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 2z8i_1_B DATA FIRST_RESID 391 DATA SEQUENCE TTHYSVVDKD GNAVAVTYTL NTTFGTGIVA GESGILLNNQ MDDFSAKPGV DATA SEQUENCE PNVYGLVGGD ANAVGPNKRP LSSMSPTIVV KDGKTWLVTG SPGGSRIITT DATA SEQUENCE VLQMVVNSID YGLNVAEATN APRFHHQWLP DELRVEKGFS PDTLKLLEAK DATA SEQUENCE GQKVALKEAM GSTQSIMVGP DGELYGASDP RSVDDLTAGY 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 391 T HA 0.000 nan 4.350 nan 0.000 0.228 391 T C 0.000 174.697 174.700 -0.006 0.000 1.109 391 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 391 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 392 T N 1.184 115.779 114.554 0.068 0.000 2.982 392 T HA 0.545 4.894 4.350 -0.002 0.000 0.321 392 T C -2.147 172.695 174.700 0.236 0.000 1.229 392 T CA -0.600 61.584 62.100 0.141 0.000 1.044 392 T CB 1.373 70.330 68.868 0.148 0.000 1.184 392 T HN 0.717 nan 8.240 nan 0.000 0.477 393 H N 3.086 122.225 119.070 0.115 0.000 2.572 393 H HA 0.644 5.198 4.556 -0.003 0.000 0.359 393 H C -1.657 173.747 175.328 0.126 0.000 1.134 393 H CA -0.459 55.617 56.048 0.048 0.000 1.187 393 H CB 1.640 31.389 29.762 -0.022 0.000 1.597 393 H HN 0.778 nan 8.280 nan 0.000 0.524 394 Y N 0.401 120.219 120.300 -0.802 0.000 2.562 394 Y HA 0.630 5.179 4.550 -0.002 0.000 0.345 394 Y C -1.472 174.121 175.900 -0.512 0.000 1.045 394 Y CA -0.952 56.887 58.100 -0.436 0.000 1.028 394 Y CB 1.330 39.660 38.460 -0.216 0.000 1.297 394 Y HN 0.387 nan 8.280 nan 0.000 0.463 395 S N 1.365 117.061 115.700 -0.007 0.000 2.542 395 S HA 0.839 5.308 4.470 -0.002 0.000 0.293 395 S C -1.378 173.265 174.600 0.072 0.000 1.089 395 S CA -0.790 57.418 58.200 0.014 0.000 0.961 395 S CB 2.020 65.279 63.200 0.099 0.000 1.062 395 S HN 0.614 nan 8.310 nan 0.000 0.483 396 V N 2.178 122.121 119.914 0.048 0.000 2.808 396 V HA 0.646 4.765 4.120 -0.002 0.000 0.308 396 V C -1.092 175.021 176.094 0.031 0.000 1.099 396 V CA -0.640 61.691 62.300 0.051 0.000 0.920 396 V CB 2.012 33.875 31.823 0.066 0.000 1.014 396 V HN 0.678 nan 8.190 nan 0.000 0.425 397 V N 3.654 123.584 119.914 0.028 0.000 2.623 397 V HA 0.493 4.611 4.120 -0.002 0.000 0.304 397 V C -0.789 175.315 176.094 0.017 0.000 1.054 397 V CA -0.639 61.671 62.300 0.016 0.000 0.882 397 V CB 2.097 33.922 31.823 0.004 0.000 1.002 397 V HN 1.095 nan 8.190 nan 0.000 0.424 398 D N 3.552 123.964 120.400 0.020 0.000 2.478 398 D HA 0.266 4.905 4.640 -0.002 0.000 0.263 398 D C 1.087 177.385 176.300 -0.004 0.000 1.153 398 D CA -0.752 53.266 54.000 0.030 0.000 1.038 398 D CB 0.848 41.676 40.800 0.047 0.000 1.120 398 D HN 0.517 nan 8.370 nan 0.000 0.564 399 K N -0.843 119.556 120.400 -0.002 0.000 2.281 399 K HA -0.155 4.163 4.320 -0.002 0.000 0.203 399 K C 0.249 176.837 176.600 -0.020 0.000 1.046 399 K CA 1.254 57.516 56.287 -0.042 0.000 0.938 399 K CB -0.204 32.286 32.500 -0.016 0.000 0.737 399 K HN 0.202 nan 8.250 nan 0.000 0.458 400 D N 0.014 120.415 120.400 0.001 0.000 2.349 400 D HA 0.064 4.703 4.640 -0.002 0.000 0.215 400 D C 1.048 177.351 176.300 0.004 0.000 1.016 400 D CA 1.006 55.009 54.000 0.004 0.000 0.870 400 D CB 0.817 41.624 40.800 0.011 0.000 0.917 400 D HN 0.535 nan 8.370 nan 0.000 0.524 401 G N 0.758 109.560 108.800 0.003 0.000 2.159 401 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.227 401 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.227 401 G C 0.183 175.092 174.900 0.015 0.000 0.986 401 G CA -0.492 44.614 45.100 0.010 0.000 0.651 401 G HN 0.179 nan 8.290 nan 0.000 0.523 402 N N 1.036 119.744 118.700 0.014 0.000 2.518 402 N HA 0.581 5.320 4.740 -0.002 0.000 0.266 402 N C 0.226 175.745 175.510 0.015 0.000 1.196 402 N CA 0.977 54.036 53.050 0.015 0.000 0.947 402 N CB 1.541 40.036 38.487 0.014 0.000 1.098 402 N HN 0.898 nan 8.380 nan 0.000 0.450 403 A N 1.208 124.036 122.820 0.014 0.000 2.435 403 A HA 0.703 5.022 4.320 -0.002 0.000 0.304 403 A C -0.900 176.686 177.584 0.003 0.000 1.064 403 A CA -0.582 51.462 52.037 0.012 0.000 0.727 403 A CB 1.350 20.360 19.000 0.017 0.000 1.284 403 A HN 0.348 nan 8.150 nan 0.000 0.415 404 V N 0.528 120.439 119.914 -0.004 0.000 2.760 404 V HA 0.772 4.890 4.120 -0.002 0.000 0.309 404 V C -0.062 175.993 176.094 -0.065 0.000 1.077 404 V CA -0.235 62.046 62.300 -0.032 0.000 0.910 404 V CB 1.802 33.607 31.823 -0.031 0.000 1.008 404 V HN 1.511 nan 8.190 nan 0.000 0.424 405 A N 4.077 126.843 122.820 -0.090 0.000 2.319 405 A HA 0.903 5.222 4.320 -0.002 0.000 0.310 405 A C -1.118 176.307 177.584 -0.266 0.000 1.152 405 A CA -0.544 51.429 52.037 -0.106 0.000 0.783 405 A CB 1.613 20.666 19.000 0.089 0.000 1.184 405 A HN 0.728 nan 8.150 nan 0.000 0.474 406 V N 2.214 121.713 119.914 -0.693 0.000 2.588 406 V HA 0.650 4.769 4.120 -0.002 0.000 0.304 406 V C -0.214 175.478 176.094 -0.670 0.000 1.042 406 V CA -0.340 61.503 62.300 -0.762 0.000 0.877 406 V CB 2.086 33.154 31.823 -1.259 0.000 0.996 406 V HN 0.914 nan 8.190 nan 0.000 0.425 407 T N 5.479 119.918 114.554 -0.191 0.000 2.841 407 T HA 0.686 5.034 4.350 -0.002 0.000 0.285 407 T C -0.956 173.824 174.700 0.132 0.000 0.991 407 T CA -0.418 61.708 62.100 0.044 0.000 0.966 407 T CB 0.885 69.840 68.868 0.145 0.000 0.962 407 T HN 0.729 nan 8.240 nan 0.000 0.438 408 Y N -0.202 120.079 120.300 -0.032 0.000 2.644 408 Y HA 0.880 5.429 4.550 -0.002 0.000 0.338 408 Y C -0.608 175.296 175.900 0.007 0.000 1.119 408 Y CA -1.112 56.984 58.100 -0.007 0.000 1.060 408 Y CB 2.123 40.589 38.460 0.010 0.000 1.294 408 Y HN 0.626 nan 8.280 nan 0.000 0.472 409 T N 0.698 115.192 114.554 -0.099 0.000 2.733 409 T HA 0.330 4.678 4.350 -0.002 0.000 0.312 409 T C -1.042 173.574 174.700 -0.139 0.000 1.590 409 T CA -0.725 61.280 62.100 -0.158 0.000 1.005 409 T CB 1.563 70.400 68.868 -0.052 0.000 1.528 409 T HN 0.830 nan 8.240 nan 0.000 0.496 410 L N 2.208 123.362 121.223 -0.115 0.000 2.766 410 L HA 0.358 4.697 4.340 -0.002 0.000 0.242 410 L C 1.182 178.042 176.870 -0.016 0.000 1.136 410 L CA 0.217 55.019 54.840 -0.063 0.000 0.933 410 L CB -0.130 41.894 42.059 -0.058 0.000 1.241 410 L HN 0.863 nan 8.230 nan 0.000 0.522 411 N N 0.017 118.713 118.700 -0.007 0.000 2.639 411 N HA -0.214 4.525 4.740 -0.002 0.000 0.220 411 N C 0.458 176.012 175.510 0.072 0.000 0.636 411 N CA 2.015 55.098 53.050 0.055 0.000 1.703 411 N CB -1.126 37.403 38.487 0.070 0.000 1.667 411 N HN 0.273 nan 8.380 nan 0.000 0.359 412 T N -1.071 113.526 114.554 0.073 0.000 2.748 412 T HA 0.425 4.774 4.350 -0.002 0.000 0.304 412 T C 0.253 174.959 174.700 0.011 0.000 1.041 412 T CA 0.630 62.766 62.100 0.060 0.000 1.033 412 T CB 0.123 69.013 68.868 0.038 0.000 0.995 412 T HN 0.511 nan 8.240 nan 0.000 0.536 413 T N 2.603 117.149 114.554 -0.013 0.000 2.793 413 T HA 0.203 4.552 4.350 -0.002 0.000 0.289 413 T C 0.033 