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 3i1n_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 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.269 123.491 121.223 -0.001 0.000 2.633 3 L HA 0.008 4.348 4.340 0.000 0.000 0.235 3 L C 0.027 176.897 176.870 -0.001 0.000 1.163 3 L CA 1.722 56.562 54.840 -0.001 0.000 0.859 3 L CB -0.276 41.783 42.059 -0.001 0.000 0.973 3 L HN 0.382 nan 8.230 nan 0.000 0.451 4 N N -3.158 115.541 118.700 -0.001 0.000 2.471 4 N HA -0.028 4.712 4.740 0.000 0.000 0.270 4 N C 0.495 176.004 175.510 -0.001 0.000 1.490 4 N CA 0.424 53.473 53.050 -0.001 0.000 0.850 4 N CB 0.346 38.833 38.487 -0.001 0.000 1.411 4 N HN -0.037 nan 8.380 nan 0.000 0.488 5 T N -2.154 112.400 114.554 -0.001 0.000 3.087 5 T HA 0.276 4.626 4.350 0.000 0.000 0.283 5 T C -0.223 174.476 174.700 -0.001 0.000 0.956 5 T CA -0.338 61.762 62.100 -0.001 0.000 0.894 5 T CB -0.227 68.641 68.868 -0.001 0.000 1.160 5 T HN 0.112 nan 8.240 nan 0.000 0.532 6 L N 2.356 123.579 121.223 -0.001 0.000 2.295 6 L HA 0.900 5.240 4.340 0.000 0.000 0.285 6 L C 0.054 176.924 176.870 -0.001 0.000 1.035 6 L CA -0.916 53.923 54.840 -0.001 0.000 0.806 6 L CB 1.395 43.453 42.059 -0.001 0.000 1.214 6 L HN 0.250 nan 8.230 nan 0.000 0.426 7 S N 1.578 117.278 115.700 -0.001 0.000 2.568 7 S HA 0.899 5.369 4.470 0.000 0.000 0.293 7 S C -2.205 172.394 174.600 -0.001 0.000 1.089 7 S CA -0.961 57.238 58.200 -0.001 0.000 0.945 7 S CB 1.464 64.664 63.200 -0.001 0.000 1.077 7 S HN 0.728 nan 8.310 nan 0.000 0.485 8 P HA 0.429 nan 4.420 nan 0.000 0.274 8 P C -0.238 177.062 177.300 -0.001 0.000 1.246 8 P CA -0.455 62.644 63.100 -0.001 0.000 0.795 8 P CB 0.308 32.007 31.700 -0.001 0.000 1.006 9 A N 1.177 123.996 122.820 -0.001 0.000 2.567 9 A HA 0.030 4.350 4.320 0.000 0.000 0.240 9 A C 0.667 178.251 177.584 -0.001 0.000 1.053 9 A CA -0.011 52.026 52.037 -0.001 0.000 0.755 9 A CB -0.548 18.452 19.000 -0.001 0.000 0.978 9 A HN 0.636 nan 8.150 nan 0.000 0.507 10 E N 1.958 122.158 120.200 -0.001 0.000 2.529 10 E HA 0.309 4.659 4.350 0.000 0.000 0.259 10 E C 1.319 177.919 176.600 -0.001 0.000 0.966 10 E CA 1.464 57.863 56.400 -0.001 0.000 0.937 10 E CB -0.125 29.575 29.700 -0.000 0.000 0.923 10 E HN 1.770 nan 8.360 nan 0.000 0.468 11 G N 3.091 111.890 108.800 -0.001 0.000 2.168 11 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 11 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 11 G C 1.003 175.903 174.900 -0.001 0.000 0.977 11 G CA 1.172 46.271 45.100 -0.001 0.000 0.659 11 G HN 0.713 nan 8.290 nan 0.000 0.533 12 S N 0.093 115.792 115.700 -0.001 0.000 2.311 12 S HA 0.061 4.531 4.470 0.000 0.000 0.209 12 S C 1.445 176.044 174.600 -0.001 0.000 1.029 12 S CA 1.412 59.612 58.200 -0.001 0.000 0.968 12 S CB -0.097 63.102 63.200 -0.001 0.000 0.946 12 S HN 0.306 nan 8.310 nan 0.000 0.450 13 K N 3.167 123.566 120.400 -0.001 0.000 2.449 13 K HA 0.103 4.423 4.320 0.000 0.000 0.237 13 K C 0.077 176.676 176.600 -0.001 0.000 1.265 13 K CA -0.034 56.252 56.287 -0.001 0.000 1.193 13 K CB -0.433 32.066 32.500 -0.001 0.000 1.515 13 K HN 0.487 nan 8.250 nan 0.000 0.259 14 K N 0.557 120.956 120.400 -0.001 0.000 2.455 14 K HA 0.016 4.336 4.320 0.000 0.000 0.269 14 K C 1.042 177.641 176.600 -0.002 0.000 0.972 14 K CA 0.365 56.651 56.287 -0.001 0.000 0.938 14 K CB 0.590 33.089 32.500 -0.001 0.000 0.931 14 K HN 0.238 nan 8.250 nan 0.000 0.507 15 A N 2.607 125.426 122.820 -0.002 0.000 3.104 15 A HA 0.171 4.491 4.320 0.000 0.000 0.180 15 A C 0.898 178.481 177.584 -0.002 0.000 0.863 15 A CA 1.319 53.355 52.037 -0.002 0.000 1.125 15 A CB -1.469 17.530 19.000 -0.002 0.000 0.775 15 A HN 1.251 nan 8.150 nan 0.000 0.552 16 G N -1.863 106.936 108.800 -0.003 0.000 2.196 16 G HA2 0.347 4.307 3.960 0.000 0.000 0.215 16 G HA3 0.347 4.307 3.960 0.000 0.000 0.215 16 G C -0.900 173.997 174.900 -0.004 0.000 1.640 16 G CA -0.305 44.793 45.100 -0.003 0.000 0.946 16 G HN 0.582 nan 8.290 nan 0.000 0.710 17 K N 1.443 121.841 120.400 -0.004 0.000 2.412 17 K HA 0.279 4.599 4.320 0.000 0.000 0.281 17 K C 1.292 177.889 176.600 -0.006 0.000 1.027 17 K CA 0.072 56.355 56.287 -0.005 0.000 0.989 17 K CB 1.281 33.778 32.500 -0.006 0.000 0.935 17 K HN 0.535 nan 8.250 nan 0.000 0.475 18 R N 2.054 122.550 120.500 -0.006 0.000 2.119 18 R HA 0.226 4.566 4.340 0.000 0.000 0.202 18 R C -0.009 176.286 176.300 -0.008 0.000 1.114 18 R CA -0.108 55.988 