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 2e1s_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 0.000 175.835 175.900 -0.108 0.000 1.272 342 Y CA 0.000 58.054 58.100 -0.077 0.000 1.940 342 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 343 T N 2.422 117.141 114.554 0.276 0.000 3.278 343 T HA 0.196 4.582 4.350 0.059 0.000 0.251 343 T C 0.024 174.964 174.700 0.399 0.000 1.039 343 T CA -0.038 62.404 62.100 0.569 0.000 0.935 343 T CB -0.502 68.563 68.868 0.329 0.000 1.034 343 T HN 0.151 nan 8.240 nan 0.000 0.575 344 R N 0.857 121.538 120.500 0.302 0.000 2.294 344 R HA 0.559 4.935 4.340 0.059 0.000 0.319 344 R C -1.344 175.062 176.300 0.177 0.000 0.984 344 R CA -0.436 55.761 56.100 0.160 0.000 0.861 344 R CB 1.084 31.435 30.300 0.084 0.000 1.104 344 R HN 0.104 nan 8.270 nan 0.000 0.451 345 V N 5.646 125.612 119.914 0.086 0.000 2.427 345 V HA 0.272 4.428 4.120 0.059 0.000 0.286 345 V C -0.339 175.780 176.094 0.042 0.000 1.034 345 V CA -0.687 61.663 62.300 0.085 0.000 0.893 345 V CB 1.876 33.749 31.823 0.082 0.000 0.982 345 V HN 0.539 nan 8.190 nan 0.000 0.452 346 V N 5.079 125.022 119.914 0.048 0.000 2.364 346 V HA 0.291 4.447 4.120 0.059 0.000 0.272 346 V C -0.145 175.992 176.094 0.071 0.000 1.036 346 V CA -0.584 61.731 62.300 0.025 0.000 0.880 346 V CB 1.169 32.984 31.823 -0.014 0.000 0.991 346 V HN 0.828 nan 8.190 nan 0.000 0.460 347 W N 4.809 126.045 121.300 -0.107 0.000 2.381 347 W HA 0.410 5.105 4.660 0.058 0.000 0.329 347 W C -0.339 176.159 176.519 -0.035 0.000 1.157 347 W CA -0.638 56.679 57.345 -0.046 0.000 1.240 347 W CB 1.778 31.221 29.460 -0.028 0.000 1.199 347 W HN 0.554 nan 8.180 nan 0.000 0.579 348 c N 5.441 123.915 118.600 -0.210 0.000 2.251 348 c HA 0.701 5.306 4.570 0.059 0.000 0.323 348 c C 0.374 174.482 174.090 0.030 0.000 1.241 348 c CA -0.314 55.955 56.329 -0.100 0.000 1.601 348 c CB -1.009 41.374 42.510 -0.212 0.000 2.251 348 c HN 0.558 nan 8.230 nan 0.000 0.488 349 A N 5.090 127.974 122.820 0.107 0.000 2.310 349 A HA 0.660 5.016 4.320 0.059 0.000 0.299 349 A C -0.437 177.160 177.584 0.022 0.000 1.147 349 A CA -0.295 51.817 52.037 0.124 0.000 0.818 349 A CB 0.673 19.757 19.000 0.140 0.000 1.096 349 A HN 0.809 nan 8.150 nan 0.000 0.495 350 V N 2.766 122.686 119.914 0.009 0.000 2.304 350 V HA 0.613 4.769 4.120 0.059 0.000 0.269 350 V C 0.844 176.901 176.094 -0.061 0.000 1.036 350 V CA 0.852 63.119 62.300 -0.056 0.000 0.840 350 V CB -0.418 31.356 31.823 -0.082 0.000 1.036 350 V HN 1.930 nan 8.190 nan 0.000 0.466 351 G N 7.271 116.031 108.800 -0.067 0.000 2.746 351 G HA2 -0.098 3.897 3.960 0.059 0.000 0.685 351 G HA3 -0.098 3.897 3.960 0.059 0.000 0.685 351 G C -1.625 173.260 174.900 -0.026 0.000 1.350 351 G CA -0.195 44.866 45.100 -0.066 0.000 0.837 351 G HN 0.490 nan 8.290 nan 0.000 0.564 352 P HA -0.035 nan 4.420 nan 0.000 0.219 352 P C 1.192 178.502 177.300 0.016 0.000 1.150 352 P CA 1.754 64.852 63.100 -0.004 0.000 0.814 352 P CB 0.110 31.805 31.700 -0.010 0.000 0.787 353 E N 0.214 120.428 120.200 0.023 0.000 2.158 353 E HA -0.111 4.274 4.350 0.059 0.000 0.191 353 E C 2.028 178.669 176.600 0.068 0.000 0.982 353 E CA 0.695 57.123 56.400 0.046 0.000 0.823 353 E CB -0.152 29.580 29.700 0.055 0.000 0.766 353 E HN 0.446 nan 8.360 nan 0.000 0.468 354 E N 0.914 121.156 120.200 0.069 0.000 2.158 354 E HA -0.166 4.219 4.350 0.059 0.000 0.191 354 E C 2.104 178.766 176.600 0.104 0.000 0.982 354 E CA 0.367 56.828 56.400 0.101 0.000 0.823 354 E CB 0.041 29.805 29.700 0.106 0.000 0.766 354 E HN 0.221 nan 8.360 nan 0.000 0.468 355 Q N 1.195 121.036 119.800 0.068 0.000 2.077 355 Q HA -0.227 4.148 4.340 0.059 0.000 0.206 355 Q C 2.285 178.317 176.000 0.054 0.000 0.989 355 Q CA 1.383 57.219 55.803 0.056 0.000 0.853 355 Q CB 0.089 28.842 28.738 0.026 0.000 0.907 355 Q HN -0.030 nan 8.270 nan 0.000 0.418 356 K N 0.878 121.308 120.400 0.051 0.000 2.057 356 K HA -0.197 4.159 4.320 0.059 0.000 0.207 356 K C 1.971 178.610 176.600 0.065 0.000 1.049 356 K CA 1.561 57.876 56.287 0.045 0.000 0.931 356 K CB -0.129 32.397 32.500 0.043 0.000 0.714 356 K HN 0.104 nan 8.250 nan 0.000 0.440 357 K N 0.146 120.608 120.400 0.103 0.000 2.155 357 K HA -0.113 4.243 4.320 0.059 0.000 0.203 357 K C 2.308 179.004 176.600 0.159 0.000 1.052 357 K CA 1.197 57.577 56.287 0.155 0.000 0.948 357 K CB -0.248 32.362 32.500 0.184 0.000 0.728 357 K HN 0.194 nan 8.250 nan 0.000 0.448 358 c N 1.192 119.882 118.600 0.151 0.000 2.446 358 c HA -0.019 4.587 4.570 0.059 0.000 0.277 358 c C 2.609 176.718 174.090 0.032 0.000 1.275 358 c CA 0.685 57.114 56.329 0.166 0.000 1.727 358 c CB -0.601 42.013 42.510 0.172 0.000 2.010 358 c HN 0.523 nan 8.230 nan 0.000 0.486 359 Q N 0.232 120.030 119.800 -0.004 0.000 2.224 359 Q HA -0.169 4.206 4.340 0.059 0.000 0.203 359 Q C 2.119 178.049 176.000 -0.117 0.000 0.970 359 Q CA 1.414 57.182 55.803 -0.059 0.000 0.865 359 Q CB -0.453 28.263 28.738 -0.037 0.000 0.922 359 Q HN 0.763 nan 8.270 nan 0.000 0.445 360 Q N -1.021 118.697 119.800 -0.136 0.000 2.046 360 Q HA -0.154 4.222 4.340 0.059 0.000 0.200 360 Q C 1.743 177.384 176.000 -0.599 0.000 0.975 360 Q CA 1.079 56.710 55.803 -0.285 0.000 0.836 360 Q CB -0.198 28.411 28.738 -0.216 0.000 0.896 360 Q HN 0.390 nan 8.270 nan 0.000 0.428 361 W N 0.845 121.569 121.300 -0.960 0.000 2.338 361 W HA -0.188 4.508 4.660 0.060 0.000 0.304 361 W C 2.457 178.613 176.519 -0.604 0.000 1.212 361 W CA 1.679 58.352 57.345 -1.120 0.000 1.264 361 W CB -0.906 28.208 29.460 -0.577 0.000 1.142 361 W HN 0.060 nan 8.180 nan 0.000 0.512 362 S N -0.222 115.276 115.700 -0.338 0.000 2.348 362 S HA -0.301 4.204 4.470 0.059 0.000 0.221 362 S C 2.026 176.490 174.600 -0.226 0.000 1.033 362 S CA 1.912 59.906 58.200 -0.342 0.000 1.010 362 S CB -0.813 62.245 63.200 -0.238 0.000 0.891 362 S HN 0.538 nan 8.310 nan 0.000 0.442 363 Q N -0.018 119.666 119.800 -0.194 0.000 2.014 363 Q HA -0.201 4.175 4.340 0.059 0.000 0.207 363 Q C 2.055 177.990 176.000 -0.108 0.000 0.993 363 Q CA 1.849 57.572 55.803 -0.134 0.000 0.850 363 Q CB -0.357 28.306 28.738 -0.125 0.000 0.916 363 Q HN 0.518 nan 8.270 nan 0.000 0.417 364 Q N -0.010 119.688 119.800 -0.170 0.000 2.439 364 Q HA -0.081 4.294 4.340 0.059 0.000 0.211 364 Q C 1.789 177.872 176.000 0.138 0.000 0.978 364 Q CA 1.385 57.152 55.803 -0.060 0.000 0.897 364 Q CB 0.081 28.677 28.738 -0.235 0.000 0.956 364 Q HN 0.483 nan 8.270 nan 0.000 0.483 365 S N -1.834 113.899 115.700 0.055 0.000 2.540 365 S HA 0.297 4.802 4.470 0.059 0.000 0.218 365 S C 1.179 175.829 174.600 0.084 0.000 0.977 365 S CA 0.305 58.611 58.200 0.177 0.000 0.918 365 S CB 0.419 63.665 63.200 0.077 0.000 0.806 365 S HN 0.358 nan 8.310 nan 0.000 0.496 366 G N 1.394 110.213 108.800 0.032 0.000 2.295 366 G HA2 -0.265 3.730 3.960 0.059 0.000 0.287 366 G HA3 -0.265 3.730 3.960 0.059 0.000 0.287 366 G C 0.299 175.198 174.900 -0.002 0.000 1.055 366 G CA 0.298 45.410 45.100 0.020 0.000 0.922 366 G HN 0.668 nan 8.290 nan 0.000 0.503 367 Q N -2.280 117.493 119.800 -0.044 0.000 2.460 367 Q HA -0.171 4.204 4.340 0.059 0.000 0.248 367 Q C 1.483 177.456 176.000 -0.044 0.000 0.847 367 Q CA 1.572 57.341 55.803 -0.057 0.000 1.214 367 Q CB -1.661 27.060 28.738 -0.028 0.000 1.523 367 Q HN 0.673 nan 8.270 nan 0.000 0.602 368 N N -1.058 117.622 118.700 -0.034 0.000 2.396 368 N HA 0.019 4.794 4.740 0.059 0.000 0.180 368 N C 0.042 175.496 175.510 -0.092 0.000 1.028 368 N CA 0.918 53.962 53.050 -0.010 0.000 0.893 368 N CB 0.498 39.024 38.487 0.065 0.000 0.967 368 N HN 0.149 nan 8.380 nan 0.000 0.440 369 V N 0.082 119.845 119.914 -0.251 0.000 2.588 369 V HA 0.352 4.508 4.120 0.059 0.000 0.304 369 V C 0.190 176.084 176.094 -0.333 0.000 1.042 369 V CA -0.563 61.495 62.300 -0.402 0.000 0.877 369 V CB 2.158 33.372 31.823 -1.015 0.000 0.996 369 V HN -0.070 nan 8.190 nan 0.000 0.425 370 T N 2.944 117.379 114.554 -0.199 0.000 2.905 370 T HA 0.572 4.958 4.350 0.059 0.000 0.283 370 T C -0.873 173.777 174.700 -0.084 0.000 1.031 370 T CA -0.234 61.786 62.100 -0.133 0.000 1.002 370 T CB 1.511 70.332 68.868 -0.079 0.000 1.200 370 T HN 0.735 nan 8.240 nan 0.000 0.560 371 c N 1.953 120.524 118.600 -0.048 0.000 2.498 371 c HA 0.924 5.529 4.570 0.059 0.000 0.316 371 c C 0.223 174.312 174.090 -0.002 0.000 1.209 371 c CA -0.900 55.432 56.329 0.004 0.000 1.518 371 c CB 0.502 43.018 42.510 0.009 0.000 2.147 371 c HN 0.980 nan 8.230 nan 0.000 0.483 372 A N 2.171 124.996 122.820 0.008 0.000 2.356 372 A HA 0.954 5.309 4.320 0.059 0.000 0.323 372 A C -0.409 177.166 177.584 -0.014 0.000 1.119 372 A CA -0.278 51.746 52.037 -0.021 0.000 0.790 372 A CB 1.062 20.034 19.000 -0.047 0.000 1.273 372 A HN 0.806 nan 8.150 nan 0.000 0.452 373 T N 0.551 115.087 114.554 -0.031 0.000 2.886 373 T HA 0.755 5.141 4.350 0.059 0.000 0.292 373 T C -0.395 174.271 174.700 -0.058 0.000 1.012 373 T CA 0.096 62.177 62.100 -0.032 0.000 0.982 373 T CB 1.695 70.551 68.868 -0.021 0.000 1.018 373 T HN 1.493 nan 8.240 nan 0.000 0.451 374 A N 0.981 123.758 122.820 -0.071 0.000 2.515 374 A HA 0.748 5.104 4.320 0.059 0.000 0.296 374 A C 0.836 178.362 177.584 -0.096 0.000 1.094 374 A CA -0.694 51.287 52.037 -0.093 0.000 0.718 374 A CB 1.391 20.318 19.000 -0.123 0.000 1.307 374 A HN 0.643 nan 8.150 nan 0.000 0.408 375 S N -0.217 115.424 115.700 -0.099 0.000 2.522 375 S HA 0.134 4.639 4.470 0.059 0.000 0.227 375 S C 0.811 175.334 174.600 -0.130 0.000 0.986 375 S CA 1.315 59.453 58.200 -0.103 0.000 0.929 375 S CB -0.295 62.854 63.200 -0.086 0.000 0.769 375 S HN 1.284 nan 8.310 nan 0.000 0.529 376 T N -3.701 110.768 114.554 -0.143 0.000 2.792 376 T HA 0.327 4.713 4.350 0.059 0.000 0.303 376 T C 0.751 175.323 174.700 -0.213 0.000 1.310 376 T CA -0.549 61.451 62.100 -0.166 0.000 1.007 376 T CB 1.102 69.893 68.868 -0.128 0.000 1.335 376 T HN -0.219 nan 8.240 nan 0.000 0.504 377 T N 0.907 115.287 114.554 -0.290 0.000 2.737 377 T HA -0.078 4.308 4.350 0.059 0.000 0.265 377 T C 1.421 175.884 174.700 -0.395 0.000 1.038 377 T CA 1.677 63.511 62.100 -0.443 0.000 1.144 377 T CB -0.606 67.686 68.868 -0.960 0.000 0.866 377 T HN 0.688 nan 8.240 nan 0.000 0.434 378 D N 1.375 121.586 120.400 -0.315 0.000 2.133 378 D HA -0.115 4.560 4.640 0.059 0.000 0.195 378 D C 1.918 177.982 176.300 -0.393 0.000 0.997 378 D CA 1.066 54.926 54.000 -0.234 0.000 0.840 378 D CB -0.377 40.417 40.800 -0.010 0.000 0.947 378 D HN 0.322 nan 8.370 nan 0.000 0.452 379 D N -0.154 120.070 120.400 -0.294 0.000 2.144 379 D HA -0.102 4.573 4.640 0.059 0.000 0.199 379 D C 2.180 178.316 176.300 -0.273 0.000 0.984 379 D CA 0.436 54.267 54.000 -0.283 0.000 0.834 379 D CB -0.484 40.202 40.800 -0.191 0.000 0.955 379 D HN 0.205 nan 8.370 nan 0.000 0.465 380 c N 0.337 118.787 118.600 -0.251 0.000 2.440 380 c HA -0.034 4.572 4.570 0.059 0.000 0.278 380 c C 2.840 176.779 174.090 -0.253 0.000 1.295 380 c CA -0.047 56.144 56.329 -0.229 0.000 1.738 380 c CB -0.925 41.455 42.510 -0.218 0.000 1.987 380 c HN 0.323 nan 8.230 nan 0.000 0.492 381 I N -0.091 120.307 120.570 -0.286 0.000 2.208 381 I HA -0.185 4.020 4.170 0.059 0.000 0.245 381 I C 2.409 178.348 176.117 -0.298 0.000 1.097 381 I CA 1.398 62.541 61.300 -0.262 0.000 1.363 381 I CB -0.436 37.440 38.000 -0.207 0.000 1.051 381 I HN 0.132 nan 8.210 nan 0.000 0.413 382 V N 0.601 120.255 119.914 -0.435 0.000 2.358 382 V HA -0.264 3.891 4.120 0.059 0.000 0.246 382 V C 2.399 178.355 176.094 -0.230 0.000 1.047 382 V CA 1.330 63.398 62.300 -0.387 0.000 1.035 382 V CB -0.457 31.080 31.823 -0.477 0.000 0.658 382 V HN 0.369 nan 8.190 nan 0.000 0.452 383 L N 0.013 121.108 121.223 -0.214 0.000 2.043 383 L HA -0.197 4.179 4.340 0.059 0.000 0.212 383 L C 2.460 179.244 176.870 -0.143 0.000 1.075 383 L CA 2.133 56.877 54.840 -0.160 0.000 0.752 383 L CB -0.750 41.215 42.059 -0.157 0.000 0.891 383 L HN 0.253 nan 8.230 nan 0.000 0.432 384 V N -0.397 119.422 119.914 -0.159 0.000 2.358 384 V HA -0.275 3.880 4.120 0.059 0.000 0.246 384 V C 2.633 178.665 176.094 -0.103 0.000 1.047 384 V CA 1.075 63.293 62.300 -0.136 0.000 1.035 384 V CB -0.351 31.379 31.823 -0.155 0.000 0.658 384 V HN 0.352 nan 8.190 nan 0.000 0.452 385 L N -0.309 120.851 121.223 -0.105 0.000 2.043 385 L HA -0.237 4.139 4.340 0.059 0.000 0.212 385 L C 2.563 179.395 176.870 -0.064 0.000 1.075 385 L CA 1.801 56.598 54.840 -0.073 0.000 0.752 385 L CB -0.553 41.465 42.059 -0.068 0.000 0.891 385 L HN 0.322 nan 8.230 nan 0.000 0.432 386 K N -0.604 119.749 120.400 -0.078 0.000 2.366 386 K HA 0.024 4.380 4.320 0.059 0.000 0.198 386 K C 1.237 177.801 176.600 -0.060 0.000 1.044 386 K CA 0.688 56.936 56.287 -0.065 0.000 0.973 386 K CB 0.148 32.604 32.500 -0.074 0.000 0.767 386 K HN 0.467 nan 8.250 nan 0.000 0.475 387 G N 1.655 110.415 108.800 -0.066 0.000 2.141 387 G HA2 -0.255 3.740 3.960 0.059 0.000 0.231 387 G HA3 -0.255 3.740 3.960 0.059 0.000 0.231 387 G C 0.358 175.218 174.900 -0.066 0.000 0.984 387 G CA 0.307 45.371 45.100 -0.060 0.000 0.660 387 G HN 0.419 nan 8.290 nan 0.000 0.525 388 E N -0.250 119.905 120.200 -0.075 0.000 2.447 388 E HA 0.503 4.889 4.350 0.059 0.000 0.195 388 E C 1.199 177.754 176.600 -0.076 0.000 1.028 388 E CA 0.682 57.038 56.400 -0.073 0.000 0.876 388 E CB 0.498 30.154 29.700 -0.074 0.000 0.885 388 E HN 0.830 nan 8.360 nan 0.000 0.500 389 A N 0.266 123.032 122.820 -0.089 0.000 2.527 389 A HA 0.355 4.710 4.320 0.059 0.000 0.293 389 A C -0.467 177.057 177.584 -0.100 0.000 1.117 389 A CA -0.713 51.266 52.037 -0.097 0.000 0.723 389 A CB 1.428 20.349 19.000 -0.132 0.000 1.313 389 A HN -0.112 nan 8.150 nan 0.000 0.411 390 D N -0.224 120.116 120.400 -0.099 0.000 2.394 390 D HA 0.403 5.078 4.640 0.059 0.000 0.226 390 D C 0.614 176.808 176.300 -0.178 0.000 0.990 390 D CA 1.617 55.567 54.000 -0.084 0.000 0.902 390 D CB 0.803 41.607 40.800 0.006 0.000 1.038 390 D HN 0.790 nan 8.370 nan 0.000 0.499 391 A N 0.436 123.038 122.820 -0.364 0.000 2.606 391 A HA 0.701 5.057 4.320 0.059 0.000 0.293 391 A C -1.545 175.344 177.584 -1.158 0.000 1.082 391 A CA -0.716 50.946 52.037 -0.626 0.000 0.685 391 A CB 1.417 20.077 19.000 -0.566 0.000 1.284 391 A HN 0.148 nan 8.150 nan 0.000 0.408 392 L N -1.193 119.447 121.223 -0.972 0.000 2.671 392 L HA 0.778 5.154 4.340 0.059 0.000 0.259 392 L C -1.065 175.608 176.870 -0.328 0.000 1.021 392 L CA -0.975 53.336 54.840 -0.882 0.000 0.871 392 L CB 1.925 43.694 42.059 -0.483 0.000 1.472 392 L HN 0.591 nan 8.230 nan 0.000 0.410 393 N N 1.063 119.741 118.700 -0.037 0.000 2.479 393 N HA 0.758 5.533 4.740 0.059 0.000 0.285 393 N C -1.466 174.083 175.510 0.064 0.000 1.075 393 N CA -0.138 52.969 53.050 0.095 0.000 0.967 393 N CB 1.080 39.585 38.487 0.029 0.000 1.137 393 N HN 0.720 nan 8.380 nan 0.000 0.472 394 L N 0.997 122.275 121.223 0.093 0.000 2.393 394 L HA 0.409 4.785 4.340 0.059 0.000 0.260 394 L C -0.162 176.682 176.870 -0.044 0.000 1.002 394 L CA -1.078 53.804 54.840 0.070 0.000 0.818 394 L CB 2.063 44.187 42.059 0.108 0.000 1.369 394 L HN 0.567 nan 8.230 nan 0.000 0.412 395 D N 0.689 120.966 120.400 -0.205 0.000 2.329 395 D HA 0.084 4.759 4.640 0.059 0.000 0.246 395 D C 0.996 177.332 176.300 0.059 0.000 1.111 395 D CA 0.170 53.896 54.000 -0.457 0.000 0.941 395 D CB 2.288 42.790 40.800 -0.497 0.000 1.169 395 D HN 0.647 nan 8.370 nan 0.000 0.441 396 G N 1.806 110.741 108.800 0.225 0.000 2.469 396 G HA2 -0.262 3.734 3.960 0.059 0.000 0.220 396 G HA3 -0.262 3.734 3.960 0.059 0.000 0.220 396 G C 1.368 176.501 174.900 0.388 0.000 1.136 396 G CA 1.098 46.413 45.100 0.358 0.000 0.759 396 G HN 0.632 nan 8.290 nan 0.000 0.562 397 G N -0.185 108.753 108.800 0.231 0.000 2.440 397 G HA2 -0.190 3.805 3.960 0.059 0.000 0.218 397 G HA3 -0.190 3.805 3.960 0.059 0.000 0.218 397 G C 1.587 176.555 174.900 0.113 0.000 1.154 397 G CA 1.009 46.175 45.100 0.110 0.000 0.767 397 G HN 0.454 nan 8.290 nan 0.000 0.552 398 Y N 0.256 120.647 120.300 0.152 0.000 2.475 398 Y HA 0.269 4.856 4.550 0.061 0.000 0.289 398 Y C 2.598 178.561 175.900 0.105 0.000 1.121 398 Y CA -0.444 57.722 58.100 0.110 0.000 1.257 398 Y CB -0.192 38.300 38.460 0.054 0.000 1.026 398 Y HN 0.134 nan 8.280 nan 0.000 0.555 399 I N -1.252 119.491 120.570 0.289 0.000 2.286 399 I HA -0.350 3.855 4.170 0.059 0.000 0.248 399 I C 2.236 178.450 176.117 0.162 0.000 1.115 399 I CA 1.466 62.894 61.300 0.213 0.000 1.392 399 I CB -0.413 37.755 38.000 0.282 0.000 1.065 399 I HN 0.186 nan 8.210 nan 0.000 0.418 400 Y N 1.742 122.115 120.300 0.122 0.000 2.128 400 Y HA -0.314 4.272 4.550 0.061 0.000 0.284 400 Y C 2.689 178.519 175.900 -0.117 0.000 1.154 400 Y CA 2.326 60.446 58.100 0.033 0.000 1.149 400 Y CB -0.490 38.009 38.460 0.065 0.000 0.976 400 Y HN 0.054 nan 8.280 nan 0.000 0.505 401 T N 0.659 115.265 114.554 0.087 0.000 2.622 401 T HA -0.252 4.133 4.350 0.059 0.000 0.266 401 T C 2.105 176.746 174.700 -0.100 0.000 1.047 401 T CA 1.811 63.911 62.100 -0.001 0.000 1.159 401 T CB -0.943 68.034 68.868 0.182 0.000 0.863 401 T HN 0.504 nan 8.240 nan 0.000 0.422 402 A N 1.224 124.024 122.820 -0.034 0.000 1.940 402 A HA 0.061 4.416 4.320 0.059 0.000 0.219 402 A C 2.582 180.031 177.584 -0.223 0.000 1.176 402 A CA 1.957 53.957 52.037 -0.063 0.000 0.631 402 A CB -1.289 17.691 19.000 -0.033 0.000 0.814 402 A HN 0.540 nan 8.150 nan 0.000 0.446 403 G N -0.589 107.916 108.800 -0.493 0.000 2.403 403 G HA2 -0.144 3.851 3.960 0.059 0.000 0.216 403 G HA3 -0.144 3.851 3.960 0.059 0.000 0.216 403 G C 1.579 175.951 174.900 -0.879 0.000 1.154 403 G CA 0.768 45.318 45.100 -0.917 0.000 0.784 403 G HN 0.513 nan 8.290 nan 0.000 0.538 404 K N -0.134 119.788 120.400 -0.796 0.000 2.209 404 K HA -0.059 4.296 4.320 0.059 0.000 0.204 404 K C 1.773 178.246 176.600 -0.211 0.000 1.048 404 K CA 0.817 56.856 56.287 -0.414 0.000 0.940 404 K CB -0.262 32.000 32.500 -0.397 0.000 0.729 404 K HN 0.322 nan 8.250 nan 0.000 0.451 405 c N 0.693 119.185 118.600 -0.179 0.000 2.625 405 c HA 0.216 4.822 4.570 0.059 0.000 0.285 405 c C 1.413 175.473 174.090 -0.051 0.000 1.279 405 c CA 0.112 56.403 56.329 -0.064 0.000 1.698 405 c CB -1.054 41.474 42.510 0.030 0.000 1.821 405 c HN 0.735 nan 8.230 nan 0.000 0.600 406 G N 0.700 109.458 108.800 -0.071 0.000 2.159 406 G HA2 -0.212 3.783 3.960 0.059 0.000 0.256 406 G HA3 -0.212 3.783 3.960 0.059 0.000 0.256 406 G C 0.044 174.932 174.900 -0.020 0.000 0.977 406 G CA -0.154 44.932 45.100 -0.024 0.000 0.652 406 G HN 0.524 nan 8.290 nan 0.000 0.531 407 L N 0.425 121.617 121.223 -0.053 0.000 2.418 407 L HA 0.696 5.072 4.340 0.059 0.000 0.265 407 L C 0.977 177.845 176.870 -0.004 0.000 1.143 407 L CA -0.738 54.081 54.840 -0.036 0.000 0.809 407 L CB 1.420 43.444 42.059 -0.057 0.000 1.124 407 L HN 0.320 nan 8.230 nan 0.000 0.456 408 V N -0.333 119.589 119.914 0.013 0.000 2.823 408 V HA 0.642 4.797 4.120 0.059 0.000 0.312 408 V C -2.608 173.495 176.094 0.014 0.000 1.072 408 V CA -2.192 60.136 62.300 0.046 0.000 0.937 408 V CB 1.720 33.578 31.823 0.057 0.000 1.013 408 V HN 0.556 nan 8.190 nan 0.000 0.430 409 P HA 0.350 nan 4.420 nan 0.000 0.275 409 P C 0.114 177.384 177.300 -0.050 0.000 1.228 409 P CA -0.077 62.962 63.100 -0.102 0.000 0.786 409 P CB 2.171 33.674 31.700 -0.328 0.000 0.927 410 V N 2.254 122.154 119.914 -0.024 0.000 3.090 410 V HA 0.260 4.416 4.120 0.059 0.000 0.237 410 V C 0.730 176.860 176.094 0.059 0.000 1.209 410 V CA 0.671 62.994 62.300 0.039 0.000 1.209 410 V CB 0.075 31.944 31.823 0.077 0.000 0.971 410 V HN 0.413 nan 8.190 nan 0.000 0.477 411 L N -0.389 120.875 121.223 0.068 0.000 2.545 411 L HA 0.756 5.132 4.340 0.059 0.000 0.258 411 L C -1.136 175.804 176.870 0.117 0.000 0.942 411 L CA -0.396 54.511 54.840 0.111 0.000 0.855 411 L CB 2.146 44.307 42.059 0.171 0.000 1.374 411 L HN 0.128 nan 8.230 nan 0.000 0.411 412 A N 1.698 124.597 122.820 0.131 0.000 2.355 412 A HA 0.680 5.035 4.320 0.059 0.000 0.324 412 A C -0.632 177.048 177.584 0.159 0.000 1.117 412 A CA -0.555 51.590 52.037 0.180 0.000 0.785 412 A CB 1.059 20.226 19.000 0.278 0.000 1.254 412 A HN 0.728 nan 8.150 nan 0.000 0.453 413 E N 1.021 121.329 120.200 0.180 0.000 2.384 413 E HA 0.076 4.461 4.350 0.059 0.000 0.266 413 E C -0.568 176.044 176.600 0.019 0.000 1.012 413 E CA 0.291 56.727 56.400 0.061 0.000 0.901 413 E CB 0.543 30.288 29.700 0.076 0.000 0.967 413 E HN 0.605 nan 8.360 nan 0.000 0.435 414 N N 1.879 120.536 118.700 -0.071 0.000 2.354 414 N HA 0.188 4.963 4.740 0.059 0.000 0.287 414 N C -0.785 174.649 175.510 -0.127 0.000 1.016 414 N CA -0.678 52.332 53.050 -0.068 0.000 0.871 414 N CB 1.170 39.621 38.487 -0.060 0.000 1.299 414 N HN 0.374 nan 8.380 nan 0.000 0.482 415 R N 1.093 121.528 120.500 -0.108 0.000 2.608 415 R HA 0.356 4.731 4.340 0.059 0.000 0.255 415 R C -0.411 175.828 176.300 -0.102 0.000 1.086 415 R CA -0.918 55.105 56.100 -0.128 0.000 1.125 415 R CB 0.656 30.876 30.300 -0.133 0.000 1.193 415 R HN 0.352 nan 8.270 nan 0.000 0.553 416 K N 0.491 120.830 120.400 -0.101 0.000 2.298 416 K HA 0.228 4.584 4.320 0.059 0.000 0.280 416 K C -0.800 175.752 176.600 -0.079 0.000 1.032 416 K CA -0.514 55.725 56.287 -0.081 0.000 0.958 416 K CB 1.111 33.565 32.500 -0.077 0.000 0.978 416 K HN 0.773 nan 8.250 nan 0.000 0.472 417 S N 0.466 116.131 115.700 -0.058 0.000 2.549 417 S HA 0.176 4.681 4.470 0.059 0.000 0.280 417 S C 0.766 175.341 174.600 -0.041 0.000 1.109 417 S CA -0.524 57.643 58.200 -0.055 0.000 0.905 417 S CB 1.703 64.883 63.200 -0.034 0.000 1.081 417 S HN 0.688 nan 8.310 nan 0.000 0.477 418 S N 1.390 117.058 115.700 -0.053 0.000 2.368 418 S HA -0.037 4.468 4.470 0.059 0.000 0.225 418 S C 0.918 175.500 174.600 -0.030 0.000 1.030 418 S CA 0.684 58.856 58.200 -0.046 0.000 0.999 418 S CB -0.523 62.641 63.200 -0.059 0.000 0.844 418 S HN 0.794 nan 8.310 nan 0.000 0.459 419 K N 0.624 121.009 120.400 -0.026 0.000 2.107 419 K HA 0.114 4.470 4.320 0.059 0.000 0.251 419 K C -0.315 176.313 176.600 0.047 0.000 1.012 419 K CA -0.089 56.181 56.287 -0.029 0.000 0.920 419 K CB 0.032 32.495 32.500 -0.061 0.000 1.033 419 K HN 0.507 nan 8.250 nan 0.000 0.478 420 H N -0.999 118.054 119.070 -0.030 0.000 3.022 420 H HA -0.163 4.428 4.556 0.058 0.000 0.258 420 H C 1.065 176.380 175.328 -0.023 0.000 1.212 420 H CA 0.934 56.967 56.048 -0.025 0.000 1.126 420 H CB -1.265 28.482 29.762 -0.024 0.000 1.267 420 H HN 0.701 nan 8.280 nan 0.000 0.345 421 S N -1.517 114.226 115.700 0.071 0.000 2.419 421 S HA -0.211 4.295 4.470 0.059 0.000 0.233 421 S C 2.265 176.886 174.600 0.034 0.000 1.016 421 S CA 1.052 59.274 58.200 0.036 0.000 0.974 421 S CB -0.106 63.098 63.200 0.007 0.000 0.786 421 S HN 0.562 nan 8.310 nan 0.000 0.492 422 S N 1.884 117.610 115.700 0.044 0.000 2.402 422 S HA 0.120 4.625 4.470 0.059 0.000 0.229 422 S C 0.760 175.382 174.600 0.036 0.000 1.021 422 S CA 0.180 58.401 58.200 0.034 0.000 0.974 422 S CB -0.838 62.381 63.200 0.032 0.000 0.800 422 S HN 0.494 nan 8.310 nan 0.000 0.484 423 L N 1.889 123.144 121.223 0.053 0.000 2.395 423 L HA 0.431 4.806 4.340 0.059 0.000 0.269 423 L C 0.366 177.240 176.870 0.008 0.000 1.133 423 L CA -0.654 54.202 54.840 0.026 0.000 0.812 423 L CB 0.331 42.398 42.059 0.014 0.000 1.125 423 L HN 0.083 nan 8.230 nan 0.000 0.452 424 D N -0.128 120.272 120.400 -0.000 0.000 2.357 424 D HA 0.004 4.680 4.640 0.059 0.000 0.242 424 D C 0.816 177.107 176.300 -0.015 0.000 1.153 424 D CA -0.124 53.873 54.000 -0.005 0.000 0.918 424 D CB 1.263 42.062 40.800 -0.001 0.000 1.181 424 D HN 0.605 nan 8.370 nan 0.000 0.435 425 c N 1.801 120.391 118.600 -0.017 0.000 2.413 425 c HA -0.138 4.468 4.570 0.059 0.000 0.276 425 c C 2.523 176.600 174.090 -0.023 0.000 1.236 425 c CA 0.815 57.127 56.329 -0.028 0.000 1.735 425 c CB -0.933 41.558 42.510 -0.032 0.000 2.031 425 c HN 0.581 nan 8.230 nan 0.000 0.474 426 V N 1.043 120.952 119.914 -0.007 0.000 2.568 426 V HA -0.171 3.985 4.120 0.059 0.000 0.253 426 V C 2.053 