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 2erv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVSAAVGAT GQSGMTYRLG LSWDWDKSWW QTSTGRLTGY WDAGYTYWEG DATA SEQUENCE GDEGAGKHSL SFAPVFVYEF AGDSIKPFIE AGIGVAAFSG TRVGDQNLGS DATA SEQUENCE SLNFEDRIGA GLKFANGQSV GVRAIHYSNA GLKQPNDGIE SYSLFYKIPI 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.417 177.584 -0.279 0.000 1.274 1 A CA 0.000 51.840 52.037 -0.328 0.000 0.836 1 A CB 0.000 18.754 19.000 -0.411 0.000 0.831 2 D N 0.415 120.590 120.400 -0.375 0.000 2.738 2 D HA 0.494 5.135 4.640 0.001 0.000 0.237 2 D C -1.149 174.996 176.300 -0.259 0.000 1.123 2 D CA -0.294 53.549 54.000 -0.263 0.000 0.856 2 D CB 2.527 43.154 40.800 -0.289 0.000 1.552 2 D HN 0.522 nan 8.370 nan 0.000 0.480 3 V N 1.129 120.958 119.914 -0.142 0.000 2.630 3 V HA 0.685 4.806 4.120 0.001 0.000 0.305 3 V C -0.565 175.513 176.094 -0.026 0.000 1.046 3 V CA -0.109 62.136 62.300 -0.092 0.000 0.934 3 V CB 1.687 33.486 31.823 -0.039 0.000 1.003 3 V HN 0.762 nan 8.190 nan 0.000 0.451 4 S N 4.826 120.530 115.700 0.006 0.000 2.569 4 S HA 0.950 5.421 4.470 0.001 0.000 0.280 4 S C -0.683 173.991 174.600 0.123 0.000 1.111 4 S CA -0.254 57.995 58.200 0.083 0.000 0.887 4 S CB 1.898 65.123 63.200 0.042 0.000 1.095 4 S HN 1.754 nan 8.310 nan 0.000 0.476 5 A N 0.784 123.718 122.820 0.189 0.000 2.386 5 A HA 0.986 5.307 4.320 0.001 0.000 0.311 5 A C -0.456 177.260 177.584 0.221 0.000 1.068 5 A CA -0.619 51.525 52.037 0.178 0.000 0.743 5 A CB 1.412 20.508 19.000 0.159 0.000 1.258 5 A HN 2.008 nan 8.150 nan 0.000 0.429 6 A N 1.359 124.289 122.820 0.182 0.000 2.459 6 A HA 0.671 4.992 4.320 0.001 0.000 0.296 6 A C -1.168 176.482 177.584 0.110 0.000 1.039 6 A CA -0.387 51.757 52.037 0.180 0.000 0.698 6 A CB 1.275 20.385 19.000 0.184 0.000 1.261 6 A HN 1.315 nan 8.150 nan 0.000 0.405 7 V N 1.427 121.394 119.914 0.089 0.000 2.581 7 V HA 0.925 5.046 4.120 0.001 0.000 0.303 7 V C 0.736 176.794 176.094 -0.060 0.000 1.041 7 V CA 0.405 62.697 62.300 -0.013 0.000 0.907 7 V CB 1.563 33.421 31.823 0.060 0.000 0.994 7 V HN 1.530 nan 8.190 nan 0.000 0.442 8 G N 1.821 110.510 108.800 -0.185 0.000 2.682 8 G HA2 0.869 4.829 3.960 0.001 0.000 0.303 8 G HA3 0.869 4.829 3.960 0.001 0.000 0.303 8 G C -1.489 173.338 174.900 -0.121 0.000 1.341 8 G CA -0.066 44.978 45.100 -0.092 0.000 0.784 8 G HN 1.158 nan 8.290 nan 0.000 0.497 9 A N -0.695 122.132 122.820 0.011 0.000 2.539 9 A HA 0.904 5.224 4.320 0.001 0.000 0.296 9 A C 0.219 177.919 177.584 0.192 0.000 1.073 9 A CA 0.289 52.359 52.037 0.055 0.000 0.700 9 A CB 1.192 20.235 19.000 0.073 0.000 1.296 9 A HN 1.849 nan 8.150 nan 0.000 0.405 10 T N -1.334 113.341 114.554 0.201 0.000 2.810 10 T HA 0.489 4.839 4.350 0.001 0.000 0.277 10 T C 1.430 176.340 174.700 0.349 0.000 0.973 10 T CA 0.270 62.548 62.100 0.297 0.000 0.949 10 T CB 0.837 69.875 68.868 0.282 0.000 1.075 10 T HN 1.446 nan 8.240 nan 0.000 0.537 11 G N -0.325 108.708 108.800 0.388 0.000 2.479 11 G HA2 -0.122 3.838 3.960 0.001 0.000 0.220 11 G HA3 -0.122 3.838 3.960 0.001 0.000 0.220 11 G C 1.131 176.127 174.900 0.160 0.000 1.115 11 G CA 0.396 45.677 45.100 0.302 0.000 0.757 11 G HN 0.673 nan 8.290 nan 0.000 0.560 12 Q N -0.233 119.653 119.800 0.145 0.000 2.246 12 Q HA 0.380 4.721 4.340 0.001 0.000 0.202 12 Q C 1.256 177.307 176.000 0.085 0.000 0.883 12 Q CA 0.287 56.147 55.803 0.095 0.000 0.952 12 Q CB 0.545 29.331 28.738 0.080 0.000 1.078 12 Q HN 0.226 nan 8.270 nan 0.000 0.493 13 S N -1.129 114.630 115.700 0.099 0.000 3.490 13 S HA -0.155 4.316 4.470 0.001 0.000 0.301 13 S C 0.527 175.170 174.600 0.071 0.000 1.233 13 S CA 0.347 58.593 58.200 0.076 0.000 0.914 13 S CB -1.616 61.616 63.200 0.052 0.000 1.047 13 S HN 0.670 nan 8.310 nan 0.000 0.602 14 G N 0.533 109.385 108.800 0.087 0.000 2.448 14 G HA2 0.620 4.581 3.960 0.001 0.000 0.285 14 G HA3 0.620 4.581 3.960 0.001 0.000 0.285 14 G C 0.042 174.963 174.900 0.035 0.000 1.176 14 G CA -0.640 44.505 45.100 0.075 0.000 0.852 14 G HN 0.181 nan 8.290 nan 0.000 0.530 15 M N 1.130 120.725 119.600 -0.009 0.000 2.255 15 M HA 0.363 4.844 4.480 0.001 0.000 0.336 15 M C 0.647 176.753 176.300 -0.324 0.000 1.135 15 M CA -0.329 54.855 55.300 -0.193 0.000 1.145 15 M CB 0.886 33.373 32.600 -0.187 0.000 1.473 15 M HN 0.655 nan 8.290 nan 0.000 0.462 16 T N -0.126 114.081 114.554 -0.579 0.000 2.906 16 T HA 0.767 5.118 4.350 0.001 0.000 0.295 16 T C -1.306 172.926 174.700 -0.780 0.000 1.061 16 T CA -0.695 61.008 62.100 -0.662 0.000 1.000 16 T CB 1.506 69.912 68.868 -0.769 0.000 1.103 16 T HN 0.453 nan 8.240 nan 0.000 0.486 17 Y N 0.034 120.196 120.300 -0.229 0.000 2.421 17 Y HA 0.693 5.243 4.550 0.001 0.000 0.339 17 Y C 0.145 175.941 175.900 -0.172 0.000 0.996 17 Y CA -1.041 56.999 58.100 -0.101 0.000 1.046 17 Y CB 2.301 40.772 38.460 0.017 0.000 1.226 17 Y HN 0.781 nan 8.280 nan 0.000 0.445 18 R N 3.889 124.404 120.500 0.025 0.000 2.575 18 R HA 0.733 5.074 4.340 0.001 0.000 0.293 18 R C -2.149 174.199 176.300 0.080 0.000 0.983 18 R CA -0.574 55.507 56.100 -0.032 0.000 0.887 18 R CB 1.330 31.588 30.300 -0.070 0.000 1.184 18 R HN 0.827 nan 8.270 nan 0.000 0.445 19 L N 2.957 124.258 121.223 0.131 0.000 2.346 19 L HA 0.738 