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 1cxv_1_B DATA FIRST_RESID 383 DATA SEQUENCE YNVFPRTLKW SQTNLTYRIV NYTPDMSHSE VEKAFRKAFK VWSDVTPLNF DATA SEQUENCE TRIYDGTADI MISFGTKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFIVAAHE LGHSLGLDHS KDPGALMFPI YTYTXXXXFM DATA SEQUENCE LPDDDVQGIQ FLYG 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 383 Y HA 0.000 nan 4.550 nan 0.000 0.201 383 Y C 0.000 175.856 175.900 -0.073 0.000 1.272 383 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 383 Y CB 0.000 38.457 38.460 -0.004 0.000 1.050 384 N N 0.787 119.557 118.700 0.116 0.000 2.242 384 N HA 0.668 5.407 4.740 -0.001 0.000 0.292 384 N C -1.314 174.157 175.510 -0.066 0.000 1.125 384 N CA -0.503 52.524 53.050 -0.037 0.000 0.783 384 N CB 3.115 41.542 38.487 -0.101 0.000 1.558 384 N HN 0.805 nan 8.380 nan 0.000 0.472 385 V N -1.346 118.512 119.914 -0.093 0.000 3.096 385 V HA 0.693 4.812 4.120 -0.001 0.000 0.319 385 V C -0.138 175.823 176.094 -0.222 0.000 1.103 385 V CA -0.753 61.468 62.300 -0.131 0.000 1.016 385 V CB 0.781 32.637 31.823 0.055 0.000 1.090 385 V HN 0.356 nan 8.190 nan 0.000 0.449 386 F N 0.448 120.399 119.950 0.002 0.000 2.378 386 F HA 0.572 5.099 4.527 -0.001 0.000 0.319 386 F C -1.904 173.883 175.800 -0.021 0.000 1.155 386 F CA -1.951 56.032 58.000 -0.029 0.000 1.157 386 F CB -0.184 38.784 39.000 -0.054 0.000 1.252 386 F HN 0.325 nan 8.300 nan 0.000 0.550 387 P HA 0.084 nan 4.420 nan 0.000 0.264 387 P C -0.275 177.069 177.300 0.073 0.000 1.183 387 P CA 0.587 63.742 63.100 0.091 0.000 0.763 387 P CB 0.360 32.099 31.700 0.065 0.000 0.807 388 R N 0.491 121.021 120.500 0.049 0.000 3.963 388 R HA -0.148 4.192 4.340 -0.001 0.000 0.394 388 R C -0.239 176.086 176.300 0.042 0.000 1.131 388 R CA 0.834 56.953 56.100 0.033 0.000 1.059 388 R CB -2.914 27.392 30.300 0.009 0.000 1.614 388 R HN 0.613 nan 8.270 nan 0.000 0.546 389 T N 0.634 115.234 114.554 0.077 0.000 3.357 389 T HA -0.185 4.164 4.350 -0.001 0.000 0.422 389 T C 0.115 174.839 174.700 0.040 0.000 0.768 389 T CA 0.823 62.977 62.100 0.091 0.000 2.153 389 T CB -0.673 68.261 68.868 0.110 0.000 1.688 389 T HN 0.124 nan 8.240 nan 0.000 0.659 390 L N 2.199 123.455 121.223 0.055 0.000 2.453 390 L HA 0.502 4.841 4.340 -0.001 0.000 0.272 390 L C 0.783 177.614 176.870 -0.066 0.000 1.182 390 L CA 0.658 55.478 54.840 -0.033 0.000 0.858 390 L CB 0.322 42.343 42.059 -0.063 0.000 1.120 390 L HN 0.663 nan 8.230 nan 0.000 0.474 391 K N 1.371 121.683 120.400 -0.147 0.000 2.597 391 K HA 0.403 4.722 4.320 -0.001 0.000 0.282 391 K C -1.746 174.807 176.600 -0.080 0.000 0.975 391 K CA -1.031 55.184 56.287 -0.119 0.000 0.867 391 K CB 0.623 32.973 32.500 -0.249 0.000 1.465 391 K HN 0.188 nan 8.250 nan 0.000 0.417 392 W N 1.222 122.693 121.300 0.284 0.000 2.218 392 W HA 0.195 4.855 4.660 -0.001 0.000 0.326 392 W C 1.056 177.685 176.519 0.183 0.000 1.276 392 W CA -0.213 57.264 57.345 0.219 0.000 1.210 392 W CB 1.366 30.955 29.460 0.215 0.000 1.143 392 W HN 0.701 nan 8.180 nan 0.000 0.563 393 S N 0.789 116.702 115.700 0.355 0.000 2.425 393 S HA -0.043 4.427 4.470 -0.001 0.000 0.225 393 S C 0.466 175.181 174.600 0.191 0.000 1.024 393 S CA 0.475 58.800 58.200 0.209 0.000 0.951 393 S CB -0.073 63.212 63.200 0.141 0.000 0.796 393 S HN 0.504 nan 8.310 nan 0.000 0.498 394 Q N 0.539 120.462 119.800 0.206 0.000 2.205 394 Q HA 0.325 4.665 4.340 -0.001 0.000 0.249 394 Q C 0.601 176.640 176.000 0.065 0.000 0.948 394 Q CA -0.160 55.703 55.803 0.101 0.000 0.895 394 Q CB 1.085 29.853 28.738 0.049 0.000 1.249 394 Q HN 0.333 nan 8.270 nan 0.000 0.458 395 T N -3.013 111.537 114.554 -0.007 0.000 3.069 395 T HA 0.154 4.503 4.350 -0.001 0.000 0.252 395 T C 0.237 174.817 174.700 -0.201 0.000 1.053 395 T CA -0.172 61.877 62.100 -0.085 0.000 0.964 395 T CB 0.169 69.009 68.868 -0.046 0.000 1.005 395 T HN 0.305 nan 8.240 nan 0.000 0.532 396 N N 2.007 120.607 118.700 -0.166 0.000 2.558 396 N HA 0.487 5.227 4.740 -0.001 0.000 0.242 396 N C -1.174 174.205 175.510 -0.218 0.000 0.979 396 N CA -0.268 52.664 53.050 -0.197 0.000 0.931 396 N CB 1.808 40.224 38.487 -0.117 0.000 1.122 396 N HN 0.356 nan 8.380 nan 0.000 0.508 397 L N 0.917 121.956 121.223 -0.308 0.000 2.330 397 L HA 0.572 4.912 4.340 -0.001 0.000 0.271 397 L C 0.826 177.627 176.870 -0.116 0.000 1.013 397 L CA -0.814 53.863 54.840 -0.273 0.000 0.816 397 L CB 1.893 43.717 42.059 -0.391 0.000 1.287 397 L HN 0.368 nan 8.230 nan 0.000 0.435 398 T N -1.660 112.830 114.554 -0.105 0.000 2.918 398 T HA 0.693 5.043 4.350 -0.001 0.000 0.286 398 T C -0.845 173.853 174.700 -0.003 0.000 1.026 398 T CA -0.636 61.421 62.100 -0.072 0.000 1.031 398 T CB 1.663 70.466 68.868 -0.110 0.000 1.046 398 T HN 0.511 nan 8.240 nan 0.000 0.479 399 Y N -0.473 119.707 120.300 -0.199 0.000 2.581 399 Y HA 0.836 5.386 4.550 -0.001 0.000 0.345 399 Y C -0.726 175.049 175.900 -0.209 0.000 1.036 399 Y CA -1.553 56.433 58.100 -0.189 0.000 1.042 399 Y CB 1.846 40.132 38.460 -0.290 0.000 1.289 399 Y HN 0.984 nan 8.280 nan 0.000 0.471 400 R N 3.231 123.681 120.500 -0.083 0.000 2.548 400 R HA 0.558 4.897 4.340 -0.001 0.000 0.280 400 R C -2.065 174.133 176.300 -0.171 0.000 1.061 400 R CA -0.706 55.254 56.100 -0.234 0.000 0.915 400 R CB 1.512 31.707 30.300 -0.175 0.000 1.210 400 R HN 0.965 nan 8.270 nan 0.000 0.442 401 I N 5.840 126.244 120.570 -0.277 0.000 2.281 401 I HA 0.082 4.251 4.170 -0.001 0.000 0.293 401 I C 1.400 177.343 176.117 -0.289 0.000 1.085 401 I CA -0.419 60.663 61.300 -0.364 0.000 1.257 401 I CB 1.558 39.253 38.000 -0.508 0.000 1.430 401 I HN 0.519 nan 8.210 nan 