178.150 176.094 0.004 0.000 1.072 426 V CA 2.011 64.315 62.300 0.007 0.000 1.084 426 V CB -0.629 31.207 31.823 0.021 0.000 0.676 426 V HN 0.622 nan 8.190 nan 0.000 0.469 427 L N -1.218 120.000 121.223 -0.009 0.000 2.638 427 L HA 0.227 4.602 4.340 0.059 0.000 0.232 427 L C 1.360 178.198 176.870 -0.053 0.000 1.099 427 L CA -0.022 54.808 54.840 -0.016 0.000 0.883 427 L CB 0.017 42.071 42.059 -0.008 0.000 1.136 427 L HN 0.136 nan 8.230 nan 0.000 0.492 428 R N 2.387 122.841 120.500 -0.076 0.000 2.442 428 R HA 0.185 4.560 4.340 0.059 0.000 0.291 428 R C -2.309 173.888 176.300 -0.172 0.000 1.069 428 R CA -1.471 54.535 56.100 -0.158 0.000 1.022 428 R CB 0.607 30.836 30.300 -0.118 0.000 0.976 428 R HN -0.144 nan 8.270 nan 0.000 0.443 429 P HA 0.019 nan 4.420 nan 0.000 0.270 429 P C -0.756 176.475 177.300 -0.116 0.000 1.223 429 P CA -0.147 62.848 63.100 -0.174 0.000 0.785 429 P CB 0.648 32.223 31.700 -0.208 0.000 0.923 430 T N -2.145 112.383 114.554 -0.043 0.000 2.869 430 T HA 0.225 4.610 4.350 0.059 0.000 0.295 430 T C 0.675 175.355 174.700 -0.034 0.000 0.987 430 T CA -0.394 61.695 62.100 -0.018 0.000 1.109 430 T CB 0.640 69.533 68.868 0.041 0.000 0.932 430 T HN 0.357 nan 8.240 nan 0.000 0.518 431 E N 1.563 121.744 120.200 -0.031 0.000 2.415 431 E HA 0.361 4.747 4.350 0.059 0.000 0.197 431 E C 1.181 177.738 176.600 -0.072 0.000 1.007 431 E CA -0.019 56.355 56.400 -0.044 0.000 0.890 431 E CB 0.084 29.762 29.700 -0.036 0.000 0.891 431 E HN 1.114 nan 8.360 nan 0.000 0.496 432 G N 1.266 110.036 108.800 -0.049 0.000 2.814 432 G HA2 -0.254 3.742 3.960 0.059 0.000 0.677 432 G HA3 -0.254 3.742 3.960 0.059 0.000 0.677 432 G C -0.689 174.173 174.900 -0.064 0.000 1.429 432 G CA -0.225 44.819 45.100 -0.092 0.000 0.868 432 G HN 0.243 nan 8.290 nan 0.000 0.553 433 Y N -2.162 118.059 120.300 -0.132 0.000 2.630 433 Y HA 0.839 5.422 4.550 0.054 0.000 0.337 433 Y C 0.124 175.925 175.900 -0.166 0.000 1.051 433 Y CA -1.953 56.053 58.100 -0.157 0.000 1.121 433 Y CB 1.276 39.631 38.460 -0.176 0.000 1.299 433 Y HN 0.566 nan 8.280 nan 0.000 0.498 434 L N 2.799 124.040 121.223 0.030 0.000 2.264 434 L HA 0.661 5.036 4.340 0.059 0.000 0.289 434 L C -0.002 176.918 176.870 0.084 0.000 1.044 434 L CA -1.167 53.626 54.840 -0.079 0.000 0.807 434 L CB 1.339 43.314 42.059 -0.141 0.000 1.192 434 L HN 0.913 nan 8.230 nan 0.000 0.425 435 A N 4.632 127.491 122.820 0.066 0.000 2.396 435 A HA 0.549 4.905 4.320 0.059 0.000 0.279 435 A C -0.048 177.649 177.584 0.188 0.000 1.165 435 A CA -0.376 51.761 52.037 0.167 0.000 0.824 435 A CB 0.271 19.343 19.000 0.120 0.000 1.100 435 A HN 0.560 nan 8.150 nan 0.000 0.516 436 V N -0.387 119.654 119.914 0.210 0.000 3.046 436 V HA 0.955 5.110 4.120 0.059 0.000 0.316 436 V C 0.107 176.357 176.094 0.258 0.000 1.104 436 V CA -0.604 61.820 62.300 0.206 0.000 1.006 436 V CB 1.567 33.484 31.823 0.156 0.000 1.058 436 V HN 1.456 nan 8.190 nan 0.000 0.440 437 A N 2.074 125.045 122.820 0.252 0.000 2.303 437 A HA 0.844 5.199 4.320 0.059 0.000 0.320 437 A C -0.580 177.057 177.584 0.089 0.000 1.192 437 A CA -0.601 51.545 52.037 0.181 0.000 0.821 437 A CB 1.113 20.342 19.000 0.382 0.000 1.188 437 A HN 1.291 nan 8.150 nan 0.000 0.492 438 V N 3.101 123.020 119.914 0.007 0.000 2.581 438 V HA 0.717 4.873 4.120 0.059 0.000 0.303 438 V C 0.200 176.337 176.094 0.072 0.000 1.041 438 V CA -0.458 61.894 62.300 0.086 0.000 0.907 438 V CB 1.239 33.142 31.823 0.133 0.000 0.994 438 V HN 1.126 nan 8.190 nan 0.000 0.442 439 V N 1.178 121.182 119.914 0.150 0.000 3.160 439 V HA 0.789 4.945 4.120 0.059 0.000 0.310 439 V C -0.700 175.499 176.094 0.176 0.000 1.181 439 V CA -1.323 61.043 62.300 0.111 0.000 1.047 439 V CB 2.146 34.001 31.823 0.053 0.000 1.068 439 V HN 0.658 nan 8.190 nan 0.000 0.441 440 K N 1.127 121.557 120.400 0.051 0.000 2.218 440 K HA 0.384 4.739 4.320 0.059 0.000 0.276 440 K C 0.949 177.498 176.600 -0.086 0.000 1.022 440 K CA 0.095 56.325 56.287 -0.095 0.000 0.946 440 K CB 1.310 33.732 32.500 -0.130 0.000 1.000 440 K HN 0.859 nan 8.250 nan 0.000 0.468 441 K N 2.490 122.804 120.400 -0.144 0.000 2.097 441 K HA -0.107 4.248 4.320 0.059 0.000 0.205 441 K C 1.293 177.848 176.600 -0.076 0.000 1.050 441 K CA 1.467 57.703 56.287 -0.085 0.000 0.938 441 K CB -0.062 32.377 32.500 -0.101 0.000 0.718 441 K HN 0.649 nan 8.250 nan 0.000 0.442 442 A N 1.339 124.096 122.820 -0.105 0.000 2.234 442 A HA -0.127 4.229 4.320 0.059 0.000 0.216 442 A C 1.034 178.584 177.584 -0.056 0.000 1.167 442 A CA 0.932 52.922 52.037 -0.079 0.000 0.698 442 A CB -0.406 18.539 19.000 -0.091 0.000 0.779 442 A HN 0.323 nan 8.150 nan 0.000 0.475 443 N N 1.310 119.979 118.700 -0.051 0.000 3.229 443 N HA 0.145 4.920 4.740 0.059 0.000 0.275 443 N C -0.806 174.693 175.510 -0.018 0.000 1.225 443 N CA -0.066 52.964 53.050 -0.034 0.000 1.119 443 N CB -0.125 38.342 38.487 -0.034 0.000 1.392 443 N HN 0.503 nan 8.380 nan 0.000 0.520 444 E N -0.582 119.608 120.200 -0.017 0.000 2.404 444 E HA 0.276 4.661 4.350 0.059 0.000 0.261 444 E C 1.038 177.639 176.600 0.002 0.000 1.074 444 E CA 0.415 56.811 56.400 -0.007 0.000 0.917 444 E CB 0.495 30.190 29.700 -0.009 0.000 0.965 444 E HN 0.534 nan 8.360 nan 0.000 0.433 445 G N 1.593 110.400 108.800 0.011 0.000 2.220 445 G HA2 -0.306 3.689 3.960 0.059 0.000 0.269 445 G HA3 -0.306 3.689 3.960 0.059 0.000 0.269 445 G C 0.072 174.985 174.900 0.021 0.000 0.977 445 G CA 0.331 45.440 45.100 0.016 0.000 0.634 445 G HN 0.376 nan 8.290 nan 0.000 0.539 446 L N 2.757 123.992 121.223 0.020 0.000 2.456 446 L HA 0.617 4.993 4.340 0.059 0.000 0.277 446 L C 0.944 177.850 176.870 0.060 0.000 1.124 446 L CA 0.834 55.691 54.840 0.029 0.000 0.880 446 L CB 0.264 42.334 42.059 0.020 0.000 1.192 446 L HN 0.584 nan 8.230 nan 0.000 0.463 447 T N 1.111 115.712 114.554 0.078 0.000 2.888 447 T HA 0.172 4.558 4.350 0.059 0.000 0.288 447 T C 0.815 175.629 174.700 0.190 0.000 1.063 447 T CA -0.619 61.563 62.100 0.138 0.000 1.010 447 T CB 0.448 69.395 68.868 0.131 0.000 1.214 447 T HN 0.665 nan 8.240 nan 0.000 0.533 448 W N 1.293 122.649 121.300 0.094 0.000 2.313 448 W HA -0.178 4.508 4.660 0.043 0.000 0.293 448 W C 0.847 177.443 176.519 0.128 0.000 1.216 448 W CA 1.723 59.145 57.345 0.128 0.000 1.223 448 W CB -0.327 29.199 29.460 0.109 0.000 1.138 448 W HN 0.673 nan 8.180 nan 0.000 0.535 449 N N -0.068 118.745 118.700 0.188 0.000 2.467 449 N HA -0.087 4.689 4.740 0.059 0.000 0.184 449 N C 0.980 176.497 175.510 0.012 0.000 1.106 449 N CA 1.328 54.438 53.050 0.100 0.000 0.892 449 N CB -0.037 38.532 38.487 0.136 0.000 0.969 449 N HN 0.085 nan 8.380 nan 0.000 0.454 450 S N -0.480 115.212 115.700 -0.012 0.000 2.661 450 S HA 0.242 4.747 4.470 0.059 0.000 0.245 450 S C 0.905 175.453 174.600 -0.087 0.000 1.117 450 S CA -0.460 57.712 58.200 -0.047 0.000 1.091 450 S CB -0.006 63.184 63.200 -0.016 0.000 0.887 450 S HN -0.082 nan 8.310 nan 0.000 0.491 451 L N 1.663 122.804 121.223 -0.136 0.000 2.418 451 L HA 0.376 4.751 4.340 0.059 0.000 0.218 451 L C 1.103 177.782 176.870 -0.319 0.000 1.125 451 L CA 0.862 55.644 54.840 -0.097 0.000 0.835 451 L CB -0.497 41.528 42.059 -0.057 0.000 0.953 451 L HN 0.382 nan 8.230 nan 0.000 0.454 452 K N 0.580 120.620 120.400 -0.600 0.000 2.448 452 K HA -0.075 4.280 4.320 0.059 0.000 0.278 452 K C 0.111 176.422 176.600 -0.481 0.000 1.009 452 K CA 0.491 56.195 56.287 -0.973 0.000 0.995 452 K CB 0.294 32.322 32.500 -0.787 0.000 0.917 452 K HN 0.158 nan 8.250 nan 0.000 0.481 453 D N 0.848 120.986 120.400 -0.438 0.000 2.978 453 D HA -0.166 4.510 4.640 0.059 0.000 0.205 453 D C -0.312 175.965 176.300 -0.037 0.000 1.093 453 D CA 1.268 55.166 54.000 -0.170 0.000 1.006 453 D CB -0.316 40.402 40.800 -0.137 0.000 1.116 453 D HN 0.498 nan 8.370 nan 0.000 0.419 454 K N 0.575 120.992 120.400 0.028 0.000 2.179 454 K HA 0.407 4.762 4.320 0.059 0.000 0.238 454 K C 0.809 177.531 176.600 0.204 0.000 1.033 454 K CA -0.242 56.112 56.287 0.112 0.000 0.926 454 K CB 0.795 33.358 32.500 0.106 0.000 1.151 454 K HN 0.015 nan 8.250 nan 0.000 0.492 455 K N 1.079 121.509 120.400 0.050 0.000 2.213 455 K HA 0.236 4.591 4.320 0.059 0.000 0.270 455 K C -0.240 176.220 176.600 -0.234 0.000 1.002 455 K CA -0.401 55.863 56.287 -0.038 0.000 0.868 455 K CB 1.344 33.815 32.500 -0.047 0.000 1.093 455 K HN 0.654 nan 8.250 nan 0.000 0.454 456 S N 0.639 116.107 115.700 -0.387 0.000 2.568 456 S HA 0.530 5.036 4.470 0.059 0.000 0.302 456 S C -0.423 173.971 174.600 -0.342 0.000 1.082 456 S CA -0.875 56.954 58.200 -0.619 0.000 1.009 456 S CB 1.090 63.527 63.200 -1.270 0.000 1.069 456 S HN 0.603 nan 8.310 nan 0.000 0.500 457 c N 3.476 121.824 118.600 -0.420 0.000 2.316 457 c HA 0.607 5.212 4.570 0.059 0.000 0.324 457 c C -0.124 173.830 174.090 -0.227 0.000 1.226 457 c CA -0.651 55.537 56.329 -0.235 0.000 1.450 457 c CB -0.914 41.451 42.510 -0.242 0.000 2.123 457 c HN 0.878 nan 8.230 nan 0.000 0.454 458 H N 1.235 120.397 119.070 0.155 0.000 2.529 458 H HA 0.272 4.865 4.556 0.063 0.000 0.348 458 H C 1.066 176.476 175.328 0.138 0.000 1.152 458 H CA -0.067 56.129 56.048 0.246 0.000 1.202 458 H CB 1.794 31.774 29.762 0.364 0.000 1.562 458 H HN 0.679 nan 8.280 nan 0.000 0.515 459 T N 0.184 114.854 114.554 0.194 0.000 2.652 459 T HA 0.086 4.471 4.350 0.059 0.000 0.267 459 T C 0.844 175.500 174.700 -0.075 0.000 1.039 459 T CA 0.824 62.898 62.100 -0.044 0.000 1.153 459 T CB 0.110 68.849 68.868 -0.215 0.000 0.863 459 T HN 0.738 nan 8.240 nan 0.000 0.428 460 A N -0.293 122.553 122.820 0.042 0.000 2.585 460 A HA 0.545 4.900 4.320 0.059 0.000 0.299 460 A C -0.599 176.966 177.584 -0.032 0.000 1.047 460 A CA -0.865 51.214 52.037 0.070 0.000 0.723 460 A CB 0.730 19.831 19.000 0.169 0.000 1.275 460 A HN 0.328 nan 8.150 nan 0.000 0.408 461 V N 2.623 122.387 119.914 -0.251 0.000 2.843 461 V HA 0.146 4.301 4.120 0.059 0.000 0.305 461 V C 1.047 176.884 176.094 -0.429 0.000 1.120 461 V CA 2.192 64.043 62.300 -0.750 0.000 1.254 461 V CB 0.258 31.571 31.823 -0.850 0.000 0.901 461 V HN 1.143 nan 8.190 nan 0.000 0.503 462 D N 0.859 120.970 120.400 -0.481 0.000 2.792 462 D HA -0.154 4.521 4.640 0.059 0.000 0.192 462 D C 0.657 176.797 176.300 -0.267 0.000 1.007 462 D CA 1.354 55.223 54.000 -0.218 0.000 1.020 462 D CB -0.501 40.214 40.800 -0.141 0.000 1.089 462 D HN 0.727 nan 8.370 nan 0.000 0.438 463 R N 0.254 120.623 120.500 -0.219 0.000 2.560 463 R HA 0.440 4.816 4.340 0.059 0.000 0.270 463 R C 1.562 177.909 176.300 0.078 0.000 1.074 463 R CA 0.189 56.177 56.100 -0.187 0.000 1.140 463 R CB 0.466 30.651 30.300 -0.191 0.000 1.073 463 R HN -0.043 nan 8.270 nan 0.000 0.527 464 T N 1.189 115.830 114.554 0.145 0.000 2.612 464 T HA -0.177 4.209 4.350 0.059 0.000 0.259 464 T C 1.820 176.642 174.700 0.204 0.000 1.065 464 T CA 1.757 63.982 62.100 0.208 0.000 1.167 464 T CB -0.246 68.679 68.868 0.095 0.000 0.863 464 T HN 0.735 nan 8.240 nan 0.000 0.407 465 A N 0.931 123.928 122.820 0.295 0.000 2.014 465 A HA 0.230 4.585 4.320 0.059 0.000 0.218 465 A C 2.461 180.227 177.584 0.304 0.000 1.163 465 A CA 1.631 53.860 52.037 0.321 0.000 0.652 465 A CB -0.986 18.304 19.000 0.484 0.000 0.808 465 A HN 0.534 nan 8.150 nan 0.000 0.449 466 G N -2.949 106.018 108.800 0.277 0.000 2.603 466 G HA2 0.048 4.044 3.960 0.059 0.000 0.214 466 G HA3 0.048 4.044 3.960 0.059 0.000 0.214 466 G C 1.213 176.369 174.900 0.428 0.000 1.140 466 G CA 0.739 46.041 45.100 0.337 0.000 0.800 466 G HN 0.590 nan 8.290 nan 0.000 0.533 467 W N -0.111 121.224 121.300 0.057 0.000 4.712 467 W HA 0.083 4.780 4.660 0.063 0.000 0.191 467 W C 1.454 177.911 176.519 -0.102 0.000 1.193 467 W CA 0.121 57.434 57.345 -0.052 0.000 2.258 467 W CB -0.170 29.218 29.460 -0.120 0.000 0.953 467 W HN 0.040 nan 8.180 nan 0.000 0.923 468 N N 1.572 120.359 118.700 0.145 0.000 2.104 468 N HA -0.181 4.595 4.740 0.059 0.000 0.190 468 N C 1.528 177.015 175.510 -0.038 0.000 1.024 468 N CA 2.093 55.164 53.050 0.035 