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 2h4i_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 0.000 175.853 175.900 -0.079 0.000 1.272 342 Y CA 0.000 57.940 58.100 -0.266 0.000 1.940 342 Y CB 0.000 38.298 38.460 -0.269 0.000 1.050 343 T N 2.806 117.602 114.554 0.404 0.000 3.309 343 T HA -0.079 4.301 4.350 0.049 0.000 0.265 343 T C 0.368 175.267 174.700 0.331 0.000 1.194 343 T CA 0.822 63.249 62.100 0.545 0.000 1.037 343 T CB -0.589 68.447 68.868 0.280 0.000 0.917 343 T HN -0.007 nan 8.240 nan 0.000 0.558 344 R N 1.065 121.766 120.500 0.335 0.000 2.387 344 R HA 0.470 4.840 4.340 0.049 0.000 0.314 344 R C -1.432 174.987 176.300 0.198 0.000 0.958 344 R CA -0.332 55.875 56.100 0.178 0.000 0.846 344 R CB 1.375 31.734 30.300 0.099 0.000 1.147 344 R HN 0.025 nan 8.270 nan 0.000 0.447 345 V N 4.808 124.784 119.914 0.104 0.000 2.547 345 V HA 0.362 4.512 4.120 0.049 0.000 0.299 345 V C -0.267 175.869 176.094 0.069 0.000 1.040 345 V CA -0.691 61.676 62.300 0.112 0.000 0.913 345 V CB 2.161 34.057 31.823 0.122 0.000 0.992 345 V HN 0.459 nan 8.190 nan 0.000 0.449 346 V N 4.423 124.386 119.914 0.081 0.000 2.370 346 V HA 0.356 4.506 4.120 0.049 0.000 0.283 346 V C -0.344 175.804 176.094 0.091 0.000 1.023 346 V CA -0.667 61.667 62.300 0.056 0.000 0.857 346 V CB 1.532 33.365 31.823 0.016 0.000 0.985 346 V HN 0.834 nan 8.190 nan 0.000 0.443 347 W N 4.720 125.968 121.300 -0.086 0.000 2.381 347 W HA 0.452 5.141 4.660 0.048 0.000 0.329 347 W C -0.430 176.074 176.519 -0.027 0.000 1.157 347 W CA -0.610 56.714 57.345 -0.034 0.000 1.240 347 W CB 1.808 31.253 29.460 -0.026 0.000 1.199 347 W HN 0.586 nan 8.180 nan 0.000 0.579 348 c N 5.522 123.964 118.600 -0.264 0.000 2.264 348 c HA 0.726 5.326 4.570 0.049 0.000 0.324 348 c C 0.303 174.388 174.090 -0.008 0.000 1.267 348 c CA -0.288 55.966 56.329 -0.125 0.000 1.618 348 c CB -0.880 41.502 42.510 -0.214 0.000 2.278 348 c HN 0.575 nan 8.230 nan 0.000 0.499 349 A N 5.139 128.016 122.820 0.094 0.000 2.306 349 A HA 0.687 5.037 4.320 0.049 0.000 0.314 349 A C -0.534 177.065 177.584 0.025 0.000 1.164 349 A CA -0.311 51.800 52.037 0.123 0.000 0.822 349 A CB 0.746 19.834 19.000 0.148 0.000 1.130 349 A HN 0.820 nan 8.150 nan 0.000 0.496 350 V N 2.579 122.502 119.914 0.015 0.000 2.311 350 V HA 0.650 4.800 4.120 0.049 0.000 0.275 350 V C 0.760 176.828 176.094 -0.044 0.000 1.022 350 V CA 0.849 63.123 62.300 -0.042 0.000 0.830 350 V CB -0.189 31.596 31.823 -0.064 0.000 1.012 350 V HN 1.947 nan 8.190 nan 0.000 0.452 351 G N 6.896 115.663 108.800 -0.054 0.000 2.663 351 G HA2 -0.078 3.912 3.960 0.049 0.000 0.686 351 G HA3 -0.078 3.912 3.960 0.049 0.000 0.686 351 G C -2.211 172.679 174.900 -0.018 0.000 1.288 351 G CA -0.372 44.695 45.100 -0.055 0.000 0.836 351 G HN 0.497 nan 8.290 nan 0.000 0.584 352 P HA -0.015 nan 4.420 nan 0.000 0.215 352 P C 1.623 178.936 177.300 0.021 0.000 1.153 352 P CA 1.874 64.974 63.100 0.001 0.000 0.853 352 P CB 0.082 31.779 31.700 -0.006 0.000 0.788 353 E N -0.228 119.988 120.200 0.028 0.000 2.077 353 E HA -0.188 4.192 4.350 0.049 0.000 0.193 353 E C 2.005 178.649 176.600 0.073 0.000 0.989 353 E CA 0.948 57.379 56.400 0.052 0.000 0.800 353 E CB -0.368 29.368 29.700 0.060 0.000 0.746 353 E HN 0.431 nan 8.360 nan 0.000 0.452 354 E N 0.695 120.941 120.200 0.076 0.000 2.150 354 E HA -0.201 4.179 4.350 0.049 0.000 0.193 354 E C 2.162 178.828 176.600 0.111 0.000 0.985 354 E CA 0.568 57.032 56.400 0.107 0.000 0.814 354 E CB -0.010 29.757 29.700 0.111 0.000 0.752 354 E HN 0.253 nan 8.360 nan 0.000 0.466 355 Q N 1.375 121.221 119.800 0.076 0.000 2.119 355 Q HA -0.227 4.143 4.340 0.049 0.000 0.201 355 Q C 2.076 178.113 176.000 0.060 0.000 0.972 355 Q CA 1.546 57.388 55.803 0.066 0.000 0.847 355 Q CB 0.067 28.825 28.738 0.034 0.000 0.903 355 Q HN -0.049 nan 8.270 nan 0.000 0.433 356 K N 1.026 121.460 120.400 0.057 0.000 2.026 356 K HA -0.186 4.163 4.320 0.049 0.000 0.208 356 K C 2.012 178.653 176.600 0.070 0.000 1.048 356 K CA 1.808 58.126 56.287 0.051 0.000 0.929 356 K CB -0.145 32.385 32.500 0.050 0.000 0.713 356 K HN 0.080 nan 8.250 nan 0.000 0.439 357 K N -0.224 120.240 120.400 0.106 0.000 2.148 357 K HA -0.141 4.209 4.320 0.049 0.000 0.204 357 K C 2.151 178.851 176.600 0.167 0.000 1.050 357 K CA 1.431 57.813 56.287 0.158 0.000 0.942 357 K CB -0.380 32.229 32.500 0.181 0.000 0.724 357 K HN 0.344 nan 8.250 nan 0.000 0.446 358 c N 1.099 119.791 118.600 0.154 0.000 2.453 358 c HA -0.035 4.564 4.570 0.049 0.000 0.277 358 c C 2.716 176.830 174.090 0.041 0.000 1.262 358 c CA 0.704 57.132 56.329 0.164 0.000 1.718 358 c CB -0.620 41.991 42.510 0.167 0.000 2.031 358 c HN 0.544 nan 8.230 nan 0.000 0.480 359 Q N 0.296 120.100 119.800 0.006 0.000 2.135 359 Q HA -0.205 4.165 4.340 0.049 0.000 0.204 359 Q C 2.154 178.088 176.000 -0.110 0.000 0.981 359 Q CA 1.654 57.427 55.803 -0.050 0.000 0.856 359 Q CB -0.552 28.168 28.738 -0.029 0.000 0.902 359 Q HN 0.754 nan 8.270 nan 0.000 0.425 360 Q N -1.271 118.457 119.800 -0.120 0.000 2.079 360 Q HA -0.163 4.207 4.340 0.049 0.000 0.200 360 Q C 1.757 177.418 176.000 -0.564 0.000 0.974 360 Q CA 1.154 56.799 55.803 -0.263 0.000 0.840 360 Q CB -0.227 28.401 28.738 -0.183 0.000 0.898 360 Q HN 0.416 nan 8.270 nan 0.000 0.430 361 W N 0.716 121.502 121.300 -0.857 0.000 2.358 361 W HA -0.146 4.544 4.660 0.050 0.000 0.303 361 W C 2.392 178.549 176.519 -0.603 0.000 1.208 361 W CA 1.544 58.245 57.345 -1.075 0.000 1.274 361 W CB -0.853 28.275 29.460 -0.553 0.000 1.138 361 W HN 0.017 nan 8.180 nan 0.000 0.515 362 S N -0.137 115.359 115.700 -0.341 0.000 2.368 362 S HA -0.309 4.190 4.470 0.049 0.000 0.225 362 S C 2.008 176.465 174.600 -0.239 0.000 1.030 362 S CA 1.972 59.960 58.200 -0.354 0.000 0.999 362 S CB -0.609 62.450 63.200 -0.236 0.000 0.844 362 S HN 0.587 nan 8.310 nan 0.000 0.459 363 Q N -0.279 119.394 119.800 -0.211 0.000 2.046 363 Q HA -0.099 4.271 4.340 0.049 0.000 0.200 363 Q C 2.150 178.074 176.000 -0.127 0.000 0.975 363 Q CA 1.326 57.041 55.803 -0.148 0.000 0.836 363 Q CB -0.245 28.412 28.738 -0.136 0.000 0.896 363 Q HN 0.458 nan 8.270 nan 0.000 0.428 364 Q N 0.140 119.816 119.800 -0.206 0.000 2.291 364 Q HA -0.073 4.297 4.340 0.049 0.000 0.205 364 Q C 1.968 178.019 176.000 0.084 0.000 0.970 364 Q CA 1.430 57.170 55.803 -0.105 0.000 0.876 364 Q CB 0.174 28.716 28.738 -0.326 0.000 0.935 364 Q HN 0.506 nan 8.270 nan 0.000 0.455 365 S N -1.423 114.283 115.700 0.011 0.000 2.593 365 S HA 0.209 4.709 4.470 0.049 0.000 0.217 365 S C 1.277 175.914 174.600 0.063 0.000 0.966 365 S CA 0.401 58.677 58.200 0.126 0.000 0.914 365 S CB 0.146 63.333 63.200 -0.021 0.000 0.776 365 S HN 0.386 nan 8.310 nan 0.000 0.523 366 G N 1.138 109.949 108.800 0.018 0.000 2.273 366 G HA2 -0.306 3.684 3.960 0.049 0.000 0.280 366 G HA3 -0.306 3.684 3.960 0.049 0.000 0.280 366 G C 0.295 175.191 174.900 -0.006 0.000 1.047 366 G CA 0.370 45.478 45.100 0.014 0.000 0.869 366 G HN 0.647 nan 8.290 nan 0.000 0.502 367 Q N -2.510 117.260 119.800 -0.050 0.000 2.460 367 Q HA -0.185 4.184 4.340 0.049 0.000 0.248 367 Q C 1.492 177.460 176.000 -0.054 0.000 0.847 367 Q CA 1.609 57.373 55.803 -0.065 0.000 1.214 367 Q CB -1.534 27.182 28.738 -0.037 0.000 1.523 367 Q HN 0.646 nan 8.270 nan 0.000 0.602 368 N N -1.106 117.571 118.700 -0.038 0.000 2.396 368 N HA 0.027 4.796 4.740 0.049 0.000 0.180 368 N C -0.163 175.298 175.510 -0.081 0.000 1.028 368 N CA 0.975 54.024 53.050 -0.002 0.000 0.893 368 N CB 0.512 39.045 38.487 0.076 0.000 0.967 368 N HN 0.140 nan 8.380 nan 0.000 0.440 369 V N -0.038 119.737 119.914 -0.232 0.000 2.531 369 V HA 0.353 4.503 4.120 0.049 0.000 0.301 369 V C 0.100 175.991 176.094 -0.337 0.000 1.034 369 V CA -0.577 61.486 62.300 -0.395 0.000 0.865 369 V CB 2.051 33.282 31.823 -0.987 0.000 0.995 369 V HN -0.080 nan 8.190 nan 0.000 0.424 370 T N 3.437 117.873 114.554 -0.197 0.000 2.940 370 T HA 0.597 4.977 4.350 0.049 0.000 0.288 370 T C -0.759 173.899 174.700 -0.071 0.000 1.045 370 T CA -0.214 61.812 62.100 -0.123 0.000 1.018 370 T CB 1.381 70.211 68.868 -0.062 0.000 1.151 370 T HN 0.762 nan 8.240 nan 0.000 0.529 371 c N 1.837 120.416 118.600 -0.036 0.000 2.561 371 c HA 0.965 5.565 4.570 0.049 0.000 0.319 371 c C 0.059 174.157 174.090 0.014 0.000 1.198 371 c CA -0.920 55.422 56.329 0.022 0.000 1.665 371 c CB 0.695 43.222 42.510 0.029 0.000 2.258 371 c HN 0.985 nan 8.230 nan 0.000 0.493 372 A N 1.551 124.386 122.820 0.026 0.000 2.414 372 A HA 0.919 5.269 4.320 0.049 0.000 0.306 372 A C -0.542 177.041 177.584 -0.002 0.000 1.054 372 A CA -0.251 51.782 52.037 -0.006 0.000 0.724 372 A CB 1.196 20.177 19.000 -0.031 0.000 1.267 372 A HN 0.821 nan 8.150 nan 0.000 0.418 373 T N 0.801 115.343 114.554 -0.019 0.000 2.876 373 T HA 0.789 5.168 4.350 0.049 0.000 0.289 373 T C -0.277 174.395 174.700 -0.047 0.000 1.014 373 T CA 0.071 62.158 62.100 -0.022 0.000 0.986 373 T CB 1.733 70.594 68.868 -0.012 0.000 1.021 373 T HN 1.540 nan 8.240 nan 0.000 0.458 374 A N 0.968 123.752 122.820 -0.060 0.000 2.515 374 A HA 0.747 5.097 4.320 0.049 0.000 0.296 374 A C 0.877 178.411 177.584 -0.083 0.000 1.094 374 A CA -0.692 51.297 52.037 -0.080 0.000 0.718 374 A CB 1.350 20.284 19.000 -0.110 0.000 1.307 374 A HN 0.645 nan 8.150 nan 0.000 0.408 375 S N -0.307 115.342 115.700 -0.086 0.000 2.489 375 S HA 0.110 4.610 4.470 0.049 0.000 0.228 375 S C 0.884 175.415 174.600 -0.115 0.000 0.995 375 S CA 1.384 59.530 58.200 -0.091 0.000 0.934 375 S CB -0.227 62.927 63.200 -0.076 0.000 0.771 375 S HN 1.275 nan 8.310 nan 0.000 0.522 376 T N -3.176 111.304 114.554 -0.123 0.000 2.864 376 T HA 0.346 4.726 4.350 0.049 0.000 0.299 376 T C 0.778 175.365 174.700 -0.187 0.000 1.166 376 T CA -0.554 61.460 62.100 -0.144 0.000 1.007 376 T CB 1.238 70.039 68.868 -0.111 0.000 1.219 376 T HN -0.204 nan 8.240 nan 0.000 0.506 377 T N 1.014 115.414 114.554 -0.257 0.000 2.746 377 T HA -0.089 4.291 4.350 0.049 0.000 0.267 377 T C 1.348 175.831 174.700 -0.362 0.000 1.039 377 T CA 1.726 63.586 62.100 -0.400 0.000 1.142 377 T CB -0.559 67.803 68.868 -0.843 0.000 0.866 377 T HN 0.684 nan 8.240 nan 0.000 0.444 378 D N 1.285 121.524 120.400 -0.268 0.000 2.117 378 D HA -0.091 4.579 4.640 0.049 0.000 0.197 378 D C 1.956 178.066 176.300 -0.318 0.000 0.987 378 D CA 0.936 54.844 54.000 -0.153 0.000 0.829 378 D CB -0.348 40.512 40.800 0.100 0.000 0.961 378 D HN 0.341 nan 8.370 nan 0.000 0.460 379 D N -0.213 120.043 120.400 -0.240 0.000 2.178 379 D HA -0.084 4.586 4.640 0.049 0.000 0.202 379 D C 2.085 178.232 176.300 -0.254 0.000 0.974 379 D CA 0.357 54.209 54.000 -0.246 0.000 0.841 379 D CB -0.218 40.485 40.800 -0.162 0.000 0.953 379 D HN 0.198 nan 8.370 nan 0.000 0.478 380 c N 0.788 119.246 118.600 -0.238 0.000 2.440 380 c HA -0.083 4.517 4.570 0.049 0.000 0.278 380 c C 2.663 176.600 174.090 -0.254 0.000 1.295 380 c CA -0.091 56.105 56.329 -0.222 0.000 1.738 380 c CB -0.701 41.682 42.510 -0.212 0.000 1.987 380 c HN 0.317 nan 8.230 nan 0.000 0.492 381 I N 0.358 120.750 120.570 -0.297 0.000 2.226 381 I HA -0.131 4.069 4.170 0.049 0.000 0.245 381 I C 2.526 178.431 176.117 -0.353 0.000 1.100 381 I CA 1.552 62.675 61.300 -0.296 0.000 1.374 381 I CB -1.559 36.274 38.000 -0.278 0.000 1.057 381 I HN 0.138 nan 8.210 nan 0.000 0.413 382 V N 1.057 120.680 119.914 -0.484 0.000 2.295 382 V HA -0.255 3.895 4.120 0.049 0.000 0.246 382 V C 2.631 178.576 176.094 -0.248 0.000 1.049 382 V CA 1.442 63.488 62.300 -0.423 0.000 1.024 382 V CB -0.477 31.082 31.823 -0.440 0.000 0.648 382 V HN 0.331 nan 8.190 nan 0.000 0.447 383 L N -0.564 120.530 121.223 -0.215 0.000 2.079 383 L HA -0.168 4.202 4.340 0.049 0.000 0.210 383 L C 2.419 179.206 176.870 -0.138 0.000 1.081 383 L CA 1.126 55.874 54.840 -0.154 0.000 0.752 383 L CB -0.657 41.318 42.059 -0.140 0.000 0.896 383 L HN 0.232 nan 8.230 nan 0.000 0.433 384 V N -0.083 119.736 119.914 -0.159 0.000 2.307 384 V HA -0.268 3.882 