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 2z8j_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 0.000 174.711 174.700 0.018 0.000 1.109 391 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 391 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 392 T N 1.610 116.223 114.554 0.098 0.000 2.932 392 T HA 0.568 4.916 4.350 -0.003 0.000 0.318 392 T C -2.143 172.715 174.700 0.263 0.000 1.265 392 T CA -0.581 61.616 62.100 0.162 0.000 1.036 392 T CB 1.694 70.665 68.868 0.172 0.000 1.209 392 T HN 0.805 nan 8.240 nan 0.000 0.484 393 H N 2.988 122.139 119.070 0.134 0.000 2.637 393 H HA 0.631 5.185 4.556 -0.003 0.000 0.363 393 H C -1.694 173.716 175.328 0.138 0.000 1.131 393 H CA -0.460 55.626 56.048 0.064 0.000 1.183 393 H CB 1.601 31.354 29.762 -0.015 0.000 1.637 393 H HN 0.787 nan 8.280 nan 0.000 0.531 394 Y N 0.605 120.566 120.300 -0.565 0.000 2.562 394 Y HA 0.657 5.205 4.550 -0.002 0.000 0.345 394 Y C -1.373 174.314 175.900 -0.355 0.000 1.045 394 Y CA -0.935 57.011 58.100 -0.256 0.000 1.028 394 Y CB 1.352 39.719 38.460 -0.155 0.000 1.297 394 Y HN 0.387 nan 8.280 nan 0.000 0.463 395 S N 1.452 117.195 115.700 0.072 0.000 2.568 395 S HA 0.852 5.320 4.470 -0.003 0.000 0.293 395 S C -1.288 173.359 174.600 0.079 0.000 1.089 395 S CA -0.803 57.423 58.200 0.044 0.000 0.945 395 S CB 2.060 65.334 63.200 0.124 0.000 1.077 395 S HN 0.616 nan 8.310 nan 0.000 0.485 396 V N 1.805 121.745 119.914 0.043 0.000 2.888 396 V HA 0.686 4.804 4.120 -0.003 0.000 0.309 396 V C -1.127 174.978 176.094 0.017 0.000 1.114 396 V CA -0.647 61.680 62.300 0.044 0.000 0.940 396 V CB 2.057 33.917 31.823 0.062 0.000 1.021 396 V HN 0.690 nan 8.190 nan 0.000 0.426 397 V N 3.183 123.101 119.914 0.007 0.000 2.668 397 V HA 0.483 4.601 4.120 -0.003 0.000 0.304 397 V C -0.883 175.202 176.094 -0.016 0.000 1.071 397 V CA -0.657 61.639 62.300 -0.007 0.000 0.894 397 V CB 2.117 33.928 31.823 -0.020 0.000 1.008 397 V HN 1.110 nan 8.190 nan 0.000 0.425 398 D N 3.346 123.742 120.400 -0.007 0.000 2.478 398 D HA 0.298 4.936 4.640 -0.003 0.000 0.263 398 D C 1.101 177.381 176.300 -0.034 0.000 1.153 398 D CA -0.688 53.310 54.000 -0.003 0.000 1.038 398 D CB 0.833 41.650 40.800 0.029 0.000 1.120 398 D HN 0.518 nan 8.370 nan 0.000 0.564 399 K N -0.799 119.585 120.400 -0.027 0.000 2.211 399 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 399 K C 0.303 176.891 176.600 -0.020 0.000 1.047 399 K CA 1.275 57.535 56.287 -0.045 0.000 0.935 399 K CB -0.261 32.241 32.500 0.004 0.000 0.728 399 K HN 0.230 nan 8.250 nan 0.000 0.452 400 D N 0.232 120.631 120.400 -0.001 0.000 2.355 400 D HA 0.047 4.685 4.640 -0.003 0.000 0.218 400 D C 1.023 177.324 176.300 0.001 0.000 1.004 400 D CA 1.044 55.046 54.000 0.003 0.000 0.880 400 D CB 0.653 41.459 40.800 0.010 0.000 0.911 400 D HN 0.555 nan 8.370 nan 0.000 0.528 401 G N 0.965 109.762 108.800 -0.005 0.000 2.141 401 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.242 401 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.242 401 G C 0.197 175.101 174.900 0.007 0.000 0.982 401 G CA -0.433 44.668 45.100 0.001 0.000 0.662 401 G HN 0.194 nan 8.290 nan 0.000 0.527 402 N N 0.799 119.502 118.700 0.006 0.000 2.503 402 N HA 0.617 5.355 4.740 -0.003 0.000 0.267 402 N C 0.228 175.741 175.510 0.006 0.000 1.214 402 N CA 0.949 54.003 53.050 0.007 0.000 0.959 402 N CB 1.558 40.049 38.487 0.008 0.000 1.142 402 N HN 0.937 nan 8.380 nan 0.000 0.455 403 A N 0.887 123.710 122.820 0.004 0.000 2.515 403 A HA 0.691 5.009 4.320 -0.003 0.000 0.298 403 A C -1.063 176.515 177.584 -0.009 0.000 1.059 403 A CA -0.563 51.475 52.037 0.001 0.000 0.698 403 A CB 1.387 20.391 19.000 0.007 0.000 1.289 403 A HN 0.335 nan 8.150 nan 0.000 0.404 404 V N 0.352 120.255 119.914 -0.019 0.000 2.808 404 V HA 0.795 4.913 4.120 -0.003 0.000 0.308 404 V C -0.102 175.937 176.094 -0.092 0.000 1.099 404 V CA -0.163 62.105 62.300 -0.052 0.000 0.920 404 V CB 1.847 33.639 31.823 -0.052 0.000 1.014 404 V HN 1.620 nan 8.190 nan 0.000 0.425 405 A N 3.921 126.665 122.820 -0.128 0.000 2.343 405 A HA 0.907 5.226 4.320 -0.003 0.000 0.308 405 A C -1.203 176.163 177.584 -0.362 0.000 1.092 405 A CA -0.548 51.386 52.037 -0.172 0.000 0.751 405 A CB 1.723 20.768 19.000 0.075 0.000 1.203 405 A HN 0.734 nan 8.150 nan 0.000 0.452 406 V N 2.151 121.559 119.914 -0.843 0.000 2.531 406 V HA 0.631 4.749 4.120 -0.003 0.000 0.301 406 V C -0.253 175.352 176.094 -0.815 0.000 1.034 406 V CA -0.361 61.427 62.300 -0.854 0.000 0.865 406 V CB 2.068 33.158 31.823 -1.221 0.000 0.995 406 V HN 0.907 nan 8.190 nan 0.000 0.424 407 T N 5.634 120.017 114.554 -0.285 0.000 2.815 407 T HA 0.654 5.002 4.350 -0.003 0.000 0.289 407 T C -0.862 173.900 174.700 0.103 0.000 1.000 407 T CA -0.388 61.705 62.100 -0.011 0.000 0.958 407 T CB 0.600 69.544 68.868 0.128 0.000 0.944 407 T HN 0.722 nan 8.240 nan 0.000 0.442 408 Y N 0.060 120.338 120.300 -0.037 0.000 2.644 408 Y HA 0.888 5.436 4.550 -0.002 0.000 0.338 408 Y C -0.512 175.393 175.900 0.009 0.000 1.119 408 Y CA -1.121 56.974 58.100 -0.008 0.000 1.060 408 Y CB 2.166 40.632 38.460 0.011 0.000 1.294 408 Y HN 0.610 nan 8.280 nan 0.000 0.472 409 T N 0.391 114.897 114.554 -0.081 0.000 2.686 409 T HA 0.289 4.637 4.350 -0.003 0.000 0.308 409 T C -1.099 173.518 174.700 -0.139 0.000 1.667 409 T CA -0.722 61.275 62.100 -0.171 0.000 0.987 409 T CB 1.384 70.220 68.868 -0.054 0.000 1.652 409 T HN 0.828 nan 8.240 nan 0.000 0.496 410 L N 1.957 123.110 121.223 -0.116 0.000 2.693 410 L HA 0.368 4.707 4.340 -0.003 0.000 0.235 410 L C 1.229 178.089 176.870 -0.016 0.000 1.127 410 L CA 0.409 55.211 54.840 -0.062 0.000 0.914 410 L CB -0.115 41.909 42.059 -0.058 0.000 1.193 410 L HN 0.869 nan 8.230 nan 0.000 0.502 411 N N -0.237 118.461 118.700 -0.003 0.000 3.201 411 N HA -0.204 4.535 4.740 -0.003 0.000 0.239 411 N C 0.436 175.992 175.510 0.077 0.000 0.491 411 N CA 1.879 54.967 53.050 0.063 0.000 2.117 411 N CB -1.129 37.398 38.487 0.066 0.000 1.713 411 N HN 0.233 nan 8.380 nan 0.000 0.325 412 T N -0.855 113.729 114.554 0.050 0.000 2.766 412 T HA 0.479 4.828 4.350 -0.003 0.000 0.295 412 T C 0.205 174.900 174.700 -0.009 0.000 1.024 412 T CA 0.532 62.650 62.100 0.028 0.000 1.018 412 T CB 0.258 69.125 68.868 -0.002 0.000 1.002 412 T HN 0.510 nan 8.240 nan 0.000 0.532 413 T N 2.493 117.025 114.554 -0.037 0.000 2.792 413 T HA 0.175 4.523 4.350 -0.003 0.000 0.286 413 T C 0.073 174.739 174.700 -0.057 0.000 0.970 413 T CA 0.218 62.213 62.100 -0.175 0.000 1.187 413 T CB -1.005 67.761 68.868 -0.171 0.000 0.915 413 T HN 0.646 nan 8.240 nan 0.000 0.529 414 F N 0.593 120.533 119.950 -0.017 0.000 2.794 414 F HA -0.240 4.286 4.527 -0.003 0.000 0.335 