0.000 0.489 402 V N 5.604 125.409 119.914 -0.181 0.000 2.307 402 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 402 V C 0.710 176.774 176.094 -0.050 0.000 1.045 402 V CA 1.607 63.863 62.300 -0.074 0.000 1.024 402 V CB -0.964 30.853 31.823 -0.009 0.000 0.651 402 V HN 0.982 nan 8.190 nan 0.000 0.449 403 N N -2.145 116.501 118.700 -0.090 0.000 2.774 403 N HA 0.405 5.144 4.740 -0.001 0.000 0.264 403 N C -1.486 173.908 175.510 -0.194 0.000 1.415 403 N CA -0.912 52.133 53.050 -0.008 0.000 0.815 403 N CB 1.142 39.695 38.487 0.110 0.000 1.514 403 N HN 0.081 nan 8.380 nan 0.000 0.523 404 Y N -1.591 118.624 120.300 -0.142 0.000 2.562 404 Y HA 0.600 5.150 4.550 -0.001 0.000 0.343 404 Y C 0.705 176.221 175.900 -0.640 0.000 1.025 404 Y CA -0.930 56.907 58.100 -0.438 0.000 1.082 404 Y CB 1.891 39.971 38.460 -0.633 0.000 1.264 404 Y HN 0.580 nan 8.280 nan 0.000 0.478 405 T N 3.731 117.735 114.554 -0.918 0.000 2.897 405 T HA 0.189 4.539 4.350 -0.001 0.000 0.294 405 T C -1.528 173.045 174.700 -0.212 0.000 1.004 405 T CA -1.954 59.748 62.100 -0.662 0.000 1.106 405 T CB 0.722 69.146 68.868 -0.741 0.000 0.949 405 T HN 0.504 nan 8.240 nan 0.000 0.520 406 P HA -0.011 nan 4.420 nan 0.000 0.222 406 P C 0.498 177.807 177.300 0.015 0.000 1.153 406 P CA 0.804 63.903 63.100 -0.003 0.000 0.798 406 P CB 0.092 31.802 31.700 0.016 0.000 0.796 407 D N -1.093 119.322 120.400 0.024 0.000 2.363 407 D HA 0.033 4.673 4.640 -0.001 0.000 0.226 407 D C 0.768 177.098 176.300 0.050 0.000 1.020 407 D CA 0.470 54.495 54.000 0.042 0.000 0.892 407 D CB -0.489 40.344 40.800 0.056 0.000 0.900 407 D HN 0.241 nan 8.370 nan 0.000 0.531 408 M N 0.267 119.889 119.600 0.037 0.000 2.446 408 M HA 0.244 4.723 4.480 -0.001 0.000 0.294 408 M C -0.454 175.881 176.300 0.059 0.000 1.158 408 M CA -0.857 54.472 55.300 0.048 0.000 0.899 408 M CB 2.792 35.422 32.600 0.051 0.000 1.687 408 M HN -0.093 nan 8.290 nan 0.000 0.455 409 S N -0.243 115.499 115.700 0.070 0.000 2.584 409 S HA 0.121 4.591 4.470 -0.001 0.000 0.270 409 S C 0.670 175.352 174.600 0.136 0.000 1.346 409 S CA -0.021 58.237 58.200 0.096 0.000 1.018 409 S CB 0.521 63.753 63.200 0.054 0.000 0.899 409 S HN 0.763 nan 8.310 nan 0.000 0.542 410 H N 1.811 120.795 119.070 -0.144 0.000 2.387 410 H HA -0.027 4.529 4.556 -0.001 0.000 0.299 410 H C 2.347 177.688 175.328 0.022 0.000 1.099 410 H CA 1.994 57.887 56.048 -0.258 0.000 1.315 410 H CB -0.710 28.713 29.762 -0.565 0.000 1.380 410 H HN 0.641 nan 8.280 nan 0.000 0.513 411 S N 0.308 116.094 115.700 0.143 0.000 2.368 411 S HA -0.171 4.299 4.470 -0.001 0.000 0.225 411 S C 1.959 176.638 174.600 0.132 0.000 1.030 411 S CA 1.497 59.775 58.200 0.130 0.000 0.999 411 S CB -0.108 63.139 63.200 0.079 0.000 0.844 411 S HN 0.744 nan 8.310 nan 0.000 0.459 412 E N 0.903 121.168 120.200 0.108 0.000 2.152 412 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 412 E C 1.873 178.532 176.600 0.099 0.000 0.983 412 E CA 0.966 57.417 56.400 0.085 0.000 0.818 412 E CB -0.418 29.319 29.700 0.061 0.000 0.758 412 E HN 0.313 nan 8.360 nan 0.000 0.467 413 V N 1.975 121.984 119.914 0.160 0.000 2.358 413 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 413 V C 2.135 178.418 176.094 0.314 0.000 1.047 413 V CA 2.175 64.600 62.300 0.208 0.000 1.035 413 V CB -0.521 31.505 31.823 0.337 0.000 0.658 413 V HN 0.240 nan 8.190 nan 0.000 0.452 414 E N 0.571 120.979 120.200 0.346 0.000 2.110 414 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 414 E C 2.250 179.011 176.600 0.268 0.000 0.988 414 E CA 1.436 58.045 56.400 0.350 0.000 0.804 414 E CB -0.169 29.721 29.700 0.318 0.000 0.745 414 E HN 0.730 nan 8.360 nan 0.000 0.458 415 K N 0.803 121.306 120.400 0.173 0.000 2.103 415 K HA 0.024 4.344 4.320 -0.001 0.000 0.204 415 K C 2.231 178.870 176.600 0.065 0.000 1.052 415 K CA 1.141 57.493 56.287 0.109 0.000 0.945 415 K CB -0.130 32.406 32.500 0.060 0.000 0.722 415 K HN 0.030 nan 8.250 nan 0.000 0.443 416 A N 1.434 124.261 122.820 0.012 0.000 1.865 416 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 416 A C 1.971 179.482 177.584 -0.121 0.000 1.191 416 A CA 1.350 53.327 52.037 -0.100 0.000 0.623 416 A CB -0.925 17.904 19.000 -0.284 0.000 0.826 416 A HN 0.370 nan 8.150 nan 0.000 0.444 417 F N -0.632 119.347 119.950 0.047 0.000 2.186 417 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 417 F C 2.490 178.387 175.800 0.163 0.000 1.090 417 F CA 1.533 59.550 58.000 0.028 0.000 1.307 417 F CB -0.184 38.845 39.000 0.048 0.000 1.019 417 F HN 0.147 nan 8.300 nan 0.000 0.489 418 R N 1.035 121.743 120.500 0.347 0.000 2.091 418 R HA -0.177 4.163 4.340 -0.001 0.000 0.238 418 R C 2.046 178.488 176.300 0.236 0.000 1.136 418 R CA 1.644 57.926 56.100 0.303 0.000 0.959 418 R CB -0.138 30.303 30.300 0.235 0.000 0.856 418 R HN 0.221 nan 8.270 nan 0.000 0.437 419 K N -0.282 120.215 120.400 0.162 0.000 2.097 419 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 419 K C 2.108 178.883 176.600 0.292 0.000 1.050 419 K CA 1.198 57.562 56.287 0.129 0.000 0.938 419 K CB -0.113 32.307 32.500 -0.134 0.000 0.718 419 K HN 0.193 nan 8.250 nan 0.000 0.442 420 A N 1.032 124.008 122.820 0.260 0.000 1.883 420 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 420 A C 1.939 179.480 177.584 -0.071 0.000 1.186 420 A CA 1.373 53.408 52.037 -0.003 0.000 0.624 420 A CB -0.727 18.117 19.000 -0.259 0.000 0.822 420 A HN 0.189 nan 8.150 nan 0.000 0.444 421 F N -0.041 119.880 119.950 -0.048 0.000 2.186 421 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 421 F C 2.247 178.092 175.800 0.074 0.000 1.090 421 F CA 1.765 59.653 