4.120 0.049 0.000 0.245 384 V C 2.425 178.455 176.094 -0.107 0.000 1.045 384 V CA 1.423 63.643 62.300 -0.134 0.000 1.024 384 V CB -0.339 31.392 31.823 -0.154 0.000 0.651 384 V HN 0.316 nan 8.190 nan 0.000 0.449 385 L N -0.230 120.920 121.223 -0.122 0.000 1.990 385 L HA -0.265 4.105 4.340 0.049 0.000 0.213 385 L C 2.610 179.437 176.870 -0.072 0.000 1.072 385 L CA 1.913 56.697 54.840 -0.092 0.000 0.755 385 L CB -0.609 41.387 42.059 -0.106 0.000 0.889 385 L HN 0.296 nan 8.230 nan 0.000 0.432 386 K N -0.469 119.881 120.400 -0.084 0.000 2.362 386 K HA -0.055 4.295 4.320 0.049 0.000 0.200 386 K C 1.289 177.858 176.600 -0.052 0.000 1.046 386 K CA 0.768 57.016 56.287 -0.065 0.000 0.952 386 K CB -0.099 32.357 32.500 -0.073 0.000 0.753 386 K HN 0.548 nan 8.250 nan 0.000 0.466 387 G N 1.484 110.250 108.800 -0.056 0.000 2.141 387 G HA2 -0.276 3.713 3.960 0.049 0.000 0.242 387 G HA3 -0.276 3.713 3.960 0.049 0.000 0.242 387 G C 0.445 175.320 174.900 -0.041 0.000 0.982 387 G CA 0.420 45.495 45.100 -0.041 0.000 0.662 387 G HN 0.429 nan 8.290 nan 0.000 0.527 388 E N -0.134 120.033 120.200 -0.055 0.000 2.435 388 E HA 0.459 4.839 4.350 0.049 0.000 0.195 388 E C 1.277 177.845 176.600 -0.053 0.000 1.029 388 E CA 0.755 57.124 56.400 -0.051 0.000 0.865 388 E CB 0.267 29.932 29.700 -0.058 0.000 0.833 388 E HN 0.864 nan 8.360 nan 0.000 0.510 389 A N 0.059 122.838 122.820 -0.068 0.000 2.515 389 A HA 0.329 4.678 4.320 0.049 0.000 0.296 389 A C -0.452 177.083 177.584 -0.081 0.000 1.094 389 A CA -0.742 51.249 52.037 -0.078 0.000 0.718 389 A CB 1.444 20.374 19.000 -0.117 0.000 1.307 389 A HN -0.115 nan 8.150 nan 0.000 0.408 390 D N -0.139 120.213 120.400 -0.080 0.000 2.338 390 D HA 0.417 5.087 4.640 0.049 0.000 0.224 390 D C 0.729 176.936 176.300 -0.156 0.000 0.967 390 D CA 1.732 55.694 54.000 -0.064 0.000 0.896 390 D CB 0.758 41.575 40.800 0.027 0.000 1.028 390 D HN 0.833 nan 8.370 nan 0.000 0.493 391 A N 0.093 122.711 122.820 -0.337 0.000 2.581 391 A HA 0.708 5.058 4.320 0.049 0.000 0.290 391 A C -1.763 175.152 177.584 -1.116 0.000 1.119 391 A CA -0.706 50.993 52.037 -0.562 0.000 0.670 391 A CB 1.244 19.974 19.000 -0.449 0.000 1.280 391 A HN 0.165 nan 8.150 nan 0.000 0.425 392 L N -1.868 118.777 121.223 -0.962 0.000 2.794 392 L HA 0.712 5.082 4.340 0.049 0.000 0.261 392 L C -1.240 175.452 176.870 -0.296 0.000 0.989 392 L CA -0.930 53.379 54.840 -0.885 0.000 0.900 392 L CB 1.735 43.486 42.059 -0.514 0.000 1.473 392 L HN 0.688 nan 8.230 nan 0.000 0.414 393 N N 0.974 119.653 118.700 -0.035 0.000 2.479 393 N HA 0.777 5.546 4.740 0.049 0.000 0.285 393 N C -1.521 174.033 175.510 0.073 0.000 1.075 393 N CA -0.196 52.918 53.050 0.107 0.000 0.967 393 N CB 1.149 39.700 38.487 0.105 0.000 1.137 393 N HN 0.706 nan 8.380 nan 0.000 0.472 394 L N 1.285 122.569 121.223 0.100 0.000 2.388 394 L HA 0.398 4.768 4.340 0.049 0.000 0.264 394 L C -0.314 176.528 176.870 -0.047 0.000 0.998 394 L CA -1.241 53.645 54.840 0.076 0.000 0.817 394 L CB 1.958 44.092 42.059 0.126 0.000 1.338 394 L HN 0.578 nan 8.230 nan 0.000 0.414 395 D N 0.863 121.084 120.400 -0.299 0.000 2.382 395 D HA 0.143 4.812 4.640 0.049 0.000 0.240 395 D C 1.311 177.631 176.300 0.033 0.000 1.146 395 D CA 0.525 54.170 54.000 -0.590 0.000 0.897 395 D CB 1.734 42.242 40.800 -0.488 0.000 1.197 395 D HN 0.613 nan 8.370 nan 0.000 0.432 396 G N 1.768 110.712 108.800 0.240 0.000 2.475 396 G HA2 -0.235 3.754 3.960 0.049 0.000 0.220 396 G HA3 -0.235 3.754 3.960 0.049 0.000 0.220 396 G C 1.402 176.530 174.900 0.381 0.000 1.125 396 G CA 0.736 46.061 45.100 0.376 0.000 0.755 396 G HN 0.635 nan 8.290 nan 0.000 0.565 397 G N -0.142 108.790 108.800 0.220 0.000 2.442 397 G HA2 -0.196 3.793 3.960 0.049 0.000 0.219 397 G HA3 -0.196 3.793 3.960 0.049 0.000 0.219 397 G C 1.577 176.549 174.900 0.119 0.000 1.141 397 G CA 1.039 46.198 45.100 0.098 0.000 0.763 397 G HN 0.454 nan 8.290 nan 0.000 0.554 398 Y N 0.338 120.739 120.300 0.167 0.000 2.365 398 Y HA 0.160 4.742 4.550 0.052 0.000 0.293 398 Y C 2.725 178.700 175.900 0.125 0.000 1.119 398 Y CA -0.710 57.465 58.100 0.125 0.000 1.203 398 Y CB -0.231 38.266 38.460 0.062 0.000 1.026 398 Y HN 0.048 nan 8.280 nan 0.000 0.549 399 I N -0.641 120.109 120.570 0.300 0.000 2.264 399 I HA -0.352 3.847 4.170 0.049 0.000 0.248 399 I C 2.256 178.490 176.117 0.194 0.000 1.111 399 I CA 1.480 62.913 61.300 0.223 0.000 1.382 399 I CB -1.456 36.711 38.000 0.278 0.000 1.060 399 I HN 0.261 nan 8.210 nan 0.000 0.418 400 Y N 1.978 122.371 120.300 0.156 0.000 2.114 400 Y HA -0.269 4.312 4.550 0.052 0.000 0.284 400 Y C 2.760 178.631 175.900 -0.047 0.000 1.143 400 Y CA 2.440 60.605 58.100 0.108 0.000 1.135 400 Y CB -0.551 37.965 38.460 0.092 0.000 0.980 400 Y HN 0.077 nan 8.280 nan 0.000 0.499 401 T N 0.902 115.520 114.554 0.107 0.000 2.622 401 T HA -0.261 4.119 4.350 0.049 0.000 0.266 401 T C 2.114 176.755 174.700 -0.098 0.000 1.047 401 T CA 1.894 63.992 62.100 -0.003 0.000 1.159 401 T CB -0.976 68.001 68.868 0.182 0.000 0.863 401 T HN 0.519 nan 8.240 nan 0.000 0.422 402 A N 1.348 124.157 122.820 -0.018 0.000 1.917 402 A HA 0.001 4.350 4.320 0.049 0.000 0.219 402 A C 2.626 180.065 177.584 -0.242 0.000 1.182 402 A CA 2.126 54.126 52.037 -0.062 0.000 0.633 402 A CB -1.464 17.518 19.000 -0.030 0.000 0.819 402 A HN 0.543 nan 8.150 nan 0.000 0.448 403 G N -0.409 108.089 108.800 -0.504 0.000 2.440 403 G HA2 -0.244 3.746 3.960 0.049 0.000 0.218 403 G HA3 -0.244 3.746 3.960 0.049 0.000 0.218 403 G C 1.582 175.949 174.900 -0.889 0.000 1.154 403 G CA 1.019 45.507 45.100 -1.020 0.000 0.767 403 G HN 0.583 nan 8.290 nan 0.000 0.552 404 K N -0.518 119.438 120.400 -0.739 0.000 2.360 404 K HA -0.017 4.332 4.320 0.049 0.000 0.201 404 K C 1.468 177.942 176.600 -0.209 0.000 1.046 404 K CA 0.562 56.612 56.287 -0.395 0.000 0.945 404 K CB -0.136 32.147 32.500 -0.361 0.000 0.750 404 K HN 0.314 nan 8.250 nan 0.000 0.464 405 c N 0.601 119.092 118.600 -0.182 0.000 2.688 405 c HA 0.246 4.845 4.570 0.049 0.000 0.297 405 c C 1.402 175.452 174.090 -0.068 0.000 1.308 405 c CA 0.040 56.329 56.329 -0.067 0.000 1.726 405 c CB -0.748 41.780 42.510 0.030 0.000 1.982 405 c HN 0.751 nan 8.230 nan 0.000 0.604 406 G N 0.931 109.670 108.800 -0.101 0.000 2.179 406 G HA2 -0.219 3.771 3.960 0.049 0.000 0.260 406 G HA3 -0.219 3.771 3.960 0.049 0.000 0.260 406 G C 0.116 174.987 174.900 -0.048 0.000 0.977 406 G CA -0.060 45.008 45.100 -0.054 0.000 0.641 406 G HN 0.518 nan 8.290 nan 0.000 0.533 407 L N 0.565 121.741 121.223 -0.079 0.000 2.436 407 L HA 0.616 4.986 4.340 0.049 0.000 0.265 407 L C 1.017 177.868 176.870 -0.033 0.000 1.168 407 L CA -0.548 54.258 54.840 -0.056 0.000 0.815 407 L CB 1.310 43.327 42.059 -0.070 0.000 1.109 407 L HN 0.320 nan 8.230 nan 0.000 0.462 408 V N -0.277 119.634 119.914 -0.005 0.000 2.735 408 V HA 0.580 4.729 4.120 0.049 0.000 0.310 408 V C -2.548 173.552 176.094 0.009 0.000 1.061 408 V CA -2.321 59.997 62.300 0.030 0.000 0.913 408 V CB 1.578 33.430 31.823 0.048 0.000 1.005 408 V HN 0.551 nan 8.190 nan 0.000 0.428 409 P HA 0.207 nan 4.420 nan 0.000 0.268 409 P C 0.229 177.509 177.300 -0.032 0.000 1.204 409 P CA 0.160 63.205 63.100 -0.091 0.000 0.768 409 P CB 1.978 33.522 31.700 -0.259 0.000 0.842 410 V N 3.543 123.452 119.914 -0.008 0.000 2.840 410 V HA 0.197 4.347 4.120 0.049 0.000 0.234 410 V C 0.945 177.081 176.094 0.070 0.000 1.159 410 V CA 0.883 63.211 62.300 0.047 0.000 1.194 410 V CB -0.114 31.756 31.823 0.080 0.000 0.971 410 V HN 0.402 nan 8.190 nan 0.000 0.494 411 L N -0.428 120.851 121.223 0.094 0.000 2.434 411 L HA 0.831 5.200 4.340 0.049 0.000 0.260 411 L C -0.832 176.115 176.870 0.129 0.000 0.983 411 L CA -0.526 54.387 54.840 0.122 0.000 0.820 411 L CB 2.132 44.291 42.059 0.167 0.000 1.361 411 L HN 0.194 nan 8.230 nan 0.000 0.410 412 A N 1.354 124.257 122.820 0.139 0.000 2.356 412 A HA 0.645 4.995 4.320 0.049 0.000 0.323 412 A C -0.647 177.030 177.584 0.155 0.000 1.119 412 A CA -0.586 51.559 52.037 0.180 0.000 0.790 412 A CB 1.089 20.259 19.000 0.284 0.000 1.273 412 A HN 0.734 nan 8.150 nan 0.000 0.452 413 E N 0.573 120.877 120.200 0.174 0.000 2.398 413 E HA 0.125 4.505 4.350 0.049 0.000 0.263 413 E C -0.621 175.989 176.600 0.016 0.000 1.046 413 E CA 0.218 56.654 56.400 0.059 0.000 0.908 413 E CB 0.595 30.347 29.700 0.087 0.000 0.963 413 E HN 0.590 nan 8.360 nan 0.000 0.431 414 N N 1.394 120.043 118.700 -0.084 0.000 2.454 414 N HA 0.153 4.923 4.740 0.049 0.000 0.291 414 N C -1.240 174.198 175.510 -0.119 0.000 1.079 414 N CA -0.574 52.433 53.050 -0.071 0.000 0.893 414 N CB 1.260 39.714 38.487 -0.055 0.000 1.512 414 N HN 0.371 nan 8.380 nan 0.000 0.497 415 R N 1.498 121.940 120.500 -0.096 0.000 2.643 415 R HA 0.363 4.733 4.340 0.049 0.000 0.272 415 R C -0.390 175.857 176.300 -0.089 0.000 0.995 415 R CA -0.901 55.133 56.100 -0.111 0.000 1.032 415 R CB 1.110 31.341 30.300 -0.115 0.000 1.126 415 R HN 0.323 nan 8.270 nan 0.000 0.505 416 K N 1.046 121.393 120.400 -0.090 0.000 2.524 416 K HA 0.061 4.411 4.320 0.049 0.000 0.279 416 K C -0.633 175.925 176.600 -0.071 0.000 0.993 416 K CA -0.028 56.214 56.287 -0.074 0.000 1.030 416 K CB 0.394 32.849 32.500 -0.074 0.000 0.891 416 K HN 0.782 nan 8.250 nan 0.000 0.488 417 S N 0.652 116.322 115.700 -0.050 0.000 2.570 417 S HA 0.261 4.761 4.470 0.049 0.000 0.286 417 S C 0.642 175.223 174.600 -0.031 0.000 1.099 417 S CA -0.421 57.754 58.200 -0.041 0.000 0.913 417 S CB 1.851 65.045 63.200 -0.011 0.000 1.085 417 S HN 0.685 nan 8.310 nan 0.000 0.480 418 S N 1.405 117.080 115.700 -0.041 0.000 2.336 418 S HA 0.122 4.622 4.470 0.049 0.000 0.216 418 S C 0.870 175.456 174.600 -0.022 0.000 1.032 418 S CA 0.284 58.461 58.200 -0.038 0.000 0.973 418 S CB -0.593 62.576 63.200 -0.053 0.000 0.888 418 S HN 0.804 nan 8.310 nan 0.000 0.455 419 K N 1.430 121.813 120.400 -0.028 0.000 2.295 419 K HA 0.029 4.378 4.320 0.049 0.000 0.270 419 K C -0.764 175.865 176.600 0.048 0.000 1.011 419 K CA 0.185 56.449 56.287 -0.039 0.000 0.953 419 K CB -0.232 32.217 32.500 -0.085 0.000 0.956 419 K HN 0.640 nan 8.250 nan 0.000 0.477 420 H N 0.270 119.321 119.070 -0.032 0.000 2.960 420 H HA -0.140 4.446 4.556 0.049 0.000 0.325 420 H C 0.663 175.974 175.328 -0.029 0.000 1.301 420 H CA 0.575 56.606 56.048 -0.028 0.000 1.190 420 H CB -0.999 28.745 29.762 -0.029 0.000 1.462 420 H HN 0.725 nan 8.280 nan 0.000 0.442 421 S N -2.245 113.509 115.700 0.091 0.000 2.470 421 S HA -0.062 4.438 4.470 0.049 0.000 0.222 421 S C 2.037 176.656 174.600 0.031 0.000 1.024 421 S CA 0.526 58.748 58.200 0.037 0.000 0.931 421 S CB 0.394 63.602 63.200 0.012 0.000 0.791 421 S HN 0.407 nan 8.310 nan 0.000 0.513 422 S N 2.460 118.189 115.700 0.048 0.000 2.395 422 S HA 0.224 4.724 4.470 0.049 0.000 0.225 422 S C 0.753 175.366 174.600 0.023 0.000 1.027 422 S CA 0.083 58.302 58.200 0.033 0.000 0.965 422 S CB -0.810 62.413 63.200 0.038 0.000 0.812 422 S HN 0.495 nan 8.310 nan 0.000 0.482 423 L N 2.646 123.884 121.223 0.025 0.000 2.418 423 L HA 0.395 4.765 4.340 0.049 0.000 0.265 423 L C -0.324 176.531 176.870 -0.024 0.000 1.143 423 L CA -0.966 53.868 54.840 -0.010 0.000 0.809 423 L CB 0.016 42.047 42.059 -0.047 0.000 1.124 423 L HN -0.011 nan 8.230 nan 0.000 0.456 424 D N -0.736 119.649 120.400 -0.024 0.000 2.368 424 D HA -0.023 4.647 4.640 0.049 0.000 0.240 424 D C 0.749 177.028 176.300 -0.035 0.000 1.169 424 D CA -0.464 53.522 54.000 -0.023 0.000 0.906 424 D CB 0.544 41.335 40.800 -0.015 0.000 1.187 424 D HN 0.621 nan 8.370 nan 0.000 0.435 425 c N 1.011 119.593 118.600 -0.030 0.000 2.413 425 c HA -0.175 4.425 4.570 0.049 0.000 0.276 425 c C 2.513 176.584 174.090 -0.032 0.000 1.236 425 c CA 0.725 57.031 56.329 -0.037 0.000 1.735 425 c CB -0.810 41.680 42.510 -0.033 0.000 2.031 425 c HN 0.527 nan 8.230 nan 0.000 0.474 426 V N 1.020 120.925 119.914 -0.016 0.000 2.688 426 V HA -0.154 3.996 4.120 0.049 0.000 0.256 426 V C 2.036 178.127 