414 F C 1.639 177.427 175.800 -0.019 0.000 0.653 414 F CA 1.223 59.211 58.000 -0.020 0.000 1.266 414 F CB -2.308 36.684 39.000 -0.014 0.000 1.666 414 F HN 1.165 nan 8.300 nan 0.000 0.314 415 G N 0.561 109.421 108.800 0.101 0.000 2.611 415 G HA2 -0.410 3.548 3.960 -0.003 0.000 0.301 415 G HA3 -0.410 3.548 3.960 -0.003 0.000 0.301 415 G C 1.013 175.958 174.900 0.075 0.000 1.233 415 G CA 1.718 46.857 45.100 0.065 0.000 0.993 415 G HN 1.232 nan 8.290 nan 0.000 0.553 416 T N -1.088 113.500 114.554 0.056 0.000 3.085 416 T HA 0.382 4.730 4.350 -0.003 0.000 0.263 416 T C 2.579 177.305 174.700 0.043 0.000 1.127 416 T CA 1.697 63.822 62.100 0.042 0.000 1.103 416 T CB -0.128 68.758 68.868 0.030 0.000 0.921 416 T HN 2.780 nan 8.240 nan 0.000 0.510 417 G N 1.368 110.206 108.800 0.064 0.000 2.148 417 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.254 417 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.254 417 G C -0.009 174.893 174.900 0.004 0.000 0.981 417 G CA 0.157 45.275 45.100 0.031 0.000 0.670 417 G HN 0.677 nan 8.290 nan 0.000 0.528 418 I N 1.087 121.667 120.570 0.017 0.000 2.315 418 I HA 0.396 4.564 4.170 -0.003 0.000 0.291 418 I C 0.616 176.740 176.117 0.012 0.000 1.006 418 I CA -1.013 60.292 61.300 0.008 0.000 1.265 418 I CB 1.675 39.681 38.000 0.012 0.000 1.387 418 I HN -0.130 nan 8.210 nan 0.000 0.475 419 V N 5.950 125.866 119.914 0.004 0.000 2.498 419 V HA 0.301 4.420 4.120 -0.003 0.000 0.279 419 V C 0.771 176.869 176.094 0.008 0.000 1.048 419 V CA -0.605 61.699 62.300 0.007 0.000 0.967 419 V CB 1.498 33.321 31.823 0.000 0.000 0.988 419 V HN 0.853 nan 8.190 nan 0.000 0.473 420 A N 5.088 127.915 122.820 0.012 0.000 2.544 420 A HA 0.581 4.900 4.320 -0.003 0.000 0.301 420 A C 1.260 178.849 177.584 0.009 0.000 1.368 420 A CA 0.525 52.569 52.037 0.011 0.000 1.045 420 A CB -1.045 17.963 19.000 0.015 0.000 1.129 420 A HN 1.776 nan 8.150 nan 0.000 0.540 421 G N 1.969 110.772 108.800 0.006 0.000 2.634 421 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.309 421 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.309 421 G C 0.498 175.400 174.900 0.003 0.000 1.265 421 G CA 0.539 45.642 45.100 0.004 0.000 0.998 421 G HN 0.663 nan 8.290 nan 0.000 0.551 422 E N 1.334 121.536 120.200 0.004 0.000 2.437 422 E HA 0.219 4.567 4.350 -0.003 0.000 0.195 422 E C 2.334 178.938 176.600 0.005 0.000 1.029 422 E CA 0.893 57.295 56.400 0.003 0.000 0.948 422 E CB 0.273 29.974 29.700 0.003 0.000 1.082 422 E HN 0.584 nan 8.360 nan 0.000 0.456 423 S N -0.741 114.964 115.700 0.008 0.000 2.436 423 S HA 0.042 4.510 4.470 -0.003 0.000 0.228 423 S C 1.752 176.358 174.600 0.011 0.000 1.014 423 S CA 0.795 59.001 58.200 0.010 0.000 0.950 423 S CB -0.009 63.198 63.200 0.013 0.000 0.784 423 S HN 0.277 nan 8.310 nan 0.000 0.504 424 G N 0.958 109.764 108.800 0.010 0.000 2.159 424 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.256 424 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.256 424 G C -0.016 174.894 174.900 0.016 0.000 0.977 424 G CA 0.215 45.321 45.100 0.011 0.000 0.652 424 G HN 0.521 nan 8.290 nan 0.000 0.531 425 I N 1.525 122.105 120.570 0.017 0.000 2.315 425 I HA 0.385 4.553 4.170 -0.003 0.000 0.291 425 I C 1.102 177.233 176.117 0.023 0.000 1.006 425 I CA -0.899 60.414 61.300 0.022 0.000 1.265 425 I CB 1.008 39.021 38.000 0.021 0.000 1.387 425 I HN 0.004 nan 8.210 nan 0.000 0.475 426 L N 6.625 127.867 121.223 0.031 0.000 2.426 426 L HA 0.249 4.587 4.340 -0.003 0.000 0.271 426 L C 0.015 176.904 176.870 0.030 0.000 1.169 426 L CA -0.216 54.648 54.840 0.040 0.000 0.836 426 L CB 0.616 42.719 42.059 0.074 0.000 1.112 426 L HN 0.358 nan 8.230 nan 0.000 0.465 427 L N 3.023 124.264 121.223 0.031 0.000 2.309 427 L HA 0.293 4.631 4.340 -0.003 0.000 0.282 427 L C 0.094 176.980 176.870 0.027 0.000 1.036 427 L CA -0.802 54.053 54.840 0.026 0.000 0.806 427 L CB 1.550 43.624 42.059 0.025 0.000 1.220 427 L HN 0.677 nan 8.230 nan 0.000 0.429 428 N N 1.129 119.841 118.700 0.019 0.000 2.399 428 N HA 0.053 4.791 4.740 -0.003 0.000 0.250 428 N C -0.282 175.243 175.510 0.025 0.000 1.272 428 N CA -0.515 52.545 53.050 0.016 0.000 0.928 428 N CB 0.320 38.811 38.487 0.007 0.000 1.158 428 N HN 0.587 nan 8.380 nan 0.000 0.463 429 N N -0.846 117.869 118.700 0.025 0.000 2.598 429 N HA 0.101 4.840 4.740 -0.003 0.000 0.309 429 N C -0.075 175.451 175.510 0.028 0.000 1.645 429 N CA -0.413 52.654 53.050 0.029 0.000 0.936 429 N CB 0.957 39.459 38.487 0.024 0.000 1.323 429 N HN 0.611 nan 8.380 nan 0.000 0.497 430 Q N 0.128 119.941 119.800 0.021 0.000 2.291 430 Q HA 0.184 4.522 4.340 -0.003 0.000 0.205 430 Q C 1.436 177.426 176.000 -0.017 0.000 0.970 430 Q CA 1.072 56.873 55.803 -0.004 0.000 0.876 430 Q CB -0.034 28.687 28.738 -0.028 0.000 0.935 430 Q HN 0.349 nan 8.270 nan 0.000 0.455 431 M N -0.206 119.429 119.600 0.058 0.000 2.337 431 M HA -0.177 4.301 4.480 -0.003 0.000 0.261 431 M C 1.076 177.484 176.300 0.179 0.000 1.067 431 M CA 1.283 56.691 55.300 0.180 0.000 1.074 431 M CB -0.831 31.887 32.600 0.198 0.000 1.395 431 M HN 0.198 nan 8.290 nan 0.000 0.431 432 D N 0.344 120.795 120.400 0.085 0.000 2.363 432 D HA -0.110 4.529 4.640 -0.003 0.000 0.220 432 D C 1.099 177.441 176.300 0.070 0.000 0.994 432 D CA 0.629 54.672 54.000 0.072 0.000 0.890 432 D CB 0.181 40.990 40.800 0.016 0.000 0.906 432 D HN 0.174 nan 8.370 nan 0.000 0.530 433 D N -0.733 119.679 120.400 0.020 0.000 2.347 433 D HA -0.017 4.621 4.640 -0.003 0.000 0.213 433 D C 0.132 176.426 176.300 -0.009 0.000 0.985 433 D CA 0.181 54.181 54.000 0.001 0.000 0.879 433 D CB 0.089 40.846 40.800 -0.072 0.000 0.919 433 D HN 0.189 nan 8.370 nan 0.000 0.526 434 F N 0.740 120.723 119.950 0.055 0.000 2.399 434 F HA 0.108 4.634 4.527 -0.003 0.000 0.313 434 F C 1.306 177.133 175.800 0.045 0.000 1.202 434 F CA -0.768 57.259 58.000 0.045 0.000 1.192 434 F CB 0.667 39.688 39.000 0.035 0.000 1.256 434 F HN -0.395 nan 8.300 nan 0.000 0.558 435 S N 1.321 117.198 115.700 0.294 0.000 2.411 435 S HA 0.447 4.916 4.470 -0.003 0.000 0.304 435 S C 0.842 175.513 174.600 0.119 0.000 1.098 435 S CA -0.291 58.006 58.200 0.163 0.000 1.068 435 S CB 0.174 63.452 63.200 0.130 0.000 1.032 435 S HN 0.736 nan 8.310 nan 0.000 0.511 436 A N 4.970 127.851 122.820 0.102 0.000 2.019 436 A HA 0.088 4.406 4.320 -0.003 0.000 0.219 436 A C 1.022 178.627 177.584 0.034 0.000 1.164 436 A CA 1.136 53.210 52.037 0.061 0.000 0.644 436 A CB -0.082 18.952 19.000 0.055 0.000 0.805 436 A HN 0.728 nan 8.150 nan 0.000 0.449 437 K N -0.708 119.717 120.400 0.042 0.000 2.571 437 K HA 0.364 4.682 4.320 -0.003 0.000 0.252 437 K C -3.348 173.276 176.600 0.041 0.000 0.956 437 K CA -1.988 54.317 56.287 