56.100 -0.006 0.000 1.089 18 R CB 0.014 30.311 30.300 -0.005 0.000 1.000 18 R HN 0.676 nan 8.270 nan 0.000 0.487 19 L N -0.732 120.486 121.223 -0.008 0.000 0.586 19 L HA -0.214 4.126 4.340 0.000 0.000 0.356 19 L C 0.016 176.879 176.870 -0.012 0.000 1.005 19 L CA 0.514 55.347 54.840 -0.011 0.000 1.223 19 L CB -0.150 41.901 42.059 -0.012 0.000 0.023 19 L HN 0.598 nan 8.230 nan 0.000 0.092 20 G N 2.402 111.193 108.800 -0.014 0.000 2.221 20 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 20 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 20 G C 0.166 175.060 174.900 -0.010 0.000 1.041 20 G CA 0.541 45.633 45.100 -0.014 0.000 0.807 20 G HN 0.979 nan 8.290 nan 0.000 0.502 21 R N -0.094 120.401 120.500 -0.009 0.000 2.698 21 R HA 0.545 4.885 4.340 0.000 0.000 0.422 21 R C 0.959 177.257 176.300 -0.005 0.000 1.073 21 R CA 0.350 56.447 56.100 -0.006 0.000 1.054 21 R CB -0.042 30.254 30.300 -0.006 0.000 1.373 21 R HN 1.917 nan 8.270 nan 0.000 0.593 22 G N 0.020 108.818 108.800 -0.004 0.000 2.619 22 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 22 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 22 G C 0.764 175.663 174.900 -0.002 0.000 1.256 22 G CA -0.405 44.694 45.100 -0.002 0.000 0.826 22 G HN 0.100 nan 8.290 nan 0.000 0.619 23 I N 1.276 121.846 120.570 -0.000 0.000 2.133 23 I HA -0.049 4.121 4.170 0.000 0.000 0.238 23 I C 3.106 179.224 176.117 0.000 0.000 1.074 23 I CA 1.980 63.280 61.300 0.001 0.000 1.342 23 I CB -0.668 37.334 38.000 0.003 0.000 1.053 23 I HN 0.804 nan 8.210 nan 0.000 0.404 24 G N 0.699 109.499 108.800 0.001 0.000 2.507 24 G HA2 -0.361 3.599 3.960 0.000 0.000 0.221 24 G HA3 -0.361 3.599 3.960 0.000 0.000 0.221 24 G C 1.763 176.663 174.900 -0.001 0.000 1.119 24 G CA 1.324 46.424 45.100 0.000 0.000 0.751 24 G HN 0.526 nan 8.290 nan 0.000 0.574 25 S N -0.011 115.688 115.700 -0.002 0.000 2.420 25 S HA 0.157 4.627 4.470 0.000 0.000 0.237 25 S C 2.054 176.652 174.600 -0.003 0.000 1.023 25 S CA 1.607 59.805 58.200 -0.003 0.000 0.991 25 S CB -0.386 62.812 63.200 -0.004 0.000 0.792 25 S HN 1.818 nan 8.310 nan 0.000 0.488 26 G N 1.200 109.999 108.800 -0.003 0.000 4.492 26 G HA2 -0.228 3.732 3.960 0.000 0.000 0.265 26 G HA3 -0.228 3.732 3.960 0.000 0.000 0.265 26 G C -0.259 174.636 174.900 -0.007 0.000 1.702 26 G CA -0.216 44.882 45.100 -0.004 0.000 1.266 26 G HN 1.125 nan 8.290 nan 0.000 0.643 27 L N 2.052 123.269 121.223 -0.009 0.000 2.375 27 L HA 0.772 5.112 4.340 0.000 0.000 0.276 27 L C 0.746 177.606 176.870 -0.016 0.000 1.162 27 L CA -0.589 54.242 54.840 -0.014 0.000 0.991 27 L CB -0.154 41.896 42.059 -0.015 0.000 1.315 27 L HN 1.165 nan 8.230 nan 0.000 0.431 28 G N 1.054 109.843 108.800 -0.017 0.000 2.612 28 G HA2 0.555 4.515 3.960 0.000 0.000 0.298 28 G HA3 0.555 4.515 3.960 0.000 0.000 0.298 28 G C -0.937 173.949 174.900 -0.022 0.000 1.336 28 G CA -0.956 44.134 45.100 -0.016 0.000 0.953 28 G HN 0.660 nan 8.290 nan 0.000 0.482 29 K N 0.194 120.581 120.400 -0.023 0.000 7.559 29 K HA -0.299 4.021 4.320 0.000 0.000 0.589 29 K C 1.242 177.805 176.600 -0.062 0.000 2.590 29 K CA 1.924 58.192 56.287 -0.031 0.000 2.018 29 K CB -0.382 32.106 32.500 -0.020 0.000 2.068 29 K HN 2.455 nan 8.250 nan 0.000 0.260 30 T N 0.260 114.765 114.554 -0.082 0.000 11.768 30 T HA -0.332 4.018 4.350 0.000 0.000 0.418 30 T C 1.761 176.412 174.700 -0.083 0.000 1.447 30 T CA 3.106 65.132 62.100 -0.123 0.000 2.407 30 T CB -2.314 66.405 68.868 -0.248 0.000 2.876 30 T HN 2.512 nan 8.240 nan 0.000 0.925 31 G N 1.678 110.440 108.800 -0.064 0.000 2.142 31 G HA2 0.362 4.322 3.960 0.000 0.000 0.225 31 G HA3 0.362 4.322 3.960 0.000 0.000 0.225 31 G C 1.420 176.296 174.900 -0.040 0.000 1.015 31 G CA 0.537 45.611 45.100 -0.042 0.000 0.716 31 G HN 2.627 nan 8.290 nan 0.000 0.508 32 G N -0.160 108.611 108.800 -0.049 0.000 2.272 32 G HA2 -0.145 3.815 3.960 0.000 0.000 0.280 32 G HA3 -0.145 3.815 3.960 0.000 0.000 0.280 32 G C 0.817 175.695 174.900 -0.037 0.000 1.067 32 G CA 1.079 46.155 45.100 -0.039 0.000 0.902 32 G HN 1.754 nan 8.290 nan 0.000 0.500 33 R N -0.411 120.056 120.500 -0.054 0.000 2.535 33 R HA 0.509 4.849 4.340 0.000 0.000 0.323 33 R C 1.382 177.648 176.300 -0.056 0.000 0.979 33 R CA 0.491 56.565 56.100 -0.043 0.000 1.120 33 R CB 0.240 30.519 30.300 -0.036 0.000 1.306 33 R HN 1.647 nan 8.270 nan 0.000 0.540 34 G N 1.774 110.517 108.800 -0.095 0.000 2.528 34 G HA2 -0.336 3.624 3.960 0.000 0.000 0.262 34 G HA3 -0.336 3.624 3.960 0.000 0.000 0.262 34 G C -1.054 173.727 174.900 -0.199 0.000 1.200 34 G CA 0.015 45.053 45.100 -0.104 0.000 0.951 34 G HN 0.580 nan 8.290 nan 0.000 0.566 35 H N 1.298 120.371 119.070 0.006 0.000 2.708 35 H HA 0.560 5.116 4.556 0.000 0.000 0.320 35 H C 0.574 175.906 175.328 0.006 0.000 0.991 35 H CA -0.095 55.956 56.048 0.005 0.000 1.243 35 H CB 0.959 30.724 29.762 0.005 0.000 1.446 35 H HN 0.840 nan 8.280 nan 0.000 0.502 36 K N 1.439 121.916 120.400 0.128 0.000 1.394 36 K HA -0.178 4.142 4.320 0.000 0.000 0.710 36 K C 0.202 176.834 176.600 0.053 0.000 1.860 36 K CA 0.877 57.212 56.287 0.080 0.000 1.178 36 K CB -0.721 31.828 32.500 0.082 0.000 2.111 36 K HN 1.066 nan 8.250 nan 0.000 0.526 37 G N 0.263 109.086 108.800 0.040 0.000 2.728 37 G HA2 -0.268 3.692 3.960 0.000 0.000 0.686 37 G HA3 -0.268 3.692 3.960 0.000 0.000 0.686 37 G C 0.345 175.258 174.900 0.021 0.000 1.337 37 G CA 0.803 45.922 45.100 0.031 0.000 0.861 37 G HN 0.775 nan 8.290 nan 0.000 0.597 38 Q N 0.138 119.948 119.800 0.017 0.000 2.268 38 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 38 Q C 2.337 178.341 176.000 0.005 0.000 0.995 38 Q CA 2.226 58.034 55.803 0.008 0.000 0.901 38 Q CB -0.144 28.597 28.738 0.005 0.000 0.921 38 Q HN 0.687 nan 8.270 nan 0.000 0.421 39 K N 0.331 120.738 120.400 0.012 0.000 2.228 39 K HA -0.034 4.286 4.320 0.000 0.000 0.202 39 K C 1.530 178.131 176.600 0.002 0.000 1.051 39 K CA 0.704 56.997 56.287 0.009 0.000 0.960 39 K CB 0.081 32.591 32.500 0.017 0.000 0.743 39 K HN 0.306 nan 8.250 nan 0.000 0.458 40 S N 0.501 116.202 115.700 0.001 0.000 2.602 40 S HA 0.211 4.682 4.470 0.000 0.000 0.257 40 S C -0.116 174.481 174.600 -0.005 0.000 1.250 40 S CA -0.666 57.530 58.200 -0.007 0.000 0.986 40 S CB 0.564 63.759 63.200 -0.008 0.000 1.040 40 S HN 0.200 nan 8.310 nan 0.000 0.562 41 R N -0.828 119.669 120.500 -0.006 0.000 1.144 41 R HA -0.088 4.252 4.340 0.000 0.000 0.425 41 R C -0.680 175.614 176.300 -0.009 0.000 1.320 41 R CA 0.462 56.558 56.100 -0.006 0.000 0.888 41 R CB -1.782 28.516 30.300 -0.004 0.000 2.911 41 R HN 0.917 nan 8.270 nan 0.000 0.510 42 S N 1.351 117.046 115.700 -0.009 0.000 2.506 42 S HA 0.348 4.818 4.470 0.000 0.000 0.291 42 S C 1.029 175.622 174.600 -0.011 0.000 1.230 42 S CA 1.344 59.538 58.200 -0.010 0.000 1.107 42 S CB 0.143 63.338 63.200 -0.009 0.000 0.942 42 S HN 1.458 nan 8.310 nan 0.000 0.502 43 G N 3.589 112.381 108.800 -0.013 0.000 2.587 43 G HA2 0.150 4.110 3.960 0.000 0.000 0.274 43 G HA3 0.150 4.110 3.960 0.000 0.000 0.274 43 G C 0.085 174.973 174.900 -0.019 0.000 1.046 43 G CA -0.244 44.846 45.100 -0.016 0.000 1.308 43 G HN 1.355 nan 8.290 nan 0.000 0.529 44 G N -0.611 108.178 108.800 -0.019 0.000 2.728 44 G HA2 1.021 4.981 3.960 0.000 0.000 0.294 44 G HA3 1.021 4.981 3.960 0.000 0.000 0.294 44 G C 0.177 175.066 174.900 -0.020 0.000 1.398 44 G CA 1.019 46.106 45.100 -0.022 0.000 1.183 44 G HN 2.241 nan 8.290 nan 0.000 0.578 45 G N -1.036 107.746 108.800 -0.030 0.000 2.344 45 G HA2 0.653 4.613 3.960 0.000 0.000 0.282 45 G HA3 0.653 4.613 3.960 0.000 0.000 0.282 45 G C -1.328 173.538 174.900 -0.056 0.000 1.281 45 G CA 0.579 45.666 45.100 -0.022 0.000 0.877 45 G HN 1.937 nan 8.290 nan 0.000 0.494 46 V N -1.755 118.138 119.914 -0.036 0.000 2.888 46 V HA 0.815 4.935 4.120 0.000 0.000 0.309 46 V C 0.218 176.299 176.094 -0.022 0.000 1.114 46 V CA -0.829 61.414 62.300 -0.094 0.000 0.940 46 V CB 1.422 33.242 31.823 -0.005 0.000 1.021 46 V HN 1.456 nan 8.190 nan 0.000 0.426 47 R N 1.847 122.309 120.500 -0.064 0.000 2.697 47 R HA 0.230 4.570 4.340 0.000 0.000 0.265 47 R C -0.100 176.260 176.300 0.100 0.000 1.009 47 R CA -0.234 55.876 56.100 0.017 0.000 1.099 47 R CB 0.118 30.431 30.300 0.021 0.000 0.965 47 R HN 0.734 nan 8.270 nan 0.000 0.428 48 R N 1.688 122.221 120.500 0.055 0.000 2.583 48 R HA 0.167 4.507 4.340 0.000 0.000 0.274 48 R C 1.378 177.728 176.300 0.083 0.000 0.998 48 R CA 1.207 57.336 56.100 0.048 0.000 1.081 48 R CB 0.050 30.341 30.300 -0.014 0.000 0.940 48 R HN 0.973 nan 8.270 nan 0.000 0.413 49 G N 2.152 111.023 108.800 0.118 0.000 2.383 49 G HA2 -0.345 3.615 3.960 0.000 0.000 0.229 49 G HA3 -0.345 3.615 3.960 0.000 0.000 0.229 49 G C 0.196 175.271 174.900 0.292 0.000 1.089 49 G CA -0.031 45.197 45.100 0.214 0.000 0.640 49 G HN 0.585 nan 8.290 nan 0.000 0.510 50 F N 3.353 