176.094 -0.005 0.000 1.084 426 V CA 1.932 64.231 62.300 -0.001 0.000 1.103 426 V CB -0.731 31.099 31.823 0.012 0.000 0.688 426 V HN 0.638 nan 8.190 nan 0.000 0.480 427 L N -1.376 119.833 121.223 -0.024 0.000 2.731 427 L HA 0.253 4.623 4.340 0.049 0.000 0.240 427 L C 1.328 178.154 176.870 -0.073 0.000 1.120 427 L CA -0.101 54.720 54.840 -0.032 0.000 0.913 427 L CB 0.138 42.182 42.059 -0.026 0.000 1.213 427 L HN 0.142 nan 8.230 nan 0.000 0.515 428 R N 2.489 122.926 120.500 -0.106 0.000 2.590 428 R HA 0.185 4.555 4.340 0.049 0.000 0.274 428 R C -2.209 173.982 176.300 -0.181 0.000 1.061 428 R CA -1.342 54.631 56.100 -0.211 0.000 1.081 428 R CB 0.684 30.870 30.300 -0.189 0.000 0.984 428 R HN -0.141 nan 8.270 nan 0.000 0.448 429 P HA 0.075 nan 4.420 nan 0.000 0.275 429 P C -0.819 176.438 177.300 -0.070 0.000 1.266 429 P CA -0.277 62.755 63.100 -0.112 0.000 0.793 429 P CB 0.473 32.125 31.700 -0.080 0.000 1.074 430 T N -3.502 111.039 114.554 -0.022 0.000 2.875 430 T HA 0.334 4.714 4.350 0.049 0.000 0.284 430 T C 0.807 175.492 174.700 -0.025 0.000 0.995 430 T CA -0.471 61.624 62.100 -0.009 0.000 1.060 430 T CB 1.408 70.296 68.868 0.034 0.000 0.967 430 T HN 0.321 nan 8.240 nan 0.000 0.476 431 E N 1.396 121.581 120.200 -0.024 0.000 2.250 431 E HA 0.384 4.764 4.350 0.049 0.000 0.192 431 E C 1.053 177.604 176.600 -0.082 0.000 0.986 431 E CA 0.604 56.979 56.400 -0.041 0.000 0.849 431 E CB -0.072 29.608 29.700 -0.033 0.000 0.797 431 E HN 1.174 nan 8.360 nan 0.000 0.482 432 G N 0.101 108.857 108.800 -0.074 0.000 2.712 432 G HA2 -0.215 3.774 3.960 0.049 0.000 0.686 432 G HA3 -0.215 3.774 3.960 0.049 0.000 0.686 432 G C -0.827 174.012 174.900 -0.103 0.000 1.321 432 G CA -0.372 44.639 45.100 -0.149 0.000 0.813 432 G HN 0.200 nan 8.290 nan 0.000 0.599 433 Y N -1.424 118.799 120.300 -0.128 0.000 2.567 433 Y HA 0.842 5.418 4.550 0.044 0.000 0.333 433 Y C 0.367 176.168 175.900 -0.164 0.000 1.106 433 Y CA -1.972 56.036 58.100 -0.153 0.000 1.157 433 Y CB 1.177 39.536 38.460 -0.168 0.000 1.277 433 Y HN 0.569 nan 8.280 nan 0.000 0.490 434 L N 2.783 124.034 121.223 0.047 0.000 2.292 434 L HA 0.709 5.078 4.340 0.049 0.000 0.284 434 L C 0.003 176.947 176.870 0.123 0.000 1.065 434 L CA -1.147 53.665 54.840 -0.048 0.000 0.806 434 L CB 1.317 43.313 42.059 -0.106 0.000 1.175 434 L HN 0.904 nan 8.230 nan 0.000 0.431 435 A N 4.101 126.992 122.820 0.119 0.000 2.274 435 A HA 0.697 5.047 4.320 0.049 0.000 0.309 435 A C -0.252 177.451 177.584 0.199 0.000 1.226 435 A CA -0.477 51.679 52.037 0.199 0.000 0.853 435 A CB 0.894 19.999 19.000 0.175 0.000 1.146 435 A HN 0.564 nan 8.150 nan 0.000 0.518 436 V N -0.809 119.229 119.914 0.206 0.000 3.074 436 V HA 0.966 5.115 4.120 0.049 0.000 0.314 436 V C 0.028 176.257 176.094 0.225 0.000 1.117 436 V CA -0.628 61.790 62.300 0.196 0.000 1.014 436 V CB 1.518 33.429 31.823 0.147 0.000 1.057 436 V HN 1.548 nan 8.190 nan 0.000 0.438 437 A N 1.857 124.802 122.820 0.208 0.000 2.303 437 A HA 0.855 5.205 4.320 0.049 0.000 0.320 437 A C -0.581 177.031 177.584 0.046 0.000 1.192 437 A CA -0.605 51.500 52.037 0.113 0.000 0.821 437 A CB 1.119 20.312 19.000 0.322 0.000 1.188 437 A HN 1.303 nan 8.150 nan 0.000 0.492 438 V N 3.023 122.911 119.914 -0.043 0.000 2.581 438 V HA 0.730 4.880 4.120 0.049 0.000 0.303 438 V C 0.229 176.339 176.094 0.027 0.000 1.041 438 V CA -0.413 61.912 62.300 0.042 0.000 0.907 438 V CB 1.295 33.171 31.823 0.089 0.000 0.994 438 V HN 1.149 nan 8.190 nan 0.000 0.442 439 V N 1.090 121.072 119.914 0.114 0.000 3.167 439 V HA 0.776 4.926 4.120 0.049 0.000 0.310 439 V C -0.766 175.424 176.094 0.160 0.000 1.207 439 V CA -1.354 60.998 62.300 0.086 0.000 1.059 439 V CB 2.160 34.007 31.823 0.039 0.000 1.079 439 V HN 0.654 nan 8.190 nan 0.000 0.446 440 K N 1.332 121.759 120.400 0.045 0.000 2.234 440 K HA 0.371 4.720 4.320 0.049 0.000 0.282 440 K C 0.999 177.544 176.600 -0.092 0.000 1.039 440 K CA -0.073 56.163 56.287 -0.085 0.000 0.928 440 K CB 1.280 33.708 32.500 -0.120 0.000 1.039 440 K HN 0.825 nan 8.250 nan 0.000 0.470 441 K N 2.853 123.160 120.400 -0.155 0.000 2.032 441 K HA -0.179 4.171 4.320 0.049 0.000 0.209 441 K C 1.291 177.841 176.600 -0.083 0.000 1.048 441 K CA 1.738 57.967 56.287 -0.096 0.000 0.927 441 K CB -0.113 32.316 32.500 -0.118 0.000 0.712 441 K HN 0.683 nan 8.250 nan 0.000 0.441 442 A N 1.490 124.243 122.820 -0.112 0.000 2.186 442 A HA -0.143 4.206 4.320 0.049 0.000 0.219 442 A C 1.261 178.809 177.584 -0.060 0.000 1.159 442 A CA 1.094 53.080 52.037 -0.085 0.000 0.680 442 A CB -0.436 18.505 19.000 -0.099 0.000 0.787 442 A HN 0.352 nan 8.150 nan 0.000 0.467 443 N N 1.589 120.256 118.700 -0.054 0.000 3.331 443 N HA 0.078 4.847 4.740 0.049 0.000 0.303 443 N C -0.807 174.691 175.510 -0.021 0.000 1.326 443 N CA -0.058 52.971 53.050 -0.035 0.000 1.207 443 N CB -0.238 38.229 38.487 -0.033 0.000 1.477 443 N HN 0.561 nan 8.380 nan 0.000 0.541 444 E N -0.718 119.470 120.200 -0.021 0.000 2.481 444 E HA 0.173 4.552 4.350 0.049 0.000 0.263 444 E C 0.990 177.588 176.600 -0.003 0.000 0.992 444 E CA 0.508 56.901 56.400 -0.011 0.000 0.938 444 E CB 0.387 30.080 29.700 -0.013 0.000 0.933 444 E HN 0.442 nan 8.360 nan 0.000 0.453 445 G N 2.006 110.810 108.800 0.007 0.000 2.157 445 G HA2 -0.275 3.714 3.960 0.049 0.000 0.248 445 G HA3 -0.275 3.714 3.960 0.049 0.000 0.248 445 G C -0.192 174.719 174.900 0.019 0.000 0.979 445 G CA 0.047 45.154 45.100 0.012 0.000 0.650 445 G HN 0.387 nan 8.290 nan 0.000 0.529 446 L N 2.850 124.086 121.223 0.022 0.000 2.261 446 L HA 0.740 5.110 4.340 0.049 0.000 0.289 446 L C 0.802 177.708 176.870 0.060 0.000 1.059 446 L CA 0.357 55.215 54.840 0.030 0.000 0.816 446 L CB 0.729 42.800 42.059 0.020 0.000 1.191 446 L HN 0.515 nan 8.230 nan 0.000 0.431 447 T N 0.826 115.424 114.554 0.073 0.000 2.927 447 T HA 0.183 4.562 4.350 0.049 0.000 0.286 447 T C 0.783 175.583 174.700 0.167 0.000 1.040 447 T CA -0.576 61.601 62.100 0.129 0.000 1.010 447 T CB 0.603 69.545 68.868 0.124 0.000 1.177 447 T HN 0.683 nan 8.240 nan 0.000 0.546 448 W N 1.199 122.551 121.300 0.088 0.000 2.350 448 W HA -0.106 4.573 4.660 0.031 0.000 0.289 448 W C 0.697 177.292 176.519 0.127 0.000 1.215 448 W CA 1.203 58.621 57.345 0.121 0.000 1.236 448 W CB -0.335 29.183 29.460 0.097 0.000 1.130 448 W HN 0.623 nan 8.180 nan 0.000 0.541 449 N N 0.437 119.222 118.700 0.142 0.000 2.434 449 N HA -0.073 4.697 4.740 0.049 0.000 0.196 449 N C 0.486 175.993 175.510 -0.005 0.000 1.183 449 N CA 1.232 54.322 53.050 0.066 0.000 0.849 449 N CB 0.137 38.705 38.487 0.136 0.000 0.992 449 N HN 0.100 nan 8.380 nan 0.000 0.460 450 S N -1.121 114.558 115.700 -0.036 0.000 2.941 450 S HA 0.285 4.785 4.470 0.049 0.000 0.248 450 S C 0.876 175.425 174.600 -0.084 0.000 0.962 450 S CA -0.498 57.669 58.200 -0.055 0.000 1.092 450 S CB -0.587 62.600 63.200 -0.021 0.000 1.113 450 S HN 0.046 nan 8.310 nan 0.000 0.512 451 L N 0.702 121.854 121.223 -0.119 0.000 2.341 451 L HA 0.253 4.622 4.340 0.049 0.000 0.214 451 L C 1.451 178.109 176.870 -0.353 0.000 1.115 451 L CA 0.390 55.196 54.840 -0.058 0.000 0.820 451 L CB -0.081 42.007 42.059 0.049 0.000 0.944 451 L HN 0.354 nan 8.230 nan 0.000 0.452 452 K N 1.337 121.350 120.400 -0.646 0.000 2.491 452 K HA -0.129 4.221 4.320 0.049 0.000 0.279 452 K C -0.137 176.111 176.600 -0.587 0.000 1.026 452 K CA 0.599 56.205 56.287 -1.134 0.000 1.070 452 K CB 0.304 32.371 32.500 -0.722 0.000 0.887 452 K HN 0.119 nan 8.250 nan 0.000 0.481 453 D N 1.189 121.245 120.400 -0.573 0.000 3.077 453 D HA -0.154 4.515 4.640 0.049 0.000 0.212 453 D C -0.238 176.037 176.300 -0.041 0.000 1.125 453 D CA 1.179 55.049 54.000 -0.217 0.000 0.970 453 D CB -0.319 40.380 40.800 -0.168 0.000 1.110 453 D HN 0.473 nan 8.370 nan 0.000 0.419 454 K N 0.424 120.858 120.400 0.056 0.000 2.362 454 K HA 0.455 4.805 4.320 0.049 0.000 0.245 454 K C 0.852 177.594 176.600 0.235 0.000 1.040 454 K CA -0.249 56.122 56.287 0.140 0.000 0.961 454 K CB 0.700 33.282 32.500 0.137 0.000 1.252 454 K HN -0.003 nan 8.250 nan 0.000 0.503 455 K N 0.840 121.283 120.400 0.072 0.000 2.182 455 K HA 0.306 4.655 4.320 0.049 0.000 0.262 455 K C -0.310 176.155 176.600 -0.226 0.000 0.957 455 K CA -0.478 55.797 56.287 -0.019 0.000 0.842 455 K CB 1.544 34.026 32.500 -0.029 0.000 1.099 455 K HN 0.677 nan 8.250 nan 0.000 0.438 456 S N 0.330 115.811 115.700 -0.365 0.000 2.566 456 S HA 0.565 5.064 4.470 0.049 0.000 0.298 456 S C -0.556 173.902 174.600 -0.238 0.000 1.083 456 S CA -0.855 57.030 58.200 -0.526 0.000 0.978 456 S CB 1.146 63.686 63.200 -1.100 0.000 1.073 456 S HN 0.610 nan 8.310 nan 0.000 0.491 457 c N 3.015 121.417 118.600 -0.331 0.000 2.340 457 c HA 0.649 5.249 4.570 0.049 0.000 0.323 457 c C -0.329 173.667 174.090 -0.156 0.000 1.260 457 c CA -0.573 55.660 56.329 -0.159 0.000 1.464 457 c CB -0.507 41.876 42.510 -0.212 0.000 2.156 457 c HN 0.898 nan 8.230 nan 0.000 0.476 458 H N 1.239 120.406 119.070 0.161 0.000 2.572 458 H HA 0.250 4.838 4.556 0.054 0.000 0.359 458 H C 0.973 176.384 175.328 0.137 0.000 1.134 458 H CA -0.075 56.120 56.048 0.246 0.000 1.187 458 H CB 2.030 32.003 29.762 0.353 0.000 1.597 458 H HN 0.708 nan 8.280 nan 0.000 0.524 459 T N 0.341 115.011 114.554 0.193 0.000 2.720 459 T HA 0.087 4.467 4.350 0.049 0.000 0.268 459 T C 0.828 175.475 174.700 -0.089 0.000 1.037 459 T CA 0.833 62.900 62.100 -0.056 0.000 1.144 459 T CB 0.140 68.880 68.868 -0.213 0.000 0.864 459 T HN 0.770 nan 8.240 nan 0.000 0.444 460 A N -0.603 122.255 122.820 0.063 0.000 2.592 460 A HA 0.514 4.864 4.320 0.049 0.000 0.300 460 A C -0.670 176.890 177.584 -0.040 0.000 0.994 460 A CA -0.770 51.311 52.037 0.073 0.000 0.707 460 A CB 0.423 19.521 19.000 0.164 0.000 1.273 460 A HN 0.339 nan 8.150 nan 0.000 0.413 461 V N 2.384 122.135 119.914 -0.272 0.000 2.788 461 V HA 0.278 4.427 4.120 0.049 0.000 0.307 461 V C 1.036 176.843 176.094 -0.479 0.000 1.069 461 V CA 2.050 63.856 62.300 -0.823 0.000 1.173 461 V CB 0.620 31.897 31.823 -0.911 0.000 0.925 461 V HN 1.154 nan 8.190 nan 0.000 0.492 462 D N 1.037 121.085 120.400 -0.587 0.000 2.911 462 D HA -0.149 4.521 4.640 0.049 0.000 0.199 462 D C 0.577 176.758 176.300 -0.199 0.000 1.041 462 D CA 1.245 55.131 54.000 -0.190 0.000 1.013 462 D CB -0.526 40.233 40.800 -0.069 0.000 1.093 462 D HN 0.697 nan 8.370 nan 0.000 0.431 463 R N 0.109 120.519 120.500 -0.150 0.000 2.528 463 R HA 0.485 4.854 4.340 0.049 0.000 0.271 463 R C 1.588 177.961 176.300 0.121 0.000 1.056 463 R CA 0.029 56.038 56.100 -0.152 0.000 1.117 463 R CB 0.607 30.807 30.300 -0.167 0.000 1.085 463 R HN -0.067 nan 8.270 nan 0.000 0.530 464 T N 1.245 115.903 114.554 0.172 0.000 2.545 464 T HA -0.233 4.147 4.350 0.049 0.000 0.261 464 T C 1.795 176.631 174.700 0.227 0.000 1.097 464 T CA 1.933 64.177 62.100 0.240 0.000 1.189 464 T CB -0.276 68.680 68.868 0.147 0.000 0.863 464 T HN 0.745 nan 8.240 nan 0.000 0.405 465 A N 0.993 124.002 122.820 0.315 0.000 1.968 465 A HA 0.249 4.598 4.320 0.049 0.000 0.217 465 A C 2.546 180.322 177.584 0.321 0.000 1.169 465 A CA 1.617 53.855 52.037 0.335 0.000 0.638 465 A CB -1.116 18.173 19.000 0.482 0.000 0.812 465 A HN 0.543 nan 8.150 nan 0.000 0.446 466 G N -2.743 106.238 108.800 0.303 0.000 2.511 466 G HA2 -0.024 3.965 3.960 0.049 0.000 0.217 466 G HA3 -0.024 3.965 3.960 0.049 0.000 0.217 466 G C 1.207 176.376 174.900 0.447 0.000 1.133 466 G CA 0.952 46.259 45.100 0.345 0.000 0.792 466 G HN 0.622 nan 8.290 nan 0.000 0.539 467 W N -0.351 120.995 121.300 0.076 0.000 5.014 467 W HA 0.063 4.754 4.660 0.053 0.000 0.183 467 W C 1.404 177.872 176.519 -0.085 0.000 1.511 467 W CA 0.182 57.515 57.345 -0.021 0.000 2.181 467 W CB -0.379 29.037 29.460 -0.074 0.000 0.906 467 W HN 0.039 nan 8.180 nan 0.000 0.985 468 N N 1.767 120.564 118.700 0.161 0.000 2.094 468 N HA -0.203 4.566 4.740 0.049 0.000 0.191 468 N C 1.536 177.032 175.510 -0.023 0.000 1.023 468 N CA 2.304 55.385 53.050 