5.079 4.340 0.001 0.000 0.274 19 L C 0.149 177.110 176.870 0.151 0.000 1.007 19 L CA -0.816 54.126 54.840 0.169 0.000 0.818 19 L CB 2.288 44.493 42.059 0.243 0.000 1.284 19 L HN 0.874 nan 8.230 nan 0.000 0.424 20 G N 2.775 111.631 108.800 0.094 0.000 2.660 20 G HA2 0.750 4.711 3.960 0.001 0.000 0.294 20 G HA3 0.750 4.711 3.960 0.001 0.000 0.294 20 G C -1.711 173.181 174.900 -0.014 0.000 1.369 20 G CA -0.497 44.642 45.100 0.064 0.000 0.912 20 G HN 0.364 nan 8.290 nan 0.000 0.479 21 L N 0.489 121.681 121.223 -0.051 0.000 2.381 21 L HA 0.701 5.042 4.340 0.001 0.000 0.268 21 L C -0.209 176.398 176.870 -0.438 0.000 0.997 21 L CA -0.778 53.868 54.840 -0.323 0.000 0.818 21 L CB 2.560 44.385 42.059 -0.390 0.000 1.310 21 L HN 0.493 nan 8.230 nan 0.000 0.416 22 S N 1.222 116.537 115.700 -0.643 0.000 2.536 22 S HA 0.605 5.075 4.470 0.001 0.000 0.287 22 S C -1.667 172.635 174.600 -0.497 0.000 1.101 22 S CA -0.621 57.369 58.200 -0.349 0.000 0.950 22 S CB 1.665 64.599 63.200 -0.444 0.000 1.056 22 S HN 0.407 nan 8.310 nan 0.000 0.481 23 W N 1.864 123.283 121.300 0.198 0.000 2.499 23 W HA 0.264 4.925 4.660 0.002 0.000 0.320 23 W C -0.745 175.888 176.519 0.190 0.000 1.010 23 W CA -0.831 56.643 57.345 0.215 0.000 1.267 23 W CB 1.087 30.759 29.460 0.353 0.000 1.316 23 W HN 0.570 nan 8.180 nan 0.000 0.431 24 D N 1.170 121.690 120.400 0.200 0.000 2.455 24 D HA -0.054 4.587 4.640 0.001 0.000 0.241 24 D C 1.059 177.495 176.300 0.226 0.000 1.138 24 D CA 0.607 54.645 54.000 0.064 0.000 0.877 24 D CB 0.936 41.730 40.800 -0.010 0.000 1.187 24 D HN 0.238 nan 8.370 nan 0.000 0.451 25 W N 1.487 122.783 121.300 -0.007 0.000 2.465 25 W HA -0.052 4.608 4.660 0.001 0.000 0.268 25 W C 0.671 177.160 176.519 -0.050 0.000 1.242 25 W CA 0.224 57.542 57.345 -0.045 0.000 1.248 25 W CB -0.704 28.655 29.460 -0.168 0.000 1.118 25 W HN 0.512 nan 8.180 nan 0.000 0.587 26 D N 0.311 120.784 120.400 0.121 0.000 2.737 26 D HA -0.207 4.434 4.640 0.001 0.000 0.233 26 D C -0.241 176.009 176.300 -0.083 0.000 1.155 26 D CA 1.180 55.188 54.000 0.013 0.000 0.667 26 D CB -0.984 39.838 40.800 0.037 0.000 1.060 26 D HN 0.271 nan 8.370 nan 0.000 0.427 27 K N -0.178 120.129 120.400 -0.155 0.000 2.468 27 K HA 0.570 4.891 4.320 0.001 0.000 0.252 27 K C -0.781 175.399 176.600 -0.701 0.000 0.932 27 K CA -0.612 55.403 56.287 -0.453 0.000 0.794 27 K CB 2.452 34.634 32.500 -0.531 0.000 1.241 27 K HN -0.180 nan 8.250 nan 0.000 0.428 28 S N 0.927 116.130 115.700 -0.829 0.000 2.570 28 S HA 0.602 5.073 4.470 0.001 0.000 0.286 28 S C -1.313 172.770 174.600 -0.861 0.000 1.099 28 S CA -0.922 56.862 58.200 -0.693 0.000 0.913 28 S CB 1.140 64.150 63.200 -0.316 0.000 1.085 28 S HN 0.424 nan 8.310 nan 0.000 0.480 29 W N -0.081 121.155 121.300 -0.107 0.000 3.032 29 W HA 0.302 4.964 4.660 0.003 0.000 0.341 29 W C -0.920 175.585 176.519 -0.023 0.000 1.202 29 W CA -0.730 56.518 57.345 -0.163 0.000 1.132 29 W CB 0.373 29.550 29.460 -0.471 0.000 1.465 29 W HN 0.835 nan 8.180 nan 0.000 0.576 30 W N 0.663 122.143 121.300 0.300 0.000 6.170 30 W HA -0.220 4.440 4.660 0.001 0.000 0.394 30 W C -0.092 176.511 176.519 0.141 0.000 1.480 30 W CA -0.074 57.392 57.345 0.201 0.000 1.027 30 W CB -2.842 26.755 29.460 0.228 0.000 2.638 30 W HN 0.281 nan 8.180 nan 0.000 1.547 31 Q N 0.111 120.067 119.800 0.261 0.000 2.293 31 Q HA 0.519 4.860 4.340 0.001 0.000 0.263 31 Q C 1.025 177.106 176.000 0.135 0.000 1.002 31 Q CA 0.719 56.603 55.803 0.136 0.000 0.910 31 Q CB 1.040 29.809 28.738 0.051 0.000 1.185 31 Q HN 0.206 nan 8.270 nan 0.000 0.401 32 T N -2.891 111.739 114.554 0.125 0.000 2.696 32 T HA 0.334 4.685 4.350 0.001 0.000 0.291 32 T C 0.918 175.674 174.700 0.094 0.000 1.095 32 T CA -0.288 61.879 62.100 0.111 0.000 1.026 32 T CB 0.730 69.675 68.868 0.129 0.000 1.390 32 T HN 0.441 nan 8.240 nan 0.000 0.513 33 S N -0.351 115.402 115.700 0.089 0.000 2.442 33 S HA -0.094 4.377 4.470 0.001 0.000 0.236 33 S C 1.757 176.428 174.600 0.120 0.000 1.007 33 S CA 1.537 59.789 58.200 0.086 0.000 0.965 33 S CB -1.371 61.872 63.200 0.073 0.000 0.773 33 S HN 0.763 nan 8.310 nan 0.000 0.504 34 T N 1.245 115.893 114.554 0.157 0.000 2.821 34 T HA 0.436 4.786 4.350 0.001 0.000 0.267 34 T C 1.065 175.923 174.700 0.264 0.000 1.046 34 T CA 1.147 63.392 62.100 0.241 0.000 1.139 34 T CB -0.567 68.458 68.868 0.263 0.000 0.871 34 T HN 0.852 nan 8.240 nan 0.000 0.454 35 G N 0.713 109.598 108.800 0.142 0.000 2.368 35 G HA2 0.442 4.403 3.960 0.001 0.000 0.269 35 G HA3 0.442 4.403 3.960 0.001 0.000 0.269 35 G C -1.856 172.904 174.900 -0.234 0.000 1.291 35 G CA -0.724 44.310 45.100 -0.110 0.000 0.903 35 G HN 0.535 nan 8.290 nan 0.000 0.483 36 R N -1.434 118.657 120.500 -0.683 0.000 2.692 36 R HA 0.735 5.075 4.340 0.001 0.000 0.269 36 R C -1.651 174.299 176.300 -0.584 0.000 1.030 36 R CA -0.954 54.922 56.100 -0.373 0.000 0.882 36 R CB 1.661 31.846 30.300 -0.191 0.000 1.250 36 R HN 0.920 nan 8.270 nan 0.000 0.465 37 L N 1.091 122.290 121.223 -0.039 0.000 2.326 37 L HA 0.586 4.927 4.340 0.001 0.000 0.278 37 L C -0.354 176.609 176.870 0.155 0.000 1.092 37 L CA 0.760 55.676 54.840 0.127 0.000 0.810 37 L CB 1.686 43.838 42.059 0.156 0.000 1.153 37 L HN 0.936 nan 8.230 nan 