123.388 119.950 0.143 0.000 2.642 50 F HA 0.360 4.887 4.527 0.000 0.000 0.371 50 F C 1.215 177.060 175.800 0.074 0.000 1.120 50 F CA 1.440 59.502 58.000 0.104 0.000 1.331 50 F CB 0.525 39.566 39.000 0.068 0.000 1.044 50 F HN 0.403 nan 8.300 nan 0.000 0.594 51 E N 4.645 124.453 120.200 -0.653 0.000 4.090 51 E HA 0.464 4.814 4.350 0.000 0.000 0.235 51 E C 0.318 176.618 176.600 -0.499 0.000 1.187 51 E CA -0.282 55.893 56.400 -0.375 0.000 1.308 51 E CB 0.106 29.707 29.700 -0.165 0.000 1.222 51 E HN 1.015 nan 8.360 nan 0.000 0.414 52 G N 0.691 109.059 108.800 -0.720 0.000 2.645 52 G HA2 -0.346 3.614 3.960 0.000 0.000 0.239 52 G HA3 -0.346 3.614 3.960 0.000 0.000 0.239 52 G C 0.783 175.278 174.900 -0.675 0.000 1.331 52 G CA -0.275 44.577 45.100 -0.414 0.000 0.890 52 G HN 0.609 nan 8.290 nan 0.000 0.572 53 G N -0.381 108.278 108.800 -0.236 0.000 2.534 53 G HA2 0.224 4.184 3.960 0.000 0.000 0.217 53 G HA3 0.224 4.184 3.960 0.000 0.000 0.217 53 G C 0.890 175.679 174.900 -0.186 0.000 1.128 53 G CA 1.405 46.408 45.100 -0.163 0.000 0.784 53 G HN 0.921 nan 8.290 nan 0.000 0.542 54 Q N -0.360 119.321 119.800 -0.197 0.000 2.450 54 Q HA 0.109 4.450 4.340 0.000 0.000 0.294 54 Q C 0.266 176.168 176.000 -0.163 0.000 1.129 54 Q CA -0.282 55.432 55.803 -0.147 0.000 0.970 54 Q CB 0.275 28.935 28.738 -0.131 0.000 1.294 54 Q HN 0.233 nan 8.270 nan 0.000 0.453 55 M N 4.847 124.372 119.600 -0.124 0.000 2.217 55 M HA 0.227 4.707 4.480 0.000 0.000 0.352 55 M C -2.262 173.942 176.300 -0.160 0.000 1.376 55 M CA -1.400 53.816 55.300 -0.140 0.000 1.107 55 M CB 0.965 33.499 32.600 -0.110 0.000 1.723 55 M HN 0.324 nan 8.290 nan 0.000 0.461 56 P HA 0.021 nan 4.420 nan 0.000 0.271 56 P C 0.414 177.609 177.300 -0.175 0.000 1.218 56 P CA -0.420 62.556 63.100 -0.207 0.000 0.780 56 P CB 0.585 32.054 31.700 -0.385 0.000 0.901 57 L N 4.213 125.420 121.223 -0.026 0.000 2.021 57 L HA -0.220 4.120 4.340 0.000 0.000 0.215 57 L C 1.851 178.747 176.870 0.044 0.000 1.074 57 L CA 1.973 56.827 54.840 0.023 0.000 0.760 57 L CB -1.763 40.343 42.059 0.078 0.000 0.889 57 L HN 0.508 nan 8.230 nan 0.000 0.433 58 Y N -1.932 118.379 120.300 0.018 0.000 2.665 58 Y HA 0.099 4.649 4.550 0.000 0.000 0.320 58 Y C 1.668 177.585 175.900 0.029 0.000 1.204 58 Y CA 0.095 58.212 58.100 0.030 0.000 1.315 58 Y CB -0.476 38.003 38.460 0.031 0.000 1.033 58 Y HN 0.121 nan 8.280 nan 0.000 0.509 59 R N 0.014 120.350 120.500 -0.274 0.000 2.551 59 R HA 0.210 4.550 4.340 0.000 0.000 0.202 59 R C 1.846 178.081 176.300 -0.108 0.000 0.861 59 R CA 0.200 56.162 56.100 -0.229 0.000 1.018 59 R CB -0.086 30.000 30.300 -0.357 0.000 1.435 59 R HN 0.319 nan 8.270 nan 0.000 0.659 60 R N 0.628 121.070 120.500 -0.097 0.000 2.127 60 R HA -0.016 4.324 4.340 0.000 0.000 0.238 60 R C 0.183 176.472 176.300 -0.020 0.000 1.134 60 R CA 0.934 57.002 56.100 -0.053 0.000 0.975 60 R CB -0.196 30.077 30.300 -0.045 0.000 0.865 60 R HN -0.099 nan 8.270 nan 0.000 0.447 61 L N 2.035 123.259 121.223 0.001 0.000 2.325 61 L HA 0.312 4.652 4.340 0.000 0.000 0.279 61 L C -1.855 175.050 176.870 0.057 0.000 1.054 61 L CA -2.628 52.231 54.840 0.032 0.000 0.804 61 L CB 0.779 42.871 42.059 0.054 0.000 1.200 61 L HN -0.027 nan 8.230 nan 0.000 0.436 62 P HA 0.257 nan 4.420 nan 0.000 0.281 62 P C -0.896 176.507 177.300 0.171 0.000 1.249 62 P CA -0.708 62.447 63.100 0.092 0.000 0.810 62 P CB 1.126 32.871 31.700 0.074 0.000 1.008 63 K N 1.059 121.550 120.400 0.152 0.000 2.180 63 K HA 0.229 4.549 4.320 0.000 0.000 0.251 63 K C 0.420 177.184 176.600 0.273 0.000 1.014 63 K CA 0.194 56.580 56.287 0.165 0.000 0.913 63 K CB 0.136 32.681 32.500 0.076 0.000 1.008 63 K HN 0.612 nan 8.250 nan 0.000 0.490 64 F N -3.047 116.932 119.950 0.047 0.000 3.087 64 F HA 0.292 4.819 4.527 0.000 0.000 0.371 64 F C 0.493 176.338 175.800 0.074 0.000 1.144 64 F CA -0.697 57.334 58.000 0.053 0.000 1.030 64 F CB -0.303 38.722 39.000 0.042 0.000 1.366 64 F HN 0.578 nan 8.300 nan 0.000 0.522 65 G N 1.639 110.239 108.800 -0.333 0.000 2.467 65 G HA2 0.334 4.294 3.960 0.000 0.000 0.243 65 G HA3 0.334 4.294 3.960 0.000 0.000 0.243 65 G C -0.938 174.016 174.900 0.089 0.000 1.521 65 G CA 0.597 45.543 45.100 -0.258 0.000 1.055 65 G HN 0.935 nan 8.290 nan 0.000 0.553 66 F N -1.130 118.762 119.950 -0.096 0.000 2.658 66 F HA 0.138 4.665 4.527 0.000 0.000 0.248 66 F C -0.858 174.917 175.800 -0.041 0.000 0.805 66 F CA -0.957 57.017 