0.051 0.000 0.857 468 N CB -0.646 37.952 38.487 0.185 0.000 1.013 468 N HN 0.131 nan 8.380 nan 0.000 0.426 469 I N 1.673 122.266 120.570 0.038 0.000 2.162 469 I HA -0.118 4.081 4.170 0.049 0.000 0.238 469 I C -0.540 175.529 176.117 -0.080 0.000 1.076 469 I CA 1.153 62.462 61.300 0.015 0.000 1.353 469 I CB -2.373 35.656 38.000 0.049 0.000 1.063 469 I HN 0.072 nan 8.210 nan 0.000 0.408 470 P HA -0.184 nan 4.420 nan 0.000 0.214 470 P C 1.848 178.932 177.300 -0.361 0.000 1.163 470 P CA 1.769 64.693 63.100 -0.293 0.000 0.883 470 P CB -0.139 31.022 31.700 -0.898 0.000 0.788 471 M N -0.860 118.381 119.600 -0.598 0.000 2.254 471 M HA 0.020 4.530 4.480 0.049 0.000 0.265 471 M C 2.479 178.519 176.300 -0.433 0.000 1.066 471 M CA 1.600 56.472 55.300 -0.713 0.000 1.123 471 M CB -2.235 29.539 32.600 -1.377 0.000 1.388 471 M HN 0.011 nan 8.290 nan 0.000 0.425 472 G N 0.420 109.034 108.800 -0.310 0.000 2.418 472 G HA2 -0.143 3.846 3.960 0.049 0.000 0.217 472 G HA3 -0.143 3.846 3.960 0.049 0.000 0.217 472 G C 1.699 176.533 174.900 -0.109 0.000 1.158 472 G CA 0.449 45.450 45.100 -0.165 0.000 0.771 472 G HN 0.401 nan 8.290 nan 0.000 0.545 473 L N -0.155 121.019 121.223 -0.083 0.000 2.109 473 L HA 0.127 4.496 4.340 0.049 0.000 0.207 473 L C 2.781 179.650 176.870 -0.002 0.000 1.086 473 L CA 0.408 55.248 54.840 -0.001 0.000 0.760 473 L CB -0.238 41.868 42.059 0.079 0.000 0.910 473 L HN 0.168 nan 8.230 nan 0.000 0.437 474 I N -0.968 119.526 120.570 -0.128 0.000 2.252 474 I HA -0.238 3.961 4.170 0.049 0.000 0.245 474 I C 2.429 178.379 176.117 -0.278 0.000 1.102 474 I CA 0.833 61.924 61.300 -0.348 0.000 1.385 474 I CB -0.069 37.481 38.000 -0.750 0.000 1.064 474 I HN -0.004 nan 8.210 nan 0.000 0.414 475 V N 1.157 120.958 119.914 -0.189 0.000 2.295 475 V HA -0.298 3.852 4.120 0.049 0.000 0.246 475 V C 2.179 178.240 176.094 -0.055 0.000 1.049 475 V CA 1.981 64.232 62.300 -0.082 0.000 1.024 475 V CB -0.795 31.018 31.823 -0.016 0.000 0.648 475 V HN 0.446 nan 8.190 nan 0.000 0.447 476 N N 0.214 118.885 118.700 -0.048 0.000 2.069 476 N HA -0.203 4.567 4.740 0.049 0.000 0.191 476 N C 1.909 177.414 175.510 -0.009 0.000 1.031 476 N CA 1.653 54.690 53.050 -0.021 0.000 0.852 476 N CB -0.363 38.115 38.487 -0.016 0.000 1.018 476 N HN 0.616 nan 8.380 nan 0.000 0.423 477 Q N -1.030 118.769 119.800 -0.002 0.000 2.311 477 Q HA 0.073 4.442 4.340 0.049 0.000 0.203 477 Q C 1.321 177.326 176.000 0.008 0.000 0.954 477 Q CA 0.863 56.681 55.803 0.025 0.000 0.885 477 Q CB 0.103 28.891 28.738 0.083 0.000 0.963 477 Q HN 0.225 nan 8.270 nan 0.000 0.471 478 T N -0.944 113.592 114.554 -0.030 0.000 3.067 478 T HA 0.088 4.468 4.350 0.049 0.000 0.257 478 T C 1.298 175.996 174.700 -0.004 0.000 1.105 478 T CA 0.801 62.890 62.100 -0.020 0.000 1.104 478 T CB 0.003 68.827 68.868 -0.072 0.000 0.925 478 T HN 0.617 nan 8.240 nan 0.000 0.498 479 G N 1.296 110.091 108.800 -0.008 0.000 2.228 479 G HA2 -0.272 3.718 3.960 0.049 0.000 0.270 479 G HA3 -0.272 3.718 3.960 0.049 0.000 0.270 479 G C 0.414 175.313 174.900 -0.003 0.000 0.976 479 G CA 0.807 45.906 45.100 -0.002 0.000 0.636 479 G HN 0.729 nan 8.290 nan 0.000 0.542 480 S N -2.007 113.690 115.700 -0.005 0.000 2.621 480 S HA 0.559 5.058 4.470 0.049 0.000 0.302 480 S C 1.146 175.742 174.600 -0.006 0.000 1.093 480 S CA 0.142 58.338 58.200 -0.007 0.000 1.017 480 S CB 1.634 64.834 63.200 -0.001 0.000 1.077 480 S HN 0.578 nan 8.310 nan 0.000 0.517 481 c N 2.435 121.019 118.600 -0.026 0.000 2.926 481 c HA 0.459 5.059 4.570 0.049 0.000 0.272 481 c C 1.887 175.861 174.090 -0.193 0.000 1.249 481 c CA 0.136 56.435 56.329 -0.049 0.000 1.691 481 c CB -1.299 41.170 42.510 -0.068 0.000 1.983 481 c HN 0.883 nan 8.230 nan 0.000 0.615 482 A N 1.234 123.977 122.820 -0.128 0.000 2.358 482 A HA 0.150 4.500 4.320 0.049 0.000 0.232 482 A C 1.143 178.685 177.584 -0.071 0.000 1.498 482 A CA -0.127 51.820 52.037 -0.150 0.000 1.400 482 A CB -1.379 17.587 19.000 -0.056 0.000 0.852 482 A HN 0.789 nan 8.150 nan 0.000 0.605 483 F N -0.264 119.687 119.950 0.003 0.000 2.664 483 F HA -0.127 4.431 4.527 0.051 0.000 0.297 483 F C 1.436 177.282 175.800 0.076 0.000 1.164 483 F CA 0.565 58.550 58.000 -0.024 0.000 1.472 483 F CB -0.193 38.731 39.000 -0.127 0.000 1.108 483 F HN 0.438 nan 8.300 nan 0.000 0.596 484 D N 0.750 121.262 120.400 0.186 0.000 2.347 484 D HA -0.122 4.548 4.640 0.049 0.000 0.213 484 D C 0.903 177.329 176.300 0.211 0.000 0.985 484 D CA 0.536 54.704 54.000 0.280 0.000 0.879 484 D CB -0.496 40.361 40.800 0.095 0.000 0.919 484 D HN 0.596 nan 8.370 nan 0.000 0.526 485 E N -1.055 119.237 120.200 0.154 0.000 2.548 485 E HA 0.114 4.493 4.350 0.049 0.000 0.206 485 E C 0.542 177.212 176.600 0.117 0.000 1.005 485 E CA -0.444 56.024 56.400 0.114 0.000 0.951 485 E CB 0.103 29.835 29.700 0.054 0.000 1.035 485 E HN 0.121 nan 8.360 nan 0.000 0.470 486 F N 0.606 120.539 119.950 -0.029 0.000 2.179 486 F HA 0.119 4.672 4.527 0.043 0.000 0.292 486 F C 0.422 176.051 175.800 -0.285 0.000 1.089 486 F CA 0.626 58.497 58.000 -0.215 0.000 1.295 486 F CB 0.355 39.127 39.000 -0.381 0.000 1.041 486 F HN -0.188 nan 8.300 nan 0.000 0.487 487 F N 0.430 120.472 119.950 0.153 0.000 2.379 487 F HA 0.225 4.777 4.527 0.042 0.000 0.332 487 F C 1.762 177.586 175.800 0.039 0.000 1.096 487 F CA -0.252 57.780 58.000 0.052 0.000 1.105 487 F CB 1.078 40.205 39.000 0.210 0.000 1.189 487 F HN -0.086 nan 8.300 nan 0.000 0.515 488 S N 0.811 116.629 115.700 0.197 0.000 2.368 488 S HA -0.003 4.497 4.470 0.049 0.000 0.224 488 S C 0.180 174.867 174.600 0.146 0.000 1.029 488 S CA 0.606 58.875 58.200 0.114 0.000 0.988 488 S CB -0.242 62.997 63.200 0.065 0.000 0.838 488 S HN 0.722 nan 8.310 nan 0.000 0.462 489 Q N -0.624 119.280 119.800 0.174 0.000 2.482 489 Q HA 0.747 5.117 4.340 0.049 0.000 0.286 489 Q C -1.578 174.515 176.000 0.154 0.000 1.007 489 Q CA -0.653 55.239 55.803 0.149 0.000 0.801 489 Q CB 2.537 31.330 28.738 0.092 0.000 1.455 489 Q HN 0.286 nan 8.270 nan 0.000 0.398 490 S N -0.189 115.605 115.700 0.157 0.000 2.672 490 S HA 0.588 5.087 4.470 0.049 0.000 0.271 490 S C -1.712 172.987 174.600 0.166 0.000 1.171 490 S CA -0.690 57.608 58.200 0.163 0.000 0.817 490 S CB 1.670 65.033 63.200 0.272 0.000 1.150 490 S HN 0.719 nan 8.310 nan 0.000 0.478 491 c N 2.041 120.764 118.600 0.204 0.000 2.455 491 c HA 0.828 5.428 4.570 0.049 0.000 0.321 491 c C -0.342 173.909 174.090 0.269 0.000 1.102 491 c CA -0.130 56.322 56.329 0.204 0.000 1.413 491 c CB -1.062 41.566 42.510 0.197 0.000 1.952 491 c HN 0.936 nan 8.230 nan 0.000 0.428 492 A N 7.526 130.466 122.820 0.200 0.000 2.842 492 A HA 0.661 5.011 4.320 0.049 0.000 0.339 492 A C -2.760 174.860 177.584 0.060 0.000 1.177 492 A CA -1.128 50.993 52.037 0.141 0.000 0.797 492 A CB 0.203 19.219 19.000 0.027 0.000 1.094 492 A HN 0.685 nan 8.150 nan 0.000 0.474 493 P HA 0.186 nan 4.420 nan 0.000 0.261 493 P C 1.227 178.552 177.300 0.041 0.000 1.165 493 P CA 2.399 65.579 63.100 0.133 0.000 0.759 493 P CB 0.654 32.542 31.700 0.312 0.000 0.772 494 G N 1.331 110.136 108.800 0.008 0.000 2.218 494 G HA2 -0.080 3.909 3.960 0.049 0.000 0.216 494 G HA3 -0.080 3.909 3.960 0.049 0.000 0.216 494 G C 0.405 175.260 174.900 -0.075 0.000 0.994 494 G CA 0.014 45.092 45.100 -0.037 0.000 0.637 494 G HN 0.829 nan 8.290 nan 0.000 0.505 495 A N -0.015 122.761 122.820 -0.073 0.000 2.240 495 A HA 0.618 4.967 4.320 0.049 0.000 0.292 495 A C 0.217 177.803 177.584 0.004 0.000 1.121 495 A CA 0.505 52.515 52.037 -0.045 0.000 0.851 495 A CB 0.321 19.309 19.000 -0.020 0.000 1.167 495 A HN 0.488 nan 8.150 nan 0.000 0.503 496 D N -0.250 120.165 120.400 0.025 0.000 2.382 496 D HA 0.217 4.887 4.640 0.049 0.000 0.259 496 D C -1.722 174.600 176.300 0.036 0.000 1.224 496 D CA -1.580 52.437 54.000 0.029 0.000 0.894 496 D CB 0.848 41.669 40.800 0.035 0.000 1.127 496 D HN 0.039 nan 8.370 nan 0.000 0.487 497 P HA -0.175 nan 4.420 nan 0.000 0.217 497 P C 0.498 177.821 177.300 0.038 0.000 1.148 497 P CA 1.624 64.743 63.100 0.032 0.000 0.834 497 P CB 0.179 31.892 31.700 0.021 0.000 0.783 498 K N -0.662 119.759 120.400 0.034 0.000 2.459 498 K HA 0.065 4.414 4.320 0.049 0.000 0.193 498 K C 1.032 177.660 176.600 0.045 0.000 1.030 498 K CA 0.207 56.515 56.287 0.035 0.000 1.026 498 K CB -0.133 32.384 32.500 0.028 0.000 0.809 498 K HN 0.246 nan 8.250 nan 0.000 0.504 499 S N 0.827 116.560 115.700 0.055 0.000 2.652 499 S HA 0.135 4.635 4.470 0.049 0.000 0.270 499 S C 1.175 175.827 174.600 0.087 0.000 1.243 499 S CA -0.950 57.292 58.200 0.071 0.000 0.999 499 S CB 1.443 64.693 63.200 0.082 0.000 0.973 499 S HN 0.295 nan 8.310 nan 0.000 0.544 500 R N 0.623 121.182 120.500 0.099 0.000 2.241 500 R HA 0.018 4.388 4.340 0.049 0.000 0.224 500 R C 1.381 177.768 176.300 0.146 0.000 1.101 500 R CA 1.046 57.215 56.100 0.114 0.000 0.995 500 R CB -0.944 29.426 30.300 0.117 0.000 0.870 500 R HN 0.693 nan 8.270 nan 0.000 0.463 501 L N 0.073 121.394 121.223 0.163 0.000 2.465 501 L HA -0.031 4.339 4.340 0.049 0.000 0.224 501 L C 1.284 178.243 176.870 0.148 0.000 1.145 501 L CA 0.381 55.335 54.840 0.190 0.000 0.834 501 L CB 0.118 42.307 42.059 0.216 0.000 0.944 501 L HN 0.324 nan 8.230 nan 0.000 0.451 502 c N -1.679 116.992 118.600 0.118 0.000 3.336 502 c HA 0.318 4.918 4.570 0.049 0.000 0.291 502 c C 2.610 176.760 174.090 0.100 0.000 1.363 502 c CA -0.150 56.241 56.329 0.103 0.000 1.737 502 c CB -0.140 42.416 42.510 0.076 0.000 2.274 502 c HN 0.539 nan 8.230 nan 0.000 0.663 503 A N 0.854 123.734 122.820 0.100 0.000 1.948 503 A HA -0.152 4.198 4.320 0.049 0.000 0.220 503 A C 1.616 179.255 177.584 0.090 0.000 1.177 503 A CA 1.791 53.880 52.037 0.087 0.000 0.636 503 A CB -0.328 18.723 19.000 0.085 0.000 0.815 503 A HN 0.439 nan 8.150 nan 0.000 0.449 504 L N -0.585 120.700 121.223 0.104 0.000 2.591 504 L HA 0.134 4.504 4.340 0.049 0.000 0.228 504 L C 0.525 177.513 176.870 0.196 0.000 1.133 504 L CA -0.223 54.682 54.840 0.108 0.000 0.880 504 L CB -1.058 41.035 42.059 0.055 0.000 1.033 504 L HN 0.354 nan 8.230 nan 0.000 0.450 505 c N -0.743 117.971 118.600 0.190 0.000 2.539 505 c HA 0.526 5.125 4.570 0.049 0.000 0.392 505 c C 1.768 175.931 174.090 0.122 0.000 1.269 505 c CA -0.166 56.297 56.329 0.223 0.000 2.250 505 c CB 0.919 43.521 42.510 0.153 0.000 2.584 505 c HN 0.540 nan 8.230 nan 0.000 0.589 506 A N 1.591 124.413 122.820 0.002 0.000 2.288 506 A HA 0.578 4.928 4.320 0.049 0.000 0.216 506 A C 1.141 178.669 177.584 -0.092 0.000 1.199 506 A CA 0.954 52.942 52.037 -0.082 0.000 0.891 506 A CB -0.727 18.139 19.000 -0.223 0.000 0.923 506 A HN 2.040 nan 8.150 nan 0.000 0.500 507 G N 0.729 109.474 108.800 -0.091 0.000 2.642 507 G HA2 -0.107 3.882 3.960 0.049 0.000 0.231 507 G HA3 -0.107 3.882 3.960 0.049 0.000 0.231 507 G C -0.235 174.609 174.900 -0.094 0.000 1.338 507 G CA 0.116 45.174 45.100 -0.070 0.000 0.883 507 G HN 0.926 nan 8.290 nan 0.000 0.570 508 D N -0.388 119.973 120.400 -0.065 0.000 2.453 508 D HA 0.283 4.952 4.640 0.049 0.000 0.282 508 D C 1.675 177.945 176.300 -0.051 0.000 1.222 508 D CA 0.521 54.485 54.000 -0.059 0.000 1.079 508 D CB -0.310 40.466 40.800 -0.041 0.000 1.128 508 D HN 0.577 nan 8.370 nan 0.000 0.568 509 D N -0.918 119.462 120.400 -0.033 0.000 2.203 509 D HA -0.269 4.401 4.640 0.049 0.000 0.199 509 D C 1.117 177.405 176.300 -0.019 0.000 0.997 509 D CA 1.450 55.437 54.000 -0.022 0.000 0.863 509 D CB -0.335 40.459 40.800 -0.008 0.000 0.928 509 D HN 0.612 nan 8.370 nan 0.000 0.458 510 Q N -0.811 118.977 119.800 -0.020 0.000 2.219 510 Q HA 0.384 4.753 4.340 0.049 0.000 0.209 510 Q C 1.125 177.115 176.000 -0.017 0.000 0.854 510 Q CA 0.283 56.077 55.803 -0.015 0.000 0.960 510 Q CB 1.237 29.968 28.738 -0.011 0.000 1.116 510 Q HN 0.411 nan 8.270 nan 0.000 0.500 511 G N 1.106 109.891 108.800 -0.025 0.000 2.176 511 G HA2 -0.258 3.732 3.960 0.049 0.000 0.253 511 G HA3 -0.258 3.732 3.960 0.049 0.000 0.253 511 G C 0.149 