0.031 0.000 0.822 437 K CB 1.693 34.207 32.500 0.024 0.000 1.286 437 K HN -0.183 nan 8.250 nan 0.000 0.439 438 P HA 0.000 nan 4.420 nan 0.000 0.260 438 P C 0.450 177.778 177.300 0.047 0.000 1.172 438 P CA 1.570 64.698 63.100 0.047 0.000 0.760 438 P CB 0.643 32.367 31.700 0.039 0.000 0.773 439 G N 1.549 110.385 108.800 0.060 0.000 2.241 439 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.244 439 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.244 439 G C 0.044 174.970 174.900 0.043 0.000 0.998 439 G CA -0.093 45.039 45.100 0.053 0.000 0.621 439 G HN 0.528 nan 8.290 nan 0.000 0.519 440 V N 3.960 123.900 119.914 0.043 0.000 2.432 440 V HA 0.517 4.635 4.120 -0.003 0.000 0.275 440 V C -1.135 174.988 176.094 0.048 0.000 1.043 440 V CA -1.274 61.047 62.300 0.036 0.000 0.925 440 V CB 1.419 33.260 31.823 0.030 0.000 0.985 440 V HN 0.314 nan 8.190 nan 0.000 0.466 441 P HA 0.186 nan 4.420 nan 0.000 0.275 441 P C -0.536 176.790 177.300 0.042 0.000 1.228 441 P CA -0.318 62.813 63.100 0.053 0.000 0.786 441 P CB 1.030 32.755 31.700 0.042 0.000 0.927 442 N N 0.271 119.004 118.700 0.054 0.000 2.531 442 N HA 0.089 4.828 4.740 -0.003 0.000 0.301 442 N C 1.175 176.658 175.510 -0.045 0.000 1.310 442 N CA -0.997 52.065 53.050 0.020 0.000 0.949 442 N CB -0.100 38.417 38.487 0.050 0.000 1.111 442 N HN 0.048 nan 8.380 nan 0.000 0.565 443 V N -0.526 119.292 119.914 -0.161 0.000 2.469 443 V HA -0.230 3.888 4.120 -0.003 0.000 0.251 443 V C 0.783 176.656 176.094 -0.368 0.000 1.064 443 V CA 1.567 63.674 62.300 -0.323 0.000 1.066 443 V CB -1.129 30.380 31.823 -0.523 0.000 0.667 443 V HN 0.604 nan 8.190 nan 0.000 0.461 444 Y N 0.397 120.710 120.300 0.021 0.000 2.466 444 Y HA 0.474 5.022 4.550 -0.002 0.000 0.272 444 Y C 1.826 177.750 175.900 0.041 0.000 1.169 444 Y CA 0.183 58.297 58.100 0.023 0.000 1.285 444 Y CB -0.133 38.340 38.460 0.020 0.000 1.078 444 Y HN 0.328 nan 8.280 nan 0.000 0.523 445 G N 0.399 109.275 108.800 0.126 0.000 2.143 445 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.249 445 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.249 445 G C -0.016 174.965 174.900 0.135 0.000 0.981 445 G CA -0.069 45.094 45.100 0.106 0.000 0.665 445 G HN 0.266 nan 8.290 nan 0.000 0.528 446 L N 0.676 121.999 121.223 0.166 0.000 2.371 446 L HA 0.632 4.970 4.340 -0.003 0.000 0.272 446 L C 1.047 178.001 176.870 0.140 0.000 1.124 446 L CA -0.885 54.054 54.840 0.166 0.000 0.816 446 L CB 1.445 43.609 42.059 0.175 0.000 1.129 446 L HN 0.233 nan 8.230 nan 0.000 0.448 447 V N -0.265 119.740 119.914 0.151 0.000 2.919 447 V HA 1.059 5.177 4.120 -0.003 0.000 0.316 447 V C 0.017 176.193 176.094 0.136 0.000 1.077 447 V CA -0.296 62.086 62.300 0.137 0.000 0.977 447 V CB 1.527 33.435 31.823 0.142 0.000 1.039 447 V HN 0.827 nan 8.190 nan 0.000 0.441 448 G N -0.228 108.643 108.800 0.119 0.000 2.749 448 G HA2 0.851 4.809 3.960 -0.003 0.000 0.300 448 G HA3 0.851 4.809 3.960 -0.003 0.000 0.300 448 G C -0.421 174.536 174.900 0.094 0.000 1.352 448 G CA -0.117 45.049 45.100 0.110 0.000 0.789 448 G HN 1.361 nan 8.290 nan 0.000 0.509 449 G N -1.478 107.372 108.800 0.083 0.000 3.354 449 G HA2 0.431 4.389 3.960 -0.003 0.000 0.174 449 G HA3 0.431 4.389 3.960 -0.003 0.000 0.174 449 G C -0.113 174.821 174.900 0.056 0.000 1.140 449 G CA 0.411 45.551 45.100 0.065 0.000 0.897 449 G HN 0.364 nan 8.290 nan 0.000 0.685 450 D N 0.701 121.127 120.400 0.044 0.000 2.234 450 D HA 0.043 4.682 4.640 -0.003 0.000 0.205 450 D C 2.537 178.863 176.300 0.044 0.000 0.962 450 D CA 1.053 55.074 54.000 0.033 0.000 0.855 450 D CB 0.025 40.840 40.800 0.023 0.000 0.951 450 D HN 0.295 nan 8.370 nan 0.000 0.500 451 A N 0.950 123.802 122.820 0.053 0.000 1.933 451 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 451 A C 1.780 179.421 177.584 0.095 0.000 1.175 451 A CA 1.104 53.178 52.037 0.061 0.000 0.628 451 A CB -0.441 18.590 19.000 0.051 0.000 0.814 451 A HN 0.212 nan 8.150 nan 0.000 0.444 452 N N -0.801 117.970 118.700 0.118 0.000 2.282 452 N HA 0.384 5.123 4.740 -0.003 0.000 0.240 452 N C 0.067 175.729 175.510 0.254 0.000 1.182 452 N CA 0.114 53.285 53.050 0.201 0.000 0.874 452 N CB 0.162 38.749 38.487 0.168 0.000 1.126 452 N HN 0.403 nan 8.380 nan 0.000 0.516 453 A N 0.445 123.334 122.820 0.114 0.000 2.332 453 A HA 0.349 4.667 4.320 -0.003 0.000 0.258 453 A C 0.448 177.890 177.584 -0.238 0.000 1.087 453 A CA -0.268 51.772 52.037 0.004 0.000 0.802 453 A CB 0.691 19.678 19.000 -0.022 0.000 1.042 453 A HN 0.075 nan 8.150 nan 0.000 0.489 454 V N 1.111 120.760 119.914 -0.442 0.000 2.599 454 V HA 0.445 4.563 4.120 -0.003 0.000 0.300 454 V C 0.997 176.756 176.094 -0.559 0.000 1.034 454 V CA 1.187 62.938 62.300 -0.916 0.000 1.115 454 V CB 0.312 31.820 31.823 -0.525 0.000 0.934 454 V HN 1.215 nan 8.190 nan 0.000 0.485 455 G N 5.659 114.102 108.800 -0.595 0.000 2.742 455 G HA2 0.642 4.600 3.960 -0.003 0.000 0.296 455 G HA3 0.642 4.600 3.960 -0.003 0.000 0.296 455 G C -3.144 171.671 174.900 -0.142 0.000 1.436 455 G CA -1.098 43.853 45.100 -0.248 0.000 0.928 455 G HN 0.531 nan 8.290 nan 0.000 0.520 456 P HA 0.060 nan 4.420 nan 0.000 0.265 456 P C 0.021 177.334 177.300 0.021 0.000 1.193 456 P CA 0.158 63.248 63.100 -0.017 0.000 0.765 456 P CB 0.633 32.324 31.700 -0.014 0.000 0.823 457 N N -1.150 117.579 118.700 0.049 0.000 2.732 457 N HA -0.202 4.537 4.740 -0.003 0.000 0.250 457 N C 0.185 175.752 175.510 0.095 0.000 1.097 457 N CA 1.244 54.333 53.050 0.065 0.000 0.812 457 N CB -1.251 37.261 38.487 0.042 0.000 1.148 457 N HN 0.613 nan 8.380 nan 0.000 0.572 458 K N 1.147 121.632 120.400 0.141 0.000 2.172 458 K HA 0.275 4.594 4.320 -0.003 0.000 0.276 458 K C -0.047 176.749 176.600 0.326 0.000 1.013 458 K CA -0.393 56.025 56.287 0.217 0.000 0.913 458 K CB 0.749 33.376 32.500 0.211 0.000 1.055 458 K HN 0.041 nan 8.250 nan 0.000 0.461 459 R N 4.967 125.579 120.500 0.186 0.000 2.216 459 R HA 0.192 4.530 4.340 -0.003 0.000 0.332 459 R C -2.053 174.205 176.300 -0.069 0.000 1.056 459 R CA -1.692 54.444 56.100 0.060 0.000 0.901 459 R CB 0.514 30.829 30.300 0.024 0.000 1.039 459 R HN 0.510 nan 8.270 nan 0.000 0.456 460 P HA -0.072 nan 4.420 nan 0.000 0.268 460 P C -0.343 176.738 177.300 -0.366 0.000 1.205 460 P CA -0.491 62.014 63.100 -0.991 0.000 0.771 460 P CB 0.683 31.415 31.700 -1.614 0.000 0.858 461 L N 2.332 123.430 121.223 -0.209 0.000 2.525 461 L HA 0.115 4.454 4.340 -0.003 0.000 0.278 461 L C 0.546 177.365 176.870 -0.085 0.000 1.218 461 L CA 1.012 55.805 54.840 -0.079 0.000 0.878 461 L CB -0.209 41.846 42.059 -0.007 0.000 1.127 461 L HN 0.515 nan 8.230 nan 0.000 0.492 462 S N 2.070 117.735 115.700 -0.059 0.000 2.634 462 S HA 0.651 5.119 