58.000 -0.187 0.000 1.307 421 F CB -0.142 38.570 39.000 -0.481 0.000 1.019 421 F HN 0.195 nan 8.300 nan 0.000 0.489 422 K N 0.401 120.973 120.400 0.286 0.000 2.147 422 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 422 K C 1.996 178.705 176.600 0.182 0.000 1.049 422 K CA 1.124 57.559 56.287 0.247 0.000 0.936 422 K CB -0.236 32.375 32.500 0.186 0.000 0.722 422 K HN 0.100 nan 8.250 nan 0.000 0.446 423 V N 0.223 120.193 119.914 0.095 0.000 2.392 423 V HA -0.251 3.869 4.120 -0.001 0.000 0.249 423 V C 1.596 177.594 176.094 -0.160 0.000 1.059 423 V CA 2.019 64.277 62.300 -0.071 0.000 1.051 423 V CB -0.481 31.188 31.823 -0.256 0.000 0.658 423 V HN 0.478 nan 8.190 nan 0.000 0.455 424 W N -0.060 121.333 121.300 0.156 0.000 2.576 424 W HA -0.030 4.630 4.660 -0.001 0.000 0.275 424 W C 2.791 179.457 176.519 0.245 0.000 1.241 424 W CA 0.844 58.296 57.345 0.179 0.000 1.328 424 W CB -0.526 29.025 29.460 0.153 0.000 1.092 424 W HN 0.271 nan 8.180 nan 0.000 0.586 425 S N -0.413 115.610 115.700 0.538 0.000 2.428 425 S HA -0.163 4.306 4.470 -0.001 0.000 0.230 425 S C 1.278 176.010 174.600 0.220 0.000 1.014 425 S CA 1.375 59.806 58.200 0.385 0.000 0.957 425 S CB -0.480 62.972 63.200 0.419 0.000 0.784 425 S HN 0.080 nan 8.310 nan 0.000 0.499 426 D N 1.738 122.253 120.400 0.192 0.000 2.218 426 D HA -0.040 4.600 4.640 -0.001 0.000 0.204 426 D C 1.693 178.058 176.300 0.108 0.000 0.976 426 D CA 1.393 55.467 54.000 0.123 0.000 0.853 426 D CB -0.046 40.810 40.800 0.094 0.000 0.939 426 D HN 0.585 nan 8.370 nan 0.000 0.481 427 V N -2.371 117.626 119.914 0.137 0.000 3.214 427 V HA 0.356 4.476 4.120 -0.001 0.000 0.330 427 V C 0.304 176.491 176.094 0.155 0.000 1.403 427 V CA 0.078 62.455 62.300 0.128 0.000 1.143 427 V CB -0.061 31.832 31.823 0.117 0.000 1.098 427 V HN 0.053 nan 8.190 nan 0.000 0.463 428 T N -3.308 111.338 114.554 0.154 0.000 2.841 428 T HA 0.585 4.934 4.350 -0.001 0.000 0.296 428 T C -2.607 172.135 174.700 0.071 0.000 1.166 428 T CA -0.921 61.259 62.100 0.134 0.000 1.007 428 T CB 1.855 70.806 68.868 0.138 0.000 1.253 428 T HN 0.010 nan 8.240 nan 0.000 0.511 429 P HA 0.255 nan 4.420 nan 0.000 0.253 429 P C 0.165 177.422 177.300 -0.072 0.000 1.260 429 P CA -0.203 62.901 63.100 0.008 0.000 0.800 429 P CB 0.039 31.759 31.700 0.033 0.000 1.162 430 L N 0.863 122.000 121.223 -0.145 0.000 2.439 430 L HA 0.187 4.527 4.340 -0.001 0.000 0.269 430 L C 0.661 177.267 176.870 -0.441 0.000 1.179 430 L CA 0.182 54.803 54.840 -0.365 0.000 0.828 430 L CB 0.006 41.747 42.059 -0.529 0.000 1.106 430 L HN -0.044 nan 8.230 nan 0.000 0.467 431 N N 2.374 120.721 118.700 -0.588 0.000 2.258 431 N HA 0.507 5.246 4.740 -0.001 0.000 0.299 431 N C -1.306 173.811 175.510 -0.654 0.000 1.047 431 N CA -0.411 52.373 53.050 -0.443 0.000 0.814 431 N CB 2.193 40.558 38.487 -0.204 0.000 1.413 431 N HN 0.216 nan 8.380 nan 0.000 0.478 432 F N 0.247 120.179 119.950 -0.030 0.000 2.482 432 F HA 0.414 4.941 4.527 -0.001 0.000 0.331 432 F C 0.587 176.356 175.800 -0.051 0.000 1.115 432 F CA -0.458 57.493 58.000 -0.082 0.000 0.955 432 F CB 1.938 40.806 39.000 -0.220 0.000 1.136 432 F HN 0.086 nan 8.300 nan 0.000 0.452 433 T N 3.456 118.048 114.554 0.064 0.000 2.809 433 T HA 0.329 4.679 4.350 -0.001 0.000 0.284 433 T C -0.330 174.179 174.700 -0.318 0.000 0.992 433 T CA -0.759 61.301 62.100 -0.067 0.000 0.957 433 T CB 1.248 70.071 68.868 -0.075 0.000 0.942 433 T HN 0.440 nan 8.240 nan 0.000 0.439 434 R N 4.052 124.245 120.500 -0.511 0.000 2.298 434 R HA 0.460 4.799 4.340 -0.001 0.000 0.310 434 R C -0.080 175.930 176.300 -0.483 0.000 1.068 434 R CA -0.321 55.188 56.100 -0.984 0.000 0.957 434 R CB 0.202 29.909 30.300 -0.989 0.000 1.003 434 R HN 0.735 nan 8.270 nan 0.000 0.454 435 I N 0.970 121.261 120.570 -0.465 0.000 2.750 435 I HA 0.329 4.499 4.170 -0.001 0.000 0.308 435 I C -0.730 175.242 176.117 -0.242 0.000 1.016 435 I CA -0.903 60.292 61.300 -0.175 0.000 1.098 435 I CB 1.551 39.483 38.000 -0.114 0.000 1.279 435 I HN 0.567 nan 8.210 nan 0.000 0.454 436 Y N 0.539 120.781 120.300 -0.097 0.000 2.500 436 Y HA 0.373 4.923 4.550 -0.001 0.000 0.246 436 Y C -0.082 175.800 175.900 -0.031 0.000 1.146 436 Y CA -0.416 57.651 58.100 -0.054 0.000 1.230 436 Y CB 0.528 38.972 38.460 -0.026 0.000 1.214 436 Y HN 0.704 nan 8.280 nan 0.000 0.526 437 D N -1.355 119.099 120.400 0.090 0.000 2.661 437 D HA 0.522 5.161 4.640 -0.001 0.000 0.228 437 D C 0.149 176.457 176.300 0.013 0.000 1.210 437 D CA 0.483 54.513 54.000 0.050 0.000 0.826 437 D CB 1.677 42.508 40.800 0.052 0.000 1.542 437 D HN 0.233 nan 8.370 nan 0.000 0.447 438 G N 0.583 109.387 108.800 0.007 0.000 2.725 438 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.220 438 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.220 438 G C -0.649 174.243 174.900 -0.014 0.000 1.357 438 G CA -0.211 44.886 45.100 -0.004 0.000 0.866 438 G HN 0.645 nan 8.290 nan 0.000 0.548 439 T N 1.192 115.735 114.554 -0.018 0.000 2.767 439 T HA 0.725 5.075 4.350 -0.001 0.000 0.284 439 T C 0.737 175.423 174.700 -0.022 0.000 0.973 439 T CA 0.706 62.794 62.100 -0.020 0.000 0.996 439 T CB 1.347 70.201 68.868 -0.024 0.000 0.927 439 T HN 1.639 nan 8.240 nan 0.000 0.456 440 A N 2.322 125.128 122.820 -0.023 0.000 2.256 440 A HA 0.521 4.841 4.320 -0.001 0.000 0.318 440 A C 1.115 178.697 177.584 -0.003 0.000 1.103 440 A CA -0.664 51.354 52.037 -0.032 0.000 0.860 440 A CB 0.453 19.420 19.000 -0.054 0.000 1.182 440 A HN 0.787 nan 8.150 nan 0.000 0.501 441 D N -0.189 120.186 120.400 -0.042 0.000 2.117 441 D HA -0.057 4.583 4.640 -0.001 0.000 0.197 441 D C 0.194 