0.000 0.853 468 N CB -0.634 37.934 38.487 0.136 0.000 1.008 468 N HN 0.109 nan 8.380 nan 0.000 0.424 469 I N 1.417 122.005 120.570 0.030 0.000 2.162 469 I HA -0.103 4.102 4.170 0.059 0.000 0.238 469 I C -0.662 175.406 176.117 -0.081 0.000 1.076 469 I CA 1.167 62.475 61.300 0.013 0.000 1.353 469 I CB -2.316 35.715 38.000 0.053 0.000 1.063 469 I HN 0.066 nan 8.210 nan 0.000 0.408 470 P HA -0.125 nan 4.420 nan 0.000 0.216 470 P C 1.881 178.994 177.300 -0.310 0.000 1.153 470 P CA 1.504 64.449 63.100 -0.258 0.000 0.844 470 P CB -0.104 31.048 31.700 -0.913 0.000 0.787 471 M N -0.725 118.560 119.600 -0.526 0.000 2.254 471 M HA 0.040 4.556 4.480 0.059 0.000 0.265 471 M C 2.389 178.446 176.300 -0.406 0.000 1.066 471 M CA 1.499 56.416 55.300 -0.639 0.000 1.123 471 M CB -2.212 29.625 32.600 -1.272 0.000 1.388 471 M HN -0.023 nan 8.290 nan 0.000 0.425 472 G N 0.939 109.561 108.800 -0.297 0.000 2.459 472 G HA2 -0.187 3.809 3.960 0.059 0.000 0.217 472 G HA3 -0.187 3.809 3.960 0.059 0.000 0.217 472 G C 1.691 176.525 174.900 -0.111 0.000 1.183 472 G CA 0.631 45.631 45.100 -0.166 0.000 0.776 472 G HN 0.398 nan 8.290 nan 0.000 0.552 473 L N -0.097 121.083 121.223 -0.073 0.000 2.046 473 L HA -0.034 4.341 4.340 0.059 0.000 0.208 473 L C 2.882 179.752 176.870 -0.000 0.000 1.077 473 L CA 0.763 55.608 54.840 0.009 0.000 0.747 473 L CB -0.353 41.770 42.059 0.107 0.000 0.896 473 L HN 0.195 nan 8.230 nan 0.000 0.432 474 I N -1.093 119.403 120.570 -0.122 0.000 2.252 474 I HA -0.248 3.957 4.170 0.059 0.000 0.245 474 I C 2.437 178.351 176.117 -0.337 0.000 1.102 474 I CA 0.874 61.944 61.300 -0.384 0.000 1.385 474 I CB -0.167 37.347 38.000 -0.809 0.000 1.064 474 I HN -0.021 nan 8.210 nan 0.000 0.414 475 V N 1.175 120.954 119.914 -0.226 0.000 2.287 475 V HA -0.317 3.839 4.120 0.059 0.000 0.248 475 V C 2.192 178.239 176.094 -0.079 0.000 1.053 475 V CA 2.075 64.305 62.300 -0.116 0.000 1.027 475 V CB -0.820 30.984 31.823 -0.032 0.000 0.646 475 V HN 0.452 nan 8.190 nan 0.000 0.447 476 N N 0.112 118.775 118.700 -0.062 0.000 2.058 476 N HA -0.182 4.594 4.740 0.059 0.000 0.191 476 N C 1.925 177.422 175.510 -0.021 0.000 1.037 476 N CA 1.543 54.573 53.050 -0.033 0.000 0.848 476 N CB -0.459 38.014 38.487 -0.024 0.000 1.021 476 N HN 0.588 nan 8.380 nan 0.000 0.422 477 Q N -0.650 119.144 119.800 -0.010 0.000 2.234 477 Q HA -0.047 4.328 4.340 0.059 0.000 0.206 477 Q C 1.242 177.237 176.000 -0.008 0.000 0.980 477 Q CA 1.265 57.078 55.803 0.016 0.000 0.869 477 Q CB -0.118 28.668 28.738 0.081 0.000 0.912 477 Q HN 0.279 nan 8.270 nan 0.000 0.436 478 T N -0.909 113.611 114.554 -0.058 0.000 3.065 478 T HA 0.125 4.511 4.350 0.059 0.000 0.252 478 T C 0.874 175.559 174.700 -0.024 0.000 1.099 478 T CA 0.574 62.645 62.100 -0.048 0.000 1.063 478 T CB 0.077 68.869 68.868 -0.127 0.000 0.948 478 T HN 0.575 nan 8.240 nan 0.000 0.506 479 G N 2.067 110.852 108.800 -0.025 0.000 2.422 479 G HA2 -0.208 3.787 3.960 0.059 0.000 0.301 479 G HA3 -0.208 3.787 3.960 0.059 0.000 0.301 479 G C 0.120 175.010 174.900 -0.016 0.000 0.981 479 G CA 0.781 45.872 45.100 -0.016 0.000 0.994 479 G HN 0.715 nan 8.290 nan 0.000 0.514 480 S N -2.269 113.416 115.700 -0.025 0.000 2.556 480 S HA 0.479 4.984 4.470 0.059 0.000 0.271 480 S C 0.720 175.304 174.600 -0.026 0.000 1.135 480 S CA 0.016 58.200 58.200 -0.025 0.000 0.858 480 S CB 1.186 64.373 63.200 -0.022 0.000 1.114 480 S HN 0.602 nan 8.310 nan 0.000 0.468 481 c N 3.013 121.588 118.600 -0.042 0.000 2.791 481 c HA 0.488 5.093 4.570 0.059 0.000 0.270 481 c C 1.843 175.793 174.090 -0.233 0.000 1.257 481 c CA 0.347 56.639 56.329 -0.062 0.000 1.699 481 c CB -1.507 40.965 42.510 -0.062 0.000 1.904 481 c HN 0.844 nan 8.230 nan 0.000 0.603 482 A N 0.888 123.614 122.820 -0.158 0.000 2.604 482 A HA 0.238 4.593 4.320 0.059 0.000 0.248 482 A C 1.169 178.667 177.584 -0.143 0.000 1.466 482 A CA -0.273 51.650 52.037 -0.190 0.000 1.222 482 A CB -1.204 17.749 19.000 -0.078 0.000 0.945 482 A HN 0.753 nan 8.150 nan 0.000 0.600 483 F N -0.114 119.829 119.950 -0.011 0.000 2.449 483 F HA -0.165 4.398 4.527 0.060 0.000 0.299 483 F C 1.397 177.242 175.800 0.076 0.000 1.092 483 F CA 0.767 58.743 58.000 -0.041 0.000 1.446 483 F CB -0.298 38.615 39.000 -0.146 0.000 1.084 483 F HN 0.414 nan 8.300 nan 0.000 0.567 484 D N 0.572 121.030 120.400 0.096 0.000 2.355 484 D HA -0.111 4.565 4.640 0.059 0.000 0.218 484 D C 0.994 177.398 176.300 0.175 0.000 1.004 484 D CA 0.512 54.651 54.000 0.232 0.000 0.880 484 D CB -0.553 40.315 40.800 0.114 0.000 0.911 484 D HN 0.590 nan 8.370 nan 0.000 0.528 485 E N -1.161 119.111 120.200 0.121 0.000 2.538 485 E HA 0.101 4.487 4.350 0.059 0.000 0.207 485 E C 0.593 177.254 176.600 0.102 0.000 1.002 485 E CA -0.439 56.018 56.400 0.094 0.000 0.952 485 E CB 0.115 29.839 29.700 0.040 0.000 1.031 485 E HN 0.093 nan 8.360 nan 0.000 0.476 486 F N 0.747 120.665 119.950 -0.053 0.000 2.118 486 F HA 0.061 4.620 4.527 0.053 0.000 0.293 486 F C 0.519 176.143 175.800 -0.292 0.000 1.102 486 F CA 0.793 58.649 58.000 -0.241 0.000 1.247 486 F CB 0.264 39.016 39.000 -0.414 0.000 1.017 486 F HN -0.187 nan 8.300 nan 0.000 0.475 487 F N 0.318 120.350 119.950 0.136 0.000 2.379 487 F HA 0.211 4.769 4.527 0.052 0.000 0.332 487 F C 1.768 177.587 175.800 0.032 0.000 1.096 487 F CA -0.181 57.846 58.000 0.045 0.000 1.105 487 F CB 0.937 40.052 39.000 0.192 0.000 1.189 487 F HN -0.105 nan 8.300 nan 0.000 0.515 488 S N 0.498 116.316 115.700 0.196 0.000 2.387 488 S HA 0.015 4.520 4.470 0.059 0.000 0.226 488 S C 0.149 174.834 174.600 0.141 0.000 1.026 488 S CA 0.542 58.809 58.200 0.112 0.000 0.972 488 S CB -0.198 63.038 63.200 0.059 0.000 0.814 488 S HN 0.713 nan 8.310 nan 0.000 0.477 489 Q N -0.433 119.468 119.800 0.169 0.000 2.426 489 Q HA 0.661 5.036 4.340 0.059 0.000 0.278 489 Q C -1.713 174.369 176.000 0.136 0.000 1.007 489 Q CA -0.474 55.412 55.803 0.138 0.000 0.850 489 Q CB 2.503 31.290 28.738 0.082 0.000 1.427 489 Q HN 0.261 nan 8.270 nan 0.000 0.391 490 S N 0.117 115.907 115.700 0.152 0.000 2.638 490 S HA 0.560 5.066 4.470 0.059 0.000 0.274 490 S C -1.534 173.161 174.600 0.157 0.000 1.157 490 S CA -0.649 57.647 58.200 0.159 0.000 0.826 490 S CB 1.878 65.261 63.200 0.306 0.000 1.139 490 S HN 0.716 nan 8.310 nan 0.000 0.474 491 c N 2.299 121.002 118.600 0.172 0.000 2.291 491 c HA 0.825 5.431 4.570 0.059 0.000 0.322 491 c C 0.049 174.306 174.090 0.278 0.000 1.205 491 c CA -0.257 56.190 56.329 0.196 0.000 1.495 491 c CB -1.206 41.412 42.510 0.180 0.000 2.127 491 c HN 0.881 nan 8.230 nan 0.000 0.452 492 A N 8.128 131.086 122.820 0.230 0.000 2.802 492 A HA 0.623 4.978 4.320 0.059 0.000 0.344 492 A C -2.699 174.929 177.584 0.074 0.000 1.215 492 A CA -1.153 50.992 52.037 0.180 0.000 0.821 492 A CB 0.073 19.140 19.000 0.112 0.000 1.099 492 A HN 0.721 nan 8.150 nan 0.000 0.479 493 P HA 0.198 nan 4.420 nan 0.000 0.260 493 P C 1.201 178.533 177.300 0.053 0.000 1.172 493 P CA 2.261 65.442 63.100 0.136 0.000 0.760 493 P CB 0.663 32.537 31.700 0.291 0.000 0.773 494 G N 1.453 110.262 108.800 0.016 0.000 2.218 494 G HA2 -0.082 3.914 3.960 0.059 0.000 0.216 494 G HA3 -0.082 3.914 3.960 0.059 0.000 0.216 494 G C 0.373 175.228 174.900 -0.074 0.000 0.994 494 G CA 0.005 45.087 45.100 -0.029 0.000 0.637 494 G HN 0.838 nan 8.290 nan 0.000 0.505 495 A N 0.067 122.840 122.820 -0.078 0.000 2.257 495 A HA 0.597 4.953 4.320 0.059 0.000 0.289 495 A C 0.348 177.935 177.584 0.006 0.000 1.095 495 A CA 0.497 52.504 52.037 -0.051 0.000 0.836 495 A CB 0.328 19.310 19.000 -0.030 0.000 1.111 495 A HN 0.560 nan 8.150 nan 0.000 0.497 496 D N 0.345 120.762 120.400 0.028 0.000 2.520 496 D HA 0.091 4.766 4.640 0.059 0.000 0.243 496 D C -1.590 174.734 176.300 0.040 0.000 1.160 496 D CA -1.162 52.858 54.000 0.033 0.000 0.877 496 D CB 0.706 41.530 40.800 0.040 0.000 1.150 496 D HN 0.075 nan 8.370 nan 0.000 0.494 497 P HA -0.162 nan 4.420 nan 0.000 0.218 497 P C 0.478 177.802 177.300 0.041 0.000 1.146 497 P CA 1.586 64.708 63.100 0.036 0.000 0.813 497 P CB 0.153 31.868 31.700 0.025 0.000 0.778 498 K N -0.837 119.586 120.400 0.038 0.000 2.393 498 K HA 0.104 4.460 4.320 0.059 0.000 0.193 498 K C 1.031 177.659 176.600 0.047 0.000 1.026 498 K CA 0.124 56.434 56.287 0.038 0.000 1.064 498 K CB -0.004 32.514 32.500 0.030 0.000 0.833 498 K HN 0.221 nan 8.250 nan 0.000 0.521 499 S N 1.017 116.752 115.700 0.058 0.000 2.669 499 S HA 0.131 4.636 4.470 0.059 0.000 0.270 499 S C 1.238 175.892 174.600 0.090 0.000 1.225 499 S CA -0.909 57.335 58.200 0.073 0.000 0.991 499 S CB 1.459 64.711 63.200 0.086 0.000 0.987 499 S HN 0.299 nan 8.310 nan 0.000 0.552 500 R N 0.484 121.046 120.500 0.103 0.000 2.193 500 R HA 0.007 4.382 4.340 0.059 0.000 0.229 500 R C 1.575 177.968 176.300 0.155 0.000 1.110 500 R CA 1.162 57.333 56.100 0.119 0.000 0.988 500 R CB -1.027 29.344 30.300 0.118 0.000 0.871 500 R HN 0.690 nan 8.270 nan 0.000 0.458 501 L N 0.353 121.683 121.223 0.179 0.000 2.450 501 L HA -0.098 4.277 4.340 0.059 0.000 0.224 501 L C 1.439 178.407 176.870 0.163 0.000 1.149 501 L CA 0.545 55.512 54.840 0.210 0.000 0.816 501 L CB -0.048 42.155 42.059 0.239 0.000 0.932 501 L HN 0.353 nan 8.230 nan 0.000 0.449 502 c N -1.542 117.133 118.600 0.126 0.000 3.183 502 c HA 0.309 4.914 4.570 0.059 0.000 0.285 502 c C 2.681 176.835 174.090 0.105 0.000 1.313 502 c CA -0.147 56.249 56.329 0.110 0.000 1.711 502 c CB -0.285 42.275 42.510 0.083 0.000 2.135 502 c HN 0.540 nan 8.230 nan 0.000 0.651 503 A N 1.028 123.909 122.820 0.102 0.000 1.986 503 A HA -0.123 4.232 4.320 0.059 0.000 0.220 503 A C 1.862 179.500 177.584 0.089 0.000 1.171 503 A CA 1.571 53.660 52.037 0.085 0.000 0.640 503 A CB -0.418 18.630 19.000 0.079 0.000 0.811 503 A HN 0.641 nan 8.150 nan 0.000 0.451 504 L N -0.765 120.518 121.223 0.101 0.000 2.567 504 L HA 0.047 4.422 4.340 0.059 0.000 0.225 504 L C 0.360 177.349 176.870 0.198 0.000 1.119 504 L CA -0.616 54.283 54.840 0.099 0.000 0.871 504 L CB -0.285 41.790 42.059 0.027 0.000 1.036 504 L HN 0.305 nan 8.230 nan 0.000 0.459 505 c N 0.308 119.030 118.600 0.203 0.000 2.604 505 c HA 0.405 5.010 4.570 0.059 0.000 0.396 505 c C 1.608 175.784 174.090 0.143 0.000 1.282 505 c CA -0.165 56.315 56.329 0.251 0.000 2.292 505 c CB 1.005 43.615 42.510 0.166 0.000 2.633 505 c HN 0.519 nan 8.230 nan 0.000 0.620 506 A N 1.297 124.129 122.820 0.019 0.000 2.419 506 A HA 0.589 4.944 4.320 0.059 0.000 0.233 506 A C 1.060 178.594 177.584 -0.084 0.000 1.217 506 A CA 0.888 52.889 52.037 -0.060 0.000 0.944 506 A CB -0.713 18.177 19.000 -0.183 0.000 1.025 506 A HN 2.071 nan 8.150 nan 0.000 0.524 507 G N 1.002 109.755 108.800 -0.078 0.000 2.697 507 G HA2 -0.134 3.862 3.960 0.059 0.000 0.240 507 G HA3 -0.134 3.862 3.960 0.059 0.000 0.240 507 G C -0.226 174.620 174.900 -0.090 0.000 1.346 507 G CA 0.102 45.163 45.100 -0.064 0.000 0.887 507 G HN 0.950 nan 8.290 nan 0.000 0.569 508 D N -0.608 119.755 120.400 -0.062 0.000 2.425 508 D HA 0.361 5.037 4.640 0.059 0.000 0.274 508 D C 1.480 177.748 176.300 -0.053 0.000 1.242 508 D CA 0.429 54.394 54.000 -0.058 0.000 1.060 508 D CB -0.344 40.432 40.800 -0.039 0.000 1.112 508 D HN 0.700 nan 8.370 nan 0.000 0.561 509 D N -1.870 118.508 120.400 -0.037 0.000 2.263 509 D HA -0.216 4.460 4.640 0.059 0.000 0.208 509 D C 1.435 177.723 176.300 -0.020 0.000 0.971 509 D CA 1.239 55.223 54.000 -0.026 0.000 0.867 509 D CB -0.211 40.582 40.800 -0.012 0.000 0.929 509 D HN 0.380 nan 8.370 nan 0.000 0.492 510 Q N -0.909 118.880 119.800 -0.019 0.000 2.282 510 Q HA 0.200 4.576 4.340 0.059 0.000 0.206 510 Q C 1.091 177.082 176.000 -0.015 0.000 0.878 510 Q CA 0.408 56.203 55.803 -0.014 0.000 0.944 510 Q CB 1.040 29.771 28.738 -0.011 0.000 1.100 510 Q HN 0.530 nan 8.270 nan 0.000 0.509 511 G N 1.059 109.846 108.800 -0.023 0.000 2.157 511 G HA2 -0.241 3.754 3.960 0.059 0.000 0.248 511 G HA3 -0.241 3.754 3.960 0.059 0.000 0.248 511 G C 0.142 