174.718 174.700 -0.024 0.000 0.956 413 T CA 0.236 62.252 62.100 -0.140 0.000 1.177 413 T CB -1.052 67.731 68.868 -0.142 0.000 0.897 413 T HN 0.646 nan 8.240 nan 0.000 0.533 414 F N 0.632 120.574 119.950 -0.013 0.000 2.699 414 F HA -0.236 4.290 4.527 -0.002 0.000 0.343 414 F C 1.604 177.395 175.800 -0.016 0.000 0.633 414 F CA 1.162 59.151 58.000 -0.017 0.000 1.365 414 F CB -2.232 36.762 39.000 -0.011 0.000 1.795 414 F HN 1.124 nan 8.300 nan 0.000 0.304 415 G N 0.619 109.483 108.800 0.106 0.000 2.596 415 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.295 415 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.295 415 G C 1.042 175.991 174.900 0.082 0.000 1.240 415 G CA 1.733 46.875 45.100 0.070 0.000 0.985 415 G HN 1.234 nan 8.290 nan 0.000 0.555 416 T N -1.037 113.553 114.554 0.059 0.000 3.007 416 T HA 0.335 4.683 4.350 -0.002 0.000 0.270 416 T C 2.675 177.402 174.700 0.046 0.000 1.107 416 T CA 1.850 63.977 62.100 0.045 0.000 1.118 416 T CB -0.316 68.572 68.868 0.032 0.000 0.889 416 T HN 2.791 nan 8.240 nan 0.000 0.506 417 G N 1.277 110.118 108.800 0.068 0.000 2.162 417 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.260 417 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.260 417 G C 0.012 174.914 174.900 0.003 0.000 0.976 417 G CA 0.152 45.272 45.100 0.033 0.000 0.655 417 G HN 0.681 nan 8.290 nan 0.000 0.533 418 I N 1.136 121.717 120.570 0.018 0.000 2.315 418 I HA 0.413 4.582 4.170 -0.002 0.000 0.291 418 I C 0.639 176.764 176.117 0.013 0.000 1.006 418 I CA -1.026 60.279 61.300 0.009 0.000 1.265 418 I CB 1.664 39.672 38.000 0.012 0.000 1.387 418 I HN -0.131 nan 8.210 nan 0.000 0.475 419 V N 5.739 125.656 119.914 0.004 0.000 2.607 419 V HA 0.330 4.449 4.120 -0.002 0.000 0.289 419 V C 0.726 176.825 176.094 0.008 0.000 1.053 419 V CA -0.594 61.711 62.300 0.008 0.000 0.996 419 V CB 1.590 33.413 31.823 0.001 0.000 0.995 419 V HN 0.852 nan 8.190 nan 0.000 0.476 420 A N 4.820 127.647 122.820 0.012 0.000 2.539 420 A HA 0.599 4.917 4.320 -0.002 0.000 0.306 420 A C 1.201 178.790 177.584 0.009 0.000 1.392 420 A CA 0.462 52.506 52.037 0.012 0.000 1.060 420 A CB -0.940 18.069 19.000 0.015 0.000 1.134 420 A HN 1.755 nan 8.150 nan 0.000 0.542 421 G N 2.017 110.821 108.800 0.006 0.000 2.652 421 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.318 421 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.318 421 G C 0.500 175.403 174.900 0.004 0.000 1.295 421 G CA 0.556 45.659 45.100 0.005 0.000 0.999 421 G HN 0.681 nan 8.290 nan 0.000 0.548 422 E N 1.365 121.567 120.200 0.004 0.000 2.368 422 E HA 0.195 4.543 4.350 -0.002 0.000 0.188 422 E C 2.300 178.904 176.600 0.006 0.000 1.061 422 E CA 0.868 57.270 56.400 0.004 0.000 0.933 422 E CB 0.139 29.840 29.700 0.003 0.000 1.091 422 E HN 0.584 nan 8.360 nan 0.000 0.458 423 S N -0.917 114.787 115.700 0.008 0.000 2.496 423 S HA 0.076 4.545 4.470 -0.002 0.000 0.224 423 S C 1.742 176.349 174.600 0.012 0.000 0.996 423 S CA 0.640 58.846 58.200 0.010 0.000 0.927 423 S CB 0.032 63.239 63.200 0.013 0.000 0.774 423 S HN 0.276 nan 8.310 nan 0.000 0.524 424 G N 1.125 109.931 108.800 0.010 0.000 2.168 424 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.263 424 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.263 424 G C 0.012 174.923 174.900 0.018 0.000 0.977 424 G CA 0.486 45.593 45.100 0.012 0.000 0.659 424 G HN 0.629 nan 8.290 nan 0.000 0.533 425 I N 1.184 121.766 120.570 0.019 0.000 2.315 425 I HA 0.376 4.545 4.170 -0.002 0.000 0.291 425 I C 0.926 177.058 176.117 0.025 0.000 1.006 425 I CA -0.833 60.481 61.300 0.023 0.000 1.265 425 I CB 1.166 39.179 38.000 0.022 0.000 1.387 425 I HN -0.049 nan 8.210 nan 0.000 0.475 426 L N 6.948 128.191 121.223 0.033 0.000 2.426 426 L HA 0.281 4.620 4.340 -0.002 0.000 0.271 426 L C -0.192 176.697 176.870 0.031 0.000 1.169 426 L CA -0.255 54.610 54.840 0.042 0.000 0.836 426 L CB 0.636 42.741 42.059 0.078 0.000 1.112 426 L HN 0.432 nan 8.230 nan 0.000 0.465 427 L N 3.118 124.360 121.223 0.032 0.000 2.289 427 L HA 0.266 4.604 4.340 -0.002 0.000 0.285 427 L C 0.213 177.100 176.870 0.028 0.000 1.049 427 L CA -0.710 54.146 54.840 0.027 0.000 0.804 427 L CB 1.356 43.430 42.059 0.025 0.000 1.195 427 L HN 0.681 nan 8.230 nan 0.000 0.428 428 N N 1.215 119.927 118.700 0.020 0.000 2.371 428 N HA 0.026 4.764 4.740 -0.002 0.000 0.243 428 N C -0.226 175.300 175.510 0.026 0.000 1.287 428 N CA -0.456 52.604 53.050 0.016 0.000 0.911 428 N CB 0.299 38.790 38.487 0.006 0.000 1.142 428 N HN 0.609 nan 8.380 nan 0.000 0.451 429 N N -1.073 117.643 118.700 0.027 0.000 2.553 429 N HA 0.095 4.833 4.740 -0.002 0.000 0.298 429 N C -0.022 175.506 175.510 0.031 0.000 1.596 429 N CA -0.399 52.670 53.050 0.032 0.000 0.910 429 N CB 0.857 39.361 38.487 0.028 0.000 1.336 429 N HN 0.593 nan 8.380 nan 0.000 0.497 430 Q N 0.156 119.969 119.800 0.022 0.000 2.364 430 Q HA 0.154 4.493 4.340 -0.002 0.000 0.209 430 Q C 1.418 177.409 176.000 -0.015 0.000 0.977 430 Q CA 1.148 56.949 55.803 -0.003 0.000 0.885 430 Q CB -0.072 28.650 28.738 -0.028 0.000 0.941 430 Q HN 0.375 nan 8.270 nan 0.000 0.464 431 M N -0.403 119.231 119.600 0.057 0.000 2.346 431 M HA -0.154 4.324 4.480 -0.002 0.000 0.263 431 M C 1.117 177.519 176.300 0.171 0.000 1.064 431 M CA 1.204 56.608 55.300 0.173 0.000 1.083 431 M CB -0.770 31.954 32.600 0.207 0.000 1.399 431 M HN 0.189 nan 8.290 nan 0.000 0.435 432 D N 0.582 121.031 120.400 0.081 0.000 2.348 432 D HA -0.128 4.510 4.640 -0.002 0.000 0.216 432 D C 1.068 177.409 176.300 0.068 0.000 0.970 432 D CA 0.729 54.769 54.000 0.066 0.000 0.889 432 D CB 0.148 40.950 40.800 0.004 0.000 0.912 432 D HN 0.170 nan 8.370 nan 0.000 0.524 433 D N -0.807 119.607 120.400 0.023 0.000 2.363 433 D HA -0.015 4.623 4.640 -0.002 0.000 0.220 433 D C 0.072 176.362 176.300 -0.017 0.000 0.994 433 D CA 0.235 54.233 54.000 -0.003 0.000 0.890 433 D CB 0.031 40.786 40.800 -0.074 0.000 0.906 433 D HN 0.199 nan 8.370 nan 0.000 0.530 434 F N 0.489 120.470 119.950 0.052 0.000 2.378 434 F HA 0.163 4.688 4.527 -0.003 0.000 0.319 434 F C 1.234 177.060 175.800 0.043 0.000 1.155 434 F CA -0.881 57.145 58.000 0.044 0.000 1.157 434 F CB 0.741 39.761 39.000 0.033 0.000 1.252 434 F HN -0.403 nan 8.300 nan 0.000 0.550 435 S N 0.961 116.833 115.700 0.287 0.000 2.439 435 S HA 0.495 4.963 4.470 -0.002 0.000 0.282 435 S C 0.689 175.359 174.600 0.118 0.000 1.170 435 S CA -0.285 58.011 58.200 0.161 0.000 1.054 435 S CB 0.658 63.935 63.200 0.129 0.000 0.956 435 S HN 0.738 nan 8.310 nan 0.000 0.490 436 A N 4.978 127.853 122.820 0.091 0.000 2.014 436 A HA 0.247 4.565 4.320 -0.002 0.000 0.218 436 A C 0.928 178.528 177.584 0.027 0.000 1.163 436 A CA 0.808 52.875 52.037 0.051 0.000 0.652 436 A CB -0.030 