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 3iug_1_B DATA FIRST_RESID 368 DATA SEQUENCE RVFGCDLGEH LLNSGFEVPQ VLQSCTAFIE RYGIVDGIYR LSGVASNIQR DATA SEQUENCE LRHEFDSEHV PDLTKEPYVQ DIHSVGSLCK LYFRELPNPL LTYQLYEKFS DATA SEQUENCE DAVSAATDEE RLIKIHDVIQ QLPPPHYRTL EFLMRHLSLL ADYCSITNMH DATA SEQUENCE AKNLAIVWAP NLLRSXXXXX XXXXXXXXXX XVRIQSVVVE FILNHVDVLF DATA SEQUENCE SG 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 368 R HA 0.000 nan 4.340 nan 0.000 0.208 368 R C 0.000 176.354 176.300 0.090 0.000 0.893 368 R CA 0.000 56.150 56.100 0.083 0.000 0.921 368 R CB 0.000 30.341 30.300 0.068 0.000 0.687 369 V N 0.839 120.804 119.914 0.085 0.000 2.854 369 V HA 0.418 4.538 4.120 -0.000 0.000 0.236 369 V C 0.667 176.699 176.094 -0.103 0.000 1.157 369 V CA 0.446 62.691 62.300 -0.091 0.000 1.187 369 V CB 0.048 31.825 31.823 -0.076 0.000 0.949 369 V HN 0.705 nan 8.190 nan 0.000 0.488 370 F N 1.562 121.490 119.950 -0.036 0.000 2.506 370 F HA 0.505 5.032 4.527 -0.000 0.000 0.371 370 F C 1.439 177.185 175.800 -0.091 0.000 1.078 370 F CA 1.242 59.209 58.000 -0.056 0.000 1.195 370 F CB 0.667 39.660 39.000 -0.012 0.000 1.099 370 F HN 0.298 nan 8.300 nan 0.000 0.548 371 G N 1.664 110.420 108.800 -0.073 0.000 2.176 371 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 371 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 371 G C 0.066 174.925 174.900 -0.068 0.000 0.979 371 G CA -0.187 44.877 45.100 -0.060 0.000 0.641 371 G HN 0.822 nan 8.290 nan 0.000 0.530 372 C N 1.279 120.523 119.300 -0.094 0.000 2.527 372 C HA 0.561 5.021 4.460 -0.000 0.000 0.396 372 C C 1.107 176.058 174.990 -0.065 0.000 1.289 372 C CA -0.327 58.666 59.018 -0.042 0.000 2.047 372 C CB -0.010 27.733 27.740 0.004 0.000 2.568 372 C HN 0.620 nan 8.230 nan 0.000 0.573 373 D N 3.248 123.646 120.400 -0.003 0.000 2.571 373 D HA -0.044 4.596 4.640 -0.000 0.000 0.231 373 D C 1.014 177.335 176.300 0.035 0.000 1.133 373 D CA 0.054 54.065 54.000 0.019 0.000 0.862 373 D CB 0.628 41.466 40.800 0.064 0.000 1.179 373 D HN 0.538 nan 8.370 nan 0.000 0.474 374 L N 4.696 125.917 121.223 -0.004 0.000 1.989 374 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 374 L C 2.135 179.042 176.870 0.061 0.000 1.071 374 L CA 2.586 57.414 54.840 -0.019 0.000 0.749 374 L CB -1.136 40.775 42.059 -0.248 0.000 0.890 374 L HN 0.693 nan 8.230 nan 0.000 0.431 375 G N -1.289 107.565 108.800 0.090 0.000 2.446 375 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 375 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 375 G C 1.432 176.384 174.900 0.086 0.000 1.168 375 G CA 0.843 46.008 45.100 0.109 0.000 0.771 375 G HN 0.568 nan 8.290 nan 0.000 0.551 376 E N -0.359 119.897 120.200 0.093 0.000 2.085 376 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 376 E C 2.199 178.856 176.600 0.096 0.000 0.994 376 E CA 1.237 57.686 56.400 0.082 0.000 0.801 376 E CB -0.241 29.507 29.700 0.080 0.000 0.743 376 E HN 0.624 nan 8.360 nan 0.000 0.453 377 H N 0.762 119.846 119.070 0.023 0.000 2.353 377 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 377 H C 1.882 177.229 175.328 0.032 0.000 1.090 377 H CA 1.381 57.444 56.048 0.025 0.000 1.327 377 H CB -0.112 29.662 29.762 0.020 0.000 1.383 377 H HN 0.049 nan 8.280 nan 0.000 0.508 378 L N -0.440 120.744 121.223 -0.066 0.000 2.240 378 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 378 L C 2.349 179.171 176.870 -0.081 0.000 1.106 378 L CA 0.354 55.123 54.840 -0.119 0.000 0.793 378 L CB -0.196 41.855 42.059 -0.015 0.000 0.927 378 L HN 0.289 nan 8.230 nan 0.000 0.446 379 L N -0.242 120.959 121.223 -0.037 0.000 2.027 379 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 379 L C 2.370 179.209 176.870 -0.052 0.000 1.074 379 L CA 0.997 55.819 54.840 -0.030 0.000 0.745 379 L CB -0.579 41.480 42.059 0.000 0.000 0.898 379 L HN 0.351 nan 8.230 nan 0.000 0.433 380 N N -0.058 118.609 118.700 -0.056 0.000 2.036 380 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 380 N C 2.054 177.507 175.510 -0.095 0.000 1.037 380 N CA 2.001 55.017 53.050 -0.057 0.000 0.855 380 N CB -0.550 37.924 38.487 -0.022 0.000 1.033 380 N HN 0.389 nan 8.380 nan 0.000 0.423 381 S N -1.269 114.329 115.700 -0.170 0.000 2.446 381 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 381 S C 1.662 176.141 174.600 -0.203 0.000 1.016 381 S CA 1.123 59.248 58.200 -0.126 0.000 0.943 381 S CB 0.010 63.159 63.200 -0.084 0.000 0.786 381 S HN 0.512 nan 8.310 nan 0.000 0.508 382 G N 0.357 109.049 108.800 -0.180 0.000 2.245 382 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 382 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 382 G C 0.026 174.781 174.900 -0.242 0.000 0.985 382 G CA 0.435 45.400 45.100 -0.224 0.000 0.625 382 G HN 0.530 nan 8.290 nan 0.000 0.536 383 F N 0.999 120.882 119.950 -0.112 0.000 2.406 383 F HA 0.470 4.996 4.527 -0.000 0.000 0.327 383 F C 1.790 177.532 175.800 -0.096 0.000 1.153 383 F CA -0.137 57.801 58.000 -0.102 0.000 1.218 383 F CB 0.543 39.465 39.000 -0.129 0.000 1.215 383 F HN -0.100 nan 8.300 nan 0.000 0.570 384 E N 0.512 120.791 120.200 0.132 0.000 2.072 384 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 384 E C 0.340 176.943 176.600 0.005 0.000 0.982 384 E CA 0.949 57.382 56.400 0.055 0.000 0.803 384 E CB -0.148 29.588 29.700 0.060 0.000 0.755 384 E HN 0.366 nan 8.360 nan 0.000 0.453 385 V N -2.349 117.513 119.914 -0.086 0.000 3.141 385 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 385 V C -2.904 173.040 176.094 -0.250 0.000 1.157 385 V CA -2.948 59.235 62.300 -0.195 0.000 1.041 385 V CB 1.895 33.471 31.823 -0.412 0.000 1.071 385 V HN -0.249 nan 8.190 nan 0.000 0.441 386 P HA 0.175 nan 4.420 nan 0.000 0.268 386 P C 0.198 177.210 177.300 -0.480 0.000 1.204 386 P CA 0.327 63.252 63.100 -0.291 0.000 0.768 386 P CB 0.783 32.177 31.700 -0.509 0.000 0.842 387 Q N 3.977 123.471 119.800 -0.510 0.000 2.152 387 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 387 Q C 1.669 177.407 176.000 -0.436 0.000 0.985 387 Q CA 1.831 57.267 55.803 -0.612 0.000 0.863 387 Q CB -1.309 27.016 28.738 -0.689 0.000 0.904 387 Q HN 0.264 nan 8.270 nan 0.000 0.422 388 V N -0.117 119.472 119.914 -0.541 0.000 2.407 388 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 388 V C 2.082 177.769 176.094 -0.680 0.000 1.055 388 V CA 1.764 63.529 62.300 -0.891 0.000 1.049 388 V CB -0.430 30.693 31.823 -1.166 0.000 0.662 388 V HN 0.548 nan 8.190 nan 0.000 0.455 389 L N 0.318 121.176 121.223 -0.608 0.000 2.017 389 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 389 L C 2.472 179.217 176.870 -0.209 0.000 1.073 389 L CA 2.203 56.843 54.840 -0.334 0.000 0.745 389 L CB -0.838 41.050 42.059 -0.286 0.000 0.894 389 L HN 0.420 nan 8.230 nan 0.000 0.432 390 Q N -1.055 118.551 119.800 -0.324 0.000 2.084 390 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 390 Q C 2.259 178.248 176.000 -0.018 0.000 0.978 390 Q CA 1.833 57.539 55.803 -0.161 0.000 0.844 390 Q CB -0.224 28.350 28.738 -0.273 0.000 0.898 390 Q HN 0.535 nan 8.270 nan 0.000 0.426 391 S N 0.239 115.891 115.700 -0.079 0.000 2.356 391 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 391 S C 2.131 176.773 174.600 0.069 0.000 1.032 391 S CA 1.095 59.315 58.200 0.033 0.000 1.005 391 S CB -0.267 63.015 63.200 0.137 0.000 0.867 391 S HN 0.452 nan 8.310 nan 0.000 0.449 392 C N 1.640 120.925 119.300 -0.025 0.000 2.446 392 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 392 C C 3.242 178.311 174.990 0.132 0.000 1.275 392 C CA 1.325 60.381 59.018 0.063 0.000 1.727 392 C CB -1.670 26.088 27.740 0.030 0.000 2.010 392 C HN 0.832 nan 8.230 nan 0.000 0.486 393 T N 0.231 114.795 114.554 0.016 0.000 2.777 393 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 393 T C 1.968 176.722 174.700 0.090 0.000 1.040 393 T CA 1.585 63.593 62.100 -0.153 0.000 1.141 393 T CB -0.506 68.153 68.868 -0.349 0.000 0.868 393 T HN 0.471 nan 8.240 nan 0.000 0.444 394 A N 1.011 123.921 122.820 0.149 0.000 1.902 394 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 394 A C 2.073 179.798 177.584 0.235 0.000 1.181 394 A CA 1.483 53.626 52.037 0.176 0.000 0.623 394 A CB -1.197 17.909 19.000 0.177 0.000 0.818 394 A HN 0.524 nan 8.150 nan 0.000 0.443 395 F N 0.686 120.722 119.950 0.143 0.000 2.095 395 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 395 F C 1.953 177.879 175.800 0.210 0.000 1.104 395 F CA 1.847 59.968 58.000 0.201 0.000 1.232 395 F CB -0.245 38.808 39.000 0.089 0.000 0.987 395 F HN 0.183 nan 8.300 nan 0.000 0.475 396 I N 0.236 120.906 120.570 0.166 0.000 2.226 396 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 396 I C 2.213 178.303 176.117 -0.044 0.000 1.100 396 I CA 1.634 62.953 61.300 0.032 0.000 1.374 396 I CB -0.573 37.543 38.000 0.194 0.000 1.057 396 I HN 0.200 nan 8.210 nan 0.000 0.413 397 E N 0.164 120.399 120.200 0.059 0.000 2.204 397 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 397 E C 2.227 178.741 176.600 -0.143 0.000 0.990 397 E CA 0.896 57.299 56.400 0.004 0.000 0.821 397 E CB 0.025 29.780 29.700 0.092 0.000 0.750 397 E HN 0.356 nan 8.360 nan 0.000 0.477 398 R N -0.838 119.544 120.500 -0.196 0.000 2.123 398 R HA 0.016 4.356 4.340 -0.000 0.000 0.209 398 R C 1.110 176.989 176.300 -0.702 0.000 1.078 398 R CA 0.665 56.503 56.100 -0.437 0.000 1.028 398 R CB 0.300 30.310 30.300 -0.483 0.000 0.939 398 R HN 0.141 nan 8.270 nan 0.000 0.463 399 Y N -2.180 117.836 120.300 -0.473 0.000 2.442 399 Y HA 0.387 4.937 4.550 -0.000 0.000 0.250 399 Y C 1.377 176.955 175.900 -0.536 0.000 1.113 399 Y CA 0.125 57.883 58.100 -0.571 0.000 1.273 399 Y CB 1.406 39.311 38.460 -0.926 0.000 1.138 399 Y HN 0.136 nan 8.280 nan 0.000 0.522 400 G N 0.133 108.707 108.800 -0.376 0.000 3.899 400 G HA2 0.220 4.180 3.960 -0.000 0.000 0.293 400 G HA3 0.220 4.180 3.960 -0.000 0.000 0.293 400 G C -0.039 174.713 174.900 -0.246 0.000 1.054 400 G CA -0.119 44.810 45.100 -0.284 0.000 0.846 400 G HN 0.025 nan 8.290 nan 0.000 0.525 401 I N 2.969 123.354 120.570 -0.309 0.000 2.270 401 I HA 0.179 4.349 4.170 -0.000 0.000 0.300 401 I C 0.341 176.322 176.117 -0.227 0.000 1.186 401 I CA -0.446 60.639 61.300 -0.359 0.000 1.431 401 I CB -0.549 37.046 38.000 -0.676 0.000 1.485 401 I HN 0.017 nan 8.210 nan 0.000 0.650 402 V N 1.549 121.382 119.914 -0.134 0.000 2.962 402 V HA 0.562 4.682 4.120 -0.000 0.000 0.313 402 V C -0.172 175.932 176.094 0.016 0.000 1.099 402 V CA -1.143 61.126 62.300 -0.052 0.000 0.971 402 V CB 2.323 34.123 31.823 -0.038 0.000 1.028 402 V HN 0.413 nan 8.190 nan 0.000 0.430 403 D N 2.356 122.777 120.400 0.034 0.000 2.586 403 D HA 0.365 5.005 4.640 -0.000 0.000 0.234 403 D C 1.337 177.691 176.300 0.090 0.000 1.132 403 D CA 2.392 56.421 54.000 0.050 0.000 0.860 403 D CB 0.527 41.350 40.800 0.040 0.000 1.159 403 D HN 1.836 nan 8.370 nan 0.000 0.490 404 G N 3.243 112.086 108.800 0.071 0.000 2.148 404 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 404 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 404 G C 0.555 175.525 174.900 0.116 0.000 0.981 404 G CA 0.028 45.162 45.100 0.056 0.000 0.670 404 G HN 0.699 nan 8.290 nan 0.000 0.528 405 I N 0.073 120.745 120.570 0.170 0.000 2.826 405 I HA 0.274 4.444 4.170 -0.000 0.000 0.295 405 I C 1.499 177.719 176.117 0.172 0.000 1.213 405 I CA 0.816 62.194 61.300 0.131 0.000 1.436 405 I CB -0.283 37.701 38.000 -0.027 0.000 1.348 405 I HN 0.525 nan 8.210 nan 0.000 0.570 406 Y N 3.718 124.153 120.300 0.225 0.000 4.893 406 Y HA -0.359 4.191 4.550 -0.000 0.000 0.257 406 Y C 1.938 177.859 175.900 0.036 0.000 0.958 406 Y CA 1.604 59.785 58.100 0.134 0.000 1.897 406 Y CB -1.732 36.842 38.460 0.191 0.000 1.352 406 Y HN 0.726 nan 8.280 nan 0.000 0.499 407 R N 0.615 121.206 120.500 0.152 0.000 2.074 407 R HA 0.185 4.525 4.340 -0.000 0.000 0.218 407 R C 0.588 176.871 176.300 -0.030 0.000 1.137 407 R CA 0.459 56.590 56.100 0.052 0.000 0.998 407 R CB -0.005 30.320 30.300 0.041 0.000 0.895 407 R HN 0.269 nan 8.270 nan 0.000 0.442 408 L N 1.676 122.810 121.223 -0.148 0.000 2.452 408 L HA 0.136 4.476 4.340 -0.000 0.000 0.267 408 L C -0.064 176.704 176.870 -0.170 0.000 1.188 408 L CA -0.119 54.544 54.840 -0.296 0.000 0.821 408 L CB 1.510 43.108 42.059 -0.769 0.000 1.102 408 L HN 0.146 nan 8.230 nan 0.000 0.470 409 S N 0.105 115.750 115.700 -0.093 0.000 2.537 409 S HA 0.607 5.077 4.470 -0.000 0.000 0.301 409 S C 0.261 174.896 174.600 0.058 0.000 1.092 409 S CA -0.600 57.606 58.200 0.009 0.000 1.048 409 S CB 1.842 65.043 63.200 0.003 0.000 1.053 409 S HN 0.767 nan 8.310 nan 0.000 0.501 410 G N 0.488 109.348 108.800 0.100 0.000 2.621 410 G HA2 0.462 4.422 3.960 -0.000 0.000 0.271 410 G HA3 0.462 4.422 3.960 -0.000 0.000 0.271 410 G C -0.514 174.422 174.900 0.061 0.000 1.236 410 G CA -0.483 44.681 45.100 0.106 0.000 0.958 410 G HN 0.584 nan 8.290 nan 0.000 0.512 411 V N 1.046 120.992 119.914 0.054 0.000 2.530 411 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 411 V C 1.653 177.762 176.094 0.024 0.000 1.048 411 V CA 0.284 62.604 62.300 0.033 0.000 0.997 411 V CB 0.765 32.606 31.823 0.029 0.000 0.987 411 V HN 0.986 nan 8.190 nan 0.000 0.477 412 A N 4.292 127.120 122.820 0.014 0.000 1.917 412 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 412 A C 2.418 180.002 177.584 0.000 0.000 1.182 412 A CA 2.489 54.530 52.037 0.006 