0.000 0.439 38 T N 2.364 116.996 114.554 0.129 0.000 2.587 38 T HA 0.909 5.260 4.350 0.001 0.000 0.282 38 T C -0.671 173.975 174.700 -0.090 0.000 1.018 38 T CA -0.155 61.993 62.100 0.079 0.000 1.120 38 T CB 1.039 69.830 68.868 -0.128 0.000 1.538 38 T HN 0.971 nan 8.240 nan 0.000 0.480 39 G N -0.415 108.061 108.800 -0.540 0.000 2.342 39 G HA2 0.562 4.523 3.960 0.001 0.000 0.297 39 G HA3 0.562 4.523 3.960 0.001 0.000 0.297 39 G C -2.278 171.591 174.900 -1.718 0.000 1.313 39 G CA -0.043 44.174 45.100 -1.471 0.000 0.830 39 G HN 1.283 nan 8.290 nan 0.000 0.506 40 Y N -3.066 116.029 120.300 -2.009 0.000 2.609 40 Y HA 0.741 5.292 4.550 0.003 0.000 0.336 40 Y C -1.642 173.806 175.900 -0.754 0.000 1.129 40 Y CA -2.521 54.830 58.100 -1.247 0.000 1.040 40 Y CB 0.864 38.978 38.460 -0.577 0.000 1.310 40 Y HN 0.640 nan 8.280 nan 0.000 0.460 41 W N 1.686 123.090 121.300 0.175 0.000 2.351 41 W HA 0.486 5.146 4.660 0.000 0.000 0.311 41 W C -0.766 175.882 176.519 0.215 0.000 1.168 41 W CA 0.090 57.537 57.345 0.171 0.000 1.200 41 W CB 1.446 31.169 29.460 0.438 0.000 1.221 41 W HN 0.545 nan 8.180 nan 0.000 0.519 42 D N 2.099 122.569 120.400 0.116 0.000 2.492 42 D HA 0.559 5.199 4.640 0.001 0.000 0.248 42 D C -1.079 175.302 176.300 0.135 0.000 1.101 42 D CA -0.436 53.672 54.000 0.179 0.000 0.840 42 D CB 1.149 41.995 40.800 0.077 0.000 1.209 42 D HN 0.355 nan 8.370 nan 0.000 0.524 43 A N 2.567 125.614 122.820 0.378 0.000 2.304 43 A HA 0.799 5.120 4.320 0.001 0.000 0.323 43 A C 0.169 177.916 177.584 0.272 0.000 1.195 43 A CA -0.400 51.906 52.037 0.447 0.000 0.826 43 A CB 1.324 20.718 19.000 0.657 0.000 1.184 43 A HN 0.538 nan 8.150 nan 0.000 0.496 44 G N 0.209 109.158 108.800 0.248 0.000 2.617 44 G HA2 0.523 4.484 3.960 0.001 0.000 0.306 44 G HA3 0.523 4.484 3.960 0.001 0.000 0.306 44 G C -1.570 173.457 174.900 0.211 0.000 1.360 44 G CA -0.358 44.853 45.100 0.184 0.000 0.983 44 G HN 0.899 nan 8.290 nan 0.000 0.496 45 Y N 1.483 121.842 120.300 0.098 0.000 2.328 45 Y HA 0.722 5.272 4.550 0.001 0.000 0.336 45 Y C -0.485 175.464 175.900 0.083 0.000 0.960 45 Y CA -0.775 57.382 58.100 0.095 0.000 1.134 45 Y CB 2.070 40.590 38.460 0.099 0.000 1.166 45 Y HN 0.456 nan 8.280 nan 0.000 0.464 46 T N 7.009 121.062 114.554 -0.834 0.000 2.841 46 T HA 0.261 4.612 4.350 0.001 0.000 0.283 46 T C -1.873 172.401 174.700 -0.710 0.000 1.000 46 T CA -0.475 61.206 62.100 -0.699 0.000 0.977 46 T CB 0.815 69.355 68.868 -0.548 0.000 0.979 46 T HN 0.559 nan 8.240 nan 0.000 0.446 47 Y N 1.645 121.580 120.300 -0.609 0.000 2.360 47 Y HA 0.596 5.147 4.550 0.001 0.000 0.337 47 Y C -1.732 173.968 175.900 -0.333 0.000 1.039 47 Y CA -1.421 56.495 58.100 -0.305 0.000 1.109 47 Y CB 0.970 39.404 38.460 -0.043 0.000 1.201 47 Y HN 0.679 nan 8.280 nan 0.000 0.458 48 W N 5.925 126.740 121.300 -0.808 0.000 2.411 48 W HA 0.363 5.024 4.660 0.002 0.000 0.317 48 W C -0.330 175.750 176.519 -0.732 0.000 1.030 48 W CA -0.879 56.153 57.345 -0.522 0.000 1.239 48 W CB 1.046 30.328 29.460 -0.297 0.000 1.304 48 W HN 0.545 nan 8.180 nan 0.000 0.437 49 E N 1.922 122.007 120.200 -0.192 0.000 2.481 49 E HA 0.202 4.553 4.350 0.001 0.000 0.263 49 E C 0.974 177.572 176.600 -0.003 0.000 0.992 49 E CA 0.210 56.601 56.400 -0.017 0.000 0.938 49 E CB 0.751 30.531 29.700 0.133 0.000 0.933 49 E HN 0.654 nan 8.360 nan 0.000 0.453 50 G N 1.842 110.658 108.800 0.027 0.000 2.667 50 G HA2 0.452 4.412 3.960 0.001 0.000 0.250 50 G HA3 0.452 4.412 3.960 0.001 0.000 0.250 50 G C 0.086 175.010 174.900 0.040 0.000 1.212 50 G CA 0.074 45.191 45.100 0.028 0.000 0.874 50 G HN 0.683 nan 8.290 nan 0.000 0.561 51 G N -0.983 107.833 108.800 0.027 0.000 2.896 51 G HA2 0.422 4.383 3.960 0.001 0.000 0.247 51 G HA3 0.422 4.383 3.960 0.001 0.000 0.247 51 G C 0.172 175.083 174.900 0.018 0.000 1.187 51 G CA 0.572 45.689 45.100 0.028 0.000 0.837 51 G HN 0.563 nan 8.290 nan 0.000 0.559 52 D N -0.513 119.894 120.400 0.012 0.000 2.355 52 D HA 0.081 4.721 4.640 0.001 0.000 0.218 52 D C 1.373 177.672 176.300 -0.002 0.000 1.004 52 D CA 0.976 54.981 54.000 0.008 0.000 0.880 52 D CB 0.390 41.196 40.800 0.010 0.000 0.911 52 D HN 0.297 nan 8.370 nan 0.000 0.528 53 E N 0.224 120.415 120.200 -0.014 0.000 2.132 53 E HA 0.201 4.552 4.350 0.001 0.000 0.193 53 E C 1.098 177.683 176.600 -0.026 0.000 0.951 53 E CA 0.748 57.132 56.400 -0.026 0.000 0.843 53 E CB 0.234 29.905 29.700 -0.048 0.000 0.807 53 E HN 0.313 nan 8.360 nan 0.000 0.467 54 G N 0.357 109.140 108.800 -0.029 0.000 2.533 54 G HA2 0.569 4.529 3.960 0.001 0.000 0.304 54 G HA3 0.569 4.529 3.960 0.001 0.000 0.304 54 G C -0.373 174.529 174.900 0.004 0.000 1.263 54 G CA -0.023 45.067 45.100 -0.017 0.000 0.964 54 G HN 0.203 nan 8.290 nan 0.000 0.479 55 A N 0.042 122.877 122.820 0.025 0.000 2.251 55 A HA 0.710 5.031 4.320 0.001 0.000 0.277 55 A C 1.282 178.884 177.584 0.030 0.000 1.313 55 A CA 0.414 52.479 52.037 0.047 0.000 0.813 55 A CB -0.572 18.471 19.000 0.072 0.000 1.210 55 A HN 1.673 nan 8.150 nan 0.000 0.509 56 G N -0.686 108.151 108.800 0.063 0.000 2.432 56 G HA2 0.461 4.422 3.960 0.001 0.000 0.239 56 G HA3 0.461 4.422 3.960 0.001 0.000 0.239 56 G C -0.198 174.644 174.900 -0.096 0.000 1.291 56 G CA -0.098 44.965 