175.038 174.900 -0.019 0.000 0.979 511 G CA -0.179 44.908 45.100 -0.022 0.000 0.641 511 G HN 0.252 nan 8.290 nan 0.000 0.530 512 L N 0.265 121.475 121.223 -0.021 0.000 2.466 512 L HA 0.419 4.788 4.340 0.049 0.000 0.257 512 L C 0.973 177.827 176.870 -0.026 0.000 1.189 512 L CA 0.237 55.065 54.840 -0.019 0.000 0.813 512 L CB 0.398 42.446 42.059 -0.018 0.000 1.118 512 L HN 0.137 nan 8.230 nan 0.000 0.471 513 D N 0.143 120.529 120.400 -0.024 0.000 2.945 513 D HA -0.176 4.493 4.640 0.049 0.000 0.225 513 D C 0.273 176.558 176.300 -0.026 0.000 1.158 513 D CA 0.926 54.908 54.000 -0.030 0.000 0.805 513 D CB -0.720 40.055 40.800 -0.043 0.000 1.098 513 D HN 0.505 nan 8.370 nan 0.000 0.426 514 K N -0.108 120.284 120.400 -0.014 0.000 2.466 514 K HA 0.120 4.470 4.320 0.049 0.000 0.278 514 K C 0.898 177.504 176.600 0.011 0.000 1.048 514 K CA 0.774 57.060 56.287 -0.001 0.000 1.088 514 K CB 0.107 32.613 32.500 0.010 0.000 0.884 514 K HN 0.421 nan 8.250 nan 0.000 0.478 515 c N 2.590 121.206 118.600 0.026 0.000 4.617 515 c HA -0.176 4.423 4.570 0.049 0.000 0.260 515 c C 0.444 174.549 174.090 0.025 0.000 1.288 515 c CA 0.276 56.633 56.329 0.047 0.000 1.668 515 c CB -2.597 39.941 42.510 0.048 0.000 1.518 515 c HN 0.714 nan 8.230 nan 0.000 0.708 516 V N -0.537 119.369 119.914 -0.013 0.000 2.811 516 V HA 0.496 4.646 4.120 0.049 0.000 0.302 516 V C -1.169 174.870 176.094 -0.092 0.000 1.063 516 V CA -0.524 61.744 62.300 -0.054 0.000 1.088 516 V CB 0.658 32.431 31.823 -0.084 0.000 0.982 516 V HN 0.377 nan 8.190 nan 0.000 0.485 517 P HA 0.274 nan 4.420 nan 0.000 0.214 517 P C -1.026 175.884 177.300 -0.650 0.000 1.826 517 P CA 0.089 63.099 63.100 -0.150 0.000 0.977 517 P CB -0.594 31.151 31.700 0.075 0.000 1.930 518 N N -1.782 116.320 118.700 -0.997 0.000 2.708 518 N HA 0.113 4.882 4.740 0.049 0.000 0.257 518 N C 0.625 175.609 175.510 -0.877 0.000 1.373 518 N CA -0.751 51.713 53.050 -0.975 0.000 0.843 518 N CB 0.211 38.466 38.487 -0.388 0.000 1.503 518 N HN -0.201 nan 8.380 nan 0.000 0.504 519 S N -0.452 114.999 115.700 -0.415 0.000 2.528 519 S HA -0.157 4.343 4.470 0.049 0.000 0.244 519 S C 1.084 175.664 174.600 -0.032 0.000 0.982 519 S CA 0.653 58.837 58.200 -0.027 0.000 0.953 519 S CB -0.485 62.783 63.200 0.114 0.000 0.754 519 S HN 0.596 nan 8.310 nan 0.000 0.529 520 K N 0.779 121.123 120.400 -0.095 0.000 2.209 520 K HA -0.037 4.313 4.320 0.049 0.000 0.204 520 K C 0.786 177.350 176.600 -0.060 0.000 1.048 520 K CA 1.054 57.305 56.287 -0.061 0.000 0.940 520 K CB -0.106 32.352 32.500 -0.069 0.000 0.729 520 K HN 0.553 nan 8.250 nan 0.000 0.451 521 E N 1.682 121.845 120.200 -0.062 0.000 2.290 521 E HA -0.025 4.354 4.350 0.049 0.000 0.277 521 E C 0.618 177.194 176.600 -0.041 0.000 1.035 521 E CA 0.151 56.527 56.400 -0.040 0.000 0.873 521 E CB 1.280 30.990 29.700 0.016 0.000 1.029 521 E HN -0.060 nan 8.360 nan 0.000 0.419 522 K N 3.478 123.761 120.400 -0.195 0.000 2.074 522 K HA -0.192 4.157 4.320 0.049 0.000 0.209 522 K C 0.126 176.532 176.600 -0.322 0.000 1.048 522 K CA 1.404 57.472 56.287 -0.365 0.000 0.926 522 K CB -0.085 31.999 32.500 -0.693 0.000 0.713 522 K HN 0.602 nan 8.250 nan 0.000 0.444 523 Y N -0.578 119.727 120.300 0.009 0.000 2.746 523 Y HA 0.146 4.728 4.550 0.053 0.000 0.312 523 Y C -0.476 175.468 175.900 0.073 0.000 1.117 523 Y CA -1.133 56.965 58.100 -0.003 0.000 1.324 523 Y CB -0.715 37.736 38.460 -0.015 0.000 1.173 523 Y HN 0.043 nan 8.280 nan 0.000 0.529 524 Y N 0.774 121.131 120.300 0.096 0.000 2.310 524 Y HA 0.581 5.163 4.550 0.053 0.000 0.326 524 Y C 0.873 176.818 175.900 0.075 0.000 1.151 524 Y CA 0.189 58.337 58.100 0.080 0.000 1.195 524 Y CB 0.631 39.119 38.460 0.046 0.000 1.210 524 Y HN 0.430 nan 8.280 nan 0.000 0.483 525 G N 3.691 111.912 108.800 -0.965 0.000 2.796 525 G HA2 -0.352 3.638 3.960 0.049 0.000 0.226 525 G HA3 -0.352 3.638 3.960 0.049 0.000 0.226 525 G C -0.150 174.590 174.900 -0.267 0.000 1.381 525 G CA 0.122 44.765 45.100 -0.763 0.000 0.867 525 G HN 0.781 nan 8.290 nan 0.000 0.552 526 Y N 0.290 120.543 120.300 -0.080 0.000 2.151 526 Y HA -0.150 4.430 4.550 0.049 0.000 0.284 526 Y C 3.427 179.357 175.900 0.049 0.000 1.166 526 Y CA 2.609 60.699 58.100 -0.017 0.000 1.163 526 Y CB -1.109 37.320 38.460 -0.051 0.000 0.974 526 Y HN 0.597 nan 8.280 nan 0.000 0.511 527 T N -0.875 113.825 114.554 0.243 0.000 2.770 527 T HA -0.094 4.285 4.350 0.049 0.000 0.263 527 T C 2.298 177.094 174.700 0.161 0.000 1.039 527 T CA 1.343 63.606 62.100 0.271 0.000 1.142 527 T CB -0.939 68.108 68.868 0.298 0.000 0.868 527 T HN 0.550 nan 8.240 nan 0.000 0.435 528 G N 1.148 110.010 108.800 0.103 0.000 2.402 528 G HA2 -0.015 3.974 3.960 0.049 0.000 0.216 528 G HA3 -0.015 3.974 3.960 0.049 0.000 0.216 528 G C 1.836 176.801 174.900 0.109 0.000 1.162 528 G CA 0.830 45.990 45.100 0.100 0.000 0.777 528 G HN 0.565 nan 8.290 nan 0.000 0.539 529 A N 0.213 123.086 122.820 0.087 0.000 1.933 529 A HA 0.063 4.413 4.320 0.049 0.000 0.218 529 A C 2.148 179.739 177.584 0.011 0.000 1.175 529 A CA 1.525 53.587 52.037 0.040 0.000 0.628 529 A CB -0.486 18.561 19.000 0.080 0.000 0.814 529 A HN 0.384 nan 8.150 nan 0.000 0.444 530 F N 0.409 120.317 119.950 -0.069 0.000 2.206 530 F HA -0.017 4.533 4.527 0.040 0.000 0.298 530 F C 2.279 178.011 175.800 -0.112 0.000 1.090 530 F CA 1.474 59.429 58.000 -0.074 0.000 1.323 530 F CB -0.247 38.760 39.000 0.013 0.000 1.028 530 F HN 0.234 nan 8.300 nan 0.000 0.492 531 R N -0.343 119.997 120.500 -0.267 0.000 2.081 531 R HA -0.215 4.154 4.340 0.049 0.000 0.235 531 R C 2.602 178.637 176.300 -0.442 0.000 1.131 531 R CA 1.747 57.478 56.100 -0.616 0.000 0.960 531 R CB -1.292 28.400 30.300 -1.013 0.000 0.856 531 R HN 0.518 nan 8.270 nan 0.000 0.436 532 c N 0.588 118.851 118.600 -0.561 0.000 2.401 532 c HA -0.124 4.475 4.570 0.049 0.000 0.276 532 c C 2.509 176.289 174.090 -0.516 0.000 1.233 532 c CA 1.167 56.927 56.329 -0.949 0.000 1.753 532 c CB -1.060 40.934 42.510 -0.860 0.000 2.029 532 c HN 0.696 nan 8.230 nan 0.000 0.478 533 L N 1.668 122.661 121.223 -0.384 0.000 2.127 533 L HA 0.277 4.647 4.340 0.049 0.000 0.203 533 L C 2.672 179.404 176.870 -0.230 0.000 1.080 533 L CA 2.204 56.875 54.840 -0.282 0.000 0.768 533 L CB -0.951 40.957 42.059 -0.252 0.000 0.924 533 L HN 0.287 nan 8.230 nan 0.000 0.444 534 A N -0.366 122.256 122.820 -0.330 0.000 1.948 534 A HA -0.237 4.113 4.320 0.049 0.000 0.220 534 A C 2.018 179.582 177.584 -0.033 0.000 1.177 534 A CA 2.063 54.012 52.037 -0.146 0.000 0.636 534 A CB -0.667 18.267 19.000 -0.109 0.000 0.815 534 A HN 0.669 nan 8.150 nan 0.000 0.449 535 E N -0.550 119.603 120.200 -0.078 0.000 2.437 535 E HA 0.052 4.432 4.350 0.049 0.000 0.189 535 E C -0.555 176.007 176.600 -0.063 0.000 1.054 535 E CA 0.165 56.547 56.400 -0.029 0.000 0.874 535 E CB 0.067 29.765 29.700 -0.004 0.000 1.011 535 E HN 0.456 nan 8.360 nan 0.000 0.474 536 D N -0.242 120.099 120.400 -0.098 0.000 2.945 536 D HA -0.170 4.499 4.640 0.049 0.000 0.225 536 D C 1.016 177.253 176.300 -0.105 0.000 1.158 536 D CA 0.392 54.336 54.000 -0.093 0.000 0.805 536 D CB -1.293 39.471 40.800 -0.059 0.000 1.098 536 D HN 0.156 nan 8.370 nan 0.000 0.426 537 V N -0.562 119.254 119.914 -0.163 0.000 2.453 537 V HA 0.010 4.160 4.120 0.049 0.000 0.247 537 V C 1.742 177.742 176.094 -0.156 0.000 1.048 537 V CA 2.045 64.247 62.300 -0.163 0.000 1.049 537 V CB 0.192 31.836 31.823 -0.298 0.000 0.672 537 V HN 0.377 nan 8.190 nan 0.000 0.457 538 G N -1.620 107.061 108.800 -0.199 0.000 2.568 538 G HA2 0.405 4.394 3.960 0.049 0.000 0.313 538 G HA3 0.405 4.394 3.960 0.049 0.000 0.313 538 G C -0.302 174.508 174.900 -0.149 0.000 1.227 538 G CA -0.174 44.822 45.100 -0.174 0.000 0.979 538 G HN 0.096 nan 8.290 nan 0.000 0.486 539 D N -1.329 118.989 120.400 -0.136 0.000 2.324 539 D HA 0.062 4.732 4.640 0.049 0.000 0.212 539 D C 0.606 176.827 176.300 -0.132 0.000 0.984 539 D CA 0.740 54.679 54.000 -0.102 0.000 0.885 539 D CB 1.314 42.080 40.800 -0.056 0.000 0.996 539 D HN 0.165 nan 8.370 nan 0.000 0.505 540 V N -0.203 119.575 119.914 -0.226 0.000 2.925 540 V HA 0.734 4.884 4.120 0.049 0.000 0.311 540 V C -1.811 173.970 176.094 -0.521 0.000 1.104 540 V CA -0.714 61.379 62.300 -0.344 0.000 0.954 540 V CB 2.078 33.675 31.823 -0.377 0.000 1.022 540 V HN 0.064 nan 8.190 nan 0.000 0.427 541 A N 5.039 127.529 122.820 -0.549 0.000 2.393 541 A HA 0.878 5.228 4.320 0.049 0.000 0.306 541 A C -1.490 175.756 177.584 -0.563 0.000 1.050 541 A CA -0.401 51.354 52.037 -0.470 0.000 0.724 541 A CB 1.328 20.228 19.000 -0.168 0.000 1.248 541 A HN 0.786 nan 8.150 nan 0.000 0.424 542 F N 2.700 122.606 119.950 -0.073 0.000 2.293 542 F HA 0.482 5.038 4.527 0.048 0.000 0.370 542 F C 0.720 176.590 175.800 0.117 0.000 1.090 542 F CA -0.300 57.719 58.000 0.032 0.000 1.133 542 F CB 1.249 40.249 39.000 -0.000 0.000 1.360 542 F HN 0.550 nan 8.300 nan 0.000 0.489 543 V N -0.076 119.991 119.914 0.255 0.000 3.528 543 V HA 0.695 4.845 4.120 0.049 0.000 0.301 543 V C -0.719 175.493 176.094 0.198 0.000 1.332 543 V CA -1.226 61.241 62.300 0.278 0.000 1.004 543 V CB 1.847 33.777 31.823 0.179 0.000 1.222 543 V HN 0.448 nan 8.190 nan 0.000 0.478 544 K N -0.472 119.924 120.400 -0.007 0.000 2.281 544 K HA 0.498 4.848 4.320 0.049 0.000 0.242 544 K C 0.546 177.081 176.600 -0.108 0.000 0.971 544 K CA -0.150 56.086 56.287 -0.085 0.000 0.834 544 K CB 1.792 34.043 32.500 -0.415 0.000 1.181 544 K HN 0.602 nan 8.250 nan 0.000 0.435 545 N N 1.326 120.012 118.700 -0.024 0.000 2.060 545 N HA -0.266 4.504 4.740 0.049 0.000 0.195 545 N C 0.534 176.076 175.510 0.053 0.000 1.028 545 N CA 2.595 55.671 53.050 0.044 0.000 0.861 545 N CB -0.276 38.247 38.487 0.060 0.000 1.029 545 N HN 0.736 nan 8.380 nan 0.000 0.428 546 D N -1.424 118.917 120.400 -0.098 0.000 2.182 546 D HA -0.119 4.551 4.640 0.049 0.000 0.201 546 D C 1.674 177.902 176.300 -0.120 0.000 0.986 546 D CA 1.663 55.595 54.000 -0.114 0.000 0.847 546 D CB -0.494 40.164 40.800 -0.236 0.000 0.942 546 D HN 0.335 nan 8.370 nan 0.000 0.467 547 T N 0.041 114.440 114.554 -0.259 0.000 2.759 547 T HA -0.132 4.248 4.350 0.049 0.000 0.269 547 T C 2.155 176.522 174.700 -0.554 0.000 1.042 547 T CA 0.777 62.672 62.100 -0.342 0.000 1.140 547 T CB -0.336 68.334 68.868 -0.331 0.000 0.864 547 T HN 0.030 nan 8.240 nan 0.000 0.455 548 V N -0.195 119.392 119.914 -0.545 0.000 2.307 548 V HA -0.154 3.996 4.120 0.049 0.000 0.245 548 V C 2.142 177.936 176.094 -0.501 0.000 1.045 548 V CA 1.387 63.220 62.300 -0.779 0.000 1.024 548 V CB -0.848 30.660 31.823 -0.524 0.000 0.651 548 V HN 0.572 nan 8.190 nan 0.000 0.449 549 W N 0.730 121.864 121.300 -0.277 0.000 2.363 549 W HA -0.095 4.588 4.660 0.038 0.000 0.296 549 W C 2.451 178.876 176.519 -0.158 0.000 1.212 549 W CA 1.266 58.510 57.345 -0.168 0.000 1.260 549 W CB -0.410 28.971 29.460 -0.131 0.000 1.131 549 W HN 0.302 nan 8.180 nan 0.000 0.530 550 E N -0.544 119.670 120.200 0.023 0.000 2.481 550 E HA -0.043 4.336 4.350 0.049 0.000 0.195 550 E C 0.904 177.465 176.600 -0.066 0.000 1.047 550 E CA 0.505 56.893 56.400 -0.021 0.000 0.867 550 E CB -0.229 29.446 29.700 -0.042 0.000 0.858 550 E HN 0.372 nan 8.360 nan 0.000 0.513 551 N N 0.991 119.614 118.700 -0.129 0.000 2.197 551 N HA 0.029 4.799 4.740 0.049 0.000 0.228 551 N C -0.273 175.219 175.510 -0.029 0.000 1.212 551 N CA 0.287 53.281 53.050 -0.093 0.000 0.883 551 N CB 1.376 39.870 38.487 0.011 0.000 1.107 551 N HN 0.096 nan 8.380 nan 0.000 0.519 552 T N -2.363 112.163 114.554 -0.047 0.000 2.916 552 T HA 0.377 4.756 4.350 0.049 0.000 0.292 552 T C 0.043 174.736 174.700 -0.012 0.000 1.064 552 T CA -0.519 61.587 62.100 0.010 0.000 1.011 552 T CB 1.758 70.627 68.868 0.001 0.000 1.152 552 T HN -0.058 nan 8.240 nan 0.000 0.510 553 N N 0.279 118.983 118.700 0.007 0.000 2.725 553 N HA -0.132 4.638 4.740 0.049 0.000 0.251 553 N C 1.052 176.560 175.510 -0.004 0.000 1.031 553 N CA 1.683 54.733 53.050 -0.000 