18.997 19.000 0.045 0.000 0.808 436 A HN 0.746 nan 8.150 nan 0.000 0.449 437 K N -0.524 119.897 120.400 0.036 0.000 2.570 437 K HA 0.372 4.690 4.320 -0.002 0.000 0.256 437 K C -3.331 173.291 176.600 0.037 0.000 0.939 437 K CA -1.974 54.329 56.287 0.026 0.000 0.833 437 K CB 1.737 34.248 32.500 0.018 0.000 1.318 437 K HN -0.179 nan 8.250 nan 0.000 0.433 438 P HA 0.012 nan 4.420 nan 0.000 0.261 438 P C 0.389 177.716 177.300 0.045 0.000 1.183 438 P CA 1.440 64.568 63.100 0.046 0.000 0.761 438 P CB 0.577 32.301 31.700 0.040 0.000 0.785 439 G N 1.418 110.253 108.800 0.058 0.000 2.179 439 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.260 439 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.260 439 G C 0.038 174.955 174.900 0.028 0.000 0.977 439 G CA -0.055 45.073 45.100 0.046 0.000 0.641 439 G HN 0.532 nan 8.290 nan 0.000 0.533 440 V N 3.170 123.104 119.914 0.032 0.000 2.394 440 V HA 0.565 4.683 4.120 -0.002 0.000 0.282 440 V C -1.238 174.875 176.094 0.032 0.000 1.031 440 V CA -1.464 60.849 62.300 0.022 0.000 0.881 440 V CB 1.722 33.556 31.823 0.019 0.000 0.982 440 V HN 0.250 nan 8.190 nan 0.000 0.451 441 P HA 0.227 nan 4.420 nan 0.000 0.274 441 P C -0.800 176.513 177.300 0.021 0.000 1.231 441 P CA -0.291 62.827 63.100 0.030 0.000 0.790 441 P CB 1.051 32.760 31.700 0.016 0.000 0.951 442 N N 0.835 119.552 118.700 0.029 0.000 2.593 442 N HA 0.004 4.742 4.740 -0.002 0.000 0.304 442 N C 1.065 176.524 175.510 -0.086 0.000 1.296 442 N CA -0.676 52.367 53.050 -0.011 0.000 0.950 442 N CB -0.720 37.778 38.487 0.019 0.000 1.127 442 N HN 0.095 nan 8.380 nan 0.000 0.587 443 V N -0.600 119.181 119.914 -0.222 0.000 2.688 443 V HA -0.170 3.949 4.120 -0.002 0.000 0.256 443 V C 0.584 176.423 176.094 -0.424 0.000 1.084 443 V CA 1.545 63.626 62.300 -0.366 0.000 1.103 443 V CB -1.078 30.437 31.823 -0.514 0.000 0.688 443 V HN 0.557 nan 8.190 nan 0.000 0.480 444 Y N 0.015 120.329 120.300 0.023 0.000 2.458 444 Y HA 0.491 5.039 4.550 -0.002 0.000 0.256 444 Y C 1.820 177.747 175.900 0.045 0.000 1.159 444 Y CA -0.059 58.057 58.100 0.027 0.000 1.261 444 Y CB 0.029 38.505 38.460 0.026 0.000 1.119 444 Y HN 0.269 nan 8.280 nan 0.000 0.524 445 G N 0.403 109.271 108.800 0.114 0.000 2.159 445 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.256 445 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.256 445 G C -0.011 174.963 174.900 0.122 0.000 0.977 445 G CA -0.051 45.106 45.100 0.095 0.000 0.652 445 G HN 0.256 nan 8.290 nan 0.000 0.531 446 L N 0.557 121.876 121.223 0.159 0.000 2.395 446 L HA 0.670 5.008 4.340 -0.002 0.000 0.269 446 L C 1.027 177.982 176.870 0.141 0.000 1.133 446 L CA -0.837 54.106 54.840 0.171 0.000 0.812 446 L CB 1.461 43.634 42.059 0.190 0.000 1.125 446 L HN 0.266 nan 8.230 nan 0.000 0.452 447 V N -0.592 119.422 119.914 0.167 0.000 3.046 447 V HA 1.072 5.191 4.120 -0.002 0.000 0.316 447 V C -0.085 176.105 176.094 0.161 0.000 1.104 447 V CA -0.263 62.126 62.300 0.150 0.000 1.006 447 V CB 1.565 33.474 31.823 0.144 0.000 1.058 447 V HN 0.838 nan 8.190 nan 0.000 0.440 448 G N -0.622 108.258 108.800 0.134 0.000 2.706 448 G HA2 0.864 4.822 3.960 -0.002 0.000 0.307 448 G HA3 0.864 4.822 3.960 -0.002 0.000 0.307 448 G C -0.402 174.559 174.900 0.102 0.000 1.307 448 G CA -0.025 45.149 45.100 0.123 0.000 0.790 448 G HN 1.461 nan 8.290 nan 0.000 0.503 449 G N -1.403 107.449 108.800 0.087 0.000 3.321 449 G HA2 0.429 4.388 3.960 -0.002 0.000 0.169 449 G HA3 0.429 4.388 3.960 -0.002 0.000 0.169 449 G C -0.049 174.885 174.900 0.057 0.000 1.153 449 G CA 0.670 45.810 45.100 0.067 0.000 1.007 449 G HN 0.358 nan 8.290 nan 0.000 0.668 450 D N 0.774 121.201 120.400 0.045 0.000 2.097 450 D HA -0.006 4.632 4.640 -0.002 0.000 0.197 450 D C 2.726 179.053 176.300 0.046 0.000 0.984 450 D CA 1.458 55.479 54.000 0.035 0.000 0.826 450 D CB -0.503 40.312 40.800 0.026 0.000 0.973 450 D HN 0.330 nan 8.370 nan 0.000 0.460 451 A N 1.025 123.876 122.820 0.052 0.000 1.892 451 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 451 A C 1.824 179.465 177.584 0.095 0.000 1.188 451 A CA 1.637 53.710 52.037 0.060 0.000 0.631 451 A CB -0.744 18.286 19.000 0.050 0.000 0.822 451 A HN 0.293 nan 8.150 nan 0.000 0.447 452 N N -0.486 118.285 118.700 0.118 0.000 2.320 452 N HA 0.371 5.110 4.740 -0.002 0.000 0.237 452 N C 0.147 175.810 175.510 0.255 0.000 1.129 452 N CA 0.143 53.312 53.050 0.198 0.000 0.854 452 N CB -0.059 38.528 38.487 0.167 0.000 1.083 452 N HN 0.472 nan 8.380 nan 0.000 0.504 453 A N 0.443 123.337 122.820 0.123 0.000 2.386 453 A HA 0.288 4.606 4.320 -0.002 0.000 0.248 453 A C 0.518 177.976 177.584 -0.210 0.000 1.082 453 A CA -0.263 51.781 52.037 0.012 0.000 0.789 453 A CB 0.631 19.619 19.000 -0.020 0.000 1.025 453 A HN 0.091 nan 8.150 nan 0.000 0.490 454 V N 0.995 120.631 119.914 -0.463 0.000 2.763 454 V HA 0.479 4.597 4.120 -0.002 0.000 0.306 454 V C 1.025 176.775 176.094 -0.574 0.000 1.059 454 V CA 1.080 62.755 62.300 -1.042 0.000 1.138 454 V CB 0.675 32.113 31.823 -0.642 0.000 0.940 454 V HN 1.286 nan 8.190 nan 0.000 0.489 455 G N 4.648 113.107 108.800 -0.567 0.000 2.703 455 G HA2 0.628 4.587 3.960 -0.002 0.000 0.294 455 G HA3 0.628 4.587 3.960 -0.002 0.000 0.294 455 G C -3.198 171.621 174.900 -0.135 0.000 1.451 455 G CA -0.999 43.963 45.100 -0.230 0.000 0.869 455 G HN 0.549 nan 8.290 nan 0.000 0.516 456 P HA 0.127 nan 4.420 nan 0.000 0.268 456 P C 0.031 177.343 177.300 0.020 0.000 1.204 456 P CA 0.096 63.185 63.100 -0.018 0.000 0.768 456 P CB 0.813 32.505 31.700 -0.014 0.000 0.842 457 N N -1.169 117.561 118.700 0.049 0.000 2.863 457 N HA -0.185 4.553 4.740 -0.002 0.000 0.245 457 N C 0.270 175.841 175.510 0.102 0.000 1.001 457 N CA 1.241 54.331 53.050 0.067 0.000 0.901 457 N CB -1.254 37.260 38.487 0.044 0.000 1.124 457 N HN 0.606 nan 8.380 nan 0.000 0.582 458 K N 1.248 121.736 120.400 0.147 0.000 2.185 458 K HA 0.272 4.590 4.320 -0.002 0.000 0.271 458 K C -0.037 176.762 176.600 0.333 0.000 1.013 458 K CA -0.299 56.123 56.287 0.226 0.000 0.943 458 K CB 0.683 33.321 32.500 0.229 0.000 0.998 458 K HN 0.043 nan 8.250 nan 0.000 0.468 459 R N 4.297 124.911 120.500 0.190 0.000 2.221 459 R HA 0.236 4.574 4.340 -0.002 0.000 0.327 459 R C -2.119 174.102 176.300 -0.132 0.000 1.033 459 R CA -1.803 54.322 56.100 0.041 0.000 0.887 459 R CB 0.821 31.129 30.300 0.014 0.000 1.057 459 R HN 0.523 nan 8.270 nan 0.000 0.455 460 P HA -0.044 nan 4.420 nan 0.000 0.271 460 P C -0.430 176.639 177.300 -0.384 0.000 1.216 460 P CA -0.477 61.984 63.100 -1.065 0.000 0.776 460 P CB 0.731 31.573 31.700 -1.431 0.000 0.881 461 L N 2.521 123.611 121.223 -0.221 0.000 2.525 461 L HA 0.139 4.477 4.340 -0.002 0.000 0.278 461 L C 0.516 177.337 176.870 -0.082 0.000 1.218 461 L CA 