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 3l6y_1_A DATA FIRST_RESID 359 DATA SEQUENCE PPPNWRQPEL PEVIAMLGFR LDAVKSNAAA YLQHLCYRND KVKTDVRKLK DATA SEQUENCE GIPVLVGLLD HPKKEVHLGA CGALKNISFG RDQDNKIAIK NCDGVPALVR DATA SEQUENCE LLRKARDMDL TEVITGTLWN LSSHDSIKME IVDHALHALT DEVIIPHSGW DATA SEQUENCE EREPXXXXXX XHIEWESVLT NTAGCLRNVS SERSEARRKL RECDGLVDAL DATA SEQUENCE IFIVQAEIGQ KDSDSKLVEN CVCLLRNLSY QVHREIPQAE RXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSPAR GYELLFQPEV DATA SEQUENCE VRIYISLLKE SKTPAILEAS AGAIQNLCAG RWTYGRYIRS ALRQEKALSA DATA SEQUENCE IADLLTNEHE RVVKAASGAL RNLAVDARNK ELIGKHAIPN LXXXXXXXXX DATA SEQUENCE XXXXXXSEDT VISILNTINE VIA 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 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P C 0.000 177.274 177.300 -0.044 0.000 1.155 359 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 359 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 360 P HA 0.324 nan 4.420 nan 0.000 0.272 360 P C -2.110 175.127 177.300 -0.105 0.000 1.223 360 P CA -0.531 62.524 63.100 -0.075 0.000 0.784 360 P CB 0.129 31.786 31.700 -0.072 0.000 0.923 361 P HA 0.135 nan 4.420 nan 0.000 0.270 361 P C -0.527 176.598 177.300 -0.291 0.000 1.223 361 P CA -0.119 62.858 63.100 -0.206 0.000 0.785 361 P CB 0.468 32.026 31.700 -0.237 0.000 0.923 362 N N -1.397 117.092 118.700 -0.351 0.000 3.243 362 N HA 0.267 5.031 4.740 0.040 0.000 0.280 362 N C -1.298 173.934 175.510 -0.464 0.000 1.545 362 N CA -0.933 51.860 53.050 -0.427 0.000 0.854 362 N CB 0.074 38.453 38.487 -0.180 0.000 1.612 362 N HN 0.421 nan 8.380 nan 0.000 0.577 363 W N -0.419 120.853 121.300 -0.046 0.000 3.151 363 W HA 0.434 5.118 4.660 0.040 0.000 0.424 363 W C 0.510 176.991 176.519 -0.063 0.000 1.012 363 W CA -0.873 56.435 57.345 -0.063 0.000 2.018 363 W CB 0.253 29.681 29.460 -0.053 0.000 1.087 363 W HN 0.227 nan 8.180 nan 0.000 0.740 364 R N 2.411 122.963 120.500 0.087 0.000 2.566 364 R HA -0.057 4.308 4.340 0.040 0.000 0.273 364 R C 0.292 176.613 176.300 0.035 0.000 0.981 364 R CA 0.771 56.902 56.100 0.053 0.000 1.091 364 R CB 0.475 30.783 30.300 0.013 0.000 0.924 364 R HN 0.233 nan 8.270 nan 0.000 0.411 365 Q N 5.195 125.023 119.800 0.047 0.000 2.314 365 Q HA 0.362 4.726 4.340 0.040 0.000 0.259 365 Q C -2.200 173.841 176.000 0.068 0.000 0.951 365 Q CA -2.100 53.730 55.803 0.046 0.000 0.909 365 Q CB 1.708 30.515 28.738 0.114 0.000 1.236 365 Q HN 0.484 nan 8.270 nan 0.000 0.444 366 P HA 0.120 nan 4.420 nan 0.000 0.281 366 P C -0.422 176.947 177.300 0.116 0.000 1.249 366 P CA -0.568 62.575 63.100 0.073 0.000 0.810 366 P CB 0.804 32.526 31.700 0.037 0.000 1.008 367 E N 1.053 121.299 120.200 0.076 0.000 2.422 367 E HA -0.001 4.373 4.350 0.040 0.000 0.260 367 E C 1.301 177.939 176.600 0.063 0.000 1.108 367 E CA -0.207 56.233 56.400 0.066 0.000 0.943 367 E CB 0.491 30.218 29.700 0.045 0.000 0.961 367 E HN 0.445 nan 8.360 nan 0.000 0.443 368 L N 2.077 123.327 121.223 0.044 0.000 2.043 368 L HA -0.189 4.175 4.340 0.040 0.000 0.212 368 L C -0.748 176.136 176.870 0.023 0.000 1.075 368 L CA 1.796 56.651 54.840 0.026 0.000 0.752 368 L CB -1.167 40.894 42.059 0.003 0.000 0.891 368 L HN 0.379 nan 8.230 nan 0.000 0.432 369 P HA -0.185 nan 4.420 nan 0.000 0.215 369 P C 1.319 178.632 177.300 0.022 0.000 1.157 369 P CA 1.323 64.437 63.100 0.023 0.000 0.868 369 P CB 0.039 31.755 31.700 0.027 0.000 0.788 370 E N -0.509 119.704 120.200 0.022 0.000 2.038 370 E HA -0.155 4.219 4.350 0.040 0.000 0.195 370 E C 1.939 178.506 176.600 -0.056 0.000 1.000 370 E CA 1.421 57.821 56.400 -0.001 0.000 0.803 370 E CB -0.537 29.167 29.700 0.008 0.000 0.750 370 E HN -0.049 nan 8.360 nan 0.000 0.448 371 V N 1.578 121.486 119.914 -0.010 0.000 2.252 371 V HA -0.318 3.826 4.120 0.040 0.000 0.249 371 V C 2.350 178.421 176.094 -0.039 0.000 1.056 371 V CA 1.897 64.195 62.300 -0.003 0.000 1.022 371 V CB -0.551 31.335 31.823 0.105 0.000 0.641 371 V HN 0.312 nan 8.190 nan 0.000 0.445 372 I N 0.551 121.115 120.570 -0.010 0.000 2.208 372 I HA -0.275 3.919 4.170 0.040 0.000 0.245 372 I C 2.695 178.807 176.117 -0.007 0.000 1.097 372 I CA 1.585 62.884 61.300 -0.003 0.000 1.363 372 I CB -0.662 37.345 38.000 0.012 0.000 1.051 372 I HN 0.316 nan 8.210 nan 0.000 0.413 373 A N 0.527 123.342 122.820 -0.008 0.000 1.978 373 A HA -0.212 4.132 4.320 0.040 0.000 0.220 373 A C 2.298 179.859 177.584 -0.038 0.000 1.170 373 A CA 1.659 53.725 52.037 0.048 0.000 0.636 373 A CB -0.575 18.489 19.000 0.106 0.000 0.810 373 A HN 0.416 nan 8.150 nan 0.000 0.448 374 M N -0.691 118.700 119.600 -0.348 0.000 2.562 374 M HA 0.081 4.585 4.480 0.040 0.000 0.257 374 M C 1.475 177.645 176.300 -0.218 0.000 1.099 374 M CA 0.512 55.356 55.300 -0.758 0.000 1.099 374 M CB -0.306 31.812 32.600 -0.804 0.000 1.427 374 M HN 0.338 nan 8.290 nan 0.000 0.489 375 L N -0.478 120.705 121.223 -0.067 0.000 2.265 375 L HA -0.094 4.270 4.340 0.040 0.000 0.215 375 L C 2.210 179.132 176.870 0.088 0.000 1.117 375 L CA 0.896 55.743 54.840 0.012 0.000 0.782 375 L CB -0.670 41.403 42.059 0.023 0.000 0.914 375 L HN 0.380 nan 8.230 nan 0.000 0.441 376 G N -1.697 107.200 108.800 0.161 0.000 3.126 376 G HA2 0.083 4.067 3.960 0.040 0.000 0.224 376 G HA3 0.083 4.067 3.960 0.040 0.000 0.224 376 G C 0.332 175.424 174.900 0.321 0.000 1.142 376 G CA -0.395 44.833 45.100 0.213 0.000 0.759 376 G HN -0.051 nan 8.290 nan 0.000 0.550 377 F N 0.635 120.603 119.950 0.030 0.000 2.539 377 F HA 0.407 4.959 4.527 0.040 0.000 0.340 377 F C 2.079 177.898 175.800 0.031 0.000 1.185 377 F CA -0.157 57.858 58.000 0.025 0.000 1.333 377 F CB 0.536 39.546 39.000 0.016 0.000 1.152 377 F HN 0.173 nan 8.300 nan 0.000 0.602 378 R N 1.213 121.783 120.500 0.118 0.000 2.073 378 R HA -0.050 4.314 4.340 0.040 0.000 0.234 378 R C 0.779 177.141 176.300 0.104 0.000 1.134 378 R CA 1.048 57.192 56.100 0.073 0.000 0.952 378 R CB -1.191 29.111 30.300 0.003 0.000 0.850 378 R HN 0.376 nan 8.270 nan 0.000 0.433 379 L N 2.285 123.577 121.223 0.115 0.000 2.462 379 L HA 0.104 4.468 4.340 0.040 0.000 0.272 379 L C 0.425 177.346 176.870 0.084 0.000 1.166 379 L CA 0.073 54.968 54.840 0.092 0.000 0.880 379 L CB 1.205 43.315 42.059 0.086 0.000 1.142 379 L HN 0.347 nan 8.230 nan 0.000 0.473 380 D N 2.758 123.195 120.400 0.062 0.000 2.144 380 D HA -0.129 4.535 4.640 0.040 0.000 0.199 380 D C 1.870 178.150 176.300 -0.032 0.000 0.984 380 D CA 1.544 55.548 54.000 0.007 0.000 0.834 380 D CB 0.271 41.079 40.800 0.013 0.000 0.955 380 D HN 0.708 nan 8.370 nan 0.000 0.465 381 A N 0.511 123.325 122.820 -0.009 0.000 1.978 381 A HA -0.146 4.198 4.320 0.040 0.000 0.220 381 A C 2.477 180.050 177.584 -0.019 0.000 1.170 381 A CA 1.200 53.225 52.037 -0.020 0.000 0.636 381 A CB -0.598 18.396 19.000 -0.010 0.000 0.810 381 A HN 0.163 nan 8.150 nan 0.000 0.448 382 V N 0.019 119.936 119.914 0.005 0.000 2.379 382 V HA -0.238 3.906 4.120 0.040 0.000 0.245 382 V C 2.414 178.486 176.094 -0.035 0.000 1.044 382 V CA 2.189 64.484 62.300 -0.009 0.000 1.036 382 V CB -0.655 31.200 31.823 0.053 0.000 0.664 382 V HN 0.526 nan 8.190 nan 0.000 0.453 383 K N 1.032 121.425 120.400 -0.013 0.000 2.002 383 K HA -0.174 4.170 4.320 0.040 0.000 0.209 383 K C 2.491 179.059 176.600 -0.054 0.000 1.048 383 K CA 1.965 58.233 56.287 -0.030 0.000 0.930 383 K CB -0.494 31.991 32.500 -0.026 0.000 0.714 383 K HN 0.625 nan 8.250 nan 0.000 0.438 384 S N 1.604 117.257 115.700 -0.079 0.000 2.356 384 S HA -0.154 4.340 4.470 0.040 0.000 0.223 384 S C 1.796 176.375 174.600 -0.035 0.000 1.032 384 S CA 1.276 59.430 58.200 -0.076 0.000 1.005 384 S CB -0.520 62.619 63.200 -0.102 0.000 0.867 384 S HN 0.224 nan 8.310 nan 0.000 0.449 385 N N 2.341 121.022 118.700 -0.031 0.000 2.223 385 N HA 0.026 4.790 4.740 0.040 0.000 0.185 385 N C 1.970 177.492 175.510 0.020 0.000 1.016 385 N CA 1.271 54.314 53.050 -0.012 0.000 0.863 385 N CB -0.647 37.821 38.487 -0.032 0.000 0.983 385 N HN 0.633 nan 8.380 nan 0.000 0.429 386 A N 1.273 124.092 122.820 -0.001 0.000 1.877 386 A HA 0.000 4.344 4.320 0.040 0.000 0.216 386 A C 2.433 180.062 177.584 0.076 0.000 1.186 386 A CA 1.846 53.903 52.037 0.034 0.000 0.620 386 A CB -0.817 18.160 19.000 -0.039 0.000 0.822 386 A HN 0.306 nan 8.150 nan 0.000 0.443 387 A N 0.000 122.840 122.820 0.033 0.000 1.865 387 A HA 0.098 4.442 4.320 0.040 0.000 0.217 387 A C 2.561 180.178 177.584 0.056 0.000 1.191 387 A CA 2.559 54.617 52.037 0.034 0.000 0.623 387 A CB -1.320 17.687 19.000 0.010 0.000 0.826 387 A HN 1.188 nan 8.150 nan 0.000 0.444 388 A N -1.161 121.693 122.820 0.056 0.000 1.859 388 A HA -0.259 4.085 4.320 0.040 0.000 0.218 388 A C 2.170 179.838 177.584 0.140 0.000 1.209 388 A CA 2.162 54.242 52.037 0.072 0.000 0.639 388 A CB -1.258 17.773 19.000 0.053 0.000 0.835 388 A HN 0.801 nan 8.150 nan 0.000 0.450 389 Y N -0.150 120.162 120.300 0.019 0.000 2.114 389 Y HA -0.218 4.357 4.550 0.040 0.000 0.282 389 Y C 2.146 178.101 175.900 0.093 0.000 1.165 389 Y CA 1.768 59.901 58.100 0.055 0.000 1.148 389 Y CB -0.715 37.760 38.460 0.025 0.000 0.972 389 Y HN 0.236 nan 8.280 nan 0.000 0.504 390 L N 0.836 122.092 121.223 0.056 0.000 2.013 390 L HA -0.299 4.065 4.340 0.040 0.000 0.212 390 L C 2.619 179.465 176.870 -0.039 0.000 1.073 390 L CA 2.461 57.275 54.840 -0.044 0.000 0.753 390 L CB -1.362 40.700 42.059 0.006 0.000 0.890 390 L HN 0.498 nan 8.230 nan 0.000 0.432 391 Q N -1.555 118.257 119.800 0.020 0.000 2.061 391 Q HA -0.329 4.036 4.340 0.040 0.000 0.204 391 Q C 2.300 178.323 176.000 0.038 0.000 0.984 391 Q CA 2.139 57.962 55.803 0.032 0.000 0.846 391 Q CB -0.304 28.459 28.738 0.041 0.000 0.902 391 Q HN 0.752 nan 8.270 nan 0.000 0.421 392 H N 0.071 119.114 119.070 -0.046 0.000 2.352 392 H HA -0.130 4.450 4.556 0.040 0.000 0.299 392 H C 1.872 177.166 175.328 -0.057 0.000 1.097 392 H CA 2.084 58.106 56.048 -0.044 0.000 1.311 392 H CB -0.298 29.445 29.762 -0.032 0.000 1.377 392 H HN 0.289 nan 8.280 nan 0.000 0.504 393 L N -0.772 120.281 121.223 -0.284 0.000 2.131 393 L HA -0.205 4.159 4.340 0.040 0.000 0.210 393 L C 2.519 179.264 176.870 -0.208 0.000 1.092 393 L CA 1.103 55.742 54.840 -0.336 0.000 0.759 393 L CB -0.367 41.481 42.059 -0.350 0.000 0.903 393 L HN 0.505 nan 8.230 nan 0.000 0.435 394 C N -1.837 117.393 119.300 -0.116 0.000 2.467 394 C HA -0.101 4.383 4.460 0.040 0.000 0.279 394 C C 1.445 176.420 174.990 -0.025 0.000 1.347 394 C CA -0.882 58.103 59.018 -0.055 0.000 1.748 394 C CB -0.736 26.997 27.740 -0.011 0.000 1.977 394 C HN 0.381 nan 8.230 nan 0.000 0.501 395 Y N 2.733 122.951 120.300 -0.136 0.000 2.865 395 Y HA 0.021 4.594 4.550 0.040 0.000 0.338 395 Y C 1.112 176.957 175.900 -0.092 0.000 1.269 395 Y CA 0.317 58.356 58.100 -0.101 0.000 1.585 395 Y CB -0.013 38.375 38.460 -0.120 0.000 1.224 395 Y HN 0.289 nan 8.280 nan 0.000 0.554 396 R N 2.514 122.655 120.500 -0.598 0.000 3.758 396 R HA -0.291 4.073 4.340 0.040 0.000 0.299 396 R C -1.002 175.152 176.300 -0.244 0.000 1.182 396 R CA 0.961 56.760 56.100 -0.502 0.000 0.809 396 R CB -1.970 27.893 30.300 -0.729 0.000 1.249 396 R HN 0.712 nan 8.270 nan 0.000 0.497 397 N N 0.633 119.237 118.700 -0.160 0.000 2.690 397 N HA 0.096 4.860 4.740 0.040 0.000 0.255 397 N C 0.190 175.650 175.510 -0.083 0.000 1.195 397 N CA -0.381 52.600 53.050 -0.114 0.000 0.790 397 N CB 0.807 39.226 38.487 -0.114 0.000 1.216 397 N HN -0.082 nan 8.380 nan 0.000 0.528 398 D N 1.748 122.100 120.400 -0.080 0.000 2.149 398 D HA -0.177 4.487 4.640 0.040 0.000 0.198 398 D C 1.925 178.190 176.300 -0.057 0.000 0.990 398 D CA 1.476 55.434 54.000 -0.070 0.000 0.839 398 D CB 0.386 41.139 40.800 -0.079 0.000 0.948 398 D HN 0.683 nan 8.370 nan 0.000 0.460 399 K N 1.099 121.466 120.400 -0.055 0.000 2.002 399 K HA -0.108 4.236 4.320 0.040 0.000 0.209 399 K C 2.410 178.985 176.600 -0.043 0.000 1.048 399 K CA 1.393 57.653 56.287 -0.044 0.000 0.930 399 K CB -1.281 31.195 32.500 -0.041 0.000 0.714 399 K HN 0.084 nan 8.250 nan 0.000 0.438 400 V N 1.685 121.569 119.914 -0.051 0.000 2.332 400 V HA -0.330 3.814 4.120 0.040 0.000 0.248 400 V C 2.550 178.618 176.094 -0.043 0.000 1.055 400 V CA 2.452 64.721 62.300 -0.052 0.000 1.038 400 V CB -0.487 31.292 31.823 -0.073 0.000 0.651 400 V HN 0.593 nan 8.190 nan 0.000 0.450 401 K N -0.325 120.050 120.400 -0.041 0.000 2.002 401 K HA -0.172 4.172 4.320 0.040 0.000 0.209 401 K C 2.260 