0.000 0.720 553 N CB -1.601 36.883 38.487 -0.004 0.000 0.930 553 N HN 1.717 nan 8.380 nan 0.000 0.543 554 G N -1.023 107.766 108.800 -0.019 0.000 2.187 554 G HA2 -0.389 3.601 3.960 0.049 0.000 0.261 554 G HA3 -0.389 3.601 3.960 0.049 0.000 0.261 554 G C 0.889 175.769 174.900 -0.032 0.000 1.000 554 G CA 0.716 45.798 45.100 -0.031 0.000 0.718 554 G HN 0.507 nan 8.290 nan 0.000 0.519 555 E N -0.278 119.904 120.200 -0.030 0.000 2.208 555 E HA 0.035 4.414 4.350 0.049 0.000 0.193 555 E C 1.370 177.942 176.600 -0.048 0.000 0.988 555 E CA 1.010 57.396 56.400 -0.023 0.000 0.828 555 E CB 0.139 29.838 29.700 -0.002 0.000 0.763 555 E HN 0.480 nan 8.360 nan 0.000 0.478 556 S N 0.229 115.875 115.700 -0.089 0.000 2.437 556 S HA 0.175 4.675 4.470 0.049 0.000 0.305 556 S C 0.836 175.346 174.600 -0.149 0.000 1.109 556 S CA -0.352 57.770 58.200 -0.130 0.000 1.099 556 S CB 1.218 64.285 63.200 -0.223 0.000 1.004 556 S HN 0.144 nan 8.310 nan 0.000 0.475 557 T N 2.227 116.715 114.554 -0.110 0.000 3.129 557 T HA 0.393 4.772 4.350 0.049 0.000 0.251 557 T C 0.721 175.350 174.700 -0.119 0.000 1.117 557 T CA 0.157 62.202 62.100 -0.092 0.000 1.034 557 T CB -0.215 68.624 68.868 -0.047 0.000 0.968 557 T HN 0.728 nan 8.240 nan 0.000 0.526 558 A N 2.556 125.256 122.820 -0.200 0.000 2.445 558 A HA 0.270 4.619 4.320 0.049 0.000 0.242 558 A C 1.550 178.963 177.584 -0.284 0.000 1.075 558 A CA 0.008 51.907 52.037 -0.230 0.000 0.777 558 A CB 0.231 19.022 19.000 -0.349 0.000 1.013 558 A HN 0.592 nan 8.150 nan 0.000 0.493 559 D N 1.831 122.168 120.400 -0.105 0.000 2.149 559 D HA -0.219 4.451 4.640 0.049 0.000 0.198 559 D C 1.398 177.698 176.300 -0.000 0.000 0.990 559 D CA 1.812 55.800 54.000 -0.020 0.000 0.839 559 D CB -0.352 40.498 40.800 0.083 0.000 0.948 559 D HN 0.926 nan 8.370 nan 0.000 0.460 560 W N 1.118 122.456 121.300 0.063 0.000 2.770 560 W HA 0.499 5.185 4.660 0.044 0.000 0.256 560 W C 1.406 177.972 176.519 0.077 0.000 1.291 560 W CA 0.445 57.830 57.345 0.067 0.000 1.396 560 W CB -0.313 29.195 29.460 0.080 0.000 1.114 560 W HN 0.025 nan 8.180 nan 0.000 0.637 561 A N 0.987 123.366 122.820 -0.735 0.000 2.197 561 A HA 0.078 4.428 4.320 0.049 0.000 0.210 561 A C 2.039 179.472 177.584 -0.252 0.000 1.180 561 A CA 0.076 51.755 52.037 -0.596 0.000 0.846 561 A CB -0.203 18.150 19.000 -1.077 0.000 0.884 561 A HN 0.079 nan 8.150 nan 0.000 0.487 562 K N 0.734 121.009 120.400 -0.209 0.000 2.030 562 K HA -0.214 4.136 4.320 0.049 0.000 0.222 562 K C 0.735 177.304 176.600 -0.051 0.000 1.056 562 K CA 1.842 58.066 56.287 -0.106 0.000 0.957 562 K CB -0.271 32.189 32.500 -0.066 0.000 0.727 562 K HN 0.372 nan 8.250 nan 0.000 0.452 563 N N 0.830 119.517 118.700 -0.022 0.000 2.449 563 N HA 0.047 4.817 4.740 0.049 0.000 0.191 563 N C -0.040 175.486 175.510 0.028 0.000 1.161 563 N CA 0.279 53.331 53.050 0.002 0.000 0.863 563 N CB 0.069 38.561 38.487 0.007 0.000 0.980 563 N HN 0.148 nan 8.380 nan 0.000 0.458 564 L N 1.120 122.377 121.223 0.056 0.000 2.410 564 L HA 0.157 4.527 4.340 0.049 0.000 0.273 564 L C 0.823 177.778 176.870 0.142 0.000 1.152 564 L CA 0.153 55.086 54.840 0.155 0.000 0.855 564 L CB 0.583 42.804 42.059 0.270 0.000 1.129 564 L HN -0.233 nan 8.230 nan 0.000 0.463 565 K N 3.879 124.362 120.400 0.137 0.000 2.323 565 K HA 0.302 4.652 4.320 0.049 0.000 0.259 565 K C 0.755 177.443 176.600 0.147 0.000 0.947 565 K CA -0.523 55.809 56.287 0.075 0.000 0.819 565 K CB 1.700 34.196 32.500 -0.008 0.000 1.109 565 K HN 0.514 nan 8.250 nan 0.000 0.429 566 R N 1.261 121.813 120.500 0.086 0.000 2.103 566 R HA -0.125 4.245 4.340 0.049 0.000 0.242 566 R C 1.076 177.411 176.300 0.059 0.000 1.142 566 R CA 1.151 57.286 56.100 0.059 0.000 0.960 566 R CB 0.181 30.340 30.300 -0.234 0.000 0.858 566 R HN 0.556 nan 8.270 nan 0.000 0.439 567 E N 0.694 120.883 120.200 -0.018 0.000 2.515 567 E HA -0.116 4.263 4.350 0.049 0.000 0.201 567 E C 0.300 176.848 176.600 -0.085 0.000 1.071 567 E CA 0.749 57.125 56.400 -0.040 0.000 0.880 567 E CB 0.016 29.691 29.700 -0.041 0.000 0.828 567 E HN 0.269 nan 8.360 nan 0.000 0.540 568 D N -0.876 119.416 120.400 -0.179 0.000 2.340 568 D HA 0.054 4.724 4.640 0.049 0.000 0.217 568 D C -0.239 175.698 176.300 -0.605 0.000 1.081 568 D CA 0.143 53.908 54.000 -0.391 0.000 0.842 568 D CB 0.064 40.552 40.800 -0.519 0.000 0.934 568 D HN 0.018 nan 8.370 nan 0.000 0.511 569 F N 0.344 120.279 119.950 -0.025 0.000 2.556 569 F HA 0.534 5.081 4.527 0.032 0.000 0.327 569 F C 0.707 176.500 175.800 -0.011 0.000 1.059 569 F CA -0.829 57.168 58.000 -0.006 0.000 0.953 569 F CB 1.555 40.576 39.000 0.035 0.000 1.227 569 F HN -0.508 nan 8.300 nan 0.000 0.478 570 R N 1.614 122.242 120.500 0.213 0.000 2.626 570 R HA 0.537 4.907 4.340 0.049 0.000 0.274 570 R C -1.533 174.843 176.300 0.126 0.000 1.031 570 R CA -0.852 55.322 56.100 0.123 0.000 0.898 570 R CB 2.269 32.614 30.300 0.075 0.000 1.222 570 R HN 0.602 nan 8.270 nan 0.000 0.455 571 L N 2.805 124.092 121.223 0.106 0.000 2.379 571 L HA 0.542 4.912 4.340 0.049 0.000 0.269 571 L C 0.123 177.060 176.870 0.111 0.000 1.084 571 L CA -0.778 54.126 54.840 0.107 0.000 0.802 571 L CB 0.718 42.838 42.059 0.100 0.000 1.175 571 L HN 0.263 nan 8.230 nan 0.000 0.448 572 L N 1.887 123.195 121.223 0.142 0.000 2.287 572 L HA 0.417 4.787 4.340 0.049 0.000 0.287 572 L C -0.514 176.440 176.870 0.140 0.000 1.022 572 L CA -0.530 54.424 54.840 0.190 0.000 0.814 572 L CB 1.435 43.683 42.059 0.315 0.000 1.217 572 L HN 0.710 nan 8.230 nan 0.000 0.420 573 c N 2.665 121.310 118.600 0.076 0.000 2.335 573 c HA 0.308 4.908 4.570 0.049 0.000 0.363 573 c C 1.965 175.980 174.090 -0.124 0.000 1.198 573 c CA -0.801 55.500 56.329 -0.047 0.000 2.279 573 c CB 1.147 43.627 42.510 -0.051 0.000 2.334 573 c HN 0.805 nan 8.230 nan 0.000 0.559 574 L N 1.262 122.304 121.223 -0.301 0.000 2.291 574 L HA -0.065 4.305 4.340 0.049 0.000 0.214 574 L C 1.818 178.566 176.870 -0.203 0.000 1.120 574 L CA 1.242 55.799 54.840 -0.472 0.000 0.799 574 L CB -0.499 41.264 42.059 -0.494 0.000 0.925 574 L HN 0.826 nan 8.230 nan 0.000 0.446 575 D N -0.234 120.104 120.400 -0.104 0.000 2.338 575 D HA 0.005 4.675 4.640 0.049 0.000 0.239 575 D C 1.372 177.692 176.300 0.033 0.000 1.095 575 D CA 0.666 54.647 54.000 -0.032 0.000 0.888 575 D CB -0.133 40.646 40.800 -0.035 0.000 0.899 575 D HN 0.218 nan 8.370 nan 0.000 0.525 576 G N -1.197 107.655 108.800 0.087 0.000 2.148 576 G HA2 -0.263 3.727 3.960 0.049 0.000 0.254 576 G HA3 -0.263 3.727 3.960 0.049 0.000 0.254 576 G C 0.381 175.345 174.900 0.107 0.000 0.981 576 G CA 0.505 45.694 45.100 0.148 0.000 0.670 576 G HN 0.561 nan 8.290 nan 0.000 0.528 577 T N -0.498 114.102 114.554 0.077 0.000 2.936 577 T HA 0.739 5.118 4.350 0.049 0.000 0.282 577 T C 0.274 175.016 174.700 0.069 0.000 1.003 577 T CA -0.483 61.651 62.100 0.058 0.000 1.005 577 T CB 0.886 69.772 68.868 0.030 0.000 1.097 577 T HN 0.359 nan 8.240 nan 0.000 0.532 578 R N 1.388 121.922 120.500 0.057 0.000 2.513 578 R HA 0.553 4.922 4.340 0.049 0.000 0.301 578 R C -0.738 175.591 176.300 0.048 0.000 0.968 578 R CA -0.741 55.395 56.100 0.061 0.000 0.872 578 R CB 1.745 32.079 30.300 0.058 0.000 1.177 578 R HN 0.435 nan 8.270 nan 0.000 0.444 579 K N 2.472 122.904 120.400 0.053 0.000 2.400 579 K HA 0.500 4.849 4.320 0.049 0.000 0.246 579 K C -2.685 173.950 176.600 0.058 0.000 0.995 579 K CA -2.244 54.072 56.287 0.049 0.000 0.840 579 K CB 2.097 34.625 32.500 0.046 0.000 1.293 579 K HN 0.207 nan 8.250 nan 0.000 0.445 580 P HA -0.081 nan 4.420 nan 0.000 0.269 580 P C 0.901 178.244 177.300 0.071 0.000 1.215 580 P CA -0.277 62.854 63.100 0.052 0.000 0.780 580 P CB 0.546 32.273 31.700 0.045 0.000 0.898 581 V N 0.367 120.307 119.914 0.043 0.000 3.026 581 V HA -0.188 3.962 4.120 0.049 0.000 0.265 581 V C 1.460 177.675 176.094 0.202 0.000 1.121 581 V CA 2.337 64.668 62.300 0.051 0.000 1.142 581 V CB -2.100 29.640 31.823 -0.137 0.000 0.730 581 V HN 0.649 nan 8.190 nan 0.000 0.503 582 T N -2.288 112.386 114.554 0.200 0.000 3.072 582 T HA 0.015 4.394 4.350 0.049 0.000 0.266 582 T C 1.154 175.994 174.700 0.234 0.000 1.127 582 T CA 1.214 63.525 62.100 0.351 0.000 1.107 582 T CB -0.317 68.699 68.868 0.247 0.000 0.910 582 T HN 0.523 nan 8.240 nan 0.000 0.513 583 E N 0.454 120.754 120.200 0.167 0.000 2.411 583 E HA 0.615 4.995 4.350 0.049 0.000 0.204 583 E C 1.573 178.249 176.600 0.126 0.000 1.059 583 E CA -0.043 56.428 56.400 0.119 0.000 1.112 583 E CB -0.238 29.511 29.700 0.081 0.000 1.168 583 E HN 0.531 nan 8.360 nan 0.000 0.445 584 A N 0.231 123.150 122.820 0.164 0.000 2.019 584 A HA -0.206 4.144 4.320 0.049 0.000 0.219 584 A C 1.924 179.653 177.584 0.241 0.000 1.164 584 A CA 0.967 53.113 52.037 0.181 0.000 0.644 584 A CB -0.129 18.977 19.000 0.176 0.000 0.805 584 A HN 0.167 nan 8.150 nan 0.000 0.449 585 Q N 0.319 120.216 119.800 0.162 0.000 2.297 585 Q HA -0.120 4.249 4.340 0.049 0.000 0.208 585 Q C 1.769 177.897 176.000 0.214 0.000 0.981 585 Q CA 1.770 57.675 55.803 0.170 0.000 0.876 585 Q CB -0.306 28.475 28.738 0.072 0.000 0.921 585 Q HN 0.802 nan 8.270 nan 0.000 0.446 586 S N -3.312 112.447 115.700 0.099 0.000 2.819 586 S HA 0.180 4.680 4.470 0.049 0.000 0.249 586 S C 0.546 175.069 174.600 -0.129 0.000 1.030 586 S CA -0.380 57.801 58.200 -0.032 0.000 1.052 586 S CB -0.023 63.171 63.200 -0.010 0.000 1.017 586 S HN 0.223 nan 8.310 nan 0.000 0.576 587 c N 4.203 122.743 118.600 -0.101 0.000 3.236 587 c HA 0.452 5.052 4.570 0.049 0.000 0.208 587 c C -0.166 173.888 174.090 -0.059 0.000 1.879 587 c CA -0.464 55.802 56.329 -0.105 0.000 1.262 587 c CB -1.289 41.218 42.510 -0.005 0.000 2.186 587 c HN 0.755 nan 8.230 nan 0.000 0.552 588 H N -0.389 118.671 119.070 -0.016 0.000 2.737 588 H HA 0.498 5.090 4.556 0.060 0.000 0.358 588 H C 0.259 175.552 175.328 -0.059 0.000 1.187 588 H CA -0.875 55.166 56.048 -0.010 0.000 1.221 588 H CB 0.874 30.634 29.762 -0.004 0.000 1.799 588 H HN 0.263 nan 8.280 nan 0.000 0.568 589 L N -0.175 121.111 121.223 0.106 0.000 2.416 589 L HA 0.413 4.783 4.340 0.049 0.000 0.216 589 L C 0.752 177.654 176.870 0.053 0.000 1.098 589 L CA 0.698 55.524 54.840 -0.023 0.000 0.840 589 L CB 0.174 42.225 42.059 -0.013 0.000 0.981 589 L HN 0.807 nan 8.230 nan 0.000 0.462 590 A N -0.460 122.464 122.820 0.174 0.000 2.522 590 A HA 0.431 4.781 4.320 0.049 0.000 0.294 590 A C -1.618 175.925 177.584 -0.068 0.000 1.001 590 A CA -0.408 51.676 52.037 0.079 0.000 0.642 590 A CB 0.966 19.954 19.000 -0.020 0.000 1.326 590 A HN -0.212 nan 8.150 nan 0.000 0.435 591 V N 0.908 120.715 119.914 -0.178 0.000 2.370 591 V HA 0.803 4.952 4.120 0.049 0.000 0.283 591 V C 0.344 176.213 176.094 -0.375 0.000 1.023 591 V CA 0.362 62.484 62.300 -0.297 0.000 0.857 591 V CB 0.653 32.304 31.823 -0.286 0.000 0.985 591 V HN 2.249 nan 8.190 nan 0.000 0.443 592 A N 8.732 131.205 122.820 -0.579 0.000 2.295 592 A HA 0.937 5.286 4.320 0.049 0.000 0.318 592 A C -2.606 174.521 177.584 -0.762 0.000 1.134 592 A CA -1.894 49.661 52.037 -0.803 0.000 0.827 592 A CB 0.966 19.317 19.000 -1.083 0.000 1.136 592 A HN 0.794 nan 8.150 nan 0.000 0.493 593 P HA 0.124 nan 4.420 nan 0.000 0.278 593 P C -0.705 176.560 177.300 -0.059 0.000 1.238 593 P CA -0.499 62.428 63.100 -0.288 0.000 0.794 593 P CB 0.533 32.098 31.700 -0.226 0.000 0.955 594 N N 0.952 119.725 118.700 0.123 0.000 2.344 594 N HA -0.002 4.768 4.740 0.049 0.000 0.236 594 N C 0.474 176.332 175.510 0.580 0.000 1.279 594 N CA 0.282 53.559 53.050 0.379 0.000 0.882 594 N CB -0.332 38.330 38.487 0.291 0.000 1.110 594 N HN 0.473 nan 8.380 nan 0.000 0.436 595 H N -0.418 118.900 119.070 0.413 0.000 2.790 595 H HA 0.408 4.993 4.556 0.049 0.000 0.358 595 H C -0.157 175.336 175.328 0.275 0.000 1.103 595 H CA -0.442 55.810 56.048 0.340 0.000 1.426 595 H CB 0.699 30.644 29.762 0.305 0.000 1.424 595 H HN 0.560 nan 8.280 nan 0.000 0.599 596 A N 2.470 125.473 122.820 0.304 0.000 2.556 596 A HA 0.414 4.763 