1.063 55.854 54.840 -0.083 0.000 0.878 461 L CB 0.076 42.130 42.059 -0.008 0.000 1.127 461 L HN 0.463 nan 8.230 nan 0.000 0.492 462 S N 2.048 117.714 115.700 -0.056 0.000 2.689 462 S HA 0.608 5.076 4.470 -0.002 0.000 0.306 462 S C 0.505 175.081 174.600 -0.039 0.000 1.104 462 S CA -0.194 57.976 58.200 -0.049 0.000 0.973 462 S CB 1.828 64.999 63.200 -0.050 0.000 1.121 462 S HN 0.719 nan 8.310 nan 0.000 0.523 463 S N 1.270 116.937 115.700 -0.057 0.000 2.559 463 S HA 0.306 4.774 4.470 -0.002 0.000 0.226 463 S C 0.314 174.874 174.600 -0.065 0.000 1.000 463 S CA -0.323 57.841 58.200 -0.060 0.000 0.948 463 S CB -0.107 63.042 63.200 -0.085 0.000 0.870 463 S HN 0.688 nan 8.310 nan 0.000 0.497 464 M N 2.291 121.855 119.600 -0.060 0.000 2.261 464 M HA 0.018 4.496 4.480 -0.002 0.000 0.350 464 M C -0.279 175.995 176.300 -0.043 0.000 1.343 464 M CA 0.693 55.965 55.300 -0.047 0.000 1.003 464 M CB 0.080 32.668 32.600 -0.020 0.000 1.848 464 M HN -0.041 nan 8.290 nan 0.000 0.456 465 S N 4.295 119.960 115.700 -0.059 0.000 2.272 465 S HA 0.284 4.752 4.470 -0.002 0.000 0.207 465 S C -2.377 172.169 174.600 -0.090 0.000 1.336 465 S CA -1.087 57.071 58.200 -0.069 0.000 1.259 465 S CB 0.061 63.213 63.200 -0.081 0.000 1.130 465 S HN 0.490 nan 8.310 nan 0.000 0.444 466 P HA 0.185 nan 4.420 nan 0.000 0.267 466 P C -0.481 176.799 177.300 -0.033 0.000 1.205 466 P CA 0.320 63.420 63.100 -0.000 0.000 0.765 466 P CB 0.668 32.412 31.700 0.073 0.000 0.828 467 T N 3.843 118.364 114.554 -0.056 0.000 2.909 467 T HA 0.618 4.966 4.350 -0.002 0.000 0.299 467 T C -0.119 174.568 174.700 -0.021 0.000 1.073 467 T CA -0.367 61.707 62.100 -0.042 0.000 0.999 467 T CB 1.145 69.974 68.868 -0.065 0.000 1.098 467 T HN 0.237 nan 8.240 nan 0.000 0.477 468 I N 2.034 122.603 120.570 -0.001 0.000 2.533 468 I HA 0.512 4.681 4.170 -0.002 0.000 0.290 468 I C -0.843 175.301 176.117 0.046 0.000 1.056 468 I CA -1.057 60.255 61.300 0.018 0.000 1.057 468 I CB 2.151 40.165 38.000 0.025 0.000 1.240 468 I HN 0.279 nan 8.210 nan 0.000 0.423 469 V N 6.676 126.641 119.914 0.085 0.000 2.483 469 V HA 0.448 4.566 4.120 -0.002 0.000 0.295 469 V C -0.104 176.127 176.094 0.230 0.000 1.035 469 V CA -0.746 61.651 62.300 0.162 0.000 0.896 469 V CB 2.032 34.008 31.823 0.255 0.000 0.986 469 V HN 0.369 nan 8.190 nan 0.000 0.447 470 V N 4.519 124.531 119.914 0.163 0.000 2.435 470 V HA 0.505 4.624 4.120 -0.002 0.000 0.290 470 V C -0.056 176.067 176.094 0.049 0.000 1.030 470 V CA -0.681 61.695 62.300 0.126 0.000 0.881 470 V CB 1.629 33.487 31.823 0.059 0.000 0.983 470 V HN 0.879 nan 8.190 nan 0.000 0.445 471 K N 3.261 123.658 120.400 -0.005 0.000 2.426 471 K HA 0.344 4.663 4.320 -0.002 0.000 0.254 471 K C -0.531 175.974 176.600 -0.158 0.000 0.936 471 K CA -0.486 55.652 56.287 -0.248 0.000 0.801 471 K CB 1.071 33.109 32.500 -0.769 0.000 1.139 471 K HN 0.742 nan 8.250 nan 0.000 0.424 472 D N 3.367 123.679 120.400 -0.148 0.000 2.751 472 D HA -0.188 4.450 4.640 -0.002 0.000 0.233 472 D C 0.600 176.871 176.300 -0.048 0.000 1.149 472 D CA 1.747 55.690 54.000 -0.094 0.000 0.682 472 D CB -1.055 39.686 40.800 -0.099 0.000 1.068 472 D HN 1.116 nan 8.370 nan 0.000 0.429 473 G N -0.559 108.220 108.800 -0.035 0.000 2.184 473 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.264 473 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.264 473 G C 0.248 175.154 174.900 0.010 0.000 0.975 473 G CA 1.017 46.111 45.100 -0.011 0.000 0.642 473 G HN 0.505 nan 8.290 nan 0.000 0.536 474 K N 0.192 120.606 120.400 0.023 0.000 2.375 474 K HA 0.548 4.867 4.320 -0.002 0.000 0.249 474 K C -0.047 176.616 176.600 0.105 0.000 0.942 474 K CA -0.698 55.622 56.287 0.055 0.000 0.806 474 K CB 1.526 34.061 32.500 0.058 0.000 1.227 474 K HN 0.028 nan 8.250 nan 0.000 0.430 475 T N 1.571 116.187 114.554 0.103 0.000 2.866 475 T HA -0.086 4.263 4.350 -0.002 0.000 0.293 475 T C -0.045 174.786 174.700 0.217 0.000 1.005 475 T CA 0.563 62.739 62.100 0.128 0.000 1.162 475 T CB 0.121 69.037 68.868 0.080 0.000 0.968 475 T HN 0.645 nan 8.240 nan 0.000 0.530 476 W N 4.399 125.706 121.300 0.011 0.000 3.298 476 W HA 0.497 5.156 4.660 -0.002 0.000 0.239 476 W C -0.644 175.888 176.519 0.022 0.000 1.082 476 W CA -0.228 57.127 57.345 0.016 0.000 1.711 476 W CB 0.218 29.680 29.460 0.004 0.000 0.944 476 W HN 0.481 nan 8.180 nan 0.000 0.712 477 L N 1.714 122.882 121.223 -0.093 0.000 2.381 477 L HA 0.644 4.983 4.340 -0.002 0.000 0.274 477 L C -1.470 175.341 176.870 -0.099 0.000 0.988 477 L CA -1.001 53.667 54.840 -0.288 0.000 0.824 477 L CB 1.890 43.676 42.059 -0.455 0.000 1.263 477 L HN -0.219 nan 8.230 nan 0.000 0.410 478 V N 4.542 124.405 119.914 -0.086 0.000 2.350 478 V HA 0.756 4.874 4.120 -0.002 0.000 0.285 478 V C 0.045 176.128 176.094 -0.019 0.000 1.014 478 V CA -0.183 62.103 62.300 -0.023 0.000 0.831 478 V CB 1.106 32.934 31.823 0.007 0.000 1.000 478 V HN 0.929 nan 8.190 nan 0.000 0.433 479 T N 2.671 117.200 114.554 -0.042 0.000 2.647 479 T HA 0.940 5.289 4.350 -0.002 0.000 0.295 479 T C -0.369 174.077 174.700 -0.422 0.000 1.126 479 T CA 0.189 62.216 62.100 -0.121 0.000 1.040 479 T CB 2.043 70.824 68.868 -0.146 0.000 1.472 479 T HN 1.344 nan 8.240 nan 0.000 0.500 480 G N 0.254 108.612 108.800 -0.738 0.000 2.321 480 G HA2 0.495 4.453 3.960 -0.002 0.000 0.298 480 G HA3 0.495 4.453 3.960 -0.002 0.000 0.298 480 G C -1.173 173.290 174.900 -0.727 0.000 1.385 480 G CA 0.420 44.828 45.100 -1.154 0.000 0.856 480 G HN 1.234 nan 8.290 nan 0.000 0.584 481 S N -0.221 115.249 115.700 -0.384 0.000 2.597 481 S HA 0.806 5.274 4.470 -0.002 0.000 0.274 481 S C -3.087 171.479 174.600 -0.056 0.000 1.132 481 S CA -0.271 57.857 58.200 -0.120 0.000 0.835 481 S CB 2.203 65.331 63.200 -0.121 0.000 1.092 481 S HN 0.650 nan 8.310 nan 0.000 0.457 482 P HA 0.624 nan 4.420 nan 0.000 0.284 482 P C 0.396 177.637 177.300 -0.098 0.000 1.292 482 P CA 0.388 63.462 63.100 -0.043 0.000 0.800 482 P CB 0.871 32.562 31.700 -0.016 0.000 1.188 483 G N -2.653 106.060 108.800 -0.145 0.000 2.276 483 G HA2 0.189 4.148 3.960 -0.002 0.000 0.177 483 G HA3 0.189 4.148 3.960 -0.002 0.000 0.177 483 G C 0.593 175.272 174.900 -0.369 0.000 1.017 483 G CA 0.498 45.479 45.100 -0.198 0.000 0.750 483 G HN 0.859 nan 8.290 nan 0.000 0.506 484 G N 0.694 109.167 108.800 -0.544 0.000 2.634 484 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.309 484 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.309 484 G C 1.877 176.439 174.900 -0.563 0.000 1.265 484 G CA 2.690 47.157 45.100 -1.055 0.000 0.998 484 G HN 1.982 nan 8.290 nan 0.000 0.551 485 S N 0.067 115.487 115.700 -0.467 0.000 2.420 485 S HA -0.142 4.327 4.470 -0.002 0.000 0.237 485 S C 2.106 176.676 174.600 -0.049 0.000 1.023 485 S CA 2.105 60.248 