4.470 -0.003 0.000 0.296 462 S C 0.391 174.962 174.600 -0.049 0.000 1.104 462 S CA -0.168 57.998 58.200 -0.057 0.000 0.920 462 S CB 1.791 64.958 63.200 -0.054 0.000 1.111 462 S HN 0.670 nan 8.310 nan 0.000 0.493 463 S N 1.489 117.147 115.700 -0.070 0.000 2.603 463 S HA 0.313 4.782 4.470 -0.003 0.000 0.232 463 S C 0.257 174.815 174.600 -0.070 0.000 1.016 463 S CA -0.368 57.790 58.200 -0.070 0.000 0.976 463 S CB -0.079 63.062 63.200 -0.099 0.000 0.921 463 S HN 0.692 nan 8.310 nan 0.000 0.516 464 M N 2.159 121.722 119.600 -0.062 0.000 2.251 464 M HA 0.066 4.545 4.480 -0.003 0.000 0.343 464 M C -0.264 176.019 176.300 -0.030 0.000 1.245 464 M CA 0.686 55.962 55.300 -0.040 0.000 1.061 464 M CB 0.202 32.793 32.600 -0.014 0.000 1.723 464 M HN -0.052 nan 8.290 nan 0.000 0.449 465 S N 3.929 119.610 115.700 -0.031 0.000 2.204 465 S HA 0.290 4.758 4.470 -0.003 0.000 0.178 465 S C -2.391 172.191 174.600 -0.030 0.000 1.493 465 S CA -1.096 57.083 58.200 -0.035 0.000 1.266 465 S CB 0.152 63.320 63.200 -0.053 0.000 1.232 465 S HN 0.483 nan 8.310 nan 0.000 0.406 466 P HA 0.164 nan 4.420 nan 0.000 0.265 466 P C -0.464 176.842 177.300 0.010 0.000 1.193 466 P CA 0.319 63.468 63.100 0.082 0.000 0.765 466 P CB 0.644 32.390 31.700 0.078 0.000 0.823 467 T N 3.633 118.180 114.554 -0.012 0.000 2.909 467 T HA 0.629 4.977 4.350 -0.003 0.000 0.299 467 T C -0.160 174.535 174.700 -0.009 0.000 1.073 467 T CA -0.359 61.728 62.100 -0.022 0.000 0.999 467 T CB 1.049 69.888 68.868 -0.048 0.000 1.098 467 T HN 0.242 nan 8.240 nan 0.000 0.477 468 I N 2.068 122.641 120.570 0.005 0.000 2.499 468 I HA 0.490 4.658 4.170 -0.003 0.000 0.288 468 I C -0.811 175.336 176.117 0.050 0.000 1.048 468 I CA -1.001 60.312 61.300 0.022 0.000 1.062 468 I CB 2.123 40.137 38.000 0.024 0.000 1.238 468 I HN 0.269 nan 8.210 nan 0.000 0.426 469 V N 6.758 126.725 119.914 0.089 0.000 2.547 469 V HA 0.489 4.607 4.120 -0.003 0.000 0.299 469 V C -0.140 176.090 176.094 0.227 0.000 1.040 469 V CA -0.697 61.703 62.300 0.167 0.000 0.913 469 V CB 2.151 34.133 31.823 0.266 0.000 0.992 469 V HN 0.380 nan 8.190 nan 0.000 0.449 470 V N 4.385 124.397 119.914 0.164 0.000 2.495 470 V HA 0.553 4.671 4.120 -0.003 0.000 0.298 470 V C -0.178 175.939 176.094 0.038 0.000 1.031 470 V CA -0.779 61.595 62.300 0.124 0.000 0.871 470 V CB 1.757 33.615 31.823 0.059 0.000 0.988 470 V HN 0.878 nan 8.190 nan 0.000 0.432 471 K N 2.898 123.288 120.400 -0.016 0.000 2.397 471 K HA 0.358 4.676 4.320 -0.003 0.000 0.253 471 K C -0.539 175.972 176.600 -0.148 0.000 0.932 471 K CA -0.489 55.654 56.287 -0.239 0.000 0.795 471 K CB 1.298 33.373 32.500 -0.707 0.000 1.159 471 K HN 0.743 nan 8.250 nan 0.000 0.424 472 D N 3.171 123.486 120.400 -0.142 0.000 2.751 472 D HA -0.197 4.442 4.640 -0.003 0.000 0.233 472 D C 0.627 176.900 176.300 -0.045 0.000 1.149 472 D CA 1.792 55.739 54.000 -0.089 0.000 0.682 472 D CB -1.014 39.731 40.800 -0.092 0.000 1.068 472 D HN 1.111 nan 8.370 nan 0.000 0.429 473 G N -0.631 108.148 108.800 -0.034 0.000 2.184 473 G HA2 -0.370 3.589 3.960 -0.003 0.000 0.264 473 G HA3 -0.370 3.589 3.960 -0.003 0.000 0.264 473 G C 0.266 175.172 174.900 0.010 0.000 0.975 473 G CA 1.030 46.124 45.100 -0.011 0.000 0.642 473 G HN 0.499 nan 8.290 nan 0.000 0.536 474 K N 0.487 120.901 120.400 0.023 0.000 2.259 474 K HA 0.575 4.894 4.320 -0.003 0.000 0.249 474 K C 0.097 176.759 176.600 0.103 0.000 0.942 474 K CA -0.610 55.710 56.287 0.054 0.000 0.816 474 K CB 1.485 34.020 32.500 0.059 0.000 1.155 474 K HN 0.028 nan 8.250 nan 0.000 0.428 475 T N 1.602 116.216 114.554 0.099 0.000 2.866 475 T HA -0.093 4.255 4.350 -0.003 0.000 0.293 475 T C -0.080 174.748 174.700 0.212 0.000 1.005 475 T CA 0.571 62.745 62.100 0.123 0.000 1.162 475 T CB 0.113 69.026 68.868 0.074 0.000 0.968 475 T HN 0.674 nan 8.240 nan 0.000 0.530 476 W N 4.412 125.717 121.300 0.008 0.000 3.638 476 W HA 0.504 5.163 4.660 -0.002 0.000 0.226 476 W C -0.702 175.829 176.519 0.020 0.000 1.065 476 W CA -0.233 57.121 57.345 0.015 0.000 1.751 476 W CB 0.284 29.746 29.460 0.004 0.000 0.873 476 W HN 0.486 nan 8.180 nan 0.000 0.786 477 L N 1.670 122.858 121.223 -0.058 0.000 2.385 477 L HA 0.671 5.010 4.340 -0.003 0.000 0.273 477 L C -1.464 175.351 176.870 -0.090 0.000 0.990 477 L CA -1.042 53.641 54.840 -0.262 0.000 0.821 477 L CB 1.981 43.805 42.059 -0.392 0.000 1.279 477 L HN -0.227 nan 8.230 nan 0.000 0.412 478 V N 4.350 124.211 119.914 -0.089 0.000 2.407 478 V HA 0.787 4.905 4.120 -0.003 0.000 0.291 478 V C -0.069 176.004 176.094 -0.034 0.000 1.018 478 V CA -0.182 62.100 62.300 -0.030 0.000 0.842 478 V CB 1.239 33.062 31.823 -0.001 0.000 0.996 478 V HN 0.932 nan 8.190 nan 0.000 0.426 479 T N 2.612 117.131 114.554 -0.058 0.000 2.671 479 T HA 0.929 5.278 4.350 -0.003 0.000 0.300 479 T C -0.402 174.038 174.700 -0.433 0.000 1.238 479 T CA 0.242 62.243 62.100 -0.165 0.000 1.020 479 T CB 2.009 70.779 68.868 -0.164 0.000 1.503 479 T HN 1.413 nan 8.240 nan 0.000 0.497 480 G N 0.272 108.635 108.800 -0.729 0.000 2.320 480 G HA2 0.507 4.465 3.960 -0.003 0.000 0.297 480 G HA3 0.507 4.465 3.960 -0.003 0.000 0.297 480 G C -1.118 173.368 174.900 -0.690 0.000 1.344 480 G CA 0.458 44.985 45.100 -0.954 0.000 0.851 480 G HN 1.339 nan 8.290 nan 0.000 0.567 481 S N -0.315 115.173 115.700 -0.353 0.000 2.622 481 S HA 0.773 5.241 4.470 -0.003 0.000 0.275 481 S C -3.094 171.475 174.600 -0.052 0.000 1.112 481 S CA -0.154 57.969 58.200 -0.130 0.000 0.837 481 S CB 2.098 65.222 63.200 -0.128 0.000 1.082 481 S HN 0.663 nan 8.310 nan 0.000 0.456 482 P HA 0.629 nan 4.420 nan 0.000 0.282 482 P C 0.398 177.646 177.300 -0.087 0.000 1.287 482 P CA 0.448 63.526 63.100 -0.037 0.000 0.792 482 P CB 0.794 32.491 31.700 -0.006 0.000 1.163 483 G N -2.663 106.060 108.800 -0.129 0.000 2.240 483 G HA2 0.165 4.123 3.960 -0.003 0.000 0.181 483 G HA3 0.165 4.123 3.960 -0.003 0.000 0.181 483 G C 0.643 175.356 174.900 -0.311 0.000 1.028 483 G CA 0.447 45.449 45.100 -0.163 0.000 0.760 483 G HN 0.841 nan 8.290 nan 0.000 0.508 484 G N 0.783 109.266 108.800 -0.529 0.000 2.692 484 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.339 484 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.339 484 G C 1.949 176.536 174.900 -0.522 0.000 1.226 484 G CA 2.884 47.352 45.100 -1.054 0.000 0.979 484 G HN 2.012 nan 8.290 nan 0.000 0.549 485 S N 0.153 115.630 115.700 -0.371 0.000 2.453 485 S HA 0.040 4.509 4.470 -0.003 0.000 0.231 485 S C 2.075 176.647 174.600 -0.048 0.000 1.005 485 S CA 1.731 59.880 58.200 -0.085 0.000 0.949 485 S CB 0.006 63.260 63.200 0.091 0.000 0.774 485 S HN 0.591 nan 8.310 nan 0.000 0.510 486 R N 0.917 121.280 120.500 -0.228 0.000 2.275 486 R HA 0.428 