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 3oas_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.428 121.651 121.223 -0.000 0.000 2.200 3 L HA 0.347 4.687 4.340 -0.000 0.000 0.200 3 L C 1.466 178.336 176.870 -0.000 0.000 1.072 3 L CA 1.465 56.305 54.840 -0.000 0.000 0.787 3 L CB -0.871 41.188 42.059 -0.000 0.000 0.957 3 L HN 0.540 nan 8.230 nan 0.000 0.459 4 N N 0.138 118.838 118.700 -0.000 0.000 1.645 4 N HA -0.337 4.403 4.740 -0.000 0.000 0.125 4 N C 0.222 175.732 175.510 -0.000 0.000 0.509 4 N CA 3.162 56.212 53.050 -0.000 0.000 0.797 4 N CB -0.601 37.886 38.487 -0.000 0.000 0.729 4 N HN 0.723 nan 8.380 nan 0.000 1.336 5 T N 0.187 114.741 114.554 -0.000 0.000 4.729 5 T HA 0.325 4.675 4.350 -0.000 0.000 0.219 5 T C -0.027 174.673 174.700 -0.000 0.000 0.849 5 T CA 0.199 62.299 62.100 -0.000 0.000 0.968 5 T CB -0.559 68.309 68.868 -0.000 0.000 1.436 5 T HN 0.190 nan 8.240 nan 0.000 1.056 6 L N 2.338 123.560 121.223 -0.000 0.000 2.446 6 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 6 L C -0.344 176.526 176.870 -0.000 0.000 0.975 6 L CA -0.436 54.404 54.840 -0.000 0.000 0.848 6 L CB 1.797 43.856 42.059 -0.000 0.000 1.225 6 L HN 0.639 nan 8.230 nan 0.000 0.410 7 S N 4.593 120.293 115.700 -0.000 0.000 2.632 7 S HA 0.831 5.301 4.470 -0.000 0.000 0.289 7 S C -2.586 172.014 174.600 -0.000 0.000 1.115 7 S CA -0.973 57.227 58.200 -0.000 0.000 0.889 7 S CB 1.795 64.995 63.200 -0.000 0.000 1.116 7 S HN 0.496 nan 8.310 nan 0.000 0.486 8 P HA 0.528 nan 4.420 nan 0.000 0.279 8 P C 0.016 177.316 177.300 -0.000 0.000 1.276 8 P CA -0.508 62.592 63.100 -0.000 0.000 0.801 8 P CB 0.089 31.789 31.700 -0.000 0.000 1.127 9 A N 0.044 122.864 122.820 -0.000 0.000 2.521 9 A HA -0.015 4.305 4.320 -0.000 0.000 0.237 9 A C 0.452 178.036 177.584 0.000 0.000 1.087 9 A CA -0.005 52.032 52.037 -0.000 0.000 0.777 9 A CB -0.540 18.460 19.000 0.000 0.000 1.035 9 A HN 0.671 nan 8.150 nan 0.000 0.510 10 E N -0.182 120.018 120.200 0.000 0.000 2.259 10 E HA 0.409 4.759 4.350 -0.000 0.000 0.281 10 E C 1.089 177.689 176.600 0.000 0.000 1.037 10 E CA 0.556 56.956 56.400 0.000 0.000 0.854 10 E CB 0.256 29.957 29.700 0.000 0.000 1.051 10 E HN 1.388 nan 8.360 nan 0.000 0.409 11 G N 3.317 112.117 108.800 0.000 0.000 2.233 11 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.270 11 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.270 11 G C 0.770 175.670 174.900 0.000 0.000 1.011 11 G CA 0.984 46.084 45.100 0.000 0.000 0.762 11 G HN 0.648 nan 8.290 nan 0.000 0.511 12 S N -1.695 114.005 115.700 -0.000 0.000 2.527 12 S HA 0.305 4.775 4.470 -0.000 0.000 0.222 12 S C 0.980 175.580 174.600 -0.000 0.000 0.985 12 S CA 0.730 58.930 58.200 -0.000 0.000 0.921 12 S CB 0.602 63.802 63.200 -0.000 0.000 0.772 12 S HN 0.396 nan 8.310 nan 0.000 0.529 13 K N 0.989 121.389 120.400 -0.000 0.000 2.281 13 K HA 0.535 4.855 4.320 -0.000 0.000 0.242 13 K C -0.303 176.297 176.600 -0.000 0.000 0.971 13 K CA -0.615 55.672 56.287 -0.000 0.000 0.834 13 K CB 1.111 33.610 32.500 -0.000 0.000 1.181 13 K HN -0.101 nan 8.250 nan 0.000 0.435 14 K N 0.725 121.124 120.400 -0.000 0.000 3.054 14 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 14 K C -0.414 176.186 176.600 -0.001 0.000 1.126 14 K CA -0.096 56.190 56.287 -0.000 0.000 1.023 14 K CB 0.694 33.194 32.500 -0.000 0.000 0.722 14 K HN 0.874 nan 8.250 nan 0.000 0.441 15 A N 0.083 122.903 122.820 -0.001 0.000 6.624 15 A HA -0.109 4.211 4.320 -0.000 0.000 0.256 15 A C 0.309 177.893 177.584 -0.001 0.000 2.105 15 A CA 0.669 52.706 52.037 -0.001 0.000 0.727 15 A CB -1.216 17.783 19.000 -0.001 0.000 1.026 15 A HN 0.468 nan 8.150 nan 0.000 0.385 16 G N -0.471 108.328 108.800 -0.001 0.000 2.626 16 G HA2 0.661 4.621 3.960 -0.000 0.000 0.304 16 G HA3 0.661 4.621 3.960 -0.000 0.000 0.304 16 G C -0.220 174.679 174.900 -0.002 0.000 1.385 16 G CA 0.022 45.121 45.100 -0.002 0.000 0.957 16 G HN 1.431 nan 8.290 nan 0.000 0.504 17 K N 2.977 123.376 120.400 -0.002 0.000 2.441 17 K HA -0.021 4.299 4.320 -0.000 0.000 0.273 17 K C 0.638 177.236 176.600 -0.004 0.000 1.090 17 K CA -0.009 56.276 56.287 -0.003 0.000 1.158 17 K CB 1.016 33.514 32.500 -0.004 0.000 0.847 17 K HN 0.376 nan 8.250 nan 0.000 0.483 18 R N 2.018 122.515 120.500 -0.004 0.000 2.060 18 R HA 0.006 4.346 4.340 -0.000 0.000 0.225 18 R C 0.604 176.901 176.300 -0.006 0.000 1.155 18 R CA 0.599 56.696 56.100 -0.004 0.000 0.930 18 R CB -1.073 29.225 30.300 -0.004 0.000 0.829 18 R HN 0.844 nan 8.270 nan 0.000 0.433 19 L N -0.568 120.651 121.223 -0.007 0.000 2.041 19 L HA -0.171 4.169 4.340 -0.000 0.000 0.469 19 L C -0.100 176.763 176.870 -0.011 0.000 1.003 19 L CA 0.857 55.691 54.840 -0.009 0.000 1.241 19 L CB -0.443 41.610 42.059 -0.010 0.000 1.215 19 L HN 0.710 nan 8.230 nan 0.000 0.624 20 G N 4.022 112.815 108.800 -0.013 0.000 2.470 20 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.286 20 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.286 20 G C -0.119 174.775 