176.524 176.300 0.051 0.000 0.987 441 D CA 1.683 55.642 54.000 -0.069 0.000 0.829 441 D CB 0.012 40.578 40.800 -0.390 0.000 0.961 441 D HN 0.462 nan 8.370 nan 0.000 0.460 442 I N 1.813 122.423 120.570 0.067 0.000 2.390 442 I HA 0.123 4.292 4.170 -0.001 0.000 0.283 442 I C -0.251 175.965 176.117 0.165 0.000 1.016 442 I CA -0.369 61.039 61.300 0.180 0.000 1.151 442 I CB 1.342 39.485 38.000 0.239 0.000 1.293 442 I HN -0.291 nan 8.210 nan 0.000 0.458 443 M N 7.260 126.959 119.600 0.164 0.000 2.113 443 M HA 0.475 4.955 4.480 -0.001 0.000 0.352 443 M C -0.409 175.976 176.300 0.141 0.000 1.170 443 M CA -0.263 55.112 55.300 0.125 0.000 1.053 443 M CB 1.279 33.959 32.600 0.134 0.000 1.601 443 M HN 0.392 nan 8.290 nan 0.000 0.459 444 I N 3.003 123.588 120.570 0.026 0.000 2.354 444 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 444 I C 0.155 176.212 176.117 -0.100 0.000 0.989 444 I CA -0.200 61.061 61.300 -0.065 0.000 1.188 444 I CB 1.611 39.370 38.000 -0.402 0.000 1.342 444 I HN 0.750 nan 8.210 nan 0.000 0.457 445 S N 4.892 120.578 115.700 -0.024 0.000 2.607 445 S HA 0.702 5.172 4.470 -0.001 0.000 0.273 445 S C -1.080 173.435 174.600 -0.142 0.000 1.148 445 S CA -0.837 57.342 58.200 -0.035 0.000 0.833 445 S CB 1.717 64.938 63.200 0.035 0.000 1.130 445 S HN 0.264 nan 8.310 nan 0.000 0.470 446 F N 0.315 120.273 119.950 0.014 0.000 2.469 446 F HA 0.840 5.367 4.527 -0.001 0.000 0.332 446 F C 0.921 176.733 175.800 0.020 0.000 1.103 446 F CA 0.067 58.082 58.000 0.024 0.000 0.979 446 F CB 2.415 41.406 39.000 -0.015 0.000 1.137 446 F HN 1.101 nan 8.300 nan 0.000 0.463 447 G N 0.260 109.158 108.800 0.163 0.000 2.692 447 G HA2 0.616 4.576 3.960 -0.001 0.000 0.291 447 G HA3 0.616 4.576 3.960 -0.001 0.000 0.291 447 G C -1.491 173.530 174.900 0.201 0.000 1.423 447 G CA -0.890 44.299 45.100 0.149 0.000 0.843 447 G HN 0.645 nan 8.290 nan 0.000 0.486 448 T N -1.236 113.478 114.554 0.266 0.000 2.908 448 T HA 0.657 5.006 4.350 -0.001 0.000 0.290 448 T C 0.506 175.436 174.700 0.382 0.000 1.034 448 T CA -0.446 61.827 62.100 0.289 0.000 1.010 448 T CB 2.253 71.228 68.868 0.179 0.000 1.068 448 T HN 0.790 nan 8.240 nan 0.000 0.481 449 K N 0.689 121.325 120.400 0.394 0.000 1.888 449 K HA -0.272 4.047 4.320 -0.001 0.000 0.114 449 K C 0.420 177.228 176.600 0.347 0.000 1.252 449 K CA 1.599 58.077 56.287 0.319 0.000 0.446 449 K CB -1.333 31.278 32.500 0.185 0.000 0.566 449 K HN 1.011 nan 8.250 nan 0.000 0.937 450 E N 3.278 123.581 120.200 0.171 0.000 2.265 450 E HA -0.031 4.319 4.350 -0.001 0.000 0.272 450 E C 0.530 177.180 176.600 0.083 0.000 1.067 450 E CA 0.064 56.481 56.400 0.030 0.000 0.900 450 E CB 0.134 29.814 29.700 -0.032 0.000 1.017 450 E HN 0.554 nan 8.360 nan 0.000 0.431 451 H N 3.280 122.347 119.070 -0.004 0.000 2.750 451 H HA 0.298 4.854 4.556 -0.001 0.000 0.252 451 H C 0.738 176.051 175.328 -0.025 0.000 1.176 451 H CA 0.145 56.202 56.048 0.014 0.000 0.987 451 H CB 0.787 30.592 29.762 0.072 0.000 1.810 451 H HN 0.745 nan 8.280 nan 0.000 0.630 452 G N 1.348 109.984 108.800 -0.272 0.000 2.255 452 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.196 452 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.196 452 G C -0.347 174.366 174.900 -0.312 0.000 0.998 452 G CA 0.135 45.113 45.100 -0.203 0.000 0.656 452 G HN 0.689 nan 8.290 nan 0.000 0.490 453 D N -0.987 119.145 120.400 -0.448 0.000 2.758 453 D HA 0.666 5.305 4.640 -0.001 0.000 0.279 453 D C 0.253 176.230 176.300 -0.539 0.000 1.111 453 D CA -1.268 52.504 54.000 -0.379 0.000 1.109 453 D CB -0.149 40.603 40.800 -0.081 0.000 1.428 453 D HN -0.097 nan 8.370 nan 0.000 0.586 454 F N -1.375 118.321 119.950 -0.425 0.000 2.664 454 F HA 0.263 4.790 4.527 -0.001 0.000 0.301 454 F C -0.238 175.080 175.800 -0.802 0.000 1.126 454 F CA -0.241 57.410 58.000 -0.581 0.000 1.373 454 F CB -0.143 38.472 39.000 -0.641 0.000 1.042 454 F HN 0.156 nan 8.300 nan 0.000 0.535 455 Y N 1.275 121.459 120.300 -0.193 0.000 2.658 455 Y HA 0.312 4.861 4.550 -0.001 0.000 0.362 455 Y C -2.353 173.393 175.900 -0.257 0.000 1.017 455 Y CA -3.780 54.154 58.100 -0.278 0.000 1.134 455 Y CB -0.245 37.863 38.460 -0.586 0.000 1.144 455 Y HN -0.115 nan 8.280 nan 0.000 0.655 456 P HA -0.010 nan 4.420 nan 0.000 0.269 456 P C -0.210 177.146 177.300 0.093 0.000 1.209 456 P CA 0.225 63.309 63.100 -0.027 0.000 0.776 456 P CB 1.044 32.726 31.700 -0.031 0.000 0.876 457 F N 1.586 121.750 119.950 0.356 0.000 2.368 457 F HA 0.138 4.665 4.527 -0.001 0.000 0.308 457 F C 1.659 177.546 175.800 0.145 0.000 1.198 457 F CA 0.245 58.384 58.000 0.232 0.000 1.130 457 F CB 0.110 39.209 39.000 0.165 0.000 1.300 457 F HN 0.332 nan 8.300 nan 0.000 0.537 458 D N -1.057 119.547 120.400 0.339 0.000 2.571 458 D HA 0.349 4.989 4.640 -0.001 0.000 0.239 458 D C 0.652 177.027 176.300 0.124 0.000 1.267 458 D CA 0.267 54.378 54.000 0.185 0.000 0.823 458 D CB -0.022 40.864 40.800 0.144 0.000 1.056 458 D HN 0.764 nan 8.370 nan 0.000 0.494 459 G N 1.195 110.070 108.800 0.124 0.000 2.741 459 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.222 459 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.222 459 G C -2.587 172.322 174.900 0.014 0.000 1.364 459 G CA -0.855 44.283 45.100 0.063 0.000 0.866 459 G HN 0.225 nan 8.290 nan 0.000 0.555 460 P HA 0.281 nan 4.420 nan 0.000 0.261 460 P C 0.680 177.973 177.300 -0.012 0.000 1.165 460 P CA 1.637 64.723 63.100 -0.024 0.000 0.759 460 P CB 0.314 32.007 31.700 -0.011 0.000 0.772 461 S N 1.185 116.874 115.700 -0.019 0.000 3.697 461 S HA 0.005 4.475 4.470 -0.001 0.000 0.638 461 S C 0.985 175.555 174.600 -0.051 