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 2ql9_1_C DATA FIRST_RESID 357 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.354 174.700 -0.576 0.000 1.109 357 T CA 0.000 61.858 62.100 -0.403 0.000 1.349 357 T CB 0.000 68.770 68.868 -0.164 0.000 0.612 358 Y N 0.713 120.989 120.300 -0.041 0.000 2.557 358 Y HA 0.493 5.044 4.550 0.001 0.000 0.247 358 Y C 1.125 176.971 175.900 -0.090 0.000 1.164 358 Y CA -0.407 57.654 58.100 -0.065 0.000 1.218 358 Y CB 0.820 39.255 38.460 -0.042 0.000 1.210 358 Y HN 0.382 nan 8.280 nan 0.000 0.529 359 Q N -0.747 119.064 119.800 0.018 0.000 2.345 359 Q HA 0.341 4.682 4.340 0.001 0.000 0.268 359 Q C -1.336 174.662 176.000 -0.003 0.000 1.054 359 Q CA -1.151 54.662 55.803 0.016 0.000 0.835 359 Q CB 1.852 30.634 28.738 0.074 0.000 1.339 359 Q HN 0.125 nan 8.270 nan 0.000 0.447 360 Y N 1.337 121.685 120.300 0.080 0.000 2.511 360 Y HA -0.041 4.509 4.550 0.001 0.000 0.332 360 Y C 0.654 176.619 175.900 0.109 0.000 1.177 360 Y CA 0.192 58.346 58.100 0.090 0.000 1.422 360 Y CB 0.286 38.797 38.460 0.086 0.000 1.271 360 Y HN 0.547 nan 8.280 nan 0.000 0.550 361 N N 3.339 122.233 118.700 0.323 0.000 2.452 361 N HA 0.011 4.752 4.740 0.001 0.000 0.266 361 N C -0.083 175.655 175.510 0.380 0.000 1.175 361 N CA 0.154 53.364 53.050 0.268 0.000 0.945 361 N CB 0.411 39.035 38.487 0.227 0.000 1.063 361 N HN 0.472 nan 8.380 nan 0.000 0.472 362 M N 1.532 121.287 119.600 0.257 0.000 2.404 362 M HA 0.131 4.612 4.480 0.001 0.000 0.271 362 M C 0.182 176.624 176.300 0.238 0.000 1.128 362 M CA -0.119 55.343 55.300 0.270 0.000 0.982 362 M CB -1.404 31.280 32.600 0.141 0.000 1.445 362 M HN 0.453 nan 8.290 nan 0.000 0.495 363 N N 1.279 120.042 118.700 0.104 0.000 2.968 363 N HA 0.272 5.013 4.740 0.001 0.000 0.271 363 N C -1.629 173.720 175.510 -0.268 0.000 1.174 363 N CA 0.196 53.209 53.050 -0.062 0.000 1.096 363 N CB -0.083 38.327 38.487 -0.128 0.000 1.403 363 N HN -0.078 nan 8.380 nan 0.000 0.522 364 F N -0.623 119.333 119.950 0.009 0.000 2.603 364 F HA 0.311 4.839 4.527 0.001 0.000 0.317 364 F C 1.621 177.425 175.800 0.006 0.000 1.066 364 F CA -0.984 57.025 58.000 0.015 0.000 0.941 364 F CB 1.417 40.431 39.000 0.024 0.000 1.291 364 F HN 0.197 nan 8.300 nan 0.000 0.472 365 E N 0.915 121.237 120.200 0.205 0.000 2.097 365 E HA -0.201 4.150 4.350 0.001 0.000 0.196 365 E C -0.234 176.426 176.600 0.100 0.000 1.000 365 E CA 1.498 57.967 56.400 0.115 0.000 0.804 365 E CB 0.202 29.965 29.700 0.105 0.000 0.740 365 E HN 0.566 nan 8.360 nan 0.000 0.454 366 K N -1.538 118.936 120.400 0.125 0.000 2.512 366 K HA 0.185 4.506 4.320 0.001 0.000 0.263 366 K C 0.374 176.985 176.600 0.018 0.000 0.966 366 K CA -0.712 55.610 56.287 0.059 0.000 0.851 366 K CB 1.213 33.745 32.500 0.054 0.000 1.395 366 K HN -0.089 nan 8.250 nan 0.000 0.440 367 L N 0.783 121.955 121.223 -0.084 0.000 2.017 367 L HA 0.111 4.451 4.340 0.001 0.000 0.208 367 L C 0.646 177.394 176.870 -0.204 0.000 1.073 367 L CA 2.895 57.592 54.840 -0.238 0.000 0.745 367 L CB -0.632 41.121 42.059 -0.509 0.000 0.894 367 L HN 1.143 nan 8.230 nan 0.000 0.432 368 G N -1.529 107.230 108.800 -0.068 0.000 2.369 368 G HA2 0.104 4.065 3.960 0.001 0.000 0.295 368 G HA3 0.104 4.065 3.960 0.001 0.000 0.295 368 G C -1.591 173.532 174.900 0.372 0.000 1.298 368 G CA -0.351 44.851 45.100 0.169 0.000 0.940 368 G HN 0.267 nan 8.290 nan 0.000 0.536 369 K N -1.100 119.552 120.400 0.420 0.000 2.143 369 K HA 0.655 4.976 4.320 0.001 0.000 0.272 369 K C -0.513 176.154 176.600 0.112 0.000 1.001 369 K CA -0.362 56.135 56.287 0.349 0.000 0.915 369 K CB 1.313 34.088 32.500 0.459 0.000 1.047 369 K HN 1.152 nan 8.250 nan 0.000 0.458 370 C N 6.991 126.277 119.300 -0.025 0.000 2.344 370 C HA 0.570 5.030 4.460 0.001 0.000 0.326 370 C C -0.841 174.000 174.990 -0.247 0.000 1.201 370 C CA -0.850 57.921 59.018 -0.411 0.000 1.410 370 C CB -0.954 26.476 27.740 -0.517 0.000 2.070 370 C HN 0.871 nan 8.230 nan 0.000 0.445 371 I N 7.033 127.427 120.570 -0.292 0.000 2.321 371 I HA 0.428 4.598 4.170 0.001 0.000 0.291 371 I C -0.143 175.909 176.117 -0.108 0.000 0.998 371 I CA -0.144 61.130 61.300 -0.043 0.000 1.227 371 I CB 1.154 39.225 38.000 0.118 0.000 1.368 371 I HN 0.527 nan 8.210 nan 0.000 0.466 372 I N 7.482 128.041 120.570 -0.017 0.000 2.378 372 I HA 0.400 4.571 4.170 0.001 0.000 0.291 372 I C -0.331 175.836 176.117 0.084 0.000 0.992 372 I CA -0.489 60.784 61.300 -0.046 0.000 1.154 372 I CB 1.679 39.624 38.000 -0.092 0.000 1.315 372 I HN 0.387 nan 8.210 nan 0.000 0.448 373 I N 5.697 126.303 120.570 0.060 0.000 2.359 373 I HA 0.195 4.366 4.170 0.001 0.000 0.284 373 I C -0.291 175.859 176.117 0.056 0.000 1.018 373 I CA -0.369 60.984 61.300 0.090 0.000 1.173 373 I CB 1.152 39.194 38.000 0.070 0.000 1.326 373 I HN 0.515 nan 8.210 nan 0.000 0.462 374 N N 6.079 124.806 118.700 0.046 0.000 2.678 374 N HA 0.198 4.939 4.740 0.001 0.000 0.231 374 N C -0.931 174.577 175.510 -0.004 0.000 1.038 374 N CA -0.394 52.667 53.050 0.018 0.000 0.932 374 N CB 0.370 38.857 38.487 -0.000 0.000 1.176 374 N HN 0.331 nan 8.380 nan 0.000 0.511 375 N N 2.501 121.204 118.700 0.006 0.000 2.462 375 N HA 0.108 4.849 4.740 0.001 0.000 0.242 375 N C 0.541 176.013 175.510 -0.064 0.000 1.010 375 N CA -0.094 52.897 53.050 -0.098 0.000 0.939 375 N CB 1.710 40.167 38.487 -0.049 0.000 1.127 375 N HN 0.601 nan 8.380 nan 0.000 0.509 376 K N 1.710 122.025 120.400 -0.141 0.000 2.306 376 K HA 0.196 4.517 4.320 0.001 0.000 0.200 376 K C -0.320 176.292 176.600 0.020 0.000 1.083 376 K CA 0.338 56.625 56.287 0.000 0.000 0.959 376 K CB 0.447 32.942 32.500 -0.009 0.000 0.994 376 K HN 0.350 nan 8.250 nan 0.000 0.492 377 N N 0.624 119.199 118.700 -0.208 0.000 2.400 377 N HA 0.246 4.986 4.740 0.001 0.000 0.288 377 N C -1.313 173.962 175.510 -0.392 0.000 1.024 377 N CA -0.187 52.794 53.050 -0.116 0.000 0.894 377 N CB 1.245 39.691 38.487 -0.069 0.000 1.173 377 N HN -0.072 nan 8.380 nan 0.000 0.487 378 F N -0.130 119.846 119.950 0.044 0.000 2.577 378 F HA 0.281 4.809 4.527 0.002 0.000 0.318 378 F C 0.570 176.386 175.800 0.028 0.000 1.065 378 F CA -1.021 57.007 58.000 0.046 0.000 0.929 378 F CB 1.067 40.090 39.000 0.040 0.000 1.237 378 F HN 0.173 nan 8.300 nan 0.000 0.468 379 D N 1.642 122.159 120.400 0.195 0.000 2.443 379 D HA -0.011 4.630 4.640 0.001 0.000 0.239 379 D C 1.195 177.562 176.300 0.111 0.000 1.136 379 D CA 0.106 54.178 54.000 0.120 0.000 0.879 379 D CB 0.959 41.819 40.800 0.099 0.000 1.195 379 D HN 0.577 nan 8.370 nan 0.000 0.443 380 K N 1.666 122.108 120.400 0.071 0.000 2.074 380 K HA -0.196 4.125 4.320 0.001 0.000 0.209 380 K C 1.726 178.349 176.600 0.038 0.000 1.048 380 K CA 1.614 57.929 56.287 0.046 0.000 0.926 380 K CB -0.140 32.379 32.500 0.033 0.000 0.713 380 K HN 0.410 nan 8.250 nan 0.000 0.444 381 V N -0.288 119.654 119.914 0.047 0.000 2.828 381 V HA -0.186 3.935 4.120 0.001 0.000 0.260 381 V C 2.150 178.276 176.094 0.053 0.000 1.101 381 V CA 2.232 64.558 62.300 0.044 0.000 1.123 381 V CB -1.558 30.293 31.823 0.047 0.000 0.704 381 V HN 0.521 nan 8.190 nan 0.000 0.493 382 T N -2.959 111.638 114.554 0.071 0.000 3.067 382 T HA 0.312 4.662 4.350 0.001 0.000 0.261 382 T C 1.835 176.522 174.700 -0.022 0.000 1.110 382 T CA 1.063 63.214 62.100 0.085 0.000 1.113 382 T CB -0.034 68.925 68.868 0.152 0.000 0.917 382 T HN 1.634 nan 8.240 nan 0.000 0.499 383 G N 1.419 110.188 108.800 -0.052 0.000 2.162 383 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 383 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 383 G C 0.052 174.813 174.900 -0.231 0.000 0.976 383 G CA 0.325 45.362 45.100 -0.104 0.000 0.655 383 G HN 0.496 nan 8.290 nan 0.000 0.533 384 M N 1.070 120.466 119.600 -0.339 0.000 2.233 384 M HA 0.549 5.029 4.480 0.001 0.000 0.355 384 M C 1.104 177.234 176.300 -0.282 0.000 1.191 384 M CA -0.518 54.401 55.300 -0.636 0.000 1.101 384 M CB 0.769 32.637 32.600 -1.219 0.000 1.592 384 M HN 0.248 nan 8.290 nan 0.000 0.461 385 G N 1.847 110.527 108.800 -0.201 0.000 2.547 385 G HA2 0.506 4.467 3.960 0.001 0.000 0.291 385 G HA3 0.506 4.467 3.960 0.001 0.000 0.291 385 G C -0.445 174.574 174.900 0.199 0.000 1.211 385 G CA -0.637 44.477 45.100 0.024 0.000 0.950 385 G HN 0.534 nan 8.290 nan 0.000 0.504 386 V N 0.278 120.292 119.914 0.167 0.000 2.740 386 V HA 0.101 4.222 4.120 0.001 0.000 0.303 386 V C 0.843 177.027 176.094 0.150 0.000 1.054 386 V CA 0.217 62.630 62.300 0.188 0.000 1.106 386 V CB 0.911 32.797 31.823 0.107 0.000 0.957 386 V HN 0.628 nan 8.190 nan 0.000 0.486 387 R N 3.458 124.044 120.500 0.143 0.000 3.956 387 R HA 0.219 4.560 4.340 0.001 0.000 0.237 387 R C -0.182 176.134 176.300 0.028 0.000 1.552 387 R CA -0.433 55.687 56.100 0.034 0.000 1.529 387 R CB -0.288 29.997 30.300 -0.024 0.000 1.376 387 R HN 0.647 nan 8.270 nan 0.000 0.733 388 N N 0.811 119.529 118.700 0.030 0.000 2.412 388 N HA -0.036 4.705 4.740 0.001 0.000 0.258 388 N C 1.287 176.804 175.510 0.011 0.000 1.236 388 N CA 1.391 54.453 53.050 0.021 0.000 0.882 388 N CB 1.226 39.725 38.487 0.021 0.000 1.066 388 N HN 0.755 nan 8.380 nan 0.000 0.465 389 G N 0.857 109.664 108.800 0.010 0.000 2.195 389 G HA2 -0.310 3.651 3.960 0.001 0.000 0.224 389 G HA3 -0.310 3.651 3.960 0.001 0.000 0.224 389 G C 0.985 175.889 174.900 0.007 0.000 0.990 389 G CA 0.550 45.655 45.100 0.008 0.000 0.639 389 G HN 0.593 nan 8.290 nan 0.000 0.514 390 T N 0.085 114.643 114.554 0.007 0.000 2.951 390 T HA 0.042 4.393 4.350 0.001 0.000 0.268 390 T C 1.954 176.659 174.700 0.008 0.000 1.073 390 T CA 1.982 64.086 62.100 0.006 0.000 1.134 390 T CB -0.263 68.610 68.868 0.009 0.000 0.884 390 T HN 0.311 nan 8.240 nan 0.000 0.479 391 D N 0.938 121.343 120.400 0.007 0.000 2.144 391 D HA -0.044 4.597 4.640 0.001 0.000 0.200 391 D C 2.055 178.365 176.300 0.016 0.000 0.978 391 D CA 0.918 54.922 54.000 0.006 0.000 0.833 391 D CB -0.187 40.615 40.800 