174.900 -0.010 0.000 1.115 20 G CA 0.435 45.526 45.100 -0.014 0.000 1.122 20 G HN 1.826 nan 8.290 nan 0.000 0.522 21 R N -0.468 120.027 120.500 -0.008 0.000 3.008 21 R HA 0.598 4.938 4.340 -0.000 0.000 0.284 21 R C 0.441 176.739 176.300 -0.004 0.000 1.187 21 R CA -0.139 55.958 56.100 -0.005 0.000 1.139 21 R CB 0.741 31.039 30.300 -0.004 0.000 1.273 21 R HN 2.069 nan 8.270 nan 0.000 0.410 22 G N 1.902 110.700 108.800 -0.003 0.000 2.795 22 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.664 22 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.664 22 G C -0.066 174.834 174.900 -0.001 0.000 1.381 22 G CA -0.109 44.991 45.100 -0.001 0.000 0.853 22 G HN 0.431 nan 8.290 nan 0.000 0.545 23 I N 1.040 121.611 120.570 0.001 0.000 2.729 23 I HA 0.236 4.406 4.170 -0.000 0.000 0.256 23 I C 2.977 179.095 176.117 0.002 0.000 1.115 23 I CA 2.014 63.316 61.300 0.002 0.000 1.446 23 I CB -0.820 37.183 38.000 0.004 0.000 1.176 23 I HN 0.834 nan 8.210 nan 0.000 0.446 24 G N 0.262 109.063 108.800 0.002 0.000 2.443 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 24 G C 1.726 176.627 174.900 0.001 0.000 1.131 24 G CA 1.072 46.172 45.100 0.002 0.000 0.775 24 G HN 0.480 nan 8.290 nan 0.000 0.547 25 S N -0.047 115.652 115.700 -0.000 0.000 2.440 25 S HA 0.108 4.578 4.470 -0.000 0.000 0.240 25 S C 2.119 176.718 174.600 -0.002 0.000 1.014 25 S CA 1.342 59.541 58.200 -0.001 0.000 0.980 25 S CB -0.585 62.614 63.200 -0.002 0.000 0.775 25 S HN 1.630 nan 8.310 nan 0.000 0.499 26 G N 0.383 109.183 108.800 -0.001 0.000 2.159 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 26 G C 0.423 175.321 174.900 -0.004 0.000 0.977 26 G CA 0.476 45.575 45.100 -0.001 0.000 0.652 26 G HN 0.615 nan 8.290 nan 0.000 0.531 27 L N -0.664 120.555 121.223 -0.007 0.000 3.617 27 L HA 0.363 4.703 4.340 -0.000 0.000 0.336 27 L C 1.823 178.684 176.870 -0.016 0.000 1.141 27 L CA 0.093 54.926 54.840 -0.011 0.000 1.225 27 L CB 0.016 42.068 42.059 -0.010 0.000 1.725 27 L HN 0.347 nan 8.230 nan 0.000 0.621 28 G N 1.195 109.988 108.800 -0.012 0.000 2.707 28 G HA2 0.006 3.966 3.960 -0.000 0.000 0.231 28 G HA3 0.006 3.966 3.960 -0.000 0.000 0.231 28 G C 0.170 175.058 174.900 -0.021 0.000 1.246 28 G CA 0.323 45.414 45.100 -0.014 0.000 0.852 28 G HN 0.328 nan 8.290 nan 0.000 0.584 29 K N 0.067 120.453 120.400 -0.023 0.000 5.934 29 K HA -0.191 4.129 4.320 -0.000 0.000 0.500 29 K C 0.067 176.628 176.600 -0.065 0.000 1.231 29 K CA 1.078 57.344 56.287 -0.034 0.000 1.388 29 K CB -1.712 30.775 32.500 -0.021 0.000 1.841 29 K HN 2.648 nan 8.250 nan 0.000 0.357 30 T N -0.630 113.883 114.554 -0.068 0.000 0.609 30 T HA -0.095 4.255 4.350 -0.000 0.000 0.766 30 T C 0.383 175.043 174.700 -0.066 0.000 0.991 30 T CA 0.452 62.498 62.100 -0.089 0.000 4.041 30 T CB -1.213 67.551 68.868 -0.173 0.000 2.283 30 T HN 1.282 nan 8.240 nan 0.000 0.395 31 G N 2.506 111.278 108.800 -0.047 0.000 2.916 31 G HA2 0.571 4.531 3.960 -0.000 0.000 0.280 31 G HA3 0.571 4.531 3.960 -0.000 0.000 0.280 31 G C 1.399 176.279 174.900 -0.032 0.000 0.758 31 G CA 0.157 45.237 45.100 -0.033 0.000 1.993 31 G HN 2.512 nan 8.290 nan 0.000 0.564 32 G N 1.119 109.897 108.800 -0.037 0.000 2.395 32 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.300 32 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.300 32 G C 0.978 175.859 174.900 -0.031 0.000 0.998 32 G CA 0.485 45.567 45.100 -0.030 0.000 1.046 32 G HN 0.695 nan 8.290 nan 0.000 0.513 33 R N -0.815 119.653 120.500 -0.053 0.000 2.369 33 R HA 0.414 4.754 4.340 -0.000 0.000 0.210 33 R C 1.813 178.078 176.300 -0.058 0.000 0.881 33 R CA 0.680 56.752 56.100 -0.047 0.000 1.031 33 R CB 0.470 30.741 30.300 -0.049 0.000 1.184 33 R HN 1.415 nan 8.270 nan 0.000 0.581 34 G N 0.962 109.688 108.800 -0.124 0.000 2.512 34 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.240 34 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.240 34 G C -0.919 173.770 174.900 -0.351 0.000 1.246 34 G CA -0.127 44.879 45.100 -0.156 0.000 0.919 34 G HN 0.422 nan 8.290 nan 0.000 0.577 35 H N 0.408 119.482 119.070 0.006 0.000 2.731 35 H HA 0.765 5.321 4.556 -0.000 0.000 0.368 35 H C 0.733 176.065 175.328 0.007 0.000 1.168 35 H CA -0.040 56.012 56.048 0.006 0.000 1.181 35 H CB 1.526 31.291 29.762 0.005 0.000 1.743 35 H HN 0.989 nan 8.280 nan 0.000 0.547 36 K N -0.006 120.470 120.400 0.127 0.000 1.970 36 K HA -0.136 4.184 4.320 -0.000 0.000 0.407 36 K C 0.706 177.338 176.600 0.054 0.000 1.724 36 K CA 1.353 57.686 56.287 0.078 0.000 0.807 36 K CB -0.945 31.600 32.500 0.075 0.000 1.153 36 K HN 1.206 nan 8.250 nan 0.000 0.789 37 G N -0.390 108.437 108.800 0.044 0.000 2.693 37 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.226 37 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.226 37 G C 0.131 175.050 174.900 0.033 0.000 1.354 37 G CA 0.849 45.972 45.100 0.038 0.000 0.873 37 G HN 0.702 nan 8.290 nan 0.000 0.562 38 Q N -0.705 119.116 119.800 0.035 0.000 2.349 38 Q HA 0.152 4.492 4.340 -0.000 