178.844 176.600 -0.026 0.000 1.048 401 K CA 1.976 58.246 56.287 -0.028 0.000 0.930 401 K CB -0.588 31.898 32.500 -0.024 0.000 0.714 401 K HN 0.422 nan 8.250 nan 0.000 0.438 402 T N 1.514 116.050 114.554 -0.031 0.000 2.759 402 T HA -0.143 4.231 4.350 0.040 0.000 0.269 402 T C 1.249 175.936 174.700 -0.021 0.000 1.042 402 T CA 1.619 63.703 62.100 -0.027 0.000 1.140 402 T CB -0.302 68.549 68.868 -0.030 0.000 0.864 402 T HN 0.187 nan 8.240 nan 0.000 0.455 403 D N 0.751 121.138 120.400 -0.022 0.000 2.084 403 D HA -0.066 4.598 4.640 0.040 0.000 0.194 403 D C 2.290 178.582 176.300 -0.013 0.000 0.990 403 D CA 0.716 54.705 54.000 -0.017 0.000 0.826 403 D CB -0.681 40.108 40.800 -0.020 0.000 0.971 403 D HN 0.175 nan 8.370 nan 0.000 0.453 404 V N 1.015 120.919 119.914 -0.016 0.000 2.370 404 V HA -0.290 3.854 4.120 0.040 0.000 0.252 404 V C 2.521 178.611 176.094 -0.006 0.000 1.068 404 V CA 1.976 64.269 62.300 -0.010 0.000 1.061 404 V CB -0.499 31.317 31.823 -0.011 0.000 0.656 404 V HN 0.167 nan 8.190 nan 0.000 0.455 405 R N 0.436 120.931 120.500 -0.009 0.000 2.070 405 R HA -0.197 4.167 4.340 0.040 0.000 0.232 405 R C 2.394 178.691 176.300 -0.005 0.000 1.138 405 R CA 1.895 57.990 56.100 -0.008 0.000 0.936 405 R CB -0.237 30.056 30.300 -0.013 0.000 0.839 405 R HN 0.407 nan 8.270 nan 0.000 0.429 406 K N 0.303 120.699 120.400 -0.006 0.000 2.211 406 K HA -0.085 4.259 4.320 0.040 0.000 0.204 406 K C 1.752 178.352 176.600 0.001 0.000 1.047 406 K CA 1.134 57.419 56.287 -0.003 0.000 0.935 406 K CB -0.043 32.454 32.500 -0.005 0.000 0.728 406 K HN 0.246 nan 8.250 nan 0.000 0.452 407 L N 0.369 121.594 121.223 0.002 0.000 2.599 407 L HA -0.060 4.304 4.340 0.040 0.000 0.230 407 L C 0.251 177.127 176.870 0.010 0.000 1.141 407 L CA 0.108 54.952 54.840 0.007 0.000 0.877 407 L CB -0.052 42.011 42.059 0.007 0.000 1.009 407 L HN -0.021 nan 8.230 nan 0.000 0.447 408 K N -1.194 119.211 120.400 0.008 0.000 3.339 408 K HA -0.173 4.172 4.320 0.040 0.000 0.299 408 K C 1.251 177.859 176.600 0.014 0.000 1.270 408 K CA 0.592 56.886 56.287 0.011 0.000 0.875 408 K CB -2.661 29.847 32.500 0.014 0.000 1.298 408 K HN 0.704 nan 8.250 nan 0.000 0.485 409 G N -0.196 108.611 108.800 0.012 0.000 2.484 409 G HA2 -0.030 3.954 3.960 0.040 0.000 0.218 409 G HA3 -0.030 3.954 3.960 0.040 0.000 0.218 409 G C 1.285 176.194 174.900 0.016 0.000 1.130 409 G CA 0.867 45.976 45.100 0.015 0.000 0.784 409 G HN 0.584 nan 8.290 nan 0.000 0.543 410 I N 1.202 121.778 120.570 0.011 0.000 2.202 410 I HA -0.071 4.123 4.170 0.040 0.000 0.242 410 I C -0.218 175.907 176.117 0.015 0.000 1.091 410 I CA 0.823 62.130 61.300 0.011 0.000 1.368 410 I CB -0.635 37.367 38.000 0.003 0.000 1.058 410 I HN 0.097 nan 8.210 nan 0.000 0.410 411 P HA -0.113 nan 4.420 nan 0.000 0.218 411 P C 1.860 179.176 177.300 0.026 0.000 1.148 411 P CA 1.110 64.220 63.100 0.016 0.000 0.822 411 P CB 0.009 31.717 31.700 0.014 0.000 0.784 412 V N -0.491 119.441 119.914 0.030 0.000 2.270 412 V HA -0.227 3.917 4.120 0.040 0.000 0.245 412 V C 2.462 178.582 176.094 0.044 0.000 1.043 412 V CA 1.633 63.957 62.300 0.040 0.000 1.014 412 V CB -1.376 30.472 31.823 0.041 0.000 0.645 412 V HN 0.041 nan 8.190 nan 0.000 0.447 413 L N -0.251 120.995 121.223 0.037 0.000 2.012 413 L HA -0.193 4.171 4.340 0.040 0.000 0.210 413 L C 2.541 179.439 176.870 0.046 0.000 1.073 413 L CA 1.364 56.228 54.840 0.040 0.000 0.748 413 L CB -0.820 41.259 42.059 0.033 0.000 0.891 413 L HN 0.178 nan 8.230 nan 0.000 0.431 414 V N 0.351 120.287 119.914 0.036 0.000 2.282 414 V HA -0.289 3.855 4.120 0.040 0.000 0.249 414 V C 2.652 178.771 176.094 0.041 0.000 1.057 414 V CA 2.168 64.487 62.300 0.032 0.000 1.032 414 V CB -1.404 30.430 31.823 0.017 0.000 0.645 414 V HN 0.619 nan 8.190 nan 0.000 0.447 415 G N -0.310 108.516 108.800 0.044 0.000 2.469 415 G HA2 -0.264 3.720 3.960 0.040 0.000 0.219 415 G HA3 -0.264 3.720 3.960 0.040 0.000 0.219 415 G C 1.526 176.475 174.900 0.083 0.000 1.150 415 G CA 1.108 46.241 45.100 0.055 0.000 0.763 415 G HN 0.501 nan 8.290 nan 0.000 0.561 416 L N 0.155 121.437 121.223 0.097 0.000 2.362 416 L HA 0.056 4.420 4.340 0.040 0.000 0.219 416 L C 2.647 179.615 176.870 0.164 0.000 1.134 416 L CA 0.037 54.961 54.840 0.140 0.000 0.807 416 L CB -0.282 41.837 42.059 0.100 0.000 0.927 416 L HN 0.214 nan 8.230 nan 0.000 0.447 417 L N -0.527 120.766 121.223 0.116 0.000 2.261 417 L HA -0.218 4.146 4.340 0.040 0.000 0.216 417 L C 1.560 178.484 176.870 0.091 0.000 1.114 417 L CA 0.911 55.816 54.840 0.107 0.000 0.777 417 L CB -0.408 41.686 42.059 0.059 0.000 0.910 417 L HN 0.298 nan 8.230 nan 0.000 0.440 418 D N -2.237 118.222 120.400 0.098 0.000 2.339 418 D HA -0.041 4.623 4.640 0.040 0.000 0.217 418 D C 0.751 177.124 176.300 0.123 0.000 1.050 418 D CA 0.223 54.266 54.000 0.071 0.000 0.856 418 D CB 0.042 40.866 40.800 0.040 0.000 0.922 418 D HN 0.245 nan 8.370 nan 0.000 0.518 419 H N 1.570 120.707 119.070 0.113 0.000 2.848 419 H HA 0.025 4.605 4.556 0.040 0.000 0.341 419 H C -1.531 173.925 175.328 0.212 0.000 1.060 419 H CA -1.070 55.057 56.048 0.132 0.000 1.444 419 H CB 1.803 31.636 29.762 0.117 0.000 1.446 419 H HN -0.156 nan 8.280 nan 0.000 0.583 420 P HA -0.084 nan 4.420 nan 0.000 0.215 420 P C -0.090 177.430 177.300 0.367 0.000 1.153 420 P CA 1.697 64.921 63.100 0.206 0.000 0.853 420 P CB 0.128 31.853 31.700 0.041 0.000 0.788 421 K N 1.316 121.994 120.400 0.464 0.000 2.339 421 K HA 0.109 4.453 4.320 0.040 0.000 0.286 421 K C 1.085 177.557 176.600 -0.212 0.000 1.050 421 K CA -0.180 56.206 56.287 0.166 0.000 0.956 421 K CB -0.481 32.095 32.500 0.127 0.000 0.990 421 K HN 0.075 nan 8.250 nan 0.000 0.475 422 K N 1.132 121.310 120.400 -0.369 0.000 2.097 422 K HA -0.198 4.146 4.320 0.040 0.000 0.206 422 K C 1.530 177.766 176.600 -0.607 0.000 1.049 422 K CA 2.151 57.887 56.287 -0.918 0.000 0.933 422 K CB 0.052 32.418 32.500 -0.223 0.000 0.717 422 K HN 0.802 nan 8.250 nan 0.000 0.442 423 E N 0.176 120.195 120.200 -0.302 0.000 2.118 423 E HA -0.191 4.183 4.350 0.040 0.000 0.195 423 E C 2.020 178.490 176.600 -0.217 0.000 0.992 423 E CA 1.548 57.830 56.400 -0.198 0.000 0.804 423 E CB -0.048 29.574 29.700 -0.130 0.000 0.741 423 E HN 0.143 nan 8.360 nan 0.000 0.458 424 V N 2.278 122.015 119.914 -0.295 0.000 2.283 424 V HA -0.250 3.894 4.120 0.040 0.000 0.243 424 V C 2.493 178.503 176.094 -0.139 0.000 1.039 424 V CA 2.167 64.300 62.300 -0.279 0.000 1.016 424 V CB -0.952 30.511 31.823 -0.600 0.000 0.650 424 V HN 0.461 nan 8.190 nan 0.000 0.449 425 H N -0.209 118.850 119.070 -0.018 0.000 2.299 425 H HA -0.147 4.433 4.556 0.040 0.000 0.302 425 H C 2.368 177.709 175.328 0.022 0.000 1.078 425 H CA 1.838 57.904 56.048 0.030 0.000 1.323 425 H CB -0.694 29.110 29.762 0.069 0.000 1.381 425 H HN 0.323 nan 8.280 nan 0.000 0.498 426 L N 2.342 123.615 121.223 0.084 0.000 2.064 426 L HA -0.132 4.232 4.340 0.040 0.000 0.216 426 L C 2.622 179.509 176.870 0.029 0.000 1.077 426 L CA 2.169 57.056 54.840 0.078 0.000 0.766 426 L CB -1.166 40.894 42.059 0.003 0.000 0.890 426 L HN 0.491 nan 8.230 nan 0.000 0.435 427 G N -1.371 107.418 108.800 -0.018 0.000 2.484 427 G HA2 -0.246 3.738 3.960 0.040 0.000 0.215 427 G HA3 -0.246 3.738 3.960 0.040 0.000 0.215 427 G C 1.623 176.535 174.900 0.019 0.000 1.219 427 G CA 1.291 46.386 45.100 -0.009 0.000 0.791 427 G HN 0.692 nan 8.290 nan 0.000 0.550 428 A N -0.117 122.719 122.820 0.027 0.000 1.884 428 A HA -0.247 4.098 4.320 0.040 0.000 0.219 428 A C 2.625 180.241 177.584 0.054 0.000 1.197 428 A CA 2.220 54.284 52.037 0.044 0.000 0.637 428 A CB -1.397 17.640 19.000 0.061 0.000 0.827 428 A HN 0.567 nan 8.150 nan 0.000 0.450 429 C N -0.820 118.522 119.300 0.071 0.000 2.413 429 C HA -0.004 4.480 4.460 0.040 0.000 0.277 429 C C 2.939 177.961 174.990 0.054 0.000 1.265 429 C CA 1.178 60.238 59.018 0.070 0.000 1.752 429 C CB -1.694 26.100 27.740 0.089 0.000 1.998 429 C HN 0.664 nan 8.230 nan 0.000 0.489 430 G N -0.390 108.436 108.800 0.044 0.000 2.422 430 G HA2 0.017 4.001 3.960 0.040 0.000 0.218 430 G HA3 0.017 4.001 3.960 0.040 0.000 0.218 430 G C 1.906 176.827 174.900 0.034 0.000 1.140 430 G CA 1.024 46.143 45.100 0.032 0.000 0.775 430 G HN 0.711 nan 8.290 nan 0.000 0.545 431 A N 0.686 123.528 122.820 0.036 0.000 1.873 431 A HA 0.128 4.472 4.320 0.040 0.000 0.215 431 A C 2.410 180.018 177.584 0.039 0.000 1.186 431 A CA 1.148 53.206 52.037 0.034 0.000 0.616 431 A CB -0.454 18.564 19.000 0.030 0.000 0.823 431 A HN 0.329 nan 8.150 nan 0.000 0.442 432 L N -0.452 120.796 121.223 0.041 0.000 2.046 432 L HA -0.218 4.146 4.340 0.040 0.000 0.208 432 L C 2.661 179.563 176.870 0.053 0.000 1.077 432 L CA 1.800 56.666 54.840 0.043 0.000 0.747 432 L CB -0.439 41.646 42.059 0.044 0.000 0.896 432 L HN 0.457 nan 8.230 nan 0.000 0.432 433 K N 0.431 120.864 120.400 0.055 0.000 2.034 433 K HA -0.255 4.089 4.320 0.040 0.000 0.214 433 K C 1.897 178.542 176.600 0.075 0.000 1.051 433 K CA 2.204 58.526 56.287 0.060 0.000 0.931 433 K CB -0.104 32.421 32.500 0.043 0.000 0.715 433 K HN 0.283 nan 8.250 nan 0.000 0.446 434 N N 0.900 119.643 118.700 0.072 0.000 2.120 434 N HA -0.121 4.643 4.740 0.040 0.000 0.188 434 N C 1.840 177.417 175.510 0.111 0.000 1.024 434 N CA 1.252 54.364 53.050 0.104 0.000 0.852 434 N CB -0.267 38.279 38.487 0.098 0.000 1.003 434 N HN 0.269 nan 8.380 nan 0.000 0.424 435 I N 0.455 121.066 120.570 0.069 0.000 2.567 435 I HA -0.188 4.006 4.170 0.040 0.000 0.257 435 I C 1.696 177.843 176.117 0.050 0.000 1.184 435 I CA 0.913 62.240 61.300 0.045 0.000 1.451 435 I CB -0.284 37.731 38.000 0.025 0.000 1.089 435 I HN 0.164 nan 8.210 nan 0.000 0.441 436 S N -0.256 115.491 115.700 0.079 0.000 2.593 436 S HA 0.040 4.534 4.470 0.040 0.000 0.217 436 S C 0.295 174.968 174.600 0.120 0.000 0.966 436 S CA -0.413 57.833 58.200 0.077 0.000 0.914 436 S CB -0.272 62.976 63.200 0.081 0.000 0.776 436 S HN 0.288 nan 8.310 nan 0.000 0.523 437 F N 1.348 121.280 119.950 -0.030 0.000 2.495 437 F HA 0.707 5.257 4.527 0.039 0.000 0.327 437 F C 0.314 176.081 175.800 -0.054 0.000 1.103 437 F CA 0.754 58.723 58.000 -0.051 0.000 0.949 437 F CB 1.383 40.347 39.000 -0.060 0.000 1.142 437 F HN 0.398 nan 8.300 nan 0.000 0.457 438 G N 2.665 110.930 108.800 -0.892 0.000 2.343 438 G HA2 0.302 4.287 3.960 0.040 0.000 0.465 438 G HA3 0.302 4.287 3.960 0.040 0.000 0.465 438 G C -0.041 174.639 174.900 -0.367 0.000 1.282 438 G CA -0.204 44.503 45.100 -0.654 0.000 0.996 438 G HN 1.050 nan 8.290 nan 0.000 0.521 439 R N -0.499 119.846 120.500 -0.259 0.000 2.115 439 R HA 0.192 4.556 4.340 0.040 0.000 0.226 439 R C 1.399 177.636 176.300 -0.106 0.000 1.100 439 R CA 2.204 58.205 56.100 -0.166 0.000 0.980 439 R CB -0.665 29.557 30.300 -0.131 0.000 0.875 439 R HN 0.966 nan 8.270 nan 0.000 0.445 440 D N 0.998 121.341 120.400 -0.095 0.000 2.489 440 D HA 0.004 4.668 4.640 0.040 0.000 0.237 440 D C 0.496 176.775 176.300 -0.035 0.000 1.212 440 D CA -0.138 53.828 54.000 -0.056 0.000 1.058 440 D CB 0.657 41.426 40.800 -0.052 0.000 1.098 440 D HN 0.242 nan 8.370 nan 0.000 0.509 441 Q N 1.594 121.392 119.800 -0.003 0.000 2.443 441 Q HA -0.124 4.240 4.340 0.040 0.000 0.213 441 Q C 0.819 176.828 176.000 0.015 0.000 0.982 441 Q CA 0.779 56.619 55.803 0.063 0.000 0.894 441 Q CB 0.134 28.975 28.738 0.171 0.000 0.947 441 Q HN 0.570 nan 8.270 nan 0.000 0.480 442 D N 0.163 120.559 120.400 -0.007 0.000 2.224 442 D HA -0.076 4.588 4.640 0.040 0.000 0.205 442 D C 1.315 177.584 176.300 -0.051 0.000 0.965 442 D CA 0.366 54.346 54.000 -0.033 0.000 0.852 442 D CB 0.005 40.795 40.800 -0.017 0.000 0.947 442 D HN 0.217 nan 8.370 nan 0.000 0.494 443 N N 1.074 119.749 118.700 -0.041 0.000 2.149 443 N HA -0.133 4.631 4.740 0.040 0.000 0.188 443 N C 1.639 177.119 175.510 -0.049 0.000 1.019 443 N CA 0.786 53.813 53.050 -0.037 0.000 0.857 443 N CB -0.062 38.408 38.487 -0.028 0.000 0.997 443 N HN 0.309 nan 8.380 nan 0.000 0.426 444 K N 0.544 120.902 120.400 -0.071 0.000 2.001 444 K HA 0.005 4.349 4.320 0.040 0.000 0.208 444 K C 1.970 178.475 176.600 -0.158 0.000 1.048 444 K CA 0.671 56.901 56.287 -0.096 0.000 0.932 444 K CB -0.085 32.355 32.500 -0.101 0.000 0.715 444 K HN 0.042 nan 8.250 nan 0.000 0.437 445 I N 1.637 122.056 120.570 -0.252 0.000 2.145 445 I HA -0.320 3.874 4.170 0.040 0.000 0.244 445 I C 2.512 178.565 176.117 -0.106 0.000 1.075 445 I CA 