4.766 4.340 -0.003 0.000 0.199 486 R C 1.765 177.979 176.300 -0.143 0.000 0.989 486 R CA 0.312 56.218 56.100 -0.323 0.000 1.016 486 R CB -0.771 29.238 30.300 -0.484 0.000 0.918 486 R HN 0.466 nan 8.270 nan 0.000 0.473 487 I N 0.074 120.562 120.570 -0.137 0.000 2.248 487 I HA -0.324 3.845 4.170 -0.003 0.000 0.248 487 I C 1.294 177.367 176.117 -0.073 0.000 1.107 487 I CA 1.248 62.482 61.300 -0.110 0.000 1.373 487 I CB -0.224 37.706 38.000 -0.118 0.000 1.055 487 I HN 0.081 nan 8.210 nan 0.000 0.418 488 I N 0.498 121.047 120.570 -0.035 0.000 2.163 488 I HA -0.267 3.902 4.170 -0.003 0.000 0.240 488 I C 2.766 178.879 176.117 -0.007 0.000 1.081 488 I CA 2.164 63.456 61.300 -0.013 0.000 1.353 488 I CB -0.938 37.071 38.000 0.016 0.000 1.054 488 I HN 0.321 nan 8.210 nan 0.000 0.407 489 T N -3.565 111.016 114.554 0.044 0.000 2.995 489 T HA -0.072 4.276 4.350 -0.003 0.000 0.269 489 T C 1.819 176.477 174.700 -0.069 0.000 1.091 489 T CA 1.469 63.570 62.100 0.002 0.000 1.128 489 T CB -0.716 68.205 68.868 0.089 0.000 0.891 489 T HN 0.216 nan 8.240 nan 0.000 0.492 490 T N 1.775 116.291 114.554 -0.064 0.000 2.770 490 T HA 0.013 4.361 4.350 -0.003 0.000 0.263 490 T C 2.102 176.751 174.700 -0.084 0.000 1.039 490 T CA 1.127 63.178 62.100 -0.083 0.000 1.142 490 T CB -0.488 68.327 68.868 -0.088 0.000 0.868 490 T HN 0.236 nan 8.240 nan 0.000 0.435 491 V N 1.828 121.690 119.914 -0.087 0.000 2.343 491 V HA -0.120 3.998 4.120 -0.003 0.000 0.247 491 V C 2.423 178.476 176.094 -0.068 0.000 1.051 491 V CA 1.346 63.591 62.300 -0.091 0.000 1.036 491 V CB -0.694 31.073 31.823 -0.095 0.000 0.654 491 V HN 0.340 nan 8.190 nan 0.000 0.451 492 L N 0.173 121.360 121.223 -0.060 0.000 2.013 492 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 492 L C 2.459 179.300 176.870 -0.048 0.000 1.073 492 L CA 2.075 56.884 54.840 -0.051 0.000 0.753 492 L CB -0.653 41.374 42.059 -0.053 0.000 0.890 492 L HN 0.360 nan 8.230 nan 0.000 0.432 493 Q N -1.665 118.096 119.800 -0.066 0.000 2.167 493 Q HA -0.166 4.172 4.340 -0.003 0.000 0.202 493 Q C 2.149 178.151 176.000 0.003 0.000 0.970 493 Q CA 1.421 57.207 55.803 -0.029 0.000 0.855 493 Q CB -0.186 28.514 28.738 -0.064 0.000 0.911 493 Q HN 0.463 nan 8.270 nan 0.000 0.438 494 M N -0.052 119.532 119.600 -0.027 0.000 2.086 494 M HA -0.146 4.332 4.480 -0.003 0.000 0.261 494 M C 2.253 178.537 176.300 -0.026 0.000 1.067 494 M CA 1.266 56.546 55.300 -0.033 0.000 1.116 494 M CB -0.749 31.809 32.600 -0.070 0.000 1.348 494 M HN 0.103 nan 8.290 nan 0.000 0.407 495 V N -0.554 119.347 119.914 -0.023 0.000 2.307 495 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 495 V C 2.567 178.665 176.094 0.007 0.000 1.045 495 V CA 1.339 63.644 62.300 0.007 0.000 1.024 495 V CB -0.724 31.103 31.823 0.007 0.000 0.651 495 V HN 0.207 nan 8.190 nan 0.000 0.449 496 V N 0.695 120.590 119.914 -0.031 0.000 2.343 496 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 496 V C 2.323 178.309 176.094 -0.179 0.000 1.051 496 V CA 2.033 64.262 62.300 -0.119 0.000 1.036 496 V CB -0.875 30.889 31.823 -0.098 0.000 0.654 496 V HN 0.563 nan 8.190 nan 0.000 0.451 497 N N 0.188 118.893 118.700 0.008 0.000 2.166 497 N HA -0.116 4.623 4.740 -0.003 0.000 0.186 497 N C 2.076 177.650 175.510 0.107 0.000 1.019 497 N CA 1.722 54.867 53.050 0.158 0.000 0.856 497 N CB -0.332 38.262 38.487 0.180 0.000 0.993 497 N HN 0.421 nan 8.380 nan 0.000 0.426 498 S N 0.466 116.208 115.700 0.070 0.000 2.362 498 S HA 0.053 4.522 4.470 -0.003 0.000 0.221 498 S C 1.896 176.658 174.600 0.270 0.000 1.032 498 S CA 0.549 58.832 58.200 0.139 0.000 0.973 498 S CB 0.015 63.236 63.200 0.035 0.000 0.849 498 S HN 0.125 nan 8.310 nan 0.000 0.465 499 I N 2.153 122.835 120.570 0.187 0.000 2.235 499 I HA -0.064 4.104 4.170 -0.003 0.000 0.241 499 I C 1.946 178.045 176.117 -0.029 0.000 1.085 499 I CA 1.262 62.619 61.300 0.095 0.000 1.378 499 I CB -0.462 37.563 38.000 0.043 0.000 1.076 499 I HN 0.128 nan 8.210 nan 0.000 0.415 500 D N -0.399 119.900 120.400 -0.169 0.000 2.137 500 D HA -0.121 4.518 4.640 -0.003 0.000 0.202 500 D C 1.796 177.999 176.300 -0.161 0.000 0.970 500 D CA 1.477 55.314 54.000 -0.272 0.000 0.837 500 D CB -0.115 40.363 40.800 -0.537 0.000 0.981 500 D HN 0.337 nan 8.370 nan 0.000 0.475 501 Y N 0.168 120.508 120.300 0.066 0.000 2.466 501 Y HA 0.334 4.883 4.550 -0.002 0.000 0.272 501 Y C 1.700 177.633 175.900 0.055 0.000 1.169 501 Y CA -0.406 57.729 58.100 0.057 0.000 1.285 501 Y CB -0.241 38.256 38.460 0.062 0.000 1.078 501 Y HN -0.062 nan 8.280 nan 0.000 0.523 502 G N 1.272 110.171 108.800 0.164 0.000 2.341 502 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.292 502 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.292 502 G C -0.052 174.922 174.900 0.123 0.000 1.021 502 G CA 0.120 45.301 45.100 0.136 0.000 0.905 502 G HN 0.327 nan 8.290 nan 0.000 0.508 503 L N 0.165 121.468 121.223 0.133 0.000 2.350 503 L HA 0.332 4.670 4.340 -0.003 0.000 0.275 503 L C 1.016 177.906 176.870 0.033 0.000 1.099 503 L CA -0.886 54.005 54.840 0.085 0.000 0.808 503 L CB 0.766 42.887 42.059 0.103 0.000 1.149 503 L HN 0.510 nan 8.230 nan 0.000 0.442 504 N N 1.092 119.789 118.700 -0.005 0.000 2.399 504 N HA -0.011 4.727 4.740 -0.003 0.000 0.250 504 N C 0.627 176.098 175.510 -0.064 0.000 1.272 504 N CA -0.501 52.513 53.050 -0.060 0.000 0.928 504 N CB 0.754 39.194 38.487 -0.079 0.000 1.158 504 N HN 0.350 nan 8.380 nan 0.000 0.463 505 V N 0.102 119.955 119.914 -0.102 0.000 2.453 505 V HA -0.252 3.866 4.120 -0.003 0.000 0.252 505 V C 2.047 178.114 176.094 -0.045 0.000 1.068 505 V CA 2.571 64.814 62.300 -0.093 0.000 1.070 505 V CB -1.311 30.451 31.823 -0.103 0.000 0.664 505 V HN 0.855 nan 8.190 nan 0.000 0.461 506 A N -0.877 121.930 122.820 -0.022 0.000 1.897 506 A HA -0.166 4.152 4.320 -0.003 0.000 0.215 506 A C 2.049 179.628 177.584 -0.009 0.000 1.181 506 A CA 1.554 53.586 52.037 -0.008 0.000 0.620 506 A CB -0.507 18.497 19.000 0.005 0.000 0.821 506 A HN 0.651 nan 8.150 nan 0.000 0.443 507 E N -0.090 120.106 120.200 -0.007 0.000 2.051 507 E HA -0.128 4.221 4.350 -0.003 0.000 0.192 507 E C 2.285 178.891 176.600 0.011 0.000 0.991 507 E CA 1.023 57.424 56.400 0.002 0.000 0.799 507 E CB -0.297 29.409 29.700 0.010 0.000 0.748 507 E HN 0.596 nan 8.360 nan 0.000 0.449 508 A N 0.651 123.477 122.820 0.010 0.000 1.972 508 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 508 A C 2.316 179.904 177.584 0.007 0.000 1.169 508 A CA 1.857 53.907 52.037 0.022 0.000 0.635 508 A CB -0.690 18.308 19.000 -0.003 0.000 0.810 508 A HN 0.177 nan 8.150 nan 0.000 0.446 509 T N 0.206 114.753 114.554 -0.012 0.000 2.851 509 T HA -0.053 4.295 4.350 -0.003 0.000 0.262 509 