0.000 0.633 412 A CB -0.716 18.285 19.000 0.001 0.000 0.819 412 A HN 1.115 nan 8.150 nan 0.000 0.448 413 S N 0.053 115.753 115.700 0.000 0.000 2.402 413 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 413 S C 1.672 176.274 174.600 0.004 0.000 1.021 413 S CA 1.458 59.655 58.200 -0.005 0.000 0.974 413 S CB -0.602 62.594 63.200 -0.008 0.000 0.800 413 S HN 0.558 nan 8.310 nan 0.000 0.484 414 N N 1.829 120.540 118.700 0.018 0.000 2.216 414 N HA 0.194 4.934 4.740 -0.000 0.000 0.183 414 N C 1.672 177.204 175.510 0.037 0.000 1.017 414 N CA 1.238 54.312 53.050 0.039 0.000 0.861 414 N CB -0.542 37.976 38.487 0.051 0.000 0.986 414 N HN 0.487 nan 8.380 nan 0.000 0.428 415 I N 1.059 121.641 120.570 0.020 0.000 2.179 415 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 415 I C 2.202 178.296 176.117 -0.038 0.000 1.088 415 I CA 1.006 62.307 61.300 0.001 0.000 1.357 415 I CB -0.195 37.808 38.000 0.004 0.000 1.051 415 I HN 0.073 nan 8.210 nan 0.000 0.409 416 Q N 0.691 120.469 119.800 -0.037 0.000 2.096 416 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 416 Q C 2.642 178.628 176.000 -0.024 0.000 0.982 416 Q CA 2.346 58.117 55.803 -0.052 0.000 0.850 416 Q CB -0.720 27.994 28.738 -0.040 0.000 0.901 416 Q HN 0.629 nan 8.270 nan 0.000 0.422 417 R N 0.933 121.435 120.500 0.005 0.000 2.081 417 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 417 R C 2.375 178.712 176.300 0.062 0.000 1.131 417 R CA 1.465 57.590 56.100 0.042 0.000 0.960 417 R CB -1.435 28.907 30.300 0.069 0.000 0.856 417 R HN 0.322 nan 8.270 nan 0.000 0.436 418 L N -0.309 120.931 121.223 0.028 0.000 2.056 418 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 418 L C 3.072 179.972 176.870 0.050 0.000 1.078 418 L CA 1.854 56.693 54.840 -0.001 0.000 0.749 418 L CB -0.393 41.668 42.059 0.004 0.000 0.901 418 L HN 0.461 nan 8.230 nan 0.000 0.433 419 R N -0.792 119.650 120.500 -0.097 0.000 2.094 419 R HA -0.270 4.070 4.340 -0.000 0.000 0.239 419 R C 2.551 178.757 176.300 -0.156 0.000 1.137 419 R CA 1.940 57.808 56.100 -0.387 0.000 0.943 419 R CB -0.529 29.420 30.300 -0.585 0.000 0.850 419 R HN 0.425 nan 8.270 nan 0.000 0.433 420 H N 0.127 119.116 119.070 -0.134 0.000 2.319 420 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 420 H C 1.569 176.872 175.328 -0.041 0.000 1.097 420 H CA 1.967 57.974 56.048 -0.069 0.000 1.285 420 H CB 0.226 29.956 29.762 -0.053 0.000 1.368 420 H HN 0.285 nan 8.280 nan 0.000 0.495 421 E N 0.246 120.415 120.200 -0.052 0.000 2.077 421 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 421 E C 2.310 178.764 176.600 -0.243 0.000 0.989 421 E CA 0.645 56.936 56.400 -0.181 0.000 0.800 421 E CB -0.646 28.907 29.700 -0.245 0.000 0.746 421 E HN 0.457 nan 8.360 nan 0.000 0.452 422 F N 1.449 121.353 119.950 -0.076 0.000 2.293 422 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 422 F C 2.027 177.845 175.800 0.030 0.000 1.086 422 F CA 0.937 58.934 58.000 -0.006 0.000 1.375 422 F CB -0.022 39.041 39.000 0.104 0.000 1.045 422 F HN -0.062 nan 8.300 nan 0.000 0.516 423 D N -1.023 119.467 120.400 0.151 0.000 2.277 423 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 423 D C 1.564 177.847 176.300 -0.029 0.000 0.962 423 D CA 0.817 54.869 54.000 0.086 0.000 0.865 423 D CB 0.001 40.815 40.800 0.023 0.000 0.939 423 D HN 0.046 nan 8.370 nan 0.000 0.510 424 S N -0.511 115.111 115.700 -0.129 0.000 2.583 424 S HA 0.255 4.725 4.470 -0.000 0.000 0.239 424 S C 0.869 175.419 174.600 -0.083 0.000 0.966 424 S CA 0.681 58.778 58.200 -0.172 0.000 0.973 424 S CB 0.388 63.370 63.200 -0.363 0.000 0.794 424 S HN 0.406 nan 8.310 nan 0.000 0.463 425 E N -1.607 118.575 120.200 -0.031 0.000 3.628 425 E HA -0.256 4.093 4.350 -0.000 0.000 0.309 425 E C -0.019 176.562 176.600 -0.031 0.000 0.839 425 E CA 1.501 57.898 56.400 -0.005 0.000 1.123 425 E CB -2.830 26.870 29.700 0.001 0.000 1.568 425 E HN 1.108 nan 8.360 nan 0.000 0.440 426 H N -2.432 116.588 119.070 -0.083 0.000 2.502 426 H HA 0.991 5.547 4.556 -0.000 0.000 0.338 426 H C 0.509 175.707 175.328 -0.217 0.000 1.155 426 H CA 0.072 56.044 56.048 -0.127 0.000 1.237 426 H CB 1.917 31.593 29.762 -0.144 0.000 1.534 426 H HN 1.757 nan 8.280 nan 0.000 0.523 427 V N 2.817 122.601 119.914 -0.217 0.000 2.289 427 V HA 0.475 4.595 4.120 -0.000 0.000 0.272 427 V C -2.219 173.663 176.094 -0.352 0.000 1.026 427 V CA -1.867 60.248 62.300 -0.308 0.000 0.807 427 V CB 0.678 32.429 31.823 -0.119 0.000 1.044 427 V HN 0.817 nan 8.190 nan 0.000 0.443 428 P HA 0.186 nan 4.420 nan 0.000 0.268 428 P C -0.823 176.307 177.300 -0.284 0.000 1.205 428 P CA 0.119 62.957 63.100 -0.437 0.000 0.771 428 P CB 1.204 32.446 31.700 -0.764 0.000 0.858 429 D N 2.542 122.885 120.400 -0.095 0.000 2.411 429 D HA 0.089 4.729 4.640 -0.000 0.000 0.225 429 D C 1.114 177.419 176.300 0.008 0.000 1.156 429 D CA -0.252 53.731 54.000 -0.029 0.000 0.874 429 D CB 0.355 41.164 40.800 0.016 0.000 1.034 429 D HN 0.232 nan 8.370 nan 0.000 0.502 430 L N 2.743 123.898 121.223 -0.115 0.000 2.376 430 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 430 L C 2.381 179.166 176.870 -0.141 0.000 1.133 430 L CA 1.025 55.712 54.840 -0.254 0.000 0.816 430 L CB -0.418 41.299 42.059 -0.570 0.000 0.933 430 L HN 0.451 nan 8.230 nan 0.000 0.449 431 T N -2.831 111.690 114.554 -0.055 0.000 3.113 431 T HA 0.049 4.398 4.350 -0.000 0.000 0.263 431 T C 0.756 175.418 174.700 -0.063 0.000 1.143 431 T CA 0.789 62.806 62.100 -0.137 0.000 1.090 431 T CB -0.333 68.468 68.868 -0.111 0.000 0.922 431 T HN 0.255 nan 8.240 nan 0.000 0.521 432 K N 0.957 121.356 120.400 -0.001 0.000 2.221 432 K HA 0.582 4.902 4.320 -0.000 0.000 0.243 432 K C -0.089 176.479 176.600 -0.053 0.000 0.968 432 K CA -0.925 55.355 56.287 -0.013 0.000 0.846 432 K CB 0.594 33.092 32.500 -0.003 0.000 1.141 432 K HN 0.362 nan 8.250 nan 0.000 0.434 433 E N 1.837 121.979 120.200 -0.098 0.000 2.418 433 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 433 E C -1.506 174.872 176.600 -0.369 0.000 1.070 433 E CA -1.419 54.876 56.400 -0.175 0.000 0.931 433 E CB 0.985 30.612 29.700 -0.121 0.000 0.954 433 E HN 0.540 nan 8.360 nan 0.000 0.439 434 P HA 0.019 nan 4.420 nan 0.000 0.255 434 P C 0.251 177.370 177.300 -0.303 0.000 1.301 434 P CA 0.560 63.431 63.100 -0.380 0.000 0.817 434 P CB 0.095 31.576 31.700 -0.364 0.000 1.259 435 Y N -0.744 119.500 120.300 -0.094 0.000 2.301 435 Y HA -0.018 4.532 4.550 -0.000 0.000 0.295 435 Y C 2.601 178.415 175.900 -0.143 0.000 1.119 435 Y CA -0.033 57.977 58.100 -0.150 0.000 1.162 435 Y CB -1.368 36.954 38.460 -0.231 0.000 1.046 435 Y HN -0.210 nan 8.280 nan 0.000 0.538 436 V N 0.674 120.623 119.914 0.058 