1.646 62.815 61.300 -0.219 0.000 1.332 445 I CB -1.502 36.389 38.000 -0.183 0.000 1.033 445 I HN 0.167 nan 8.210 nan 0.000 0.410 446 A N 0.994 123.769 122.820 -0.075 0.000 1.877 446 A HA -0.185 4.160 4.320 0.040 0.000 0.216 446 A C 2.399 179.963 177.584 -0.034 0.000 1.186 446 A CA 1.562 53.573 52.037 -0.043 0.000 0.620 446 A CB -0.779 18.203 19.000 -0.030 0.000 0.822 446 A HN 0.399 nan 8.150 nan 0.000 0.443 447 I N -0.279 120.271 120.570 -0.034 0.000 2.163 447 I HA -0.317 3.877 4.170 0.040 0.000 0.243 447 I C 2.561 178.663 176.117 -0.025 0.000 1.085 447 I CA 2.065 63.354 61.300 -0.019 0.000 1.347 447 I CB -0.337 37.658 38.000 -0.008 0.000 1.044 447 I HN 0.481 nan 8.210 nan 0.000 0.408 448 K N 1.362 121.739 120.400 -0.039 0.000 2.032 448 K HA -0.228 4.116 4.320 0.040 0.000 0.209 448 K C 1.787 178.369 176.600 -0.030 0.000 1.048 448 K CA 2.120 58.387 56.287 -0.034 0.000 0.927 448 K CB -0.167 32.306 32.500 -0.045 0.000 0.712 448 K HN 0.159 nan 8.250 nan 0.000 0.441 449 N N 0.081 118.762 118.700 -0.032 0.000 2.520 449 N HA -0.084 4.680 4.740 0.040 0.000 0.185 449 N C 0.653 176.153 175.510 -0.016 0.000 1.068 449 N CA 1.199 54.236 53.050 -0.021 0.000 0.911 449 N CB -0.171 38.302 38.487 -0.022 0.000 0.961 449 N HN 0.525 nan 8.380 nan 0.000 0.446 450 C N -1.248 118.042 119.300 -0.018 0.000 2.469 450 C HA 0.408 4.892 4.460 0.040 0.000 0.298 450 C C -0.189 174.788 174.990 -0.022 0.000 1.436 450 C CA -1.099 57.911 59.018 -0.014 0.000 1.783 450 C CB -0.880 26.856 27.740 -0.006 0.000 2.726 450 C HN 0.161 nan 8.230 nan 0.000 0.541 451 D N 0.680 121.058 120.400 -0.036 0.000 2.870 451 D HA -0.158 4.506 4.640 0.040 0.000 0.228 451 D C 1.493 177.757 176.300 -0.060 0.000 1.147 451 D CA 1.321 55.282 54.000 -0.065 0.000 0.757 451 D CB -1.407 39.353 40.800 -0.066 0.000 1.091 451 D HN 0.752 nan 8.370 nan 0.000 0.429 452 G N 0.165 108.944 108.800 -0.036 0.000 2.505 452 G HA2 -0.262 3.722 3.960 0.040 0.000 0.220 452 G HA3 -0.262 3.722 3.960 0.040 0.000 0.220 452 G C 1.752 176.637 174.900 -0.026 0.000 1.145 452 G CA 1.262 46.351 45.100 -0.019 0.000 0.761 452 G HN 0.423 nan 8.290 nan 0.000 0.571 453 V N 1.726 121.612 119.914 -0.046 0.000 2.358 453 V HA -0.075 4.069 4.120 0.040 0.000 0.246 453 V C 0.234 176.285 176.094 -0.071 0.000 1.047 453 V CA 2.023 64.304 62.300 -0.033 0.000 1.035 453 V CB -0.908 30.915 31.823 0.000 0.000 0.658 453 V HN 0.303 nan 8.190 nan 0.000 0.452 454 P HA -0.047 nan 4.420 nan 0.000 0.217 454 P C 1.716 178.978 177.300 -0.064 0.000 1.151 454 P CA 1.689 64.683 63.100 -0.176 0.000 0.828 454 P CB -0.088 31.431 31.700 -0.301 0.000 0.788 455 A N -0.094 122.695 122.820 -0.052 0.000 1.851 455 A HA -0.197 4.147 4.320 0.040 0.000 0.216 455 A C 2.205 179.788 177.584 -0.002 0.000 1.195 455 A CA 1.610 53.637 52.037 -0.018 0.000 0.622 455 A CB -1.751 17.245 19.000 -0.007 0.000 0.831 455 A HN 0.082 nan 8.150 nan 0.000 0.444 456 L N -0.545 120.682 121.223 0.007 0.000 2.043 456 L HA -0.229 4.135 4.340 0.040 0.000 0.212 456 L C 2.551 179.439 176.870 0.029 0.000 1.075 456 L CA 1.451 56.306 54.840 0.026 0.000 0.752 456 L CB -0.596 41.487 42.059 0.039 0.000 0.891 456 L HN 0.274 nan 8.230 nan 0.000 0.432 457 V N -0.582 119.350 119.914 0.029 0.000 2.427 457 V HA -0.275 3.869 4.120 0.040 0.000 0.248 457 V C 2.641 178.754 176.094 0.032 0.000 1.051 457 V CA 1.692 64.019 62.300 0.045 0.000 1.048 457 V CB -0.568 31.295 31.823 0.066 0.000 0.666 457 V HN 0.402 nan 8.190 nan 0.000 0.456 458 R N -0.620 119.890 120.500 0.016 0.000 2.081 458 R HA -0.164 4.200 4.340 0.040 0.000 0.235 458 R C 2.228 178.522 176.300 -0.011 0.000 1.131 458 R CA 1.562 57.666 56.100 0.006 0.000 0.960 458 R CB -0.308 29.991 30.300 -0.002 0.000 0.856 458 R HN 0.408 nan 8.270 nan 0.000 0.436 459 L N 0.773 121.983 121.223 -0.022 0.000 2.056 459 L HA -0.114 4.250 4.340 0.040 0.000 0.207 459 L C 1.987 178.840 176.870 -0.027 0.000 1.078 459 L CA 1.409 56.211 54.840 -0.064 0.000 0.749 459 L CB -0.669 41.347 42.059 -0.072 0.000 0.901 459 L HN 0.214 nan 8.230 nan 0.000 0.433 460 L N -0.280 120.952 121.223 0.016 0.000 2.042 460 L HA -0.198 4.166 4.340 0.040 0.000 0.210 460 L C 2.611 179.508 176.870 0.045 0.000 1.076 460 L CA 1.683 56.552 54.840 0.048 0.000 0.749 460 L CB -0.767 41.331 42.059 0.065 0.000 0.893 460 L HN 0.233 nan 8.230 nan 0.000 0.432 461 R N 0.557 121.076 120.500 0.032 0.000 2.170 461 R HA -0.169 4.196 4.340 0.040 0.000 0.242 461 R C 1.784 178.097 176.300 0.022 0.000 1.145 461 R CA 1.734 57.850 56.100 0.028 0.000 0.984 461 R CB -0.460 29.854 30.300 0.023 0.000 0.869 461 R HN 0.661 nan 8.270 nan 0.000 0.455 462 K N -1.072 119.333 120.400 0.009 0.000 2.402 462 K HA 0.328 4.672 4.320 0.040 0.000 0.204 462 K C 0.346 176.958 176.600 0.021 0.000 1.056 462 K CA 0.007 56.297 56.287 0.006 0.000 1.069 462 K CB 0.664 33.154 32.500 -0.016 0.000 0.888 462 K HN -0.096 nan 8.250 nan 0.000 0.546 463 A N 1.876 124.717 122.820 0.035 0.000 2.520 463 A HA 0.117 4.461 4.320 0.040 0.000 0.235 463 A C 0.607 178.263 177.584 0.121 0.000 1.065 463 A CA -0.199 51.888 52.037 0.083 0.000 0.764 463 A CB 0.283 19.351 19.000 0.112 0.000 1.002 463 A HN 0.366 nan 8.150 nan 0.000 0.502 464 R N 0.152 120.741 120.500 0.148 0.000 2.435 464 R HA 0.129 4.494 4.340 0.040 0.000 0.221 464 R C -0.779 175.663 176.300 0.237 0.000 0.885 464 R CA 0.140 56.339 56.100 0.166 0.000 1.018 464 R CB 0.370 30.744 30.300 0.124 0.000 1.259 464 R HN 0.804 nan 8.270 nan 0.000 0.597 465 D N 0.593 121.115 120.400 0.203 0.000 2.272 465 D HA 0.140 4.804 4.640 0.040 0.000 0.247 465 D C 0.850 177.207 176.300 0.095 0.000 0.990 465 D CA -0.486 53.611 54.000 0.162 0.000 0.931 465 D CB 1.992 42.836 40.800 0.073 0.000 1.195 465 D HN -0.208 nan 8.370 nan 0.000 0.477 466 M N 1.211 120.690 119.600 -0.201 0.000 2.086 466 M HA -0.198 4.306 4.480 0.040 0.000 0.261 466 M C 1.528 177.658 176.300 -0.283 0.000 1.067 466 M CA 1.776 56.684 55.300 -0.653 0.000 1.116 466 M CB -0.069 31.833 32.600 -1.163 0.000 1.348 466 M HN 0.383 nan 8.290 nan 0.000 0.407 467 D N 0.769 121.057 120.400 -0.186 0.000 2.126 467 D HA -0.275 4.389 4.640 0.040 0.000 0.190 467 D C 1.897 178.182 176.300 -0.027 0.000 1.001 467 D CA 1.885 55.825 54.000 -0.100 0.000 0.841 467 D CB -1.183 39.575 40.800 -0.072 0.000 0.949 467 D HN 0.446 nan 8.370 nan 0.000 0.446 468 L N 0.877 122.115 121.223 0.024 0.000 2.017 468 L HA -0.107 4.257 4.340 0.040 0.000 0.208 468 L C 2.375 179.293 176.870 0.080 0.000 1.073 468 L CA 2.254 57.139 54.840 0.075 0.000 0.745 468 L CB -1.151 40.984 42.059 0.126 0.000 0.894 468 L HN 0.085 nan 8.230 nan 0.000 0.432 469 T N -0.640 113.973 114.554 0.098 0.000 2.684 469 T HA -0.190 4.184 4.350 0.040 0.000 0.267 469 T C 1.748 176.509 174.700 0.103 0.000 1.036 469 T CA 1.336 63.525 62.100 0.149 0.000 1.148 469 T CB -0.295 68.753 68.868 0.300 0.000 0.863 469 T HN 0.337 nan 8.240 nan 0.000 0.436 470 E N 0.670 120.888 120.200 0.029 0.000 2.068 470 E HA -0.159 4.215 4.350 0.040 0.000 0.207 470 E C 2.389 179.020 176.600 0.052 0.000 1.032 470 E CA 1.261 57.670 56.400 0.016 0.000 0.839 470 E CB -0.620 29.050 29.700 -0.050 0.000 0.758 470 E HN 0.323 nan 8.360 nan 0.000 0.457 471 V N 1.474 121.414 119.914 0.044 0.000 2.307 471 V HA -0.255 3.889 4.120 0.040 0.000 0.245 471 V C 2.560 178.701 176.094 0.078 0.000 1.045 471 V CA 1.687 64.019 62.300 0.053 0.000 1.024 471 V CB -0.496 31.353 31.823 0.044 0.000 0.651 471 V HN 0.234 nan 8.190 nan 0.000 0.449 472 I N 1.240 121.862 120.570 0.085 0.000 2.091 472 I HA -0.315 3.879 4.170 0.040 0.000 0.239 472 I C 2.824 179.008 176.117 0.111 0.000 1.061 472 I CA 2.405 63.761 61.300 0.093 0.000 1.317 472 I CB -1.141 36.913 38.000 0.091 0.000 1.031 472 I HN 0.538 nan 8.210 nan 0.000 0.401 473 T N -0.997 113.630 114.554 0.122 0.000 2.788 473 T HA -0.088 4.286 4.350 0.040 0.000 0.268 473 T C 2.004 176.824 174.700 0.201 0.000 1.044 473 T CA 1.171 63.355 62.100 0.139 0.000 1.139 473 T CB -1.245 67.698 68.868 0.125 0.000 0.867 473 T HN 0.456 nan 8.240 nan 0.000 0.454 474 G N 1.410 110.330 108.800 0.200 0.000 2.446 474 G HA2 -0.197 3.787 3.960 0.040 0.000 0.217 474 G HA3 -0.197 3.787 3.960 0.040 0.000 0.217 474 G C 1.734 176.757 174.900 0.205 0.000 1.168 474 G CA 1.454 46.701 45.100 0.245 0.000 0.771 474 G HN 0.538 nan 8.290 nan 0.000 0.551 475 T N 1.390 116.030 114.554 0.144 0.000 2.684 475 T HA -0.064 4.310 4.350 0.040 0.000 0.267 475 T C 2.413 177.205 174.700 0.154 0.000 1.036 475 T CA 1.013 63.187 62.100 0.123 0.000 1.148 475 T CB -0.255 68.669 68.868 0.094 0.000 0.863 475 T HN 0.141 nan 8.240 nan 0.000 0.436 476 L N -0.604 120.718 121.223 0.165 0.000 2.042 476 L HA -0.129 4.235 4.340 0.040 0.000 0.210 476 L C 2.554 179.576 176.870 0.252 0.000 1.076 476 L CA 1.396 56.336 54.840 0.167 0.000 0.749 476 L CB -0.461 41.679 42.059 0.135 0.000 0.893 476 L HN 0.407 nan 8.230 nan 0.000 0.432 477 W N 1.570 122.906 121.300 0.059 0.000 2.335 477 W HA -0.229 4.454 4.660 0.038 0.000 0.311 477 W C 2.486 179.052 176.519 0.079 0.000 1.213 477 W CA 1.605 58.987 57.345 0.063 0.000 1.274 477 W CB -0.771 28.723 29.460 0.057 0.000 1.148 477 W HN 0.203 nan 8.180 nan 0.000 0.498 478 N N 0.267 119.093 118.700 0.210 0.000 2.069 478 N HA -0.191 4.573 4.740 0.040 0.000 0.191 478 N C 1.980 177.567 175.510 0.128 0.000 1.031 478 N CA 2.151 55.261 53.050 0.101 0.000 0.852 478 N CB -1.072 37.486 38.487 0.119 0.000 1.018 478 N HN 0.237 nan 8.380 nan 0.000 0.423 479 L N 0.726 122.034 121.223 0.141 0.000 2.093 479 L HA -0.103 4.261 4.340 0.040 0.000 0.208 479 L C 2.241 179.200 176.870 0.149 0.000 1.085 479 L CA 1.093 56.003 54.840 0.116 0.000 0.755 479 L CB -0.483 41.630 42.059 0.091 0.000 0.904 479 L HN 0.231 nan 8.230 nan 0.000 0.435 480 S N -0.986 114.825 115.700 0.186 0.000 2.507 480 S HA -0.131 4.364 4.470 0.040 0.000 0.235 480 S C 1.995 176.702 174.600 0.179 0.000 0.988 480 S CA 0.858 59.169 58.200 0.184 0.000 0.944 480 S CB -0.498 62.828 63.200 0.209 0.000 0.762 480 S HN 0.518 nan 8.310 nan 0.000 0.526 481 S N -0.133 115.671 115.700 0.174 0.000 2.555 481 S HA -0.015 4.479 4.470 0.040 0.000 0.230 481 S C 0.392 175.052 174.600 0.100 0.000 0.978 481 S CA 0.069 58.343 58.200 0.123 0.000 0.934 481 S CB -0.765 62.479 63.200 0.073 0.000 0.766 481 S HN 0.828 nan 8.310 nan 0.000 0.533 482 H N 0.730 119.823 119.070 0.038 0.000 2.551 482 H HA 0.357 4.937 4.556 0.041 0.000 0.321 482 H C 0.460 175.801 175.328 0.022 0.000 1.028 482 H CA -0.572 55.487 56.048 0.019 0.000 1.215 482 H CB 0.732 30.502 29.762 0.013 0.000 1.414 482 H HN -0.039 nan 8.280 nan 0.000 0.480 483 D N 2.474 122.811 120.400 -0.105 0.000 2.133 483 D HA -0.179 4.485 4.640 0.040 0.000 0.192 483 D C 1.395 177.788 176.300 0.155 0.000 1.001 483 D CA 1.698 55.703 54.000 0.009 0.000 0.844 483 D CB 0.196 40.953 40.800 -0.071 0.000 0.944 483 D HN 0.541 nan 8.370 nan 0.000 0.447 484 S N 0.103 116.023 115.700 0.366 0.000 2.493 484 S HA -0.072 4.422 4.470 0.040 0.000 0.243 484 S C 1.881 176.584 174.600 0.171 0.000 0.991 484 S CA 0.434 58.796 58.200 0.271 0.000 0.957 484 S CB 0.025 63.398 63.200 0.289 0.000 0.756 484 S HN 0.347 nan 8.310 nan 0.000 0.521 485 I N -0.189 120.499 120.570 0.197 0.000 4.139 485 I HA 0.092 4.286 4.170 0.040 0.000 0.335 485 I C 1.714 177.890 176.117 0.098 0.000 1.327 485 I CA 0.013 61.374 61.300 0.102 0.000 1.112 485 I CB 0.036 38.075 38.000 0.065 0.000 1.058 485 I HN 0.089 nan 8.210 nan 0.000 0.396 486 K N 1.026 121.486 120.400 0.100 0.000 2.002 486 K HA -0.105 4.239 4.320 0.040 0.000 0.209 486 K C 2.023 178.654 176.600 0.052 0.000 1.048 486 K CA 1.259 57.589 56.287 0.072 0.000 0.930 486 K CB -0.192 32.342 32.500 0.057 0.000 0.714 486 K HN 0.157 nan 8.250 nan 0.000 0.438 487 M N 1.343 120.971 119.600 0.045 0.000 2.202 487 M HA -0.150 4.354 4.480 0.040 0.000 0.262 487 M C 2.080 178.402 176.300 0.035 0.000 1.063 487 M CA 1.486 56.803 55.300 0.027 0.000 1.097 487 M CB -0.812 31.800 32.600 0.021 0.000 1.382 487 M HN 0.134 nan 8.290 nan 0.000 0.413 488 E N 0.631 120.873 120.200 0.071 0.000 2.038 488 E HA -0.157 4.217 4.350 0.040 0.000 0.195 488 E C 1.876 178.566 176.600 0.151 0.000 1.000 488 E CA 1.615 58.094 56.400 0.132 0.000 0.803 488 E CB -0.323 29.451 29.700 0.124 0.000 0.750 488 E HN 0.536 nan 8.360 nan 0.000 0.448 489 I N -0.364 120.266 120.570 0.101 0.000 2.286 489 I HA -0.242 3.952 4.170 0.040 0.000 0.248 489 I C 2.221 