0.000 0.209 38 Q C 1.558 177.576 176.000 0.030 0.000 0.920 38 Q CA 0.613 56.436 55.803 0.034 0.000 0.901 38 Q CB -0.057 28.707 28.738 0.044 0.000 1.021 38 Q HN 0.479 nan 8.270 nan 0.000 0.519 39 K N 1.151 121.569 120.400 0.030 0.000 3.225 39 K HA 0.042 4.362 4.320 -0.000 0.000 0.282 39 K C 0.402 177.011 176.600 0.014 0.000 1.060 39 K CA 0.350 56.652 56.287 0.024 0.000 1.186 39 K CB 0.364 32.880 32.500 0.026 0.000 1.214 39 K HN 0.234 nan 8.250 nan 0.000 0.428 40 S N -0.708 115.000 115.700 0.012 0.000 4.002 40 S HA 0.149 4.619 4.470 -0.000 0.000 0.167 40 S C -0.354 174.248 174.600 0.003 0.000 0.914 40 S CA -0.738 57.463 58.200 0.002 0.000 1.110 40 S CB 0.311 63.511 63.200 -0.001 0.000 1.714 40 S HN 0.189 nan 8.310 nan 0.000 0.858 41 R N 2.438 122.941 120.500 0.005 0.000 3.753 41 R HA -0.084 4.256 4.340 -0.000 0.000 0.108 41 R C 0.048 176.351 176.300 0.004 0.000 0.844 41 R CA 0.625 56.729 56.100 0.006 0.000 0.820 41 R CB -1.967 28.340 30.300 0.010 0.000 1.789 41 R HN 0.738 nan 8.270 nan 0.000 0.216 42 S N 1.869 117.570 115.700 0.001 0.000 3.361 42 S HA 0.126 4.596 4.470 -0.000 0.000 0.396 42 S C 1.040 175.641 174.600 0.002 0.000 1.165 42 S CA 1.190 59.390 58.200 0.001 0.000 1.192 42 S CB -0.328 62.872 63.200 -0.000 0.000 0.843 42 S HN 1.277 nan 8.310 nan 0.000 0.528 43 G N 3.764 112.566 108.800 0.002 0.000 2.502 43 G HA2 0.072 4.032 3.960 -0.000 0.000 0.273 43 G HA3 0.072 4.032 3.960 -0.000 0.000 0.273 43 G C 0.129 175.033 174.900 0.006 0.000 1.021 43 G CA -0.126 44.976 45.100 0.003 0.000 1.333 43 G HN 1.432 nan 8.290 nan 0.000 0.508 44 G N -0.277 108.528 108.800 0.010 0.000 2.719 44 G HA2 1.001 4.961 3.960 -0.000 0.000 0.284 44 G HA3 1.001 4.961 3.960 -0.000 0.000 0.284 44 G C 0.038 174.951 174.900 0.023 0.000 1.488 44 G CA 0.498 45.607 45.100 0.016 0.000 1.139 44 G HN 2.169 nan 8.290 nan 0.000 0.552 45 G N -0.152 108.667 108.800 0.031 0.000 2.343 45 G HA2 0.541 4.501 3.960 -0.000 0.000 0.298 45 G HA3 0.541 4.501 3.960 -0.000 0.000 0.298 45 G C -0.324 174.612 174.900 0.059 0.000 1.644 45 G CA 0.155 45.283 45.100 0.047 0.000 0.958 45 G HN 1.815 nan 8.290 nan 0.000 0.702 46 V N -0.303 119.673 119.914 0.103 0.000 3.489 46 V HA 0.888 5.008 4.120 -0.000 0.000 0.297 46 V C 0.686 176.847 176.094 0.112 0.000 1.071 46 V CA -0.365 62.019 62.300 0.140 0.000 1.074 46 V CB 0.814 32.855 31.823 0.364 0.000 1.188 46 V HN 1.277 nan 8.190 nan 0.000 0.458 47 R N 0.958 121.526 120.500 0.113 0.000 2.500 47 R HA 0.530 4.870 4.340 -0.000 0.000 0.277 47 R C 0.015 176.384 176.300 0.115 0.000 1.026 47 R CA -0.801 55.349 56.100 0.083 0.000 1.058 47 R CB 0.059 30.386 30.300 0.045 0.000 1.078 47 R HN 0.838 nan 8.270 nan 0.000 0.509 48 R N 1.165 121.706 120.500 0.068 0.000 2.936 48 R HA 0.220 4.560 4.340 -0.000 0.000 0.361 48 R C 0.303 176.651 176.300 0.080 0.000 0.873 48 R CA 0.614 56.748 56.100 0.057 0.000 1.041 48 R CB -0.791 29.519 30.300 0.016 0.000 0.924 48 R HN 1.038 nan 8.270 nan 0.000 0.401 49 G N 2.034 110.918 108.800 0.140 0.000 2.273 49 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.162 49 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.162 49 G C -0.277 174.833 174.900 0.351 0.000 1.006 49 G CA -0.537 44.700 45.100 0.228 0.000 0.704 49 G HN 0.577 nan 8.290 nan 0.000 0.487 50 F N 1.607 121.621 119.950 0.107 0.000 2.385 50 F HA 0.642 5.169 4.527 -0.000 0.000 0.336 50 F C 0.882 176.712 175.800 0.049 0.000 1.100 50 F CA -0.531 57.514 58.000 0.076 0.000 1.116 50 F CB 1.106 40.137 39.000 0.051 0.000 1.166 50 F HN 0.045 nan 8.300 nan 0.000 0.511 51 E N 3.248 122.986 120.200 -0.770 0.000 2.812 51 E HA 0.240 4.590 4.350 -0.000 0.000 0.211 51 E C 0.740 176.877 176.600 -0.771 0.000 0.986 51 E CA 0.296 56.347 56.400 -0.583 0.000 1.119 51 E CB 1.096 30.642 29.700 -0.255 0.000 1.046 51 E HN 1.048 nan 8.360 nan 0.000 0.474 52 G N 0.199 108.052 108.800 -1.579 0.000 2.179 52 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 52 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 52 G C 0.881 175.615 174.900 -0.275 0.000 0.990 52 G CA -0.201 44.441 45.100 -0.764 0.000 0.646 52 G HN 0.694 nan 8.290 nan 0.000 0.517 53 G N -0.894 107.777 108.800 -0.216 0.000 2.352 53 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.204 53 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.204 53 G C 0.302 175.237 174.900 0.059 0.000 1.004 53 G CA 0.936 46.164 45.100 0.213 0.000 0.648 53 G HN 1.382 nan 8.290 nan 0.000 0.491 54 Q N 1.115 120.876 119.800 -0.065 0.000 2.255 54 Q HA 0.417 4.757 4.340 -0.000 0.000 0.280 54 Q C 0.880 176.842 176.000 -0.064 0.000 1.068 54 Q CA -0.359 55.405 55.803 -0.065 0.000 0.911 54 Q CB 0.194 28.875 28.738 -0.096 0.000 1.157 54 Q HN 0.444 nan 8.270 nan 0.000 0.380 55 M N 7.809 127.377 119.600 -0.052 0.000 2.453 55 M HA -0.044 4.436 4.480 -0.000 0.000 0.420 55 M C -2.261 173.950 176.300 -0.149 0.000 1.649 55 M CA -0.370 54.878 55.300 -0.087 0.000 0.937 55 M CB 0.259 32.813 32.600 -0.077 0.000 2.111 55 M HN 0.407 nan 8.290 nan 