175.032 174.900 -0.016 0.000 0.979 511 G CA -0.013 45.075 45.100 -0.020 0.000 0.650 511 G HN 0.213 nan 8.290 nan 0.000 0.529 512 L N -0.303 120.909 121.223 -0.019 0.000 2.439 512 L HA 0.575 4.951 4.340 0.059 0.000 0.259 512 L C 0.931 177.787 176.870 -0.023 0.000 1.129 512 L CA -0.182 54.648 54.840 -0.017 0.000 0.803 512 L CB 0.464 42.513 42.059 -0.017 0.000 1.161 512 L HN 0.052 nan 8.230 nan 0.000 0.462 513 D N -0.002 120.385 120.400 -0.021 0.000 2.870 513 D HA -0.173 4.502 4.640 0.059 0.000 0.228 513 D C 0.208 176.496 176.300 -0.019 0.000 1.147 513 D CA 0.919 54.904 54.000 -0.026 0.000 0.757 513 D CB -0.766 40.012 40.800 -0.038 0.000 1.091 513 D HN 0.503 nan 8.370 nan 0.000 0.429 514 K N -0.167 120.228 120.400 -0.008 0.000 2.453 514 K HA 0.149 4.505 4.320 0.059 0.000 0.280 514 K C 0.880 177.491 176.600 0.019 0.000 1.045 514 K CA 0.680 56.971 56.287 0.006 0.000 1.059 514 K CB 0.153 32.662 32.500 0.015 0.000 0.901 514 K HN 0.462 nan 8.250 nan 0.000 0.475 515 c N 2.569 121.191 118.600 0.036 0.000 4.497 515 c HA -0.175 4.430 4.570 0.059 0.000 0.268 515 c C 0.454 174.565 174.090 0.035 0.000 1.343 515 c CA 0.309 56.672 56.329 0.056 0.000 1.742 515 c CB -2.594 39.950 42.510 0.056 0.000 1.450 515 c HN 0.697 nan 8.230 nan 0.000 0.733 516 V N -0.643 119.272 119.914 0.000 0.000 2.715 516 V HA 0.474 4.629 4.120 0.059 0.000 0.299 516 V C -1.288 174.769 176.094 -0.061 0.000 1.054 516 V CA -0.655 61.623 62.300 -0.037 0.000 1.077 516 V CB 0.605 32.385 31.823 -0.071 0.000 0.972 516 V HN 0.359 nan 8.190 nan 0.000 0.484 517 P HA 0.269 nan 4.420 nan 0.000 0.214 517 P C -0.987 175.957 177.300 -0.593 0.000 1.826 517 P CA 0.117 63.160 63.100 -0.096 0.000 0.977 517 P CB -0.562 31.190 31.700 0.087 0.000 1.930 518 N N -1.717 116.508 118.700 -0.792 0.000 2.972 518 N HA 0.168 4.944 4.740 0.059 0.000 0.262 518 N C 0.523 175.596 175.510 -0.727 0.000 1.478 518 N CA -0.804 51.665 53.050 -0.969 0.000 0.841 518 N CB 0.050 38.284 38.487 -0.422 0.000 1.512 518 N HN -0.200 nan 8.380 nan 0.000 0.548 519 S N -1.198 114.284 115.700 -0.364 0.000 2.603 519 S HA -0.009 4.496 4.470 0.059 0.000 0.229 519 S C 0.793 175.380 174.600 -0.022 0.000 0.972 519 S CA 0.294 58.482 58.200 -0.020 0.000 0.935 519 S CB -0.519 62.740 63.200 0.098 0.000 0.769 519 S HN 0.555 nan 8.310 nan 0.000 0.536 520 K N 0.686 121.037 120.400 -0.081 0.000 2.288 520 K HA 0.040 4.396 4.320 0.059 0.000 0.201 520 K C 0.675 177.244 176.600 -0.051 0.000 1.048 520 K CA 0.683 56.938 56.287 -0.053 0.000 0.956 520 K CB -0.030 32.433 32.500 -0.063 0.000 0.746 520 K HN 0.484 nan 8.250 nan 0.000 0.461 521 E N 2.072 122.245 120.200 -0.045 0.000 2.290 521 E HA -0.025 4.360 4.350 0.059 0.000 0.277 521 E C 0.609 177.180 176.600 -0.049 0.000 1.035 521 E CA 0.174 56.556 56.400 -0.029 0.000 0.873 521 E CB 1.193 30.914 29.700 0.034 0.000 1.029 521 E HN -0.077 nan 8.360 nan 0.000 0.419 522 K N 3.388 123.662 120.400 -0.211 0.000 2.113 522 K HA -0.192 4.164 4.320 0.059 0.000 0.208 522 K C 0.026 176.430 176.600 -0.326 0.000 1.047 522 K CA 1.387 57.443 56.287 -0.386 0.000 0.928 522 K CB -0.059 31.994 32.500 -0.744 0.000 0.716 522 K HN 0.603 nan 8.250 nan 0.000 0.446 523 Y N -0.810 119.494 120.300 0.007 0.000 2.774 523 Y HA 0.155 4.742 4.550 0.062 0.000 0.305 523 Y C -0.628 175.316 175.900 0.074 0.000 1.067 523 Y CA -1.231 56.864 58.100 -0.007 0.000 1.304 523 Y CB -0.521 37.925 38.460 -0.024 0.000 1.209 523 Y HN 0.015 nan 8.280 nan 0.000 0.543 524 Y N 1.005 121.361 120.300 0.093 0.000 2.304 524 Y HA 0.605 5.192 4.550 0.062 0.000 0.328 524 Y C 0.701 176.651 175.900 0.082 0.000 1.123 524 Y CA 0.277 58.427 58.100 0.082 0.000 1.218 524 Y CB 0.599 39.090 38.460 0.051 0.000 1.207 524 Y HN 0.434 nan 8.280 nan 0.000 0.495 525 G N 3.849 112.224 108.800 -0.708 0.000 2.712 525 G HA2 -0.301 3.695 3.960 0.059 0.000 0.683 525 G HA3 -0.301 3.695 3.960 0.059 0.000 0.683 525 G C -0.319 174.461 174.900 -0.200 0.000 1.320 525 G CA -0.216 44.503 45.100 -0.635 0.000 0.847 525 G HN 0.722 nan 8.290 nan 0.000 0.553 526 Y N 0.416 120.676 120.300 -0.066 0.000 2.069 526 Y HA -0.195 4.390 4.550 0.058 0.000 0.278 526 Y C 3.426 179.360 175.900 0.058 0.000 1.175 526 Y CA 2.854 60.951 58.100 -0.005 0.000 1.134 526 Y CB -1.092 37.345 38.460 -0.038 0.000 0.965 526 Y HN 0.647 nan 8.280 nan 0.000 0.498 527 T N -0.870 113.831 114.554 0.245 0.000 2.812 527 T HA -0.090 4.295 4.350 0.059 0.000 0.264 527 T C 2.288 177.075 174.700 0.144 0.000 1.042 527 T CA 1.254 63.517 62.100 0.271 0.000 1.140 527 T CB -0.990 68.065 68.868 0.312 0.000 0.870 527 T HN 0.553 nan 8.240 nan 0.000 0.445 528 G N 1.427 110.283 108.800 0.094 0.000 2.446 528 G HA2 -0.101 3.895 3.960 0.059 0.000 0.217 528 G HA3 -0.101 3.895 3.960 0.059 0.000 0.217 528 G C 1.865 176.817 174.900 0.087 0.000 1.168 528 G CA 0.942 46.090 45.100 0.079 0.000 0.771 528 G HN 0.575 nan 8.290 nan 0.000 0.551 529 A N 0.119 122.985 122.820 0.077 0.000 1.940 529 A HA 0.019 4.375 4.320 0.059 0.000 0.219 529 A C 2.191 179.785 177.584 0.017 0.000 1.176 529 A CA 1.697 53.755 52.037 0.035 0.000 0.631 529 A CB -0.519 18.524 19.000 0.072 0.000 0.814 529 A HN 0.405 nan 8.150 nan 0.000 0.446 530 F N 0.442 120.349 119.950 -0.071 0.000 2.206 530 F HA -0.025 4.532 4.527 0.051 0.000 0.298 530 F C 2.263 177.979 175.800 -0.139 0.000 1.090 530 F CA 1.445 59.398 58.000 -0.077 0.000 1.323 530 F CB -0.273 38.733 39.000 0.012 0.000 1.028 530 F HN 0.249 nan 8.300 nan 0.000 0.492 531 R N -0.415 119.859 120.500 -0.377 0.000 2.120 531 R HA -0.210 4.166 4.340 0.059 0.000 0.234 531 R C 2.501 178.532 176.300 -0.448 0.000 1.123 531 R CA 1.670 57.310 56.100 -0.767 0.000 0.975 531 R CB -1.184 28.377 30.300 -1.232 0.000 0.866 531 R HN 0.511 nan 8.270 nan 0.000 0.446 532 c N 0.150 118.473 118.600 -0.462 0.000 2.435 532 c HA 0.011 4.616 4.570 0.059 0.000 0.279 532 c C 2.345 176.149 174.090 -0.476 0.000 1.321 532 c CA 0.573 56.433 56.329 -0.782 0.000 1.752 532 c CB -0.939 41.089 42.510 -0.803 0.000 1.959 532 c HN 0.689 nan 8.230 nan 0.000 0.500 533 L N 1.660 122.662 121.223 -0.368 0.000 2.168 533 L HA 0.324 4.699 4.340 0.059 0.000 0.203 533 L C 2.666 179.403 176.870 -0.222 0.000 1.078 533 L CA 2.067 56.744 54.840 -0.271 0.000 0.780 533 L CB -0.871 41.056 42.059 -0.220 0.000 0.939 533 L HN 0.239 nan 8.230 nan 0.000 0.451 534 A N -0.510 122.109 122.820 -0.335 0.000 1.986 534 A HA -0.222 4.133 4.320 0.059 0.000 0.220 534 A C 1.987 179.554 177.584 -0.029 0.000 1.171 534 A CA 2.028 53.988 52.037 -0.127 0.000 0.640 534 A CB -0.590 18.360 19.000 -0.084 0.000 0.811 534 A HN 0.663 nan 8.150 nan 0.000 0.451 535 E N -0.728 119.425 120.200 -0.078 0.000 2.463 535 E HA 0.070 4.455 4.350 0.059 0.000 0.193 535 E C -0.591 175.973 176.600 -0.060 0.000 1.041 535 E CA 0.142 56.525 56.400 -0.028 0.000 0.879 535 E CB 0.184 29.883 29.700 -0.001 0.000 0.997 535 E HN 0.462 nan 8.360 nan 0.000 0.478 536 D N -0.256 120.086 120.400 -0.097 0.000 3.041 536 D HA -0.166 4.510 4.640 0.059 0.000 0.220 536 D C 1.125 177.361 176.300 -0.106 0.000 1.157 536 D CA 0.428 54.372 54.000 -0.093 0.000 0.876 536 D CB -1.387 39.377 40.800 -0.060 0.000 1.107 536 D HN 0.140 nan 8.370 nan 0.000 0.422 537 V N -0.292 119.525 119.914 -0.163 0.000 2.307 537 V HA -0.048 4.107 4.120 0.059 0.000 0.245 537 V C 1.826 177.821 176.094 -0.166 0.000 1.045 537 V CA 2.190 64.387 62.300 -0.172 0.000 1.024 537 V CB -0.089 31.555 31.823 -0.299 0.000 0.651 537 V HN 0.381 nan 8.190 nan 0.000 0.449 538 G N -1.435 107.236 108.800 -0.215 0.000 2.489 538 G HA2 0.371 4.366 3.960 0.059 0.000 0.327 538 G HA3 0.371 4.366 3.960 0.059 0.000 0.327 538 G C -0.174 174.629 174.900 -0.162 0.000 1.189 538 G CA -0.203 44.782 45.100 -0.192 0.000 0.962 538 G HN 0.157 nan 8.290 nan 0.000 0.486 539 D N -1.214 119.098 120.400 -0.148 0.000 2.271 539 D HA 0.029 4.704 4.640 0.059 0.000 0.206 539 D C 0.586 176.801 176.300 -0.142 0.000 0.967 539 D CA 0.830 54.762 54.000 -0.112 0.000 0.867 539 D CB 1.172 41.931 40.800 -0.068 0.000 0.960 539 D HN 0.136 nan 8.370 nan 0.000 0.509 540 V N -0.264 119.502 119.914 -0.247 0.000 2.971 540 V HA 0.696 4.851 4.120 0.059 0.000 0.309 540 V C -1.849 173.932 176.094 -0.522 0.000 1.130 540 V CA -0.762 61.321 62.300 -0.361 0.000 0.964 540 V CB 2.135 33.706 31.823 -0.420 0.000 1.029 540 V HN 0.025 nan 8.190 nan 0.000 0.427 541 A N 5.221 127.751 122.820 -0.484 0.000 2.343 541 A HA 0.857 5.213 4.320 0.059 0.000 0.308 541 A C -1.357 175.989 177.584 -0.397 0.000 1.092 541 A CA -0.380 51.435 52.037 -0.370 0.000 0.751 541 A CB 1.048 19.990 19.000 -0.097 0.000 1.203 541 A HN 0.771 nan 8.150 nan 0.000 0.452 542 F N 3.067 122.987 119.950 -0.050 0.000 2.334 542 F HA 0.460 5.020 4.527 0.056 0.000 0.365 542 F C 0.793 176.674 175.800 0.135 0.000 1.124 542 F CA -0.204 57.834 58.000 0.063 0.000 1.166 542 F CB 0.992 40.026 39.000 0.057 0.000 1.355 542 F HN 0.526 nan 8.300 nan 0.000 0.532 543 V N 0.075 120.160 119.914 0.285 0.000 3.528 543 V HA 0.691 4.847 4.120 0.059 0.000 0.301 543 V C -0.565 175.686 176.094 0.262 0.000 1.332 543 V CA -1.275 61.212 62.300 0.312 0.000 1.004 543 V CB 1.748 33.698 31.823 0.211 0.000 1.222 543 V HN 0.463 nan 8.190 nan 0.000 0.478 544 K N -0.532 119.925 120.400 0.094 0.000 2.258 544 K HA 0.504 4.860 4.320 0.059 0.000 0.236 544 K C 0.647 177.212 176.600 -0.058 0.000 1.008 544 K CA -0.116 56.176 56.287 0.009 0.000 0.869 544 K CB 1.363 33.709 32.500 -0.257 0.000 1.171 544 K HN 0.602 nan 8.250 nan 0.000 0.447 545 N N 0.816 119.511 118.700 -0.008 0.000 2.061 545 N HA -0.234 4.542 4.740 0.059 0.000 0.193 545 N C 0.579 176.100 175.510 0.017 0.000 1.030 545 N CA 2.431 55.498 53.050 0.029 0.000 0.856 545 N CB -0.258 38.247 38.487 0.031 0.000 1.023 545 N HN 0.695 nan 8.380 nan 0.000 0.424 546 D N -1.432 118.899 120.400 -0.114 0.000 2.218 546 D HA -0.088 4.588 4.640 0.059 0.000 0.204 546 D C 1.630 177.855 176.300 -0.126 0.000 0.976 546 D CA 1.387 55.313 54.000 -0.122 0.000 0.853 546 D CB -0.399 40.262 40.800 -0.231 0.000 0.939 546 D HN 0.318 nan 8.370 nan 0.000 0.481 547 T N -0.008 114.404 114.554 -0.238 0.000 2.746 547 T HA -0.127 4.258 4.350 0.059 0.000 0.267 547 T C 2.159 176.560 174.700 -0.498 0.000 1.039 547 T CA 0.776 62.698 62.100 -0.297 0.000 1.142 547 T CB -0.321 68.393 68.868 -0.257 0.000 0.866 547 T HN 0.025 nan 8.240 nan 0.000 0.444 548 V N -0.133 119.449 119.914 -0.554 0.000 2.270 548 V HA -0.148 4.007 4.120 0.059 0.000 0.245 548 V C 2.170 177.984 176.094 -0.466 0.000 1.043 548 V CA 1.410 63.235 62.300 -0.793 0.000 1.014 548 V CB -0.891 30.593 31.823 -0.566 0.000 0.645 548 V HN 0.555 nan 8.190 nan 0.000 0.447 549 W N 0.629 121.770 121.300 -0.266 0.000 2.321 549 W HA -0.167 4.519 4.660 0.044 0.000 0.306 549 W C 2.491 178.917 176.519 -0.155 0.000 1.217 549 W CA 1.606 58.852 57.345 -0.164 0.000 1.257 549 W CB -0.558 28.826 29.460 -0.127 0.000 1.145 549 W HN 0.254 nan 8.180 nan 0.000 0.509 550 E N -0.726 119.486 120.200 0.021 0.000 2.347 550 E HA -0.094 4.292 4.350 0.059 0.000 0.196 550 E C 1.152 177.722 176.600 -0.049 0.000 1.008 550 E CA 0.657 57.049 56.400 -0.014 0.000 0.852 550 E CB -0.189 29.491 29.700 -0.033 0.000 0.783 550 E HN 0.289 nan 8.360 nan 0.000 0.505 551 N N 0.399 119.038 118.700 -0.101 0.000 2.200 551 N HA 0.029 4.804 4.740 0.059 0.000 0.224 551 N C -0.420 175.074 175.510 -0.027 0.000 1.179 551 N CA 0.287 53.299 53.050 -0.063 0.000 0.877 551 N CB 1.309 39.863 38.487 0.112 0.000 1.072 551 N HN 0.078 nan 8.380 nan 0.000 0.519 552 T N -2.478 112.043 114.554 -0.055 0.000 2.907 552 T HA 0.382 4.767 4.350 0.059 0.000 0.290 552 T C 0.097 174.776 174.700 -0.036 0.000 1.066 552 T CA -0.515 61.577 62.100 -0.013 0.000 1.012 552 T CB 1.761 70.615 68.868 -0.023 0.000 1.184 552 T HN -0.059 nan 8.240 nan 0.000 0.522 553 N N 0.108 118.798 118.700 -0.017 0.000 2.740 553 N HA -0.128 4.647 4.740 0.059 0.000 0.248 553 N C 1.026 176.525 175.510 -0.018 0.000 1.062 553 N CA 1.825 54.863 53.050 -0.019 0.000 0.704 553 N CB -1.593 36.878 38.487 -0.028 0.000 0.968 553 N HN 1.740 nan 8.380 nan 0.000 0.547 554 G N -1.154 107.628 108.800 -0.030 0.000 2.155 554 G HA2 -0.370 3.625 3.960 0.059 0.000 0.257 554 G HA3 -0.370 3.625 3.960 0.059 0.000 0.257 554 G C 0.733 175.610 174.900 -0.038 0.000 0.983 554 G CA 0.558 45.636 45.100 -0.037 0.000 0.676 554 G HN 0.495 nan 8.290 nan 0.000 0.528 555 E N -0.060 120.118 120.200 -0.037 0.000 2.358 555 E HA 0.020 4.405 4.350 0.059 0.000 0.195 555 E C 2.268 178.836 176.600 -0.054 0.000 1.010 555 E CA 1.096 57.478 56.400 -0.030 0.000 0.856 555 E CB 0.164 29.858 29.700 -0.009 0.000 0.795 555 E HN 0.543 nan 8.360 nan 0.000 0.504 556 S N -0.403 115.239 115.700 -0.097 0.000 2.510 556 S HA -0.070 4.436 4.470 0.059 0.000 0.230 556 S C 1.443 175.966 174.600 -0.129 0.000 1.066 556 S CA 1.837 59.956 58.200 -0.135 0.000 0.941 556 S CB 0.049 63.092 63.200 -0.262 0.000 0.829 556 S HN 0.335 nan 8.310 nan 0.000 0.530 557 T N -0.644 113.829 114.554 -0.136 0.000 8.466 557 T HA -0.238 4.147 4.350 0.059 0.000 0.319 557 T C 0.259 174.883 174.700 -0.128 0.000 2.022 557 T CA 1.389 63.427 62.100 -0.104 0.000 3.147 557 T CB -2.699 66.134 68.868 -0.058 0.000 2.153 557 T HN 1.292 nan 8.240 nan 0.000 1.109 558 A N 2.126 124.821 122.820 -0.209 0.000 2.498 558 A HA 0.468 4.823 4.320 0.059 0.000 0.239 558 A C 1.450 178.871 177.584 -0.272 0.000 1.068 558 A CA 0.377 52.277 52.037 -0.229 0.000 0.766 558 A CB 0.241 19.036 19.000 -0.341 0.000 1.003 558 A HN 0.566 nan 8.150 nan 0.000 0.497 559 D N 2.376 122.727 120.400 -0.081 0.000 2.149 559 D HA -0.250 4.426 4.640 0.059 0.000 0.194 559 D C 1.645 177.959 176.300 0.023 0.000 1.001 559 D CA 2.057 56.056 54.000 -0.002 0.000 0.849 559 D CB -0.500 40.352 40.800 0.087 0.000 0.939 559 D HN 0.948 nan 8.370 nan 0.000 0.449 560 W N 1.176 122.507 121.300 0.051 0.000 2.519 560 W HA 0.368 5.060 4.660 0.054 0.000 0.266 560 W C 1.558 178.113 176.519 0.059 0.000 1.253 560 W CA 0.764 58.141 57.345 0.052 0.000 1.274 560 W CB -0.540 28.958 29.460 0.063 0.000 1.114 560 W HN 0.024 nan 8.180 nan 0.000 0.596 561 A N 0.659 123.080 122.820 -0.665 0.000 2.167 561 A HA 0.084 4.440 4.320 0.059 0.000 0.208 561 A C 1.988 179.408 177.584 -0.274 0.000 1.198 561 A CA 0.220 51.898 52.037 -0.598 0.000 0.863 561 A CB -0.321 17.946 19.000 -1.222 0.000 0.904 561 A HN 0.072 nan 8.150 nan 0.000 0.484 562 K N 0.342 120.604 120.400 -0.230 0.000 2.091 562 K HA -0.261 4.095 4.320 0.059 0.000 0.225 562 K C 0.537 177.101 176.600 -0.061 0.000 1.028 562 K CA 2.119 58.338 56.287 -0.114 0.000 0.965 562 K CB -0.225 32.233 32.500 -0.071 0.000 0.786 562 K HN 0.428 nan 8.250 nan 0.000 0.459 563 N N 0.496 119.177 118.700 -0.031 0.000 2.251 563 N HA 0.105 4.880 4.740 0.059 0.000 0.217 563 N C -0.475 175.050 175.510 0.025 0.000 1.124 563 N CA 0.125 53.173 53.050 -0.003 0.000 0.843 563 N CB 0.314 38.803 38.487 0.005 0.000 1.024 563 N HN 0.121 nan 8.380 nan 0.000 0.501 564 L N 0.915 122.167 121.223 0.049 0.000 2.349 564 L HA 0.275 4.651 4.340 0.059 0.000 0.275 564 L C 0.667 177.613 176.870 0.127 0.000 1.115 564 L CA -0.114 54.815 54.840 0.148 0.000 0.820 564 L CB 0.829 43.049 42.059 0.269 0.000 1.135 564 L HN -0.262 nan 8.230 nan 0.000 0.445 565 K N 3.081 123.562 120.400 0.135 0.000 2.270 565 K HA 0.341 4.697 4.320 0.059 0.000 0.255 565 K C 0.663 177.350 176.600 0.144 0.000 0.936 565 K CA -0.559 55.772 56.287 0.073 0.000 0.809 565 K CB 1.877 34.380 32.500 0.005 0.000 1.131 565 K HN 0.489 nan 8.250 nan 0.000 0.427 566 R N 1.141 121.673 120.500 0.055 0.000 2.103 566 R HA -0.138 4.237 4.340 0.059 0.000 0.242 566 R C 1.290 177.620 176.300 0.050 0.000 1.142 566 R CA 1.172 57.292 56.100 0.033 0.000 0.960 566 R CB 0.077 30.204 30.300 -0.288 0.000 0.858 566 R HN 0.570 nan 8.270 nan 0.000 0.439 567 E N 0.986 121.175 120.200 -0.019 0.000 2.273 567 E HA -0.188 4.197 4.350 0.059 0.000 0.198 567 E C 0.742 177.305 176.600 -0.062 0.000 1.002 567 E CA 1.187 57.568 56.400 -0.031 0.000 0.828 567 E CB -0.163 29.515 29.700 -0.037 0.000 0.747 567 E HN 0.257 nan 8.360 nan 0.000 0.491 568 D N -1.078 119.245 120.400 -0.129 0.000 2.349 568 D HA 0.014 4.689 4.640 0.059 0.000 0.224 568 D C -0.288 175.657 176.300 -0.593 0.000 1.029 568 D CA 0.227 54.016 54.000 -0.352 0.000 0.879 568 D CB -0.065 40.455 40.800 -0.466 0.000 0.906 568 D HN 0.037 nan 8.370 nan 0.000 0.528 569 F N 0.193 120.141 119.950 -0.004 0.000 2.538 569 F HA 0.497 5.049 4.527 0.042 0.000 0.325 569 F C 0.731 176.538 175.800 0.012 0.000 1.066 569 F CA -0.889 57.124 58.000 0.022 0.000 0.946 569 F CB 1.532 40.575 39.000 0.073 0.000 1.199 569 F HN -0.514 nan 8.300 nan 0.000 0.473 570 R N 1.866 122.496 120.500 0.217 0.000 2.744 570 R HA 0.562 4.937 4.340 0.059 0.000 0.279 570 R C -1.355 175.035 176.300 0.151 0.000 0.977 570 R CA -0.930 55.255 56.100 0.141 0.000 0.906 570 R CB 2.266 32.618 30.300 0.086 0.000 1.197 570 R HN 0.621 nan 8.270 nan 0.000 0.463 571 L N 3.299 124.598 121.223 0.127 0.000 2.350 571 L HA 0.468 4.844 4.340 0.059 0.000 0.275 571 L C 0.213 177.159 176.870 0.127 0.000 1.099 571 L CA -0.644 54.272 54.840 0.127 0.000 0.808 571 L CB 0.603 42.734 42.059 0.119 0.000 1.149 571 L HN 0.261 nan 8.230 nan 0.000 0.442 572 L N 2.574 123.893 121.223 0.161 0.000 2.265 572 L HA 0.373 4.748 4.340 0.059 0.000 0.288 572 L C -0.328 176.634 176.870 0.153 0.000 1.058 572 L CA -0.487 54.474 54.840 0.202 0.000 0.809 572 L CB 1.155 43.416 42.059 0.338 0.000 1.179 572 L HN 0.704 nan 8.230 nan 0.000 0.429 573 c N 2.808 121.458 118.600 0.083 0.000 2.335 573 c HA 0.320 4.926 4.570 0.059 0.000 0.363 573 c C 1.914 175.933 174.090 -0.118 0.000 1.198 573 c CA -0.813 55.493 56.329 -0.039 0.000 2.279 573 c CB 1.195 43.678 42.510 -0.044 0.000 2.334 573 c HN 0.806 nan 8.230 nan 0.000 0.559 574 L N 1.240 122.290 121.223 -0.288 0.000 2.376 574 L HA -0.056 4.319 4.340 0.059 0.000 0.219 574 L C 1.743 178.508 176.870 -0.176 0.000 1.133 574 L CA 1.114 55.697 54.840 -0.429 0.000 0.816 574 L CB -0.529 41.234 42.059 -0.492 0.000 0.933 574 L HN 0.817 nan 8.230 nan 0.000 0.449 575 D N -0.239 120.106 120.400 -0.092 0.000 2.324 575 D HA 0.018 4.694 4.640 0.059 0.000 0.235 575 D C 1.439 177.758 176.300 0.032 0.000 1.095 575 D CA 0.672 54.656 54.000 -0.027 0.000 0.871 575 D CB -0.001 40.779 40.800 -0.032 0.000 0.906 575 D HN 0.227 nan 8.370 nan 0.000 0.522 576 G N -1.101 107.749 108.800 0.084 0.000 2.179 576 G HA2 -0.278 3.717 3.960 0.059 0.000 0.260 576 G HA3 -0.278 3.717 3.960 0.059 0.000 0.260 576 G C 0.538 175.499 174.900 0.102 0.000 0.977 576 G CA 0.523 45.701 45.100 0.130 0.000 0.641 576 G HN 0.518 nan 8.290 nan 0.000 0.533 577 T N -0.044 114.554 114.554 0.073 0.000 2.849 577 T HA 0.716 5.102 4.350 0.059 0.000 0.276 577 T C 0.474 175.219 174.700 0.075 0.000 0.971 577 T CA -0.130 62.006 62.100 0.059 0.000 0.949 577 T CB 0.976 69.864 68.868 0.032 0.000 1.093 577 T HN 0.398 nan 8.240 nan 0.000 0.545 578 R N 0.489 121.026 120.500 0.063 0.000 2.621 578 R HA 0.599 4.975 4.340 0.059 0.000 0.284 578 R C -0.963 175.372 176.300 0.057 0.000 0.998 578 R CA -0.793 55.349 56.100 0.069 0.000 0.895 578 R CB 1.872 32.210 30.300 0.064 0.000 1.195 578 R HN 0.443 nan 8.270 nan 0.000 0.450 579 K N 2.078 122.517 120.400 0.065 0.000 2.508 579 K HA 0.419 4.774 4.320 0.059 0.000 0.260 579 K C -2.787 173.856 176.600 0.072 0.000 0.949 579 K CA -2.190 54.133 56.287 0.060 0.000 0.834 579 K CB 2.538 35.072 32.500 0.056 0.000 1.365 579 K HN 0.252 nan 8.250 nan 0.000 0.437 580 P HA -0.109 nan 4.420 nan 0.000 0.267 580 P C 0.950 178.308 177.300 0.097 0.000 1.201 580 P CA -0.201 62.941 63.100 0.070 0.000 0.775 580 P CB 0.451 32.188 31.700 0.062 0.000 0.854 581 V N 0.129 120.089 119.914 0.077 0.000 3.026 581 V HA -0.177 3.978 4.120 0.059 0.000 0.265 581 V C 1.491 177.756 176.094 0.286 0.000 1.121 581 V CA 2.246 64.609 62.300 0.105 0.000 1.142 581 V CB -2.096 29.681 31.823 -0.076 0.000 0.730 581 V HN 0.658 nan 8.190 nan 0.000 0.503 582 T N -2.552 112.162 114.554 0.266 0.000 3.085 582 T HA 0.042 4.428 4.350 0.059 0.000 0.263 582 T C 1.171 176.004 174.700 0.221 0.000 1.127 582 T CA 1.180 63.502 62.100 0.371 0.000 1.103 582 T CB -0.249 68.779 68.868 0.268 0.000 0.921 582 T HN 0.515 nan 8.240 nan 0.000 0.510 583 E N 0.275 120.576 120.200 0.168 0.000 2.496 583 E HA 0.617 5.003 4.350 0.059 0.000 0.202 583 E C 1.609 178.284 176.600 0.124 0.000 1.021 583 E CA -0.004 56.465 56.400 0.116 0.000 1.015 583 E CB -0.158 29.592 29.700 0.084 0.000 1.102 583 E HN 0.523 nan 8.360 nan 0.000 0.452 584 A N 0.126 123.041 122.820 0.158 0.000 2.019 584 A HA -0.234 4.122 4.320 0.059 0.000 0.219 584 A C 2.031 179.758 177.584 0.238 0.000 1.164 584 A CA 1.305 53.448 52.037 0.176 0.000 0.644 584 A CB -0.156 18.942 19.000 0.165 0.000 0.805 584 A HN 0.244 nan 8.150 nan 0.000 0.449 585 Q N 0.449 120.345 119.800 0.160 0.000 2.364 585 Q HA -0.069 4.307 4.340 0.059 0.000 0.207 585 Q C 1.619 177.762 176.000 0.239 0.000 0.970 585 Q CA 1.643 57.556 55.803 0.183 0.000 0.888 585 Q CB -0.198 28.577 28.738 0.063 0.000 0.951 585 Q HN 0.709 nan 8.270 nan 0.000 0.469 586 S N -2.933 112.836 115.700 0.115 0.000 2.650 586 S HA 0.228 4.733 4.470 0.059 0.000 0.240 586 S C 0.095 174.632 174.600 -0.105 0.000 1.007 586 S CA -0.276 57.917 58.200 -0.012 0.000 0.984 586 S CB 0.233 63.433 63.200 0.001 0.000 0.910 586 S HN 0.266 nan 8.310 nan 0.000 0.509 587 c N 4.134 122.688 118.600 -0.076 0.000 3.392 587 c HA 0.513 5.119 4.570 0.059 0.000 0.217 587 c C -0.691 173.391 174.090 -0.013 0.000 1.222 587 c CA -0.406 55.873 56.329 -0.083 0.000 1.200 587 c CB -1.041 41.474 42.510 0.010 0.000 1.818 587 c HN 0.752 nan 8.230 nan 0.000 0.586 588 H N 1.271 120.331 119.070 -0.017 0.000 2.865 588 H HA 0.438 5.033 4.556 0.066 0.000 0.372 588 H C 0.126 175.418 175.328 -0.061 0.000 1.173 588 H CA -0.899 55.141 56.048 -0.013 0.000 1.147 588 H CB 0.910 30.668 29.762 -0.008 0.000 1.805 588 H HN 0.293 nan 8.280 nan 0.000 0.553 589 L N 0.360 121.640 121.223 0.094 0.000 2.240 589 L HA 0.313 4.689 4.340 0.059 0.000 0.211 589 L C 0.910 177.805 176.870 0.042 0.000 1.106 589 L CA 1.131 55.958 54.840 -0.022 0.000 0.793 589 L CB -0.137 41.921 42.059 -0.002 0.000 0.927 589 L HN 0.780 nan 8.230 nan 0.000 0.446 590 A N -0.746 122.154 122.820 0.134 0.000 2.569 590 A HA 0.447 4.803 4.320 0.059 0.000 0.292 590 A C -1.468 176.071 177.584 -0.075 0.000 1.032 590 A CA -0.459 51.612 52.037 0.057 0.000 0.669 590 A CB 1.072 20.058 19.000 -0.022 0.000 1.290 590 A HN -0.219 nan 8.150 nan 0.000 0.422 591 V N 1.172 120.991 119.914 -0.158 0.000 2.407 591 V HA 0.751 4.907 4.120 0.059 0.000 0.278 591 V C 0.402 176.275 176.094 -0.368 0.000 1.037 591 V CA 0.390 62.520 62.300 -0.284 0.000 0.900 591 V CB 0.685 32.352 31.823 -0.260 0.000 0.983 591 V HN 2.128 nan 8.190 nan 0.000 0.459 592 A N 8.836 131.309 122.820 -0.578 0.000 2.312 592 A HA 0.904 5.260 4.320 0.059 0.000 0.326 592 A C -2.632 174.530 177.584 -0.703 0.000 1.172 592 A CA -1.956 49.613 52.037 -0.780 0.000 0.821 592 A CB 1.102 19.453 19.000 -1.082 0.000 1.166 592 A HN 0.785 nan 8.150 nan 0.000 0.493 593 P HA 0.074 nan 4.420 nan 0.000 0.276 593 P C -0.642 176.651 177.300 -0.012 0.000 1.235 593 P CA -0.401 62.530 63.100 -0.281 0.000 0.772 593 P CB 0.444 31.980 31.700 -0.273 0.000 0.871 594 N N 1.981 120.759 118.700 0.131 0.000 2.292 594 N HA -0.071 4.704 4.740 0.059 0.000 0.242 594 N C 0.571 176.426 175.510 0.574 0.000 1.243 594 N CA 0.488 53.774 53.050 0.393 0.000 0.851 594 N CB -0.314 38.344 38.487 0.285 0.000 1.093 594 N HN 0.495 nan 8.380 nan 0.000 0.450 595 H N -0.137 119.178 119.070 0.408 0.000 3.016 595 H HA 0.247 4.838 4.556 0.059 0.000 0.345 595 H C 0.038 175.541 175.328 0.291 0.000 1.066 595 H CA -0.146 56.105 56.048 0.339 0.000 1.390 595 H CB 0.537 30.474 29.762 0.292 0.000 1.344 595 H HN 0.566 nan 8.280 nan 0.000 0.605 596 A N 2.693 125.710 122.820 0.328 0.000 2.556 596 A HA 0.419 4.774 