58.200 -0.096 0.000 0.991 485 S CB -0.187 63.077 63.200 0.107 0.000 0.792 485 S HN 0.709 nan 8.310 nan 0.000 0.488 486 R N 0.855 121.217 120.500 -0.229 0.000 2.307 486 R HA 0.400 4.739 4.340 -0.002 0.000 0.199 486 R C 1.914 178.120 176.300 -0.157 0.000 1.000 486 R CA 0.542 56.453 56.100 -0.316 0.000 1.023 486 R CB -0.725 29.288 30.300 -0.477 0.000 0.908 486 R HN 0.502 nan 8.270 nan 0.000 0.473 487 I N 0.198 120.679 120.570 -0.148 0.000 2.208 487 I HA -0.332 3.837 4.170 -0.002 0.000 0.245 487 I C 1.827 177.894 176.117 -0.084 0.000 1.097 487 I CA 1.531 62.759 61.300 -0.121 0.000 1.363 487 I CB -0.269 37.656 38.000 -0.125 0.000 1.051 487 I HN 0.128 nan 8.210 nan 0.000 0.413 488 I N 0.601 121.142 120.570 -0.048 0.000 2.163 488 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 488 I C 2.760 178.862 176.117 -0.025 0.000 1.085 488 I CA 2.168 63.451 61.300 -0.028 0.000 1.347 488 I CB -0.665 37.335 38.000 -0.001 0.000 1.044 488 I HN 0.397 nan 8.210 nan 0.000 0.408 489 T N -3.064 111.501 114.554 0.017 0.000 2.904 489 T HA -0.096 4.252 4.350 -0.002 0.000 0.267 489 T C 1.812 176.465 174.700 -0.078 0.000 1.059 489 T CA 1.537 63.627 62.100 -0.016 0.000 1.137 489 T CB -0.677 68.247 68.868 0.094 0.000 0.879 489 T HN 0.197 nan 8.240 nan 0.000 0.467 490 T N 1.898 116.407 114.554 -0.075 0.000 2.737 490 T HA -0.023 4.326 4.350 -0.002 0.000 0.265 490 T C 2.117 176.765 174.700 -0.088 0.000 1.038 490 T CA 1.291 63.339 62.100 -0.087 0.000 1.144 490 T CB -0.545 68.267 68.868 -0.093 0.000 0.866 490 T HN 0.243 nan 8.240 nan 0.000 0.434 491 V N 1.655 121.511 119.914 -0.096 0.000 2.358 491 V HA -0.091 4.028 4.120 -0.002 0.000 0.246 491 V C 2.397 178.443 176.094 -0.080 0.000 1.047 491 V CA 1.218 63.456 62.300 -0.103 0.000 1.035 491 V CB -0.699 31.053 31.823 -0.118 0.000 0.658 491 V HN 0.339 nan 8.190 nan 0.000 0.452 492 L N 0.261 121.441 121.223 -0.072 0.000 2.013 492 L HA -0.268 4.070 4.340 -0.002 0.000 0.212 492 L C 2.464 179.297 176.870 -0.062 0.000 1.073 492 L CA 2.087 56.890 54.840 -0.062 0.000 0.753 492 L CB -0.669 41.351 42.059 -0.063 0.000 0.890 492 L HN 0.343 nan 8.230 nan 0.000 0.432 493 Q N -1.562 118.195 119.800 -0.072 0.000 2.170 493 Q HA -0.191 4.147 4.340 -0.002 0.000 0.203 493 Q C 2.143 178.135 176.000 -0.013 0.000 0.976 493 Q CA 1.618 57.400 55.803 -0.036 0.000 0.858 493 Q CB -0.192 28.519 28.738 -0.045 0.000 0.907 493 Q HN 0.486 nan 8.270 nan 0.000 0.433 494 M N -0.210 119.367 119.600 -0.039 0.000 2.117 494 M HA -0.134 4.345 4.480 -0.002 0.000 0.262 494 M C 2.241 178.512 176.300 -0.049 0.000 1.065 494 M CA 1.186 56.458 55.300 -0.046 0.000 1.114 494 M CB -0.695 31.859 32.600 -0.076 0.000 1.361 494 M HN 0.103 nan 8.290 nan 0.000 0.408 495 V N -0.543 119.343 119.914 -0.047 0.000 2.307 495 V HA -0.196 3.922 4.120 -0.002 0.000 0.245 495 V C 2.577 178.652 176.094 -0.032 0.000 1.045 495 V CA 1.300 63.587 62.300 -0.021 0.000 1.024 495 V CB -0.754 31.060 31.823 -0.015 0.000 0.651 495 V HN 0.193 nan 8.190 nan 0.000 0.449 496 V N 0.710 120.576 119.914 -0.079 0.000 2.295 496 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 496 V C 2.369 178.276 176.094 -0.313 0.000 1.049 496 V CA 2.152 64.333 62.300 -0.199 0.000 1.024 496 V CB -0.889 30.820 31.823 -0.190 0.000 0.648 496 V HN 0.559 nan 8.190 nan 0.000 0.447 497 N N 0.325 118.955 118.700 -0.118 0.000 2.104 497 N HA -0.139 4.600 4.740 -0.002 0.000 0.190 497 N C 2.068 177.606 175.510 0.047 0.000 1.024 497 N CA 1.866 54.947 53.050 0.052 0.000 0.853 497 N CB -0.431 38.142 38.487 0.144 0.000 1.008 497 N HN 0.437 nan 8.380 nan 0.000 0.424 498 S N 0.531 116.246 115.700 0.024 0.000 2.357 498 S HA 0.110 4.579 4.470 -0.002 0.000 0.221 498 S C 2.094 176.841 174.600 0.246 0.000 1.031 498 S CA 0.550 58.808 58.200 0.096 0.000 0.982 498 S CB 0.025 63.211 63.200 -0.022 0.000 0.853 498 S HN 0.238 nan 8.310 nan 0.000 0.458 499 I N 1.457 122.126 120.570 0.165 0.000 2.296 499 I HA -0.088 4.081 4.170 -0.002 0.000 0.242 499 I C 1.846 177.957 176.117 -0.010 0.000 1.087 499 I CA 1.031 62.395 61.300 0.107 0.000 1.393 499 I CB -0.240 37.796 38.000 0.060 0.000 1.093 499 I HN 0.160 nan 8.210 nan 0.000 0.421 500 D N 0.174 120.484 120.400 -0.150 0.000 2.162 500 D HA -0.111 4.528 4.640 -0.002 0.000 0.203 500 D C 1.595 177.886 176.300 -0.015 0.000 0.967 500 D CA 1.445 55.329 54.000 -0.193 0.000 0.840 500 D CB 0.037 40.568 40.800 -0.449 0.000 0.972 500 D HN 0.342 nan 8.370 nan 0.000 0.482 501 Y N -0.029 120.312 120.300 0.069 0.000 2.458 501 Y HA 0.354 4.903 4.550 -0.001 0.000 0.256 501 Y C 1.736 177.670 175.900 0.057 0.000 1.159 501 Y CA -0.605 57.530 58.100 0.060 0.000 1.261 501 Y CB -0.215 38.283 38.460 0.063 0.000 1.119 501 Y HN -0.083 nan 8.280 nan 0.000 0.524 502 G N 1.323 110.230 108.800 0.178 0.000 2.321 502 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.287 502 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.287 502 G C 0.080 175.053 174.900 0.122 0.000 1.018 502 G CA 0.204 45.391 45.100 0.143 0.000 0.855 502 G HN 0.333 nan 8.290 nan 0.000 0.507 503 L N 0.152 121.452 121.223 0.129 0.000 2.417 503 L HA 0.281 4.620 4.340 -0.002 0.000 0.268 503 L C 1.098 177.984 176.870 0.027 0.000 1.158 503 L CA -0.662 54.227 54.840 0.081 0.000 0.819 503 L CB 0.461 42.579 42.059 0.099 0.000 1.112 503 L HN 0.514 nan 8.230 nan 0.000 0.458 504 N N 0.930 119.626 118.700 -0.007 0.000 2.354 504 N HA 0.002 4.741 4.740 -0.002 0.000 0.246 504 N C 0.586 176.057 175.510 -0.065 0.000 1.285 504 N CA -0.551 52.461 53.050 -0.063 0.000 0.925 504 N CB 0.707 39.147 38.487 -0.079 0.000 1.174 504 N HN 0.340 nan 8.380 nan 0.000 0.478 505 V N -0.196 119.658 119.914 -0.100 0.000 2.469 505 V HA -0.230 3.889 4.120 -0.002 0.000 0.251 505 V C 2.045 178.117 176.094 -0.038 0.000 1.064 505 V CA 2.520 64.769 62.300 -0.086 0.000 1.066 505 V CB -1.304 30.466 31.823 -0.087 0.000 0.667 505 V HN 0.853 nan 8.190 nan 0.000 0.461 506 A N -0.968 121.843 122.820 -0.015 0.000 1.898 506 A HA -0.144 4.175 4.320 -0.002 0.000 0.214 506 A C 2.044 179.626 177.584 -0.003 0.000 1.183 506 A CA 1.419 53.455 52.037 -0.002 0.000 0.622 506 A CB -0.459 18.547 19.000 0.011 0.000 0.824 506 A HN 0.637 nan 8.150 nan 0.000 0.444 507 E N -0.027 120.172 120.200 -0.002 0.000 2.085 507 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 507 E C 2.259 178.868 176.600 0.016 0.000 0.994 507 E CA 1.060 57.464 56.400 0.007 0.000 0.801 507 E CB -0.281 29.428 29.700 0.014 0.000 0.743 507 E HN 0.603 nan 8.360 nan 0.000 0.453 508 A N 0.647 123.475 122.820 0.013 0.000 1.969 508 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 508 A C 2.312 179.903 177.584 0.012 0.000 1.169 508 A CA 1.686 53.739 52.037 0.025 0.000 0.635 508 A CB -0.608 18.392 19.000 -0.001 0.000 0.810 508 A