0.000 0.497 56 P HA -0.104 nan 4.420 nan 0.000 0.269 56 P C 0.676 177.787 177.300 -0.315 0.000 1.211 56 P CA -0.192 62.712 63.100 -0.326 0.000 0.781 56 P CB 0.420 31.688 31.700 -0.720 0.000 0.877 57 L N 3.468 124.616 121.223 -0.125 0.000 1.997 57 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 57 L C 2.302 179.159 176.870 -0.023 0.000 1.074 57 L CA 2.008 56.833 54.840 -0.025 0.000 0.763 57 L CB -1.640 40.462 42.059 0.071 0.000 0.890 57 L HN 0.520 nan 8.230 nan 0.000 0.434 58 Y N -1.728 118.573 120.300 0.002 0.000 2.274 58 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 58 Y C 2.415 178.310 175.900 -0.008 0.000 1.145 58 Y CA 1.091 59.187 58.100 -0.008 0.000 1.203 58 Y CB -0.917 37.537 38.460 -0.010 0.000 0.984 58 Y HN 0.058 nan 8.280 nan 0.000 0.533 59 R N 0.736 120.969 120.500 -0.446 0.000 2.153 59 R HA 0.034 4.374 4.340 -0.000 0.000 0.218 59 R C 2.231 178.450 176.300 -0.135 0.000 1.072 59 R CA 0.943 56.883 56.100 -0.266 0.000 0.990 59 R CB -0.163 29.923 30.300 -0.356 0.000 0.889 59 R HN 0.482 nan 8.270 nan 0.000 0.452 60 R N 0.177 120.601 120.500 -0.126 0.000 2.081 60 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 60 R C 0.252 176.535 176.300 -0.027 0.000 1.131 60 R CA 0.754 56.816 56.100 -0.063 0.000 0.960 60 R CB -0.296 29.974 30.300 -0.049 0.000 0.856 60 R HN -0.039 nan 8.270 nan 0.000 0.436 61 L N 2.469 123.685 121.223 -0.012 0.000 2.312 61 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 61 L C -1.732 175.144 176.870 0.010 0.000 1.070 61 L CA -2.368 52.481 54.840 0.015 0.000 0.805 61 L CB 0.669 42.751 42.059 0.037 0.000 1.174 61 L HN -0.004 nan 8.230 nan 0.000 0.434 62 P HA 0.251 nan 4.420 nan 0.000 0.293 62 P C -1.503 175.773 177.300 -0.040 0.000 1.298 62 P CA -0.642 62.461 63.100 0.006 0.000 0.757 62 P CB 0.516 32.236 31.700 0.033 0.000 1.262 63 K N -0.301 120.063 120.400 -0.059 0.000 2.463 63 K HA 0.402 4.722 4.320 -0.000 0.000 0.255 63 K C -0.127 176.410 176.600 -0.105 0.000 0.942 63 K CA -0.629 55.546 56.287 -0.187 0.000 0.814 63 K CB 0.725 33.135 32.500 -0.150 0.000 1.122 63 K HN 0.268 nan 8.250 nan 0.000 0.425 64 F N 0.485 120.463 119.950 0.046 0.000 2.697 64 F HA 0.298 4.825 4.527 0.000 0.000 0.297 64 F C 0.716 176.563 175.800 0.079 0.000 1.203 64 F CA -1.162 56.868 58.000 0.049 0.000 1.421 64 F CB -0.768 38.258 39.000 0.043 0.000 1.033 64 F HN 0.661 nan 8.300 nan 0.000 0.512 65 G N 1.048 109.882 108.800 0.057 0.000 2.583 65 G HA2 0.202 4.162 3.960 -0.000 0.000 0.230 65 G HA3 0.202 4.162 3.960 -0.000 0.000 0.230 65 G C -1.140 173.948 174.900 0.312 0.000 1.249 65 G CA 0.510 45.678 45.100 0.113 0.000 0.857 65 G HN 0.557 nan 8.290 nan 0.000 0.569 66 F N -0.370 119.625 119.950 0.075 0.000 2.945 66 F HA 0.416 4.943 4.527 -0.000 0.000 0.336 66 F C -0.489 175.345 175.800 0.056 0.000 1.122 66 F CA -0.236 57.802 58.000 0.063 0.000 0.880 66 F CB 0.459 39.503 39.000 0.074 0.000 1.477 66 F HN 1.047 nan 8.300 nan 0.000 0.454 67 T N 0.127 114.069 114.554 -1.020 0.000 2.900 67 T HA 0.570 4.920 4.350 -0.000 0.000 0.295 67 T C 0.217 174.331 174.700 -0.976 0.000 1.044 67 T CA 0.025 61.696 62.100 -0.715 0.000 0.995 67 T CB 1.719 70.368 68.868 -0.365 0.000 1.072 67 T HN 0.581 nan 8.240 nan 0.000 0.473 68 S N 1.291 116.716 115.700 -0.458 0.000 2.344 68 S HA -0.035 4.435 4.470 -0.000 0.000 0.217 68 S C 1.379 175.842 174.600 -0.228 0.000 1.033 68 S CA 0.741 58.769 58.200 -0.286 0.000 1.017 68 S CB -0.564 62.554 63.200 -0.137 0.000 0.941 68 S HN 0.846 nan 8.310 nan 0.000 0.430 69 R N 0.390 120.788 120.500 -0.170 0.000 3.954 69 R HA -0.112 4.228 4.340 -0.000 0.000 0.422 69 R C 0.088 176.359 176.300 -0.049 0.000 1.091 69 R CA 1.242 57.284 56.100 -0.097 0.000 1.168 69 R CB -1.648 28.598 30.300 -0.090 0.000 1.752 69 R HN 0.562 nan 8.270 nan 0.000 0.547 70 K N -1.339 119.026 120.400 -0.058 0.000 3.307 70 K HA 0.418 4.738 4.320 -0.000 0.000 0.188 70 K C 0.124 176.691 176.600 -0.055 0.000 1.063 70 K CA 0.696 56.952 56.287 -0.051 0.000 0.949 70 K CB 0.427 32.875 32.500 -0.087 0.000 0.707 70 K HN 0.150 nan 8.250 nan 0.000 0.441 71 A N -0.708 122.093 122.820 -0.032 0.000 2.189 71 A HA 0.311 4.631 4.320 -0.000 0.000 0.177 71 A C 1.445 179.028 177.584 -0.002 0.000 1.745 71 A CA 0.570 52.595 52.037 -0.021 0.000 1.284 71 A CB 0.143 19.121 19.000 -0.036 0.000 1.508 71 A HN 0.238 nan 8.150 nan 0.000 0.440 72 A N 0.616 123.432 122.820 -0.007 0.000 2.216 72 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 72 A C 1.667 179.264 177.584 0.021 0.000 1.160 72 A CA 1.503 53.539 52.037 -0.000 0.000 0.725 72 A CB -0.828 18.165 19.000 -0.011 0.000 0.784 72 A HN 1.115 nan 8.150 nan 0.000 0.472 73 I N -6.207 114.389 120.570 0.044 0.000 4.456 73 I HA 0.216 4.386 4.170 -0.000 0.000 0.329 73 I C -0.020 176.165 176.117 0.114 0.000 1.313 73 I CA -0.011 61.334 61.300 0.074 0.000 1.205 73 I CB 0.321 38.381 38.000 0.101 0.000 1.179 73 I HN -0.119 nan 8.210 nan 0.000 0.419 74 T N 3.516 118.134 114.554 0.108 0.000 2.729 74 T HA 0.683 5.033 4.350 -0.000 0.000 0.296 74 T C 0.272 175.015 174.700 0.072 0.000 0.928 74 T CA -0.178 61.997 62.100 0.126 0.000 1.045 74 T CB 1.212 70.121 68.868 0.068 0.000 0.902 74 T HN 0.414 nan 8.240 nan 0.000 0.500 75 A N 3.575 126.440 122.820 0.074 0.000 2.248 75 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 75 A C 0.011 177.619 177.584 0.041 0.000 1.101 75 A CA -0.897 51.167 52.037 0.045 0.000 0.875 75 A CB 0.690 19.711 19.000 0.035 0.000 1.207 75 A HN 0.857 nan 8.150 nan 0.000 0.504 76 E N 0.409 120.626 120.200 0.027 0.000 2.244 76 E HA 0.580 4.930 4.350 -0.000 0.000 0.260 76 E C -1.413 175.198 176.600 0.018 0.000 0.884 76 E CA -0.491 55.923 56.400 0.023 0.000 0.777 76 E CB 0.966 30.676 29.700 0.017 0.000 1.197 76 E HN 0.493 nan 8.360 nan 0.000 0.416 77 I N 2.629 123.210 120.570 0.019 0.000 2.612 77 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 77 I C 0.639 176.763 176.117 0.011 0.000 1.011 77 I CA -0.844 60.464 61.300 0.014 0.000 1.326 77 I CB 1.036 39.045 38.000 0.014 0.000 1.427 77 I HN 0.448 nan 8.210 nan 0.000 0.537 78 R N 3.144 123.649 120.500 0.009 0.000 2.832 78 R HA 0.441 4.781 4.340 -0.000 0.000 0.271 78 R C 0.275 176.579 176.300 0.006 0.000 0.996 78 R CA -0.959 55.145 56.100 0.007 0.000 0.977 78 R CB 1.680 31.983 30.300 0.006 0.000 1.168 78 R HN 0.576 nan 8.270 nan 0.000 0.482 79 L N 1.499 122.725 121.223 0.006 0.000 2.749 79 L HA -0.065 4.275 4.340 -0.000 0.000 0.245 79 L C 1.120 177.993 176.870 0.004 0.000 1.156 79 L CA 0.828 55.670 54.840 0.005 0.000 0.890 79 L CB -0.004 42.058 42.059 0.004 0.000 1.036 79 L HN 0.663 nan 8.230 nan 0.000 0.441 80 S N -3.711 111.991 115.700 0.004 0.000 2.572 80 S HA 0.126 4.596 4.470 -0.000 0.000 0.228 80 S C 0.446 175.048 174.600 0.003 0.000 0.963 80 S CA -0.576 57.626 58.200 0.003 0.000 0.939 80 S CB 0.163 63.364 63.200 0.003 0.000 0.804 80 S HN 0.273 nan 8.310 nan 0.000 0.480 81 D N 1.595 121.997 120.400 0.003 0.000 3.180 81 D HA 0.401 5.041 4.640 -0.000 0.000 0.226 81 D C 1.611 177.913 176.300 0.003 0.000 1.252 81 D CA 0.287 54.289 54.000 0.003 0.000 1.287 81 D CB -0.837 39.965 40.800 0.004 0.000 0.919 81 D HN 0.171 nan 8.370 nan 0.000 0.186 82 L N 0.906 122.131 121.223 0.003 0.000 3.432 82 L HA -0.399 3.941 4.340 -0.000 0.000 0.082 82 L C 2.214 179.085 176.870 0.002 0.000 4.371 82 L CA 2.953 57.795 54.840 0.003 0.000 0.630 82 L CB -2.234 39.827 42.059 0.004 0.000 3.500 82 L HN 0.275 nan 8.230 nan 0.000 0.621 83 A N -0.210 122.611 122.820 0.002 0.000 1.884 83 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 83 A C 1.534 179.118 177.584 0.001 0.000 1.197 83 A CA 2.025 54.063 52.037 0.001 0.000 0.637 83 A CB -0.605 18.395 19.000 0.001 0.000 0.827 83 A HN 0.501 nan 8.150 nan 0.000 0.450 84 K N -0.111 120.289 120.400 0.001 0.000 2.351 84 K HA 0.272 4.592 4.320 -0.000 0.000 0.287 84 K C -0.551 176.049 176.600 0.000 0.000 1.068 84 K CA 0.619 56.906 56.287 0.001 0.000 0.998 84 K CB 0.171 32.671 32.500 0.001 0.000 0.968 84 K HN 0.289 nan 8.250 nan 0.000 0.464 85 V N 4.605 124.519 119.914 -0.001 0.000 5.949 85 V HA -0.040 4.080 4.120 -0.000 0.000 0.943 85 V C -0.245 175.848 176.094 -0.002 0.000 2.619 85 V CA -0.026 62.273 62.300 -0.001 0.000 4.852 85 V CB -0.447 31.375 31.823 -0.001 0.000 0.290 85 V HN 1.045 nan 8.190 nan 0.000 0.671 86 E N 0.249 120.448 120.200 -0.001 0.000 4.724 86 E HA -0.270 4.080 4.350 -0.000 0.000 0.169 86 E C 1.131 177.730 176.600 -0.001 0.000 1.223 86 E CA 2.513 58.912 56.400 -0.002 0.000 2.386 86 E CB -1.490 28.208 29.700 -0.002 0.000 1.790 86 E HN 1.509 nan 8.360 nan 0.000 0.449 87 G N -0.514 108.285 108.800 -0.002 0.000 3.815 87 G HA2 0.114 4.074 3.960 -0.000 0.000 0.112 87 G HA3 0.114 4.074 3.960 -0.000 0.000 0.112 87 G C 0.418 175.317 174.900 -0.002 0.000 2.124 87 G CA 0.488 45.587 45.100 -0.001 0.000 0.991 87 G HN 0.777 nan 8.290 nan 0.000 0.287 88 G N 1.176 109.974 108.800 -0.002 0.000 2.230 88 G HA2 0.523 4.483 3.960 -0.000 0.000 0.282 88 G HA3 0.523 4.483 3.960 -0.000 0.000 0.282 88 G C 0.655 175.554 174.900 -0.003 0.000 0.999 88 G CA 1.428 46.526 45.100 -0.002 0.000 1.326 88 G HN 1.872 nan 8.290 nan 0.000 0.397 89 V N 1.713 121.625 119.914 -0.002 0.000 3.697 89 V HA -0.257 3.863 4.120 -0.000 0.000 0.527 89 V C 0.642 176.735 176.094 -0.003 0.000 0.682 89 V CA 1.065 63.364 62.300 -0.003 0.000 2.086 89 V CB 0.014 31.835 31.823 -0.004 0.000 2.493 89 V HN 0.963 nan 8.190 nan 0.000 0.516 90 V N 6.795 126.708 119.914 -0.003 0.000 2.169 90 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 90 V C 0.741 176.833 176.094 -0.005 0.000 1.372 90 V CA 0.554 62.853 62.300 -0.003 0.000 1.348 90 V CB 0.307 32.130 31.823 -0.000 0.000 1.379 90 V HN 0.932 nan 8.190 nan 0.000 0.491 91 D N 0.975 121.371 120.400 -0.008 0.000 2.341 91 D HA -0.010 4.630 4.640 -0.000 0.000 0.235 91 D C 1.430 177.720 176.300 -0.015 0.000 1.265 91 D CA 0.062 54.055 54.000 -0.012 0.000 0.888 91 D CB 1.023 41.815 40.800 -0.013 0.000 1.192 91 D HN 0.249 nan 8.370 nan 0.000 0.462 92 L N 1.272 