0.002 0.000 0.961 391 D HN 0.447 nan 8.370 nan 0.000 0.470 392 K N 0.585 120.995 120.400 0.017 0.000 2.057 392 K HA -0.142 4.179 4.320 0.001 0.000 0.207 392 K C 1.412 178.027 176.600 0.025 0.000 1.049 392 K CA 1.228 57.528 56.287 0.022 0.000 0.931 392 K CB 0.212 32.722 32.500 0.016 0.000 0.714 392 K HN -0.108 nan 8.250 nan 0.000 0.440 393 D N 0.410 120.822 120.400 0.019 0.000 2.084 393 D HA -0.146 4.495 4.640 0.001 0.000 0.194 393 D C 1.829 178.143 176.300 0.023 0.000 0.990 393 D CA 1.530 55.540 54.000 0.017 0.000 0.826 393 D CB -0.376 40.430 40.800 0.010 0.000 0.971 393 D HN 0.339 nan 8.370 nan 0.000 0.453 394 A N 0.815 123.648 122.820 0.022 0.000 1.883 394 A HA -0.253 4.068 4.320 0.001 0.000 0.217 394 A C 2.156 179.796 177.584 0.095 0.000 1.186 394 A CA 2.221 54.275 52.037 0.029 0.000 0.624 394 A CB -0.680 18.325 19.000 0.007 0.000 0.822 394 A HN 0.225 nan 8.150 nan 0.000 0.444 395 E N 0.115 120.377 120.200 0.102 0.000 2.051 395 E HA -0.089 4.262 4.350 0.001 0.000 0.192 395 E C 2.007 178.713 176.600 0.177 0.000 0.991 395 E CA 1.766 58.281 56.400 0.193 0.000 0.799 395 E CB -0.463 29.312 29.700 0.124 0.000 0.748 395 E HN 0.480 nan 8.360 nan 0.000 0.449 396 A N 0.281 123.150 122.820 0.082 0.000 1.930 396 A HA -0.096 4.225 4.320 0.001 0.000 0.217 396 A C 2.296 179.900 177.584 0.033 0.000 1.175 396 A CA 1.335 53.392 52.037 0.032 0.000 0.627 396 A CB -0.669 18.343 19.000 0.019 0.000 0.815 396 A HN 0.340 nan 8.150 nan 0.000 0.443 397 L N -1.589 119.671 121.223 0.063 0.000 2.027 397 L HA -0.139 4.202 4.340 0.001 0.000 0.206 397 L C 2.514 179.468 176.870 0.140 0.000 1.074 397 L CA 1.668 56.559 54.840 0.085 0.000 0.745 397 L CB -0.635 41.402 42.059 -0.038 0.000 0.898 397 L HN 0.576 nan 8.230 nan 0.000 0.433 398 F N 1.222 121.171 119.950 -0.001 0.000 2.069 398 F HA -0.240 4.288 4.527 0.001 0.000 0.298 398 F C 2.366 178.200 175.800 0.056 0.000 1.113 398 F CA 1.642 59.645 58.000 0.006 0.000 1.214 398 F CB -0.448 38.538 39.000 -0.023 0.000 0.978 398 F HN -0.155 nan 8.300 nan 0.000 0.474 399 K N -0.180 119.755 120.400 -0.775 0.000 2.057 399 K HA -0.206 4.115 4.320 0.001 0.000 0.207 399 K C 2.457 178.851 176.600 -0.344 0.000 1.049 399 K CA 1.552 57.371 56.287 -0.780 0.000 0.931 399 K CB -0.985 31.258 32.500 -0.428 0.000 0.714 399 K HN 0.509 nan 8.250 nan 0.000 0.440 400 C N 0.376 119.579 119.300 -0.161 0.000 2.432 400 C HA -0.103 4.358 4.460 0.001 0.000 0.277 400 C C 2.312 177.234 174.990 -0.113 0.000 1.249 400 C CA 0.655 59.605 59.018 -0.113 0.000 1.725 400 C CB -0.983 26.716 27.740 -0.069 0.000 2.028 400 C HN 0.379 nan 8.230 nan 0.000 0.477 401 F N 0.880 120.753 119.950 -0.128 0.000 2.407 401 F HA 0.109 4.637 4.527 0.001 0.000 0.299 401 F C 2.556 178.406 175.800 0.083 0.000 1.097 401 F CA 1.390 59.381 58.000 -0.015 0.000 1.422 401 F CB -0.586 38.319 39.000 -0.159 0.000 1.067 401 F HN 0.256 nan 8.300 nan 0.000 0.539 402 R N -0.255 120.304 120.500 0.098 0.000 2.073 402 R HA -0.099 4.242 4.340 0.001 0.000 0.229 402 R C 2.224 178.522 176.300 -0.002 0.000 1.120 402 R CA 1.525 57.656 56.100 0.052 0.000 0.967 402 R CB -0.316 29.924 30.300 -0.101 0.000 0.862 402 R HN 0.075 nan 8.270 nan 0.000 0.436 403 S N 1.069 116.727 115.700 -0.070 0.000 2.382 403 S HA -0.086 4.385 4.470 0.001 0.000 0.228 403 S C 1.788 176.348 174.600 -0.068 0.000 1.027 403 S CA 1.028 59.181 58.200 -0.079 0.000 0.991 403 S CB -0.129 63.007 63.200 -0.107 0.000 0.823 403 S HN 0.310 nan 8.310 nan 0.000 0.469 404 L N 0.146 121.330 121.223 -0.065 0.000 2.275 404 L HA 0.027 4.368 4.340 0.001 0.000 0.215 404 L C 1.866 178.668 176.870 -0.115 0.000 1.119 404 L CA 0.913 55.700 54.840 -0.088 0.000 0.790 404 L CB -0.373 41.640 42.059 -0.076 0.000 0.919 404 L HN 0.576 nan 8.230 nan 0.000 0.443 405 G N -1.753 107.014 108.800 -0.056 0.000 2.205 405 G HA2 -0.213 3.748 3.960 0.001 0.000 0.180 405 G HA3 -0.213 3.748 3.960 0.001 0.000 0.180 405 G C 0.058 174.904 174.900 -0.090 0.000 1.004 405 G CA -0.727 44.316 45.100 -0.095 0.000 0.670 405 G HN 0.055 nan 8.290 nan 0.000 0.496 406 F N 1.950 121.925 119.950 0.042 0.000 2.410 406 F HA 0.427 4.955 4.527 0.002 0.000 0.334 406 F C 0.595 176.442 175.800 0.078 0.000 1.134 406 F CA -0.234 57.810 58.000 0.073 0.000 1.227 406 F CB 0.717 39.794 39.000 0.129 0.000 1.194 406 F HN -0.083 nan 8.300 nan 0.000 0.571 407 D N 2.388 122.969 120.400 0.301 0.000 2.411 407 D HA 0.167 4.807 4.640 0.001 0.000 0.225 407 D C -0.487 175.933 176.300 0.199 0.000 1.156 407 D CA 0.073 54.194 54.000 0.202 0.000 0.874 407 D CB 1.361 42.256 40.800 0.160 0.000 1.034 407 D HN 0.254 nan 8.370 nan 0.000 0.502 408 V N 3.216 123.246 119.914 0.193 0.000 2.481 408 V HA 0.513 4.634 4.120 0.001 0.000 0.286 408 V C -0.408 175.724 176.094 0.063 0.000 1.042 408 V CA -0.381 61.999 62.300 0.133 0.000 0.928 408 V CB 1.039 32.978 31.823 0.194 0.000 0.986 408 V HN 0.310 nan 8.190 nan 0.000 0.462 409 I N 6.107 126.684 120.570 0.012 0.000 