T C 1.618 176.310 174.700 -0.013 0.000 1.043 509 T CA 1.161 63.251 62.100 -0.017 0.000 1.140 509 T CB -0.284 68.571 68.868 -0.020 0.000 0.872 509 T HN 0.528 nan 8.240 nan 0.000 0.446 510 N N 1.288 119.981 118.700 -0.013 0.000 2.461 510 N HA 0.187 4.925 4.740 -0.003 0.000 0.188 510 N C 0.526 176.018 175.510 -0.031 0.000 1.134 510 N CA -0.129 52.909 53.050 -0.021 0.000 0.878 510 N CB 0.151 38.627 38.487 -0.019 0.000 0.972 510 N HN 0.321 nan 8.380 nan 0.000 0.456 511 A N 2.755 125.565 122.820 -0.016 0.000 2.407 511 A HA 0.275 4.593 4.320 -0.003 0.000 0.248 511 A C -1.930 175.624 177.584 -0.049 0.000 1.082 511 A CA -0.948 51.076 52.037 -0.023 0.000 0.785 511 A CB -0.028 18.994 19.000 0.036 0.000 1.020 511 A HN 0.019 nan 8.150 nan 0.000 0.489 512 P HA 0.297 nan 4.420 nan 0.000 0.272 512 P C -0.774 176.552 177.300 0.043 0.000 1.223 512 P CA 0.039 62.958 63.100 -0.301 0.000 0.784 512 P CB 0.690 31.820 31.700 -0.950 0.000 0.923 513 R N 1.015 121.650 120.500 0.225 0.000 2.807 513 R HA 0.720 5.058 4.340 -0.003 0.000 0.276 513 R C -0.338 176.345 176.300 0.638 0.000 0.979 513 R CA -0.643 55.701 56.100 0.406 0.000 0.928 513 R CB 1.422 31.794 30.300 0.121 0.000 1.191 513 R HN 0.497 nan 8.270 nan 0.000 0.471 514 F N -1.544 118.593 119.950 0.312 0.000 2.640 514 F HA 0.668 5.193 4.527 -0.003 0.000 0.324 514 F C -0.648 175.275 175.800 0.205 0.000 1.077 514 F CA -0.975 57.122 58.000 0.161 0.000 0.965 514 F CB 1.874 40.807 39.000 -0.113 0.000 1.351 514 F HN 0.435 nan 8.300 nan 0.000 0.487 515 H N 0.650 119.825 119.070 0.176 0.000 3.121 515 H HA 0.267 4.821 4.556 -0.003 0.000 0.337 515 H C -2.350 173.074 175.328 0.160 0.000 1.198 515 H CA -0.434 55.664 56.048 0.083 0.000 1.274 515 H CB 1.693 31.462 29.762 0.013 0.000 1.954 515 H HN 0.973 nan 8.280 nan 0.000 0.531 516 H N 4.582 123.348 119.070 -0.508 0.000 2.924 516 H HA 0.140 4.694 4.556 -0.003 0.000 0.333 516 H C -0.412 174.634 175.328 -0.470 0.000 0.979 516 H CA -0.271 55.567 56.048 -0.349 0.000 1.326 516 H CB 1.555 31.279 29.762 -0.063 0.000 1.600 516 H HN 0.795 nan 8.280 nan 0.000 0.520 517 Q N 3.776 123.499 119.800 -0.129 0.000 2.201 517 Q HA 0.125 4.463 4.340 -0.003 0.000 0.236 517 Q C 0.477 176.713 176.000 0.393 0.000 0.857 517 Q CA -0.557 55.305 55.803 0.099 0.000 1.025 517 Q CB 0.502 29.341 28.738 0.169 0.000 1.124 517 Q HN 0.741 nan 8.270 nan 0.000 0.473 518 W N 0.362 121.864 121.300 0.337 0.000 0.542 518 W HA -0.337 4.322 4.660 -0.002 0.000 0.215 518 W C -1.317 175.314 176.519 0.187 0.000 0.917 518 W CA 1.602 59.082 57.345 0.225 0.000 0.358 518 W CB -1.076 28.432 29.460 0.080 0.000 1.905 518 W HN 0.340 nan 8.180 nan 0.000 1.157 519 L N 1.336 122.633 121.223 0.122 0.000 2.406 519 L HA 0.506 4.844 4.340 -0.003 0.000 0.272 519 L C -1.858 175.024 176.870 0.021 0.000 0.980 519 L CA -1.714 53.067 54.840 -0.098 0.000 0.831 519 L CB 1.179 43.088 42.059 -0.250 0.000 1.253 519 L HN -0.283 nan 8.230 nan 0.000 0.406 520 P HA 0.063 nan 4.420 nan 0.000 0.270 520 P C -0.860 176.383 177.300 -0.096 0.000 1.223 520 P CA -0.308 62.750 63.100 -0.069 0.000 0.785 520 P CB 0.517 32.189 31.700 -0.046 0.000 0.923 521 D N 1.784 122.128 120.400 -0.093 0.000 2.411 521 D HA 0.148 4.787 4.640 -0.003 0.000 0.225 521 D C -0.589 175.654 176.300 -0.096 0.000 1.156 521 D CA -0.128 53.859 54.000 -0.022 0.000 0.874 521 D CB -0.257 40.551 40.800 0.014 0.000 1.034 521 D HN 0.456 nan 8.370 nan 0.000 0.502 522 E N 1.793 121.768 120.200 -0.375 0.000 2.388 522 E HA 0.212 4.560 4.350 -0.003 0.000 0.281 522 E C -1.354 174.996 176.600 -0.417 0.000 1.046 522 E CA -0.931 55.319 56.400 -0.249 0.000 0.825 522 E CB 0.547 30.167 29.700 -0.133 0.000 1.243 522 E HN 0.212 nan 8.360 nan 0.000 0.438 523 L N 2.580 123.743 121.223 -0.101 0.000 2.397 523 L HA 0.361 4.699 4.340 -0.003 0.000 0.263 523 L C 0.150 177.038 176.870 0.031 0.000 1.136 523 L CA -0.609 54.238 54.840 0.011 0.000 1.019 523 L CB 0.086 42.184 42.059 0.064 0.000 1.352 523 L HN 0.570 nan 8.230 nan 0.000 0.420 524 R N 3.351 123.886 120.500 0.058 0.000 2.570 524 R HA 0.350 4.688 4.340 -0.003 0.000 0.277 524 R C -0.796 175.615 176.300 0.184 0.000 1.039 524 R CA -0.046 56.126 56.100 0.121 0.000 1.065 524 R CB 0.773 31.177 30.300 0.173 0.000 0.964 524 R HN 0.465 nan 8.270 nan 0.000 0.428 525 V N -0.189 119.831 119.914 0.177 0.000 3.160 525 V HA 0.609 4.727 4.120 -0.003 0.000 0.310 525 V C -0.776 175.492 176.094 0.289 0.000 1.181 525 V CA -0.990 61.480 62.300 0.283 0.000 1.047 525 V CB 2.087 34.051 31.823 0.234 0.000 1.068 525 V HN 0.866 nan 8.190 nan 0.000 0.441 526 E N 0.117 120.565 120.200 0.414 0.000 2.264 526 E HA 0.492 4.840 4.350 -0.003 0.000 0.260 526 E C -1.013 175.681 176.600 0.157 0.000 0.961 526 E CA -1.098 55.426 56.400 0.208 0.000 0.834 526 E CB 1.993 31.768 29.700 0.125 0.000 1.230 526 E HN 0.662 nan 8.360 nan 0.000 0.412 527 K N -0.172 120.256 120.400 0.046 0.000 2.319 527 K HA 0.314 4.632 4.320 -0.003 0.000 0.265 527 K C 0.649 177.171 176.600 -0.130 0.000 1.000 527 K CA 0.660 56.950 56.287 0.005 0.000 0.943 527 K CB 0.533 33.030 32.500 -0.005 0.000 0.950 527 K HN 0.796 nan 8.250 nan 0.000 0.485 528 G N 1.307 110.019 108.800 -0.147 0.000 2.296 528 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.188 528 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.188 528 G C -0.520 174.173 174.900 -0.344 0.000 1.000 528 G CA -0.742 44.188 45.100 -0.283 0.000 0.672 528 G HN 0.386 nan 8.290 nan 0.000 0.483 529 F N 2.480 122.441 119.950 0.019 0.000 2.404 529 F HA 0.728 5.253 4.527 -0.003 0.000 0.345 529 F C 1.129 176.925 175.800 -0.006 0.000 1.110 529 F CA -0.350 57.653 58.000 0.004 0.000 1.130 529 F CB 1.787 40.789 39.000 0.003 0.000 1.129 529 F HN 0.066 nan 8.300 nan 0.000 0.500 530 S N 3.849 119.645 115.700 0.159 0.000 2.558 530 S HA 0.030 4.498 4.470 -0.003 0.000 0.287 530 S C -1.538 173.106 174.600 0.073 0.000 1.321 530 S CA -0.841 57.407 58.200 0.081 0.000 1.048 530 S CB 0.733 63.965 63.200 0.053 0.000 0.844 530 S HN 0.411 nan 8.310 nan 0.000 0.512 531 P HA -0.017 nan 4.420 nan 0.000 0.219 531 P C 0.713 178.025 177.300 0.021 0.000 1.150 531 P CA 0.815 63.935 63.100 0.033 0.000 0.814 531 P CB 0.084 31.798 31.700 0.023 0.000 0.787 532 D N -0.874 119.536 120.400 0.017 0.000 2.075 532 D HA -0.112 4.527 4.640 -0.003 0.000 0.196 532 D C 1.848 178.147 176.300 -0.002 0.000 0.985 532 D CA 1.558 55.562 54.000 0.006 0.000 0.834 532 D CB -1.307 39.496 40.800 0.004 0.000 0.987 532 D HN 0.088 nan 8.370 nan 0.000 0.452 533 T N 1.748 116.303 114.554 0.001 0.000 2.721 533 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 533 T C 2.145 176.819 174.700 -0.043 0.000 1.038 533 T CA 0.682 62.769 62.100 -0.021 0.000 1.145 