122.482 121.223 -0.022 0.000 1.965 92 L HA -0.305 4.035 4.340 -0.000 0.000 0.226 92 L C 1.938 178.789 176.870 -0.031 0.000 1.083 92 L CA 1.619 56.440 54.840 -0.033 0.000 0.790 92 L CB -1.382 40.647 42.059 -0.050 0.000 0.898 92 L HN 0.521 nan 8.230 nan 0.000 0.439 93 N N -1.175 117.506 118.700 -0.032 0.000 1.896 93 N HA -0.030 4.710 4.740 -0.000 0.000 0.244 93 N C 1.084 176.584 175.510 -0.017 0.000 1.164 93 N CA 0.949 53.983 53.050 -0.027 0.000 0.981 93 N CB -0.801 37.668 38.487 -0.029 0.000 1.319 93 N HN 0.261 nan 8.380 nan 0.000 0.437 94 T N 0.088 114.633 114.554 -0.016 0.000 12.481 94 T HA -0.222 4.128 4.350 -0.000 0.000 0.418 94 T C 1.360 176.055 174.700 -0.008 0.000 1.450 94 T CA 2.208 64.302 62.100 -0.011 0.000 2.393 94 T CB -1.650 67.212 68.868 -0.010 0.000 2.837 94 T HN 0.424 nan 8.240 nan 0.000 0.792 95 L N 1.141 122.359 121.223 -0.008 0.000 2.089 95 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 95 L C 2.553 179.420 176.870 -0.005 0.000 1.079 95 L CA 2.172 57.009 54.840 -0.005 0.000 0.758 95 L CB -0.670 41.387 42.059 -0.003 0.000 0.891 95 L HN 0.422 nan 8.230 nan 0.000 0.433 96 K N 0.665 121.061 120.400 -0.007 0.000 1.969 96 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 96 K C 2.199 178.795 176.600 -0.006 0.000 1.048 96 K CA 1.551 57.833 56.287 -0.007 0.000 0.948 96 K CB -0.469 32.024 32.500 -0.011 0.000 0.726 96 K HN 0.265 nan 8.250 nan 0.000 0.442 97 A N 1.012 123.827 122.820 -0.008 0.000 2.186 97 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 97 A C 1.396 178.977 177.584 -0.005 0.000 1.159 97 A CA 1.545 53.578 52.037 -0.007 0.000 0.680 97 A CB -0.394 18.602 19.000 -0.008 0.000 0.787 97 A HN 0.356 nan 8.150 nan 0.000 0.467 98 A N 1.077 123.894 122.820 -0.005 0.000 3.232 98 A HA 0.457 4.777 4.320 -0.000 0.000 0.312 98 A C 0.212 177.794 177.584 -0.003 0.000 1.185 98 A CA -0.309 51.726 52.037 -0.004 0.000 1.011 98 A CB -1.069 17.929 19.000 -0.004 0.000 1.096 98 A HN 0.746 nan 8.150 nan 0.000 0.543 99 N N 0.250 118.949 118.700 -0.002 0.000 2.837 99 N HA -0.111 4.629 4.740 -0.000 0.000 0.293 99 N C -0.644 174.865 175.510 -0.001 0.000 1.035 99 N CA 1.445 54.494 53.050 -0.002 0.000 0.831 99 N CB -1.193 37.293 38.487 -0.001 0.000 0.957 99 N HN 0.858 nan 8.380 nan 0.000 0.594 100 I N 0.070 120.640 120.570 -0.001 0.000 2.661 100 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 100 I C -0.221 175.896 176.117 0.001 0.000 1.734 100 I CA -0.663 60.638 61.300 0.001 0.000 1.018 100 I CB 0.880 38.881 38.000 0.001 0.000 1.532 100 I HN 0.230 nan 8.210 nan 0.000 0.488 101 I N 4.278 124.850 120.570 0.003 0.000 4.772 101 I HA -0.010 4.160 4.170 -0.000 0.000 0.080 101 I C 0.666 176.786 176.117 0.006 0.000 0.627 101 I CA 1.509 62.812 61.300 0.006 0.000 0.893 101 I CB -2.030 35.973 38.000 0.005 0.000 1.519 101 I HN 1.867 nan 8.210 nan 0.000 0.359 102 G N 1.005 109.806 108.800 0.002 0.000 3.187 102 G HA2 0.204 4.164 3.960 -0.000 0.000 0.682 102 G HA3 0.204 4.164 3.960 -0.000 0.000 0.682 102 G C 0.157 175.057 174.900 -0.001 0.000 1.266 102 G CA -0.218 44.883 45.100 0.002 0.000 0.902 102 G HN 0.511 nan 8.290 nan 0.000 0.589 103 I N 0.999 121.567 120.570 -0.003 0.000 2.399 103 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 103 I C 2.694 178.807 176.117 -0.006 0.000 1.146 103 I CA 1.917 63.213 61.300 -0.007 0.000 1.412 103 I CB -0.521 37.475 38.000 -0.007 0.000 1.076 103 I HN 0.599 nan 8.210 nan 0.000 0.432 104 Q N 1.160 120.960 119.800 -0.000 0.000 2.124 104 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 104 Q C 1.270 177.275 176.000 0.009 0.000 0.977 104 Q CA 0.817 56.622 55.803 0.004 0.000 0.850 104 Q CB -0.601 28.142 28.738 0.008 0.000 0.901 104 Q HN 0.432 nan 8.270 nan 0.000 0.429 105 I N 1.864 122.440 120.570 0.010 0.000 3.003 105 I HA -0.124 4.046 4.170 -0.000 0.000 0.294 105 I C 1.149 177.260 176.117 -0.009 0.000 1.237 105 I CA 0.896 62.208 61.300 0.021 0.000 1.417 105 I CB 0.034 38.047 38.000 0.021 0.000 1.340 105 I HN 0.284 nan 8.210 nan 0.000 0.594 106 E N 2.610 122.808 120.200 -0.003 0.000 2.665 106 E HA 0.237 4.587 4.350 -0.000 0.000 0.225 106 E C -1.012 175.322 176.600 -0.443 0.000 0.922 106 E CA 0.085 56.377 56.400 -0.181 0.000 1.242 106 E CB 0.802 30.403 29.700 -0.164 0.000 1.197 106 E HN 0.408 nan 8.360 nan 0.000 0.581 107 F N 0.608 120.557 119.950 -0.002 0.000 2.578 107 F HA 0.673 5.200 4.527 -0.000 0.000 0.311 107 F C -0.580 175.219 175.800 -0.001 0.000 1.094 107 F CA -1.077 56.923 58.000 -0.001 0.000 0.923 107 F CB 2.088 41.088 39.000 -0.000 0.000 1.230 107 F HN -0.196 nan 8.300 nan 0.000 0.450 108 A N 3.346 126.269 122.820 0.171 0.000 2.398 108 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 108 A C -0.851 176.783 177.584 0.083 0.000 1.041 108 A CA -0.790 51.304 52.037 0.095 0.000 0.711 108 A CB 1.636 20.665 19.000 0.047 0.000 1.240 108 A HN 0.545 nan 8.150 nan 0.000 0.420 109 K N 0.495 120.931 120.400 0.060 0.000 2.646 109 K HA 0.706 5.026 4.320 -0.000 0.000 0.270 109 K C 