178.363 176.117 0.041 0.000 1.115 489 I CA 0.644 61.996 61.300 0.088 0.000 1.392 489 I CB -0.146 37.899 38.000 0.075 0.000 1.065 489 I HN 0.065 nan 8.210 nan 0.000 0.418 490 V N 0.773 120.692 119.914 0.009 0.000 2.255 490 V HA -0.323 3.821 4.120 0.040 0.000 0.247 490 V C 2.054 178.092 176.094 -0.093 0.000 1.051 490 V CA 2.118 64.393 62.300 -0.043 0.000 1.018 490 V CB -0.658 31.142 31.823 -0.038 0.000 0.641 490 V HN 0.412 nan 8.190 nan 0.000 0.445 491 D N -1.067 119.270 120.400 -0.106 0.000 2.178 491 D HA -0.130 4.534 4.640 0.040 0.000 0.202 491 D C 1.941 178.034 176.300 -0.344 0.000 0.974 491 D CA 1.609 55.463 54.000 -0.243 0.000 0.841 491 D CB -0.154 40.452 40.800 -0.324 0.000 0.953 491 D HN 0.650 nan 8.370 nan 0.000 0.478 492 H N -1.393 117.675 119.070 -0.004 0.000 2.885 492 H HA 0.449 5.029 4.556 0.040 0.000 0.260 492 H C 1.295 176.631 175.328 0.014 0.000 0.985 492 H CA 0.588 56.644 56.048 0.013 0.000 1.210 492 H CB 0.885 30.660 29.762 0.020 0.000 1.466 492 H HN 0.081 nan 8.280 nan 0.000 0.493 493 A N 0.200 123.079 122.820 0.097 0.000 2.358 493 A HA 0.146 4.490 4.320 0.040 0.000 0.223 493 A C 1.676 179.269 177.584 0.016 0.000 1.218 493 A CA -0.093 51.986 52.037 0.071 0.000 0.942 493 A CB -0.059 18.985 19.000 0.074 0.000 1.005 493 A HN 0.240 nan 8.150 nan 0.000 0.514 494 L N 0.162 121.347 121.223 -0.062 0.000 1.970 494 L HA -0.198 4.166 4.340 0.040 0.000 0.212 494 L C 2.255 179.066 176.870 -0.097 0.000 1.071 494 L CA 2.408 57.169 54.840 -0.133 0.000 0.751 494 L CB -0.797 41.100 42.059 -0.269 0.000 0.889 494 L HN 0.506 nan 8.230 nan 0.000 0.432 495 H N -0.233 118.844 119.070 0.012 0.000 2.353 495 H HA -0.019 4.561 4.556 0.040 0.000 0.300 495 H C 2.163 177.499 175.328 0.013 0.000 1.090 495 H CA 1.467 57.520 56.048 0.009 0.000 1.327 495 H CB -0.677 29.090 29.762 0.008 0.000 1.383 495 H HN 0.549 nan 8.280 nan 0.000 0.508 496 A N 1.171 124.076 122.820 0.142 0.000 1.877 496 A HA -0.105 4.239 4.320 0.040 0.000 0.216 496 A C 2.750 180.374 177.584 0.066 0.000 1.186 496 A CA 1.145 53.236 52.037 0.090 0.000 0.620 496 A CB -0.939 18.110 19.000 0.082 0.000 0.822 496 A HN 0.278 nan 8.150 nan 0.000 0.443 497 L N -0.706 120.550 121.223 0.055 0.000 2.042 497 L HA -0.198 4.167 4.340 0.040 0.000 0.210 497 L C 2.806 179.696 176.870 0.034 0.000 1.076 497 L CA 1.834 56.700 54.840 0.044 0.000 0.749 497 L CB -0.954 41.121 42.059 0.026 0.000 0.893 497 L HN 0.355 nan 8.230 nan 0.000 0.432 498 T N -1.076 113.497 114.554 0.032 0.000 2.701 498 T HA -0.156 4.218 4.350 0.040 0.000 0.263 498 T C 1.448 176.162 174.700 0.023 0.000 1.040 498 T CA 1.573 63.687 62.100 0.022 0.000 1.147 498 T CB -0.164 68.725 68.868 0.035 0.000 0.865 498 T HN 0.278 nan 8.240 nan 0.000 0.426 499 D N 0.464 120.886 120.400 0.038 0.000 2.213 499 D HA 0.002 4.666 4.640 0.040 0.000 0.205 499 D C 2.309 178.598 176.300 -0.019 0.000 0.961 499 D CA 0.667 54.677 54.000 0.016 0.000 0.853 499 D CB -0.023 40.792 40.800 0.025 0.000 0.967 499 D HN 0.367 nan 8.370 nan 0.000 0.496 500 E N -0.216 119.982 120.200 -0.003 0.000 2.216 500 E HA 0.042 4.416 4.350 0.040 0.000 0.192 500 E C 1.879 178.456 176.600 -0.039 0.000 0.973 500 E CA 0.313 56.699 56.400 -0.022 0.000 0.851 500 E CB 0.690 30.405 29.700 0.026 0.000 0.804 500 E HN 0.156 nan 8.360 nan 0.000 0.477 501 V N 1.171 121.098 119.914 0.022 0.000 2.939 501 V HA -0.030 4.114 4.120 0.040 0.000 0.228 501 V C 2.253 178.400 176.094 0.088 0.000 1.162 501 V CA 0.127 62.494 62.300 0.111 0.000 1.222 501 V CB -0.208 31.708 31.823 0.156 0.000 1.053 501 V HN 0.050 nan 8.190 nan 0.000 0.504 502 I N 0.893 121.494 120.570 0.053 0.000 2.069 502 I HA -0.266 3.928 4.170 0.040 0.000 0.237 502 I C 2.521 178.650 176.117 0.021 0.000 1.053 502 I CA 2.198 63.521 61.300 0.038 0.000 1.311 502 I CB -0.990 37.010 38.000 0.000 0.000 1.030 502 I HN 0.237 nan 8.210 nan 0.000 0.398 503 I N 1.188 121.759 120.570 0.003 0.000 2.076 503 I HA -0.223 3.971 4.170 0.040 0.000 0.237 503 I C -0.031 176.069 176.117 -0.028 0.000 1.059 503 I CA 1.853 63.182 61.300 0.049 0.000 1.317 503 I CB -2.648 35.411 38.000 0.099 0.000 1.037 503 I HN 0.158 nan 8.210 nan 0.000 0.398 504 P HA -0.191 nan 4.420 nan 0.000 0.215 504 P C 1.403 178.487 177.300 -0.360 0.000 1.163 504 P CA 1.981 64.872 63.100 -0.349 0.000 0.894 504 P CB -0.294 31.037 31.700 -0.615 0.000 0.791 505 H N -1.286 117.688 119.070 -0.161 0.000 2.535 505 H HA 0.041 4.620 4.556 0.040 0.000 0.273 505 H C 2.180 177.511 175.328 0.004 0.000 0.983 505 H CA 0.960 56.909 56.048 -0.165 0.000 1.238 505 H CB -0.251 29.367 29.762 -0.240 0.000 1.412 505 H HN 0.197 nan 8.280 nan 0.000 0.562 506 S N -0.277 115.503 115.700 0.134 0.000 2.382 506 S HA -0.084 4.410 4.470 0.040 0.000 0.228 506 S C 2.137 176.886 174.600 0.249 0.000 1.027 506 S CA 1.014 59.336 58.200 0.203 0.000 0.991 506 S CB -0.393 62.915 63.200 0.179 0.000 0.823 506 S HN 0.646 nan 8.310 nan 0.000 0.469 507 G N -0.357 108.494 108.800 0.085 0.000 2.175 507 G HA2 -0.278 3.706 3.960 0.040 0.000 0.244 507 G HA3 -0.278 3.706 3.960 0.040 0.000 0.244 507 G C -0.179 174.449 174.900 -0.453 0.000 0.982 507 G CA 0.007 45.115 45.100 0.013 0.000 0.641 507 G HN 0.728 nan 8.290 nan 0.000 0.527 508 W N 1.387 122.185 121.300 -0.836 0.000 2.126 508 W HA 0.646 5.330 4.660 0.042 0.000 0.346 508 W C 0.169 176.345 176.519 -0.573 0.000 1.279 508 W CA 0.042 56.676 57.345 -1.185 0.000 1.259 508 W CB 0.613 29.644 29.460 -0.716 0.000 1.133 508 W HN 0.149 nan 8.180 nan 0.000 0.592 509 E N 3.460 122.661 120.200 -1.664 0.000 2.291 509 E HA 0.098 4.472 4.350 0.040 0.000 0.276 509 E C 0.677 176.231 176.600 -1.743 0.000 0.896 509 E CA -0.741 54.773 56.400 -1.477 0.000 0.774 509 E CB 1.882 31.149 29.700 -0.721 0.000 1.227 509 E HN 0.613 nan 8.360 nan 0.000 0.413 510 R N 1.640 121.155 120.500 -1.643 0.000 2.103 510 R HA -0.137 4.227 4.340 0.040 0.000 0.242 510 R C 0.205 176.248 176.300 -0.428 0.000 1.142 510 R CA 1.402 57.047 56.100 -0.758 0.000 0.960 510 R CB 0.298 30.416 30.300 -0.304 0.000 0.858 510 R HN 0.309 nan 8.270 nan 0.000 0.439 511 E N 1.645 121.601 120.200 -0.407 0.000 2.282 511 E HA 0.193 4.567 4.350 0.040 0.000 0.247 511 E C -1.974 174.479 176.600 -0.244 0.000 1.113 511 E CA -1.813 54.435 56.400 -0.253 0.000 1.095 511 E CB 0.812 30.399 29.700 -0.188 0.000 1.328 511 E HN 0.374 nan 8.360 nan 0.000 0.463 521 I N 3.241 124.211 120.570 0.668 0.000 2.696 521 I HA 0.186 4.380 4.170 0.040 0.000 0.284 521 I C -0.591 175.699 176.117 0.287 0.000 1.129 521 I CA 0.559 62.111 61.300 0.420 0.000 1.410 521 I CB 0.305 38.515 38.000 0.350 0.000 1.399 521 I HN 0.833 nan 8.210 nan 0.000 0.579 522 E N 5.136 125.477 120.200 0.234 0.000 2.416 522 E HA 0.228 4.602 4.350 0.040 0.000 0.280 522 E C -1.539 175.267 176.600 0.343 0.000 1.055 522 E CA -0.768 55.777 56.400 0.242 0.000 0.825 522 E CB 0.353 30.198 29.700 0.241 0.000 1.312 522 E HN 0.586 nan 8.360 nan 0.000 0.452 523 W N 0.675 121.936 121.300 -0.065 0.000 5.563 523 W HA -0.150 4.533 4.660 0.039 0.000 0.396 523 W C 0.481 176.956 176.519 -0.073 0.000 1.519 523 W CA 0.816 58.073 57.345 -0.147 0.000 0.953 523 W CB -2.407 26.792 29.460 -0.436 0.000 2.691 523 W HN 0.864 nan 8.180 nan 0.000 1.444 524 E N -0.294 119.993 120.200 0.146 0.000 2.097 524 E HA -0.230 4.144 4.350 0.040 0.000 0.196 524 E C 2.206 178.852 176.600 0.077 0.000 1.000 524 E CA 2.058 58.521 56.400 0.104 0.000 0.804 524 E CB -0.495 29.251 29.700 0.076 0.000 0.740 524 E HN 0.273 nan 8.360 nan 0.000 0.454 525 S N -0.624 115.104 115.700 0.047 0.000 2.343 525 S HA -0.143 4.351 4.470 0.040 0.000 0.219 525 S C 2.051 176.687 174.600 0.061 0.000 1.033 525 S CA 1.196 59.421 58.200 0.041 0.000 1.014 525 S CB -0.363 62.834 63.200 -0.006 0.000 0.915 525 S HN 0.120 nan 8.310 nan 0.000 0.435 526 V N 2.648 122.600 119.914 0.064 0.000 2.250 526 V HA -0.245 3.899 4.120 0.040 0.000 0.250 526 V C 2.419 178.576 176.094 0.104 0.000 1.060 526 V CA 2.250 64.620 62.300 0.117 0.000 1.030 526 V CB -0.879 31.081 31.823 0.229 0.000 0.643 526 V HN 0.482 nan 8.190 nan 0.000 0.445 527 L N -0.457 120.834 121.223 0.115 0.000 2.013 527 L HA -0.256 4.108 4.340 0.040 0.000 0.212 527 L C 2.626 179.478 176.870 -0.029 0.000 1.073 527 L CA 2.307 57.187 54.840 0.066 0.000 0.753 527 L CB -1.280 40.835 42.059 0.094 0.000 0.890 527 L HN 0.371 nan 8.230 nan 0.000 0.432 528 T N -0.504 114.031 114.554 -0.031 0.000 2.652 528 T HA -0.177 4.198 4.350 0.040 0.000 0.267 528 T C 1.722 176.189 174.700 -0.388 0.000 1.039 528 T CA 1.652 63.672 62.100 -0.133 0.000 1.153 528 T CB -0.377 68.485 68.868 -0.010 0.000 0.863 528 T HN 0.298 nan 8.240 nan 0.000 0.428 529 N N 0.818 119.405 118.700 -0.187 0.000 2.061 529 N HA -0.100 4.664 4.740 0.040 0.000 0.193 529 N C 2.074 177.347 175.510 -0.395 0.000 1.030 529 N CA 1.635 54.577 53.050 -0.181 0.000 0.856 529 N CB -0.881 37.708 38.487 0.170 0.000 1.023 529 N HN 0.390 nan 8.380 nan 0.000 0.424 530 T N 0.786 115.222 114.554 -0.198 0.000 2.770 530 T HA 0.041 4.415 4.350 0.040 0.000 0.263 530 T C 1.983 176.542 174.700 -0.234 0.000 1.039 530 T CA 1.267 63.281 62.100 -0.143 0.000 1.142 530 T CB -0.418 68.433 68.868 -0.028 0.000 0.868 530 T HN 0.340 nan 8.240 nan 0.000 0.435 531 A N 1.456 124.130 122.820 -0.242 0.000 1.940 531 A HA 0.043 4.387 4.320 0.040 0.000 0.219 531 A C 2.577 179.937 177.584 -0.375 0.000 1.176 531 A CA 1.989 53.886 52.037 -0.233 0.000 0.631 531 A CB -1.403 17.495 19.000 -0.170 0.000 0.814 531 A HN 0.516 nan 8.150 nan 0.000 0.446 532 G N -1.063 107.283 108.800 -0.757 0.000 2.421 532 G HA2 -0.324 3.660 3.960 0.040 0.000 0.216 532 G HA3 -0.324 3.660 3.960 0.040 0.000 0.216 532 G C 1.795 176.274 174.900 -0.702 0.000 1.171 532 G CA 1.282 45.714 45.100 -1.113 0.000 0.775 532 G HN 0.624 nan 8.290 nan 0.000 0.543 533 C N 0.333 119.275 119.300 -0.597 0.000 2.413 533 C HA 0.022 4.507 4.460 0.040 0.000 0.277 533 C C 2.969 177.923 174.990 -0.059 0.000 1.228 533 C CA 1.140 60.085 59.018 -0.122 0.000 1.731 533 C CB -1.144 26.578 27.740 -0.030 0.000 2.042 533 C HN 0.418 nan 8.230 nan 0.000 0.468 534 L N 0.458 121.620 121.223 -0.102 0.000 2.027 534 L HA -0.110 4.254 4.340 0.040 0.000 0.206 534 L C 3.052 179.898 176.870 -0.040 0.000 1.074 534 L CA 1.701 56.507 54.840 -0.057 0.000 0.745 534 L CB -0.984 41.037 42.059 -0.064 0.000 0.898 534 L HN 0.384 nan 8.230 nan 0.000 0.433 535 R N 0.753 121.215 120.500 -0.062 0.000 2.133 535 R HA -0.246 4.119 4.340 0.040 0.000 0.245 535 R C 2.034 178.344 176.300 0.015 0.000 1.137 535 R CA 2.360 58.447 56.100 -0.023 0.000 0.947 535 R CB -0.452 29.831 30.300 -0.029 0.000 0.865 535 R HN 0.400 nan 8.270 nan 0.000 0.437 536 N N 0.187 118.915 118.700 0.046 0.000 2.084 536 N HA -0.148 4.616 4.740 0.040 0.000 0.190 536 N C 1.739 177.282 175.510 0.056 0.000 1.030 536 N CA 1.814 54.917 53.050 0.090 0.000 0.849 536 N CB -0.391 38.205 38.487 0.182 0.000 1.012 536 N HN 0.329 nan 8.380 nan 0.000 0.423 537 V N -1.270 118.669 119.914 0.043 0.000 3.380 537 V HA 0.075 4.219 4.120 0.040 0.000 0.268 537 V C 1.484 177.585 176.094 0.012 0.000 1.168 537 V CA 1.448 63.767 62.300 0.032 0.000 1.156 537 V CB -0.682 31.159 31.823 0.029 0.000 0.785 537 V HN 0.300 nan 8.190 nan 0.000 0.487 538 S N 0.369 116.072 115.700 0.005 0.000 2.557 538 S HA 0.067 4.561 4.470 0.040 0.000 0.223 538 S C 1.771 176.362 174.600 -0.015 0.000 0.969 538 S CA 0.361 58.559 58.200 -0.003 0.000 0.927 538 S CB -0.021 63.179 63.200 -0.000 0.000 0.806 538 S HN 0.831 nan 8.310 nan 0.000 0.489 539 S N 1.587 117.278 115.700 -0.016 0.000 2.419 539 S HA -0.009 4.485 4.470 0.040 0.000 0.233 539 S C 1.302 175.856 174.600 -0.077 0.000 1.016 539 S CA 1.077 59.254 58.200 -0.038 0.000 0.974 539 S CB -0.276 62.913 63.200 -0.019 0.000 0.786 539 S HN 0.682 nan 8.310 nan 0.000 0.492 540 E N -0.590 119.574 120.200 -0.060 0.000 2.614 540 E HA 0.261 4.635 4.350 0.040 0.000 0.201 540 E C 0.026 176.599 176.600 -0.044 0.000 0.889 540 E CA -0.355 56.000 56.400 -0.076 0.000 1.564 540 E CB 0.598 30.261 29.700 -0.060 0.000 1.623 540 E HN 0.254 nan 8.360 nan 0.000 0.898 541 R N 1.283 121.771 120.500 -0.020 0.000 2.389 541 R HA 0.173 4.537 4.340 0.040 0.000 0.295 541 R C 1.207 177.512 176.300 0.009 0.000 1.075 541 R CA 0.207 56.304 56.100 -0.004 0.000 1.005 541 R CB 1.123 31.421 30.300 -0.003 0.000 0.987 541 R HN 0.008 nan 8.270 nan 0.000 0.452 542 S N 2.726 118.435 115.700 0.015 0.000 