45.100 -0.061 0.000 0.863 56 G HN 0.528 nan 8.290 nan 0.000 0.560 57 K N 0.216 120.440 120.400 -0.293 0.000 2.433 57 K HA 0.466 4.787 4.320 0.001 0.000 0.252 57 K C -0.752 175.713 176.600 -0.225 0.000 1.015 57 K CA -0.825 55.392 56.287 -0.116 0.000 0.860 57 K CB 2.088 34.594 32.500 0.009 0.000 1.359 57 K HN 0.670 nan 8.250 nan 0.000 0.452 58 H N -0.366 118.848 119.070 0.240 0.000 2.768 58 H HA 0.426 4.982 4.556 0.001 0.000 0.371 58 H C -0.542 174.821 175.328 0.058 0.000 1.151 58 H CA -0.700 55.492 56.048 0.241 0.000 1.165 58 H CB 2.282 32.284 29.762 0.400 0.000 1.722 58 H HN 0.688 nan 8.280 nan 0.000 0.543 59 S N 2.096 117.797 115.700 0.002 0.000 2.548 59 S HA 0.557 5.027 4.470 0.001 0.000 0.286 59 S C -1.274 173.271 174.600 -0.091 0.000 1.098 59 S CA -0.867 57.114 58.200 -0.364 0.000 0.930 59 S CB 1.904 64.362 63.200 -1.238 0.000 1.070 59 S HN 0.230 nan 8.310 nan 0.000 0.480 60 L N 2.838 124.035 121.223 -0.043 0.000 2.341 60 L HA 0.790 5.131 4.340 0.001 0.000 0.278 60 L C -0.001 176.921 176.870 0.087 0.000 1.005 60 L CA 0.095 54.996 54.840 0.101 0.000 0.818 60 L CB 1.684 43.821 42.059 0.130 0.000 1.259 60 L HN 1.115 nan 8.230 nan 0.000 0.418 61 S N 2.385 118.187 115.700 0.171 0.000 2.595 61 S HA 0.835 5.305 4.470 0.001 0.000 0.281 61 S C -1.095 173.705 174.600 0.333 0.000 1.117 61 S CA -0.711 57.630 58.200 0.235 0.000 0.873 61 S CB 2.324 65.685 63.200 0.269 0.000 1.108 61 S HN 0.308 nan 8.310 nan 0.000 0.477 62 F N 0.724 120.774 119.950 0.167 0.000 2.588 62 F HA 0.759 5.286 4.527 0.001 0.000 0.314 62 F C -1.002 174.924 175.800 0.211 0.000 1.134 62 F CA -0.160 57.953 58.000 0.189 0.000 0.961 62 F CB 1.627 40.711 39.000 0.140 0.000 1.239 62 F HN 1.152 nan 8.300 nan 0.000 0.448 63 A N 6.469 128.996 122.820 -0.487 0.000 2.520 63 A HA 0.819 5.140 4.320 0.001 0.000 0.298 63 A C -3.165 174.267 177.584 -0.253 0.000 1.051 63 A CA -1.720 50.192 52.037 -0.209 0.000 0.690 63 A CB 1.944 20.892 19.000 -0.087 0.000 1.281 63 A HN 0.363 nan 8.150 nan 0.000 0.402 64 P HA 0.389 nan 4.420 nan 0.000 0.276 64 P C -0.713 176.373 177.300 -0.356 0.000 1.230 64 P CA -0.008 62.984 63.100 -0.180 0.000 0.776 64 P CB 1.212 32.858 31.700 -0.090 0.000 0.888 65 V N 4.770 124.221 119.914 -0.771 0.000 2.483 65 V HA 0.325 4.446 4.120 0.001 0.000 0.297 65 V C -0.014 175.481 176.094 -0.998 0.000 1.027 65 V CA -0.489 61.322 62.300 -0.814 0.000 0.855 65 V CB 0.823 31.923 31.823 -1.205 0.000 0.995 65 V HN 0.338 nan 8.190 nan 0.000 0.424 66 F N 3.418 123.115 119.950 -0.422 0.000 2.389 66 F HA 0.614 5.141 4.527 0.002 0.000 0.337 66 F C 0.323 175.995 175.800 -0.215 0.000 1.112 66 F CA -0.236 57.581 58.000 -0.304 0.000 1.192 66 F CB 1.558 40.504 39.000 -0.091 0.000 1.185 66 F HN 0.174 nan 8.300 nan 0.000 0.552 67 V N 3.252 123.173 119.914 0.012 0.000 2.638 67 V HA 0.222 4.343 4.120 0.001 0.000 0.306 67 V C -1.409 174.760 176.094 0.125 0.000 1.052 67 V CA -1.084 61.250 62.300 0.057 0.000 0.885 67 V CB 1.804 33.574 31.823 -0.089 0.000 0.999 67 V HN 0.558 nan 8.190 nan 0.000 0.424 68 Y N 3.693 124.044 120.300 0.085 0.000 2.335 68 Y HA 0.509 5.060 4.550 0.002 0.000 0.339 68 Y C 0.227 176.088 175.900 -0.065 0.000 0.987 68 Y CA -0.160 57.924 58.100 -0.026 0.000 1.140 68 Y CB 1.176 39.572 38.460 -0.106 0.000 1.173 68 Y HN 0.731 nan 8.280 nan 0.000 0.486 69 E N 6.733 126.608 120.200 -0.542 0.000 2.129 69 E HA 0.264 4.615 4.350 0.001 0.000 0.268 69 E C -1.464 174.932 176.600 -0.341 0.000 0.900 69 E CA -0.637 55.642 56.400 -0.202 0.000 0.755 69 E CB 0.670 30.276 29.700 -0.157 0.000 1.117 69 E HN 0.571 nan 8.360 nan 0.000 0.410 70 F N 2.083 122.079 119.950 0.077 0.000 2.418 70 F HA 0.317 4.844 4.527 0.000 0.000 0.341 70 F C 1.152 176.984 175.800 0.052 0.000 1.120 70 F CA -0.337 57.739 58.000 0.126 0.000 1.232 70 F CB 0.819 39.927 39.000 0.180 0.000 1.175 70 F HN 0.524 nan 8.300 nan 0.000 0.569 71 A N 1.711 124.670 122.820 0.232 0.000 2.555 71 A HA 0.477 4.798 4.320 0.001 0.000 0.233 71 A C 0.545 178.206 177.584 0.128 0.000 1.060 71 A CA 0.769 52.886 52.037 0.135 0.000 0.759 71 A CB -0.586 18.487 19.000 0.122 0.000 0.995 71 A HN 1.125 nan 8.150 nan 0.000 0.506 72 G N 0.165 109.015 108.800 0.083 0.000 2.430 72 G HA2 0.446 4.407 3.960 0.001 0.000 0.300 72 G HA3 0.446 4.407 3.960 0.001 0.000 0.300 72 G C -0.566 174.366 174.900 0.054 0.000 1.330 72 G CA 0.455 45.597 45.100 0.071 0.000 0.813 72 G HN 0.728 nan 8.290 nan 0.000 0.487 73 D N -1.528 118.905 120.400 0.054 0.000 3.051 73 D HA 0.137 4.778 4.640 0.001 0.000 0.216 73 D C 2.503 178.842 176.300 0.065 0.000 1.454 73 D CA 1.416 55.447 54.000 0.051 0.000 1.400 73 D CB 0.193 41.020 40.800 0.046 0.000 0.975 73 D HN 0.564 nan 8.370 nan 0.000 0.212 74 S N -0.334 115.414 115.700 0.080 0.000 2.481 74 S HA 0.113 4.584 4.470 0.001 0.000 0.231 74 S C 0.699 175.406 174.600 0.179 0.000 0.996 74 S CA 0.211 58.483 58.200 0.120 0.000 0.942 74 S CB -0.404 62.862 63.200 0.111 0.000 0.768 74 S HN 0.350 nan 8.310 nan 0.000 0.520 75 I N 1.121 121.765 120.570 0.123 0.000 2.478 75 I HA 0.412 4.583 4.170 0.001 0.000 0.287 75 I C -1.080 175.055 176.117 0.030 0.000 1.042 75 I CA -0.701 60.642 61.300 0.071 0.000 1.067 75 I CB 2.222 40.285 38.000 0.105 0.000 1.233 75 I