0.441 177.059 176.600 0.030 0.000 1.026 109 K CA -0.262 56.050 56.287 0.042 0.000 1.043 109 K CB 1.236 33.754 32.500 0.031 0.000 1.383 109 K HN 0.483 nan 8.250 nan 0.000 0.513 110 V N 0.080 120.007 119.914 0.022 0.000 3.155 110 V HA 0.014 4.134 4.120 -0.000 0.000 0.225 110 V C 0.632 176.734 176.094 0.013 0.000 1.462 110 V CA 0.113 62.424 62.300 0.017 0.000 1.270 110 V CB -0.206 31.627 31.823 0.016 0.000 1.112 110 V HN 0.773 nan 8.190 nan 0.000 0.479 111 I N 0.807 121.384 120.570 0.012 0.000 3.954 111 I HA -0.272 3.898 4.170 -0.000 0.000 0.139 111 I C -0.301 175.820 176.117 0.007 0.000 1.037 111 I CA 1.467 62.773 61.300 0.008 0.000 2.657 111 I CB -1.316 36.688 38.000 0.007 0.000 1.390 111 I HN 0.428 nan 8.210 nan 0.000 0.364 112 L N -1.017 120.210 121.223 0.006 0.000 2.439 112 L HA 0.821 5.161 4.340 -0.000 0.000 0.270 112 L C 0.191 177.064 176.870 0.004 0.000 0.972 112 L CA -0.255 54.588 54.840 0.005 0.000 0.836 112 L CB 1.723 43.784 42.059 0.004 0.000 1.255 112 L HN 0.944 nan 8.230 nan 0.000 0.404 113 A N 2.826 125.648 122.820 0.004 0.000 1.988 113 A HA 0.820 5.140 4.320 -0.000 0.000 0.201 113 A C 1.175 178.760 177.584 0.003 0.000 1.410 113 A CA 0.837 52.876 52.037 0.004 0.000 0.832 113 A CB 0.296 19.298 19.000 0.004 0.000 0.981 113 A HN 1.166 nan 8.150 nan 0.000 0.492 114 G N -0.736 108.066 108.800 0.003 0.000 2.684 114 G HA2 0.191 4.151 3.960 -0.000 0.000 0.107 114 G HA3 0.191 4.151 3.960 -0.000 0.000 0.107 114 G C -0.850 174.051 174.900 0.003 0.000 1.201 114 G CA 0.006 45.108 45.100 0.003 0.000 1.113 114 G HN 0.252 nan 8.290 nan 0.000 0.356 115 E N 0.081 120.282 120.200 0.002 0.000 2.598 115 E HA 0.281 4.631 4.350 -0.000 0.000 0.273 115 E C 0.915 177.517 176.600 0.002 0.000 1.029 115 E CA 1.041 57.442 56.400 0.002 0.000 0.985 115 E CB 1.817 31.518 29.700 0.002 0.000 0.988 115 E HN 0.714 nan 8.360 nan 0.000 0.460 116 V N 1.195 121.110 119.914 0.002 0.000 3.054 116 V HA -0.013 4.107 4.120 -0.000 0.000 0.227 116 V C 0.564 176.659 176.094 0.002 0.000 1.252 116 V CA 1.390 63.691 62.300 0.002 0.000 1.279 116 V CB -0.175 31.649 31.823 0.002 0.000 1.118 116 V HN 0.965 nan 8.190 nan 0.000 0.504 117 T N 1.137 115.692 114.554 0.001 0.000 7.087 117 T HA -0.358 3.992 4.350 -0.000 0.000 0.579 117 T C 0.639 175.340 174.700 0.001 0.000 1.270 117 T CA 1.903 64.003 62.100 0.001 0.000 3.010 117 T CB -1.983 66.886 68.868 0.001 0.000 2.108 117 T HN 1.099 nan 8.240 nan 0.000 0.373 118 T N 4.433 118.988 114.554 0.001 0.000 2.750 118 T HA 0.198 4.548 4.350 -0.000 0.000 0.277 118 T C -2.144 172.557 174.700 0.001 0.000 0.996 118 T CA -0.908 61.192 62.100 0.001 0.000 1.195 118 T CB 0.088 68.957 68.868 0.000 0.000 0.963 118 T HN 0.320 nan 8.240 nan 0.000 0.516 119 P HA 0.108 nan 4.420 nan 0.000 0.271 119 P C -0.014 177.287 177.300 0.001 0.000 1.601 119 P CA -0.185 62.916 63.100 0.001 0.000 0.856 119 P CB -0.456 31.245 31.700 0.001 0.000 1.820 120 V N -0.613 119.301 119.914 0.001 0.000 3.332 120 V HA 0.005 4.125 4.120 -0.000 0.000 0.305 120 V C 1.193 177.287 176.094 0.001 0.000 1.114 120 V CA 0.418 62.719 62.300 0.001 0.000 1.194 120 V CB 0.312 32.136 31.823 0.000 0.000 1.027 120 V HN 0.157 nan 8.190 nan 0.000 0.492 121 T N 1.523 116.077 114.554 0.001 0.000 2.824 121 T HA 0.485 4.835 4.350 -0.000 0.000 0.280 121 T C -0.515 174.186 174.700 0.002 0.000 0.995 121 T CA -0.604 61.496 62.100 0.002 0.000 1.009 121 T CB 1.099 69.968 68.868 0.001 0.000 0.955 121 T HN 0.820 nan 8.240 nan 0.000 0.452 122 V N 4.955 124.871 119.914 0.003 0.000 2.299 122 V HA 0.570 4.690 4.120 -0.000 0.000 0.255 122 V C 0.395 176.491 176.094 0.004 0.000 1.100 122 V CA -0.852 61.451 62.300 0.004 0.000 0.938 122 V CB -0.464 31.363 31.823 0.007 0.000 1.139 122 V HN 0.741 nan 8.190 nan 0.000 0.490 123 R N 3.466 123.966 120.500 0.000 0.000 2.349 123 R HA 0.557 4.897 4.340 -0.000 0.000 0.299 123 R C 1.283 177.580 176.300 -0.004 0.000 1.027 123 R CA 0.085 56.184 56.100 -0.002 0.000 0.958 123 R CB 1.507 31.805 30.300 -0.005 0.000 1.047 123 R HN 1.175 nan 8.270 nan 0.000 0.468 124 G N 1.932 110.730 108.800 -0.003 0.000 2.166 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 124 G C 0.078 174.978 174.900 -0.001 0.000 0.986 124 G CA 0.391 45.485 45.100 -0.009 0.000 0.683 124 G HN 0.417 nan 8.290 nan 0.000 0.527 125 L N -1.912 119.318 121.223 0.012 0.000 2.391 125 L HA 0.856 5.196 4.340 -0.000 0.000 0.266 125 L C 0.799 177.694 176.870 0.042 0.000 1.035 125 L CA -1.445 53.411 54.840 0.027 0.000 0.877 125 L CB 1.134 43.206 42.059 0.021 0.000 1.504 125 L HN 0.018 nan 8.230 nan 0.000 0.503 126 R N 0.116 120.646 120.500 0.050 0.000 2.451 126 R HA 0.544 4.884 4.340 -0.000 0.000 0.307 126 R C -1.348 174.971 176.300 0.033 0.000 0.965 126 R CA -0.384 55.744 56.100 0.047 0.000 0.865 126 R CB 2.209 32.548 30.300 0.064 0.000 1.174 126 R HN 0.278 nan 8.270 nan 0.000 0.455 127 V N 3.179 123.107 119.914 0.024 0.000 2.483 127 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 127 V C 0.087 176.189 176.094 