4.320 0.049 0.000 0.294 596 A C -0.875 176.799 177.584 0.149 0.000 1.091 596 A CA -0.712 51.426 52.037 0.168 0.000 0.704 596 A CB 1.228 20.154 19.000 -0.124 0.000 1.300 596 A HN 0.453 nan 8.150 nan 0.000 0.406 597 V N 1.684 121.712 119.914 0.189 0.000 2.508 597 V HA 0.420 4.569 4.120 0.049 0.000 0.281 597 V C 0.425 176.546 176.094 0.044 0.000 1.041 597 V CA 0.119 62.526 62.300 0.179 0.000 1.016 597 V CB 0.713 32.743 31.823 0.345 0.000 0.984 597 V HN 1.043 nan 8.190 nan 0.000 0.478 598 V N 2.690 122.587 119.914 -0.029 0.000 2.919 598 V HA 1.070 5.220 4.120 0.049 0.000 0.316 598 V C -0.196 175.848 176.094 -0.083 0.000 1.077 598 V CA -0.255 62.016 62.300 -0.049 0.000 0.977 598 V CB 1.956 33.749 31.823 -0.050 0.000 1.039 598 V HN 1.013 nan 8.190 nan 0.000 0.441 599 S N 1.795 117.463 115.700 -0.054 0.000 2.643 599 S HA 0.629 5.129 4.470 0.049 0.000 0.270 599 S C -0.780 173.800 174.600 -0.034 0.000 1.166 599 S CA -1.136 57.030 58.200 -0.056 0.000 0.815 599 S CB 1.695 64.883 63.200 -0.020 0.000 1.139 599 S HN 1.013 nan 8.310 nan 0.000 0.472 600 R N 0.673 121.156 120.500 -0.028 0.000 2.539 600 R HA 0.377 4.746 4.340 0.049 0.000 0.275 600 R C 1.649 177.951 176.300 0.003 0.000 1.077 600 R CA 0.492 56.582 56.100 -0.017 0.000 1.097 600 R CB 0.679 30.969 30.300 -0.017 0.000 1.018 600 R HN 0.885 nan 8.270 nan 0.000 0.483 601 S N 1.279 116.984 115.700 0.008 0.000 2.399 601 S HA -0.177 4.323 4.470 0.049 0.000 0.231 601 S C 1.138 175.749 174.600 0.020 0.000 1.022 601 S CA 1.391 59.602 58.200 0.019 0.000 0.983 601 S CB -0.174 63.040 63.200 0.023 0.000 0.803 601 S HN 0.833 nan 8.310 nan 0.000 0.480 602 D N 0.684 121.094 120.400 0.017 0.000 2.363 602 D HA -0.054 4.615 4.640 0.049 0.000 0.226 602 D C 1.469 177.783 176.300 0.024 0.000 1.020 602 D CA 0.226 54.236 54.000 0.017 0.000 0.892 602 D CB -0.080 40.730 40.800 0.018 0.000 0.900 602 D HN 0.292 nan 8.370 nan 0.000 0.531 603 R N -0.084 120.438 120.500 0.036 0.000 2.369 603 R HA 0.334 4.704 4.340 0.049 0.000 0.210 603 R C 2.147 178.498 176.300 0.085 0.000 0.881 603 R CA 0.686 56.827 56.100 0.068 0.000 1.031 603 R CB -0.572 29.768 30.300 0.067 0.000 1.184 603 R HN 0.171 nan 8.270 nan 0.000 0.581 604 A N 1.975 124.829 122.820 0.056 0.000 1.903 604 A HA -0.228 4.122 4.320 0.049 0.000 0.219 604 A C 2.320 179.945 177.584 0.068 0.000 1.191 604 A CA 2.471 54.544 52.037 0.059 0.000 0.638 604 A CB -0.726 18.301 19.000 0.045 0.000 0.823 604 A HN 0.301 nan 8.150 nan 0.000 0.451 605 A N -1.808 121.045 122.820 0.054 0.000 1.908 605 A HA -0.255 4.095 4.320 0.049 0.000 0.218 605 A C 2.163 179.793 177.584 0.076 0.000 1.181 605 A CA 1.886 53.951 52.037 0.047 0.000 0.627 605 A CB -0.951 18.055 19.000 0.010 0.000 0.818 605 A HN 0.805 nan 8.150 nan 0.000 0.445 606 H N -0.825 118.234 119.070 -0.019 0.000 2.395 606 H HA -0.036 4.550 4.556 0.050 0.000 0.299 606 H C 2.059 177.430 175.328 0.071 0.000 1.070 606 H CA 1.634 57.683 56.048 0.001 0.000 1.356 606 H CB 0.219 29.972 29.762 -0.015 0.000 1.401 606 H HN 0.261 nan 8.280 nan 0.000 0.524 607 V N 1.167 121.119 119.914 0.063 0.000 2.358 607 V HA -0.208 3.941 4.120 0.049 0.000 0.246 607 V C 2.450 178.604 176.094 0.100 0.000 1.047 607 V CA 2.043 64.388 62.300 0.075 0.000 1.035 607 V CB -0.494 31.403 31.823 0.124 0.000 0.658 607 V HN 0.458 nan 8.190 nan 0.000 0.452 608 E N -0.045 120.211 120.200 0.094 0.000 2.049 608 E HA -0.338 4.042 4.350 0.049 0.000 0.198 608 E C 2.325 178.978 176.600 0.090 0.000 1.007 608 E CA 2.053 58.516 56.400 0.104 0.000 0.809 608 E CB -0.194 29.555 29.700 0.082 0.000 0.749 608 E HN 0.688 nan 8.360 nan 0.000 0.450 609 Q N 0.273 120.102 119.800 0.048 0.000 2.030 609 Q HA -0.176 4.194 4.340 0.049 0.000 0.204 609 Q C 2.255 178.293 176.000 0.064 0.000 0.986 609 Q CA 2.093 57.921 55.803 0.041 0.000 0.843 609 Q CB -0.052 28.695 28.738 0.014 0.000 0.904 609 Q HN 0.265 nan 8.270 nan 0.000 0.420 610 V N 0.977 120.900 119.914 0.015 0.000 2.407 610 V HA -0.252 3.897 4.120 0.049 0.000 0.248 610 V C 2.364 178.572 176.094 0.191 0.000 1.055 610 V CA 1.253 63.603 62.300 0.084 0.000 1.049 610 V CB -0.501 31.308 31.823 -0.024 0.000 0.662 610 V HN 0.336 nan 8.190 nan 0.000 0.455 611 L N -0.789 120.554 121.223 0.200 0.000 2.056 611 L HA -0.093 4.276 4.340 0.049 0.000 0.207 611 L C 2.185 179.166 176.870 0.185 0.000 1.078 611 L CA 1.763 56.756 54.840 0.256 0.000 0.749 611 L CB -0.636 41.608 42.059 0.309 0.000 0.901 611 L HN 0.222 nan 8.230 nan 0.000 0.433 612 L N -1.513 119.802 121.223 0.154 0.000 2.083 612 L HA -0.265 4.105 4.340 0.049 0.000 0.209 612 L C 2.613 179.558 176.870 0.125 0.000 1.083 612 L CA 1.504 56.415 54.840 0.119 0.000 0.752 612 L CB -0.782 41.337 42.059 0.099 0.000 0.899 612 L HN 0.472 nan 8.230 nan 0.000 0.433 613 H N -0.369 118.731 119.070 0.050 0.000 2.326 613 H HA -0.140 4.445 4.556 0.050 0.000 0.301 613 H C 2.135 177.478 175.328 0.025 0.000 1.081 613 H CA 1.134 57.198 56.048 0.026 0.000 1.334 613 H CB 0.313 30.095 29.762 0.033 0.000 1.385 613 H HN 0.294 nan 8.280 nan 0.000 0.504 614 Q N 0.709 120.469 119.800 -0.066 0.000 2.135 614 Q HA -0.221 4.148 4.340 0.049 0.000 0.204 614 Q C 2.419 178.381 176.000 -0.063 0.000 0.981 614 Q CA 1.851 57.648 55.803 -0.010 0.000 0.856 614 Q CB -0.386 28.578 28.738 0.376 0.000 0.902 614 Q HN 0.715 nan 8.270 nan 0.000 0.425 615 Q N -0.239 119.533 119.800 -0.047 0.000 2.167 615 Q HA -0.055 4.314 4.340 0.049 0.000 0.202 615 Q C 1.730 177.644 176.000 -0.143 0.000 0.970 615 Q CA 1.410 57.151 55.803 -0.104 0.000 0.855 615 Q CB -0.105 28.635 28.738 0.002 0.000 0.911 615 Q HN 0.283 nan 8.270 nan 0.000 0.438 616 A N 0.373 123.116 122.820 -0.129 0.000 2.119 616 A HA 0.029 4.379 4.320 0.049 0.000 0.217 616 A C 1.831 179.266 177.584 -0.248 0.000 1.153 616 A CA 0.643 52.602 52.037 -0.129 0.000 0.692 616 A CB -0.199 18.772 19.000 -0.049 0.000 0.799 616 A HN 0.466 nan 8.150 nan 0.000 0.458 617 L N -2.891 118.066 121.223 -0.443 0.000 2.316 617 L HA 0.165 4.535 4.340 0.049 0.000 0.207 617 L C 0.996 177.306 176.870 -0.933 0.000 1.070 617 L CA 0.758 55.129 54.840 -0.781 0.000 0.820 617 L CB -0.003 41.314 42.059 -1.237 0.000 0.992 617 L HN 0.424 nan 8.230 nan 0.000 0.466 618 F N -0.678 119.134 119.950 -0.229 0.000 2.781 618 F HA 0.368 4.925 4.527 0.049 0.000 0.322 618 F C 1.394 176.867 175.800 -0.545 0.000 1.108 618 F CA -0.704 57.092 58.000 -0.341 0.000 1.179 618 F CB -0.475 38.317 39.000 -0.346 0.000 1.072 618 F HN -0.154 nan 8.300 nan 0.000 0.545 619 G N 0.413 109.010 108.800 -0.338 0.000 2.525 619 G HA2 0.052 4.041 3.960 0.049 0.000 0.276 619 G HA3 0.052 4.041 3.960 0.049 0.000 0.276 619 G C 1.119 175.927 174.900 -0.152 0.000 1.388 619 G CA -0.265 44.640 45.100 -0.324 0.000 1.050 619 G HN 0.185 nan 8.290 nan 0.000 0.520 620 K N -0.734 119.686 120.400 0.033 0.000 2.074 620 K HA -0.094 4.256 4.320 0.049 0.000 0.209 620 K C 1.204 177.785 176.600 -0.031 0.000 1.048 620 K CA 1.660 57.961 56.287 0.022 0.000 0.926 620 K CB -0.158 32.374 32.500 0.053 0.000 0.713 620 K HN 0.511 nan 8.250 nan 0.000 0.444 621 N N 0.306 118.983 118.700 -0.039 0.000 2.535 621 N HA 0.131 4.901 4.740 0.049 0.000 0.294 621 N C -0.720 174.747 175.510 -0.071 0.000 1.408 621 N CA -0.503 52.518 53.050 -0.048 0.000 0.927 621 N CB 1.326 39.793 38.487 -0.033 0.000 1.276 621 N HN 0.143 nan 8.380 nan 0.000 0.505 622 G N 0.409 109.146 108.800 -0.105 0.000 2.503 622 G HA2 0.020 4.010 3.960 0.049 0.000 0.257 622 G HA3 0.020 4.010 3.960 0.049 0.000 0.257 622 G C 0.896 175.715 174.900 -0.135 0.000 1.214 622 G CA -0.240 44.769 45.100 -0.152 0.000 0.839 622 G HN 0.124 nan 8.290 nan 0.000 0.559 623 K N 0.392 120.698 120.400 -0.156 0.000 2.107 623 K HA -0.148 4.202 4.320 0.049 0.000 0.211 623 K C 1.622 178.162 176.600 -0.100 0.000 1.049 623 K CA 2.122 58.337 56.287 -0.119 0.000 0.927 623 K CB 0.141 32.559 32.500 -0.136 0.000 0.714 623 K HN 0.488 nan 8.250 nan 0.000 0.452 624 N N -1.182 117.430 118.700 -0.146 0.000 2.181 624 N HA -0.019 4.751 4.740 0.049 0.000 0.207 624 N C 1.267 176.806 175.510 0.048 0.000 1.182 624 N CA 0.395 53.424 53.050 -0.035 0.000 0.893 624 N CB -0.039 38.458 38.487 0.017 0.000 1.032 624 N HN 0.248 nan 8.380 nan 0.000 0.513 625 c N 3.016 121.604 118.600 -0.021 0.000 2.458 625 c HA -0.101 4.498 4.570 0.049 0.000 0.284 625 c C -0.384 173.689 174.090 -0.029 0.000 1.191 625 c CA 1.621 57.938 56.329 -0.019 0.000 1.781 625 c CB -1.211 41.228 42.510 -0.117 0.000 1.996 625 c HN 0.210 nan 8.230 nan 0.000 0.431 626 P HA -0.112 nan 4.420 nan 0.000 0.215 626 P C 0.722 178.020 177.300 -0.004 0.000 1.163 626 P CA 2.636 65.717 63.100 -0.032 0.000 0.894 626 P CB -0.344 31.338 31.700 -0.029 0.000 0.791 627 D N -0.806 119.602 120.400 0.013 0.000 2.077 627 D HA -0.108 4.562 4.640 0.049 0.000 0.196 627 D C 1.884 178.221 176.300 0.061 0.000 0.986 627 D CA 1.221 55.239 54.000 0.030 0.000 0.829 627 D CB -0.343 40.472 40.800 0.026 0.000 0.983 627 D HN 0.214 nan 8.370 nan 0.000 0.453 628 K N -1.393 119.069 120.400 0.104 0.000 2.216 628 K HA 0.220 4.569 4.320 0.049 0.000 0.207 628 K C -0.194 176.554 176.600 0.247 0.000 1.041 628 K CA 0.134 56.516 56.287 0.159 0.000 0.966 628 K CB 0.697 33.308 32.500 0.184 0.000 0.955 628 K HN 0.089 nan 8.250 nan 0.000 0.468 629 F N 0.209 120.217 119.950 0.096 0.000 2.628 629 F HA 0.310 4.867 4.527 0.050 0.000 0.309 629 F C -1.852 173.955 175.800 0.012 0.000 1.108 629 F CA -1.132 56.865 58.000 -0.004 0.000 0.971 629 F CB 1.485 40.381 39.000 -0.174 0.000 1.279 629 F HN -0.073 nan 8.300 nan 0.000 0.441 630 c N 7.084 125.037 118.600 -1.078 0.000 2.322 630 c HA 0.370 4.970 4.570 0.049 0.000 0.324 630 c C 1.583 174.907 174.090 -1.277 0.000 1.249 630 c CA -0.786 55.015 56.329 -0.880 0.000 1.453 630 c CB 0.561 42.795 42.510 -0.460 0.000 2.145 630 c HN 1.043 nan 8.230 nan 0.000 0.466 631 L N 1.366 121.885 121.223 -1.174 0.000 2.043 631 L HA -0.119 4.251 4.340 0.049 0.000 0.212 631 L C 1.416 177.864 176.870 -0.704 0.000 1.075 631 L CA 2.049 56.210 54.840 -1.131 0.000 0.752 631 L CB -0.156 41.006 42.059 -1.495 0.000 0.891 631 L HN 0.692 nan 8.230 nan 0.000 0.432 632 F N -0.385 119.346 119.950 -0.366 0.000 2.692 632 F HA 0.190 4.748 4.527 0.051 0.000 0.303 632 F C 0.717 176.432 175.800 -0.143 0.000 1.114 632 F CA -0.196 57.680 58.000 -0.207 0.000 1.361 632 F CB -0.615 38.261 39.000 -0.207 0.000 1.063 632 F HN -0.131 nan 8.300 nan 0.000 0.550 633 K N 0.256 120.600 120.400 -0.093 0.000 2.259 633 K HA 0.588 4.937 4.320 0.049 0.000 0.249 633 K C 0.254 176.825 176.600 -0.049 0.000 0.942 633 K CA -0.298 55.949 56.287 -0.067 0.000 0.816 633 K CB 1.482 33.905 32.500 -0.128 0.000 1.155 633 K HN -0.064 nan 8.250 nan 0.000 0.428 634 S N 1.615 117.322 115.700 0.011 0.000 2.703 634 S HA 0.037 4.537 4.470 0.049 0.000 0.188 634 S C -1.324 173.314 174.600 0.063 0.000 0.797 634 S CA -0.276 57.950 58.200 0.044 0.000 0.888 634 S CB -1.177 62.072 63.200 0.081 0.000 1.605 634 S HN 0.757 nan 8.310 nan 0.000 0.553 635 E N -0.255 119.971 120.200 0.045 0.000 2.332 635 E HA -0.266 4.114 4.350 0.049 0.000 0.162 635 E C 0.379 177.027 176.600 0.081 0.000 1.637 635 E CA 0.734 57.165 56.400 0.052 0.000 0.654 635 E CB -2.639 27.093 29.700 0.053 0.000 1.072 635 E HN 0.904 nan 8.360 nan 0.000 0.336 636 T N 0.171 114.770 114.554 0.076 0.000 8.413 636 T HA -0.333 4.046 4.350 0.049 0.000 0.334 636 T C 0.839 175.633 174.700 0.158 0.000 1.928 636 T CA 2.264 64.428 62.100 0.106 0.000 2.815 636 T CB -0.637 68.299 68.868 0.113 0.000 2.611 636 T HN 0.637 nan 8.240 nan 0.000 1.239 637 K N 0.552 121.042 120.400 0.150 0.000 2.393 637 K HA 0.268 4.618 4.320 0.049 0.000 0.193 637 K C 0.794 177.502 176.600 0.179 0.000 1.026 637 K CA 0.510 56.901 56.287 0.172 0.000 1.064 637 K CB 0.049 32.643 32.500 0.157 0.000 0.833 637 K HN 0.651 nan 8.250 nan 0.000 0.521 638 N N 1.567 120.369 118.700 0.169 0.000 2.714 638 N HA -0.187 4.583 4.740 0.049 0.000 0.252 638 N C -1.227 174.405 175.510 0.204 0.000 