HN -0.055 nan 8.210 nan 0.000 0.431 76 K N 6.995 127.396 120.400 0.002 0.000 2.367 76 K HA 0.457 4.778 4.320 0.001 0.000 0.263 76 K C -2.667 174.005 176.600 0.120 0.000 1.000 76 K CA -1.728 54.605 56.287 0.075 0.000 0.891 76 K CB 1.564 34.109 32.500 0.076 0.000 1.117 76 K HN 0.177 nan 8.250 nan 0.000 0.443 77 P HA 0.035 nan 4.420 nan 0.000 0.269 77 P C -0.994 176.541 177.300 0.392 0.000 1.209 77 P CA -0.111 63.052 63.100 0.105 0.000 0.776 77 P CB 0.291 31.983 31.700 -0.013 0.000 0.876 78 F N 0.835 120.927 119.950 0.237 0.000 2.631 78 F HA 0.759 5.286 4.527 0.000 0.000 0.308 78 F C -1.134 174.839 175.800 0.289 0.000 1.097 78 F CA -1.559 56.614 58.000 0.287 0.000 0.952 78 F CB 1.041 40.114 39.000 0.122 0.000 1.307 78 F HN 0.189 nan 8.300 nan 0.000 0.450 79 I N 0.065 120.947 120.570 0.521 0.000 2.740 79 I HA 0.825 4.996 4.170 0.001 0.000 0.303 79 I C -1.294 175.079 176.117 0.427 0.000 1.044 79 I CA -0.869 60.658 61.300 0.378 0.000 1.064 79 I CB 2.294 40.483 38.000 0.316 0.000 1.249 79 I HN 0.947 nan 8.210 nan 0.000 0.433 80 E N 3.954 124.357 120.200 0.338 0.000 2.408 80 E HA 0.888 5.239 4.350 0.001 0.000 0.275 80 E C -1.687 175.002 176.600 0.148 0.000 0.935 80 E CA -1.308 55.237 56.400 0.242 0.000 0.775 80 E CB 2.513 32.362 29.700 0.248 0.000 1.277 80 E HN 0.973 nan 8.360 nan 0.000 0.455 81 A N 0.774 123.653 122.820 0.099 0.000 2.566 81 A HA 0.827 5.148 4.320 0.001 0.000 0.297 81 A C -0.679 176.947 177.584 0.070 0.000 1.059 81 A CA -0.109 51.975 52.037 0.077 0.000 0.691 81 A CB 1.850 20.902 19.000 0.086 0.000 1.282 81 A HN 0.941 nan 8.150 nan 0.000 0.401 82 G N 0.027 108.848 108.800 0.034 0.000 2.660 82 G HA2 0.729 4.690 3.960 0.001 0.000 0.290 82 G HA3 0.729 4.690 3.960 0.001 0.000 0.290 82 G C -1.154 173.773 174.900 0.046 0.000 1.432 82 G CA -0.141 44.982 45.100 0.039 0.000 0.807 82 G HN 1.621 nan 8.290 nan 0.000 0.485 83 I N -1.203 119.416 120.570 0.082 0.000 2.533 83 I HA 0.918 5.089 4.170 0.001 0.000 0.290 83 I C 0.226 176.425 176.117 0.137 0.000 1.056 83 I CA -0.939 60.423 61.300 0.103 0.000 1.057 83 I CB 1.931 40.000 38.000 0.115 0.000 1.240 83 I HN 0.869 nan 8.210 nan 0.000 0.423 84 G N 4.410 113.305 108.800 0.159 0.000 3.058 84 G HA2 0.764 4.725 3.960 0.001 0.000 0.282 84 G HA3 0.764 4.725 3.960 0.001 0.000 0.282 84 G C -0.986 174.067 174.900 0.255 0.000 1.248 84 G CA -0.358 44.864 45.100 0.204 0.000 0.822 84 G HN 0.981 nan 8.290 nan 0.000 0.579 85 V N -3.239 116.820 119.914 0.242 0.000 2.962 85 V HA 0.972 5.092 4.120 0.001 0.000 0.313 85 V C -0.282 175.941 176.094 0.215 0.000 1.099 85 V CA -0.545 61.864 62.300 0.181 0.000 0.971 85 V CB 1.205 33.100 31.823 0.120 0.000 1.028 85 V HN 1.971 nan 8.190 nan 0.000 0.430 86 A N 2.367 125.305 122.820 0.196 0.000 2.515 86 A HA 1.032 5.353 4.320 0.001 0.000 0.298 86 A C -0.377 177.282 177.584 0.124 0.000 1.059 86 A CA -0.299 51.850 52.037 0.187 0.000 0.698 86 A CB 1.841 21.042 19.000 0.336 0.000 1.289 86 A HN 2.464 nan 8.150 nan 0.000 0.404 87 A N 1.329 124.169 122.820 0.034 0.000 2.319 87 A HA 0.780 5.101 4.320 0.001 0.000 0.310 87 A C -0.998 176.578 177.584 -0.013 0.000 1.152 87 A CA -0.357 51.720 52.037 0.068 0.000 0.783 87 A CB 0.291 19.321 19.000 0.051 0.000 1.184 87 A HN 0.675 nan 8.150 nan 0.000 0.474 88 F N 1.333 121.258 119.950 -0.043 0.000 2.403 88 F HA 0.329 4.857 4.527 0.002 0.000 0.326 88 F C 1.864 177.663 175.800 -0.001 0.000 1.081 88 F CA 0.408 58.371 58.000 -0.061 0.000 1.041 88 F CB 2.044 40.926 39.000 -0.197 0.000 1.234 88 F HN 0.669 nan 8.300 nan 0.000 0.503 89 S N -0.054 115.778 115.700 0.221 0.000 2.561 89 S HA 0.331 4.802 4.470 0.001 0.000 0.225 89 S C 0.531 175.213 174.600 0.137 0.000 0.977 89 S CA 0.421 58.732 58.200 0.184 0.000 0.926 89 S CB -0.497 62.863 63.200 0.267 0.000 0.769 89 S HN 0.880 nan 8.310 nan 0.000 0.533 90 G N -0.044 108.826 108.800 0.117 0.000 2.645 90 G HA2 0.438 4.399 3.960 0.001 0.000 0.292 90 G HA3 0.438 4.399 3.960 0.001 0.000 0.292 90 G C 0.167 175.052 174.900 -0.026 0.000 1.415 90 G CA 0.022 45.147 45.100 0.041 0.000 0.785 90 G HN 0.212 nan 8.290 nan 0.000 0.483 91 T N -2.334 112.182 114.554 -0.063 0.000 3.065 91 T HA 0.269 4.620 4.350 0.001 0.000 0.252 91 T C 0.871 175.465 174.700 -0.177 0.000 1.099 91 T CA 0.211 62.235 62.100 -0.128 0.000 1.063 91 T CB 0.114 68.930 68.868 -0.087 0.000 0.948 91 T HN 0.325 nan 8.240 nan 0.000 0.506 92 R N 0.836 121.254 120.500 -0.137 0.000 2.387 92 R HA 0.702 5.043 4.340 0.001 0.000 0.314 92 R C -1.635 174.566 176.300 -0.165 0.000 0.958 92 R CA -0.555 55.459 56.100 -0.144 0.000 0.846 92 R CB 2.229 32.479 30.300 -0.082 0.000 1.147 92 R HN 0.098 nan 8.270 nan 0.000 0.447 93 V N 2.562 122.338 119.914 -0.230 0.000 2.686 93 V HA 0.545 4.665 4.120 0.001 0.000 0.306 93 V C 0.821 176.810 176.094 -0.174 0.000 1.065 93 V CA -0.199 61.951 62.300 -0.250 0.000 0.894 93 V CB 1.564 33.071 31.823 -0.526 0.000 1.004 93 V HN 1.058 nan 8.190 nan 0.000 0.424 94 G N 4.278 113.033 108.800 -0.075 0.000 2.622 94 G HA2 -0.282 3.679 3.960 0.001 0.000 0.307 94 G HA3 -0.282 3.679 3.960 0.001 0.000 0.307 94 G C 0.288 175.173 174.900 -0.025 0.000 1.226 94 G CA 0.835 45.927 45.100 -0.013 0.000 0.997 94 G HN 0.707 nan 8.290 nan 0.000 0.551 95 