0.000 2.176 461 S CA 0.970 59.173 58.200 0.005 0.000 2.349 461 S CB -1.690 61.543 63.200 0.056 0.000 0.329 461 S HN 1.154 nan 8.310 nan 0.000 1.794 462 G N 0.523 109.309 108.800 -0.023 0.000 2.565 462 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.295 462 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.295 462 G C -0.140 174.735 174.900 -0.041 0.000 1.165 462 G CA 0.214 45.310 45.100 -0.007 0.000 0.977 462 G HN 1.439 nan 8.290 nan 0.000 0.546 463 L N 1.823 123.067 121.223 0.036 0.000 2.462 463 L HA 0.297 4.636 4.340 -0.001 0.000 0.272 463 L C 1.753 178.618 176.870 -0.008 0.000 1.166 463 L CA -0.250 54.647 54.840 0.094 0.000 0.880 463 L CB 0.489 42.720 42.059 0.286 0.000 1.142 463 L HN 0.490 nan 8.230 nan 0.000 0.473 464 L N 3.267 124.442 121.223 -0.079 0.000 2.286 464 L HA 0.434 4.774 4.340 -0.001 0.000 0.203 464 L C 0.764 177.608 176.870 -0.043 0.000 1.068 464 L CA 0.406 55.138 54.840 -0.180 0.000 0.811 464 L CB 0.036 41.917 42.059 -0.297 0.000 0.989 464 L HN 0.800 nan 8.230 nan 0.000 0.467 465 A N -1.002 121.820 122.820 0.002 0.000 2.544 465 A HA 0.594 4.914 4.320 -0.001 0.000 0.291 465 A C -1.615 175.884 177.584 -0.141 0.000 1.055 465 A CA -0.636 51.292 52.037 -0.181 0.000 0.651 465 A CB 0.949 19.579 19.000 -0.615 0.000 1.296 465 A HN 0.318 nan 8.150 nan 0.000 0.431 466 H N -0.950 118.011 119.070 -0.181 0.000 3.016 466 H HA 0.884 5.440 4.556 -0.001 0.000 0.362 466 H C -0.676 174.304 175.328 -0.581 0.000 1.233 466 H CA -0.518 55.319 56.048 -0.352 0.000 1.124 466 H CB 1.583 31.078 29.762 -0.444 0.000 1.850 466 H HN 1.659 nan 8.280 nan 0.000 0.549 467 A N 1.399 123.919 122.820 -0.500 0.000 2.556 467 A HA 0.648 4.968 4.320 -0.001 0.000 0.294 467 A C -1.849 175.281 177.584 -0.758 0.000 1.091 467 A CA -0.808 50.889 52.037 -0.567 0.000 0.704 467 A CB 1.574 20.459 19.000 -0.192 0.000 1.300 467 A HN 0.437 nan 8.150 nan 0.000 0.406 468 F N 1.479 121.342 119.950 -0.145 0.000 2.450 468 F HA 0.556 5.083 4.527 -0.001 0.000 0.332 468 F C -1.794 173.880 175.800 -0.211 0.000 1.093 468 F CA -2.131 55.743 58.000 -0.210 0.000 1.003 468 F CB 1.654 40.572 39.000 -0.137 0.000 1.151 468 F HN 0.333 nan 8.300 nan 0.000 0.474 469 P HA 0.088 nan 4.420 nan 0.000 0.271 469 P C -2.703 174.427 177.300 -0.283 0.000 1.233 469 P CA -1.426 61.462 63.100 -0.353 0.000 0.789 469 P CB -0.145 31.016 31.700 -0.898 0.000 0.951 470 P HA 0.163 nan 4.420 nan 0.000 0.258 470 P C 0.273 177.138 177.300 -0.725 0.000 1.172 470 P CA 1.231 63.698 63.100 -1.055 0.000 0.762 470 P CB -0.347 30.599 31.700 -1.258 0.000 0.764 471 G N 3.735 112.138 108.800 -0.663 0.000 2.441 471 G HA2 0.457 4.416 3.960 -0.001 0.000 0.294 471 G HA3 0.457 4.416 3.960 -0.001 0.000 0.294 471 G C -3.306 171.552 174.900 -0.069 0.000 1.393 471 G CA -0.826 44.107 45.100 -0.279 0.000 0.796 471 G HN 0.251 nan 8.290 nan 0.000 0.494 472 P HA 0.194 nan 4.420 nan 0.000 0.276 472 P C 0.746 178.072 177.300 0.044 0.000 1.261 472 P CA 0.116 63.253 63.100 0.061 0.000 0.800 472 P CB 1.412 33.130 31.700 0.030 0.000 1.066 473 N N -0.421 118.292 118.700 0.022 0.000 1.518 473 N HA -0.345 4.394 4.740 -0.001 0.000 0.146 473 N C 1.255 176.721 175.510 -0.073 0.000 0.621 473 N CA 1.676 54.679 53.050 -0.079 0.000 1.108 473 N CB -1.475 36.941 38.487 -0.117 0.000 1.310 473 N HN 0.455 nan 8.380 nan 0.000 0.457 474 Y N 1.192 121.471 120.300 -0.035 0.000 2.497 474 Y HA 0.095 4.645 4.550 -0.001 0.000 0.292 474 Y C 1.680 177.556 175.900 -0.040 0.000 1.137 474 Y CA 0.458 58.500 58.100 -0.097 0.000 1.285 474 Y CB -0.278 37.979 38.460 -0.338 0.000 0.991 474 Y HN 0.362 nan 8.280 nan 0.000 0.556 475 G N -0.456 108.423 108.800 0.132 0.000 2.432 475 G HA2 0.330 4.290 3.960 -0.001 0.000 0.239 475 G HA3 0.330 4.290 3.960 -0.001 0.000 0.239 475 G C 1.087 176.175 174.900 0.313 0.000 1.291 475 G CA 0.290 45.467 45.100 0.127 0.000 0.863 475 G HN 0.552 nan 8.290 nan 0.000 0.560 476 G N 1.945 110.945 108.800 0.334 0.000 2.253 476 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.251 476 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.251 476 G C 0.294 175.415 174.900 0.369 0.000 0.998 476 G CA 0.444 45.854 45.100 0.517 0.000 0.621 476 G HN 0.806 nan 8.290 nan 0.000 0.524 477 D N 1.245 121.872 120.400 0.378 0.000 2.399 477 D HA 0.589 5.228 4.640 -0.001 0.000 0.241 477 D C 0.530 176.924 176.300 0.157 0.000 1.133 477 D CA 1.160 55.358 54.000 0.331 0.000 0.890 477 D CB 1.312 42.389 40.800 0.461 0.000 1.201 477 D HN 0.929 nan 8.370 nan 0.000 0.432 478 A N 2.252 125.133 122.820 0.103 0.000 2.356 478 A HA 0.529 4.848 4.320 -0.001 0.000 0.310 478 A C -1.050 176.551 177.584 0.029 0.000 1.075 478 A CA -0.654 51.327 52.037 -0.094 0.000 0.746 478 A CB 0.842 19.834 19.000 -0.014 0.000 1.221 478 A HN 0.684 nan 8.150 nan 0.000 0.443 479 H N 0.576 119.439 119.070 -0.346 0.000 2.495 479 H HA 0.608 5.163 4.556 -0.001 0.000 0.348 479 H C -1.592 173.366 175.328 -0.616 0.000 1.113 479 H CA -0.492 55.389 56.048 -0.278 0.000 1.195 479 H CB 1.882 31.562 29.762 -0.136 0.000 1.521 479 H HN 0.564 nan 8.280 nan 0.000 0.509 480 F N 0.774 120.544 119.950 -0.301 0.000 2.520 480 F HA 0.099 4.626 4.527 -0.001 0.000 0.322 480 F C 0.257 175.730 175.800 -0.545 0.000 1.103 480 F CA -1.039 56.670 58.000 -0.486 0.000 0.926 480 F CB 1.412 39.831 39.000 -0.967 0.000 1.154 480 F HN 0.504 nan 8.300 nan 0.000 0.453 481 D N 2.133 122.103 120.400 -0.717 0.000 2.363 481 D HA -0.036 4.603 4.640 -0.001 0.000 0.263 481 D C 0.634 176.979 176.300 0.075 0.000 1.258 481 D CA 0.489 53.907 54.000 -0.969 0.000 0.907 481 D CB 0.728 40.945 40.800 -0.972 0.000 1.107 481 D