58.000 -0.044 0.000 1.115 66 F CB -0.724 38.268 39.000 -0.014 0.000 1.362 66 F HN 0.602 nan 8.300 nan 0.000 0.792 67 T N 4.618 119.187 114.554 0.025 0.000 2.922 67 T HA 0.488 4.838 4.350 0.000 0.000 0.285 67 T C 0.854 175.450 174.700 -0.173 0.000 1.005 67 T CA 0.359 62.359 62.100 -0.167 0.000 1.061 67 T CB 1.791 70.633 68.868 -0.044 0.000 1.007 67 T HN 0.775 nan 8.240 nan 0.000 0.502 68 S N 1.739 117.306 115.700 -0.222 0.000 2.398 68 S HA 0.076 4.546 4.470 0.000 0.000 0.220 68 S C 1.478 176.092 174.600 0.023 0.000 1.046 68 S CA 0.874 58.999 58.200 -0.124 0.000 0.953 68 S CB -0.271 62.825 63.200 -0.172 0.000 0.856 68 S HN 0.820 nan 8.310 nan 0.000 0.506 69 R N -0.500 120.004 120.500 0.008 0.000 2.096 69 R HA -0.204 4.136 4.340 0.000 0.000 0.161 69 R C 1.697 178.029 176.300 0.053 0.000 0.862 69 R CA 1.707 57.828 56.100 0.036 0.000 1.853 69 R CB -1.719 28.616 30.300 0.058 0.000 0.810 69 R HN 0.460 nan 8.270 nan 0.000 0.653 70 K N 1.084 121.525 120.400 0.068 0.000 2.097 70 K HA 0.059 4.379 4.320 0.000 0.000 0.205 70 K C 2.036 178.690 176.600 0.090 0.000 1.050 70 K CA 1.466 57.816 56.287 0.105 0.000 0.938 70 K CB -0.101 32.453 32.500 0.090 0.000 0.718 70 K HN 0.384 nan 8.250 nan 0.000 0.442 71 A N 1.015 123.854 122.820 0.032 0.000 1.940 71 A HA -0.134 4.186 4.320 0.000 0.000 0.219 71 A C 2.289 179.887 177.584 0.024 0.000 1.176 71 A CA 1.847 53.892 52.037 0.013 0.000 0.631 71 A CB -0.805 18.173 19.000 -0.037 0.000 0.814 71 A HN 0.460 nan 8.150 nan 0.000 0.446 72 A N 0.207 123.039 122.820 0.020 0.000 2.019 72 A HA 0.021 4.341 4.320 0.000 0.000 0.219 72 A C 1.624 179.223 177.584 0.025 0.000 1.164 72 A CA 1.346 53.392 52.037 0.015 0.000 0.644 72 A CB -0.712 18.293 19.000 0.009 0.000 0.805 72 A HN 1.011 nan 8.150 nan 0.000 0.449 73 I N -1.939 118.663 120.570 0.053 0.000 3.736 73 I HA 0.285 4.455 4.170 0.000 0.000 0.338 73 I C -0.391 175.785 176.117 0.098 0.000 1.558 73 I CA -0.129 61.196 61.300 0.042 0.000 1.147 73 I CB 0.147 38.153 38.000 0.010 0.000 1.275 73 I HN 0.042 nan 8.210 nan 0.000 0.454 74 T N -0.531 114.090 114.554 0.111 0.000 2.881 74 T HA 0.866 5.216 4.350 0.000 0.000 0.291 74 T C -0.346 174.398 174.700 0.074 0.000 0.990 74 T CA -0.553 61.633 62.100 0.144 0.000 0.976 74 T CB 2.137 71.101 68.868 0.161 0.000 0.970 74 T HN 0.288 nan 8.240 nan 0.000 0.438 75 A N 2.728 125.586 122.820 0.063 0.000 2.346 75 A HA 0.882 5.202 4.320 0.000 0.000 0.313 75 A C -0.140 177.465 177.584 0.034 0.000 1.140 75 A CA -1.076 50.983 52.037 0.035 0.000 0.826 75 A CB 1.186 20.199 19.000 0.022 0.000 1.332 75 A HN 0.994 nan 8.150 nan 0.000 0.457 76 E N -0.263 119.950 120.200 0.022 0.000 2.212 76 E HA 0.623 4.973 4.350 0.000 0.000 0.270 76 E C -1.701 174.907 176.600 0.014 0.000 0.956 76 E CA -0.601 55.810 56.400 0.018 0.000 0.825 76 E CB 1.421 31.129 29.700 0.013 0.000 1.167 76 E HN 0.246 nan 8.360 nan 0.000 0.400 77 I N 2.596 123.175 120.570 0.014 0.000 2.537 77 I HA 0.219 4.389 4.170 0.000 0.000 0.276 77 I C -0.031 176.091 176.117 0.009 0.000 1.063 77 I CA -0.446 60.860 61.300 0.011 0.000 1.144 77 I CB 1.064 39.071 38.000 0.012 0.000 1.252 77 I HN 0.444 nan 8.210 nan 0.000 0.480 78 R N 4.133 124.637 120.500 0.007 0.000 2.678 78 R HA 0.051 4.391 4.340 0.000 0.000 0.264 78 R C 1.039 177.342 176.300 0.005 0.000 0.995 78 R CA -0.033 56.070 56.100 0.005 0.000 1.098 78 R CB 0.547 30.849 30.300 0.004 0.000 0.949 78 R HN 0.565 nan 8.270 nan 0.000 0.422 79 L N 1.616 122.842 121.223 0.005 0.000 2.265 79 L HA -0.213 4.127 4.340 0.000 0.000 0.215 79 L C 2.433 179.305 176.870 0.003 0.000 1.117 79 L CA 1.407 56.249 54.840 0.004 0.000 0.782 79 L CB -0.491 41.570 42.059 0.004 0.000 0.914 79 L HN 0.813 nan 8.230 nan 0.000 0.441 80 S N -1.097 114.605 115.700 0.003 0.000 2.348 80 S HA -0.121 4.349 4.470 0.000 0.000 0.221 80 S C 0.836 175.438 174.600 0.002 0.000 1.033 80 S CA 0.564 58.766 58.200 0.002 0.000 1.010 80 S CB -0.547 62.655 63.200 0.002 0.000 0.891 80 S HN 0.339 nan 8.310 nan 0.000 0.442 81 D N 1.598 121.999 120.400 0.002 0.000 2.232 81 D HA 0.200 4.840 4.640 0.000 0.000 0.242 81 D C 1.444 177.746 176.300 0.003 0.000 1.330 81 D CA 0.620 54.621 54.000 0.002 0.000 0.954 81 D CB 0.069 40.870 40.800 0.003 0.000 1.202 81 D HN 0.450 nan 8.370 nan 0.000 0.530 82 L N -1.979 119.245 121.223 0.003 0.000 2.700 82 L HA -0.375 3.965 4.340 0.000 0.000 0.417 82 L C 1.399 178.270 176.870 0.002 0.000 0.711 82 L CA 