HN 0.161 nan 8.150 nan 0.000 0.445 509 T N 0.316 114.867 114.554 -0.005 0.000 2.812 509 T HA -0.067 4.281 4.350 -0.002 0.000 0.264 509 T C 1.685 176.382 174.700 -0.006 0.000 1.042 509 T CA 1.232 63.327 62.100 -0.009 0.000 1.140 509 T CB -0.296 68.566 68.868 -0.011 0.000 0.870 509 T HN 0.525 nan 8.240 nan 0.000 0.445 510 N N 1.195 119.892 118.700 -0.006 0.000 2.463 510 N HA 0.163 4.902 4.740 -0.002 0.000 0.181 510 N C 0.676 176.171 175.510 -0.025 0.000 1.078 510 N CA -0.081 52.961 53.050 -0.014 0.000 0.902 510 N CB 0.088 38.567 38.487 -0.013 0.000 0.970 510 N HN 0.328 nan 8.380 nan 0.000 0.451 511 A N 2.858 125.672 122.820 -0.011 0.000 2.445 511 A HA 0.238 4.557 4.320 -0.002 0.000 0.242 511 A C -1.937 175.620 177.584 -0.045 0.000 1.075 511 A CA -0.866 51.159 52.037 -0.021 0.000 0.777 511 A CB -0.124 18.900 19.000 0.040 0.000 1.013 511 A HN 0.031 nan 8.150 nan 0.000 0.493 512 P HA 0.290 nan 4.420 nan 0.000 0.272 512 P C -0.804 176.537 177.300 0.068 0.000 1.223 512 P CA -0.004 62.953 63.100 -0.239 0.000 0.784 512 P CB 0.685 31.900 31.700 -0.808 0.000 0.923 513 R N 1.238 121.866 120.500 0.214 0.000 2.711 513 R HA 0.684 5.022 4.340 -0.002 0.000 0.284 513 R C -0.246 176.384 176.300 0.551 0.000 0.968 513 R CA -0.628 55.678 56.100 0.343 0.000 0.924 513 R CB 1.304 31.672 30.300 0.113 0.000 1.162 513 R HN 0.499 nan 8.270 nan 0.000 0.465 514 F N -1.274 118.863 119.950 0.311 0.000 2.640 514 F HA 0.654 5.180 4.527 -0.002 0.000 0.324 514 F C -0.666 175.263 175.800 0.215 0.000 1.077 514 F CA -0.963 57.149 58.000 0.187 0.000 0.965 514 F CB 1.860 40.827 39.000 -0.056 0.000 1.351 514 F HN 0.412 nan 8.300 nan 0.000 0.487 515 H N 0.808 119.964 119.070 0.144 0.000 3.123 515 H HA 0.261 4.816 4.556 -0.003 0.000 0.346 515 H C -2.297 173.113 175.328 0.137 0.000 1.138 515 H CA -0.445 55.626 56.048 0.038 0.000 1.273 515 H CB 1.691 31.449 29.762 -0.007 0.000 1.926 515 H HN 0.964 nan 8.280 nan 0.000 0.524 516 H N 4.687 123.517 119.070 -0.400 0.000 2.924 516 H HA 0.121 4.676 4.556 -0.002 0.000 0.333 516 H C -0.503 174.583 175.328 -0.404 0.000 0.979 516 H CA -0.289 55.595 56.048 -0.274 0.000 1.326 516 H CB 1.550 31.293 29.762 -0.031 0.000 1.600 516 H HN 0.797 nan 8.280 nan 0.000 0.520 517 Q N 3.817 123.516 119.800 -0.167 0.000 2.201 517 Q HA 0.140 4.478 4.340 -0.002 0.000 0.236 517 Q C 0.533 176.751 176.000 0.363 0.000 0.857 517 Q CA -0.558 55.272 55.803 0.045 0.000 1.025 517 Q CB 0.543 29.322 28.738 0.069 0.000 1.124 517 Q HN 0.737 nan 8.270 nan 0.000 0.473 518 W N 0.850 122.320 121.300 0.283 0.000 0.649 518 W HA -0.341 4.319 4.660 -0.001 0.000 0.221 518 W C -1.336 175.285 176.519 0.169 0.000 1.002 518 W CA 1.540 58.998 57.345 0.188 0.000 0.879 518 W CB -1.180 28.321 29.460 0.069 0.000 1.806 518 W HN 0.251 nan 8.180 nan 0.000 0.496 519 L N 1.484 122.706 121.223 -0.002 0.000 2.381 519 L HA 0.449 4.788 4.340 -0.002 0.000 0.274 519 L C -1.983 174.865 176.870 -0.038 0.000 0.988 519 L CA -2.091 52.615 54.840 -0.224 0.000 0.824 519 L CB 1.677 43.440 42.059 -0.493 0.000 1.263 519 L HN -0.295 nan 8.230 nan 0.000 0.410 520 P HA 0.024 nan 4.420 nan 0.000 0.272 520 P C -0.837 176.406 177.300 -0.096 0.000 1.223 520 P CA -0.373 62.674 63.100 -0.089 0.000 0.784 520 P CB 0.601 32.267 31.700 -0.058 0.000 0.923 521 D N 2.024 122.381 120.400 -0.072 0.000 2.470 521 D HA 0.068 4.707 4.640 -0.002 0.000 0.226 521 D C -0.367 175.908 176.300 -0.041 0.000 1.196 521 D CA 0.052 54.075 54.000 0.037 0.000 0.979 521 D CB -0.470 40.358 40.800 0.047 0.000 1.059 521 D HN 0.428 nan 8.370 nan 0.000 0.515 522 E N 1.590 121.597 120.200 -0.321 0.000 2.372 522 E HA 0.275 4.623 4.350 -0.002 0.000 0.279 522 E C -1.308 174.999 176.600 -0.487 0.000 0.946 522 E CA -1.007 55.245 56.400 -0.246 0.000 0.769 522 E CB 0.993 30.615 29.700 -0.130 0.000 1.230 522 E HN 0.141 nan 8.360 nan 0.000 0.442 523 L N 3.141 124.284 121.223 -0.133 0.000 2.288 523 L HA 0.398 4.737 4.340 -0.002 0.000 0.283 523 L C -0.041 176.846 176.870 0.027 0.000 1.072 523 L CA -0.659 54.182 54.840 0.001 0.000 0.862 523 L CB 0.338 42.459 42.059 0.104 0.000 1.245 523 L HN 0.619 nan 8.230 nan 0.000 0.432 524 R N 4.393 124.929 120.500 0.060 0.000 2.389 524 R HA 0.489 4.827 4.340 -0.002 0.000 0.295 524 R C -1.013 175.405 176.300 0.197 0.000 1.075 524 R CA -0.296 55.880 56.100 0.127 0.000 1.005 524 R CB 1.020 31.429 30.300 0.182 0.000 0.987 524 R HN 0.505 nan 8.270 nan 0.000 0.452 525 V N -0.006 120.018 119.914 0.184 0.000 3.078 525 V HA 0.560 4.679 4.120 -0.002 0.000 0.311 525 V C -0.658 175.600 176.094 0.273 0.000 1.138 525 V CA -1.043 61.430 62.300 0.288 0.000 1.007 525 V CB 2.040 34.010 31.823 0.245 0.000 1.045 525 V HN 0.860 nan 8.190 nan 0.000 0.432 526 E N 0.718 121.130 120.200 0.353 0.000 2.267 526 E HA 0.465 4.813 4.350 -0.002 0.000 0.258 526 E C -0.754 175.942 176.600 0.160 0.000 1.074 526 E CA -1.016 55.495 56.400 0.186 0.000 0.915 526 E CB 1.252 31.021 29.700 0.115 0.000 1.186 526 E HN 0.676 nan 8.360 nan 0.000 0.439 527 K N -0.288 120.148 120.400 0.061 0.000 2.258 527 K HA 0.326 4.645 4.320 -0.002 0.000 0.264 527 K C 0.587 177.138 176.600 -0.083 0.000 1.007 527 K CA 0.614 56.916 56.287 0.025 0.000 0.941 527 K CB 0.613 33.117 32.500 0.008 0.000 0.966 527 K HN 0.770 nan 8.250 nan 0.000 0.480 528 G N 1.222 109.956 108.800 -0.110 0.000 2.367 528 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.181 528 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.181 528 G C -0.521 174.168 174.900 -0.353 0.000 1.000 528 G CA -0.752 44.192 45.100 -0.261 0.000 0.693 528 G HN 0.380 nan 8.290 nan 0.000 0.480 529 F N 2.203 122.164 119.950 0.018 0.000 2.385 529 F HA 0.730 5.256 4.527 -0.003 0.000 0.336 529 F C 1.109 176.905 175.800 -0.008 0.000 1.100 529 F CA -0.329 57.672 58.000 0.001 0.000 1.116 529 F CB 1.829 40.826 39.000 -0.004 0.000 1.166 529 F HN 0.032 nan 8.300 nan 0.000 0.511 530 S N 3.286 119.088 115.700 0.170 0.000 2.560 530 S HA 0.099 4.567 4.470 -0.002 0.000 0.284 530 S C -1.596 173.049 174.600 0.075 0.000 1.327 530 S CA -1.004 57.247 58.200 0.084 0.000 1.055 530 S CB 0.783 64.016 63.200 0.054 0.000 0.868 530 S HN 0.370 nan 8.310 nan 0.000 0.506 531 P HA -0.048 nan 4.420 nan 0.000 0.220 531 P C 0.661 177.974 177.300 0.021 0.000 1.148 531 P CA 0.860 63.981 63.100 0.035 0.000 0.803 531 P CB 0.100 31.815 31.700 0.025 0.000 0.782 532 D N -1.417 118.993 120.400 0.017 0.000 2.144 532 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 532 D C 1.767 178.065 176.300 -0.002 0.000 0.978 532 D CA 1.390 55.393 54.000 0.006 0.000 0.833 532 D CB -0.820 39.982 40.800 0.004 0.000 0.961 532 D HN 0.155 nan 8.370 nan 0.000 0.470 533 T N 1.470 116.027 114.554 0.004 0.000 2.737 533 T HA -0.019 4.330 4.350 -0.002 0.000 0.265 533 T C 