2.354 542 S HA -0.220 4.274 4.470 0.040 0.000 0.219 542 S C 1.316 175.914 174.600 -0.003 0.000 1.035 542 S CA 1.939 60.150 58.200 0.018 0.000 1.037 542 S CB 0.013 63.216 63.200 0.006 0.000 0.956 542 S HN 0.766 nan 8.310 nan 0.000 0.428 543 E N 0.785 120.978 120.200 -0.011 0.000 2.502 543 E HA 0.423 4.797 4.350 0.040 0.000 0.194 543 E C 1.596 178.184 176.600 -0.021 0.000 1.062 543 E CA 0.650 57.038 56.400 -0.020 0.000 0.867 543 E CB -0.281 29.406 29.700 -0.022 0.000 0.888 543 E HN 0.533 nan 8.360 nan 0.000 0.510 544 A N 1.570 124.382 122.820 -0.014 0.000 1.898 544 A HA 0.002 4.346 4.320 0.040 0.000 0.214 544 A C 2.178 179.755 177.584 -0.013 0.000 1.183 544 A CA 0.796 52.824 52.037 -0.015 0.000 0.622 544 A CB -0.179 18.816 19.000 -0.008 0.000 0.824 544 A HN 0.122 nan 8.150 nan 0.000 0.444 545 R N -0.720 119.779 120.500 -0.001 0.000 2.081 545 R HA -0.104 4.260 4.340 0.040 0.000 0.235 545 R C 2.523 178.816 176.300 -0.011 0.000 1.131 545 R CA 1.531 57.635 56.100 0.007 0.000 0.960 545 R CB -0.299 30.021 30.300 0.033 0.000 0.856 545 R HN 0.570 nan 8.270 nan 0.000 0.436 546 R N 1.452 121.936 120.500 -0.026 0.000 2.070 546 R HA -0.164 4.200 4.340 0.040 0.000 0.233 546 R C 1.966 178.251 176.300 -0.025 0.000 1.137 546 R CA 1.791 57.865 56.100 -0.044 0.000 0.945 546 R CB -0.023 30.246 30.300 -0.052 0.000 0.845 546 R HN -0.006 nan 8.270 nan 0.000 0.430 547 K N 0.335 120.719 120.400 -0.026 0.000 2.001 547 K HA -0.151 4.193 4.320 0.040 0.000 0.214 547 K C 2.135 178.718 176.600 -0.027 0.000 1.050 547 K CA 2.040 58.309 56.287 -0.030 0.000 0.934 547 K CB -0.291 32.176 32.500 -0.055 0.000 0.718 547 K HN 0.159 nan 8.250 nan 0.000 0.443 548 L N 0.701 121.906 121.223 -0.030 0.000 1.970 548 L HA -0.258 4.107 4.340 0.040 0.000 0.212 548 L C 2.700 179.574 176.870 0.006 0.000 1.071 548 L CA 1.909 56.735 54.840 -0.025 0.000 0.751 548 L CB -0.717 41.330 42.059 -0.021 0.000 0.889 548 L HN 0.322 nan 8.230 nan 0.000 0.432 549 R N 0.877 121.391 120.500 0.024 0.000 2.152 549 R HA -0.162 4.203 4.340 0.040 0.000 0.232 549 R C 1.448 177.834 176.300 0.143 0.000 1.117 549 R CA 1.560 57.700 56.100 0.068 0.000 0.981 549 R CB -0.381 29.959 30.300 0.067 0.000 0.870 549 R HN 0.448 nan 8.270 nan 0.000 0.451 550 E N 0.372 120.646 120.200 0.124 0.000 2.502 550 E HA -0.007 4.367 4.350 0.040 0.000 0.194 550 E C -0.214 176.466 176.600 0.132 0.000 1.062 550 E CA -0.197 56.322 56.400 0.198 0.000 0.867 550 E CB 0.245 30.025 29.700 0.133 0.000 0.888 550 E HN 0.239 nan 8.360 nan 0.000 0.510 551 C N 3.183 122.532 119.300 0.082 0.000 2.383 551 C HA 0.058 4.542 4.460 0.040 0.000 0.350 551 C C -0.197 174.819 174.990 0.043 0.000 1.173 551 C CA -1.121 57.945 59.018 0.080 0.000 1.645 551 C CB -1.699 26.063 27.740 0.036 0.000 2.221 551 C HN 0.291 nan 8.230 nan 0.000 0.528 552 D N 3.989 124.419 120.400 0.049 0.000 2.752 552 D HA 0.353 5.017 4.640 0.040 0.000 0.225 552 D C 1.325 177.606 176.300 -0.031 0.000 1.104 552 D CA 1.911 55.914 54.000 0.006 0.000 0.832 552 D CB 0.250 41.066 40.800 0.027 0.000 1.161 552 D HN 1.021 nan 8.370 nan 0.000 0.505 553 G N 1.302 110.022 108.800 -0.133 0.000 2.336 553 G HA2 -0.374 3.610 3.960 0.040 0.000 0.233 553 G HA3 -0.374 3.610 3.960 0.040 0.000 0.233 553 G C 0.949 175.582 174.900 -0.443 0.000 1.053 553 G CA 0.326 45.218 45.100 -0.346 0.000 0.625 553 G HN 0.502 nan 8.290 nan 0.000 0.511 554 L N 1.681 122.769 121.223 -0.224 0.000 1.970 554 L HA 0.065 4.429 4.340 0.040 0.000 0.212 554 L C 2.944 179.676 176.870 -0.231 0.000 1.071 554 L CA 3.097 57.828 54.840 -0.182 0.000 0.751 554 L CB -0.972 41.035 42.059 -0.087 0.000 0.889 554 L HN 0.388 nan 8.230 nan 0.000 0.432 555 V N 0.214 120.005 119.914 -0.205 0.000 2.295 555 V HA -0.313 3.831 4.120 0.040 0.000 0.246 555 V C 2.246 178.159 176.094 -0.302 0.000 1.049 555 V CA 1.990 64.178 62.300 -0.185 0.000 1.024 555 V CB -0.983 30.771 31.823 -0.115 0.000 0.648 555 V HN 0.495 nan 8.190 nan 0.000 0.447 556 D N 0.950 121.059 120.400 -0.485 0.000 2.126 556 D HA -0.231 4.433 4.640 0.040 0.000 0.190 556 D C 2.138 177.938 176.300 -0.832 0.000 1.001 556 D CA 1.911 55.465 54.000 -0.744 0.000 0.841 556 D CB -0.378 39.671 40.800 -1.252 0.000 0.949 556 D HN 0.479 nan 8.370 nan 0.000 0.446 557 A N 0.098 122.391 122.820 -0.878 0.000 1.897 557 A HA -0.053 4.291 4.320 0.040 0.000 0.215 557 A C 2.209 179.720 177.584 -0.121 0.000 1.181 557 A CA 0.720 52.480 52.037 -0.462 0.000 0.620 557 A CB -0.729 18.090 19.000 -0.302 0.000 0.821 557 A HN 0.173 nan 8.150 nan 0.000 0.443 558 L N -0.318 120.816 121.223 -0.148 0.000 1.990 558 L HA -0.244 4.121 4.340 0.040 0.000 0.213 558 L C 2.546 179.396 176.870 -0.032 0.000 1.072 558 L CA 1.682 56.484 54.840 -0.063 0.000 0.755 558 L CB -0.598 41.418 42.059 -0.072 0.000 0.889 558 L HN 0.397 nan 8.230 nan 0.000 0.432 559 I N -1.131 119.400 120.570 -0.066 0.000 2.208 559 I HA -0.354 3.841 4.170 0.040 0.000 0.245 559 I C 2.520 178.641 176.117 0.006 0.000 1.097 559 I CA 1.517 62.785 61.300 -0.054 0.000 1.363 559 I CB -0.381 37.570 38.000 -0.081 0.000 1.051 559 I HN 0.161 nan 8.210 nan 0.000 0.413 560 F N 1.823 121.726 119.950 -0.078 0.000 2.126 560 F HA -0.243 4.310 4.527 0.043 0.000 0.299 560 F C 2.357 178.168 175.800 0.018 0.000 1.096 560 F CA 1.675 59.685 58.000 0.017 0.000 1.255 560 F CB -0.191 38.886 39.000 0.129 0.000 0.997 560 F HN -0.098 nan 8.300 nan 0.000 0.479 561 I N -0.564 120.133 120.570 0.212 0.000 2.118 561 I HA -0.374 3.820 4.170 0.040 0.000 0.241 561 I C 2.242 178.353 176.117 -0.009 0.000 1.070 561 I CA 1.631 62.999 61.300 0.113 0.000 1.327 561 I CB -0.866 37.193 38.000 0.099 0.000 1.034 561 I HN -0.007 nan 8.210 nan 0.000 0.405 562 V N 0.625 120.520 119.914 -0.031 0.000 2.343 562 V HA -0.281 3.863 4.120 0.040 0.000 0.247 562 V C 2.482 178.516 176.094 -0.101 0.000 1.051 562 V CA 1.783 64.050 62.300 -0.055 0.000 1.036 562 V CB -0.901 30.888 31.823 -0.058 0.000 0.654 562 V HN 0.493 nan 8.190 nan 0.000 0.451 563 Q N 0.421 120.125 119.800 -0.160 0.000 2.061 563 Q HA -0.232 4.132 4.340 0.040 0.000 0.204 563 Q C 2.506 178.376 176.000 -0.217 0.000 0.984 563 Q CA 1.909 57.591 55.803 -0.203 0.000 0.846 563 Q CB -0.604 27.966 28.738 -0.279 0.000 0.902 563 Q HN 0.643 nan 8.270 nan 0.000 0.421 564 A N 1.884 124.530 122.820 -0.290 0.000 1.884 564 A HA -0.259 4.085 4.320 0.040 0.000 0.219 564 A C 2.061 179.592 177.584 -0.089 0.000 1.197 564 A CA 1.722 53.627 52.037 -0.219 0.000 0.637 564 A CB -0.464 18.437 19.000 -0.165 0.000 0.827 564 A HN 0.264 nan 8.150 nan 0.000 0.450 565 E N -0.137 120.032 120.200 -0.051 0.000 2.051 565 E HA -0.156 4.218 4.350 0.040 0.000 0.192 565 E C 2.010 178.595 176.600 -0.025 0.000 0.991 565 E CA 1.275 57.666 56.400 -0.015 0.000 0.799 565 E CB -0.484 29.216 29.700 -0.001 0.000 0.748 565 E HN 0.754 nan 8.360 nan 0.000 0.449 566 I N 0.688 121.231 120.570 -0.045 0.000 2.454 566 I HA -0.140 4.054 4.170 0.040 0.000 0.254 566 I C 2.259 178.350 176.117 -0.044 0.000 1.156 566 I CA 1.088 62.364 61.300 -0.041 0.000 1.433 566 I CB -0.406 37.563 38.000 -0.051 0.000 1.082 566 I HN 0.071 nan 8.210 nan 0.000 0.432 567 G N -0.293 108.468 108.800 -0.065 0.000 2.679 567 G HA2 -0.158 3.826 3.960 0.040 0.000 0.212 567 G HA3 -0.158 3.826 3.960 0.040 0.000 0.212 567 G C 1.322 176.202 174.900 -0.033 0.000 1.137 567 G CA 0.217 45.281 45.100 -0.061 0.000 0.787 567 G HN 0.251 nan 8.290 nan 0.000 0.534 568 Q N -0.092 119.698 119.800 -0.018 0.000 2.188 568 Q HA 0.217 4.581 4.340 0.040 0.000 0.212 568 Q C 0.597 176.601 176.000 0.006 0.000 0.846 568 Q CA -0.293 55.513 55.803 0.005 0.000 0.989 568 Q CB 0.386 29.139 28.738 0.024 0.000 1.114 568 Q HN 0.165 nan 8.270 nan 0.000 0.488 569 K N -0.510 119.889 120.400 -0.002 0.000 3.088 569 K HA -0.231 4.113 4.320 0.040 0.000 0.273 569 K C -0.839 175.765 176.600 0.007 0.000 1.111 569 K CA 1.082 57.369 56.287 0.001 0.000 0.803 569 K CB -2.227 30.275 32.500 0.005 0.000 1.226 569 K HN 0.372 nan 8.250 nan 0.000 0.485 570 D N -0.125 120.279 120.400 0.007 0.000 2.427 570 D HA 0.358 5.022 4.640 0.040 0.000 0.226 570 D C -0.402 175.904 176.300 0.010 0.000 1.076 570 D CA -0.361 53.646 54.000 0.013 0.000 0.849 570 D CB 0.714 41.525 40.800 0.019 0.000 1.052 570 D HN 0.025 nan 8.370 nan 0.000 0.515 571 S N 3.146 118.854 115.700 0.014 0.000 2.624 571 S HA 0.197 4.691 4.470 0.040 0.000 0.246 571 S C -0.247 174.367 174.600 0.023 0.000 1.072 571 S CA -0.495 57.715 58.200 0.016 0.000 1.045 571 S CB 0.272 63.481 63.200 0.016 0.000 0.851 571 S HN 0.548 nan 8.310 nan 0.000 0.480 572 D N 0.401 120.816 120.400 0.024 0.000 2.368 572 D HA 0.020 4.684 4.640 0.040 0.000 0.305 572 D C 0.443 176.762 176.300 0.032 0.000 1.143 572 D CA 0.157 54.173 54.000 0.027 0.000 0.847 572 D CB 0.178 40.994 40.800 0.026 0.000 1.357 572 D HN 0.423 nan 8.370 nan 0.000 0.526 573 S N 1.257 116.976 115.700 0.032 0.000 2.558 573 S HA 0.008 4.503 4.470 0.040 0.000 0.288 573 S C 1.330 175.958 174.600 0.046 0.000 1.318 573 S CA -0.093 58.130 58.200 0.039 0.000 1.056 573 S CB 2.369 65.592 63.200 0.038 0.000 0.853 573 S HN -0.159 nan 8.310 nan 0.000 0.505 574 K N 1.598 122.035 120.400 0.061 0.000 2.107 574 K HA -0.176 4.168 4.320 0.040 0.000 0.211 574 K C 1.748 178.377 176.600 0.048 0.000 1.049 574 K CA 1.987 58.322 56.287 0.081 0.000 0.927 574 K CB -0.981 31.598 32.500 0.131 0.000 0.714 574 K HN 0.718 nan 8.250 nan 0.000 0.452 575 L N -0.198 121.046 121.223 0.036 0.000 2.017 575 L HA -0.126 4.239 4.340 0.040 0.000 0.208 575 L C 1.969 178.844 176.870 0.009 0.000 1.073 575 L CA 1.573 56.419 54.840 0.009 0.000 0.745 575 L CB -0.638 41.436 42.059 0.026 0.000 0.894 575 L HN 0.048 nan 8.230 nan 0.000 0.432 576 V N 0.088 120.015 119.914 0.021 0.000 2.295 576 V HA -0.327 3.817 4.120 0.040 0.000 0.246 576 V C 2.603 178.713 176.094 0.027 0.000 1.049 576 V CA 2.049 64.361 62.300 0.021 0.000 1.024 576 V CB -0.792 31.045 31.823 0.023 0.000 0.648 576 V HN 0.657 nan 8.190 nan 0.000 0.447 577 E N 0.478 120.698 120.200 0.033 0.000 2.049 577 E HA -0.306 4.068 4.350 0.040 0.000 0.198 577 E C 2.099 178.716 176.600 0.029 0.000 1.007 577 E CA 2.030 58.454 56.400 0.039 0.000 0.809 577 E CB -0.146 29.585 29.700 0.051 0.000 0.749 577 E HN 0.605 nan 8.360 nan 0.000 0.450 578 N N 0.353 119.056 118.700 0.005 0.000 2.058 578 N HA -0.159 4.606 4.740 0.040 0.000 0.191 578 N C 1.992 177.484 175.510 -0.030 0.000 1.037 578 N CA 1.548 54.576 53.050 -0.038 0.000 0.848 578 N CB -0.978 37.422 38.487 -0.146 0.000 1.021 578 N HN 0.304 nan 8.380 nan 0.000 0.422 579 C N 0.046 119.332 119.300 -0.024 0.000 2.403 579 C HA -0.047 4.437 4.460 0.040 0.000 0.277 579 C C 2.847 177.857 174.990 0.033 0.000 1.248 579 C CA 0.413 59.427 59.018 -0.006 0.000 1.762 579 C CB -1.000 26.739 27.740 -0.003 0.000 2.014 579 C HN 0.224 nan 8.230 nan 0.000 0.486 580 V N -0.243 119.704 119.914 0.056 0.000 2.323 580 V HA -0.202 3.942 4.120 0.040 0.000 0.244 580 V C 2.477 178.628 176.094 0.095 0.000 1.041 580 V CA 2.102 64.473 62.300 0.118 0.000 1.025 580 V CB -0.744 31.164 31.823 0.141 0.000 0.656 580 V HN 0.669 nan 8.190 nan 0.000 0.451 581 C N -0.227 119.105 119.300 0.053 0.000 2.413 581 C HA -0.162 4.322 4.460 0.040 0.000 0.277 581 C C 2.617 177.624 174.990 0.029 0.000 1.265 581 C CA 1.109 60.146 59.018 0.033 0.000 1.752 581 C CB -1.125 26.631 27.740 0.027 0.000 1.998 581 C HN 0.605 nan 8.230 nan 0.000 0.489 582 L N 0.740 121.978 121.223 0.025 0.000 1.988 582 L HA -0.046 4.319 4.340 0.040 0.000 0.207 582 L C 2.373 179.270 176.870 0.044 0.000 1.071 582 L CA 1.779 56.629 54.840 0.017 0.000 0.744 582 L CB -0.953 41.102 42.059 -0.008 0.000 0.893 582 L HN 0.281 nan 8.230 nan 0.000 0.433 583 L N -0.352 120.915 121.223 0.074 0.000 2.089 583 L HA -0.266 4.098 4.340 0.040 0.000 0.213 583 L C 2.872 179.819 176.870 0.128 0.000 1.079 583 L CA 1.464 56.382 54.840 0.129 0.000 0.758 583 L CB -0.747 41.440 42.059 0.213 0.000 0.891 583 L HN 0.391 nan 8.230 nan 0.000 0.433 584 R N 0.929 121.478 120.500 0.082 0.000 2.080 584 R HA -0.183 4.181 4.340 0.040 0.000 0.236 584 R C 1.881 178.214 176.300 0.056 0.000 1.137 584 R CA 2.358 58.472 56.100 0.022 0.000 0.943 584 R CB -0.719 29.574 30.300 -0.011 0.000 0.846 584 R HN 0.545 nan 8.270 nan 0.000 0.431 585 N N 0.373 119.099 118.700 0.044 0.000 2.069 585 N HA -0.169 4.595 4.740 0.040 0.000 0.191 585 N C 1.965 177.537 175.510 0.102 0.000 1.031 585 N CA 1.450 