0.000 2.568 436 V HA -0.281 3.839 4.120 -0.000 0.000 0.253 436 V C 1.522 177.743 176.094 0.213 0.000 1.072 436 V CA 2.134 64.520 62.300 0.142 0.000 1.084 436 V CB -0.237 31.620 31.823 0.057 0.000 0.676 436 V HN 0.515 nan 8.190 nan 0.000 0.469 437 Q N -1.008 118.857 119.800 0.109 0.000 2.360 437 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 437 Q C 0.083 176.136 176.000 0.089 0.000 0.915 437 Q CA 0.221 56.080 55.803 0.093 0.000 0.943 437 Q CB 0.305 29.071 28.738 0.047 0.000 1.064 437 Q HN 0.557 nan 8.270 nan 0.000 0.511 438 D N 0.469 120.929 120.400 0.100 0.000 2.514 438 D HA 0.198 4.838 4.640 -0.000 0.000 0.267 438 D C 0.624 176.975 176.300 0.085 0.000 1.165 438 D CA -0.237 53.810 54.000 0.079 0.000 0.958 438 D CB -0.022 40.819 40.800 0.068 0.000 0.992 438 D HN 0.016 nan 8.370 nan 0.000 0.506 439 I N 1.270 121.868 120.570 0.047 0.000 2.226 439 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 439 I C 1.917 177.985 176.117 -0.081 0.000 1.100 439 I CA 0.853 62.177 61.300 0.039 0.000 1.374 439 I CB -0.072 37.799 38.000 -0.215 0.000 1.057 439 I HN 0.427 nan 8.210 nan 0.000 0.413 440 H N -0.396 118.729 119.070 0.092 0.000 2.495 440 H HA 0.013 4.569 4.556 -0.000 0.000 0.287 440 H C 2.515 177.878 175.328 0.057 0.000 1.033 440 H CA 0.968 57.048 56.048 0.054 0.000 1.307 440 H CB -0.126 29.659 29.762 0.038 0.000 1.401 440 H HN 0.257 nan 8.280 nan 0.000 0.555 441 S N 0.236 116.017 115.700 0.135 0.000 2.382 441 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 441 S C 2.510 177.154 174.600 0.073 0.000 1.027 441 S CA 0.947 59.201 58.200 0.090 0.000 0.991 441 S CB -0.147 63.092 63.200 0.066 0.000 0.823 441 S HN 0.137 nan 8.310 nan 0.000 0.469 442 V N 1.496 121.441 119.914 0.051 0.000 2.307 442 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 442 V C 2.655 178.833 176.094 0.141 0.000 1.045 442 V CA 1.860 64.189 62.300 0.048 0.000 1.024 442 V CB -1.547 30.270 31.823 -0.009 0.000 0.651 442 V HN 0.564 nan 8.190 nan 0.000 0.449 443 G N -0.351 108.526 108.800 0.128 0.000 2.476 443 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 443 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 443 G C 1.853 176.934 174.900 0.302 0.000 1.164 443 G CA 1.351 46.542 45.100 0.152 0.000 0.768 443 G HN 0.511 nan 8.290 nan 0.000 0.560 444 S N 0.111 115.924 115.700 0.189 0.000 2.383 444 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 444 S C 2.162 176.844 174.600 0.136 0.000 1.026 444 S CA 1.027 59.307 58.200 0.134 0.000 0.981 444 S CB -0.231 63.024 63.200 0.093 0.000 0.818 444 S HN 0.268 nan 8.310 nan 0.000 0.472 445 L N 1.090 122.400 121.223 0.145 0.000 2.046 445 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 445 L C 2.485 179.509 176.870 0.257 0.000 1.077 445 L CA 1.537 56.476 54.840 0.165 0.000 0.747 445 L CB -0.825 41.293 42.059 0.100 0.000 0.896 445 L HN 0.440 nan 8.230 nan 0.000 0.432 446 C N -0.133 119.334 119.300 0.278 0.000 2.432 446 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 446 C C 2.819 178.126 174.990 0.528 0.000 1.249 446 C CA 1.250 60.518 59.018 0.416 0.000 1.725 446 C CB -0.815 27.272 27.740 0.579 0.000 2.028 446 C HN 0.550 nan 8.230 nan 0.000 0.477 447 K N -0.063 120.463 120.400 0.210 0.000 2.057 447 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 447 K C 1.825 178.484 176.600 0.098 0.000 1.049 447 K CA 1.319 57.488 56.287 -0.196 0.000 0.931 447 K CB -0.447 31.741 32.500 -0.519 0.000 0.714 447 K HN 0.435 nan 8.250 nan 0.000 0.440 448 L N 0.644 121.960 121.223 0.155 0.000 2.046 448 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 448 L C 2.195 179.198 176.870 0.221 0.000 1.077 448 L CA 1.595 56.546 54.840 0.185 0.000 0.747 448 L CB -0.712 41.471 42.059 0.207 0.000 0.896 448 L HN 0.165 nan 8.230 nan 0.000 0.432 449 Y N -0.505 119.861 120.300 0.109 0.000 2.102 449 Y HA -0.346 4.204 4.550 -0.000 0.000 0.280 449 Y C 2.098 177.740 175.900 -0.430 0.000 1.178 449 Y CA 2.231 60.060 58.100 -0.452 0.000 1.146 449 Y CB -0.622 37.330 38.460 -0.847 0.000 0.968 449 Y HN 0.232 nan 8.280 nan 0.000 0.504 450 F N -0.365 119.534 119.950 -0.084 0.000 2.206 450 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 450 F C 2.553 178.278 175.800 -0.124 0.000 1.090 450 F CA 1.483 59.419 58.000 -0.106 0.000 1.323 450 F CB -0.638 38.476 39.000 0.191 0.000 1.028 450 F HN -0.081 nan 8.300 nan 0.000 0.492 451 R N 1.096 121.648 120.500 0.087 0.000 2.105 451 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 451 R C 1.654 177.941 176.300 -0.022 0.000 1.135 451 R CA 1.612 57.734 56.100 0.037 0.000 0.967 451 R CB -0.623 29.698 30.300 0.035 0.000 0.861 451 R HN 0.328 nan 8.270 nan 0.000 0.442 452 E N -0.316 119.830 120.200 -0.090 0.000 2.435 452 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 452 E C -0.130 176.356 176.600 -0.190 0.000 1.029 452 E CA -0.219 56.121 56.400 -0.099 0.000 0.865 452 E CB 0.067 29.749 29.700 -0.030 0.000 0.833 452 E HN 0.264 nan 8.360 nan 0.000 0.510 453 L N 3.167 124.207 121.223 -0.306 0.000 2.540 453 L HA -0.032 4.308 4.340 -0.000 0.000 0.276 453 L C -1.113 175.690 176.870 -0.113 0.000 1.212 453 L CA -0.891 53.784 54.840 -0.274 0.000 0.893 453 L CB 0.230 42.122 42.059 -0.278 0.000 1.138 453 L HN -0.025 nan 8.230 nan 0.000 0.491 454 P HA -0.099 nan 4.420 nan 0.000 0.221 454 P C 0.076 177.409 177.300 0.054 0.000 1.150 454 P CA 0.965 64.084 63.100 0.031 0.000 0.800 454 P CB 0.207 31.934 31.700 0.045 0.000 0.787 455 N N 0.387 119.069 118.700 -0.030 0.000 2.483 455 N HA 0.262 5.002 4.740 -0.000 0.000 0.267 455 N C -2.714 172.708 175.510 -0.147 0.000 0.998 455 N CA -2.733 50.209 53.050 -0.180 0.000 0.918 455 N CB 1.491 39.980 38.487 0.003 0.000 1.215 455 N HN -0.110 nan 8.380 nan 0.000 0.500 456 P HA -0.041 nan 4.420 nan 0.000 0.271 456 P C 1.244 178.612 177.300 0.114 0.000 1.244 456 P CA -0.481 62.560 63.100 -0.098 0.000 0.793 456 P CB 1.157 32.764 31.700 -0.155 0.000 0.984 457 L N 1.498 122.830 121.223 0.182 0.000 2.013 457 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 457 L C 2.013 179.069 176.870 0.309 0.000 1.073 457 L CA 2.090 57.096 54.840 0.277 0.000 0.753 457 L CB -1.402 40.755 42.059 0.163 0.000 0.890 457 L HN 0.221 nan 8.230 nan 0.000 0.432 458 L N -0.074 121.216 121.223 0.112 0.000 2.554 458 L HA 0.136 4.475 4.340 -0.000 0.000 0.226 458 L C 0.473 177.465 176.870 0.202 0.000 1.137 458 L CA 0.875 55.767 54.840 0.087 0.000 0.863 458 L CB -1.276 40.618 42.059 -0.275 0.000 0.985 458 L HN 0.662 nan 8.230 nan 0.000 0.451 459 T N -6.833 107.771 114.554 0.084 0.000 0.541 459 T HA -0.283 4.067 4.350 -0.000 0.000 0.774 459 T C 0.602 175.349 174.700 0.078 0.000 0.992 459 T CA 0.289 62.374 