2.261 176.932 174.700 -0.047 0.000 1.038 533 T CA 0.449 62.536 62.100 -0.022 0.000 1.144 533 T CB -0.207 68.659 68.868 -0.003 0.000 0.866 533 T HN 0.101 nan 8.240 nan 0.000 0.434 534 L N 0.872 122.081 121.223 -0.023 0.000 2.131 534 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 534 L C 2.665 179.516 176.870 -0.031 0.000 1.092 534 L CA 1.231 56.048 54.840 -0.038 0.000 0.759 534 L CB -0.498 41.564 42.059 0.004 0.000 0.903 534 L HN 0.240 nan 8.230 nan 0.000 0.435 535 K N 0.931 121.321 120.400 -0.017 0.000 2.057 535 K HA -0.164 4.154 4.320 -0.002 0.000 0.206 535 K C 2.149 178.736 176.600 -0.023 0.000 1.050 535 K CA 1.222 57.501 56.287 -0.014 0.000 0.935 535 K CB -0.040 32.455 32.500 -0.007 0.000 0.715 535 K HN 0.235 nan 8.250 nan 0.000 0.439 536 L N 0.934 122.139 121.223 -0.030 0.000 2.083 536 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 536 L C 2.394 179.236 176.870 -0.046 0.000 1.083 536 L CA 0.498 55.317 54.840 -0.035 0.000 0.752 536 L CB -0.365 41.670 42.059 -0.039 0.000 0.899 536 L HN 0.249 nan 8.230 nan 0.000 0.433 537 L N -0.093 121.091 121.223 -0.065 0.000 2.046 537 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 537 L C 2.475 179.318 176.870 -0.045 0.000 1.077 537 L CA 1.811 56.606 54.840 -0.076 0.000 0.747 537 L CB -1.036 40.951 42.059 -0.120 0.000 0.896 537 L HN 0.377 nan 8.230 nan 0.000 0.432 538 E N -0.338 119.841 120.200 -0.034 0.000 2.150 538 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 538 E C 2.208 178.800 176.600 -0.014 0.000 0.985 538 E CA 1.075 57.464 56.400 -0.018 0.000 0.814 538 E CB -0.013 29.679 29.700 -0.012 0.000 0.752 538 E HN 0.464 nan 8.360 nan 0.000 0.466 539 A N 1.332 124.142 122.820 -0.017 0.000 2.015 539 A HA -0.148 4.170 4.320 -0.002 0.000 0.219 539 A C 1.806 179.382 177.584 -0.014 0.000 1.163 539 A CA 1.038 53.067 52.037 -0.014 0.000 0.646 539 A CB -0.124 18.868 19.000 -0.014 0.000 0.806 539 A HN 0.024 nan 8.150 nan 0.000 0.448 540 K N -1.556 118.832 120.400 -0.020 0.000 2.432 540 K HA 0.157 4.475 4.320 -0.002 0.000 0.196 540 K C 1.112 177.705 176.600 -0.012 0.000 1.038 540 K CA 0.546 56.822 56.287 -0.019 0.000 0.986 540 K CB -0.017 32.465 32.500 -0.029 0.000 0.782 540 K HN 0.645 nan 8.250 nan 0.000 0.485 541 G N 0.651 109.446 108.800 -0.008 0.000 2.184 541 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.206 541 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.206 541 G C -0.187 174.720 174.900 0.012 0.000 0.995 541 G CA -0.510 44.590 45.100 0.002 0.000 0.651 541 G HN 0.115 nan 8.290 nan 0.000 0.511 542 Q N 0.581 120.386 119.800 0.008 0.000 2.352 542 Q HA 0.331 4.670 4.340 -0.002 0.000 0.260 542 Q C 0.037 176.054 176.000 0.029 0.000 0.976 542 Q CA 0.252 56.073 55.803 0.030 0.000 0.881 542 Q CB 0.847 29.591 28.738 0.010 0.000 1.235 542 Q HN 0.209 nan 8.270 nan 0.000 0.419 543 K N 2.365 122.795 120.400 0.051 0.000 2.231 543 K HA 0.252 4.571 4.320 -0.002 0.000 0.255 543 K C -0.589 176.020 176.600 0.016 0.000 1.108 543 K CA -0.480 55.824 56.287 0.028 0.000 0.997 543 K CB 0.251 32.768 32.500 0.028 0.000 1.549 543 K HN 0.290 nan 8.250 nan 0.000 0.419 544 V N 1.911 121.830 119.914 0.007 0.000 2.572 544 V HA 0.230 4.348 4.120 -0.002 0.000 0.291 544 V C 0.498 176.600 176.094 0.014 0.000 1.039 544 V CA -0.433 61.870 62.300 0.004 0.000 1.055 544 V CB 0.802 32.621 31.823 -0.007 0.000 0.969 544 V HN 0.678 nan 8.190 nan 0.000 0.482 545 A N 5.934 128.768 122.820 0.023 0.000 2.375 545 A HA 0.682 5.001 4.320 -0.002 0.000 0.291 545 A C -0.917 176.699 177.584 0.054 0.000 1.160 545 A CA -0.587 51.468 52.037 0.030 0.000 0.747 545 A CB 0.973 19.983 19.000 0.017 0.000 1.170 545 A HN 0.799 nan 8.150 nan 0.000 0.458 546 L N 2.971 124.228 121.223 0.057 0.000 2.369 546 L HA 0.487 4.825 4.340 -0.002 0.000 0.279 546 L C 0.031 176.938 176.870 0.061 0.000 1.108 546 L CA 0.931 55.815 54.840 0.074 0.000 0.852 546 L CB -0.063 42.036 42.059 0.067 0.000 1.169 546 L HN 0.728 nan 8.230 nan 0.000 0.452 547 K N 2.999 123.441 120.400 0.071 0.000 2.263 547 K HA 0.348 4.667 4.320 -0.002 0.000 0.249 547 K C -0.960 175.669 176.600 0.049 0.000 1.076 547 K CA -1.074 55.245 56.287 0.053 0.000 0.884 547 K CB 1.188 33.718 32.500 0.049 0.000 1.394 547 K HN 0.592 nan 8.250 nan 0.000 0.476 548 E N 0.830 121.051 120.200 0.035 0.000 2.459 548 E HA 0.034 4.383 4.350 -0.002 0.000 0.264 548 E C -0.615 176.000 176.600 0.025 0.000 1.055 548 E CA -0.205 56.211 56.400 0.026 0.000 0.957 548 E CB 0.632 30.344 29.700 0.021 0.000 0.952 548 E HN 0.545 nan 8.360 nan 0.000 0.448 549 A N 4.491 127.322 122.820 0.018 0.000 2.520 549 A HA 0.128 4.446 4.320 -0.002 0.000 0.235 549 A C -0.047 177.536 177.584 -0.002 0.000 1.065 549 A CA 0.541 52.586 52.037 0.013 0.000 0.764 549 A CB 0.147 19.150 19.000 0.005 0.000 1.002 549 A HN 0.675 nan 8.150 nan 0.000 0.502 550 M N 2.084 121.679 119.600 -0.008 0.000 2.227 550 M HA 0.539 5.017 4.480 -0.002 0.000 0.335 550 M C 0.630 176.904 176.300 -0.044 0.000 1.053 550 M CA 0.635 55.910 55.300 -0.041 0.000 0.973 550 M CB 1.621 34.181 32.600 -0.067 0.000 1.623 550 M HN 1.458 nan 8.290 nan 0.000 0.434 551 G N 1.809 110.577 108.800 -0.054 0.000 2.828 551 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.463 551 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.463 551 G C -0.582 174.302 174.900 -0.027 0.000 1.394 551 G CA -0.242 44.828 45.100 -0.050 0.000 0.862 551 G HN 0.791 nan 8.290 nan 0.000 0.540 552 S N -0.214 115.475 115.700 -0.019 0.000 2.479 552 S HA 0.578 5.046 4.470 -0.002 0.000 0.169 552 S C 0.166 174.776 174.600 0.017 0.000 1.181 552 S CA 0.823 59.026 58.200 0.004 0.000 1.169 552 S CB -0.288 62.922 63.200 0.017 0.000 1.384 552 S HN 2.019 nan 8.310 nan 0.000 0.412 553 T N 2.256 116.808 114.554 -0.003 0.000 2.884 553 T HA 0.538 4.886 4.350 -0.002 0.000 0.298 553 T C -0.486 174.239 174.700 0.043 0.000 0.998 553 T CA -0.461 61.633 62.100 -0.009 0.000 1.124 553 T CB 0.981 69.823 68.868 -0.043 0.000 0.931 553 T HN 0.446 nan 8.240 nan 0.000 0.531 554 Q N 2.416 122.280 119.800 0.107 0.000 2.397 554 Q HA 0.438 4.776 4.340 -0.002 0.000 0.260 554 Q C -1.034 175.046 176.000 0.133 0.000 1.002 554 Q CA -0.456 55.427 55.803 0.133 0.000 0.716 554 Q CB 1.983 30.834 28.738 0.189 0.000 1.258 554 Q HN 0.871 nan 8.270 nan 0.000 0.477 555 S N 2.096 117.828 115.700 0.054 0.000 2.599 555 S HA 0.753 5.222 4.470 -0.002 0.000 0.294 555 S C -0.239 174.363 174.600 0.003 0.000 1.094 555 S CA -0.781 57.431 58.200 0.019 0.000 0.931 555 S CB 1.770 64.946 63.200 -0.041 0.000 1.093 555 S HN 0.391 nan 8.310 nan 0.000 0.488 556 I N 1.896 122.455 120.570 -0.019 0.000 2.534 556 I HA 0.420 4.588 4.170 -0.002 0.000 0.288 556 I C -0.702 175.370 176.117 -0.076 0.000 1.077 556 I CA -0.645 60.643 61.300 -0.021 