2.465 409 I HA 0.489 4.660 4.170 0.001 0.000 0.291 409 I C -0.810 175.233 176.117 -0.123 0.000 1.014 409 I CA -0.910 60.341 61.300 -0.083 0.000 1.093 409 I CB 2.162 40.150 38.000 -0.020 0.000 1.267 409 I HN 0.373 nan 8.210 nan 0.000 0.431 410 V N 6.412 126.171 119.914 -0.259 0.000 2.384 410 V HA 0.385 4.506 4.120 0.001 0.000 0.287 410 V C -0.770 175.148 176.094 -0.294 0.000 1.020 410 V CA -0.633 61.550 62.300 -0.194 0.000 0.850 410 V CB 0.977 32.679 31.823 -0.203 0.000 0.987 410 V HN 0.419 nan 8.190 nan 0.000 0.436 411 Y N 2.931 123.200 120.300 -0.053 0.000 2.419 411 Y HA 0.555 5.106 4.550 0.001 0.000 0.328 411 Y C 0.644 176.515 175.900 -0.048 0.000 1.162 411 Y CA -0.710 57.366 58.100 -0.040 0.000 1.174 411 Y CB 1.575 40.026 38.460 -0.016 0.000 1.228 411 Y HN 0.544 nan 8.280 nan 0.000 0.473 412 N N 1.430 120.187 118.700 0.095 0.000 2.235 412 N HA 0.143 4.884 4.740 0.001 0.000 0.293 412 N C -1.836 173.667 175.510 -0.011 0.000 1.083 412 N CA -0.653 52.406 53.050 0.016 0.000 0.801 412 N CB 1.901 40.372 38.487 -0.027 0.000 1.559 412 N HN 0.659 nan 8.380 nan 0.000 0.472 413 D N 0.516 120.873 120.400 -0.071 0.000 2.802 413 D HA -0.155 4.486 4.640 0.001 0.000 0.229 413 D C -0.404 175.842 176.300 -0.090 0.000 1.203 413 D CA 0.815 54.729 54.000 -0.145 0.000 0.712 413 D CB -1.219 39.496 40.800 -0.141 0.000 0.973 413 D HN 0.382 nan 8.370 nan 0.000 0.407 414 C N 1.293 120.558 119.300 -0.059 0.000 2.401 414 C HA 0.542 5.003 4.460 0.001 0.000 0.365 414 C C 1.427 176.406 174.990 -0.017 0.000 1.250 414 C CA -0.684 58.324 59.018 -0.018 0.000 2.131 414 C CB 0.979 28.720 27.740 0.001 0.000 2.445 414 C HN 0.583 nan 8.230 nan 0.000 0.550 415 S N 1.360 117.060 115.700 -0.001 0.000 2.624 415 S HA 0.140 4.611 4.470 0.001 0.000 0.263 415 S C 0.971 175.590 174.600 0.032 0.000 1.287 415 S CA -0.533 57.679 58.200 0.020 0.000 0.990 415 S CB 0.275 63.486 63.200 0.017 0.000 0.950 415 S HN 0.812 nan 8.310 nan 0.000 0.561 416 C N 0.730 120.058 119.300 0.048 0.000 2.413 416 C HA -0.006 4.455 4.460 0.001 0.000 0.276 416 C C 3.170 178.176 174.990 0.026 0.000 1.248 416 C CA 1.140 60.184 59.018 0.044 0.000 1.742 416 C CB -2.092 25.672 27.740 0.040 0.000 2.017 416 C HN 0.987 nan 8.230 nan 0.000 0.481 417 A N 0.481 123.312 122.820 0.018 0.000 1.898 417 A HA -0.198 4.123 4.320 0.001 0.000 0.216 417 A C 2.072 179.653 177.584 -0.006 0.000 1.181 417 A CA 2.208 54.249 52.037 0.008 0.000 0.620 417 A CB -0.476 18.528 19.000 0.006 0.000 0.819 417 A HN 0.533 nan 8.150 nan 0.000 0.442 418 K N -0.157 120.237 120.400 -0.009 0.000 2.057 418 K HA -0.018 4.302 4.320 0.001 0.000 0.207 418 K C 1.936 178.497 176.600 -0.064 0.000 1.049 418 K CA 1.878 58.146 56.287 -0.032 0.000 0.931 418 K CB -0.444 32.045 32.500 -0.019 0.000 0.714 418 K HN 0.496 nan 8.250 nan 0.000 0.440 419 M N 0.176 119.755 119.600 -0.035 0.000 2.086 419 M HA -0.200 4.281 4.480 0.001 0.000 0.261 419 M C 2.195 178.491 176.300 -0.007 0.000 1.067 419 M CA 1.539 56.821 55.300 -0.029 0.000 1.116 419 M CB -0.349 32.266 32.600 0.025 0.000 1.348 419 M HN 0.148 nan 8.290 nan 0.000 0.407 420 Q N 0.295 120.105 119.800 0.018 0.000 2.050 420 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 420 Q C 1.639 177.596 176.000 -0.071 0.000 0.980 420 Q CA 1.891 57.722 55.803 0.047 0.000 0.840 420 Q CB -0.651 28.131 28.738 0.072 0.000 0.898 420 Q HN 0.531 nan 8.270 nan 0.000 0.424 421 D N 0.462 120.815 120.400 -0.078 0.000 2.117 421 D HA -0.137 4.504 4.640 0.001 0.000 0.197 421 D C 2.024 178.236 176.300 -0.146 0.000 0.987 421 D CA 0.723 54.654 54.000 -0.116 0.000 0.829 421 D CB -0.167 40.591 40.800 -0.070 0.000 0.961 421 D HN 0.199 nan 8.370 nan 0.000 0.460 422 L N -0.174 120.963 121.223 -0.144 0.000 2.046 422 L HA -0.131 4.210 4.340 0.001 0.000 0.208 422 L C 2.079 178.882 176.870 -0.112 0.000 1.077 422 L CA 1.170 55.898 54.840 -0.187 0.000 0.747 422 L CB -0.172 41.657 42.059 -0.385 0.000 0.896 422 L HN 0.167 nan 8.230 nan 0.000 0.432 423 L N -0.184 120.995 121.223 -0.073 0.000 2.179 423 L HA -0.157 4.183 4.340 0.001 0.000 0.208 423 L C 2.641 179.339 176.870 -0.286 0.000 1.096 423 L CA 0.976 55.853 54.840 0.063 0.000 0.779 423 L CB -0.405 41.827 42.059 0.289 0.000 0.922 423 L HN 0.310 nan 8.230 nan 0.000 0.443 424 K N 0.834 120.886 120.400 -0.581 0.000 2.057 424 K HA -0.180 4.141 4.320 0.001 0.000 0.206 424 K C 2.086 178.460 176.600 -0.377 0.000 1.050 424 K CA 1.324 57.138 56.287 -0.789 0.000 0.935 424 K CB 0.133 32.214 32.500 -0.698 0.000 0.715 424 K HN 0.133 nan 8.250 nan 0.000 0.439 425 K N -0.068 120.199 120.400 -0.222 0.000 2.148 425 K HA -0.070 4.251 4.320 0.001 0.000 0.204 425 K C 2.070 178.635 176.600 -0.058 0.000 1.050 425 K CA 1.027 57.246 56.287 -0.113 0.000 0.942 425 K CB -0.045 32.418 32.500 -0.061 0.000 0.724 425 K HN 0.206 nan 8.250 nan 0.000 0.446 426 A N 1.363 124.175 122.820 -0.013 0.000 1.898 426 A HA -0.161 4.160 4.320 0.001 0.000 0.216 426 A C 2.124 179.782 