1.692 56.534 54.840 0.003 0.000 3.266 82 L CB -1.541 40.521 42.059 0.004 0.000 0.570 82 L HN 0.430 nan 8.230 nan 0.000 0.784 83 A N 0.448 123.270 122.820 0.002 0.000 2.225 83 A HA -0.118 4.202 4.320 0.000 0.000 0.215 83 A C 1.508 179.093 177.584 0.001 0.000 1.164 83 A CA 1.736 53.774 52.037 0.002 0.000 0.710 83 A CB -0.493 18.508 19.000 0.002 0.000 0.780 83 A HN 0.747 nan 8.150 nan 0.000 0.473 84 K N -1.864 118.537 120.400 0.001 0.000 2.564 84 K HA 0.398 4.718 4.320 0.000 0.000 0.201 84 K C 0.489 177.089 176.600 -0.000 0.000 1.086 84 K CA 0.176 56.463 56.287 0.000 0.000 1.062 84 K CB 0.148 32.648 32.500 0.000 0.000 0.849 84 K HN -0.037 nan 8.250 nan 0.000 0.529 85 V N 1.667 121.581 119.914 0.000 0.000 3.041 85 V HA -0.065 4.055 4.120 0.000 0.000 0.260 85 V C 0.150 176.243 176.094 -0.001 0.000 1.105 85 V CA 1.430 63.730 62.300 -0.000 0.000 1.125 85 V CB -0.790 31.033 31.823 0.000 0.000 0.730 85 V HN 0.747 nan 8.190 nan 0.000 0.479 86 E N -0.181 120.019 120.200 -0.000 0.000 5.234 86 E HA -0.051 4.299 4.350 0.000 0.000 0.170 86 E C -0.006 176.593 176.600 -0.001 0.000 1.556 86 E CA 0.537 56.937 56.400 -0.001 0.000 1.185 86 E CB -1.362 28.337 29.700 -0.001 0.000 1.023 86 E HN 1.126 nan 8.360 nan 0.000 0.337 87 G N 1.906 110.706 108.800 -0.000 0.000 2.459 87 G HA2 0.304 4.264 3.960 0.000 0.000 0.273 87 G HA3 0.304 4.264 3.960 0.000 0.000 0.273 87 G C 0.907 175.807 174.900 0.001 0.000 1.070 87 G CA 0.396 45.496 45.100 -0.000 0.000 1.287 87 G HN 1.334 nan 8.290 nan 0.000 0.642 88 G N 0.197 108.997 108.800 0.001 0.000 3.351 88 G HA2 -0.204 3.756 3.960 0.000 0.000 0.389 88 G HA3 -0.204 3.756 3.960 0.000 0.000 0.389 88 G C 1.500 176.401 174.900 0.002 0.000 2.097 88 G CA 1.965 47.066 45.100 0.002 0.000 2.376 88 G HN 2.194 nan 8.290 nan 0.000 0.948 89 V N 1.298 121.214 119.914 0.002 0.000 2.555 89 V HA 0.505 4.625 4.120 0.000 0.000 0.286 89 V C 0.488 176.583 176.094 0.003 0.000 1.044 89 V CA -0.399 61.902 62.300 0.003 0.000 1.026 89 V CB 1.494 33.319 31.823 0.003 0.000 0.981 89 V HN 0.458 nan 8.190 nan 0.000 0.480 90 V N 7.862 127.778 119.914 0.004 0.000 2.356 90 V HA 0.280 4.400 4.120 0.000 0.000 0.258 90 V C 0.399 176.496 176.094 0.006 0.000 1.065 90 V CA -0.303 62.000 62.300 0.005 0.000 0.935 90 V CB 0.647 32.474 31.823 0.006 0.000 1.061 90 V HN 0.916 nan 8.190 nan 0.000 0.484 91 D N 2.754 123.156 120.400 0.003 0.000 2.354 91 D HA 0.262 4.902 4.640 0.000 0.000 0.247 91 D C 1.310 177.612 176.300 0.003 0.000 1.138 91 D CA -0.353 53.649 54.000 0.003 0.000 0.958 91 D CB 1.766 42.565 40.800 -0.001 0.000 1.144 91 D HN 0.274 nan 8.370 nan 0.000 0.458 92 L N 0.967 122.192 121.223 0.003 0.000 2.197 92 L HA -0.213 4.127 4.340 0.000 0.000 0.215 92 L C 1.651 178.512 176.870 -0.015 0.000 1.095 92 L CA 1.225 56.065 54.840 0.000 0.000 0.764 92 L CB -0.389 41.669 42.059 -0.002 0.000 0.897 92 L HN 0.469 nan 8.230 nan 0.000 0.436 93 N N -3.477 115.214 118.700 -0.016 0.000 3.100 93 N HA 0.096 4.836 4.740 0.000 0.000 0.309 93 N C 0.848 176.351 175.510 -0.011 0.000 1.404 93 N CA 0.250 53.288 53.050 -0.019 0.000 0.727 93 N CB 1.010 39.483 38.487 -0.024 0.000 1.627 93 N HN -0.181 nan 8.380 nan 0.000 0.464 94 T N 0.187 114.735 114.554 -0.011 0.000 12.940 94 T HA -0.224 4.126 4.350 0.000 0.000 0.419 94 T C 1.397 176.093 174.700 -0.006 0.000 1.444 94 T CA 1.876 63.972 62.100 -0.007 0.000 2.373 94 T CB -1.604 67.262 68.868 -0.004 0.000 2.821 94 T HN 0.463 nan 8.240 nan 0.000 0.696 95 L N 1.191 122.411 121.223 -0.004 0.000 2.034 95 L HA -0.246 4.094 4.340 0.000 0.000 0.217 95 L C 2.621 179.487 176.870 -0.006 0.000 1.077 95 L CA 2.706 57.544 54.840 -0.003 0.000 0.769 95 L CB -0.517 41.541 42.059 -0.001 0.000 0.890 95 L HN 0.441 nan 8.230 nan 0.000 0.435 96 K N -0.134 120.260 120.400 -0.010 0.000 2.044 96 K HA -0.229 4.091 4.320 0.000 0.000 0.210 96 K C 2.011 178.605 176.600 -0.012 0.000 1.049 96 K CA 1.674 57.953 56.287 -0.014 0.000 0.927 96 K CB -0.127 32.361 32.500 -0.020 0.000 0.713 96 K HN 0.336 nan 8.250 nan 0.000 0.443 97 A N 0.235 123.049 122.820 -0.010 0.000 2.066 97 A HA 0.074 4.394 4.320 0.000 0.000 0.218 97 A C 1.939 179.519 177.584 -0.007 0.000 1.157 97 A CA 1.307 53.339 52.037 -0.009 0.000 0.670 97 A CB -0.276 18.719 19.000 -0.008 0.000 0.804 97 A HN 0.412 nan 8.150 nan 0.000 0.453 98 A N -1.145 121.671 122.820 -0.006 0.000 2.278 98 A HA 0.290 4.610 4.320 0.000 0.000 0.212 98 A C 0.883 178.464 