0.000 1.051 556 I CB 1.709 39.708 38.000 -0.001 0.000 1.234 556 I HN 0.737 nan 8.210 nan 0.000 0.425 557 M N 6.393 125.955 119.600 -0.062 0.000 2.364 557 M HA 0.598 5.077 4.480 -0.002 0.000 0.334 557 M C -1.455 174.867 176.300 0.038 0.000 1.107 557 M CA -0.605 54.595 55.300 -0.167 0.000 0.988 557 M CB 1.789 34.222 32.600 -0.279 0.000 1.673 557 M HN 0.296 nan 8.290 nan 0.000 0.441 558 V N 4.764 124.693 119.914 0.025 0.000 2.350 558 V HA 0.518 4.637 4.120 -0.002 0.000 0.276 558 V C 0.842 177.106 176.094 0.284 0.000 1.028 558 V CA -0.703 61.690 62.300 0.154 0.000 0.860 558 V CB 0.749 32.645 31.823 0.122 0.000 0.990 558 V HN 1.013 nan 8.190 nan 0.000 0.453 559 G N 5.390 114.397 108.800 0.344 0.000 2.636 559 G HA2 0.313 4.271 3.960 -0.002 0.000 0.246 559 G HA3 0.313 4.271 3.960 -0.002 0.000 0.246 559 G C -0.856 174.179 174.900 0.226 0.000 1.216 559 G CA -0.788 44.528 45.100 0.361 0.000 0.854 559 G HN 0.611 nan 8.290 nan 0.000 0.572 560 P HA -0.007 nan 4.420 nan 0.000 0.234 560 P C -0.032 177.316 177.300 0.080 0.000 1.167 560 P CA 1.006 64.169 63.100 0.105 0.000 0.763 560 P CB 0.403 32.144 31.700 0.069 0.000 0.835 561 D N -1.437 119.018 120.400 0.091 0.000 2.431 561 D HA 0.281 4.919 4.640 -0.002 0.000 0.213 561 D C 1.468 177.792 176.300 0.040 0.000 1.130 561 D CA 0.615 54.649 54.000 0.058 0.000 0.834 561 D CB 0.157 40.990 40.800 0.056 0.000 0.985 561 D HN 0.121 nan 8.370 nan 0.000 0.504 562 G N 0.982 109.813 108.800 0.052 0.000 2.241 562 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.244 562 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.244 562 G C 0.387 175.275 174.900 -0.019 0.000 0.998 562 G CA 0.051 45.162 45.100 0.018 0.000 0.621 562 G HN 0.344 nan 8.290 nan 0.000 0.519 563 E N 0.882 121.069 120.200 -0.022 0.000 2.442 563 E HA 0.454 4.802 4.350 -0.002 0.000 0.262 563 E C 0.572 177.025 176.600 -0.246 0.000 1.004 563 E CA 0.049 56.355 56.400 -0.158 0.000 0.928 563 E CB 0.158 29.762 29.700 -0.161 0.000 0.937 563 E HN 0.428 nan 8.360 nan 0.000 0.446 564 L N 4.674 125.666 121.223 -0.384 0.000 2.317 564 L HA 0.423 4.762 4.340 -0.002 0.000 0.281 564 L C -0.881 175.665 176.870 -0.541 0.000 1.024 564 L CA -0.955 53.702 54.840 -0.306 0.000 0.810 564 L CB 0.880 42.836 42.059 -0.172 0.000 1.240 564 L HN 0.613 nan 8.230 nan 0.000 0.427 565 Y N 0.688 120.963 120.300 -0.041 0.000 2.361 565 Y HA 0.689 5.237 4.550 -0.003 0.000 0.337 565 Y C 0.512 176.381 175.900 -0.052 0.000 0.965 565 Y CA -0.721 57.354 58.100 -0.042 0.000 1.091 565 Y CB 2.311 40.743 38.460 -0.047 0.000 1.182 565 Y HN 0.574 nan 8.280 nan 0.000 0.450 566 G N 0.806 109.654 108.800 0.080 0.000 2.605 566 G HA2 0.830 4.789 3.960 -0.002 0.000 0.296 566 G HA3 0.830 4.789 3.960 -0.002 0.000 0.296 566 G C -1.766 173.155 174.900 0.035 0.000 1.304 566 G CA -1.077 44.047 45.100 0.040 0.000 0.941 566 G HN 0.808 nan 8.290 nan 0.000 0.475 567 A N 0.321 123.155 122.820 0.022 0.000 2.465 567 A HA 0.784 5.102 4.320 -0.002 0.000 0.292 567 A C -0.230 177.366 177.584 0.020 0.000 1.041 567 A CA -0.417 51.631 52.037 0.018 0.000 0.718 567 A CB 1.455 20.459 19.000 0.007 0.000 1.266 567 A HN 0.854 nan 8.150 nan 0.000 0.403 568 S N 0.429 116.142 115.700 0.021 0.000 2.730 568 S HA 0.508 4.977 4.470 -0.002 0.000 0.284 568 S C -0.526 174.084 174.600 0.016 0.000 1.153 568 S CA -0.452 57.763 58.200 0.024 0.000 0.995 568 S CB 0.962 64.176 63.200 0.023 0.000 1.058 568 S HN 0.772 nan 8.310 nan 0.000 0.552 569 D N 1.100 121.510 120.400 0.016 0.000 2.177 569 D HA 0.278 4.917 4.640 -0.002 0.000 0.247 569 D C -1.507 174.795 176.300 0.004 0.000 1.063 569 D CA -2.025 51.979 54.000 0.007 0.000 0.867 569 D CB 1.592 42.396 40.800 0.007 0.000 1.168 569 D HN 0.116 nan 8.370 nan 0.000 0.445 570 P HA -0.068 nan 4.420 nan 0.000 0.223 570 P C 0.881 178.179 177.300 -0.002 0.000 1.151 570 P CA 0.635 63.734 63.100 -0.002 0.000 0.787 570 P CB 0.491 32.187 31.700 -0.007 0.000 0.788 571 R N -0.298 120.200 120.500 -0.003 0.000 2.237 571 R HA 0.099 4.437 4.340 -0.002 0.000 0.219 571 R C 0.640 176.940 176.300 -0.001 0.000 1.080 571 R CA 0.569 56.667 56.100 -0.003 0.000 0.995 571 R CB -0.171 30.125 30.300 -0.005 0.000 0.875 571 R HN 0.097 nan 8.270 nan 0.000 0.462 572 S N 0.955 116.657 115.700 0.002 0.000 2.474 572 S HA 0.272 4.741 4.470 -0.002 0.000 0.321 572 S C -0.140 174.463 174.600 0.005 0.000 1.080 572 S CA -0.877 57.325 58.200 0.004 0.000 1.106 572 S CB 1.784 64.989 63.200 0.008 0.000 0.984 572 S HN 0.121 nan 8.310 nan 0.000 0.464 573 V N 0.529 120.445 119.914 0.004 0.000 2.953 573 V HA 0.526 4.644 4.120 -0.002 0.000 0.304 573 V C 0.319 176.416 176.094 0.005 0.000 1.073 573 V CA -0.496 61.807 62.300 0.005 0.000 1.064 573 V CB 0.408 32.235 31.823 0.006 0.000 1.047 573 V HN 0.882 nan 8.190 nan 0.000 0.478 574 D N 0.013 120.416 120.400 0.005 0.000 3.076 574 D HA -0.152 4.487 4.640 -0.002 0.000 0.218 574 D C 0.156 176.458 176.300 0.004 0.000 1.156 574 D CA 1.625 55.628 54.000 0.005 0.000 0.921 574 D CB -0.974 39.829 40.800 0.005 0.000 1.113 574 D HN 1.109 nan 8.370 nan 0.000 0.418 575 D N 0.345 120.749 120.400 0.007 0.000 2.466 575 D HA 0.655 5.294 4.640 -0.002 0.000 0.262 575 D C 0.253 176.558 176.300 0.008 0.000 1.177 575 D CA -0.689 53.316 54.000 0.009 0.000 1.035 575 D CB 1.284 42.095 40.800 0.017 0.000 1.105 575 D HN 0.149 nan 8.370 nan 0.000 0.551 576 L N -1.904 119.325 121.223 0.011 0.000 2.643 576 L HA 0.430 4.768 4.340 -0.002 0.000 0.256 576 L C -1.599 175.280 176.870 0.014 0.000 0.931 576 L CA -0.014 54.832 54.840 0.010 0.000 0.895 576 L CB 2.219 44.280 42.059 0.003 0.000 1.430 576 L HN 0.554 nan 8.230 nan 0.000 0.419 577 T N 3.357 117.921 114.554 0.016 0.000 2.812 577 T HA 0.962 5.311 4.350 -0.002 0.000 0.282 577 T C -0.738 173.971 174.700 0.016 0.000 0.990 577 T CA 0.027 62.139 62.100 0.020 0.000 0.960 577 T CB 1.457 70.339 68.868 0.023 0.000 0.948 577 T HN 0.903 nan 8.240 nan 0.000 0.438 578 A N 2.193 125.024 122.820 0.019 0.000 2.587 578 A HA 1.027 5.346 4.320 -0.002 0.000 0.293 578 A C -0.174 177.436 177.584 0.042 0.000 1.087 578 A CA -0.475 51.576 52.037 0.024 0.000 0.692 578 A CB 1.800 20.813 19.000 0.021 0.000 1.291 578 A HN 1.073 nan 8.150 nan 0.000 0.407 579 G N -1.229 107.606 108.800 0.059 0.000 2.846 579 G HA2 0.794 4.752 3.960 -0.002 0.000 0.299 579 G HA3 0.794 4.752 3.960 -0.002 0.000 0.299 579 G C -1.106 173.913 174.900 0.200 0.000 1.242 579 G CA 0.261 45.426 45.100 0.109 0.000 0.800 579 G HN 2.067 nan 8.290 nan 0.000 0.538 580 Y N 0.000 120.279 120.300 -0.034 0.000 2.660 580 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 580 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 580 Y CB 0.000 38.445 38.460 -0.024 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758