54.530 53.050 0.049 0.000 0.852 585 N CB -0.196 38.298 38.487 0.013 0.000 1.018 585 N HN 0.197 nan 8.380 nan 0.000 0.423 586 L N 0.391 121.665 121.223 0.085 0.000 2.275 586 L HA -0.064 4.300 4.340 0.040 0.000 0.215 586 L C 1.906 178.846 176.870 0.117 0.000 1.119 586 L CA 0.666 55.558 54.840 0.088 0.000 0.790 586 L CB -0.238 41.863 42.059 0.070 0.000 0.919 586 L HN 0.141 nan 8.230 nan 0.000 0.443 587 S N -1.633 114.151 115.700 0.141 0.000 2.489 587 S HA -0.086 4.408 4.470 0.040 0.000 0.228 587 S C 0.595 175.284 174.600 0.148 0.000 0.995 587 S CA -0.112 58.185 58.200 0.162 0.000 0.934 587 S CB -0.253 63.041 63.200 0.157 0.000 0.771 587 S HN 0.305 nan 8.310 nan 0.000 0.522 588 Y N 3.684 123.998 120.300 0.024 0.000 2.677 588 Y HA 0.008 4.580 4.550 0.036 0.000 0.335 588 Y C 0.926 176.810 175.900 -0.027 0.000 1.162 588 Y CA -0.009 58.095 58.100 0.006 0.000 1.483 588 Y CB -0.283 38.172 38.460 -0.008 0.000 1.209 588 Y HN 0.183 nan 8.280 nan 0.000 0.528 589 Q N 2.451 121.932 119.800 -0.531 0.000 2.460 589 Q HA -0.285 4.079 4.340 0.040 0.000 0.248 589 Q C 1.482 177.172 176.000 -0.516 0.000 0.847 589 Q CA 0.963 56.412 55.803 -0.590 0.000 1.214 589 Q CB -2.073 26.234 28.738 -0.719 0.000 1.523 589 Q HN 0.750 nan 8.270 nan 0.000 0.602 590 V N 1.862 121.619 119.914 -0.262 0.000 2.453 590 V HA -0.280 3.864 4.120 0.040 0.000 0.252 590 V C 2.345 178.101 176.094 -0.564 0.000 1.068 590 V CA 2.701 64.854 62.300 -0.245 0.000 1.070 590 V CB -0.517 31.331 31.823 0.042 0.000 0.664 590 V HN 0.686 nan 8.190 nan 0.000 0.461 591 H N -0.577 117.904 119.070 -0.982 0.000 2.567 591 H HA -0.043 4.537 4.556 0.040 0.000 0.276 591 H C 2.105 176.943 175.328 -0.817 0.000 1.016 591 H CA 1.398 56.455 56.048 -1.652 0.000 1.186 591 H CB -0.201 28.158 29.762 -2.338 0.000 1.351 591 H HN 0.465 nan 8.280 nan 0.000 0.605 592 R N 0.146 120.062 120.500 -0.972 0.000 2.350 592 R HA 0.096 4.460 4.340 0.040 0.000 0.199 592 R C 1.307 177.348 176.300 -0.433 0.000 0.876 592 R CA 0.350 56.018 56.100 -0.720 0.000 1.062 592 R CB 0.906 30.672 30.300 -0.890 0.000 1.263 592 R HN 0.305 nan 8.270 nan 0.000 0.641 593 E N 0.518 120.473 120.200 -0.409 0.000 2.476 593 E HA 0.105 4.479 4.350 0.040 0.000 0.199 593 E C 0.451 176.889 176.600 -0.270 0.000 1.021 593 E CA -0.117 56.116 56.400 -0.280 0.000 0.907 593 E CB 0.842 30.400 29.700 -0.236 0.000 0.974 593 E HN 0.240 nan 8.360 nan 0.000 0.489 594 I N 3.138 123.519 120.570 -0.315 0.000 2.588 594 I HA 0.106 4.300 4.170 0.040 0.000 0.283 594 I C -2.322 173.637 176.117 -0.263 0.000 1.119 594 I CA -2.264 58.805 61.300 -0.385 0.000 1.419 594 I CB 0.770 38.591 38.000 -0.298 0.000 1.394 594 I HN -0.236 nan 8.210 nan 0.000 0.562 595 P HA -0.107 nan 4.420 nan 0.000 0.263 595 P C -0.743 176.557 177.300 -0.001 0.000 1.168 595 P CA 0.534 63.588 63.100 -0.077 0.000 0.759 595 P CB 0.175 31.889 31.700 0.023 0.000 0.782 596 Q N 0.382 120.187 119.800 0.008 0.000 2.439 596 Q HA -0.212 4.152 4.340 0.040 0.000 0.325 596 Q C 0.161 176.184 176.000 0.040 0.000 1.372 596 Q CA 1.089 56.913 55.803 0.034 0.000 0.909 596 Q CB -2.221 26.561 28.738 0.074 0.000 1.167 596 Q HN 0.561 nan 8.270 nan 0.000 0.418 597 A N 1.535 124.346 122.820 -0.016 0.000 3.065 597 A HA 0.101 4.445 4.320 0.040 0.000 0.262 597 A C 1.257 178.853 177.584 0.020 0.000 1.901 597 A CA 0.608 52.631 52.037 -0.024 0.000 1.475 597 A CB -0.166 18.750 19.000 -0.140 0.000 0.984 597 A HN 0.414 nan 8.150 nan 0.000 0.618 598 E N 0.681 120.921 120.200 0.067 0.000 2.498 598 E HA 0.031 4.405 4.350 0.040 0.000 0.203 598 E C 0.473 177.129 176.600 0.093 0.000 1.013 598 E CA -0.158 56.281 56.400 0.064 0.000 0.927 598 E CB -0.084 29.649 29.700 0.054 0.000 1.012 598 E HN 0.695 nan 8.360 nan 0.000 0.482 646 P HA 0.484 nan 4.420 nan 0.000 0.263 646 P C -0.394 176.901 177.300 -0.009 0.000 1.195 646 P CA 0.341 63.445 63.100 0.007 0.000 0.762 646 P CB 0.294 31.999 31.700 0.008 0.000 0.799 647 A N 3.036 125.844 122.820 -0.020 0.000 2.546 647 A HA 0.474 4.818 4.320 0.040 0.000 0.243 647 A C 0.872 178.401 177.584 -0.092 0.000 1.063 647 A CA 0.240 52.235 52.037 -0.070 0.000 0.757 647 A CB -0.254 18.685 19.000 -0.101 0.000 0.991 647 A HN 0.963 nan 8.150 nan 0.000 0.503 648 R N 1.663 122.076 120.500 -0.144 0.000 2.854 648 R HA 0.821 5.185 4.340 0.040 0.000 0.271 648 R C 1.166 177.302 176.300 -0.274 0.000 0.994 648 R CA 0.500 56.516 56.100 -0.140 0.000 0.945 648 R CB 0.141 30.390 30.300 -0.085 0.000 1.194 648 R HN 2.837 nan 8.270 nan 0.000 0.476 649 G N 0.043 108.698 108.800 -0.241 0.000 2.583 649 G HA2 -0.354 3.630 3.960 0.040 0.000 0.292 649 G HA3 -0.354 3.630 3.960 0.040 0.000 0.292 649 G C 0.955 175.685 174.900 -0.283 0.000 1.203 649 G CA 1.926 46.857 45.100 -0.282 0.000 0.987 649 G HN 2.262 nan 8.290 nan 0.000 0.554 650 Y N 1.609 121.848 120.300 -0.102 0.000 2.403 650 Y HA 0.132 4.705 4.550 0.038 0.000 0.291 650 Y C 2.588 178.341 175.900 -0.246 0.000 1.143 650 Y CA 1.760 59.797 58.100 -0.105 0.000 1.257 650 Y CB -0.936 37.512 38.460 -0.019 0.000 0.984 650 Y HN 0.718 nan 8.280 nan 0.000 0.550 651 E N 1.077 121.030 120.200 -0.412 0.000 2.409 651 E HA -0.102 4.272 4.350 0.040 0.000 0.198 651 E C 1.630 177.676 176.600 -0.924 0.000 1.024 651 E CA 0.965 56.945 56.400 -0.700 0.000 0.861 651 E CB -0.569 28.899 29.700 -0.385 0.000 0.788 651 E HN 0.562 nan 8.360 nan 0.000 0.521 652 L N 0.739 121.673 121.223 -0.481 0.000 2.376 652 L HA -0.060 4.304 4.340 0.040 0.000 0.219 652 L C 2.315 179.012 176.870 -0.289 0.000 1.133 652 L CA 0.393 55.029 54.840 -0.339 0.000 0.816 652 L CB -0.320 41.615 42.059 -0.207 0.000 0.933 652 L HN 0.177 nan 8.230 nan 0.000 0.449 653 L N -0.304 120.750 121.223 -0.281 0.000 2.191 653 L HA -0.173 4.191 4.340 0.040 0.000 0.212 653 L C 1.293 178.226 176.870 0.105 0.000 1.103 653 L CA 1.185 56.014 54.840 -0.017 0.000 0.769 653 L CB -0.207 41.933 42.059 0.135 0.000 0.908 653 L HN 0.382 nan 8.230 nan 0.000 0.438 654 F N -2.443 117.581 119.950 0.124 0.000 2.881 654 F HA 0.454 5.003 4.527 0.036 0.000 0.343 654 F C 0.273 176.075 175.800 0.004 0.000 1.233 654 F CA -0.946 57.118 58.000 0.107 0.000 1.262 654 F CB -0.490 38.608 39.000 0.163 0.000 0.980 654 F HN -0.170 nan 8.300 nan 0.000 0.506 655 Q N 1.178 120.983 119.800 0.009 0.000 2.241 655 Q HA 0.380 4.745 4.340 0.040 0.000 0.262 655 Q C -1.897 174.138 176.000 0.058 0.000 1.014 655 Q CA -1.949 53.870 55.803 0.026 0.000 0.885 655 Q CB 1.688 30.383 28.738 -0.071 0.000 1.311 655 Q HN -0.025 nan 8.270 nan 0.000 0.461 656 P HA -0.199 nan 4.420 nan 0.000 0.215 656 P C 1.031 178.337 177.300 0.010 0.000 1.157 656 P CA 1.423 64.553 63.100 0.049 0.000 0.863 656 P CB 0.323 32.043 31.700 0.034 0.000 0.787 657 E N 0.216 120.408 120.200 -0.013 0.000 2.119 657 E HA -0.268 4.106 4.350 0.040 0.000 0.221 657 E C 1.916 178.460 176.600 -0.093 0.000 1.062 657 E CA 2.262 58.635 56.400 -0.045 0.000 0.894 657 E CB -1.458 28.218 29.700 -0.041 0.000 0.785 657 E HN 0.007 nan 8.360 nan 0.000 0.472 658 V N -0.435 119.408 119.914 -0.118 0.000 2.407 658 V HA -0.195 3.949 4.120 0.040 0.000 0.248 658 V C 2.360 178.251 176.094 -0.338 0.000 1.055 658 V CA 1.838 63.978 62.300 -0.267 0.000 1.049 658 V CB -0.210 31.472 31.823 -0.235 0.000 0.662 658 V HN 0.374 nan 8.190 nan 0.000 0.455 659 V N 0.774 120.660 119.914 -0.047 0.000 2.287 659 V HA -0.298 3.846 4.120 0.040 0.000 0.248 659 V C 2.629 178.760 176.094 0.062 0.000 1.053 659 V CA 2.673 65.054 62.300 0.135 0.000 1.027 659 V CB -0.944 30.978 31.823 0.165 0.000 0.646 659 V HN 0.551 nan 8.190 nan 0.000 0.447 660 R N -0.356 120.141 120.500 -0.004 0.000 2.105 660 R HA -0.117 4.247 4.340 0.040 0.000 0.239 660 R C 2.238 178.512 176.300 -0.044 0.000 1.135 660 R CA 1.633 57.726 56.100 -0.011 0.000 0.967 660 R CB -0.525 29.762 30.300 -0.021 0.000 0.861 660 R HN 0.426 nan 8.270 nan 0.000 0.442 661 I N 0.018 120.505 120.570 -0.139 0.000 2.179 661 I HA -0.317 3.877 4.170 0.040 0.000 0.242 661 I C 1.874 177.928 176.117 -0.104 0.000 1.088 661 I CA 1.457 62.652 61.300 -0.174 0.000 1.357 661 I CB -0.272 37.551 38.000 -0.295 0.000 1.051 661 I HN 0.066 nan 8.210 nan 0.000 0.409 662 Y N 0.165 120.475 120.300 0.016 0.000 2.097 662 Y HA -0.277 4.284 4.550 0.019 0.000 0.282 662 Y C 2.455 178.365 175.900 0.018 0.000 1.152 662 Y CA 1.086 59.199 58.100 0.021 0.000 1.136 662 Y CB -0.836 37.644 38.460 0.034 0.000 0.975 662 Y HN 0.076 nan 8.280 nan 0.000 0.498 663 I N -0.102 120.566 120.570 0.164 0.000 2.286 663 I HA -0.272 3.922 4.170 0.040 0.000 0.248 663 I C 2.499 178.650 176.117 0.057 0.000 1.115 663 I CA 1.982 63.338 61.300 0.094 0.000 1.392 663 I CB -1.609 36.431 38.000 0.065 0.000 1.065 663 I HN 0.337 nan 8.210 nan 0.000 0.418 664 S N 0.723 116.445 115.700 0.037 0.000 2.406 664 S HA -0.071 4.423 4.470 0.040 0.000 0.228 664 S C 2.067 176.685 174.600 0.029 0.000 1.020 664 S CA 0.621 58.832 58.200 0.020 0.000 0.965 664 S CB -0.723 62.475 63.200 -0.003 0.000 0.798 664 S HN 0.424 nan 8.310 nan 0.000 0.488 665 L N 0.752 122.002 121.223 0.046 0.000 2.093 665 L HA 0.028 4.392 4.340 0.040 0.000 0.208 665 L C 2.593 179.497 176.870 0.056 0.000 1.085 665 L CA 0.994 55.866 54.840 0.054 0.000 0.755 665 L CB -0.576 41.532 42.059 0.081 0.000 0.904 665 L HN 0.327 nan 8.230 nan 0.000 0.435 666 L N -0.281 120.982 121.223 0.065 0.000 2.131 666 L HA -0.219 4.145 4.340 0.040 0.000 0.210 666 L C 2.465 179.360 176.870 0.041 0.000 1.092 666 L CA 1.441 56.313 54.840 0.054 0.000 0.759 666 L CB -0.455 41.637 42.059 0.055 0.000 0.903 666 L HN 0.297 nan 8.230 nan 0.000 0.435 667 K N -0.838 119.584 120.400 0.035 0.000 2.243 667 K HA -0.050 4.294 4.320 0.040 0.000 0.201 667 K C 1.766 178.382 176.600 0.026 0.000 1.051 667 K CA 0.604 56.908 56.287 0.028 0.000 0.970 667 K CB 0.223 32.736 32.500 0.022 0.000 0.755 667 K HN 0.196 nan 8.250 nan 0.000 0.465 668 E N 0.493 120.709 120.200 0.026 0.000 2.290 668 E HA 0.048 4.422 4.350 0.040 0.000 0.199 668 E C 0.443 177.058 176.600 0.025 0.000 0.912 668 E CA 0.160 56.573 56.400 0.022 0.000 0.924 668 E CB 0.357 30.067 29.700 0.016 0.000 0.901 668 E HN -0.031 nan 8.360 nan 0.000 0.487 669 S N 0.515 116.233 115.700 0.030 0.000 2.549 669 S HA 0.265 4.759 4.470 0.040 0.000 0.283 669 S C 0.686 175.305 174.600 0.032 0.000 1.320 669 S CA 0.592 58.810 58.200 0.031 0.000 1.058 669 S CB 0.845 64.066 63.200 0.035 0.000 0.882 669 S HN 0.211 nan 8.310 nan 0.000 0.498 670 K N 2.685 123.102 120.400 0.030 0.000 2.373 670 K HA 0.292 4.637 4.320 0.040 0.000 0.202 670 K C 0.407 177.024 176.600 0.028 0.000 1.025 670 K CA 0.053 56.360 56.287 0.033 0.000 1.115 670 K CB -0.097 32.423 32.500 0.033 0.000 0.858 670 K HN 0.658 nan 8.250 nan 0.000 0.525 671 T N 2.631 117.197 114.554 0.019 0.000 2.743 671 T HA 0.260 4.634 4.350 0.040 0.000 0.292 671 T C -1.986 172.702 174.700 -0.019 0.000 0.972 671 T CA -1.409 60.691 62.100 -0.000 0.000 0.967 671 T CB 1.780 70.653 68.868 0.007 0.000 0.926 671 T HN 0.016 nan 8.240 nan 0.000 0.459 672 P HA -0.210 nan 4.420 nan 0.000 0.215 672 P C 1.596 178.857 177.300 -0.065 0.000 1.163 672 P CA 1.222 64.253 63.100 -0.114 0.000 0.894 672 P CB 0.100 31.572 31.700 -0.381 0.000 0.791 673 A N -0.683 122.100 122.820 -0.062 0.000 1.903 673 A HA -0.245 4.099 4.320 0.040 0.000 0.219 673 A C 2.274 179.861 177.584 0.005 0.000 1.191 673 A CA 2.048 54.072 52.037 -0.021 0.000 0.638 673 A CB -1.722 17.277 19.000 -0.002 0.000 0.823 673 A HN 0.137 nan 8.150 nan 0.000 0.451 674 I N -0.699 119.880 120.570 0.014 0.000 2.202 674 I HA -0.235 3.959 4.170 0.040 0.000 0.242 674 I C 2.462 178.602 176.117 0.039 0.000 1.091 674 I CA 1.068 62.389 61.300 0.035 0.000 1.368 674 I CB -0.442 37.582 38.000 0.039 0.000 1.058 674 I HN 0.306 nan 8.210 nan 0.000 0.410 675 L N 0.420 121.660 121.223 0.029 0.000 1.989 675 L HA -0.254 4.110 4.340 0.040 0.000 0.211 675 L C 2.790 179.675 176.870 0.024 0.000 1.071 675 L CA 1.515 56.375 54.840 0.033 0.000 0.749 675 L CB -0.686 41.393 42.059 0.033 0.000 0.890 675 L HN 0.326 nan 8.230 nan 0.000 0.431 676 E N 0.506 120.714 120.200 0.013 0.000 2.051 676 E HA -0.241 4.134 4.350 0.040 0.000 0.192 676 E C 2.122 178.719 176.600 -0.005 0.000 0.991 676 E CA 1.580 57.984 56.400 0.006 0.000 0.799 676 E CB 0.051 29.752 29.700 0.002 0.000 0.748 676 E HN 0.444 nan 8.360 nan 0.000 0.449 677 A N 0.415 123.234 122.820 -0.000 0.000 1.969 677 A HA -0.092 4.252 4.320 0.040 0.000 0.218 677 A