HN 0.577 nan 8.370 nan 0.000 0.495 482 D N 2.231 122.706 120.400 0.125 0.000 2.371 482 D HA -0.086 4.553 4.640 -0.001 0.000 0.221 482 D C 0.646 177.043 176.300 0.162 0.000 0.986 482 D CA 0.440 54.621 54.000 0.302 0.000 0.899 482 D CB 0.346 41.284 40.800 0.230 0.000 0.902 482 D HN 0.333 nan 8.370 nan 0.000 0.530 483 D N 0.105 120.536 120.400 0.052 0.000 2.355 483 D HA -0.018 4.622 4.640 -0.001 0.000 0.218 483 D C 0.318 176.576 176.300 -0.071 0.000 1.004 483 D CA 0.408 54.412 54.000 0.007 0.000 0.880 483 D CB 0.229 41.035 40.800 0.009 0.000 0.911 483 D HN 0.273 nan 8.370 nan 0.000 0.528 484 E N 0.113 120.215 120.200 -0.163 0.000 2.349 484 E HA 0.193 4.542 4.350 -0.001 0.000 0.262 484 E C -0.020 176.318 176.600 -0.437 0.000 1.088 484 E CA 0.000 56.137 56.400 -0.439 0.000 0.899 484 E CB 0.776 29.840 29.700 -1.059 0.000 1.044 484 E HN -0.198 nan 8.360 nan 0.000 0.420 485 T N 2.205 116.534 114.554 -0.375 0.000 3.016 485 T HA 0.219 4.569 4.350 -0.001 0.000 0.335 485 T C -0.450 174.106 174.700 -0.241 0.000 1.176 485 T CA -0.446 61.528 62.100 -0.211 0.000 0.987 485 T CB -0.346 68.445 68.868 -0.127 0.000 1.073 485 T HN 0.186 nan 8.240 nan 0.000 0.547 486 W N 2.788 124.117 121.300 0.049 0.000 2.261 486 W HA 0.473 5.133 4.660 -0.001 0.000 0.323 486 W C 1.018 177.549 176.519 0.020 0.000 1.243 486 W CA -0.526 56.849 57.345 0.050 0.000 1.210 486 W CB 0.707 30.193 29.460 0.044 0.000 1.149 486 W HN 0.510 nan 8.180 nan 0.000 0.562 487 T N -2.331 112.379 114.554 0.261 0.000 2.841 487 T HA 0.358 4.708 4.350 -0.001 0.000 0.296 487 T C 0.515 175.296 174.700 0.134 0.000 1.166 487 T CA -0.411 61.781 62.100 0.152 0.000 1.007 487 T CB 1.381 70.310 68.868 0.101 0.000 1.253 487 T HN 0.377 nan 8.240 nan 0.000 0.511 488 S N -0.312 115.445 115.700 0.096 0.000 2.517 488 S HA 0.234 4.704 4.470 -0.001 0.000 0.214 488 S C 1.177 175.841 174.600 0.105 0.000 0.991 488 S CA 0.300 58.543 58.200 0.073 0.000 0.906 488 S CB -0.553 62.676 63.200 0.049 0.000 0.789 488 S HN 1.050 nan 8.310 nan 0.000 0.513 489 S N 2.189 117.967 115.700 0.130 0.000 2.496 489 S HA 0.521 4.990 4.470 -0.001 0.000 0.260 489 S C 0.900 175.671 174.600 0.286 0.000 1.122 489 S CA 0.132 58.439 58.200 0.178 0.000 1.019 489 S CB 0.421 63.688 63.200 0.112 0.000 1.226 489 S HN 0.537 nan 8.310 nan 0.000 0.502 490 S N -0.486 115.364 115.700 0.250 0.000 2.629 490 S HA 0.208 4.677 4.470 -0.001 0.000 0.236 490 S C 1.300 175.990 174.600 0.149 0.000 1.010 490 S CA -0.273 58.110 58.200 0.304 0.000 0.981 490 S CB -0.405 62.918 63.200 0.205 0.000 0.919 490 S HN 0.783 nan 8.310 nan 0.000 0.514 491 K N 1.546 121.996 120.400 0.084 0.000 2.002 491 K HA 0.127 4.446 4.320 -0.001 0.000 0.209 491 K C 1.423 177.994 176.600 -0.048 0.000 1.048 491 K CA 1.435 57.731 56.287 0.016 0.000 0.930 491 K CB -0.701 31.804 32.500 0.008 0.000 0.714 491 K HN 0.327 nan 8.250 nan 0.000 0.438 492 G N -0.014 108.749 108.800 -0.062 0.000 3.194 492 G HA2 0.315 4.275 3.960 -0.001 0.000 0.160 492 G HA3 0.315 4.275 3.960 -0.001 0.000 0.160 492 G C -1.150 173.591 174.900 -0.265 0.000 1.267 492 G CA -0.780 44.186 45.100 -0.224 0.000 0.962 492 G HN 0.157 nan 8.290 nan 0.000 0.612 493 Y N 1.390 121.560 120.300 -0.217 0.000 2.404 493 Y HA 0.279 4.828 4.550 -0.001 0.000 0.344 493 Y C 0.895 176.829 175.900 0.057 0.000 0.995 493 Y CA -0.861 57.063 58.100 -0.293 0.000 1.201 493 Y CB 0.651 38.664 38.460 -0.744 0.000 1.151 493 Y HN 0.298 nan 8.280 nan 0.000 0.517 494 N N 4.004 122.903 118.700 0.331 0.000 2.431 494 N HA -0.061 4.679 4.740 -0.001 0.000 0.265 494 N C 0.886 176.536 175.510 0.234 0.000 1.184 494 N CA -0.032 53.111 53.050 0.155 0.000 0.943 494 N CB 0.755 39.033 38.487 -0.348 0.000 1.080 494 N HN 0.788 nan 8.380 nan 0.000 0.477 495 L N 6.705 128.060 121.223 0.220 0.000 2.046 495 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 495 L C 1.886 178.601 176.870 -0.258 0.000 1.077 495 L CA 1.625 56.452 54.840 -0.023 0.000 0.747 495 L CB -0.980 40.958 42.059 -0.201 0.000 0.896 495 L HN 0.670 nan 8.230 nan 0.000 0.432 496 F N -0.184 119.563 119.950 -0.338 0.000 2.095 496 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 496 F C 2.214 177.797 175.800 -0.361 0.000 1.104 496 F CA 2.022 59.784 58.000 -0.397 0.000 1.232 496 F CB -0.583 38.213 39.000 -0.339 0.000 0.987 496 F HN 0.150 nan 8.300 nan 0.000 0.475 497 I N -0.052 120.076 120.570 -0.737 0.000 2.315 497 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 497 I C 2.133 178.035 176.117 -0.357 0.000 1.117 497 I CA 1.181 62.010 61.300 -0.785 0.000 1.404 497 I CB -0.548 37.157 38.000 -0.492 0.000 1.071 497 I HN 0.094 nan 8.210 nan 0.000 0.419 498 V N 0.723 120.588 119.914 -0.081 0.000 2.358 498 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 498 V C 2.671 178.829 176.094 0.107 0.000 1.047 498 V CA 1.606 63.982 62.300 0.127 0.000 1.035 498 V CB -1.353 30.677 31.823 0.344 0.000 0.658 498 V HN 0.517 nan 8.190 nan 0.000 0.452 499 A N 0.140 122.926 122.820 -0.056 0.000 1.933 499 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 499 A C 2.429 179.942 177.584 -0.118 0.000 1.175 499 A CA 2.047 54.065 52.037 -0.032 0.000 0.628 499 A CB -0.746 17.942 19.000 -0.520 0.000 0.814 499 A HN 0.558 nan 8.150 nan 0.000 0.444 500 A N -0.879 121.741 122.820 -0.333 0.000 1.902 500 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 500 A C 2.013 179.672 177.584 0.125 0.000 1.181 500 A CA 2.123 54.023 52.037 -0.229 0.000 0.623 500 A CB -0.888 17.683 19.000 -0.715 0.000 0.818 500 A HN 0.800 nan 8.150 nan 0.000 0.443 501 H N -0.363 118.682 119.070 -0.041 0.000 2.293 501 