4.320 0.059 0.000 0.294 596 A C -0.747 176.933 177.584 0.160 0.000 1.091 596 A CA -0.748 51.398 52.037 0.182 0.000 0.704 596 A CB 1.284 20.218 19.000 -0.109 0.000 1.300 596 A HN 0.452 nan 8.150 nan 0.000 0.406 597 V N 1.739 121.767 119.914 0.190 0.000 2.508 597 V HA 0.394 4.549 4.120 0.059 0.000 0.281 597 V C 0.402 176.517 176.094 0.035 0.000 1.041 597 V CA 0.055 62.457 62.300 0.170 0.000 1.016 597 V CB 0.687 32.717 31.823 0.344 0.000 0.984 597 V HN 1.000 nan 8.190 nan 0.000 0.478 598 V N 2.794 122.682 119.914 -0.043 0.000 2.667 598 V HA 1.031 5.186 4.120 0.059 0.000 0.308 598 V C -0.122 175.914 176.094 -0.096 0.000 1.048 598 V CA -0.265 62.001 62.300 -0.058 0.000 0.928 598 V CB 1.764 33.554 31.823 -0.054 0.000 1.004 598 V HN 0.968 nan 8.190 nan 0.000 0.444 599 S N 3.017 118.682 115.700 -0.058 0.000 2.685 599 S HA 0.654 5.159 4.470 0.059 0.000 0.282 599 S C -0.528 174.052 174.600 -0.034 0.000 1.159 599 S CA -1.172 56.991 58.200 -0.061 0.000 0.833 599 S CB 1.772 64.957 63.200 -0.026 0.000 1.151 599 S HN 0.934 nan 8.310 nan 0.000 0.485 600 R N 0.975 121.457 120.500 -0.030 0.000 2.537 600 R HA 0.223 4.599 4.340 0.059 0.000 0.280 600 R C 1.585 177.890 176.300 0.008 0.000 1.058 600 R CA 0.567 56.658 56.100 -0.014 0.000 1.057 600 R CB 0.517 30.806 30.300 -0.018 0.000 0.973 600 R HN 0.896 nan 8.270 nan 0.000 0.438 601 S N 1.746 117.456 115.700 0.016 0.000 2.419 601 S HA -0.177 4.328 4.470 0.059 0.000 0.233 601 S C 1.180 175.800 174.600 0.033 0.000 1.016 601 S CA 1.404 59.621 58.200 0.030 0.000 0.974 601 S CB -0.164 63.056 63.200 0.034 0.000 0.786 601 S HN 0.820 nan 8.310 nan 0.000 0.492 602 D N 0.674 121.089 120.400 0.025 0.000 2.392 602 D HA -0.098 4.577 4.640 0.059 0.000 0.228 602 D C 1.483 177.806 176.300 0.039 0.000 1.003 602 D CA 0.402 54.418 54.000 0.027 0.000 0.917 602 D CB -0.118 40.691 40.800 0.015 0.000 0.890 602 D HN 0.278 nan 8.370 nan 0.000 0.532 603 R N -0.377 120.153 120.500 0.050 0.000 2.487 603 R HA 0.333 4.709 4.340 0.059 0.000 0.272 603 R C 1.895 178.264 176.300 0.114 0.000 0.928 603 R CA 0.566 56.718 56.100 0.086 0.000 1.077 603 R CB 0.071 30.412 30.300 0.070 0.000 1.265 603 R HN 0.188 nan 8.270 nan 0.000 0.537 604 A N 1.254 124.123 122.820 0.082 0.000 1.902 604 A HA -0.078 4.277 4.320 0.059 0.000 0.217 604 A C 2.237 179.881 177.584 0.098 0.000 1.181 604 A CA 1.892 53.976 52.037 0.079 0.000 0.623 604 A CB -0.379 18.657 19.000 0.061 0.000 0.818 604 A HN 0.249 nan 8.150 nan 0.000 0.443 605 A N -1.332 121.551 122.820 0.106 0.000 1.902 605 A HA -0.213 4.142 4.320 0.059 0.000 0.217 605 A C 2.150 179.822 177.584 0.147 0.000 1.181 605 A CA 1.747 53.851 52.037 0.112 0.000 0.623 605 A CB -0.912 18.149 19.000 0.102 0.000 0.818 605 A HN 0.792 nan 8.150 nan 0.000 0.443 606 H N -0.457 118.655 119.070 0.069 0.000 2.333 606 H HA -0.062 4.529 4.556 0.059 0.000 0.302 606 H C 2.024 177.415 175.328 0.105 0.000 1.075 606 H CA 1.796 57.892 56.048 0.079 0.000 1.348 606 H CB 0.055 29.858 29.762 0.069 0.000 1.393 606 H HN 0.211 nan 8.280 nan 0.000 0.509 607 V N 1.442 121.364 119.914 0.014 0.000 2.453 607 V HA -0.250 3.906 4.120 0.059 0.000 0.252 607 V C 2.465 178.608 176.094 0.082 0.000 1.068 607 V CA 2.258 64.571 62.300 0.022 0.000 1.070 607 V CB -0.583 31.299 31.823 0.099 0.000 0.664 607 V HN 0.492 nan 8.190 nan 0.000 0.461 608 E N -0.193 120.060 120.200 0.089 0.000 2.072 608 E HA -0.281 4.105 4.350 0.059 0.000 0.191 608 E C 2.304 178.964 176.600 0.099 0.000 0.985 608 E CA 1.417 57.883 56.400 0.112 0.000 0.801 608 E CB -0.085 29.674 29.700 0.100 0.000 0.750 608 E HN 0.739 nan 8.360 nan 0.000 0.452 609 Q N 0.377 120.217 119.800 0.066 0.000 1.993 609 Q HA -0.167 4.209 4.340 0.059 0.000 0.202 609 Q C 2.217 178.266 176.000 0.082 0.000 0.984 609 Q CA 2.162 58.006 55.803 0.068 0.000 0.837 609 Q CB -0.098 28.677 28.738 0.061 0.000 0.902 609 Q HN 0.219 nan 8.270 nan 0.000 0.423 610 V N 1.023 120.950 119.914 0.022 0.000 2.282 610 V HA -0.290 3.866 4.120 0.059 0.000 0.249 610 V C 2.442 178.648 176.094 0.187 0.000 1.057 610 V CA 1.578 63.927 62.300 0.081 0.000 1.032 610 V CB -0.660 31.144 31.823 -0.032 0.000 0.645 610 V HN 0.376 nan 8.190 nan 0.000 0.447 611 L N -0.896 120.446 121.223 0.199 0.000 2.056 611 L HA -0.097 4.279 4.340 0.059 0.000 0.207 611 L C 2.226 179.204 176.870 0.180 0.000 1.078 611 L CA 1.674 56.664 54.840 0.250 0.000 0.749 611 L CB -0.877 41.366 42.059 0.307 0.000 0.901 611 L HN 0.241 nan 8.230 nan 0.000 0.433 612 L N -1.547 119.769 121.223 0.156 0.000 2.127 612 L HA -0.271 4.105 4.340 0.059 0.000 0.211 612 L C 2.540 179.485 176.870 0.125 0.000 1.089 612 L CA 1.366 56.279 54.840 0.122 0.000 0.757 612 L CB -0.566 41.560 42.059 0.111 0.000 0.899 612 L HN 0.414 nan 8.230 nan 0.000 0.434 613 H N -0.889 118.218 119.070 0.061 0.000 2.415 613 H HA -0.073 4.519 4.556 0.059 0.000 0.297 613 H C 2.308 177.663 175.328 0.044 0.000 1.048 613 H CA 0.954 57.025 56.048 0.039 0.000 1.365 613 H CB 0.251 30.037 29.762 0.040 0.000 1.421 613 H HN 0.120 nan 8.280 nan 0.000 0.533 614 Q N 0.466 120.276 119.800 0.017 0.000 2.135 614 Q HA -0.204 4.172 4.340 0.059 0.000 0.204 614 Q C 2.288 178.275 176.000 -0.022 0.000 0.981 614 Q CA 1.982 57.844 55.803 0.098 0.000 0.856 614 Q CB -0.281 28.709 28.738 0.421 0.000 0.902 614 Q HN 0.865 nan 8.270 nan 0.000 0.425 615 Q N -0.836 118.929 119.800 -0.057 0.000 2.245 615 Q HA 0.094 4.470 4.340 0.059 0.000 0.201 615 Q C 1.852 177.767 176.000 -0.142 0.000 0.955 615 Q CA 1.025 56.751 55.803 -0.129 0.000 0.870 615 Q CB -0.184 28.535 28.738 -0.033 0.000 0.945 615 Q HN 0.198 nan 8.270 nan 0.000 0.461 616 A N 1.525 124.258 122.820 -0.145 0.000 1.972 616 A HA -0.079 4.277 4.320 0.059 0.000 0.219 616 A C 2.080 179.496 177.584 -0.280 0.000 1.169 616 A CA 1.118 53.059 52.037 -0.160 0.000 0.635 616 A CB -0.489 18.451 19.000 -0.101 0.000 0.810 616 A HN 0.436 nan 8.150 nan 0.000 0.446 617 L N -2.970 117.967 121.223 -0.477 0.000 2.127 617 L HA 0.056 4.432 4.340 0.059 0.000 0.203 617 L C 1.293 177.685 176.870 -0.796 0.000 1.080 617 L CA 1.041 55.413 54.840 -0.779 0.000 0.768 617 L CB -0.166 41.109 42.059 -1.306 0.000 0.924 617 L HN 0.442 nan 8.230 nan 0.000 0.444 618 F N -1.077 118.747 119.950 -0.210 0.000 2.781 618 F HA 0.346 4.908 4.527 0.059 0.000 0.322 618 F C 1.365 176.873 175.800 -0.487 0.000 1.108 618 F CA -0.594 57.230 58.000 -0.294 0.000 1.179 618 F CB -0.447 38.390 39.000 -0.273 0.000 1.072 618 F HN -0.151 nan 8.300 nan 0.000 0.545 619 G N 0.353 108.984 108.800 -0.281 0.000 2.489 619 G HA2 0.052 4.048 3.960 0.059 0.000 0.271 619 G HA3 0.052 4.048 3.960 0.059 0.000 0.271 619 G C 1.167 176.007 174.900 -0.100 0.000 1.427 619 G CA -0.251 44.674 45.100 -0.291 0.000 1.057 619 G HN 0.140 nan 8.290 nan 0.000 0.532 620 K N -0.645 119.805 120.400 0.084 0.000 2.103 620 K HA -0.076 4.280 4.320 0.059 0.000 0.207 620 K C 1.336 177.929 176.600 -0.012 0.000 1.048 620 K CA 1.596 57.915 56.287 0.053 0.000 0.930 620 K CB -0.186 32.351 32.500 0.062 0.000 0.716 620 K HN 0.496 nan 8.250 nan 0.000 0.444 621 N N -0.057 118.629 118.700 -0.023 0.000 2.338 621 N HA 0.120 4.895 4.740 0.059 0.000 0.251 621 N C -0.387 175.087 175.510 -0.061 0.000 1.199 621 N CA -0.545 52.483 53.050 -0.038 0.000 0.879 621 N CB 1.254 39.724 38.487 -0.028 0.000 1.159 621 N HN 0.127 nan 8.380 nan 0.000 0.514 622 G N 0.531 109.277 108.800 -0.089 0.000 2.594 622 G HA2 -0.039 3.957 3.960 0.059 0.000 0.243 622 G HA3 -0.039 3.957 3.960 0.059 0.000 0.243 622 G C 0.912 175.732 174.900 -0.132 0.000 1.229 622 G CA -0.192 44.824 45.100 -0.139 0.000 0.843 622 G HN 0.051 nan 8.290 nan 0.000 0.578 623 K N 0.291 120.592 120.400 -0.166 0.000 2.127 623 K HA -0.109 4.246 4.320 0.059 0.000 0.208 623 K C 1.385 177.920 176.600 -0.109 0.000 1.047 623 K CA 1.768 57.975 56.287 -0.133 0.000 0.927 623 K CB 0.121 32.526 32.500 -0.158 0.000 0.716 623 K HN 0.458 nan 8.250 nan 0.000 0.450 624 N N -1.314 117.299 118.700 -0.144 0.000 2.299 624 N HA 0.032 4.808 4.740 0.059 0.000 0.246 624 N C 0.521 176.083 175.510 0.086 0.000 1.254 624 N CA 0.045 53.083 53.050 -0.020 0.000 0.879 624 N CB 0.204 38.696 38.487 0.009 0.000 1.214 624 N HN 0.171 nan 8.380 nan 0.000 0.510 625 c N 1.778 120.386 118.600 0.013 0.000 3.244 625 c HA 0.166 4.771 4.570 0.059 0.000 0.291 625 c C -0.505 173.578 174.090 -0.013 0.000 1.295 625 c CA 0.868 57.199 56.329 0.003 0.000 1.739 625 c CB -0.882 41.580 42.510 -0.080 0.000 2.165 625 c HN 0.150 nan 8.230 nan 0.000 0.497 626 P HA -0.075 nan 4.420 nan 0.000 0.216 626 P C 0.928 178.228 177.300 0.000 0.000 1.150 626 P CA 1.887 64.971 63.100 -0.026 0.000 0.837 626 P CB -0.312 31.375 31.700 -0.023 0.000 0.786 627 D N -0.217 120.194 120.400 0.018 0.000 2.077 627 D HA -0.109 4.566 4.640 0.059 0.000 0.196 627 D C 1.720 178.059 176.300 0.065 0.000 0.986 627 D CA 1.272 55.293 54.000 0.034 0.000 0.829 627 D CB -0.139 40.679 40.800 0.029 0.000 0.983 627 D HN 0.294 nan 8.370 nan 0.000 0.453 628 K N -1.010 119.456 120.400 0.110 0.000 2.216 628 K HA 0.155 4.511 4.320 0.059 0.000 0.207 628 K C 0.188 176.931 176.600 0.238 0.000 1.041 628 K CA 0.033 56.419 56.287 0.165 0.000 0.966 628 K CB 1.073 33.691 32.500 0.197 0.000 0.955 628 K HN 0.031 nan 8.250 nan 0.000 0.468 629 F N 0.446 120.442 119.950 0.076 0.000 2.622 629 F HA 0.280 4.843 4.527 0.060 0.000 0.318 629 F C -1.858 173.914 175.800 -0.047 0.000 1.135 629 F CA -1.139 56.831 58.000 -0.050 0.000 1.015 629 F CB 1.272 40.134 39.000 -0.230 0.000 1.275 629 F HN -0.095 nan 8.300 nan 0.000 0.457 630 c N 7.425 125.441 118.600 -0.974 0.000 2.281 630 c HA 0.367 4.973 4.570 0.059 0.000 0.323 630 c C 1.741 174.991 174.090 -1.400 0.000 1.270 630 c CA -0.657 55.146 56.329 -0.877 0.000 1.559 630 c CB 0.290 42.531 42.510 -0.448 0.000 2.239 630 c HN 1.054 nan 8.230 nan 0.000 0.488 631 L N 1.491 121.939 121.223 -1.291 0.000 2.081 631 L HA -0.128 4.247 4.340 0.059 0.000 0.212 631 L C 1.202 177.598 176.870 -0.790 0.000 1.080 631 L CA 1.936 56.044 54.840 -1.219 0.000 0.754 631 L CB -0.143 40.971 42.059 -1.576 0.000 0.893 631 L HN 0.678 nan 8.230 nan 0.000 0.433 632 F N -0.592 119.114 119.950 -0.406 0.000 2.660 632 F HA 0.243 4.807 4.527 0.061 0.000 0.297 632 F C 0.493 176.192 175.800 -0.168 0.000 1.132 632 F CA -0.340 57.517 58.000 -0.240 0.000 1.372 632 F CB -0.369 38.491 39.000 -0.234 0.000 1.003 632 F HN -0.182 nan 8.300 nan 0.000 0.524 633 K N 0.006 120.341 120.400 -0.109 0.000 2.340 633 K HA 0.689 5.045 4.320 0.059 0.000 0.244 633 K C 0.268 176.838 176.600 -0.049 0.000 0.973 633 K CA -0.508 55.738 56.287 -0.068 0.000 0.828 633 K CB 1.898 34.331 32.500 -0.111 0.000 1.226 633 K HN -0.097 nan 8.250 nan 0.000 0.437 634 S N 0.229 115.933 115.700 0.007 0.000 3.595 634 S HA 0.013 4.519 4.470 0.059 0.000 0.122 634 S C -1.036 173.600 174.600 0.059 0.000 0.849 634 S CA -0.235 57.989 58.200 0.040 0.000 0.827 634 S CB -1.173 62.073 63.200 0.076 0.000 1.236 634 S HN 0.741 nan 8.310 nan 0.000 0.681 635 E N -0.176 120.048 120.200 0.040 0.000 2.183 635 E HA -0.300 4.085 4.350 0.059 0.000 0.196 635 E C 0.305 176.951 176.600 0.077 0.000 1.364 635 E CA 0.871 57.300 56.400 0.048 0.000 0.700 635 E CB -2.751 26.977 29.700 0.047 0.000 1.106 635 E HN 1.042 nan 8.360 nan 0.000 0.347 636 T N -0.954 113.646 114.554 0.078 0.000 5.888 636 T HA -0.244 4.141 4.350 0.059 0.000 0.275 636 T C 0.634 175.430 174.700 0.159 0.000 2.123 636 T CA 1.979 64.143 62.100 0.106 0.000 3.523 636 T CB -0.710 68.216 68.868 0.096 0.000 1.240 636 T HN 0.589 nan 8.240 nan 0.000 1.133 637 K N 0.660 121.150 120.400 0.150 0.000 2.374 637 K HA 0.313 4.668 4.320 0.059 0.000 0.196 637 K C 0.704 177.414 176.600 0.182 0.000 1.023 637 K CA 0.381 56.772 56.287 0.174 0.000 1.103 637 K CB 0.125 32.717 32.500 0.154 0.000 0.848 637 K HN 0.626 nan 8.250 nan 0.000 0.528 638 N N 1.648 120.452 118.700 0.172 0.000 2.686 638 N HA -0.203 4.573 4.740 0.059 0.000 0.261 638 N C -1.253 174.382 175.510 0.208 0.000 1.001 