62.100 -0.024 0.000 4.077 459 T CB -1.148 67.672 68.868 -0.080 0.000 2.303 459 T HN 0.087 nan 8.240 nan 0.000 0.398 460 Y N 2.074 122.441 120.300 0.112 0.000 2.224 460 Y HA 0.025 4.575 4.550 -0.000 0.000 0.289 460 Y C 3.328 179.299 175.900 0.118 0.000 1.146 460 Y CA 2.688 60.849 58.100 0.102 0.000 1.182 460 Y CB -1.376 37.109 38.460 0.042 0.000 0.983 460 Y HN 1.040 nan 8.280 nan 0.000 0.524 461 Q N 0.636 120.576 119.800 0.233 0.000 2.135 461 Q HA -0.080 4.259 4.340 -0.000 0.000 0.204 461 Q C 1.925 178.007 176.000 0.138 0.000 0.981 461 Q CA 2.076 57.967 55.803 0.145 0.000 0.856 461 Q CB -1.075 27.710 28.738 0.078 0.000 0.902 461 Q HN 0.672 nan 8.270 nan 0.000 0.425 462 L N -1.357 119.971 121.223 0.175 0.000 2.640 462 L HA 0.203 4.543 4.340 -0.000 0.000 0.230 462 L C 2.144 179.178 176.870 0.273 0.000 1.123 462 L CA -0.063 54.854 54.840 0.129 0.000 0.900 462 L CB 0.033 42.132 42.059 0.067 0.000 1.146 462 L HN 0.532 nan 8.230 nan 0.000 0.484 463 Y N 1.748 122.184 120.300 0.226 0.000 2.081 463 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 463 Y C 2.538 178.545 175.900 0.179 0.000 1.163 463 Y CA 1.886 60.129 58.100 0.238 0.000 1.135 463 Y CB 0.300 38.876 38.460 0.193 0.000 0.970 463 Y HN 0.161 nan 8.280 nan 0.000 0.498 464 E N 0.466 120.833 120.200 0.277 0.000 2.072 464 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 464 E C 2.089 178.695 176.600 0.010 0.000 0.985 464 E CA 1.361 57.844 56.400 0.139 0.000 0.801 464 E CB -0.278 29.511 29.700 0.149 0.000 0.750 464 E HN 0.545 nan 8.360 nan 0.000 0.452 465 K N -0.064 120.322 120.400 -0.024 0.000 2.097 465 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 465 K C 2.095 178.591 176.600 -0.174 0.000 1.049 465 K CA 1.042 57.251 56.287 -0.130 0.000 0.933 465 K CB -0.259 32.113 32.500 -0.213 0.000 0.717 465 K HN 0.010 nan 8.250 nan 0.000 0.442 466 F N 1.340 121.229 119.950 -0.102 0.000 2.134 466 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 466 F C 2.547 178.242 175.800 -0.175 0.000 1.097 466 F CA 1.281 59.201 58.000 -0.134 0.000 1.264 466 F CB -0.500 38.416 39.000 -0.139 0.000 1.001 466 F HN -0.069 nan 8.300 nan 0.000 0.479 467 S N -0.263 115.408 115.700 -0.049 0.000 2.356 467 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 467 S C 1.621 176.182 174.600 -0.065 0.000 1.032 467 S CA 1.473 59.611 58.200 -0.104 0.000 1.005 467 S CB -0.418 62.684 63.200 -0.164 0.000 0.867 467 S HN 0.329 nan 8.310 nan 0.000 0.449 468 D N 1.873 122.238 120.400 -0.059 0.000 2.144 468 D HA -0.008 4.632 4.640 -0.000 0.000 0.199 468 D C 2.111 178.361 176.300 -0.083 0.000 0.984 468 D CA 1.182 55.147 54.000 -0.059 0.000 0.834 468 D CB -0.502 40.267 40.800 -0.052 0.000 0.955 468 D HN 0.384 nan 8.370 nan 0.000 0.465 469 A N 0.510 123.270 122.820 -0.101 0.000 1.877 469 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 469 A C 2.398 179.871 177.584 -0.185 0.000 1.186 469 A CA 1.222 53.176 52.037 -0.137 0.000 0.620 469 A CB -0.856 18.058 19.000 -0.142 0.000 0.822 469 A HN 0.192 nan 8.150 nan 0.000 0.443 470 V N -0.025 119.787 119.914 -0.170 0.000 2.970 470 V HA -0.091 4.028 4.120 -0.000 0.000 0.260 470 V C 2.177 178.179 176.094 -0.153 0.000 1.100 470 V CA 2.014 64.177 62.300 -0.229 0.000 1.122 470 V CB -0.223 31.512 31.823 -0.146 0.000 0.721 470 V HN 0.526 nan 8.190 nan 0.000 0.483 471 S N 0.319 115.956 115.700 -0.104 0.000 2.603 471 S HA 0.298 4.768 4.470 -0.000 0.000 0.220 471 S C 1.005 175.565 174.600 -0.066 0.000 0.967 471 S CA 0.384 58.544 58.200 -0.067 0.000 0.920 471 S CB -0.226 62.946 63.200 -0.047 0.000 0.773 471 S HN 0.655 nan 8.310 nan 0.000 0.529 472 A N 1.120 123.884 122.820 -0.092 0.000 2.507 472 A HA 0.533 4.853 4.320 -0.000 0.000 0.235 472 A C 1.551 179.102 177.584 -0.056 0.000 1.070 472 A CA 0.408 52.400 52.037 -0.077 0.000 0.768 472 A CB -0.035 18.905 19.000 -0.099 0.000 1.011 472 A HN 0.389 nan 8.150 nan 0.000 0.502 473 A N 1.348 124.146 122.820 -0.037 0.000 1.968 473 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 473 A C 1.359 178.936 177.584 -0.011 0.000 1.169 473 A CA 1.852 53.878 52.037 -0.020 0.000 0.638 473 A CB -0.705 18.287 19.000 -0.014 0.000 0.812 473 A HN 1.490 nan 8.150 nan 0.000 0.446 474 T N -4.734 109.812 114.554 -0.015 0.000 2.908 474 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 474 T C -0.015 174.688 174.700 0.006 0.000 1.034 474 T CA -0.331 61.770 62.100 0.003 0.000 1.010 474 T CB 1.651 70.521 68.868 0.003 0.000 1.068 474 T HN -0.009 nan 8.240 nan 0.000 0.481 475 D N 0.569 120.997 120.400 0.047 0.000 2.182 475 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 475 D C 1.818 178.152 176.300 0.056 0.000 0.986 475 D CA 1.235 55.293 54.000 0.097 0.000 0.847 475 D CB 0.099 40.989 40.800 0.149 0.000 0.942 475 D HN 0.772 nan 8.370 nan 0.000 0.467 476 E N 0.287 120.503 120.200 0.027 0.000 2.051 476 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 476 E C 1.958 178.549 176.600 -0.015 0.000 0.991 476 E CA 0.845 57.250 56.400 0.008 0.000 0.799 476 E CB -0.017 29.685 29.700 0.003 0.000 0.748 476 E HN 0.370 nan 8.360 nan 0.000 0.449 477 E N 0.726 120.908 120.200 -0.030 0.000 2.107 477 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 477 E C 2.106 178.646 176.600 -0.099 0.000 0.982 477 E CA 0.552 56.921 56.400 -0.051 0.000 0.809 477 E CB 0.168 29.840 29.700 -0.048 0.000 0.756 477 E HN 0.092 nan 8.360 nan 0.000 0.459 478 R N 0.126 120.538 120.500 -0.146 0.000 2.091 478 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 478 R C 2.515 178.601 176.300 -0.356 0.000 1.136 478 R CA 1.148 57.045 56.100 -0.339 0.000 0.959 478 R CB -0.379 29.612 30.300 -0.514 0.000 0.856 478 R HN 0.210 nan 8.270 nan 0.000 0.437 479 L N 1.163 122.325 121.223 -0.101 0.000 1.994 479 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 479 L C 2.043 178.926 176.870 0.021 0.000 1.071 479 L CA 1.640 56.515 54.840 0.058 0.000 0.745 479 L CB -0.333 41.760 42.059 0.056 0.000 0.892 479 L HN 0.104 nan 8.230 nan 0.000 0.431 480 I N -0.595 119.972 120.570 -0.006 0.000 2.163 480 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 480 I C 2.457 178.592 176.117 0.029 0.000 1.085 480 I CA 1.566 62.883 61.300 0.027 0.000 1.347 480 I CB -0.366 37.636 38.000 0.003 0.000 1.044 480 I HN 0.273 nan 8.210 nan 0.000 0.408 481 K N 0.362 120.733 120.400 -0.048 0.000 2.025 481 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 481 K C 2.132 178.672 176.600 -0.100 0.000 1.049 481 K CA 1.150 57.385 56.287 -0.086 0.000 0.933 481 K CB -0.043 32.387 32.500 -0.117 0.000 0.714 481 K HN 0.205 nan 8.250 nan 0.000 0.438 482 I N 0.986 121.497 120.570 -0.098 0.000 2.179 482 