D N 1.795 122.187 120.400 -0.014 0.000 2.325 95 D HA 0.232 4.873 4.640 0.001 0.000 0.225 95 D C 0.735 177.012 176.300 -0.039 0.000 1.096 95 D CA 0.628 54.619 54.000 -0.014 0.000 0.844 95 D CB 0.322 41.127 40.800 0.008 0.000 0.925 95 D HN 0.311 nan 8.370 nan 0.000 0.513 96 Q N 0.460 120.211 119.800 -0.082 0.000 2.337 96 Q HA 0.269 4.609 4.340 0.001 0.000 0.266 96 Q C -0.430 175.486 176.000 -0.140 0.000 1.023 96 Q CA -0.580 55.157 55.803 -0.110 0.000 0.829 96 Q CB 1.822 30.466 28.738 -0.157 0.000 1.306 96 Q HN -0.106 nan 8.270 nan 0.000 0.449 97 N N 2.954 121.586 118.700 -0.113 0.000 2.527 97 N HA 0.184 4.924 4.740 0.001 0.000 0.236 97 N C 0.387 175.811 175.510 -0.143 0.000 0.999 97 N CA -0.058 52.920 53.050 -0.119 0.000 0.935 97 N CB 0.511 38.953 38.487 -0.075 0.000 1.132 97 N HN 0.575 nan 8.380 nan 0.000 0.511 98 L N 2.315 123.408 121.223 -0.216 0.000 2.376 98 L HA 0.103 4.443 4.340 0.001 0.000 0.219 98 L C 1.824 178.601 176.870 -0.155 0.000 1.133 98 L CA 0.837 55.531 54.840 -0.244 0.000 0.816 98 L CB -0.425 41.375 42.059 -0.431 0.000 0.933 98 L HN 0.779 nan 8.230 nan 0.000 0.449 99 G N 0.014 108.742 108.800 -0.121 0.000 2.900 99 G HA2 -0.337 3.624 3.960 0.001 0.000 0.223 99 G HA3 -0.337 3.624 3.960 0.001 0.000 0.223 99 G C 0.427 175.285 174.900 -0.070 0.000 1.293 99 G CA 0.375 45.429 45.100 -0.075 0.000 0.792 99 G HN 0.513 nan 8.290 nan 0.000 0.527 100 S N -0.592 115.056 115.700 -0.087 0.000 2.566 100 S HA 0.762 5.233 4.470 0.001 0.000 0.298 100 S C 0.839 175.387 174.600 -0.086 0.000 1.083 100 S CA 0.809 58.969 58.200 -0.066 0.000 0.978 100 S CB 2.041 65.214 63.200 -0.046 0.000 1.073 100 S HN 1.340 nan 8.310 nan 0.000 0.491 101 S N 1.433 117.115 115.700 -0.031 0.000 2.368 101 S HA 0.086 4.557 4.470 0.001 0.000 0.224 101 S C 0.668 175.324 174.600 0.094 0.000 1.029 101 S CA 0.358 58.580 58.200 0.036 0.000 0.988 101 S CB -0.807 62.424 63.200 0.052 0.000 0.838 101 S HN 0.645 nan 8.310 nan 0.000 0.462 102 L N 2.628 123.871 121.223 0.032 0.000 2.331 102 L HA 0.476 4.817 4.340 0.001 0.000 0.278 102 L C -0.008 176.847 176.870 -0.026 0.000 1.106 102 L CA -0.420 54.430 54.840 0.015 0.000 0.824 102 L CB 0.465 42.498 42.059 -0.044 0.000 1.142 102 L HN 0.316 nan 8.230 nan 0.000 0.443 103 N N 1.652 120.355 118.700 0.005 0.000 2.591 103 N HA 0.454 5.195 4.740 0.001 0.000 0.263 103 N C -1.149 174.353 175.510 -0.013 0.000 1.308 103 N CA -0.585 52.475 53.050 0.016 0.000 0.837 103 N CB 2.154 40.746 38.487 0.175 0.000 1.548 103 N HN 0.163 nan 8.380 nan 0.000 0.493 104 F N 0.931 120.966 119.950 0.143 0.000 2.380 104 F HA 0.279 4.807 4.527 0.001 0.000 0.325 104 F C 1.144 177.008 175.800 0.107 0.000 1.136 104 F CA -0.255 57.818 58.000 0.122 0.000 1.171 104 F CB 0.756 39.802 39.000 0.077 0.000 1.230 104 F HN 0.278 nan 8.300 nan 0.000 0.554 105 E N 1.493 121.831 120.200 0.230 0.000 2.185 105 E HA 0.212 4.563 4.350 0.001 0.000 0.261 105 E C -1.769 174.803 176.600 -0.046 0.000 0.879 105 E CA -0.783 55.561 56.400 -0.094 0.000 0.756 105 E CB 0.774 30.460 29.700 -0.023 0.000 1.152 105 E HN 0.484 nan 8.360 nan 0.000 0.416 106 D N 4.619 124.963 120.400 -0.093 0.000 2.308 106 D HA 0.338 4.978 4.640 0.001 0.000 0.242 106 D C -0.407 175.865 176.300 -0.046 0.000 1.059 106 D CA -0.411 53.584 54.000 -0.008 0.000 0.830 106 D CB 1.314 42.157 40.800 0.071 0.000 1.161 106 D HN 0.478 nan 8.370 nan 0.000 0.494 107 R N 1.068 121.554 120.500 -0.024 0.000 2.725 107 R HA 0.793 5.134 4.340 0.001 0.000 0.277 107 R C -0.539 175.773 176.300 0.019 0.000 0.987 107 R CA -0.925 55.163 56.100 -0.021 0.000 0.901 107 R CB 1.595 31.867 30.300 -0.046 0.000 1.207 107 R HN 0.424 nan 8.270 nan 0.000 0.463 108 I N -2.203 118.394 120.570 0.045 0.000 3.042 108 I HA 0.951 5.121 4.170 0.001 0.000 0.310 108 I C -0.482 175.702 176.117 0.112 0.000 1.117 108 I CA -1.144 60.203 61.300 0.079 0.000 1.003 108 I CB 2.743 40.792 38.000 0.081 0.000 1.228 108 I HN 0.842 nan 8.210 nan 0.000 0.443 109 G N 1.215 110.104 108.800 0.150 0.000 2.523 109 G HA2 0.798 4.759 3.960 0.001 0.000 0.291 109 G HA3 0.798 4.759 3.960 0.001 0.000 0.291 109 G C -2.166 172.841 174.900 0.179 0.000 1.450 109 G CA -0.315 44.908 45.100 0.204 0.000 0.790 109 G HN 1.190 nan 8.290 nan 0.000 0.496 110 A N -1.074 121.803 122.820 0.095 0.000 2.574 110 A HA 1.080 5.401 4.320 0.001 0.000 0.297 110 A C 0.080 177.370 177.584 -0.490 0.000 1.062 110 A CA 0.402 52.330 52.037 -0.182 0.000 0.686 110 A CB 1.663 20.607 19.000 -0.093 0.000 1.285 110 A HN 2.495 nan 8.150 nan 0.000 0.403 111 G N -0.536 107.537 108.800 -1.212 0.000 2.435 111 G HA2 0.563 4.524 3.960 0.001 0.000 0.296 111 G HA3 0.563 4.524 3.960 0.001 0.000 0.296 111 G C -1.971 172.395 174.900 -0.891 0.000 1.240 111 G CA -0.555 43.971 45.100 -0.956 0.000 0.872 111 G HN 0.991 nan 8.290 nan 0.000 0.480 112 L N 0.481 121.422 121.223 -0.471 0.000 2.362 112 L HA 0.640 4.981 4.340 0.001 0.000 0.275 112 L C -0.388 176.247 176.870 -0.391 0.000 0.998 112 L CA -0.853 53.761 54.840 -0.377 0.000 0.820 112 L CB 2.286 44.056 42.059 -0.482 0.000 1.270 112 L HN 0.557 nan 8.230 nan 0.000 0.415 113 K N 2.539 122.815 120.400 -0.207 0.000 2.235 113 K HA 0.593 4.914 4.320 0.001 0.000 0.266 113 K C -1.066 175.285 176.600 -0.415 0.000 0.980 113 K CA -0.311 55.801 56.287 -0.291 0.000 0.849 113 K CB 0.907 33.356 32.500 -0.086 0.000 1.098 113 K HN 0.177 nan 8.250 nan 0.000 0.445 114 F N 2.101 122.066 119.950 0.024 0.000 2.380 114 F HA 0.378 4.905 4.527 0.001 0.000 0.321 114 F C 1.550 177.356 175.800 0.010 0.000 1.103 114 F CA -0.408 57.605 58.000 0.020 0.000 1.067 114 F CB 0.828 39.843 39.000 0.024 0.000 1.265 114 F HN 0.717 nan 8.300 nan 0.000 0.517 115 A N 1.115 124.071 122.820 0.228 0.000 1.972 115 A HA -0.200 4.121 4.320 0.001 0.000 0.219 115 A C 1.755 179.394 177.584 0.091 0.000 1.169 115 A CA 1.700 53.807 52.037 0.117 0.000 0.635 115 A CB -1.061 17.997 19.000 0.097 0.000 0.810 115 A HN 0.776 nan 8.150 nan 0.000 0.446 116 N N -0.600 118.170 118.700 0.116 0.000 2.515 116 N HA 0.186 4.926 4.740 0.001 0.000 0.191 116 N C 1.024 176.576 175.510 0.070 0.000 1.182 116 N CA 1.220 54.317 53.050 0.079 0.000 0.879 116 N CB -0.594 37.935 38.487 0.071 0.000 0.984 116 N HN 0.807 nan 8.380 nan 0.000 0.453 117 G N -0.872 107.968 108.800 0.068 0.000 2.179 117 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 117 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 117 G C -0.183 174.724 174.900 0.012 0.000 0.977 117 G CA 0.359 45.467 45.100 0.014 0.000 0.641 117 G HN 0.544 nan 8.290 nan 0.000 0.533 118 Q N 0.353 120.216 119.800 0.105 0.000 2.317 118 Q HA 0.612 4.953 4.340 0.001 0.000 0.229 118 Q C 0.392 176.409 176.000 0.029 0.000 0.984 118 Q CA 0.397 56.250 55.803 0.083 0.000 0.911 118 Q CB 1.373 30.248 28.738 0.228 0.000 1.217 118 Q HN 0.768 nan 8.270 nan 0.000 0.501 119 S N -0.792 114.776 115.700 -0.219 0.000 2.579 119 S HA 0.739 5.210 4.470 0.001 0.000 0.272 119 S C -1.312 172.980 174.600 -0.512 0.000 1.141 119 S CA -0.882 57.165 58.200 -0.256 0.000 0.843 119 S CB 1.855 65.023 63.200 -0.052 0.000 1.122 119 S HN 0.434 nan 8.310 nan 0.000 0.468 120 V N 0.328 120.005 119.914 -0.395 0.000 2.925 120 V HA 0.972 5.093 4.120 0.001 0.000 0.311 120 V C 0.029 175.702 176.094 -0.701 0.000 1.104 120 V CA 0.666 62.653 62.300 -0.523 0.000 0.954 120 V CB 1.630 33.436 31.823 -0.028 0.000 1.022 120 V HN 1.775 nan 8.190 nan 0.000 0.427 121 G N 3.079 111.186 108.800 -1.156 0.000 2.430 121 G HA2 0.615 4.576 3.960 0.001 0.000 0.300 121 G HA3 0.615 4.576 3.960 0.001 0.000 0.300 121 G C -1.317 173.308 174.900 -0.458 0.000 1.330 121 G CA 0.144 44.778 45.100 -0.777 0.000 0.813 121 G HN 1.656 nan 8.290 nan 0.000 0.487 122 V N -2.322 117.591 119.914 -0.001 0.000 2.815 122 V HA 0.972 5.093 4.120 0.001 0.000 0.314 122 V C -0.330 175.970 176.094 0.344 0.000 1.064 122 V CA -1.186 61.218 62.300 0.174 0.000 0.952 122 V CB 1.874 33.748 31.823 0.086 0.000 1.020 122 V HN 0.983 nan 8.190 nan 0.000 0.439 123 R N 1.424 122.108 120.500 0.307 0.000 2.673 123 R HA 0.840 5.181 4.340 0.001 0.000 0.281 123 R C -0.986 175.413 176.300 0.165 0.000 0.991 123 R CA -0.021 56.216 56.100 0.228 0.000 0.896 123 R CB 2.257 32.673 30.300 0.193 0.000 1.201 123 R HN 1.264 nan 8.270 nan 0.000 0.457 124 A N 4.868 127.760 122.820 0.121 0.000 2.330 124 A HA 0.676 4.997 4.320 0.001 0.000 0.313 124 A C -0.931 176.631 177.584 -0.036 0.000 1.124 124 A CA -0.620 51.443 52.037 0.045 0.000 0.774 124 A CB 0.637 19.746 19.000 0.182 0.000 1.198 124 A HN 0.634 nan 8.150 nan 0.000 0.465 125 I N 1.872 122.371 120.570 -0.118 0.000 2.545 125 I HA 0.377 4.548 4.170 0.001 0.000 0.292 125 I C -0.584 175.476 176.117 -0.096 0.000 1.040 125 I CA -0.597 60.636 61.300 -0.112 0.000 1.068 125 I CB 2.354 40.296 38.000 -0.096 0.000 1.251 125 I HN 0.900 nan 8.210 nan 0.000 0.424 126 H N 5.223 124.148 119.070 -0.242 0.000 2.572 126 H HA 0.584 5.140 4.556 0.001 0.000 0.359 126 H C -1.993 173.202 175.328 -0.221 0.000 1.134 126 H CA -0.516 55.455 56.048 -0.129 0.000 1.187 126 H CB 1.391 31.124 29.762 -0.049 0.000 1.597 126 H HN 0.387 nan 8.280 nan 0.000 0.524 127 Y N 3.115 123.067 120.300 -0.580 0.000 2.350 127 Y HA 0.501 5.051 4.550 0.001 0.000 0.338 127 Y C -0.216 175.323 175.900 -0.601 0.000 0.961 127 Y CA -0.287 57.593 58.100 -0.366 0.000 1.100 127 Y CB 2.124 40.565 38.460 -0.031 0.000 1.179 127 Y HN 0.892 nan 8.280 nan 0.000 0.454 128 S N 0.308 115.913 115.700 -0.157 0.000 2.661 128 S HA 0.346 4.817 4.470 0.001 0.000 0.268 128 S C -0.698 174.019 174.600 0.195 0.000 1.162 128 S CA -0.959 57.227 58.200 -0.022 0.000 0.817 128 S CB 1.266 64.504 63.200 0.062 0.000 1.141 128 S HN 0.632 nan 8.310 nan 0.000 0.477 129 N N -0.343 118.469 118.700 0.187 0.000 2.200 129 N HA 0.480 5.221 4.740 0.001 0.000 0.224 129 N C 0.643 176.354 175.510 0.335 0.000 1.179 129 N CA 0.187 53.395 53.050 0.264 0.000 0.877 129 N CB 0.613 39.152 38.487 0.087 0.000 1.072 129 N HN 1.808 nan 8.380 nan 0.000 0.519 130 A N -0.615 122.352 122.820 0.246 0.000 2.860 130 A HA 0.088 4.409 4.320 0.001 0.000 0.267 130 A C 1.475 179.117 177.584 0.098 0.000 1.421 130 A CA 1.203 53.314 52.037 0.124 0.000 0.831 130 A CB -2.095 16.934 19.000 0.049 0.000 1.041 130 A HN 1.651 nan 8.150 nan 0.000 0.623 131 G N -2.876 105.979 108.800 0.091 0.000 2.176 131 G HA2 -0.277 3.683 3.960 0.001 0.000 0.253 131 G HA3 -0.277 3.683 3.960 0.001 0.000 0.253 131 G C 0.712 175.645 174.900 0.057 0.000 0.979 131 G CA 0.711 