177.584 0.122 0.000 1.181 426 A CA 2.023 54.139 52.037 0.130 0.000 0.620 426 A CB -0.603 18.575 19.000 0.297 0.000 0.819 426 A HN 0.385 nan 8.150 nan 0.000 0.442 427 S N -0.114 115.459 115.700 -0.212 0.000 2.474 427 S HA -0.099 4.372 4.470 0.001 0.000 0.235 427 S C 1.191 175.719 174.600 -0.121 0.000 0.997 427 S CA 1.265 59.230 58.200 -0.392 0.000 0.949 427 S CB -0.343 62.257 63.200 -1.000 0.000 0.766 427 S HN 0.688 nan 8.310 nan 0.000 0.517 428 E N 0.744 120.890 120.200 -0.090 0.000 2.474 428 E HA 0.181 4.532 4.350 0.001 0.000 0.195 428 E C 0.199 176.780 176.600 -0.031 0.000 1.039 428 E CA -0.098 56.268 56.400 -0.056 0.000 0.881 428 E CB 0.258 29.913 29.700 -0.076 0.000 0.970 428 E HN 0.689 nan 8.360 nan 0.000 0.486 429 E N 1.252 121.431 120.200 -0.034 0.000 2.342 429 E HA 0.053 4.404 4.350 0.001 0.000 0.257 429 E C -0.433 176.043 176.600 -0.207 0.000 1.150 429 E CA -0.379 55.938 56.400 -0.137 0.000 0.926 429 E CB 0.586 30.158 29.700 -0.214 0.000 1.074 429 E HN -0.114 nan 8.360 nan 0.000 0.449 430 D N 0.568 120.841 120.400 -0.213 0.000 2.380 430 D HA 0.038 4.678 4.640 0.001 0.000 0.230 430 D C -0.123 176.047 176.300 -0.216 0.000 1.154 430 D CA 0.030 53.951 54.000 -0.132 0.000 0.859 430 D CB 0.264 41.032 40.800 -0.052 0.000 1.045 430 D HN 0.425 nan 8.370 nan 0.000 0.495 431 H N 2.558 121.648 119.070 0.034 0.000 2.529 431 H HA 0.056 4.613 4.556 0.001 0.000 0.277 431 H C 1.259 176.600 175.328 0.021 0.000 1.004 431 H CA 0.124 56.191 56.048 0.031 0.000 1.167 431 H CB 0.412 30.187 29.762 0.022 0.000 1.445 431 H HN 0.389 nan 8.280 nan 0.000 0.554 432 T N 1.456 116.085 114.554 0.125 0.000 2.680 432 T HA -0.170 4.181 4.350 0.001 0.000 0.268 432 T C 1.610 176.440 174.700 0.216 0.000 1.033 432 T CA 1.377 63.566 62.100 0.148 0.000 1.152 432 T CB -0.038 68.901 68.868 0.119 0.000 0.859 432 T HN 0.474 nan 8.240 nan 0.000 0.452 433 N N 1.079 119.887 118.700 0.179 0.000 2.314 433 N HA 0.345 5.086 4.740 0.001 0.000 0.200 433 N C -0.108 175.533 175.510 0.218 0.000 1.135 433 N CA -0.019 53.185 53.050 0.255 0.000 0.835 433 N CB 0.299 38.882 38.487 0.159 0.000 0.989 433 N HN 0.385 nan 8.380 nan 0.000 0.478 434 A N -0.335 122.503 122.820 0.029 0.000 2.340 434 A HA 0.747 5.068 4.320 0.001 0.000 0.331 434 A C 0.938 178.158 177.584 -0.608 0.000 1.140 434 A CA -0.466 51.512 52.037 -0.098 0.000 0.801 434 A CB 1.223 20.262 19.000 0.065 0.000 1.234 434 A HN 0.121 nan 8.150 nan 0.000 0.469 435 A N 0.368 122.896 122.820 -0.486 0.000 1.975 435 A HA 0.343 4.664 4.320 0.001 0.000 0.215 435 A C 1.152 178.514 177.584 -0.371 0.000 1.170 435 A CA 1.621 53.283 52.037 -0.625 0.000 0.656 435 A CB -0.983 17.948 19.000 -0.116 0.000 0.821 435 A HN 2.085 nan 8.150 nan 0.000 0.449 436 C N -5.312 113.883 119.300 -0.175 0.000 3.276 436 C HA 0.818 5.279 4.460 0.001 0.000 0.370 436 C C -1.204 173.869 174.990 0.139 0.000 1.624 436 C CA -1.301 57.682 59.018 -0.057 0.000 1.179 436 C CB 0.660 28.378 27.740 -0.036 0.000 1.909 436 C HN 0.687 nan 8.230 nan 0.000 0.434 437 F N 1.035 120.951 119.950 -0.056 0.000 2.581 437 F HA 0.790 5.318 4.527 0.002 0.000 0.311 437 F C -0.416 175.243 175.800 -0.236 0.000 1.113 437 F CA 0.092 58.020 58.000 -0.119 0.000 0.935 437 F CB 1.637 40.432 39.000 -0.342 0.000 1.232 437 F HN 1.288 nan 8.300 nan 0.000 0.445 438 A N 3.990 126.040 122.820 -1.283 0.000 2.414 438 A HA 0.777 5.097 4.320 0.001 0.000 0.306 438 A C -1.711 174.976 177.584 -1.496 0.000 1.054 438 A CA -0.631 50.700 52.037 -1.178 0.000 0.724 438 A CB 1.318 19.766 19.000 -0.920 0.000 1.267 438 A HN 1.132 nan 8.150 nan 0.000 0.418 439 C N 3.174 121.814 119.300 -1.100 0.000 2.551 439 C HA 0.760 5.221 4.460 0.001 0.000 0.332 439 C C -1.235 173.585 174.990 -0.283 0.000 1.139 439 C CA -0.540 58.063 59.018 -0.693 0.000 1.328 439 C CB -0.483 26.914 27.740 -0.571 0.000 1.903 439 C HN 0.705 nan 8.230 nan 0.000 0.459 440 I N 6.663 127.100 120.570 -0.222 0.000 2.389 440 I HA 0.418 4.589 4.170 0.001 0.000 0.288 440 I C -0.593 175.517 176.117 -0.012 0.000 0.999 440 I CA -0.375 60.865 61.300 -0.100 0.000 1.129 440 I CB 1.418 39.235 38.000 -0.305 0.000 1.288 440 I HN 0.465 nan 8.210 nan 0.000 0.444 441 L N 7.406 128.670 121.223 0.068 0.000 2.287 441 L HA 0.566 4.907 4.340 0.001 0.000 0.287 441 L C -0.753 176.162 176.870 0.074 0.000 1.022 441 L CA -0.556 54.334 54.840 0.084 0.000 0.814 441 L CB 1.251 43.382 42.059 0.120 0.000 1.217 441 L HN 0.428 nan 8.230 nan 0.000 0.420 442 L N 3.450 124.713 121.223 0.067 0.000 2.342 442 L HA 0.695 5.036 4.340 0.001 0.000 0.276 442 L C -0.125 176.803 176.870 0.096 0.000 0.997 442 L CA -0.014 54.861 54.840 0.059 0.000 0.838 442 L CB 1.622 43.700 42.059 0.031 0.000 1.224 442 L HN 0.704 nan 8.230 nan 0.000 0.416 443 S N 0.371 116.132 115.700 0.102 0.000 2.654 443 S HA 0.401 4.872 4.470 0.001 0.000 0.267 443 S C -1.310 173.317 174.600 0.045 0.000 1.151 443 S CA -0.722 57.588 58.200 0.184 0.000 0.873 443 S CB 1.064 64.464 