533 T CB -0.344 68.518 68.868 -0.011 0.000 0.858 533 T HN 0.125 nan 8.240 nan 0.000 0.459 534 L N 0.965 122.176 121.223 -0.020 0.000 2.275 534 L HA -0.064 4.274 4.340 -0.003 0.000 0.215 534 L C 2.640 179.492 176.870 -0.030 0.000 1.119 534 L CA 1.026 55.846 54.840 -0.033 0.000 0.790 534 L CB -0.461 41.601 42.059 0.005 0.000 0.919 534 L HN 0.442 nan 8.230 nan 0.000 0.443 535 K N 0.627 121.015 120.400 -0.019 0.000 2.062 535 K HA -0.126 4.193 4.320 -0.003 0.000 0.205 535 K C 1.968 178.554 176.600 -0.024 0.000 1.051 535 K CA 1.137 57.415 56.287 -0.016 0.000 0.941 535 K CB -0.401 32.094 32.500 -0.009 0.000 0.719 535 K HN 0.234 nan 8.250 nan 0.000 0.440 536 L N 0.902 122.106 121.223 -0.031 0.000 2.083 536 L HA -0.146 4.193 4.340 -0.003 0.000 0.209 536 L C 2.512 179.355 176.870 -0.046 0.000 1.083 536 L CA 0.562 55.380 54.840 -0.036 0.000 0.752 536 L CB -0.522 41.513 42.059 -0.040 0.000 0.899 536 L HN 0.190 nan 8.230 nan 0.000 0.433 537 L N -0.282 120.902 121.223 -0.064 0.000 2.027 537 L HA -0.154 4.184 4.340 -0.003 0.000 0.206 537 L C 2.737 179.581 176.870 -0.042 0.000 1.074 537 L CA 1.698 56.494 54.840 -0.073 0.000 0.745 537 L CB -1.216 40.775 42.059 -0.113 0.000 0.898 537 L HN 0.335 nan 8.230 nan 0.000 0.433 538 E N -0.157 120.023 120.200 -0.033 0.000 2.077 538 E HA -0.172 4.177 4.350 -0.003 0.000 0.193 538 E C 2.167 178.759 176.600 -0.014 0.000 0.989 538 E CA 1.325 57.715 56.400 -0.018 0.000 0.800 538 E CB 0.023 29.715 29.700 -0.013 0.000 0.746 538 E HN 0.433 nan 8.360 nan 0.000 0.452 539 A N 1.892 124.701 122.820 -0.017 0.000 1.832 539 A HA -0.181 4.137 4.320 -0.003 0.000 0.214 539 A C 2.069 179.644 177.584 -0.014 0.000 1.200 539 A CA 1.535 53.563 52.037 -0.014 0.000 0.610 539 A CB -0.501 18.490 19.000 -0.015 0.000 0.842 539 A HN 0.093 nan 8.150 nan 0.000 0.444 540 K N -1.616 118.772 120.400 -0.020 0.000 2.242 540 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 540 K C 1.272 177.864 176.600 -0.013 0.000 1.045 540 K CA 1.201 57.476 56.287 -0.019 0.000 0.930 540 K CB -0.219 32.264 32.500 -0.029 0.000 0.726 540 K HN 0.766 nan 8.250 nan 0.000 0.462 541 G N -1.131 107.662 108.800 -0.011 0.000 3.033 541 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.208 541 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.208 541 G C -0.394 174.509 174.900 0.006 0.000 1.006 541 G CA -0.656 44.443 45.100 -0.002 0.000 0.808 541 G HN 0.038 nan 8.290 nan 0.000 0.499 542 Q N 0.857 120.658 119.800 0.002 0.000 2.392 542 Q HA 0.334 4.672 4.340 -0.003 0.000 0.262 542 Q C -0.257 175.750 176.000 0.013 0.000 1.003 542 Q CA 0.325 56.139 55.803 0.019 0.000 0.888 542 Q CB 0.835 29.576 28.738 0.004 0.000 1.260 542 Q HN 0.157 nan 8.270 nan 0.000 0.435 543 K N 2.131 122.546 120.400 0.026 0.000 2.356 543 K HA 0.247 4.565 4.320 -0.003 0.000 0.243 543 K C -0.661 175.941 176.600 0.002 0.000 1.072 543 K CA -0.505 55.788 56.287 0.010 0.000 1.014 543 K CB 0.395 32.901 32.500 0.010 0.000 1.523 543 K HN 0.319 nan 8.250 nan 0.000 0.455 544 V N 1.793 121.704 119.914 -0.004 0.000 2.617 544 V HA 0.066 4.184 4.120 -0.003 0.000 0.304 544 V C 0.653 176.753 176.094 0.009 0.000 1.040 544 V CA -0.058 62.239 62.300 -0.005 0.000 1.149 544 V CB 0.597 32.412 31.823 -0.014 0.000 0.914 544 V HN 0.667 nan 8.190 nan 0.000 0.487 545 A N 6.166 128.998 122.820 0.020 0.000 2.646 545 A HA 0.611 4.929 4.320 -0.003 0.000 0.312 545 A C -0.765 176.851 177.584 0.054 0.000 1.245 545 A CA -0.589 51.465 52.037 0.028 0.000 0.755 545 A CB 0.586 19.595 19.000 0.014 0.000 1.132 545 A HN 0.824 nan 8.150 nan 0.000 0.458 546 L N 1.772 123.032 121.223 0.060 0.000 2.490 546 L HA 0.481 4.819 4.340 -0.003 0.000 0.274 546 L C 0.235 177.145 176.870 0.066 0.000 1.201 546 L CA 1.253 56.142 54.840 0.081 0.000 0.869 546 L CB 0.115 42.219 42.059 0.074 0.000 1.123 546 L HN 0.741 nan 8.230 nan 0.000 0.484 547 K N 2.417 122.863 120.400 0.075 0.000 2.499 547 K HA 0.247 4.566 4.320 -0.003 0.000 0.284 547 K C -1.169 175.461 176.600 0.051 0.000 1.039 547 K CA -0.820 55.501 56.287 0.056 0.000 0.873 547 K CB 0.888 33.419 32.500 0.051 0.000 1.545 547 K HN 0.761 nan 8.250 nan 0.000 0.402 548 E N 0.979 121.201 120.200 0.037 0.000 2.508 548 E HA 0.012 4.360 4.350 -0.003 0.000 0.266 548 E C -0.660 175.956 176.600 0.028 0.000 1.010 548 E CA 0.136 56.553 56.400 0.028 0.000 0.955 548 E CB 0.598 30.311 29.700 0.022 0.000 0.946 548 E HN 0.593 nan 8.360 nan 0.000 0.454 549 A N 4.820 127.651 122.820 0.020 0.000 2.531 549 A HA 0.144 4.462 4.320 -0.003 0.000 0.236 549 A C 0.187 177.774 177.584 0.004 0.000 1.062 549 A CA 0.412 52.458 52.037 0.015 0.000 0.760 549 A CB 0.081 19.084 19.000 0.005 0.000 0.995 549 A HN 0.706 nan 8.150 nan 0.000 0.501 550 M N 2.475 122.076 119.600 0.001 0.000 2.101 550 M HA 0.520 4.999 4.480 -0.003 0.000 0.340 550 M C 0.641 176.919 176.300 -0.037 0.000 1.057 550 M CA 0.633 55.916 55.300 -0.029 0.000 0.984 550 M CB 1.197 33.771 32.600 -0.043 0.000 1.560 550 M HN 1.406 nan 8.290 nan 0.000 0.435 551 G N 1.915 110.689 108.800 -0.044 0.000 2.796 551 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.571 551 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.571 551 G C -0.595 174.289 174.900 -0.026 0.000 1.370 551 G CA -0.287 44.786 45.100 -0.044 0.000 0.856 551 G HN 0.760 nan 8.290 nan 0.000 0.538 552 S N -0.180 115.506 115.700 -0.022 0.000 2.592 552 S HA 0.570 5.038 4.470 -0.003 0.000 0.151 552 S C 0.223 174.822 174.600 -0.001 0.000 1.280 552 S CA 0.855 59.053 58.200 -0.003 0.000 1.187 552 S CB -0.377 62.831 63.200 0.014 0.000 1.471 552 S HN 2.042 nan 8.310 nan 0.000 0.409 553 T N 2.158 116.697 114.554 -0.026 0.000 2.901 553 T HA 0.513 4.862 4.350 -0.003 0.000 0.301 553 T C -0.465 174.236 174.700 0.003 0.000 1.012 553 T CA -0.406 61.664 62.100 -0.049 0.000 1.135 553 T CB 0.920 69.746 68.868 -0.071 0.000 0.936 553 T HN 0.440 nan 8.240 nan 0.000 0.539 554 Q N 2.383 122.207 119.800 0.040 0.000 2.397 554 Q HA 0.450 4.788 4.340 -0.003 0.000 0.260 554 Q C -1.034 175.016 176.000 0.084 0.000 1.002 554 Q CA -0.449 55.412 55.803 0.096 0.000 0.716 554 Q CB 2.061 30.911 28.738 0.188 0.000 1.258 554 Q HN 0.847 nan 8.270 nan 0.000 0.477 555 S N 1.966 117.680 115.700 0.024 0.000 2.634 555 S HA 0.795 5.264 4.470 -0.003 0.000 0.296 555 S C -0.104 174.488 174.600 -0.013 0.000 1.104 555 S CA -0.660 57.535 58.200 -0.008 0.000 0.920 555 S CB 1.747 64.908 63.200 -0.064 0.000 1.111 555 S HN 0.455 nan 8.310 nan 0.000 0.493 556 I N 1.640 122.189 120.570 -0.035 0.000 2.569 556 I HA 0.423 4.591 4.170 -0.003 0.000 0.290 556 I C -0.934 175.129 176.117 -0.090 0.000 1.088 556 I CA -0.362 60.915 61.300 -0.038 0.000 1.047 556 I CB 2.001 39.989 38.000 -0.019 0.000 1.237 