.976 56.287 0.047 0.000 0.958 674 K CB 0.061 32.579 32.500 0.030 0.000 0.766 674 K HN 0.196 nan 8.250 nan 0.000 0.474 675 c N 0.290 118.953 118.600 0.105 0.000 2.558 675 c HA 0.091 4.693 4.570 0.053 0.000 0.288 675 c C 1.347 175.534 174.090 0.163 0.000 1.338 675 c CA -0.228 56.181 56.329 0.133 0.000 1.760 675 c CB -0.056 42.597 42.510 0.239 0.000 2.159 675 c HN 0.302 nan 8.230 nan 0.000 0.518 682 E N 1.594 121.809 120.200 0.024 0.000 1.881 682 E HA 0.534 4.916 4.350 0.053 0.000 0.264 682 E C 0.198 176.792 176.600 -0.009 0.000 1.243 682 E CA 0.742 57.148 56.400 0.009 0.000 0.965 682 E CB 0.415 30.123 29.700 0.013 0.000 1.055 682 E HN 0.365 nan 8.360 nan 0.000 0.412 683 A N 3.091 125.892 122.820 -0.032 0.000 2.043 683 A HA 0.544 4.895 4.320 0.053 0.000 0.183 683 A C -0.250 177.288 177.584 -0.076 0.000 1.568 683 A CA 0.105 52.111 52.037 -0.052 0.000 1.796 683 A CB 0.382 19.349 19.000 -0.055 0.000 1.908 683 A HN 1.003 nan 8.150 nan 0.000 0.851 684 c N -0.865 117.661 118.600 -0.122 0.000 2.793 684 c HA 0.158 4.760 4.570 0.053 0.000 0.310 684 c C 1.545 175.495 174.090 -0.232 0.000 0.759 684 c CA -0.406 55.832 56.329 -0.152 0.000 2.886 684 c CB -2.013 40.459 42.510 -0.063 0.000 1.551 684 c HN 2.064 nan 8.230 nan 0.000 0.432 685 A N 4.188 126.729 122.820 -0.465 0.000 2.024 685 A HA 0.180 4.531 4.320 0.053 0.000 0.220 685 A C 0.642 177.840 177.584 -0.643 0.000 1.164 685 A CA 2.129 53.785 52.037 -0.636 0.000 0.643 685 A CB -0.222 18.233 19.000 -0.908 0.000 0.806 685 A HN 1.065 nan 8.150 nan 0.000 0.451 686 F N 0.000 119.937 119.950 -0.021 0.000 2.286 686 F HA 0.000 4.558 4.527 0.052 0.000 0.279 686 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 686 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574