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 482 I C 2.512 178.655 176.117 0.043 0.000 1.088 482 I CA 1.677 62.965 61.300 -0.019 0.000 1.357 482 I CB -1.021 36.977 38.000 -0.005 0.000 1.051 482 I HN 0.298 nan 8.210 nan 0.000 0.409 483 H N 1.691 120.742 119.070 -0.033 0.000 2.319 483 H HA -0.221 4.335 4.556 -0.000 0.000 0.297 483 H C 1.740 177.035 175.328 -0.055 0.000 1.097 483 H CA 2.312 58.331 56.048 -0.048 0.000 1.285 483 H CB -0.173 29.564 29.762 -0.043 0.000 1.368 483 H HN 0.228 nan 8.280 nan 0.000 0.495 484 D N -0.473 119.806 120.400 -0.201 0.000 2.178 484 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 484 D C 2.419 178.562 176.300 -0.261 0.000 0.980 484 D CA 1.271 55.108 54.000 -0.273 0.000 0.842 484 D CB -0.191 40.524 40.800 -0.140 0.000 0.948 484 D HN 0.337 nan 8.370 nan 0.000 0.472 485 V N 0.883 120.625 119.914 -0.287 0.000 2.323 485 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 485 V C 2.511 178.417 176.094 -0.314 0.000 1.041 485 V CA 0.877 62.906 62.300 -0.453 0.000 1.025 485 V CB -0.327 30.945 31.823 -0.919 0.000 0.656 485 V HN 0.171 nan 8.190 nan 0.000 0.451 486 I N 0.055 120.558 120.570 -0.111 0.000 2.264 486 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 486 I C 2.596 178.787 176.117 0.124 0.000 1.111 486 I CA 1.275 62.639 61.300 0.108 0.000 1.382 486 I CB -0.354 37.670 38.000 0.041 0.000 1.060 486 I HN 0.332 nan 8.210 nan 0.000 0.418 487 Q N 0.357 120.128 119.800 -0.050 0.000 2.369 487 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 487 Q C 1.830 177.824 176.000 -0.011 0.000 0.963 487 Q CA 1.049 56.834 55.803 -0.030 0.000 0.894 487 Q CB -0.186 28.417 28.738 -0.225 0.000 0.965 487 Q HN 0.644 nan 8.270 nan 0.000 0.475 488 Q N -0.228 119.552 119.800 -0.034 0.000 2.425 488 Q HA 0.131 4.471 4.340 -0.000 0.000 0.204 488 Q C 0.095 176.116 176.000 0.035 0.000 0.933 488 Q CA -0.132 55.655 55.803 -0.027 0.000 0.939 488 Q CB 0.309 28.996 28.738 -0.084 0.000 1.044 488 Q HN 0.281 nan 8.270 nan 0.000 0.513 489 L N 2.674 123.974 121.223 0.129 0.000 2.416 489 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 489 L C -2.028 174.948 176.870 0.177 0.000 1.161 489 L CA -1.928 53.022 54.840 0.183 0.000 0.845 489 L CB 0.004 42.258 42.059 0.324 0.000 1.119 489 L HN -0.109 nan 8.230 nan 0.000 0.464 490 P HA 0.052 nan 4.420 nan 0.000 0.266 490 P C -2.086 175.355 177.300 0.236 0.000 1.195 490 P CA -1.079 62.108 63.100 0.145 0.000 0.768 490 P CB 0.118 31.897 31.700 0.132 0.000 0.838 491 P HA -0.178 nan 4.420 nan 0.000 0.216 491 P C -1.051 176.390 177.300 0.235 0.000 1.157 491 P CA 2.637 65.838 63.100 0.168 0.000 0.880 491 P CB -1.669 30.080 31.700 0.081 0.000 0.791 492 P HA -0.189 nan 4.420 nan 0.000 0.218 492 P C 1.449 178.846 177.300 0.162 0.000 1.149 492 P CA 1.698 64.895 63.100 0.162 0.000 0.817 492 P CB -0.506 31.267 31.700 0.122 0.000 0.785 493 H N -1.991 117.185 119.070 0.176 0.000 2.363 493 H HA -0.105 4.450 4.556 -0.000 0.000 0.301 493 H C 2.216 177.670 175.328 0.210 0.000 1.074 493 H CA 1.090 57.247 56.048 0.181 0.000 1.354 493 H CB -0.660 29.204 29.762 0.170 0.000 1.397 493 H HN 0.129 nan 8.280 nan 0.000 0.516 494 Y N 2.239 122.705 120.300 0.277 0.000 2.081 494 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 494 Y C 2.690 178.711 175.900 0.202 0.000 1.163 494 Y CA 1.645 59.907 58.100 0.270 0.000 1.135 494 Y CB -0.019 38.584 38.460 0.238 0.000 0.970 494 Y HN -0.034 nan 8.280 nan 0.000 0.498 495 R N -1.091 119.640 120.500 0.384 0.000 2.075 495 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 495 R C 2.149 178.505 176.300 0.093 0.000 1.126 495 R CA 1.820 58.063 56.100 0.239 0.000 0.963 495 R CB -0.634 29.787 30.300 0.201 0.000 0.858 495 R HN 0.302 nan 8.270 nan 0.000 0.435 496 T N 1.647 116.251 114.554 0.083 0.000 2.857 496 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 496 T C 1.708 176.419 174.700 0.018 0.000 1.048 496 T CA 0.762 62.901 62.100 0.066 0.000 1.139 496 T CB -0.121 68.804 68.868 0.094 0.000 0.874 496 T HN 0.061 nan 8.240 nan 0.000 0.455 497 L N 1.530 122.725 121.223 -0.047 0.000 2.056 497 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 497 L C 2.431 179.044 176.870 -0.428 0.000 1.078 497 L CA 1.892 56.628 54.840 -0.173 0.000 0.749 497 L CB -0.670 41.359 42.059 -0.051 0.000 0.901 497 L HN 0.264 nan 8.230 nan 0.000 0.433 498 E N -1.093 118.703 120.200 -0.674 0.000 2.038 498 E HA -0.327 4.023 4.350 -0.000 0.000 0.195 498 E C 2.200 178.509 176.600 -0.485 0.000 1.000 498 E CA 1.869 57.602 56.400 -1.112 0.000 0.803 498 E CB -0.464 28.697 29.700 -0.898 0.000 0.750 498 E HN 0.510 nan 8.360 nan 0.000 0.448 499 F N 0.655 120.404 119.950 -0.335 0.000 2.102 499 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 499 F C 2.121 177.804 175.800 -0.196 0.000 1.105 499 F CA 1.403 59.285 58.000 -0.197 0.000 1.239 499 F CB -0.266 38.666 39.000 -0.114 0.000 0.991 499 F HN 0.160 nan 8.300 nan 0.000 0.474 500 L N 0.103 121.328 121.223 0.004 0.000 2.017 500 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 500 L C 2.183 178.873 176.870 -0.300 0.000 1.073 500 L CA 1.816 56.544 54.840 -0.187 0.000 0.745 500 L CB -0.759 41.048 42.059 -0.421 0.000 0.894 500 L HN 0.137 nan 8.230 nan 0.000 0.432 501 M N -0.807 118.593 119.600 -0.334 0.000 2.159 501 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 501 M C 2.424 178.574 176.300 -0.249 0.000 1.063 501 M CA 1.553 56.676 55.300 -0.295 0.000 1.110 501 M CB -1.145 31.302 32.600 -0.254 0.000 1.374 501 M HN 0.299 nan 8.290 nan 0.000 0.411 502 R N -1.085 119.250 120.500 -0.274 0.000 2.081 502 R HA -0.191 4.148 4.340 -0.000 0.000 0.235 502 R C 2.207 178.387 176.300 -0.200 0.000 1.131 502 R CA 1.717 57.677 56.100 -0.234 0.000 0.960 502 R CB -0.777 29.359 30.300 -0.273 0.000 0.856 502 R HN 0.459 nan 8.270 nan 0.000 0.436 503 H N 1.149 120.025 119.070 -0.323 0.000 2.290 503 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 503 H C 1.879 177.123 175.328 -0.140 0.000 1.087 503 H CA 1.860 57.770 56.048 -0.229 0.000 1.291 503 H CB -0.296 29.340 29.762 -0.210 0.000 1.369 503 H HN 0.066 nan 8.280 nan 0.000 0.492 504 L N -0.697 120.316 121.223 -0.349 0.000 2.093 504 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 504 L C 2.817 179.550 176.870 -0.229 0.000 1.085 504 L CA 1.279 55.905 54.840 -0.356 0.000 0.755 504 L CB -0.645 41.196 42.059 -0.365 0.000 0.904 504 L HN 0.339 nan 8.230 nan 0.000 0.435 505 S N 0.343 115.926 115.700 -0.196 0.000 2.368 505 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 505 S C 1.927 176.444 174.600 -0.139 0.000 1.030 505 S CA 1.331 59.441 58.200 -0.150 0.000 0.999 505 S CB -0.194 62.923 63.200 -0.138 0.000 0.844 505 S HN 0.305 