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 501 H C 2.005 177.300 175.328 -0.055 0.000 1.082 501 H CA 1.879 57.939 56.048 0.019 0.000 1.308 501 H CB 0.051 29.822 29.762 0.015 0.000 1.375 501 H HN 0.356 nan 8.280 nan 0.000 0.495 502 E N 0.684 120.936 120.200 0.088 0.000 2.085 502 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 502 E C 2.551 179.102 176.600 -0.081 0.000 0.994 502 E CA 1.042 57.455 56.400 0.022 0.000 0.801 502 E CB -0.403 29.271 29.700 -0.044 0.000 0.743 502 E HN 0.560 nan 8.360 nan 0.000 0.453 503 L N 0.145 121.297 121.223 -0.117 0.000 2.191 503 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 503 L C 2.424 178.991 176.870 -0.505 0.000 1.103 503 L CA 1.073 55.742 54.840 -0.286 0.000 0.769 503 L CB -0.743 41.062 42.059 -0.423 0.000 0.908 503 L HN 0.186 nan 8.230 nan 0.000 0.438 504 G N -0.973 107.508 108.800 -0.532 0.000 2.418 504 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 504 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 504 G C 1.357 175.995 174.900 -0.438 0.000 1.158 504 G CA 0.502 45.093 45.100 -0.849 0.000 0.771 504 G HN 0.352 nan 8.290 nan 0.000 0.545 505 H N 0.868 119.803 119.070 -0.225 0.000 2.353 505 H HA 0.002 4.558 4.556 -0.001 0.000 0.300 505 H C 3.010 178.356 175.328 0.029 0.000 1.090 505 H CA 1.379 57.409 56.048 -0.031 0.000 1.327 505 H CB -0.522 29.207 29.762 -0.055 0.000 1.383 505 H HN 0.275 nan 8.280 nan 0.000 0.508 506 S N 0.481 116.241 115.700 0.100 0.000 2.419 506 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 506 S C 2.175 176.966 174.600 0.318 0.000 1.019 506 S CA 0.643 58.952 58.200 0.180 0.000 0.982 506 S CB -0.104 63.187 63.200 0.151 0.000 0.789 506 S HN 0.293 nan 8.310 nan 0.000 0.490 507 L N -0.211 121.102 121.223 0.150 0.000 2.567 507 L HA 0.270 4.610 4.340 -0.001 0.000 0.225 507 L C 1.668 178.704 176.870 0.276 0.000 1.119 507 L CA 0.498 55.503 54.840 0.276 0.000 0.871 507 L CB 0.012 42.054 42.059 -0.028 0.000 1.036 507 L HN 0.508 nan 8.230 nan 0.000 0.459 508 G N 0.007 108.930 108.800 0.205 0.000 2.227 508 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.168 508 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.168 508 G C -0.020 174.981 174.900 0.168 0.000 1.006 508 G CA -0.656 44.601 45.100 0.262 0.000 0.684 508 G HN 0.089 nan 8.290 nan 0.000 0.489 509 L N 1.538 122.777 121.223 0.027 0.000 2.292 509 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 509 L C 0.373 177.048 176.870 -0.326 0.000 1.065 509 L CA -0.808 53.942 54.840 -0.150 0.000 0.806 509 L CB 1.280 43.256 42.059 -0.138 0.000 1.175 509 L HN 0.132 nan 8.230 nan 0.000 0.431 510 D N 0.646 120.673 120.400 -0.621 0.000 2.511 510 D HA 0.182 4.821 4.640 -0.001 0.000 0.276 510 D C -0.218 175.966 176.300 -0.194 0.000 1.220 510 D CA -0.399 53.170 54.000 -0.718 0.000 1.077 510 D CB 0.596 40.849 40.800 -0.913 0.000 1.126 510 D HN 0.384 nan 8.370 nan 0.000 0.583 511 H N -0.635 118.438 119.070 0.004 0.000 2.732 511 H HA 0.250 4.806 4.556 -0.001 0.000 0.351 511 H C 0.095 175.449 175.328 0.043 0.000 1.090 511 H CA -0.161 55.928 56.048 0.068 0.000 1.431 511 H CB 0.881 30.685 29.762 0.070 0.000 1.447 511 H HN 0.023 nan 8.280 nan 0.000 0.582 512 S N 0.907 116.770 115.700 0.272 0.000 2.654 512 S HA 0.147 4.617 4.470 -0.001 0.000 0.283 512 S C 0.826 175.601 174.600 0.292 0.000 1.180 512 S CA -0.857 57.486 58.200 0.237 0.000 1.021 512 S CB 0.906 64.268 63.200 0.269 0.000 1.018 512 S HN 0.698 nan 8.310 nan 0.000 0.532 513 K N 0.765 121.301 120.400 0.227 0.000 2.367 513 K HA 0.128 4.447 4.320 -0.001 0.000 0.194 513 K C -0.252 176.514 176.600 0.278 0.000 1.027 513 K CA -0.048 56.397 56.287 0.263 0.000 1.075 513 K CB 0.157 32.728 32.500 0.118 0.000 0.845 513 K HN 0.512 nan 8.250 nan 0.000 0.529 514 D N 1.863 122.379 120.400 0.192 0.000 2.336 514 D HA 0.058 4.697 4.640 -0.001 0.000 0.249 514 D C -1.995 174.154 176.300 -0.252 0.000 1.213 514 D CA -2.228 51.777 54.000 0.010 0.000 0.870 514 D CB 1.544 42.366 40.800 0.036 0.000 1.076 514 D HN -0.131 nan 8.370 nan 0.000 0.483 515 P HA -0.050 nan 4.420 nan 0.000 0.220 515 P C 1.018 177.889 177.300 -0.714 0.000 1.144 515 P CA 0.836 63.099 63.100 -1.395 0.000 0.800 515 P CB 0.314 31.546 31.700 -0.781 0.000 0.772 516 G N -1.618 106.985 108.800 -0.329 0.000 3.088 516 G HA2 0.319 4.278 3.960 -0.001 0.000 0.217 516 G HA3 0.319 4.278 3.960 -0.001 0.000 0.217 516 G C 0.441 175.312 174.900 -0.048 0.000 1.159 516 G CA 0.183 45.190 45.100 -0.156 0.000 0.760 516 G HN 0.375 nan 8.290 nan 0.000 0.550 517 A N 0.020 122.841 122.820 0.002 0.000 2.322 517 A HA 0.552 4.872 4.320 -0.001 0.000 0.269 517 A C 1.245 178.954 177.584 0.208 0.000 1.094 517 A CA -0.548 51.562 52.037 0.122 0.000 0.807 517 A CB 0.834 19.943 19.000 0.181 0.000 1.047 517 A HN 0.326 nan 8.150 nan 0.000 0.487 518 L N 1.577 122.933 121.223 0.221 0.000 2.201 518 L HA -0.034 4.305 4.340 -0.001 0.000 0.212 518 L C 1.570 178.680 176.870 0.400 0.000 1.105 518 L CA 1.788 56.799 54.840 0.285 0.000 0.775 518 L CB -0.358 41.862 42.059 0.267 0.000 0.913 518 L HN 0.640 nan 8.230 nan 0.000 0.440 519 M N -0.840 118.963 119.600 0.339 0.000 2.628 519 M HA 0.085 4.564 4.480 -0.001 0.000 0.232 519 M C 0.083 176.651 176.300 0.447 0.000 1.128 519 M CA -0.318 55.171 55.300 0.315 0.000 1.040 519 M CB -1.372 31.319 32.600 0.152 0.000 1.608 519 M HN 0.101 nan 8.290 nan 0.000 0.507 520 F N 4.257 124.333 119.950 0.211 0.000 2.484 520 F HA 0.203 4.730 4.527 -0.001 0.000 0.360 520 F C -1.243 174.553 175.800 -0.006 0.000 1.101 520 F CA -2.079 55.977 58.000 0.092 0.000 1.251 520 F CB 0.693 39.725 39.000 0.053 0.000 1.132 520 F HN 