63.200 0.334 0.000 1.181 443 S HN 0.596 nan 8.310 nan 0.000 0.489 444 H N -0.028 119.073 119.070 0.052 0.000 2.544 444 H HA 0.639 5.195 4.556 0.000 0.000 0.365 444 H C 0.584 176.036 175.328 0.205 0.000 1.268 444 H CA 0.756 56.737 56.048 -0.111 0.000 1.400 444 H CB 1.069 30.416 29.762 -0.692 0.000 1.538 444 H HN 0.912 nan 8.280 nan 0.000 0.597 445 G N 0.113 109.139 108.800 0.376 0.000 2.576 445 G HA2 0.414 4.374 3.960 0.001 0.000 0.290 445 G HA3 0.414 4.374 3.960 0.001 0.000 0.290 445 G C -1.328 173.719 174.900 0.245 0.000 1.442 445 G CA -0.623 44.677 45.100 0.333 0.000 0.792 445 G HN 0.512 nan 8.290 nan 0.000 0.491 446 E N -0.612 119.668 120.200 0.134 0.000 2.445 446 E HA 0.291 4.642 4.350 0.001 0.000 0.273 446 E C -0.854 175.764 176.600 0.030 0.000 0.961 446 E CA -0.891 55.556 56.400 0.079 0.000 0.807 446 E CB 2.552 32.286 29.700 0.056 0.000 1.362 446 E HN 0.513 nan 8.360 nan 0.000 0.453 447 E N 0.866 121.076 120.200 0.017 0.000 2.585 447 E HA -0.133 4.218 4.350 0.001 0.000 0.252 447 E C -0.503 176.090 176.600 -0.012 0.000 0.981 447 E CA 0.895 57.298 56.400 0.004 0.000 0.943 447 E CB -0.250 29.451 29.700 0.001 0.000 0.923 447 E HN 0.563 nan 8.360 nan 0.000 0.486 448 N N 0.390 119.083 118.700 -0.012 0.000 2.936 448 N HA -0.248 4.493 4.740 0.001 0.000 0.236 448 N C -0.699 174.789 175.510 -0.035 0.000 0.930 448 N CA 0.640 53.675 53.050 -0.026 0.000 0.966 448 N CB -0.864 37.604 38.487 -0.031 0.000 1.090 448 N HN 0.284 nan 8.380 nan 0.000 0.592 449 V N -2.131 117.762 119.914 -0.034 0.000 3.040 449 V HA 0.849 4.970 4.120 0.001 0.000 0.312 449 V C -0.278 175.800 176.094 -0.028 0.000 1.115 449 V CA -1.028 61.237 62.300 -0.058 0.000 0.998 449 V CB 2.689 34.440 31.823 -0.120 0.000 1.042 449 V HN 0.128 nan 8.190 nan 0.000 0.433 450 I N 1.431 121.987 120.570 -0.022 0.000 2.730 450 I HA 0.610 4.781 4.170 0.001 0.000 0.298 450 I C -1.373 174.788 176.117 0.074 0.000 1.089 450 I CA -0.945 60.400 61.300 0.074 0.000 1.041 450 I CB 2.303 40.366 38.000 0.104 0.000 1.235 450 I HN 0.798 nan 8.210 nan 0.000 0.423 451 Y N 4.345 124.732 120.300 0.145 0.000 2.319 451 Y HA 0.523 5.074 4.550 0.002 0.000 0.328 451 Y C 0.921 177.014 175.900 0.321 0.000 1.133 451 Y CA 0.267 58.498 58.100 0.218 0.000 1.265 451 Y CB 1.466 40.051 38.460 0.209 0.000 1.218 451 Y HN 0.570 nan 8.280 nan 0.000 0.508 452 G N 1.685 110.735 108.800 0.417 0.000 2.552 452 G HA2 0.272 4.233 3.960 0.001 0.000 0.318 452 G HA3 0.272 4.233 3.960 0.001 0.000 0.318 452 G C 0.259 175.374 174.900 0.358 0.000 1.240 452 G CA -0.872 44.392 45.100 0.273 0.000 1.002 452 G HN 0.747 nan 8.290 nan 0.000 0.493 453 K N -1.390 119.072 120.400 0.105 0.000 2.288 453 K HA -0.036 4.285 4.320 0.001 0.000 0.201 453 K C 0.657 177.384 176.600 0.211 0.000 1.048 453 K CA 1.738 58.057 56.287 0.053 0.000 0.956 453 K CB 0.113 32.526 32.500 -0.146 0.000 0.746 453 K HN 0.392 nan 8.250 nan 0.000 0.461 454 D N -0.301 120.204 120.400 0.174 0.000 2.395 454 D HA 0.227 4.868 4.640 0.001 0.000 0.213 454 D C 0.707 177.102 176.300 0.159 0.000 1.110 454 D CA 0.115 54.203 54.000 0.146 0.000 0.835 454 D CB 0.901 41.751 40.800 0.082 0.000 0.965 454 D HN 0.347 nan 8.370 nan 0.000 0.505 455 G N -1.160 107.774 108.800 0.223 0.000 2.367 455 G HA2 0.328 4.289 3.960 0.001 0.000 0.272 455 G HA3 0.328 4.289 3.960 0.001 0.000 0.272 455 G C -1.981 172.923 174.900 0.007 0.000 1.271 455 G CA -0.380 44.803 45.100 0.138 0.000 0.893 455 G HN 0.076 nan 8.290 nan 0.000 0.485 456 V N 0.050 119.857 119.914 -0.178 0.000 2.715 456 V HA 0.850 4.971 4.120 0.001 0.000 0.310 456 V C -0.068 175.942 176.094 -0.140 0.000 1.054 456 V CA 0.071 62.181 62.300 -0.318 0.000 0.928 456 V CB 1.884 33.397 31.823 -0.517 0.000 1.007 456 V HN 1.154 nan 8.190 nan 0.000 0.437 457 T N 5.722 120.214 114.554 -0.104 0.000 2.952 457 T HA 0.549 4.900 4.350 0.001 0.000 0.305 457 T C -3.020 171.649 174.700 -0.052 0.000 1.064 457 T CA -1.738 60.331 62.100 -0.052 0.000 1.008 457 T CB 2.191 71.055 68.868 -0.008 0.000 1.078 457 T HN 0.388 nan 8.240 nan 0.000 0.459 458 P HA 0.253 nan 4.420 nan 0.000 0.267 458 P C 0.894 178.163 177.300 -0.051 0.000 1.205 458 P CA -0.034 63.033 63.100 -0.054 0.000 0.765 458 P CB 0.325 31.991 31.700 -0.058 0.000 0.828 459 I N 2.831 123.369 120.570 -0.053 0.000 2.361 459 I HA -0.257 3.914 4.170 0.001 0.000 0.251 459 I C 2.291 178.341 176.117 -0.111 0.000 1.133 459 I CA 1.414 62.675 61.300 -0.066 0.000 1.413 459 I CB -0.311 37.652 38.000 -0.062 0.000 1.073 459 I HN 0.472 nan 8.210 nan 0.000 0.424 460 K N 1.060 121.397 120.400 -0.104 0.000 2.063 460 K HA -0.237 4.084 4.320 0.001 0.000 0.208 460 K C 1.519 178.033 176.600 -0.144 0.000 1.048 460 K CA 1.926 58.139 56.287 -0.123 0.000 0.928 460 K CB -0.046 32.397 32.500 -0.095 0.000 0.713 460 K HN 0.264 nan 8.250 nan 0.000 0.442 461 D N 0.783 121.107 120.400 -0.126 0.000 2.183 461 D HA -0.109 4.532 4.640 0.001 0.000 0.203 461 D C 2.013 178.193 176.300 -0.199 