nan 8.310 nan 0.000 0.459 506 L N 1.869 123.006 121.223 -0.144 0.000 2.017 506 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 506 L C 2.126 178.965 176.870 -0.052 0.000 1.073 506 L CA 1.778 56.554 54.840 -0.106 0.000 0.745 506 L CB -0.870 41.143 42.059 -0.077 0.000 0.894 506 L HN 0.389 nan 8.230 nan 0.000 0.432 507 L N -0.331 120.842 121.223 -0.084 0.000 2.079 507 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 507 L C 2.676 179.563 176.870 0.027 0.000 1.081 507 L CA 1.253 56.100 54.840 0.012 0.000 0.752 507 L CB -1.028 40.973 42.059 -0.096 0.000 0.896 507 L HN 0.444 nan 8.230 nan 0.000 0.433 508 A N -0.249 122.542 122.820 -0.049 0.000 2.024 508 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 508 A C 1.826 179.358 177.584 -0.087 0.000 1.164 508 A CA 1.892 53.893 52.037 -0.060 0.000 0.643 508 A CB -0.481 18.480 19.000 -0.066 0.000 0.806 508 A HN 0.370 nan 8.150 nan 0.000 0.451 509 D N -1.338 118.986 120.400 -0.127 0.000 2.221 509 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 509 D C 0.668 176.821 176.300 -0.247 0.000 0.982 509 D CA 1.197 55.064 54.000 -0.223 0.000 0.857 509 D CB -0.293 40.292 40.800 -0.358 0.000 0.934 509 D HN 0.647 nan 8.370 nan 0.000 0.475 510 Y N 0.202 120.441 120.300 -0.102 0.000 2.495 510 Y HA 0.068 4.618 4.550 -0.000 0.000 0.293 510 Y C 2.112 177.938 175.900 -0.123 0.000 1.186 510 Y CA -0.518 57.524 58.100 -0.097 0.000 1.266 510 Y CB -0.644 37.763 38.460 -0.088 0.000 1.101 510 Y HN 0.149 nan 8.280 nan 0.000 0.517 511 C N -2.524 116.734 119.300 -0.070 0.000 2.403 511 C HA -0.187 4.273 4.460 -0.000 0.000 0.282 511 C C 2.611 177.484 174.990 -0.195 0.000 1.297 511 C CA 1.146 60.010 59.018 -0.257 0.000 1.785 511 C CB -1.236 26.132 27.740 -0.620 0.000 1.963 511 C HN 0.447 nan 8.230 nan 0.000 0.507 512 S N 1.274 116.926 115.700 -0.080 0.000 2.419 512 S HA 0.013 4.483 4.470 -0.000 0.000 0.233 512 S C 1.731 176.334 174.600 0.003 0.000 1.016 512 S CA 1.512 59.701 58.200 -0.019 0.000 0.974 512 S CB -0.203 62.999 63.200 0.004 0.000 0.786 512 S HN 0.642 nan 8.310 nan 0.000 0.492 513 I N 1.352 121.934 120.570 0.020 0.000 2.729 513 I HA -0.011 4.159 4.170 -0.000 0.000 0.256 513 I C 2.655 178.772 176.117 0.000 0.000 1.115 513 I CA 1.447 62.758 61.300 0.017 0.000 1.446 513 I CB -1.996 36.019 38.000 0.026 0.000 1.176 513 I HN 0.369 nan 8.210 nan 0.000 0.446 514 T N -1.884 112.667 114.554 -0.005 0.000 3.055 514 T HA -0.012 4.338 4.350 -0.000 0.000 0.265 514 T C 0.922 175.624 174.700 0.002 0.000 1.111 514 T CA 0.336 62.435 62.100 -0.001 0.000 1.118 514 T CB -0.347 68.525 68.868 0.005 0.000 0.909 514 T HN 0.297 nan 8.240 nan 0.000 0.501 515 N N 1.084 119.767 118.700 -0.029 0.000 2.693 515 N HA -0.117 4.623 4.740 -0.000 0.000 0.249 515 N C -0.811 174.710 175.510 0.018 0.000 1.119 515 N CA 0.871 53.916 53.050 -0.008 0.000 0.717 515 N CB -1.105 37.409 38.487 0.046 0.000 1.071 515 N HN 0.458 nan 8.380 nan 0.000 0.555 516 M N 1.026 120.602 119.600 -0.041 0.000 2.027 516 M HA 0.209 4.689 4.480 -0.000 0.000 0.329 516 M C 0.284 176.556 176.300 -0.047 0.000 0.971 516 M CA -0.470 54.850 55.300 0.034 0.000 0.933 516 M CB 0.401 33.056 32.600 0.092 0.000 1.392 516 M HN 0.020 nan 8.290 nan 0.000 0.394 517 H N 0.574 119.671 119.070 0.045 0.000 2.581 517 H HA 0.381 4.937 4.556 -0.000 0.000 0.369 517 H C 1.387 176.728 175.328 0.021 0.000 1.351 517 H CA 0.650 56.712 56.048 0.024 0.000 1.434 517 H CB 0.825 30.594 29.762 0.013 0.000 1.558 517 H HN 0.756 nan 8.280 nan 0.000 0.608 518 A N 1.239 124.131 122.820 0.120 0.000 1.892 518 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 518 A C 2.186 179.808 177.584 0.063 0.000 1.188 518 A CA 2.216 54.281 52.037 0.047 0.000 0.631 518 A CB -0.715 18.282 19.000 -0.004 0.000 0.822 518 A HN 0.777 nan 8.150 nan 0.000 0.447 519 K N -0.296 120.151 120.400 0.079 0.000 2.044 519 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 519 K C 1.804 178.454 176.600 0.084 0.000 1.049 519 K CA 2.087 58.415 56.287 0.068 0.000 0.927 519 K CB -0.329 32.202 32.500 0.051 0.000 0.713 519 K HN 0.624 nan 8.250 nan 0.000 0.443 520 N N 0.548 119.314 118.700 0.110 0.000 2.120 520 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 520 N C 1.816 177.402 175.510 0.127 0.000 1.024 520 N CA 1.322 54.439 53.050 0.112 0.000 0.852 520 N CB -0.132 38.434 38.487 0.131 0.000 1.003 520 N HN 0.116 nan 8.380 nan 0.000 0.424 521 L N 0.434 121.742 121.223 0.141 0.000 2.042 521 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 521 L C 2.491 179.478 176.870 0.194 0.000 1.076 521 L CA 1.190 56.143 54.840 0.188 0.000 0.749 521 L CB -0.613 41.527 42.059 0.134 0.000 0.893 521 L HN 0.241 nan 8.230 nan 0.000 0.432 522 A N 0.237 123.123 122.820 0.111 0.000 1.902 522 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 522 A C 2.230 179.878 177.584 0.108 0.000 1.181 522 A CA 1.618 53.710 52.037 0.093 0.000 0.623 522 A CB -0.698 18.335 19.000 0.055 0.000 0.818 522 A HN 0.353 nan 8.150 nan 0.000 0.443 523 I N 0.207 120.832 120.570 0.090 0.000 2.226 523 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 523 I C 2.535 178.687 176.117 0.058 0.000 1.100 523 I CA 1.621 62.962 61.300 0.070 0.000 1.374 523 I CB -0.210 37.825 38.000 0.059 0.000 1.057 523 I HN 0.376 nan 8.210 nan 0.000 0.413 524 V N -2.618 117.331 119.914 0.058 0.000 2.453 524 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 524 V C 2.056 178.086 176.094 -0.107 0.000 1.048 524 V CA 0.978 63.264 62.300 -0.025 0.000 1.049 524 V CB -1.059 30.744 31.823 -0.032 0.000 0.672 524 V HN 0.425 nan 8.190 nan 0.000 0.457 525 W N 0.686 121.937 121.300 -0.082 0.000 2.476 525 W HA 0.332 4.991 4.660 -0.000 0.000 0.281 525 W C 2.792 179.258 176.519 -0.087 0.000 1.230 525 W CA 1.589 58.858 57.345 -0.127 0.000 1.287 525 W CB -0.286 29.046 29.460 -0.214 0.000 1.108 525 W HN 0.303 nan 8.180 nan 0.000 0.567 526 A N 0.962 123.870 122.820 0.147 0.000 1.917 526 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 526 A C -0.298 177.335 177.584 0.081 0.000 1.182 526 A CA 1.956 54.048 52.037 0.091 0.000 0.633 526 A CB -2.025 17.013 19.000 0.064 0.000 0.819 526 A HN 0.127 nan 8.150 nan 0.000 0.448 527 P HA -0.115 nan 4.420 nan 0.000 0.219 527 P C 0.928 178.266 177.300 0.063 0.000 1.146 527 P CA 1.131 64.268 63.100 0.061 0.000 0.808 527 P CB -0.174 31.546 31.700 0.033 0.000 0.779 528 N N -0.901 117.831 118.700 0.054 0.000 2.331 528 N HA -0.017 4.723 4.740 -0.000 0.000 0.180 528 N C 1.503 177.097 175.510 0.140 0.000 1.019 528 N CA 1.016 54.117 53.050 0.087 0.000 0.881 528 N CB -0.185 38.332 38.487 0.050 0.000 0.972 528 N HN 0.274 nan 8.380 nan 0.000 0.435 529 L N -0.465 120.828 121.223 