0.032 nan 8.300 nan 0.000 0.570 521 P HA 0.004 nan 4.420 nan 0.000 0.269 521 P C -0.410 176.639 177.300 -0.419 0.000 1.376 521 P CA 1.063 63.735 63.100 -0.713 0.000 0.775 521 P CB -0.307 30.849 31.700 -0.907 0.000 1.345 522 I N -0.276 120.173 120.570 -0.202 0.000 2.498 522 I HA 0.238 4.408 4.170 -0.001 0.000 0.290 522 I C -0.249 175.931 176.117 0.104 0.000 1.032 522 I CA -1.493 59.810 61.300 0.005 0.000 1.073 522 I CB 1.999 40.079 38.000 0.134 0.000 1.251 522 I HN -0.192 nan 8.210 nan 0.000 0.426 523 Y N 6.054 126.362 120.300 0.014 0.000 2.436 523 Y HA 0.336 4.886 4.550 -0.001 0.000 0.336 523 Y C 0.135 176.111 175.900 0.126 0.000 1.049 523 Y CA 0.008 58.149 58.100 0.069 0.000 1.294 523 Y CB 0.642 39.168 38.460 0.110 0.000 1.179 523 Y HN 0.570 nan 8.280 nan 0.000 0.520 524 T N 4.001 118.281 114.554 -0.457 0.000 3.566 524 T HA 0.205 4.554 4.350 -0.001 0.000 0.330 524 T C -1.494 173.017 174.700 -0.315 0.000 0.877 524 T CA -0.637 61.289 62.100 -0.289 0.000 1.030 524 T CB -0.489 68.344 68.868 -0.059 0.000 1.033 524 T HN 0.686 nan 8.240 nan 0.000 0.463 525 Y N 3.748 123.738 120.300 -0.516 0.000 2.331 525 Y HA 0.557 5.106 4.550 -0.001 0.000 0.338 525 Y C 0.733 176.587 175.900 -0.076 0.000 0.992 525 Y CA -0.624 57.318 58.100 -0.263 0.000 1.121 525 Y CB 1.384 39.735 38.460 -0.182 0.000 1.184 525 Y HN 0.946 nan 8.280 nan 0.000 0.469 532 M N 6.809 125.901 119.600 -0.846 0.000 2.326 532 M HA 0.418 4.898 4.480 -0.001 0.000 0.306 532 M C -1.352 174.369 176.300 -0.965 0.000 1.054 532 M CA -1.140 53.768 55.300 -0.652 0.000 0.922 532 M CB 1.980 34.389 32.600 -0.318 0.000 1.632 532 M HN 0.574 nan 8.290 nan 0.000 0.436 533 L N 5.877 126.712 121.223 -0.646 0.000 2.534 533 L HA 0.264 4.604 4.340 -0.001 0.000 0.271 533 L C -2.162 174.547 176.870 -0.268 0.000 1.178 533 L CA -0.825 53.752 54.840 -0.438 0.000 0.907 533 L CB -0.068 41.827 42.059 -0.273 0.000 1.164 533 L HN 0.378 nan 8.230 nan 0.000 0.482 534 P HA -0.004 nan 4.420 nan 0.000 0.268 534 P C 0.116 177.393 177.300 -0.038 0.000 1.208 534 P CA -0.031 63.011 63.100 -0.096 0.000 0.777 534 P CB 0.569 32.247 31.700 -0.037 0.000 0.875 535 D N 1.100 121.489 120.400 -0.019 0.000 2.123 535 D HA -0.225 4.415 4.640 -0.001 0.000 0.196 535 D C 1.403 177.740 176.300 0.063 0.000 0.992 535 D CA 1.675 55.684 54.000 0.016 0.000 0.833 535 D CB -0.439 40.371 40.800 0.017 0.000 0.954 535 D HN 0.461 nan 8.370 nan 0.000 0.455 536 D N -0.371 120.080 120.400 0.084 0.000 2.123 536 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 536 D C 1.483 177.886 176.300 0.172 0.000 0.992 536 D CA 1.463 55.559 54.000 0.160 0.000 0.833 536 D CB -0.075 40.817 40.800 0.154 0.000 0.954 536 D HN 0.216 nan 8.370 nan 0.000 0.455 537 D N -0.396 120.088 120.400 0.141 0.000 2.117 537 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 537 D C 2.322 178.722 176.300 0.168 0.000 0.982 537 D CA 0.640 54.753 54.000 0.188 0.000 0.828 537 D CB -0.139 40.768 40.800 0.178 0.000 0.967 537 D HN 0.197 nan 8.370 nan 0.000 0.464 538 V N 1.638 121.609 119.914 0.095 0.000 2.295 538 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 538 V C 2.608 178.737 176.094 0.059 0.000 1.049 538 V CA 1.447 63.800 62.300 0.089 0.000 1.024 538 V CB -0.418 31.433 31.823 0.046 0.000 0.648 538 V HN 0.133 nan 8.190 nan 0.000 0.447 539 Q N 0.241 120.056 119.800 0.025 0.000 2.061 539 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 539 Q C 2.413 178.195 176.000 -0.364 0.000 0.984 539 Q CA 2.076 57.861 55.803 -0.032 0.000 0.846 539 Q CB -0.967 27.841 28.738 0.116 0.000 0.902 539 Q HN 0.686 nan 8.270 nan 0.000 0.421 540 G N 0.747 109.156 108.800 -0.652 0.000 2.421 540 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 540 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 540 G C 1.483 176.217 174.900 -0.277 0.000 1.171 540 G CA 0.660 45.111 45.100 -1.081 0.000 0.775 540 G HN 0.325 nan 8.290 nan 0.000 0.543 541 I N 0.441 121.022 120.570 0.019 0.000 2.439 541 I HA -0.039 4.131 4.170 -0.001 0.000 0.251 541 I C 2.726 178.983 176.117 0.234 0.000 1.139 541 I CA 1.114 62.542 61.300 0.213 0.000 1.438 541 I CB -0.115 38.124 38.000 0.399 0.000 1.085 541 I HN 0.213 nan 8.210 nan 0.000 0.427 542 Q N -1.165 118.724 119.800 0.149 0.000 2.311 542 Q HA -0.155 4.184 4.340 -0.001 0.000 0.203 542 Q C 2.056 178.108 176.000 0.087 0.000 0.954 542 Q CA 1.125 57.009 55.803 0.135 0.000 0.885 542 Q CB -0.166 28.637 28.738 0.108 0.000 0.963 542 Q HN 0.584 nan 8.270 nan 0.000 0.471 543 F N 0.683 120.581 119.950 -0.087 0.000 2.146 543 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 543 F C 1.569 177.314 175.800 -0.092 0.000 1.096 543 F CA 1.117 59.068 58.000 -0.082 0.000 1.275 543 F CB 0.061 38.978 39.000 -0.138 0.000 1.008 543 F HN -0.050 nan 8.300 nan 0.000 0.480 544 L N -1.188 119.969 121.223 -0.109 0.000 2.072 544 L HA -0.168 4.172 4.340 -0.001 0.000 0.205 544 L C 1.517 178.016 176.870 -0.617 0.000 1.079 544 L CA 1.333 55.928 54.840 -0.409 0.000 0.752 544 L CB -0.546 41.289 42.059 -0.372 0.000 0.906 544 L HN 0.177 nan 8.230 nan 0.000 0.436 545 Y N -1.207 119.084 120.300 -0.015 0.000 2.453 545 Y HA 0.319 4.869 4.550 -0.001 0.000 0.247 545 Y C 1.439 177.335 175.900 -0.006 0.000 1.124 545 Y CA -0.366 57.736 58.100 0.004 0.000 1.243 545 Y CB -0.001 38.492 38.460 0.056 0.000 1.213 545 Y HN -0.031 nan 8.280 nan 0.000 0.523 546 G N 0.000 108.854 108.800 0.090 0.000 5.446 546 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 546 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 546 G CA 0.000 45.136 45.100 0.061 0.000 0.502 546 G HN 0.000 nan 8.290 nan 0.000 0.925