1.014 638 N CA -0.062 53.103 53.050 0.193 0.000 0.735 638 N CB -1.190 37.427 38.487 0.217 0.000 0.924 638 N HN 0.176 nan 8.380 nan 0.000 0.540 639 L N 0.923 122.256 121.223 0.184 0.000 2.281 639 L HA 0.286 4.656 4.340 0.049 0.000 0.285 639 L C 1.602 178.573 176.870 0.169 0.000 1.074 639 L CA -0.435 54.508 54.840 0.171 0.000 0.817 639 L CB 0.650 42.798 42.059 0.149 0.000 1.168 639 L HN 0.339 nan 8.230 nan 0.000 0.434 640 L N 1.484 122.778 121.223 0.118 0.000 3.271 640 L HA -0.328 4.042 4.340 0.049 0.000 0.385 640 L C -0.347 176.303 176.870 -0.366 0.000 0.696 640 L CA 1.452 56.260 54.840 -0.054 0.000 3.118 640 L CB -1.104 40.939 42.059 -0.026 0.000 0.639 640 L HN 0.433 nan 8.230 nan 0.000 0.752 641 F N -0.709 119.385 119.950 0.240 0.000 2.626 641 F HA 0.469 5.025 4.527 0.048 0.000 0.311 641 F C 0.514 176.413 175.800 0.165 0.000 1.088 641 F CA -0.968 57.167 58.000 0.226 0.000 0.949 641 F CB 0.767 39.921 39.000 0.257 0.000 1.322 641 F HN -0.174 nan 8.300 nan 0.000 0.461 642 N N 1.168 120.044 118.700 0.294 0.000 2.479 642 N HA 0.010 4.780 4.740 0.049 0.000 0.257 642 N C 0.412 175.988 175.510 0.110 0.000 1.232 642 N CA 0.206 53.346 53.050 0.149 0.000 0.920 642 N CB 0.790 39.281 38.487 0.007 0.000 1.105 642 N HN 0.601 nan 8.380 nan 0.000 0.444 643 D N 0.413 120.865 120.400 0.087 0.000 2.263 643 D HA -0.133 4.537 4.640 0.049 0.000 0.208 643 D C 1.032 177.337 176.300 0.007 0.000 0.971 643 D CA 1.035 55.075 54.000 0.067 0.000 0.867 643 D CB -0.052 40.782 40.800 0.057 0.000 0.929 643 D HN 0.605 nan 8.370 nan 0.000 0.492 644 N N -0.325 118.345 118.700 -0.049 0.000 2.314 644 N HA -0.053 4.716 4.740 0.049 0.000 0.200 644 N C -0.336 175.083 175.510 -0.150 0.000 1.135 644 N CA 0.029 53.024 53.050 -0.092 0.000 0.835 644 N CB -0.492 37.926 38.487 -0.116 0.000 0.989 644 N HN -0.249 nan 8.380 nan 0.000 0.478 645 T N 0.871 115.290 114.554 -0.226 0.000 2.817 645 T HA -0.010 4.370 4.350 0.049 0.000 0.295 645 T C 0.928 175.350 174.700 -0.463 0.000 0.958 645 T CA -0.120 61.712 62.100 -0.447 0.000 1.157 645 T CB 1.404 69.757 68.868 -0.859 0.000 0.898 645 T HN 0.264 nan 8.240 nan 0.000 0.536 646 E N 1.093 121.109 120.200 -0.307 0.000 2.112 646 E HA 0.021 4.400 4.350 0.049 0.000 0.190 646 E C 0.804 177.303 176.600 -0.169 0.000 0.979 646 E CA 0.589 56.888 56.400 -0.168 0.000 0.814 646 E CB 0.301 29.938 29.700 -0.105 0.000 0.762 646 E HN 0.865 nan 8.360 nan 0.000 0.460 647 c N -2.267 116.154 118.600 -0.298 0.000 3.231 647 c HA 0.480 5.079 4.570 0.049 0.000 0.343 647 c C -1.394 172.568 174.090 -0.214 0.000 1.349 647 c CA -1.371 54.851 56.329 -0.178 0.000 1.209 647 c CB 0.029 42.529 42.510 -0.017 0.000 1.475 647 c HN 0.075 nan 8.230 nan 0.000 0.460 648 L N 2.434 123.614 121.223 -0.072 0.000 2.276 648 L HA 0.680 5.049 4.340 0.049 0.000 0.286 648 L C 0.759 177.650 176.870 0.035 0.000 1.061 648 L CA -0.021 54.819 54.840 -0.002 0.000 0.807 648 L CB 1.285 43.394 42.059 0.083 0.000 1.177 648 L HN 1.024 nan 8.230 nan 0.000 0.429 649 A N 4.227 127.074 122.820 0.045 0.000 2.312 649 A HA 0.539 4.889 4.320 0.049 0.000 0.328 649 A C -0.215 177.410 177.584 0.067 0.000 1.158 649 A CA -0.757 51.306 52.037 0.044 0.000 0.821 649 A CB 0.748 19.764 19.000 0.026 0.000 1.170 649 A HN 0.695 nan 8.150 nan 0.000 0.490 650 K N 0.851 121.284 120.400 0.054 0.000 2.286 650 K HA 0.191 4.541 4.320 0.049 0.000 0.256 650 K C 0.356 176.999 176.600 0.071 0.000 0.999 650 K CA -0.112 56.212 56.287 0.061 0.000 0.908 650 K CB 0.424 32.951 32.500 0.045 0.000 0.981 650 K HN 0.638 nan 8.250 nan 0.000 0.500 651 L N 0.442 121.714 121.223 0.082 0.000 2.269 651 L HA 0.121 4.491 4.340 0.049 0.000 0.200 651 L C 0.684 177.603 176.870 0.082 0.000 1.069 651 L CA 0.485 55.390 54.840 0.108 0.000 0.804 651 L CB -0.074 42.070 42.059 0.140 0.000 0.987 651 L HN 1.019 nan 8.230 nan 0.000 0.468 652 G N -0.229 108.610 108.800 0.065 0.000 3.396 652 G HA2 0.096 4.086 3.960 0.049 0.000 0.682 652 G HA3 0.096 4.086 3.960 0.049 0.000 0.682 652 G C 0.628 175.560 174.900 0.053 0.000 0.924 652 G CA -0.029 45.100 45.100 0.048 0.000 0.770 652 G HN 0.764 nan 8.290 nan 0.000 0.484 653 G N 2.009 110.836 108.800 0.046 0.000 2.159 653 G HA2 -0.089 3.901 3.960 0.049 0.000 0.227 653 G HA3 -0.089 3.901 3.960 0.049 0.000 0.227 653 G C 0.637 175.569 174.900 0.054 0.000 0.986 653 G CA 0.501 45.628 45.100 0.044 0.000 0.651 653 G HN 2.022 nan 8.290 nan 0.000 0.523 654 R N -0.032 120.504 120.500 0.060 0.000 2.544 654 R HA -0.162 4.208 4.340 0.049 0.000 0.227 654 R C -1.755 174.589 176.300 0.073 0.000 0.776 654 R CA 0.872 57.011 56.100 0.064 0.000 0.538 654 R CB -1.130 29.200 30.300 0.050 0.000 1.265 654 R HN 0.566 nan 8.270 nan 0.000 0.528 655 P HA 0.016 nan 4.420 nan 0.000 0.275 655 P C 0.240 177.611 177.300 0.119 0.000 1.228 655 P CA -0.180 62.986 63.100 0.108 0.000 0.786 655 P CB 0.996 32.788 31.700 0.153 0.000 0.927 656 T N -0.418 114.192 114.554 0.093 0.000 2.788 656 T HA 0.115 4.495 4.350 0.049 0.000 0.280 656 T C 1.370 176.156 174.700 0.144 0.000 0.984 656 T CA -0.231 61.934 62.100 0.107 0.000 0.972 656 T CB -0.026 68.868 68.868 0.043 0.000 1.039 656 T HN 0.537 nan 8.240 nan 0.000 0.530 657 Y N -0.052 120.311 120.300 0.104 0.000 2.274 657 Y HA 0.023 4.603 4.550 0.049 0.000 0.290 657 Y C 2.126 178.142 175.900 0.194 0.000 1.145 657 Y CA 1.365 59.555 58.100 0.150 0.000 1.203 657 Y CB -0.821 37.694 38.460 0.092 0.000 0.984 657 Y HN 0.734 nan 8.280 nan 0.000 0.533 658 E N 0.747 120.487 120.200 -0.767 0.000 2.072 658 E HA -0.168 4.212 4.350 0.049 0.000 0.191 658 E C 2.025 178.549 176.600 -0.126 0.000 0.985 658 E CA 1.456 57.554 56.400 -0.504 0.000 0.801 658 E CB -0.142 29.243 29.700 -0.524 0.000 0.750 658 E HN 0.676 nan 8.360 nan 0.000 0.452 659 E N 0.077 120.235 120.200 -0.070 0.000 2.077 659 E HA -0.210 4.170 4.350 0.049 0.000 0.193 659 E C 1.847 178.479 176.600 0.052 0.000 0.989 659 E CA 0.950 57.352 56.400 0.002 0.000 0.800 659 E CB -0.155 29.559 29.700 0.023 0.000 0.746 659 E HN 0.277 nan 8.360 nan 0.000 0.452 660 Y N 1.314 121.635 120.300 0.036 0.000 2.145 660 Y HA -0.203 4.377 4.550 0.050 0.000 0.286 660 Y C 1.895 177.853 175.900 0.097 0.000 1.145 660 Y CA 1.522 59.669 58.100 0.078 0.000 1.148 660 Y CB -0.101 38.432 38.460 0.123 0.000 0.981 660 Y HN -0.054 nan 8.280 nan 0.000 0.507 661 L N -0.089 121.263 121.223 0.214 0.000 2.291 661 L HA 0.116 4.486 4.340 0.049 0.000 0.214 661 L C 1.086 178.015 176.870 0.099 0.000 1.120 661 L CA 0.541 55.510 54.840 0.214 0.000 0.799 661 L CB -1.165 41.144 42.059 0.417 0.000 0.925 661 L HN 0.473 nan 8.230 nan 0.000 0.446 662 G N -0.452 108.368 108.800 0.034 0.000 2.777 662 G HA2 -0.221 3.768 3.960 0.049 0.000 0.686 662 G HA3 -0.221 3.768 3.960 0.049 0.000 0.686 662 G C 0.472 175.393 174.900 0.036 0.000 1.177 662 G CA -0.237 44.868 45.100 0.010 0.000 0.775 662 G HN 0.088 nan 8.290 nan 0.000 0.613 663 T N 0.877 115.436 114.554 0.009 0.000 2.759 663 T HA -0.101 4.279 4.350 0.049 0.000 0.269 663 T C 1.991 176.706 174.700 0.024 0.000 1.042 663 T CA 1.869 63.974 62.100 0.009 0.000 1.140 663 T CB -0.139 68.728 68.868 -0.002 0.000 0.864 663 T HN 0.627 nan 8.240 nan 0.000 0.455 664 E N 0.789 121.009 120.200 0.033 0.000 2.026 664 E HA -0.171 4.209 4.350 0.049 0.000 0.206 664 E C 1.945 178.600 176.600 0.091 0.000 1.028 664 E CA 1.581 58.008 56.400 0.046 0.000 0.845 664 E CB -0.661 29.060 29.700 0.035 0.000 0.772 664 E HN 0.586 nan 8.360 nan 0.000 0.462 665 Y N 1.432 121.708 120.300 -0.040 0.000 2.224 665 Y HA -0.168 4.412 4.550 0.051 0.000 0.289 665 Y C 2.340 178.214 175.900 -0.043 0.000 1.146 665 Y CA 0.735 58.809 58.100 -0.043 0.000 1.182 665 Y CB -0.385 38.054 38.460 -0.036 0.000 0.983 665 Y HN -0.171 nan 8.280 nan 0.000 0.524 666 V N -1.132 118.748 119.914 -0.057 0.000 2.407 666 V HA -0.318 3.832 4.120 0.049 0.000 0.248 666 V C 2.426 178.441 176.094 -0.131 0.000 1.055 666 V CA 2.381 64.618 62.300 -0.104 0.000 1.049 666 V CB -1.111 30.743 31.823 0.052 0.000 0.662 666 V HN 0.404 nan 8.190 nan 0.000 0.455 667 T N -0.451 114.065 114.554 -0.062 0.000 2.821 667 T HA -0.095 4.285 4.350 0.049 0.000 0.267 667 T C 1.987 176.636 174.700 -0.085 0.000 1.046 667 T CA 1.460 63.531 62.100 -0.048 0.000 1.139 667 T CB -0.215 68.644 68.868 -0.015 0.000 0.871 667 T HN 0.564 nan 8.240 nan 0.000 0.454 668 A N 1.158 123.921 122.820 -0.096 0.000 1.858 668 A HA -0.036 4.314 4.320 0.049 0.000 0.216 668 A C 2.194 179.665 177.584 -0.188 0.000 1.190 668 A CA 1.527 53.509 52.037 -0.091 0.000 0.617 668 A CB -0.808 18.198 19.000 0.010 0.000 0.827 668 A HN 0.583 nan 8.150 nan 0.000 0.443 669 I N -0.156 120.178 120.570 -0.394 0.000 2.208 669 I HA -0.299 3.901 4.170 0.049 0.000 0.245 669 I C 2.966 178.883 176.117 -0.335 0.000 1.097 669 I CA 1.058 62.055 61.300 -0.506 0.000 1.363 669 I CB -0.396 36.968 38.000 -1.059 0.000 1.051 669 I HN 0.370 nan 8.210 nan 0.000 0.413 670 A N 1.064 123.739 122.820 -0.243 0.000 1.865 670 A HA -0.228 4.121 4.320 0.049 0.000 0.217 670 A C 2.111 179.674 177.584 -0.035 0.000 1.191 670 A CA 1.964 53.963 52.037 -0.063 0.000 0.623 670 A CB -0.771 18.232 19.000 0.005 0.000 0.826 670 A HN 0.428 nan 8.150 nan 0.000 0.444 671 N N -0.465 118.208 118.700 -0.046 0.000 2.289 671 N HA -0.135 4.635 4.740 0.049 0.000 0.184 671 N C 1.559 177.064 175.510 -0.008 0.000 1.016 671 N CA 1.534 54.572 53.050 -0.021 0.000 0.872 671 N CB -0.300 38.172 38.487 -0.024 0.000 0.973 671 N HN 0.469 nan 8.380 nan 0.000 0.433 672 L N 1.475 122.682 121.223 -0.027 0.000 2.162 672 L HA 0.067 4.436 4.340 0.049 0.000 0.205 672 L C 1.747 178.663 176.870 0.076 0.000 1.086 672 L CA 1.512 56.360 54.840 0.012 0.000 0.778 672 L CB -0.245 41.791 42.059 -0.039 0.000 0.928 672 L HN -0.180 nan 8.230 nan 0.000 0.446 673 K N 0.795 121.220 120.400 0.042 0.000 2.362 673 K HA -0.151 4.199 4.320 0.049 0.000 0.200 673 K C 1.754 178.401 176.600 0.080 0.000 1.046 673 K CA 1.204 57.538 56.287 0.079 0.000 0.952 673 K CB -0.134 32.404 32.500 0.064 0.000 0.753 673 K HN 0.580 nan 8.250 nan 0.000 0.466 674 K N -0.355 120.080 120.400 0.060 0.000 2.486 674 K HA 0.011 4.360 4.320 0.049 0.000 0.194 674 K C 1.685 178.315 176.600 0.050 0.000 1.033 674 K CA 0.717 57.033 56.287 0.048 0.000 1.004 674 K CB -0.100 32.421 32.500 0.034 0.000 0.798 674 K HN -0.095 nan 8.250 nan 0.000 0.495 675 c N 0.723 119.370 118.600 0.078 0.000 2.512 675 c HA 0.200 4.800 4.570 0.049 0.000 0.276 675 c C 1.237 175.364 174.090 0.061 0.000 1.368 675 c CA -0.169 56.203 56.329 0.072 0.000 1.755 675 c CB -0.377 42.212 42.510 0.132 0.000 2.008 675 c HN 0.490 nan 8.230 nan 0.000 0.511 682 E N -0.624 119.593 120.200 0.028 0.000 2.256 682 E HA 0.825 5.205 4.350 0.049 0.000 0.268 682 E C 0.105 176.693 176.600 -0.020 0.000 0.877 682 E CA -0.076 56.331 56.400 0.011 0.000 0.757 682 E CB 2.679 32.388 29.700 0.016 0.000 1.183 682 E HN 0.004 nan 8.360 nan 0.000 0.418 683 A N 2.062 124.847 122.820 -0.059 0.000 2.538 683 A HA 0.472 4.821 4.320 0.049 0.000 0.214 683 A C 0.238 177.775 177.584 -0.078 0.000 2.355 683 A CA 0.266 52.257 52.037 -0.076 0.000 1.493 683 A CB -0.067 18.866 19.000 -0.110 0.000 1.143 683 A HN 1.109 nan 8.150 nan 0.000 0.452 684 c N -0.351 118.181 118.600 -0.113 0.000 3.443 684 c HA 0.010 4.609 4.570 0.049 0.000 0.300 684 c C 1.157 175.170 174.090 -0.128 0.000 1.072 684 c CA -0.295 55.983 56.329 -0.086 0.000 2.449 684 c CB -2.467 40.033 42.510 -0.016 0.000 1.474 684 c HN 1.552 nan 8.230 nan 0.000 0.523 685 A N 3.176 125.810 122.820 -0.310 0.000 2.281 685 A HA 0.511 4.861 4.320 0.049 0.000 0.231 685 A C 0.336 177.487 177.584 -0.720 0.000 1.317 685 A CA 0.770 52.526 52.037 -0.467 0.000 0.959 685 A CB -0.278 18.400 19.000 -0.538 0.000 0.900 685 A HN 0.810 nan 8.150 nan 0.000 0.497 686 F N 0.000 119.931 119.950 -0.032 0.000 2.286 686 F HA 0.000 4.556 4.527 0.049 0.000 0.279 686 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 686 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574