556 I HN 0.491 nan 8.210 nan 0.000 0.421 557 M N 6.541 126.093 119.600 -0.079 0.000 2.364 557 M HA 0.618 5.096 4.480 -0.003 0.000 0.334 557 M C -1.673 174.636 176.300 0.015 0.000 1.107 557 M CA -0.678 54.515 55.300 -0.177 0.000 0.988 557 M CB 1.947 34.375 32.600 -0.287 0.000 1.673 557 M HN 0.321 nan 8.290 nan 0.000 0.441 558 V N 4.467 124.386 119.914 0.008 0.000 2.347 558 V HA 0.527 4.645 4.120 -0.003 0.000 0.280 558 V C 0.835 177.090 176.094 0.267 0.000 1.021 558 V CA -0.742 61.638 62.300 0.132 0.000 0.847 558 V CB 0.767 32.653 31.823 0.105 0.000 0.990 558 V HN 1.011 nan 8.190 nan 0.000 0.444 559 G N 5.452 114.448 108.800 0.327 0.000 2.636 559 G HA2 0.292 4.250 3.960 -0.003 0.000 0.246 559 G HA3 0.292 4.250 3.960 -0.003 0.000 0.246 559 G C -0.729 174.304 174.900 0.222 0.000 1.216 559 G CA -0.647 44.667 45.100 0.356 0.000 0.854 559 G HN 0.600 nan 8.290 nan 0.000 0.572 560 P HA -0.056 nan 4.420 nan 0.000 0.220 560 P C 0.471 177.820 177.300 0.082 0.000 1.148 560 P CA 0.998 64.163 63.100 0.109 0.000 0.803 560 P CB 0.417 32.161 31.700 0.074 0.000 0.782 561 D N -1.061 119.391 120.400 0.087 0.000 2.325 561 D HA 0.184 4.822 4.640 -0.003 0.000 0.225 561 D C 1.572 177.894 176.300 0.037 0.000 1.096 561 D CA 0.648 54.682 54.000 0.056 0.000 0.844 561 D CB -0.005 40.827 40.800 0.053 0.000 0.925 561 D HN 0.221 nan 8.370 nan 0.000 0.513 562 G N 1.343 110.170 108.800 0.045 0.000 2.217 562 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.246 562 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.246 562 G C 0.447 175.327 174.900 -0.034 0.000 0.990 562 G CA 0.134 45.240 45.100 0.009 0.000 0.627 562 G HN 0.356 nan 8.290 nan 0.000 0.522 563 E N 0.532 120.711 120.200 -0.035 0.000 2.415 563 E HA 0.519 4.867 4.350 -0.003 0.000 0.262 563 E C 0.588 177.025 176.600 -0.272 0.000 1.038 563 E CA 0.007 56.304 56.400 -0.171 0.000 0.921 563 E CB 0.225 29.832 29.700 -0.154 0.000 0.950 563 E HN 0.402 nan 8.360 nan 0.000 0.438 564 L N 4.396 125.363 121.223 -0.427 0.000 2.329 564 L HA 0.431 4.769 4.340 -0.003 0.000 0.279 564 L C -0.983 175.525 176.870 -0.604 0.000 1.014 564 L CA -0.951 53.673 54.840 -0.360 0.000 0.814 564 L CB 0.928 42.857 42.059 -0.216 0.000 1.257 564 L HN 0.592 nan 8.230 nan 0.000 0.424 565 Y N 0.752 121.018 120.300 -0.057 0.000 2.361 565 Y HA 0.705 5.253 4.550 -0.003 0.000 0.337 565 Y C 0.529 176.389 175.900 -0.066 0.000 0.965 565 Y CA -0.721 57.346 58.100 -0.055 0.000 1.091 565 Y CB 2.316 40.741 38.460 -0.059 0.000 1.182 565 Y HN 0.576 nan 8.280 nan 0.000 0.450 566 G N 0.788 109.623 108.800 0.058 0.000 2.605 566 G HA2 0.835 4.793 3.960 -0.003 0.000 0.296 566 G HA3 0.835 4.793 3.960 -0.003 0.000 0.296 566 G C -1.778 173.136 174.900 0.022 0.000 1.304 566 G CA -1.055 44.059 45.100 0.023 0.000 0.941 566 G HN 0.809 nan 8.290 nan 0.000 0.475 567 A N 0.164 122.990 122.820 0.010 0.000 2.488 567 A HA 0.784 5.103 4.320 -0.003 0.000 0.295 567 A C -0.425 177.164 177.584 0.009 0.000 1.045 567 A CA -0.439 51.603 52.037 0.008 0.000 0.703 567 A CB 1.602 20.601 19.000 -0.002 0.000 1.271 567 A HN 0.879 nan 8.150 nan 0.000 0.400 568 S N 0.865 116.572 115.700 0.013 0.000 2.608 568 S HA 0.431 4.899 4.470 -0.003 0.000 0.291 568 S C -0.454 174.151 174.600 0.008 0.000 1.146 568 S CA -0.440 57.770 58.200 0.017 0.000 1.043 568 S CB 1.136 64.348 63.200 0.020 0.000 1.037 568 S HN 0.764 nan 8.310 nan 0.000 0.520 569 D N 2.434 122.840 120.400 0.008 0.000 2.424 569 D HA 0.122 4.760 4.640 -0.003 0.000 0.244 569 D C -1.296 175.004 176.300 -0.000 0.000 1.134 569 D CA -1.584 52.416 54.000 0.000 0.000 0.881 569 D CB 1.289 42.088 40.800 -0.001 0.000 1.191 569 D HN 0.177 nan 8.370 nan 0.000 0.445 570 P HA -0.070 nan 4.420 nan 0.000 0.223 570 P C 0.917 178.214 177.300 -0.006 0.000 1.151 570 P CA 0.677 63.773 63.100 -0.006 0.000 0.787 570 P CB 0.417 32.109 31.700 -0.012 0.000 0.788 571 R N -0.201 120.295 120.500 -0.007 0.000 2.189 571 R HA 0.087 4.425 4.340 -0.003 0.000 0.223 571 R C 0.701 177.001 176.300 -0.001 0.000 1.092 571 R CA 0.608 56.705 56.100 -0.005 0.000 0.989 571 R CB -0.207 30.089 30.300 -0.007 0.000 0.876 571 R HN 0.125 nan 8.270 nan 0.000 0.457 572 S N 0.734 116.435 115.700 0.001 0.000 2.449 572 S HA 0.325 4.793 4.470 -0.003 0.000 0.310 572 S C -0.169 174.435 174.600 0.005 0.000 1.096 572 S CA -0.921 57.281 58.200 0.004 0.000 1.095 572 S CB 1.993 65.199 63.200 0.009 0.000 1.007 572 S HN 0.118 nan 8.310 nan 0.000 0.474 573 V N 0.172 120.089 119.914 0.005 0.000 2.863 573 V HA 0.585 4.704 4.120 -0.003 0.000 0.307 573 V C 0.172 176.270 176.094 0.007 0.000 1.061 573 V CA -0.609 61.695 62.300 0.006 0.000 1.024 573 V CB 0.628 32.454 31.823 0.006 0.000 1.049 573 V HN 0.875 nan 8.190 nan 0.000 0.471 574 D N -0.135 120.270 120.400 0.007 0.000 3.079 574 D HA -0.156 4.482 4.640 -0.003 0.000 0.214 574 D C 0.168 176.472 176.300 0.007 0.000 1.145 574 D CA 1.664 55.669 54.000 0.007 0.000 0.958 574 D CB -1.075 39.730 40.800 0.007 0.000 1.117 574 D HN 1.103 nan 8.370 nan 0.000 0.416 575 D N 0.418 120.824 120.400 0.010 0.000 2.478 575 D HA 0.638 5.276 4.640 -0.003 0.000 0.269 575 D C 0.277 176.584 176.300 0.012 0.000 1.232 575 D CA -0.686 53.322 54.000 0.013 0.000 1.059 575 D CB 1.141 41.953 40.800 0.021 0.000 1.104 575 D HN 0.158 nan 8.370 nan 0.000 0.566 576 L N -2.106 119.126 121.223 0.015 0.000 2.643 576 L HA 0.449 4.787 4.340 -0.003 0.000 0.256 576 L C -1.648 175.232 176.870 0.018 0.000 0.931 576 L CA -0.030 54.818 54.840 0.013 0.000 0.895 576 L CB 2.208 44.271 42.059 0.007 0.000 1.430 576 L HN 0.542 nan 8.230 nan 0.000 0.419 577 T N 3.585 118.149 114.554 0.017 0.000 2.815 577 T HA 0.951 5.300 4.350 -0.003 0.000 0.289 577 T C -0.668 174.039 174.700 0.013 0.000 1.000 577 T CA 0.069 62.180 62.100 0.018 0.000 0.958 577 T CB 1.343 70.221 68.868 0.017 0.000 0.944 577 T HN 0.912 nan 8.240 nan 0.000 0.442 578 A N 2.362 125.191 122.820 0.015 0.000 2.566 578 A HA 1.060 5.379 4.320 -0.003 0.000 0.292 578 A C -0.138 177.462 177.584 0.027 0.000 1.112 578 A CA -0.492 51.556 52.037 0.018 0.000 0.707 578 A CB 1.877 20.891 19.000 0.023 0.000 1.302 578 A HN 1.089 nan 8.150 nan 0.000 0.409 579 G N -1.366 107.457 108.800 0.039 0.000 2.650 579 G HA2 0.680 4.638 3.960 -0.003 0.000 0.310 579 G HA3 0.680 4.638 3.960 -0.003 0.000 0.310 579 G C -1.242 173.741 174.900 0.140 0.000 1.270 579 G CA 0.236 45.370 45.100 0.057 0.000 0.810 579 G HN 1.785 nan 8.290 nan 0.000 0.493 580 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 580 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 580 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 580 Y CB 0.000 38.446 38.460 -0.023 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758