0.000 0.969 461 D CA 0.820 54.719 54.000 -0.169 0.000 0.842 461 D CB 0.020 40.755 40.800 -0.108 0.000 0.957 461 D HN 0.281 nan 8.370 nan 0.000 0.484 462 L N 0.769 121.950 121.223 -0.069 0.000 2.072 462 L HA -0.109 4.232 4.340 0.001 0.000 0.205 462 L C 2.616 179.559 176.870 0.121 0.000 1.079 462 L CA 1.506 56.396 54.840 0.084 0.000 0.752 462 L CB -0.586 41.527 42.059 0.090 0.000 0.906 462 L HN 0.121 nan 8.230 nan 0.000 0.436 463 T N -3.390 111.094 114.554 -0.118 0.000 3.043 463 T HA 0.082 4.433 4.350 0.001 0.000 0.263 463 T C 1.919 176.616 174.700 -0.006 0.000 1.094 463 T CA 0.568 62.544 62.100 -0.207 0.000 1.127 463 T CB -0.083 68.358 68.868 -0.712 0.000 0.905 463 T HN 0.233 nan 8.240 nan 0.000 0.490 464 A N 1.942 124.669 122.820 -0.155 0.000 1.986 464 A HA -0.201 4.120 4.320 0.001 0.000 0.220 464 A C 2.183 179.661 177.584 -0.176 0.000 1.171 464 A CA 1.536 53.467 52.037 -0.177 0.000 0.640 464 A CB -1.108 17.738 19.000 -0.256 0.000 0.811 464 A HN 0.687 nan 8.150 nan 0.000 0.451 465 H N -1.557 117.447 119.070 -0.110 0.000 2.457 465 H HA -0.136 4.421 4.556 0.001 0.000 0.297 465 H C 0.905 175.926 175.328 -0.511 0.000 1.092 465 H CA 1.457 57.294 56.048 -0.352 0.000 1.309 465 H CB -0.297 29.129 29.762 -0.560 0.000 1.382 465 H HN 0.661 nan 8.280 nan 0.000 0.535 466 F N 0.431 120.418 119.950 0.060 0.000 2.660 466 F HA 0.197 4.725 4.527 0.001 0.000 0.302 466 F C 1.252 177.054 175.800 0.002 0.000 1.103 466 F CA -0.352 57.651 58.000 0.003 0.000 1.340 466 F CB 0.063 39.083 39.000 0.032 0.000 1.048 466 F HN -0.227 nan 8.300 nan 0.000 0.551 467 R N 0.242 120.798 120.500 0.093 0.000 2.758 467 R HA 0.041 4.382 4.340 0.001 0.000 0.263 467 R C 1.825 178.153 176.300 0.047 0.000 1.010 467 R CA 0.503 56.636 56.100 0.057 0.000 1.114 467 R CB 0.112 30.416 30.300 0.006 0.000 0.985 467 R HN 0.369 nan 8.270 nan 0.000 0.439 468 G N 1.759 110.589 108.800 0.049 0.000 2.503 468 G HA2 -0.325 3.636 3.960 0.001 0.000 0.221 468 G HA3 -0.325 3.636 3.960 0.001 0.000 0.221 468 G C 0.829 175.745 174.900 0.028 0.000 1.131 468 G CA 1.274 46.400 45.100 0.044 0.000 0.756 468 G HN 0.837 nan 8.290 nan 0.000 0.572 469 D N -0.404 120.006 120.400 0.016 0.000 2.340 469 D HA 0.024 4.665 4.640 0.001 0.000 0.220 469 D C 1.993 178.292 176.300 -0.003 0.000 1.039 469 D CA 0.123 54.128 54.000 0.008 0.000 0.866 469 D CB -0.193 40.609 40.800 0.003 0.000 0.913 469 D HN 0.372 nan 8.370 nan 0.000 0.523 470 R N -0.984 119.509 120.500 -0.011 0.000 2.476 470 R HA 0.260 4.601 4.340 0.001 0.000 0.276 470 R C -0.129 176.143 176.300 -0.047 0.000 0.941 470 R CA -0.062 56.020 56.100 -0.031 0.000 1.088 470 R CB 0.879 31.151 30.300 -0.045 0.000 1.216 470 R HN 0.106 nan 8.270 nan 0.000 0.533 471 C N 1.424 120.709 119.300 -0.025 0.000 3.430 471 C HA 0.293 4.754 4.460 0.001 0.000 0.268 471 C C 0.969 175.973 174.990 0.024 0.000 1.101 471 C CA -0.757 58.250 59.018 -0.018 0.000 1.286 471 C CB -0.120 27.588 27.740 -0.053 0.000 1.795 471 C HN 0.382 nan 8.230 nan 0.000 0.569 472 K N 0.698 121.117 120.400 0.031 0.000 2.209 472 K HA -0.107 4.213 4.320 0.001 0.000 0.204 472 K C 1.892 178.529 176.600 0.062 0.000 1.048 472 K CA 1.955 58.268 56.287 0.043 0.000 0.940 472 K CB 0.010 32.533 32.500 0.038 0.000 0.729 472 K HN 0.853 nan 8.250 nan 0.000 0.451 473 T N -1.315 113.289 114.554 0.082 0.000 3.160 473 T HA 0.055 4.406 4.350 0.001 0.000 0.257 473 T C 1.408 176.161 174.700 0.088 0.000 1.147 473 T CA 0.476 62.641 62.100 0.109 0.000 1.064 473 T CB -0.002 68.957 68.868 0.152 0.000 0.949 473 T HN 0.095 nan 8.240 nan 0.000 0.526 474 L N -0.111 121.137 121.223 0.042 0.000 2.766 474 L HA 0.458 4.798 4.340 0.001 0.000 0.242 474 L C 0.348 177.228 176.870 0.016 0.000 1.136 474 L CA -0.584 54.247 54.840 -0.016 0.000 0.933 474 L CB 0.372 42.381 42.059 -0.084 0.000 1.241 474 L HN 0.249 nan 8.230 nan 0.000 0.522 475 L N 1.491 122.741 121.223 0.046 0.000 2.540 475 L HA -0.064 4.277 4.340 0.001 0.000 0.276 475 L C 0.990 177.909 176.870 0.082 0.000 1.212 475 L CA 1.061 55.939 54.840 0.064 0.000 0.893 475 L CB -0.272 41.825 42.059 0.064 0.000 1.138 475 L HN 0.307 nan 8.230 nan 0.000 0.491 476 E N 0.831 121.094 120.200 0.105 0.000 3.496 476 E HA -0.262 4.088 4.350 0.001 0.000 0.300 476 E C -0.459 176.251 176.600 0.183 0.000 0.877 476 E CA 0.897 57.395 56.400 0.164 0.000 1.050 476 E CB -0.969 28.824 29.700 0.156 0.000 1.532 476 E HN 0.662 nan 8.360 nan 0.000 0.447 477 K N 0.861 121.291 120.400 0.050 0.000 2.259 477 K HA 0.387 4.708 4.320 0.001 0.000 0.252 477 K C -2.566 173.894 176.600 -0.233 0.000 0.936 477 K CA -2.074 54.143 56.287 -0.117 0.000 0.810 477 K CB 1.831 34.243 32.500 -0.145 0.000 1.143 477 K HN -0.163 nan 8.250 nan 0.000 0.427 478 P HA 0.061 nan 4.420 nan 0.000 0.271 478 P C -1.293 175.910 177.300 -0.162 0.000 1.220 478 P CA -0.130 62.712 63.100 -0.430 0.000 0.768 478 P CB 0.550 31.842 31.700 -0.680 0.000 0.848 479 K N 3.694 124.059 120.400 -0.059 0.000 