0.015 0.000 1.035 127 V CA -0.272 62.039 62.300 0.018 0.000 0.896 127 V CB 2.122 33.953 31.823 0.014 0.000 0.986 127 V HN 0.819 nan 8.190 nan 0.000 0.447 128 T N 5.906 120.467 114.554 0.012 0.000 2.856 128 T HA 0.022 4.372 4.350 -0.000 0.000 0.329 128 T C 1.307 176.011 174.700 0.008 0.000 1.094 128 T CA 0.608 62.713 62.100 0.009 0.000 1.112 128 T CB 0.343 69.215 68.868 0.007 0.000 1.009 128 T HN 0.933 nan 8.240 nan 0.000 0.550 129 K N 0.886 121.290 120.400 0.006 0.000 2.283 129 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 129 K C 2.134 178.737 176.600 0.004 0.000 1.048 129 K CA 1.273 57.563 56.287 0.005 0.000 0.948 129 K CB -0.278 32.224 32.500 0.004 0.000 0.742 129 K HN 0.615 nan 8.250 nan 0.000 0.458 130 G N 0.615 109.418 108.800 0.004 0.000 2.545 130 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 130 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 130 G C 1.561 176.464 174.900 0.004 0.000 1.144 130 G CA 0.311 45.413 45.100 0.004 0.000 0.813 130 G HN 0.388 nan 8.290 nan 0.000 0.531 131 A N 0.364 123.187 122.820 0.005 0.000 2.067 131 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 131 A C 2.183 179.771 177.584 0.006 0.000 1.156 131 A CA 1.250 53.291 52.037 0.006 0.000 0.683 131 A CB -0.231 18.773 19.000 0.007 0.000 0.808 131 A HN 0.308 nan 8.150 nan 0.000 0.455 132 R N -0.248 120.256 120.500 0.006 0.000 2.075 132 R HA 0.075 4.415 4.340 -0.000 0.000 0.226 132 R C 1.771 178.074 176.300 0.005 0.000 1.114 132 R CA 1.064 57.167 56.100 0.007 0.000 0.972 132 R CB -0.234 30.070 30.300 0.007 0.000 0.869 132 R HN 0.357 nan 8.270 nan 0.000 0.437 133 A N -0.261 122.562 122.820 0.005 0.000 2.265 133 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 133 A C 1.275 178.861 177.584 0.003 0.000 1.255 133 A CA 0.883 52.922 52.037 0.004 0.000 0.862 133 A CB -0.122 18.880 19.000 0.003 0.000 0.852 133 A HN 0.482 nan 8.150 nan 0.000 0.484 134 A N -1.298 121.524 122.820 0.004 0.000 2.390 134 A HA 0.439 4.759 4.320 -0.000 0.000 0.225 134 A C 1.486 179.072 177.584 0.003 0.000 1.232 134 A CA 0.530 52.569 52.037 0.003 0.000 0.964 134 A CB -0.028 18.974 19.000 0.003 0.000 1.064 134 A HN 0.514 nan 8.150 nan 0.000 0.525 135 I N -1.536 119.037 120.570 0.004 0.000 3.194 135 I HA 0.150 4.320 4.170 -0.000 0.000 0.271 135 I C 1.896 178.015 176.117 0.003 0.000 1.150 135 I CA 0.937 62.239 61.300 0.004 0.000 1.440 135 I CB 0.290 38.293 38.000 0.005 0.000 1.276 135 I HN 0.369 nan 8.210 nan 0.000 0.457 136 E N 1.027 121.229 120.200 0.004 0.000 2.152 136 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 136 E C 2.066 178.667 176.600 0.003 0.000 0.983 136 E CA 1.030 57.432 56.400 0.003 0.000 0.818 136 E CB 0.089 29.791 29.700 0.004 0.000 0.758 136 E HN 0.613 nan 8.360 nan 0.000 0.467 137 A N 1.164 123.986 122.820 0.003 0.000 1.854 137 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 137 A C 2.111 179.697 177.584 0.002 0.000 1.192 137 A CA 1.266 53.304 52.037 0.002 0.000 0.611 137 A CB -0.429 18.573 19.000 0.002 0.000 0.832 137 A HN 0.285 nan 8.150 nan 0.000 0.442 138 A N -0.550 122.272 122.820 0.002 0.000 2.416 138 A HA 0.468 4.788 4.320 -0.000 0.000 0.252 138 A C 1.066 178.651 177.584 0.002 0.000 1.353 138 A CA 0.647 52.685 52.037 0.002 0.000 0.996 138 A CB -1.649 17.352 19.000 0.002 0.000 0.961 138 A HN 2.071 nan 8.150 nan 0.000 0.523 139 G N -1.534 107.267 108.800 0.002 0.000 3.292 139 G HA2 0.462 4.422 3.960 -0.000 0.000 0.636 139 G HA3 0.462 4.422 3.960 -0.000 0.000 0.636 139 G C 0.122 175.023 174.900 0.002 0.000 1.069 139 G CA -0.231 44.870 45.100 0.002 0.000 0.890 139 G HN 2.140 nan 8.290 nan 0.000 0.427 140 G N 0.951 109.752 108.800 0.002 0.000 2.338 140 G HA2 0.695 4.655 3.960 -0.000 0.000 0.295 140 G HA3 0.695 4.655 3.960 -0.000 0.000 0.295 140 G C -1.450 173.452 174.900 0.003 0.000 1.461 140 G CA -0.151 44.951 45.100 0.002 0.000 0.817 140 G HN 0.680 nan 8.290 nan 0.000 0.556 141 K N -0.279 120.123 120.400 0.003 0.000 2.385 141 K HA 0.764 5.084 4.320 -0.000 0.000 0.248 141 K C -1.495 175.107 176.600 0.004 0.000 0.955 141 K CA -0.866 55.422 56.287 0.003 0.000 0.816 141 K CB 2.234 34.736 32.500 0.002 0.000 1.250 141 K HN 0.326 nan 8.250 nan 0.000 0.434 142 I N 2.910 123.483 120.570 0.004 0.000 2.509 142 I HA 0.131 4.301 4.170 -0.000 0.000 0.293 142 I C 1.191 177.311 176.117 0.005 0.000 1.020 142 I CA -0.322 60.981 61.300 0.006 0.000 1.088 142 I CB 1.916 39.920 38.000 0.007 0.000 1.267 142 I HN 0.577 nan 8.210 nan 0.000 0.430 143 E N 4.509 124.712 120.200 0.005 0.000 2.516 143 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 143 E C 0.435 177.038 176.600 0.006 0.000 1.069 143 E CA 0.325 56.727 56.400 0.004 0.000 0.876 143 E CB -0.064 29.637 29.700 0.003 0.000 0.843 143 E HN 0.620 nan 8.360 nan 0.000 0.530 144 E N 0.000 120.205 120.200 0.008 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.405 56.400 0.009 0.000 0.976 144 E CB 0.000 29.706 29.700 0.010 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440