177.584 -0.004 0.000 1.213 98 A CA 0.625 52.659 52.037 -0.004 0.000 0.840 98 A CB -0.630 18.368 19.000 -0.003 0.000 0.866 98 A HN 0.555 nan 8.150 nan 0.000 0.489 99 N N -2.017 116.680 118.700 -0.006 0.000 2.800 99 N HA -0.219 4.521 4.740 0.000 0.000 0.250 99 N C 0.535 176.042 175.510 -0.005 0.000 1.078 99 N CA 1.337 54.384 53.050 -0.006 0.000 0.804 99 N CB -1.792 36.692 38.487 -0.005 0.000 1.135 99 N HN 0.838 nan 8.380 nan 0.000 0.565 100 I N -4.284 116.284 120.570 -0.004 0.000 3.419 100 I HA 0.235 4.405 4.170 0.000 0.000 0.286 100 I C 1.382 177.498 176.117 -0.002 0.000 1.268 100 I CA 0.542 61.840 61.300 -0.002 0.000 1.414 100 I CB 0.059 38.059 38.000 -0.000 0.000 1.074 100 I HN 0.053 nan 8.210 nan 0.000 0.457 101 I N 0.846 121.413 120.570 -0.005 0.000 3.744 101 I HA 0.615 4.785 4.170 0.000 0.000 0.240 101 I C 0.891 177.003 176.117 -0.009 0.000 1.096 101 I CA 0.548 61.845 61.300 -0.006 0.000 1.558 101 I CB -0.149 37.846 38.000 -0.008 0.000 1.531 101 I HN 0.340 nan 8.210 nan 0.000 0.459 102 G N 0.752 109.544 108.800 -0.014 0.000 2.873 102 G HA2 0.012 3.972 3.960 0.000 0.000 0.507 102 G HA3 0.012 3.972 3.960 0.000 0.000 0.507 102 G C 0.401 175.286 174.900 -0.025 0.000 1.440 102 G CA -0.333 44.757 45.100 -0.017 0.000 1.016 102 G HN 0.130 nan 8.290 nan 0.000 0.615 103 I N 0.984 121.539 120.570 -0.024 0.000 2.208 103 I HA -0.221 3.949 4.170 0.000 0.000 0.245 103 I C 2.612 178.704 176.117 -0.041 0.000 1.097 103 I CA 1.381 62.664 61.300 -0.029 0.000 1.363 103 I CB -0.100 37.886 38.000 -0.024 0.000 1.051 103 I HN 0.533 nan 8.210 nan 0.000 0.413 104 Q N 0.308 120.085 119.800 -0.038 0.000 2.364 104 Q HA 0.016 4.356 4.340 0.000 0.000 0.207 104 Q C 0.802 176.757 176.000 -0.074 0.000 0.970 104 Q CA 0.534 56.309 55.803 -0.048 0.000 0.888 104 Q CB -0.050 28.668 28.738 -0.033 0.000 0.951 104 Q HN 0.421 nan 8.270 nan 0.000 0.469 105 I N 1.878 122.404 120.570 -0.073 0.000 2.683 105 I HA -0.109 4.061 4.170 0.000 0.000 0.286 105 I C 1.351 177.352 176.117 -0.195 0.000 1.175 105 I CA 0.802 62.043 61.300 -0.098 0.000 1.429 105 I CB 0.538 38.503 38.000 -0.058 0.000 1.371 105 I HN 0.206 nan 8.210 nan 0.000 0.569 106 E N 4.683 124.667 120.200 -0.360 0.000 2.340 106 E HA 0.130 4.480 4.350 0.000 0.000 0.198 106 E C -0.764 175.314 176.600 -0.871 0.000 0.961 106 E CA 0.559 56.508 56.400 -0.753 0.000 0.905 106 E CB 0.532 29.495 29.700 -1.228 0.000 0.884 106 E HN 0.409 nan 8.360 nan 0.000 0.491 107 F N 0.118 120.068 119.950 -0.000 0.000 2.588 107 F HA 0.670 5.197 4.527 0.000 0.000 0.310 107 F C -0.361 175.438 175.800 -0.001 0.000 1.082 107 F CA -1.291 56.709 58.000 0.000 0.000 0.929 107 F CB 1.889 40.890 39.000 0.001 0.000 1.254 107 F HN -0.242 nan 8.300 nan 0.000 0.455 108 A N 2.030 124.965 122.820 0.191 0.000 2.549 108 A HA 0.832 5.152 4.320 0.000 0.000 0.297 108 A C -1.313 176.317 177.584 0.077 0.000 1.061 108 A CA -0.920 51.178 52.037 0.100 0.000 0.690 108 A CB 1.954 20.989 19.000 0.058 0.000 1.287 108 A HN 0.740 nan 8.150 nan 0.000 0.402 109 K N 0.654 121.084 120.400 0.051 0.000 2.350 109 K HA 0.621 4.941 4.320 0.000 0.000 0.241 109 K C 0.240 176.855 176.600 0.024 0.000 0.994 109 K CA -0.877 55.430 56.287 0.033 0.000 0.839 109 K CB 2.173 34.687 32.500 0.023 0.000 1.244 109 K HN 0.300 nan 8.250 nan 0.000 0.443 110 V N 0.996 120.921 119.914 0.018 0.000 2.403 110 V HA 0.030 4.150 4.120 0.000 0.000 0.239 110 V C 0.192 176.293 176.094 0.011 0.000 1.041 110 V CA 0.458 62.766 62.300 0.014 0.000 1.051 110 V CB -0.443 31.388 31.823 0.012 0.000 0.704 110 V HN 0.748 nan 8.190 nan 0.000 0.472 111 I N -1.131 119.445 120.570 0.009 0.000 8.709 111 I HA -0.172 3.998 4.170 0.000 0.000 0.138 111 I C -0.563 175.558 176.117 0.006 0.000 1.861 111 I CA 0.134 61.438 61.300 0.007 0.000 2.037 111 I CB -0.251 37.753 38.000 0.007 0.000 3.882 111 I HN 0.113 nan 8.210 nan 0.000 0.169 112 L N 5.814 127.040 121.223 0.004 0.000 2.328 112 L HA 0.582 4.922 4.340 0.000 0.000 0.280 112 L C 0.827 177.699 176.870 0.003 0.000 1.111 112 L CA 0.156 54.998 54.840 0.004 0.000 0.909 112 L CB 0.430 42.491 42.059 0.003 0.000 1.277 112 L HN 0.803 nan 8.230 nan 0.000 0.433 113 A N 3.699 126.521 122.820 0.004 0.000 2.827 113 A HA 0.548 4.868 4.320 0.000 0.000 0.300 113 A C 0.949 178.535 177.584 0.003 0.000 1.237 113 A CA 0.128 52.167 52.037 0.003 0.000 0.964 113 A CB -0.271 18.730 19.000 0.003 0.000 1.143 113 A HN 0.834 nan 8.150 nan 0.000 