C 2.450 180.002 177.584 -0.054 0.000 1.169 677 A CA 1.633 53.662 52.037 -0.013 0.000 0.635 677 A CB -0.385 18.624 19.000 0.015 0.000 0.810 677 A HN 0.283 nan 8.150 nan 0.000 0.445 678 S N 0.155 115.850 115.700 -0.008 0.000 2.368 678 S HA -0.001 4.493 4.470 0.040 0.000 0.224 678 S C 2.314 176.846 174.600 -0.115 0.000 1.029 678 S CA 1.079 59.266 58.200 -0.022 0.000 0.988 678 S CB -0.460 62.816 63.200 0.127 0.000 0.838 678 S HN 0.781 nan 8.310 nan 0.000 0.462 679 A N 1.787 124.580 122.820 -0.045 0.000 1.877 679 A HA 0.061 4.405 4.320 0.040 0.000 0.216 679 A C 2.375 179.916 177.584 -0.071 0.000 1.186 679 A CA 1.752 53.766 52.037 -0.039 0.000 0.620 679 A CB -1.546 17.450 19.000 -0.006 0.000 0.822 679 A HN 0.513 nan 8.150 nan 0.000 0.443 680 G N -0.499 108.259 108.800 -0.069 0.000 2.442 680 G HA2 -0.039 3.945 3.960 0.040 0.000 0.219 680 G HA3 -0.039 3.945 3.960 0.040 0.000 0.219 680 G C 1.731 176.569 174.900 -0.104 0.000 1.141 680 G CA 1.645 46.711 45.100 -0.057 0.000 0.763 680 G HN 0.815 nan 8.290 nan 0.000 0.554 681 A N 0.969 123.635 122.820 -0.256 0.000 1.851 681 A HA -0.018 4.326 4.320 0.040 0.000 0.216 681 A C 2.414 179.822 177.584 -0.294 0.000 1.195 681 A CA 1.464 53.239 52.037 -0.436 0.000 0.622 681 A CB -0.467 17.762 19.000 -1.284 0.000 0.831 681 A HN 0.365 nan 8.150 nan 0.000 0.444 682 I N -0.514 119.885 120.570 -0.284 0.000 2.118 682 I HA -0.370 3.824 4.170 0.040 0.000 0.241 682 I C 2.875 178.987 176.117 -0.009 0.000 1.070 682 I CA 2.082 63.335 61.300 -0.079 0.000 1.327 682 I CB -0.506 37.477 38.000 -0.027 0.000 1.034 682 I HN 0.599 nan 8.210 nan 0.000 0.405 683 Q N 1.156 120.948 119.800 -0.014 0.000 2.096 683 Q HA -0.285 4.079 4.340 0.040 0.000 0.208 683 Q C 1.973 178.000 176.000 0.045 0.000 0.993 683 Q CA 2.255 58.070 55.803 0.021 0.000 0.862 683 Q CB -0.056 28.697 28.738 0.025 0.000 0.915 683 Q HN 0.467 nan 8.270 nan 0.000 0.416 684 N N 0.411 119.143 118.700 0.054 0.000 2.069 684 N HA -0.150 4.614 4.740 0.040 0.000 0.191 684 N C 1.842 177.420 175.510 0.113 0.000 1.031 684 N CA 1.412 54.518 53.050 0.093 0.000 0.852 684 N CB -0.414 38.148 38.487 0.125 0.000 1.018 684 N HN 0.296 nan 8.380 nan 0.000 0.423 685 L N -0.086 121.227 121.223 0.149 0.000 2.046 685 L HA -0.159 4.205 4.340 0.040 0.000 0.208 685 L C 2.136 179.157 176.870 0.251 0.000 1.077 685 L CA 0.853 55.853 54.840 0.267 0.000 0.747 685 L CB -0.472 41.749 42.059 0.270 0.000 0.896 685 L HN 0.237 nan 8.230 nan 0.000 0.432 686 C N -0.321 119.060 119.300 0.135 0.000 2.448 686 C HA 0.035 4.519 4.460 0.040 0.000 0.280 686 C C 3.074 178.089 174.990 0.042 0.000 1.398 686 C CA 0.286 59.358 59.018 0.090 0.000 1.774 686 C CB -1.031 26.741 27.740 0.053 0.000 1.888 686 C HN 0.575 nan 8.230 nan 0.000 0.519 687 A N 0.863 123.681 122.820 -0.002 0.000 1.940 687 A HA 0.197 4.541 4.320 0.040 0.000 0.219 687 A C 1.546 178.971 177.584 -0.264 0.000 1.176 687 A CA 1.576 53.557 52.037 -0.093 0.000 0.631 687 A CB -0.935 18.022 19.000 -0.073 0.000 0.814 687 A HN 0.565 nan 8.150 nan 0.000 0.446 688 G N -1.456 107.046 108.800 -0.497 0.000 2.442 688 G HA2 0.451 4.435 3.960 0.040 0.000 0.249 688 G HA3 0.451 4.435 3.960 0.040 0.000 0.249 688 G C 0.214 175.082 174.900 -0.055 0.000 1.263 688 G CA 0.176 44.719 45.100 -0.928 0.000 0.846 688 G HN 0.832 nan 8.290 nan 0.000 0.555 689 R N 2.784 123.249 120.500 -0.058 0.000 2.608 689 R HA 0.501 4.865 4.340 0.040 0.000 0.277 689 R C -0.291 176.136 176.300 0.211 0.000 1.341 689 R CA -0.541 55.599 56.100 0.067 0.000 1.199 689 R CB -0.673 29.635 30.300 0.013 0.000 1.156 689 R HN 1.023 nan 8.270 nan 0.000 0.558 690 W N -0.634 120.573 121.300 -0.154 0.000 3.066 690 W HA 0.401 5.082 4.660 0.035 0.000 0.330 690 W C 0.391 176.781 176.519 -0.214 0.000 1.253 690 W CA -0.508 56.757 57.345 -0.133 0.000 1.187 690 W CB 0.152 29.574 29.460 -0.062 0.000 1.434 690 W HN 0.192 nan 8.180 nan 0.000 0.572 691 T N 1.559 115.888 114.554 -0.375 0.000 2.565 691 T HA -0.323 4.051 4.350 0.040 0.000 0.265 691 T C 1.462 175.502 174.700 -1.100 0.000 1.082 691 T CA 3.272 64.909 62.100 -0.772 0.000 1.173 691 T CB -0.540 67.873 68.868 -0.758 0.000 0.864 691 T HN 0.453 nan 8.240 nan 0.000 0.425 692 Y N 1.240 120.854 120.300 -1.143 0.000 2.315 692 Y HA -0.013 4.560 4.550 0.038 0.000 0.288 692 Y C 2.672 177.999 175.900 -0.954 0.000 1.154 692 Y CA 0.669 58.129 58.100 -1.067 0.000 1.229 692 Y CB -1.029 36.570 38.460 -1.435 0.000 0.980 692 Y HN 0.301 nan 8.280 nan 0.000 0.540 693 G N -0.255 107.829 108.800 -1.193 0.000 2.404 693 G HA2 -0.252 3.732 3.960 0.040 0.000 0.215 693 G HA3 -0.252 3.732 3.960 0.040 0.000 0.215 693 G C 1.801 176.537 174.900 -0.274 0.000 1.174 693 G CA 0.728 45.583 45.100 -0.409 0.000 0.780 693 G HN 0.265 nan 8.290 nan 0.000 0.537 694 R N -0.926 119.328 120.500 -0.411 0.000 2.083 694 R HA -0.144 4.221 4.340 0.040 0.000 0.237 694 R C 2.329 178.482 176.300 -0.244 0.000 1.137 694 R CA 1.567 57.451 56.100 -0.360 0.000 0.951 694 R CB -0.376 29.598 30.300 -0.543 0.000 0.851 694 R HN 0.434 nan 8.270 nan 0.000 0.434 695 Y N 0.442 120.631 120.300 -0.185 0.000 2.153 695 Y HA -0.106 4.467 4.550 0.037 0.000 0.289 695 Y C 2.255 178.123 175.900 -0.055 0.000 1.127 695 Y CA 0.779 58.809 58.100 -0.116 0.000 1.131 695 Y CB -0.675 37.708 38.460 -0.128 0.000 0.995 695 Y HN 0.001 nan 8.280 nan 0.000 0.505 696 I N -0.222 120.416 120.570 0.113 0.000 2.127 696 I HA -0.359 3.835 4.170 0.040 0.000 0.241 696 I C 2.565 178.725 176.117 0.071 0.000 1.075 696 I CA 1.479 62.841 61.300 0.102 0.000 1.334 696 I CB -0.429 37.641 38.000 0.117 0.000 1.040 696 I HN 0.106 nan 8.210 nan 0.000 0.405 697 R N -0.009 120.513 120.500 0.036 0.000 2.096 697 R HA -0.210 4.154 4.340 0.040 0.000 0.240 697 R C 2.584 178.903 176.300 0.031 0.000 1.139 697 R CA 1.955 58.070 56.100 0.026 0.000 0.952 697 R CB -0.512 29.788 30.300 -0.000 0.000 0.854 697 R HN 0.309 nan 8.270 nan 0.000 0.436 698 S N 0.023 115.748 115.700 0.041 0.000 2.348 698 S HA -0.133 4.361 4.470 0.040 0.000 0.221 698 S C 2.057 176.684 174.600 0.044 0.000 1.033 698 S CA 1.237 59.465 58.200 0.047 0.000 1.010 698 S CB -0.194 63.053 63.200 0.078 0.000 0.891 698 S HN 0.465 nan 8.310 nan 0.000 0.442 699 A N 1.197 124.051 122.820 0.056 0.000 1.948 699 A HA -0.045 4.299 4.320 0.040 0.000 0.220 699 A C 2.169 179.772 177.584 0.031 0.000 1.177 699 A CA 1.546 53.608 52.037 0.041 0.000 0.636 699 A CB -0.773 18.256 19.000 0.048 0.000 0.815 699 A HN 0.593 nan 8.150 nan 0.000 0.449 700 L N -1.354 119.891 121.223 0.036 0.000 2.240 700 L HA -0.034 4.330 4.340 0.040 0.000 0.211 700 L C 1.821 178.693 176.870 0.004 0.000 1.106 700 L CA 0.507 55.362 54.840 0.025 0.000 0.793 700 L CB -0.227 41.855 42.059 0.038 0.000 0.927 700 L HN 0.286 nan 8.230 nan 0.000 0.446 701 R N 0.877 121.382 120.500 0.008 0.000 2.849 701 R HA 0.052 4.416 4.340 0.040 0.000 0.238 701 R C 0.533 176.830 176.300 -0.005 0.000 1.403 701 R CA -0.142 55.959 56.100 0.001 0.000 1.303 701 R CB -0.523 29.786 30.300 0.014 0.000 1.191 701 R HN 0.341 nan 8.270 nan 0.000 0.533 702 Q N 0.089 119.879 119.800 -0.018 0.000 2.215 702 Q HA 0.393 4.757 4.340 0.040 0.000 0.256 702 Q C 1.205 177.166 176.000 -0.064 0.000 0.972 702 Q CA 0.142 55.933 55.803 -0.020 0.000 0.889 702 Q CB 0.367 29.101 28.738 -0.008 0.000 1.281 702 Q HN 0.385 nan 8.270 nan 0.000 0.456 703 E N 1.191 121.364 120.200 -0.044 0.000 2.037 703 E HA -0.293 4.081 4.350 0.040 0.000 0.214 703 E C 1.852 178.361 176.600 -0.153 0.000 1.041 703 E CA 2.180 58.534 56.400 -0.077 0.000 0.872 703 E CB -0.798 28.923 29.700 0.035 0.000 0.785 703 E HN 0.695 nan 8.360 nan 0.000 0.476 704 K N -0.313 120.049 120.400 -0.063 0.000 2.074 704 K HA -0.079 4.265 4.320 0.040 0.000 0.209 704 K C 2.581 179.140 176.600 -0.069 0.000 1.048 704 K CA 1.237 57.494 56.287 -0.049 0.000 0.926 704 K CB -0.363 32.128 32.500 -0.015 0.000 0.713 704 K HN 0.430 nan 8.250 nan 0.000 0.444 705 A N 1.387 124.168 122.820 -0.066 0.000 1.873 705 A HA -0.111 4.233 4.320 0.040 0.000 0.215 705 A C 2.184 179.714 177.584 -0.089 0.000 1.186 705 A CA 1.053 53.060 52.037 -0.049 0.000 0.616 705 A CB -0.593 18.395 19.000 -0.020 0.000 0.823 705 A HN 0.167 nan 8.150 nan 0.000 0.442 706 L N 0.451 121.570 121.223 -0.172 0.000 2.079 706 L HA -0.226 4.138 4.340 0.040 0.000 0.210 706 L C 3.100 179.827 176.870 -0.239 0.000 1.081 706 L CA 1.767 56.472 54.840 -0.224 0.000 0.752 706 L CB -0.379 41.474 42.059 -0.344 0.000 0.896 706 L HN 0.665 nan 8.230 nan 0.000 0.433 707 S N -0.307 115.201 115.700 -0.321 0.000 2.371 707 S HA -0.125 4.369 4.470 0.040 0.000 0.224 707 S C 2.200 176.794 174.600 -0.011 0.000 1.029 707 S CA 0.708 58.851 58.200 -0.095 0.000 0.978 707 S CB -0.393 62.809 63.200 0.004 0.000 0.833 707 S HN 0.333 nan 8.310 nan 0.000 0.466 708 A N 2.186 124.993 122.820 -0.023 0.000 1.892 708 A HA -0.039 4.305 4.320 0.040 0.000 0.218 708 A C 2.233 179.827 177.584 0.015 0.000 1.188 708 A CA 1.825 53.866 52.037 0.006 0.000 0.631 708 A CB -1.026 17.979 19.000 0.008 0.000 0.822 708 A HN 0.621 nan 8.150 nan 0.000 0.447 709 I N -0.448 120.125 120.570 0.006 0.000 2.090 709 I HA -0.280 3.915 4.170 0.040 0.000 0.236 709 I C 3.023 179.155 176.117 0.025 0.000 1.064 709 I CA 1.203 62.512 61.300 0.016 0.000 1.324 709 I CB -0.489 37.517 38.000 0.009 0.000 1.044 709 I HN 0.351 nan 8.210 nan 0.000 0.399 710 A N 0.225 123.061 122.820 0.027 0.000 1.948 710 A HA -0.339 4.005 4.320 0.040 0.000 0.220 710 A C 1.972 179.586 177.584 0.050 0.000 1.177 710 A CA 2.467 54.533 52.037 0.049 0.000 0.636 710 A CB -0.862 18.189 19.000 0.085 0.000 0.815 710 A HN 0.492 nan 8.150 nan 0.000 0.449 711 D N -0.011 120.419 120.400 0.050 0.000 2.182 711 D HA -0.128 4.536 4.640 0.040 0.000 0.201 711 D C 1.431 177.756 176.300 0.041 0.000 0.986 711 D CA 1.420 55.448 54.000 0.048 0.000 0.847 711 D CB -0.264 40.564 40.800 0.046 0.000 0.942 711 D HN 0.459 nan 8.370 nan 0.000 0.467 712 L N -1.172 120.075 121.223 0.040 0.000 2.645 712 L HA 0.209 4.573 4.340 0.040 0.000 0.235 712 L C 1.467 178.360 176.870 0.039 0.000 1.150 712 L CA 0.424 55.288 54.840 0.041 0.000 0.911 712 L CB -0.730 41.355 42.059 0.043 0.000 1.077 712 L HN -0.008 nan 8.230 nan 0.000 0.438 713 L N 0.163 121.408 121.223 0.036 0.000 2.492 713 L HA 0.024 4.388 4.340 0.040 0.000 0.223 713 L C 1.823 178.709 176.870 0.027 0.000 1.132 713 L CA 1.054 55.912 54.840 0.031 0.000 0.850 713 L CB -0.381 41.697 42.059 0.031 0.000 0.966 713 L HN 0.637 nan 8.230 nan 0.000 0.454 714 T N -4.175 110.396 114.554 0.028 0.000 3.214 714 T HA 0.069 4.443 4.350 0.040 0.000 0.264 714 T C 0.613 175.326 174.700 0.021 0.000 1.012 714 T CA -0.488 61.625 62.100 0.021 0.000 0.901 714 T CB -0.338 68.543 68.868 0.022 0.000 1.070 714 T HN 0.071 nan 8.240 nan 0.000 0.561 715 N N 1.800 120.518 118.700 0.031 0.000 2.530 715 N HA 0.041 4.805 4.740 0.040 0.000 0.273 715 N C 0.944 176.461 175.510 0.010 0.000 1.173 715 N CA -0.000 53.075 53.050 0.042 0.000 0.967 715 N CB 1.363 39.895 38.487 0.076 0.000 1.109 715 N HN 0.459 nan 8.380 nan 0.000 0.453 716 E N 1.737 121.919 120.200 -0.029 0.000 2.160 716 E HA -0.168 4.207 4.350 0.040 0.000 0.195 716 E C -0.299 176.156 176.600 -0.241 0.000 0.991 716 E CA 0.971 57.273 56.400 -0.163 0.000 0.810 716 E CB 0.098 29.637 29.700 -0.269 0.000 0.742 716 E HN 0.546 nan 8.360 nan 0.000 0.466 717 H N 0.839 119.916 119.070 0.012 0.000 2.594 717 H HA 0.042 4.619 4.556 0.034 0.000 0.304 717 H C 0.710 176.044 175.328 0.010 0.000 1.068 717 H CA -0.102 55.953 56.048 0.011 0.000 1.308 717 H CB 1.541 31.310 29.762 0.013 0.000 1.409 717 H HN 0.279 nan 8.280 nan 0.000 0.460 718 E N 4.075 124.331 120.200 0.093 0.000 2.086 718 E HA -0.269 4.105 4.350 0.040 0.000 0.205 718 E C 1.580 178.216 176.600 0.060 0.000 1.027 718 E CA 1.885 58.319 56.400 0.058 0.000 0.830 718 E CB 0.248 29.973 29.700 0.041 0.000 0.751 718 E HN 0.647 nan 8.360 nan 0.000 0.456 719 R N 0.230 120.772 120.500 0.070 0.000 2.127 719 R HA -0.117 4.247 4.340 0.040 0.000 0.238 719 R C 2.600 178.925 176.300 0.042 0.000 1.134 719 R CA 1.442 57.568 56.100 0.044 0.000 0.975 719 R CB -0.871 29.449 30.300 0.032 0.000 0.865 719 R HN 0.267 nan 8.270 nan 0.000 0.447 720 V N 0.616 120.568 119.914 0.063 0.000 2.591 720 V HA -0.034 4.111 4.120 0.040 0.000 0.249 720 V C 2.400 178.522 176.094 0.047 0.000 1.053 720 V CA 1.589 63.920 62.300 0.053 0.000 1.068 720 V CB -0.299 31.563 31.823 