45.846 45.100 0.059 0.000 0.641 131 G HN 1.276 nan 8.290 nan 0.000 0.530 132 L N -0.913 120.358 121.223 0.080 0.000 2.395 132 L HA 0.292 4.633 4.340 0.001 0.000 0.218 132 L C 1.197 178.092 176.870 0.040 0.000 1.130 132 L CA 1.348 56.230 54.840 0.070 0.000 0.826 132 L CB 0.143 42.265 42.059 0.105 0.000 0.941 132 L HN 0.198 nan 8.230 nan 0.000 0.451 133 K N 0.088 120.506 120.400 0.030 0.000 2.615 133 K HA 0.237 4.557 4.320 0.001 0.000 0.249 133 K C -0.794 175.806 176.600 0.000 0.000 0.977 133 K CA -0.434 55.858 56.287 0.009 0.000 0.833 133 K CB 1.097 33.594 32.500 -0.004 0.000 1.208 133 K HN -0.253 nan 8.250 nan 0.000 0.443 134 Q N 3.720 123.519 119.800 -0.000 0.000 2.454 134 Q HA 0.176 4.517 4.340 0.001 0.000 0.247 134 Q C -1.688 174.301 176.000 -0.018 0.000 1.028 134 Q CA -1.830 53.970 55.803 -0.005 0.000 0.910 134 Q CB 0.441 29.178 28.738 -0.002 0.000 1.276 134 Q HN 0.515 nan 8.270 nan 0.000 0.489 135 P HA -0.041 nan 4.420 nan 0.000 0.249 135 P C -0.359 176.931 177.300 -0.016 0.000 1.229 135 P CA 0.060 63.150 63.100 -0.017 0.000 0.788 135 P CB 0.282 31.970 31.700 -0.020 0.000 1.072 136 N N 1.377 120.062 118.700 -0.026 0.000 2.686 136 N HA -0.166 4.575 4.740 0.001 0.000 0.261 136 N C 0.229 175.731 175.510 -0.014 0.000 1.001 136 N CA 0.707 53.746 53.050 -0.019 0.000 0.764 136 N CB -1.491 37.007 38.487 0.017 0.000 0.898 136 N HN 0.009 nan 8.380 nan 0.000 0.544 137 D N 0.158 120.531 120.400 -0.045 0.000 2.264 137 D HA 0.129 4.769 4.640 0.001 0.000 0.208 137 D C 1.557 177.858 176.300 0.003 0.000 0.966 137 D CA 1.568 55.552 54.000 -0.026 0.000 0.864 137 D CB -0.568 40.200 40.800 -0.052 0.000 0.933 137 D HN 0.859 nan 8.370 nan 0.000 0.499 138 G N 0.427 109.206 108.800 -0.035 0.000 2.856 138 G HA2 -0.235 3.726 3.960 0.001 0.000 0.674 138 G HA3 -0.235 3.726 3.960 0.001 0.000 0.674 138 G C -0.473 174.386 174.900 -0.069 0.000 1.519 138 G CA -0.057 45.025 45.100 -0.030 0.000 0.940 138 G HN 0.353 nan 8.290 nan 0.000 0.564 139 I N -0.466 120.051 120.570 -0.089 0.000 3.004 139 I HA 0.716 4.886 4.170 0.001 0.000 0.305 139 I C -1.095 175.137 176.117 0.191 0.000 1.312 139 I CA -1.005 60.285 61.300 -0.018 0.000 0.992 139 I CB 2.189 40.008 38.000 -0.301 0.000 1.282 139 I HN 0.741 nan 8.210 nan 0.000 0.449 140 E N 2.369 122.731 120.200 0.269 0.000 2.369 140 E HA 0.605 4.956 4.350 0.001 0.000 0.270 140 E C -1.640 175.101 176.600 0.235 0.000 0.909 140 E CA -0.618 55.905 56.400 0.204 0.000 0.775 140 E CB 2.161 31.844 29.700 -0.028 0.000 1.270 140 E HN 0.341 nan 8.360 nan 0.000 0.445 141 S N 1.266 116.974 115.700 0.013 0.000 2.672 141 S HA 0.535 5.006 4.470 0.001 0.000 0.291 141 S C -1.822 172.613 174.600 -0.275 0.000 1.145 141 S CA -0.594 57.578 58.200 -0.048 0.000 1.013 141 S CB 0.169 63.349 63.200 -0.034 0.000 1.017 141 S HN 0.436 nan 8.310 nan 0.000 0.487 142 Y N 3.103 123.456 120.300 0.088 0.000 2.356 142 Y HA 0.558 5.108 4.550 0.001 0.000 0.334 142 Y C 0.684 176.611 175.900 0.046 0.000 0.958 142 Y CA -0.512 57.632 58.100 0.073 0.000 1.196 142 Y CB 1.533 40.031 38.460 0.064 0.000 1.137 142 Y HN 0.687 nan 8.280 nan 0.000 0.485 143 S N 2.822 118.628 115.700 0.178 0.000 2.595 143 S HA 0.779 5.250 4.470 0.001 0.000 0.281 143 S C -1.623 173.078 174.600 0.169 0.000 1.117 143 S CA -0.923 57.355 58.200 0.132 0.000 0.873 143 S CB 2.060 65.313 63.200 0.090 0.000 1.108 143 S HN 0.507 nan 8.310 nan 0.000 0.477 144 L N 2.365 123.668 121.223 0.133 0.000 2.317 144 L HA 0.848 5.188 4.340 0.001 0.000 0.281 144 L C -1.057 175.916 176.870 0.172 0.000 1.024 144 L CA -0.610 54.290 54.840 0.101 0.000 0.810 144 L CB 1.003 43.093 42.059 0.051 0.000 1.240 144 L HN 0.807 nan 8.230 nan 0.000 0.427 145 F N 3.381 123.394 119.950 0.105 0.000 2.588 145 F HA 0.659 5.186 4.527 0.000 0.000 0.314 145 F C -1.796 174.100 175.800 0.160 0.000 1.069 145 F CA -1.105 56.965 58.000 0.117 0.000 0.931 145 F CB 1.233 40.283 39.000 0.084 0.000 1.260 145 F HN 0.451 nan 8.300 nan 0.000 0.465 146 Y N 2.052 122.481 120.300 0.216 0.000 2.442 146 Y HA 0.550 5.099 4.550 -0.001 0.000 0.344 146 Y C -1.138 174.910 175.900 0.246 0.000 0.976 146 Y CA -0.956 57.228 58.100 0.140 0.000 1.040 146 Y CB 1.875 40.379 38.460 0.073 0.000 1.228 146 Y HN 0.873 nan 8.280 nan 0.000 0.451 147 K N 6.084 126.467 120.400 -0.029 0.000 2.422 147 K HA 0.723 5.043 4.320 0.001 0.000 0.251 147 K C -1.996 174.601 176.600 -0.005 0.000 0.933 147 K CA -0.587 55.726 56.287 0.043 0.000 0.798 147 K CB 1.460 33.965 32.500 0.009 0.000 1.238 147 K HN 0.737 nan 8.250 nan 0.000 0.428 148 I N 4.714 125.316 120.570 0.053 0.000 2.533 148 I HA 0.363 4.534 4.170 0.001 0.000 0.290 148 I C -2.283 173.829 176.117 -0.008 0.000 1.056 148 I CA -2.542 58.801 61.300 0.072 0.000 1.057 148 I CB 2.256 40.341 38.000 0.143 0.000 1.240 148 I HN 0.523 nan 8.210 nan 0.000 0.423 149 P HA 0.242 nan 4.420 nan 0.000 0.269 149 P C -0.831 176.447 177.300 -0.036 0.000 1.209 149 P CA 0.167 63.236 63.100 -0.053 0.000 0.776 149 P CB 0.738 32.416 31.700 -0.037 0.000 0.876 150 I N 0.000 120.538 120.570 -0.054 0.000 2.984 150 I HA 0.000 4.171 4.170 0.001 0.000 0.288 150 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 150 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494