638 N CA 0.042 53.208 53.050 0.194 0.000 0.764 638 N CB -1.035 37.584 38.487 0.219 0.000 0.898 638 N HN 0.182 nan 8.380 nan 0.000 0.544 639 L N 1.105 122.439 121.223 0.186 0.000 2.276 639 L HA 0.331 4.707 4.340 0.059 0.000 0.286 639 L C 1.602 178.574 176.870 0.170 0.000 1.061 639 L CA -0.637 54.306 54.840 0.173 0.000 0.807 639 L CB 0.869 43.018 42.059 0.149 0.000 1.177 639 L HN 0.355 nan 8.230 nan 0.000 0.429 640 L N 1.331 122.628 121.223 0.122 0.000 3.888 640 L HA -0.348 4.027 4.340 0.059 0.000 0.362 640 L C -0.240 176.418 176.870 -0.353 0.000 0.963 640 L CA 1.630 56.446 54.840 -0.040 0.000 2.926 640 L CB -1.219 40.829 42.059 -0.018 0.000 0.851 640 L HN 0.412 nan 8.230 nan 0.000 0.728 641 F N -0.588 119.501 119.950 0.232 0.000 2.620 641 F HA 0.485 5.047 4.527 0.058 0.000 0.320 641 F C 0.638 176.540 175.800 0.171 0.000 1.069 641 F CA -0.963 57.178 58.000 0.235 0.000 0.953 641 F CB 0.755 39.932 39.000 0.294 0.000 1.322 641 F HN -0.145 nan 8.300 nan 0.000 0.479 642 N N 1.289 120.170 118.700 0.300 0.000 2.518 642 N HA 0.010 4.786 4.740 0.059 0.000 0.266 642 N C 0.404 175.977 175.510 0.105 0.000 1.196 642 N CA 0.169 53.304 53.050 0.141 0.000 0.947 642 N CB 0.837 39.315 38.487 -0.016 0.000 1.098 642 N HN 0.598 nan 8.380 nan 0.000 0.450 643 D N 0.590 121.040 120.400 0.083 0.000 2.265 643 D HA -0.145 4.530 4.640 0.059 0.000 0.208 643 D C 1.015 177.312 176.300 -0.006 0.000 0.977 643 D CA 1.068 55.103 54.000 0.059 0.000 0.871 643 D CB -0.025 40.805 40.800 0.051 0.000 0.925 643 D HN 0.607 nan 8.370 nan 0.000 0.485 644 N N -0.136 118.526 118.700 -0.064 0.000 2.370 644 N HA -0.060 4.716 4.740 0.059 0.000 0.198 644 N C -0.374 175.031 175.510 -0.175 0.000 1.156 644 N CA 0.027 53.011 53.050 -0.110 0.000 0.839 644 N CB -0.510 37.900 38.487 -0.129 0.000 0.989 644 N HN -0.235 nan 8.380 nan 0.000 0.468 645 T N 0.763 115.161 114.554 -0.261 0.000 2.799 645 T HA 0.005 4.390 4.350 0.059 0.000 0.296 645 T C 0.970 175.365 174.700 -0.508 0.000 0.947 645 T CA -0.240 61.568 62.100 -0.487 0.000 1.141 645 T CB 1.676 70.016 68.868 -0.881 0.000 0.891 645 T HN 0.282 nan 8.240 nan 0.000 0.533 646 E N 1.164 121.162 120.200 -0.337 0.000 2.072 646 E HA -0.021 4.364 4.350 0.059 0.000 0.190 646 E C 0.777 177.245 176.600 -0.220 0.000 0.982 646 E CA 0.631 56.906 56.400 -0.208 0.000 0.803 646 E CB 0.266 29.889 29.700 -0.128 0.000 0.755 646 E HN 0.881 nan 8.360 nan 0.000 0.453 647 c N -2.293 116.111 118.600 -0.327 0.000 3.275 647 c HA 0.533 5.138 4.570 0.059 0.000 0.340 647 c C -1.065 172.886 174.090 -0.233 0.000 1.366 647 c CA -1.446 54.772 56.329 -0.185 0.000 1.227 647 c CB 0.154 42.641 42.510 -0.038 0.000 1.512 647 c HN 0.098 nan 8.230 nan 0.000 0.461 648 L N 2.291 123.479 121.223 -0.059 0.000 2.292 648 L HA 0.662 5.037 4.340 0.059 0.000 0.284 648 L C 0.725 177.620 176.870 0.042 0.000 1.065 648 L CA -0.039 54.808 54.840 0.012 0.000 0.806 648 L CB 1.289 43.416 42.059 0.113 0.000 1.175 648 L HN 1.028 nan 8.230 nan 0.000 0.431 649 A N 4.297 127.148 122.820 0.051 0.000 2.324 649 A HA 0.548 4.903 4.320 0.059 0.000 0.330 649 A C -0.254 177.372 177.584 0.071 0.000 1.165 649 A CA -0.760 51.305 52.037 0.047 0.000 0.813 649 A CB 0.800 19.819 19.000 0.031 0.000 1.197 649 A HN 0.706 nan 8.150 nan 0.000 0.484 650 K N 0.858 121.293 120.400 0.059 0.000 2.187 650 K HA 0.273 4.629 4.320 0.059 0.000 0.247 650 K C 0.304 176.948 176.600 0.073 0.000 1.019 650 K CA -0.214 56.113 56.287 0.065 0.000 0.893 650 K CB 0.430 32.962 32.500 0.052 0.000 1.025 650 K HN 0.641 nan 8.250 nan 0.000 0.500 651 L N 0.106 121.377 121.223 0.080 0.000 2.356 651 L HA 0.173 4.548 4.340 0.059 0.000 0.193 651 L C 0.594 177.514 176.870 0.083 0.000 1.087 651 L CA 0.434 55.337 54.840 0.105 0.000 0.817 651 L CB -0.031 42.105 42.059 0.130 0.000 1.035 651 L HN 0.999 nan 8.230 nan 0.000 0.482 652 G N -0.423 108.419 108.800 0.068 0.000 3.399 652 G HA2 0.143 4.139 3.960 0.059 0.000 0.685 652 G HA3 0.143 4.139 3.960 0.059 0.000 0.685 652 G C 0.583 175.517 174.900 0.056 0.000 0.952 652 G CA -0.108 45.023 45.100 0.052 0.000 0.793 652 G HN 0.832 nan 8.290 nan 0.000 0.492 653 G N 2.179 111.008 108.800 0.048 0.000 2.176 653 G HA2 -0.115 3.880 3.960 0.059 0.000 0.232 653 G HA3 -0.115 3.880 3.960 0.059 0.000 0.232 653 G C 0.700 175.633 174.900 0.055 0.000 0.986 653 G CA 0.528 45.657 45.100 0.048 0.000 0.643 653 G HN 2.035 nan 8.290 nan 0.000 0.522 654 R N -0.264 120.272 120.500 0.059 0.000 2.544 654 R HA -0.161 4.214 4.340 0.059 0.000 0.227 654 R C -1.951 174.391 176.300 0.071 0.000 0.776 654 R CA 1.065 57.203 56.100 0.063 0.000 0.538 654 R CB -1.317 29.014 30.300 0.052 0.000 1.265 654 R HN 0.547 nan 8.270 nan 0.000 0.528 655 P HA 0.028 nan 4.420 nan 0.000 0.275 655 P C 0.496 177.860 177.300 0.107 0.000 1.227 655 P CA -0.161 63.004 63.100 0.107 0.000 0.781 655 P CB 0.889 32.693 31.700 0.172 0.000 0.906 656 T N 0.044 114.643 114.554 0.076 0.000 2.698 656 T HA 0.023 4.408 4.350 0.059 0.000 0.295 656 T C 1.302 176.067 174.700 0.108 0.000 1.007 656 T CA -0.043 62.100 62.100 0.071 0.000 0.980 656 T CB -0.114 68.749 68.868 -0.008 0.000 1.036 656 T HN 0.519 nan 8.240 nan 0.000 0.526 657 Y N -0.407 119.955 120.300 0.104 0.000 2.373 657 Y HA 0.190 4.775 4.550 0.058 0.000 0.293 657 Y C 2.099 178.113 175.900 0.189 0.000 1.129 657 Y CA 1.002 59.192 58.100 0.149 0.000 1.226 657 Y CB -0.689 37.825 38.460 0.091 0.000 1.000 657 Y HN 0.726 nan 8.280 nan 0.000 0.549 658 E N 0.732 120.551 120.200 -0.636 0.000 2.112 658 E HA -0.117 4.269 4.350 0.059 0.000 0.190 658 E C 1.867 178.412 176.600 -0.092 0.000 0.979 658 E CA 1.058 57.225 56.400 -0.389 0.000 0.814 658 E CB -0.066 29.356 29.700 -0.463 0.000 0.762 658 E HN 0.670 nan 8.360 nan 0.000 0.460 659 E N 0.268 120.434 120.200 -0.056 0.000 2.106 659 E HA -0.199 4.187 4.350 0.059 0.000 0.192 659 E C 1.782 178.424 176.600 0.069 0.000 0.984 659 E CA 0.868 57.276 56.400 0.013 0.000 0.806 659 E CB -0.108 29.608 29.700 0.027 0.000 0.750 659 E HN 0.261 nan 8.360 nan 0.000 0.458 660 Y N 1.127 121.452 120.300 0.042 0.000 2.163 660 Y HA -0.147 4.439 4.550 0.060 0.000 0.288 660 Y C 1.833 177.798 175.900 0.108 0.000 1.136 660 Y CA 1.364 59.515 58.100 0.085 0.000 1.147 660 Y CB -0.006 38.528 38.460 0.123 0.000 0.987 660 Y HN -0.063 nan 8.280 nan 0.000 0.509 661 L N -0.186 121.138 121.223 0.167 0.000 2.240 661 L HA 0.154 4.529 4.340 0.059 0.000 0.211 661 L C 1.119 178.045 176.870 0.093 0.000 1.106 661 L CA 0.526 55.474 54.840 0.180 0.000 0.793 661 L CB -1.091 41.223 42.059 0.426 0.000 0.927 661 L HN 0.457 nan 8.230 nan 0.000 0.446 662 G N -0.208 108.619 108.800 0.046 0.000 2.705 662 G HA2 -0.247 3.748 3.960 0.059 0.000 0.686 662 G HA3 -0.247 3.748 3.960 0.059 0.000 0.686 662 G C 0.590 175.519 174.900 0.049 0.000 1.285 662 G CA -0.173 44.939 45.100 0.021 0.000 0.800 662 G HN 0.175 nan 8.290 nan 0.000 0.611 663 T N -1.203 113.363 114.554 0.020 0.000 2.788 663 T HA -0.030 4.355 4.350 0.059 0.000 0.268 663 T C 1.731 176.447 174.700 0.026 0.000 1.044 663 T CA 1.983 64.093 62.100 0.017 0.000 1.139 663 T CB -0.144 68.725 68.868 0.003 0.000 0.867 663 T HN 0.681 nan 8.240 nan 0.000 0.454 664 E N 0.189 120.409 120.200 0.033 0.000 2.021 664 E HA -0.180 4.206 4.350 0.059 0.000 0.200 664 E C 1.989 178.638 176.600 0.082 0.000 1.015 664 E CA 1.557 57.982 56.400 0.041 0.000 0.824 664 E CB -0.358 29.361 29.700 0.033 0.000 0.762 664 E HN 0.544 nan 8.360 nan 0.000 0.454 665 Y N 1.184 121.460 120.300 -0.040 0.000 2.151 665 Y HA -0.222 4.364 4.550 0.060 0.000 0.284 665 Y C 2.144 178.018 175.900 -0.043 0.000 1.166 665 Y CA 0.958 59.032 58.100 -0.043 0.000 1.163 665 Y CB -0.423 38.016 38.460 -0.036 0.000 0.974 665 Y HN -0.140 nan 8.280 nan 0.000 0.511 666 V N -0.179 119.701 119.914 -0.057 0.000 2.548 666 V HA -0.251 3.904 4.120 0.059 0.000 0.249 666 V C 2.417 178.438 176.094 -0.121 0.000 1.055 666 V CA 2.271 64.504 62.300 -0.110 0.000 1.065 666 V CB -1.074 30.797 31.823 0.080 0.000 0.681 666 V HN 0.680 nan 8.190 nan 0.000 0.462 667 T N -2.125 112.388 114.554 -0.068 0.000 3.023 667 T HA 0.060 4.446 4.350 0.059 0.000 0.266 667 T C 1.854 176.496 174.700 -0.097 0.000 1.093 667 T CA 1.062 63.127 62.100 -0.057 0.000 1.129 667 T CB -0.077 68.777 68.868 -0.023 0.000 0.899 667 T HN 0.394 nan 8.240 nan 0.000 0.491 668 A N 1.851 124.595 122.820 -0.127 0.000 1.873 668 A HA 0.190 4.546 4.320 0.059 0.000 0.215 668 A C 2.307 179.757 177.584 -0.225 0.000 1.186 668 A CA 1.172 53.130 52.037 -0.132 0.000 0.616 668 A CB -0.801 18.164 19.000 -0.058 0.000 0.823 668 A HN 0.546 nan 8.150 nan 0.000 0.442 669 I N -0.113 120.202 120.570 -0.424 0.000 2.361 669 I HA -0.271 3.935 4.170 0.059 0.000 0.251 669 I C 2.913 178.802 176.117 -0.380 0.000 1.133 669 I CA 0.850 61.832 61.300 -0.531 0.000 1.413 669 I CB -0.315 37.076 38.000 -1.016 0.000 1.073 669 I HN 0.375 nan 8.210 nan 0.000 0.424 670 A N 1.298 123.950 122.820 -0.279 0.000 1.835 670 A HA -0.233 4.122 4.320 0.059 0.000 0.215 670 A C 2.125 179.676 177.584 -0.054 0.000 1.199 670 A CA 1.999 53.980 52.037 -0.093 0.000 0.615 670 A CB -0.854 18.135 19.000 -0.018 0.000 0.838 670 A HN 0.401 nan 8.150 nan 0.000 0.444 671 N N -0.257 118.409 118.700 -0.056 0.000 2.137 671 N HA -0.176 4.600 4.740 0.059 0.000 0.190 671 N C 1.614 177.110 175.510 -0.024 0.000 1.017 671 N CA 1.699 54.730 53.050 -0.032 0.000 0.859 671 N CB -0.509 37.957 38.487 -0.035 0.000 1.002 671 N HN 0.414 nan 8.380 nan 0.000 0.428 672 L N 1.934 123.125 121.223 -0.052 0.000 2.093 672 L HA -0.053 4.323 4.340 0.059 0.000 0.208 672 L C 1.831 178.725 176.870 0.040 0.000 1.085 672 L CA 1.678 56.504 54.840 -0.023 0.000 0.755 672 L CB -0.314 41.696 42.059 -0.081 0.000 0.904 672 L HN -0.081 nan 8.230 nan 0.000 0.435 673 K N -0.061 120.345 120.400 0.011 0.000 2.288 673 K HA -0.084 4.271 4.320 0.059 0.000 0.201 673 K C 1.875 178.516 176.600 0.069 0.000 1.048 673 K CA 0.578 56.898 56.287 0.055 0.000 0.956 673 K CB -0.132 32.392 32.500 0.040 0.000 0.746 673 K HN 0.449 nan 8.250 nan 0.000 0.461 674 K N 0.590 121.020 120.400 0.050 0.000 2.074 674 K HA -0.167 4.188 4.320 0.059 0.000 0.209 674 K C 2.312 178.947 176.600 0.058 0.000 1.048 674 K CA 1.375 57.689 56.287 0.045 0.000 0.926 674 K CB -0.699 31.818 32.500 0.030 0.000 0.713 674 K HN 0.131 nan 8.250 nan 0.000 0.444 675 c N 1.348 120.001 118.600 0.089 0.000 2.413 675 c HA -0.076 4.529 4.570 0.059 0.000 0.277 675 c C 2.018 176.166 174.090 0.096 0.000 1.228 675 c CA 0.440 56.829 56.329 0.100 0.000 1.731 675 c CB -0.601 42.029 42.510 0.200 0.000 2.042 675 c HN 0.396 nan 8.230 nan 0.000 0.468 682 E N 1.334 121.538 120.200 0.007 0.000 2.109 682 E HA 0.751 5.136 4.350 0.059 0.000 0.278 682 E C -0.755 175.835 176.600 -0.017 0.000 0.954 682 E CA 0.251 56.653 56.400 0.002 0.000 0.779 682 E CB 1.365 31.073 29.700 0.012 0.000 1.093 682 E HN 0.313 nan 8.360 nan 0.000 0.401 683 A N 3.370 126.165 122.820 -0.041 0.000 2.567 683 A HA 0.229 4.585 4.320 0.059 0.000 0.291 683 A C -1.058 176.465 177.584 -0.101 0.000 1.048 683 A CA -0.713 51.290 52.037 -0.057 0.000 0.661 683 A CB 0.558 19.530 19.000 -0.047 0.000 1.288 683 A HN 0.716 nan 8.150 nan 0.000 0.424 684 c N 1.410 119.950 118.600 -0.100 0.000 2.634 684 c HA 0.467 5.073 4.570 0.059 0.000 0.418 684 c C 1.955 175.909 174.090 -0.227 0.000 1.373 684 c CA 0.541 56.784 56.329 -0.143 0.000 1.756 684 c CB -0.382 42.093 42.510 -0.058 0.000 2.589 684 c HN 1.755 nan 8.230 nan 0.000 0.602 685 A N 4.721 127.270 122.820 -0.453 0.000 2.070 685 A HA 0.134 4.490 4.320 0.059 0.000 0.220 685 A C 0.578 177.758 177.584 -0.673 0.000 1.159 685 A CA 1.113 52.762 52.037 -0.646 0.000 0.656 685 A CB -0.299 18.164 19.000 -0.895 0.000 0.800 685 A HN 0.814 nan 8.150 nan 0.000 0.453 686 F N 0.000 119.931 119.950 -0.032 0.000 2.286 686 F HA 0.000 4.562 4.527 0.059 0.000 0.279 686 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 686 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574