0.065 0.000 0.689 720 V HN 0.241 nan 8.190 nan 0.000 0.462 721 V N 0.593 120.538 119.914 0.052 0.000 2.287 721 V HA -0.290 3.854 4.120 0.040 0.000 0.248 721 V C 2.579 178.691 176.094 0.030 0.000 1.053 721 V CA 3.288 65.611 62.300 0.038 0.000 1.027 721 V CB -0.929 30.913 31.823 0.032 0.000 0.646 721 V HN 0.587 nan 8.190 nan 0.000 0.447 722 K N -0.248 120.168 120.400 0.028 0.000 2.057 722 K HA -0.092 4.252 4.320 0.040 0.000 0.207 722 K C 2.294 178.906 176.600 0.019 0.000 1.049 722 K CA 1.455 57.755 56.287 0.021 0.000 0.931 722 K CB -0.308 32.203 32.500 0.018 0.000 0.714 722 K HN 0.621 nan 8.250 nan 0.000 0.440 723 A N 1.172 124.003 122.820 0.018 0.000 1.892 723 A HA -0.192 4.152 4.320 0.040 0.000 0.218 723 A C 2.338 179.931 177.584 0.015 0.000 1.188 723 A CA 2.152 54.197 52.037 0.013 0.000 0.631 723 A CB -0.939 18.066 19.000 0.008 0.000 0.822 723 A HN 0.498 nan 8.150 nan 0.000 0.447 724 A N -0.592 122.240 122.820 0.020 0.000 1.865 724 A HA -0.154 4.190 4.320 0.040 0.000 0.217 724 A C 2.503 180.100 177.584 0.022 0.000 1.191 724 A CA 2.507 54.557 52.037 0.021 0.000 0.623 724 A CB -1.255 17.761 19.000 0.027 0.000 0.826 724 A HN 0.791 nan 8.150 nan 0.000 0.444 725 S N -0.448 115.266 115.700 0.022 0.000 2.369 725 S HA -0.155 4.339 4.470 0.040 0.000 0.225 725 S C 2.125 176.737 174.600 0.021 0.000 1.043 725 S CA 2.406 60.619 58.200 0.022 0.000 1.074 725 S CB -1.117 62.095 63.200 0.020 0.000 0.962 725 S HN 0.832 nan 8.310 nan 0.000 0.433 726 G N 1.076 109.888 108.800 0.021 0.000 2.476 726 G HA2 -0.091 3.893 3.960 0.040 0.000 0.218 726 G HA3 -0.091 3.893 3.960 0.040 0.000 0.218 726 G C 1.759 176.672 174.900 0.022 0.000 1.164 726 G CA 1.459 46.573 45.100 0.023 0.000 0.768 726 G HN 0.858 nan 8.290 nan 0.000 0.560 727 A N 0.884 123.715 122.820 0.019 0.000 1.842 727 A HA -0.080 4.264 4.320 0.040 0.000 0.217 727 A C 2.488 180.084 177.584 0.019 0.000 1.206 727 A CA 1.797 53.844 52.037 0.018 0.000 0.630 727 A CB -0.799 18.209 19.000 0.013 0.000 0.839 727 A HN 0.371 nan 8.150 nan 0.000 0.447 728 L N -1.055 120.180 121.223 0.020 0.000 2.021 728 L HA -0.276 4.088 4.340 0.040 0.000 0.215 728 L C 2.836 179.718 176.870 0.020 0.000 1.074 728 L CA 2.167 57.020 54.840 0.022 0.000 0.760 728 L CB -0.550 41.525 42.059 0.026 0.000 0.889 728 L HN 0.514 nan 8.230 nan 0.000 0.433 729 R N 0.086 120.598 120.500 0.019 0.000 2.105 729 R HA -0.191 4.174 4.340 0.040 0.000 0.239 729 R C 2.102 178.410 176.300 0.014 0.000 1.135 729 R CA 1.778 57.888 56.100 0.016 0.000 0.967 729 R CB -0.138 30.172 30.300 0.016 0.000 0.861 729 R HN 0.389 nan 8.270 nan 0.000 0.442 730 N N 0.610 119.319 118.700 0.015 0.000 2.188 730 N HA -0.112 4.652 4.740 0.040 0.000 0.184 730 N C 1.765 177.281 175.510 0.011 0.000 1.018 730 N CA 1.045 54.102 53.050 0.011 0.000 0.858 730 N CB -0.176 38.320 38.487 0.015 0.000 0.989 730 N HN 0.245 nan 8.380 nan 0.000 0.426 731 L N 0.266 121.498 121.223 0.015 0.000 2.131 731 L HA -0.077 4.287 4.340 0.040 0.000 0.210 731 L C 2.127 179.004 176.870 0.011 0.000 1.092 731 L CA 0.997 55.846 54.840 0.014 0.000 0.759 731 L CB -0.406 41.664 42.059 0.017 0.000 0.903 731 L HN 0.115 nan 8.230 nan 0.000 0.435 732 A N -0.647 122.180 122.820 0.012 0.000 2.119 732 A HA -0.056 4.288 4.320 0.040 0.000 0.217 732 A C 2.313 179.900 177.584 0.006 0.000 1.153 732 A CA 0.809 52.853 52.037 0.011 0.000 0.692 732 A CB -0.494 18.514 19.000 0.014 0.000 0.799 732 A HN 0.181 nan 8.150 nan 0.000 0.458 733 V N 1.531 121.446 119.914 0.002 0.000 2.332 733 V HA -0.204 3.940 4.120 0.040 0.000 0.248 733 V C 1.589 177.679 176.094 -0.007 0.000 1.055 733 V CA 2.286 64.584 62.300 -0.003 0.000 1.038 733 V CB -0.542 31.277 31.823 -0.007 0.000 0.651 733 V HN 0.886 nan 8.190 nan 0.000 0.450 734 D N -0.877 119.517 120.400 -0.009 0.000 2.623 734 D HA 0.284 4.948 4.640 0.040 0.000 0.252 734 D C 0.395 176.690 176.300 -0.007 0.000 1.294 734 D CA 0.202 54.194 54.000 -0.013 0.000 0.824 734 D CB -0.120 40.665 40.800 -0.026 0.000 1.070 734 D HN 0.324 nan 8.370 nan 0.000 0.487 735 A N 0.854 123.674 122.820 0.000 0.000 2.587 735 A HA 0.158 4.502 4.320 0.040 0.000 0.235 735 A C 0.852 178.440 177.584 0.006 0.000 1.044 735 A CA 0.057 52.098 52.037 0.006 0.000 0.754 735 A CB 0.153 19.160 19.000 0.012 0.000 0.968 735 A HN 0.319 nan 8.150 nan 0.000 0.509 736 R N 0.904 121.409 120.500 0.008 0.000 2.629 736 R HA 0.279 4.643 4.340 0.040 0.000 0.386 736 R C 0.378 176.685 176.300 0.012 0.000 1.071 736 R CA 0.641 56.745 56.100 0.008 0.000 1.104 736 R CB 0.121 30.425 30.300 0.006 0.000 1.370 736 R HN 0.875 nan 8.270 nan 0.000 0.574 737 N N 0.461 119.171 118.700 0.016 0.000 2.679 737 N HA 0.135 4.899 4.740 0.040 0.000 0.240 737 N C 0.724 176.248 175.510 0.024 0.000 1.537 737 N CA 0.230 53.292 53.050 0.020 0.000 0.793 737 N CB 0.456 38.957 38.487 0.024 0.000 1.391 737 N HN 0.154 nan 8.380 nan 0.000 0.524 738 K N -0.318 120.094 120.400 0.019 0.000 2.259 738 K HA -0.200 4.144 4.320 0.040 0.000 0.206 738 K C 2.145 178.761 176.600 0.026 0.000 1.044 738 K CA 3.066 59.365 56.287 0.020 0.000 0.931 738 K CB -1.625 30.883 32.500 0.014 0.000 0.726 738 K HN 1.234 nan 8.250 nan 0.000 0.467 739 E N 0.868 121.082 120.200 0.025 0.000 2.007 739 E HA -0.122 4.252 4.350 0.040 0.000 0.203 739 E C 2.169 178.796 176.600 0.044 0.000 1.020 739 E CA 1.422 57.837 56.400 0.026 0.000 0.845 739 E CB -0.800 28.912 29.700 0.021 0.000 0.779 739 E HN 0.543 nan 8.360 nan 0.000 0.466 740 L N -0.366 120.895 121.223 0.063 0.000 1.978 740 L HA -0.204 4.160 4.340 0.040 0.000 0.218 740 L C 2.961 179.929 176.870 0.164 0.000 1.075 740 L CA 2.140 57.053 54.840 0.121 0.000 0.767 740 L CB -0.334 41.786 42.059 0.102 0.000 0.890 740 L HN 0.542 nan 8.230 nan 0.000 0.434 741 I N -0.714 119.917 120.570 0.101 0.000 2.142 741 I HA -0.236 3.959 4.170 0.040 0.000 0.240 741 I C 2.405 178.576 176.117 0.089 0.000 1.078 741 I CA 1.673 63.029 61.300 0.094 0.000 1.343 741 I CB -0.489 37.542 38.000 0.053 0.000 1.046 741 I HN 0.302 nan 8.210 nan 0.000 0.405 742 G N 0.824 109.657 108.800 0.056 0.000 2.513 742 G HA2 -0.392 3.592 3.960 0.040 0.000 0.219 742 G HA3 -0.392 3.592 3.960 0.040 0.000 0.219 742 G C 1.708 176.625 174.900 0.029 0.000 1.160 742 G CA 1.294 46.415 45.100 0.036 0.000 0.767 742 G HN 0.449 nan 8.290 nan 0.000 0.571 743 K N -0.436 119.976 120.400 0.019 0.000 2.020 743 K HA -0.211 4.134 4.320 0.040 0.000 0.212 743 K C 2.220 178.772 176.600 -0.080 0.000 1.050 743 K CA 1.630 57.886 56.287 -0.052 0.000 0.929 743 K CB -0.365 32.075 32.500 -0.100 0.000 0.714 743 K HN 0.434 nan 8.250 nan 0.000 0.443 744 H N -0.805 118.271 119.070 0.011 0.000 2.482 744 H HA 0.064 4.648 4.556 0.048 0.000 0.286 744 H C 1.895 177.231 175.328 0.012 0.000 1.017 744 H CA 1.019 57.074 56.048 0.012 0.000 1.322 744 H CB 0.344 30.115 29.762 0.014 0.000 1.426 744 H HN 0.402 nan 8.280 nan 0.000 0.546 745 A N 1.597 124.491 122.820 0.124 0.000 1.843 745 A HA -0.045 4.299 4.320 0.040 0.000 0.213 745 A C 2.343 179.954 177.584 0.045 0.000 1.239 745 A CA 0.476 52.558 52.037 0.075 0.000 0.606 745 A CB -0.499 18.537 19.000 0.059 0.000 0.903 745 A HN 0.096 nan 8.150 nan 0.000 0.455 746 I N 0.828 121.416 120.570 0.031 0.000 2.093 746 I HA -0.249 3.945 4.170 0.040 0.000 0.239 746 I C -0.165 175.960 176.117 0.013 0.000 1.026 746 I CA 2.281 63.592 61.300 0.018 0.000 1.295 746 I CB -2.875 35.131 38.000 0.010 0.000 1.007 746 I HN 0.180 nan 8.210 nan 0.000 0.401 747 P HA -0.205 nan 4.420 nan 0.000 0.218 747 P C 1.427 178.733 177.300 0.010 0.000 1.165 747 P CA 1.933 65.034 63.100 0.003 0.000 0.922 747 P CB -0.245 31.452 31.700 -0.004 0.000 0.794 748 N N -1.039 117.672 118.700 0.019 0.000 2.207 748 N HA -0.024 4.741 4.740 0.040 0.000 0.182 748 N C 1.181 176.703 175.510 0.020 0.000 1.020 748 N CA 0.365 53.428 53.050 0.022 0.000 0.858 748 N CB -0.364 38.142 38.487 0.032 0.000 0.991 748 N HN 0.146 nan 8.380 nan 0.000 0.427 766 E N 0.869 121.070 120.200 0.002 0.000 2.102 766 E HA -0.034 4.340 4.350 0.040 0.000 0.190 766 E C 1.050 177.652 176.600 0.003 0.000 0.971 766 E CA 1.297 57.698 56.400 0.002 0.000 0.821 766 E CB -0.603 29.098 29.700 0.001 0.000 0.777 766 E HN 0.614 nan 8.360 nan 0.000 0.460 767 D N 0.877 121.279 120.400 0.003 0.000 2.144 767 D HA -0.116 4.548 4.640 0.040 0.000 0.199 767 D C 1.797 178.101 176.300 0.007 0.000 0.984 767 D CA 2.127 56.130 54.000 0.004 0.000 0.834 767 D CB -0.005 40.796 40.800 0.003 0.000 0.955 767 D HN 0.112 nan 8.370 nan 0.000 0.465 768 T N -0.333 114.225 114.554 0.007 0.000 2.665 768 T HA -0.221 4.153 4.350 0.040 0.000 0.268 768 T C 2.161 176.867 174.700 0.009 0.000 1.035 768 T CA 1.933 64.038 62.100 0.010 0.000 1.151 768 T CB -0.811 68.064 68.868 0.010 0.000 0.862 768 T HN 0.247 nan 8.240 nan 0.000 0.438 769 V N 1.773 121.691 119.914 0.007 0.000 2.255 769 V HA -0.149 3.995 4.120 0.040 0.000 0.247 769 V C 2.410 178.508 176.094 0.007 0.000 1.051 769 V CA 2.209 64.513 62.300 0.007 0.000 1.018 769 V CB -0.930 30.896 31.823 0.005 0.000 0.641 769 V HN 0.471 nan 8.190 nan 0.000 0.445 770 I N 0.153 120.727 120.570 0.007 0.000 2.194 770 I HA -0.318 3.876 4.170 0.040 0.000 0.246 770 I C 2.799 178.921 176.117 0.009 0.000 1.093 770 I CA 2.171 63.475 61.300 0.007 0.000 1.355 770 I CB -0.364 37.640 38.000 0.006 0.000 1.046 770 I HN 0.545 nan 8.210 nan 0.000 0.413 771 S N 1.146 116.852 115.700 0.010 0.000 2.348 771 S HA -0.142 4.352 4.470 0.040 0.000 0.221 771 S C 2.069 176.677 174.600 0.013 0.000 1.033 771 S CA 1.223 59.430 58.200 0.013 0.000 1.010 771 S CB -0.269 62.939 63.200 0.014 0.000 0.891 771 S HN 0.331 nan 8.310 nan 0.000 0.442 772 I N 1.310 121.887 120.570 0.013 0.000 2.335 772 I HA -0.179 4.015 4.170 0.040 0.000 0.251 772 I C 2.214 178.338 176.117 0.012 0.000 1.129 772 I CA 1.034 62.342 61.300 0.013 0.000 1.402 772 I CB -0.293 37.714 38.000 0.012 0.000 1.069 772 I HN 0.371 nan 8.210 nan 0.000 0.424 773 L N 0.029 121.258 121.223 0.010 0.000 2.068 773 L HA -0.160 4.204 4.340 0.040 0.000 0.204 773 L C 2.021 178.897 176.870 0.009 0.000 1.076 773 L CA 1.557 56.402 54.840 0.009 0.000 0.753 773 L CB -0.643 41.420 42.059 0.007 0.000 0.910 773 L HN 0.243 nan 8.230 nan 0.000 0.439 774 N N -0.843 117.863 118.700 0.009 0.000 2.272 774 N HA -0.161 4.603 4.740 0.040 0.000 0.185 774 N C 1.588 177.104 175.510 0.011 0.000 1.014 774 N CA 1.620 54.675 53.050 0.010 0.000 0.870 774 N CB -0.002 38.491 38.487 0.010 0.000 0.975 774 N HN 0.208 nan 8.380 nan 0.000 0.433 775 T N 0.069 114.630 114.554 0.012 0.000 2.852 775 T HA 0.069 4.443 4.350 0.040 0.000 0.256 775 T C 1.807 176.515 174.700 0.014 0.000 1.038 775 T CA 0.352 62.461 62.100 0.014 0.000 1.141 775 T CB -0.114 68.764 68.868 0.016 0.000 0.869 775 T HN 0.055 nan 8.240 nan 0.000 0.439 776 I N 2.202 122.779 120.570 0.013 0.000 2.151 776 I HA -0.222 3.972 4.170 0.040 0.000 0.243 776 I C 2.329 178.453 176.117 0.010 0.000 1.080 776 I CA 1.200 62.507 61.300 0.012 0.000 1.339 776 I CB -0.380 37.627 38.000 0.010 0.000 1.039 776 I HN 0.199 nan 8.210 nan 0.000 0.409 777 N N 0.557 119.263 118.700 0.009 0.000 2.025 777 N HA -0.278 4.486 4.740 0.040 0.000 0.194 777 N C 1.884 177.398 175.510 0.008 0.000 1.044 777 N CA 1.802 54.857 53.050 0.007 0.000 0.851 777 N CB -0.237 38.254 38.487 0.007 0.000 1.036 777 N HN 0.276 nan 8.380 nan 0.000 0.422 778 E N -0.237 119.968 120.200 0.008 0.000 2.267 778 E HA -0.088 4.286 4.350 0.040 0.000 0.197 778 E C 1.818 178.424 176.600 0.009 0.000 0.998 778 E CA 1.174 57.579 56.400 0.008 0.000 0.830 778 E CB -0.569 29.136 29.700 0.008 0.000 0.751 778 E HN 0.444 nan 8.360 nan 0.000 0.491 779 V N 1.327 121.248 119.914 0.011 0.000 2.453 779 V HA 0.008 4.152 4.120 0.040 0.000 0.247 779 V C 1.858 177.959 176.094 0.012 0.000 1.048 779 V CA 1.897 64.206 62.300 0.014 0.000 1.049 779 V CB -0.818 31.015 31.823 0.017 0.000 0.672 779 V HN 0.367 nan 8.190 nan 0.000 0.457 780 I N -1.391 119.185 120.570 0.010 0.000 2.541 780 I HA 0.740 4.934 4.170 0.040 0.000 0.295 780 I C 0.072 176.192 176.117 0.006 0.000 1.137 780 I CA -0.250 61.054 61.300 0.008 0.000 1.256 780 I CB 0.023 38.027 38.000 0.007 0.000 1.648 780 I HN 0.173 nan 8.210 nan 0.000 0.570 781 A N 0.000 122.823 122.820 0.005 0.000 2.254 781 A HA 0.000 4.344 4.320 0.040 0.000 0.244 781 A CA 0.000 52.039 52.037 0.004 0.000 0.836 781 A CB 0.000 19.002 19.000 0.003 0.000 0.831 781 A HN 0.000 nan 8.150 nan 0.000 0.486