0.116 0.000 2.537 529 L HA 0.253 4.593 4.340 -0.000 0.000 0.224 529 L C -0.092 176.803 176.870 0.040 0.000 1.065 529 L CA 0.067 54.948 54.840 0.068 0.000 0.860 529 L CB 0.507 42.563 42.059 -0.004 0.000 1.086 529 L HN -0.008 nan 8.230 nan 0.000 0.482 530 L N 1.475 122.741 121.223 0.072 0.000 2.518 530 L HA 0.438 4.778 4.340 -0.000 0.000 0.262 530 L C -0.720 176.319 176.870 0.282 0.000 0.982 530 L CA -0.191 54.728 54.840 0.132 0.000 0.873 530 L CB 0.913 42.982 42.059 0.018 0.000 1.198 530 L HN 0.126 nan 8.230 nan 0.000 0.427 531 R N 2.141 122.825 120.500 0.306 0.000 2.707 531 R HA 0.834 5.174 4.340 -0.000 0.000 0.272 531 R C -0.683 175.621 176.300 0.007 0.000 1.011 531 R CA -0.539 55.676 56.100 0.192 0.000 0.893 531 R CB 1.324 31.711 30.300 0.145 0.000 1.233 531 R HN 0.495 nan 8.270 nan 0.000 0.464 550 R N -0.591 119.941 120.500 0.053 0.000 2.062 550 R HA 0.285 4.625 4.340 -0.000 0.000 0.231 550 R C 2.437 178.761 176.300 0.039 0.000 1.136 550 R CA 3.452 59.578 56.100 0.043 0.000 0.948 550 R CB -1.593 28.729 30.300 0.036 0.000 0.845 550 R HN 2.530 nan 8.270 nan 0.000 0.430 551 I N 0.092 120.684 120.570 0.035 0.000 2.286 551 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 551 I C 2.495 178.612 176.117 -0.000 0.000 1.115 551 I CA 2.467 63.774 61.300 0.013 0.000 1.392 551 I CB -1.526 36.471 38.000 -0.005 0.000 1.065 551 I HN 0.505 nan 8.210 nan 0.000 0.418 552 Q N 0.736 120.545 119.800 0.016 0.000 2.096 552 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 552 Q C 2.798 178.805 176.000 0.011 0.000 0.982 552 Q CA 1.909 57.714 55.803 0.003 0.000 0.850 552 Q CB -1.124 27.662 28.738 0.080 0.000 0.901 552 Q HN 1.134 nan 8.270 nan 0.000 0.422 553 S N 0.208 115.929 115.700 0.036 0.000 2.402 553 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 553 S C 2.032 176.662 174.600 0.049 0.000 1.021 553 S CA 1.225 59.452 58.200 0.044 0.000 0.974 553 S CB -0.522 62.709 63.200 0.051 0.000 0.800 553 S HN 0.343 nan 8.310 nan 0.000 0.484 554 V N 1.783 121.726 119.914 0.048 0.000 2.427 554 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 554 V C 2.608 178.762 176.094 0.099 0.000 1.051 554 V CA 1.377 63.721 62.300 0.074 0.000 1.048 554 V CB -0.866 30.991 31.823 0.056 0.000 0.666 554 V HN 0.434 nan 8.190 nan 0.000 0.456 555 V N -0.165 119.776 119.914 0.045 0.000 2.295 555 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 555 V C 2.421 178.557 176.094 0.070 0.000 1.049 555 V CA 2.047 64.371 62.300 0.041 0.000 1.024 555 V CB -0.457 31.333 31.823 -0.054 0.000 0.648 555 V HN 0.413 nan 8.190 nan 0.000 0.447 556 V N -0.202 119.720 119.914 0.013 0.000 2.427 556 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 556 V C 2.431 178.552 176.094 0.044 0.000 1.051 556 V CA 2.122 64.419 62.300 -0.005 0.000 1.048 556 V CB -0.543 31.265 31.823 -0.024 0.000 0.666 556 V HN 0.662 nan 8.190 nan 0.000 0.456 557 E N -0.278 119.967 120.200 0.074 0.000 2.110 557 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 557 E C 2.082 178.746 176.600 0.106 0.000 0.988 557 E CA 1.595 58.038 56.400 0.071 0.000 0.804 557 E CB -0.182 29.565 29.700 0.079 0.000 0.745 557 E HN 0.586 nan 8.360 nan 0.000 0.458 558 F N 1.011 121.006 119.950 0.075 0.000 2.113 558 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 558 F C 1.960 177.897 175.800 0.229 0.000 1.103 558 F CA 1.447 59.554 58.000 0.177 0.000 1.248 558 F CB -0.052 39.022 39.000 0.124 0.000 0.999 558 F HN -0.007 nan 8.300 nan 0.000 0.475 559 I N -0.060 120.702 120.570 0.321 0.000 2.179 559 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 559 I C 2.499 178.673 176.117 0.096 0.000 1.088 559 I CA 1.337 62.778 61.300 0.235 0.000 1.357 559 I CB -0.659 37.452 38.000 0.186 0.000 1.051 559 I HN 0.239 nan 8.210 nan 0.000 0.409 560 L N 0.931 122.159 121.223 0.009 0.000 2.013 560 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 560 L C 2.261 179.055 176.870 -0.126 0.000 1.073 560 L CA 1.787 56.586 54.840 -0.068 0.000 0.753 560 L CB -0.399 41.608 42.059 -0.087 0.000 0.890 560 L HN 0.320 nan 8.230 nan 0.000 0.432 561 N N -0.936 117.638 118.700 -0.211 0.000 2.396 561 N HA -0.126 4.613 4.740 -0.000 0.000 0.180 561 N C 0.626 175.753 175.510 -0.640 0.000 1.028 561 N CA 0.995 53.793 53.050 -0.420 0.000 0.893 561 N CB -0.217 37.951 38.487 -0.531 0.000 0.967 561 N HN 0.557 nan 8.380 nan 0.000 0.440 562 H N -1.234 117.684 119.070 -0.252 0.000 2.475 562 H HA 0.215 4.771 4.556 -0.000 0.000 0.276 562 H C 1.478 176.779 175.328 -0.044 0.000 1.126 562 H CA -0.228 55.696 56.048 -0.206 0.000 1.023 562 H CB 0.584 30.123 29.762 -0.373 0.000 1.669 562 H HN -0.141 nan 8.280 nan 0.000 0.573 563 V N 0.277 120.226 119.914 0.059 0.000 2.343 563 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 563 V C 1.549 177.774 176.094 0.219 0.000 1.051 563 V CA 2.201 64.617 62.300 0.193 0.000 1.036 563 V CB 0.069 31.933 31.823 0.068 0.000 0.654 563 V HN 0.525 nan 8.190 nan 0.000 0.451 564 D N -0.563 119.891 120.400 0.089 0.000 2.117 564 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 564 D C 2.049 178.403 176.300 0.091 0.000 0.982 564 D CA 1.712 55.761 54.000 0.081 0.000 0.828 564 D CB -0.159 40.655 40.800 0.022 0.000 0.967 564 D HN 0.456 nan 8.370 nan 0.000 0.464 565 V N 0.857 120.810 119.914 0.064 0.000 2.488 565 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 565 V C 2.363 178.455 176.094 -0.002 0.000 1.046 565 V CA 0.819 63.137 62.300 0.030 0.000 1.053 565 V CB -0.165 31.669 31.823 0.020 0.000 0.679 565 V HN 0.114 nan 8.190 nan 0.000 0.458 566 L N -0.961 120.259 121.223 -0.006 0.000 2.201 566 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 566 L C 1.321 177.930 176.870 -0.436 0.000 1.105 566 L CA 1.408 56.136 54.840 -0.188 0.000 0.775 566 L CB -0.290 41.637 42.059 -0.220 0.000 0.913 566 L HN 0.337 nan 8.230 nan 0.000 0.440 567 F N -1.417 118.585 119.950 0.088 0.000 2.850 567 F HA 0.110 4.637 4.527 -0.000 0.000 0.306 567 F C 1.973 177.841 175.800 0.114 0.000 1.162 567 F CA -0.150 57.917 58.000 0.111 0.000 1.327 567 F CB -0.192 38.826 39.000 0.030 0.000 0.953 567 F HN -0.032 nan 8.300 nan 0.000 0.507 568 S N -0.950 114.848 115.700 0.164 0.000 2.406 568 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 568 S C 1.719 176.394 174.600 0.125 0.000 1.020 568 S CA 0.393 58.665 58.200 0.119 0.000 0.965 568 S CB -0.794 62.439 63.200 0.055 0.000 0.798 568 S HN 0.312 nan 8.310 nan 0.000 0.488 569 G N 0.000 108.885 108.800 0.142 0.000 5.446 569 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 569 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 569 G CA 0.000 45.174 45.100 0.123 0.000 0.502 569 G HN 0.000 nan 8.290 nan 0.000 0.925