2.464 479 K HA 0.428 4.749 4.320 0.001 0.000 0.252 479 K C -0.326 176.227 176.600 -0.078 0.000 1.000 479 K CA -0.507 55.777 56.287 -0.006 0.000 0.951 479 K CB 1.005 33.594 32.500 0.148 0.000 1.183 479 K HN 0.423 nan 8.250 nan 0.000 0.445 480 L N 3.490 124.527 121.223 -0.310 0.000 2.289 480 L HA 0.543 4.884 4.340 0.001 0.000 0.285 480 L C -0.646 175.755 176.870 -0.782 0.000 1.049 480 L CA -0.771 53.822 54.840 -0.411 0.000 0.804 480 L CB 0.387 42.287 42.059 -0.265 0.000 1.195 480 L HN 0.382 nan 8.230 nan 0.000 0.428 481 F N 2.460 122.147 119.950 -0.438 0.000 2.499 481 F HA 0.490 5.018 4.527 0.001 0.000 0.333 481 F C -0.464 175.073 175.800 -0.439 0.000 1.138 481 F CA -0.403 57.413 58.000 -0.308 0.000 0.945 481 F CB 1.418 40.323 39.000 -0.159 0.000 1.181 481 F HN 0.143 nan 8.300 nan 0.000 0.435 482 F N 4.452 124.397 119.950 -0.009 0.000 2.411 482 F HA 0.609 5.137 4.527 0.001 0.000 0.352 482 F C -0.093 175.718 175.800 0.018 0.000 1.123 482 F CA -0.926 57.073 58.000 -0.002 0.000 1.044 482 F CB 1.173 40.139 39.000 -0.057 0.000 1.135 482 F HN 0.182 nan 8.300 nan 0.000 0.461 483 I N 3.274 123.943 120.570 0.165 0.000 2.411 483 I HA 0.248 4.418 4.170 0.001 0.000 0.284 483 I C -0.792 175.385 176.117 0.099 0.000 1.012 483 I CA -0.888 60.484 61.300 0.120 0.000 1.119 483 I CB 1.707 39.761 38.000 0.090 0.000 1.261 483 I HN 0.417 nan 8.210 nan 0.000 0.448 484 Q N 6.443 126.295 119.800 0.087 0.000 2.398 484 Q HA 0.803 5.144 4.340 0.001 0.000 0.251 484 Q C -1.161 174.873 176.000 0.057 0.000 0.999 484 Q CA -0.312 55.530 55.803 0.064 0.000 0.874 484 Q CB 1.310 30.077 28.738 0.049 0.000 1.215 484 Q HN 0.783 nan 8.270 nan 0.000 0.470 485 A N 2.376 125.230 122.820 0.056 0.000 2.569 485 A HA 0.512 4.833 4.320 0.001 0.000 0.292 485 A C -0.913 176.711 177.584 0.067 0.000 1.032 485 A CA -0.765 51.311 52.037 0.065 0.000 0.669 485 A CB 0.368 19.428 19.000 0.100 0.000 1.290 485 A HN 0.688 nan 8.150 nan 0.000 0.422 486 C N 0.185 119.534 119.300 0.081 0.000 2.656 486 C HA 0.561 5.022 4.460 0.001 0.000 0.391 486 C C 1.502 176.536 174.990 0.073 0.000 1.300 486 C CA -0.154 58.907 59.018 0.073 0.000 2.302 486 C CB 0.127 27.915 27.740 0.079 0.000 2.655 486 C HN 0.824 nan 8.230 nan 0.000 0.656 487 R N 0.778 121.309 120.500 0.052 0.000 2.616 487 R HA 0.431 4.772 4.340 0.001 0.000 0.427 487 R C 0.348 176.667 176.300 0.032 0.000 1.030 487 R CA 0.263 56.387 56.100 0.041 0.000 1.133 487 R CB 0.645 30.963 30.300 0.030 0.000 1.444 487 R HN 1.004 nan 8.270 nan 0.000 0.578 488 G N -0.044 108.779 108.800 0.037 0.000 2.352 488 G HA2 -0.072 3.889 3.960 0.001 0.000 0.283 488 G HA3 -0.072 3.889 3.960 0.001 0.000 0.283 488 G C -0.105 174.810 174.900 0.025 0.000 1.308 488 G CA -0.136 44.981 45.100 0.027 0.000 0.892 488 G HN -0.033 nan 8.290 nan 0.000 0.504 489 T N -1.803 112.761 114.554 0.017 0.000 3.200 489 T HA 0.449 4.800 4.350 0.001 0.000 0.284 489 T C 0.247 174.952 174.700 0.010 0.000 1.009 489 T CA 0.175 62.283 62.100 0.012 0.000 0.907 489 T CB 0.287 69.159 68.868 0.007 0.000 1.120 489 T HN 0.489 nan 8.240 nan 0.000 0.534 490 E N 1.316 121.522 120.200 0.011 0.000 2.366 490 E HA 0.508 4.859 4.350 0.001 0.000 0.266 490 E C -0.698 175.908 176.600 0.010 0.000 1.051 490 E CA -0.418 55.987 56.400 0.009 0.000 0.884 490 E CB 1.179 30.884 29.700 0.009 0.000 1.006 490 E HN 0.381 nan 8.360 nan 0.000 0.417 491 L N 1.788 123.016 121.223 0.008 0.000 2.334 491 L HA 0.315 4.656 4.340 0.001 0.000 0.276 491 L C -0.145 176.729 176.870 0.008 0.000 1.014 491 L CA -0.760 54.085 54.840 0.008 0.000 0.815 491 L CB 1.562 43.625 42.059 0.007 0.000 1.268 491 L HN 0.447 nan 8.230 nan 0.000 0.428 492 D N 1.703 122.108 120.400 0.009 0.000 2.412 492 D HA 0.093 4.734 4.640 0.001 0.000 0.224 492 D C -0.035 176.270 176.300 0.007 0.000 1.093 492 D CA -0.245 53.760 54.000 0.008 0.000 0.850 492 D CB 1.386 42.192 40.800 0.010 0.000 1.046 492 D HN 0.491 nan 8.370 nan 0.000 0.507 493 D N 2.669 123.072 120.400 0.006 0.000 2.269 493 D HA 0.083 4.723 4.640 0.001 0.000 0.208 493 D C 1.316 177.619 176.300 0.006 0.000 0.963 493 D CA 0.680 54.684 54.000 0.006 0.000 0.864 493 D CB 0.187 40.989 40.800 0.005 0.000 0.936 493 D HN 0.733 nan 8.370 nan 0.000 0.505 494 G N 0.570 109.373 108.800 0.006 0.000 2.795 494 G HA2 -0.099 3.862 3.960 0.001 0.000 0.664 494 G HA3 -0.099 3.862 3.960 0.001 0.000 0.664 494 G C -0.807 174.096 174.900 0.005 0.000 1.381 494 G CA -0.182 44.921 45.100 0.006 0.000 0.853 494 G HN 0.264 nan 8.290 nan 0.000 0.545 495 I N -1.043 119.530 120.570 0.005 0.000 3.458 495 I HA 0.831 5.002 4.170 0.001 0.000 0.316 495 I C -0.209 175.911 176.117 0.004 0.000 1.202 495 I CA 0.902 62.205 61.300 0.004 0.000 0.929 495 I CB 1.802 39.805 38.000 0.004 0.000 1.340 495 I HN 2.219 nan 8.210 nan 0.000 0.481 496 Q N 0.000 119.802 119.800 0.004 0.000 2.315 496 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 496 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481