0.554 114 G N 0.703 109.504 108.800 0.003 0.000 2.774 114 G HA2 -0.133 3.827 3.960 0.000 0.000 0.279 114 G HA3 -0.133 3.827 3.960 0.000 0.000 0.279 114 G C 0.037 174.939 174.900 0.002 0.000 1.372 114 G CA 0.145 45.247 45.100 0.002 0.000 0.913 114 G HN 1.551 nan 8.290 nan 0.000 0.562 115 E N -3.710 116.492 120.200 0.002 0.000 2.260 115 E HA -0.030 4.320 4.350 0.000 0.000 0.204 115 E C -0.243 176.358 176.600 0.002 0.000 1.319 115 E CA 0.461 56.862 56.400 0.002 0.000 0.679 115 E CB -1.901 27.800 29.700 0.002 0.000 1.158 115 E HN 1.599 nan 8.360 nan 0.000 0.376 116 V N 0.813 120.729 119.914 0.002 0.000 2.588 116 V HA 0.534 4.654 4.120 0.000 0.000 0.304 116 V C 0.273 176.369 176.094 0.002 0.000 1.042 116 V CA 0.533 62.834 62.300 0.002 0.000 0.877 116 V CB 2.234 34.059 31.823 0.003 0.000 0.996 116 V HN 0.509 nan 8.190 nan 0.000 0.425 117 T N 2.428 116.983 114.554 0.002 0.000 3.409 117 T HA 0.141 4.491 4.350 0.000 0.000 0.242 117 T C 0.717 175.418 174.700 0.002 0.000 1.000 117 T CA 0.730 62.831 62.100 0.002 0.000 1.180 117 T CB 0.025 68.894 68.868 0.001 0.000 1.210 117 T HN 0.926 nan 8.240 nan 0.000 0.373 118 T N 3.356 117.911 114.554 0.002 0.000 2.939 118 T HA 0.164 4.514 4.350 0.000 0.000 0.312 118 T C -2.848 171.853 174.700 0.002 0.000 1.064 118 T CA -0.924 61.177 62.100 0.002 0.000 1.136 118 T CB -0.120 68.749 68.868 0.002 0.000 1.035 118 T HN -0.018 nan 8.240 nan 0.000 0.538 119 P HA 0.443 nan 4.420 nan 0.000 0.282 119 P C -0.921 176.381 177.300 0.003 0.000 1.274 119 P CA -0.503 62.598 63.100 0.002 0.000 0.770 119 P CB 0.818 32.520 31.700 0.002 0.000 0.867 120 V N 2.927 122.842 119.914 0.003 0.000 2.680 120 V HA 0.536 4.656 4.120 0.000 0.000 0.309 120 V C 0.283 176.380 176.094 0.004 0.000 1.052 120 V CA -0.494 61.808 62.300 0.003 0.000 0.908 120 V CB 2.275 34.100 31.823 0.004 0.000 1.001 120 V HN 0.523 nan 8.190 nan 0.000 0.431 121 T N 3.253 117.810 114.554 0.004 0.000 2.771 121 T HA 0.615 4.965 4.350 0.000 0.000 0.281 121 T C -0.997 173.707 174.700 0.006 0.000 0.982 121 T CA -0.421 61.682 62.100 0.005 0.000 0.978 121 T CB 1.227 70.097 68.868 0.005 0.000 0.930 121 T HN 0.799 nan 8.240 nan 0.000 0.447 122 V N 6.136 126.054 119.914 0.008 0.000 2.448 122 V HA 0.761 4.881 4.120 0.000 0.000 0.295 122 V C -0.635 175.466 176.094 0.011 0.000 1.025 122 V CA -1.005 61.301 62.300 0.009 0.000 0.859 122 V CB 1.519 33.348 31.823 0.011 0.000 0.988 122 V HN 1.022 nan 8.190 nan 0.000 0.431 123 R N 4.487 124.994 120.500 0.012 0.000 2.439 123 R HA 0.657 4.997 4.340 0.000 0.000 0.310 123 R C 0.789 177.101 176.300 0.020 0.000 0.955 123 R CA 0.481 56.590 56.100 0.014 0.000 0.853 123 R CB 1.489 31.796 30.300 0.011 0.000 1.171 123 R HN 1.539 nan 8.270 nan 0.000 0.449 124 G N 3.673 112.488 108.800 0.025 0.000 2.317 124 G HA2 -0.238 3.722 3.960 0.000 0.000 0.227 124 G HA3 -0.238 3.722 3.960 0.000 0.000 0.227 124 G C 0.029 174.959 174.900 0.050 0.000 1.042 124 G CA 0.063 45.185 45.100 0.037 0.000 0.623 124 G HN 0.435 nan 8.290 nan 0.000 0.509 125 L N 0.598 121.846 121.223 0.042 0.000 2.439 125 L HA 0.630 4.970 4.340 0.000 0.000 0.261 125 L C 1.142 178.036 176.870 0.041 0.000 1.153 125 L CA -0.826 54.044 54.840 0.050 0.000 0.808 125 L CB 0.581 42.663 42.059 0.038 0.000 1.126 125 L HN 0.190 nan 8.230 nan 0.000 0.460 126 R N 0.550 121.076 120.500 0.043 0.000 2.490 126 R HA 0.526 4.866 4.340 0.000 0.000 0.278 126 R C -0.968 175.344 176.300 0.020 0.000 1.069 126 R CA -0.260 55.856 56.100 0.026 0.000 1.080 126 R CB 1.480 31.791 30.300 0.019 0.000 1.030 126 R HN 0.453 nan 8.270 nan 0.000 0.491 127 V N 4.004 123.926 119.914 0.013 0.000 2.623 127 V HA 0.350 4.471 4.120 0.000 0.000 0.304 127 V C -0.392 175.706 176.094 0.007 0.000 1.054 127 V CA -0.460 61.846 62.300 0.011 0.000 0.882 127 V CB 1.935 33.764 31.823 0.011 0.000 1.002 127 V HN 1.028 nan 8.190 nan 0.000 0.424 128 T N 3.418 117.976 114.554 0.006 0.000 2.855 128 T HA 0.181 4.531 4.350 0.000 0.000 0.314 128 T C 1.168 175.870 174.700 0.003 0.000 1.077 128 T CA 0.231 62.333 62.100 0.004 0.000 1.095 128 T CB 0.547 69.417 68.868 0.004 0.000 0.987 128 T HN 0.818 nan 8.240 nan 0.000 0.546 129 K N 1.646 122.048 120.400 0.002 0.000 2.000 129 K HA -0.162 4.158 4.320 0.000 0.000 0.218 129 K C 2.608 179.210 176.600 0.003 0.000 1.053 129 K CA 1.844 58.132 56.287 0.002 0.000 0.946 129 K CB -1.220 31.281 32.500 0.001 0.000 0.723 129 K HN 0.838 nan 8.250 nan 0.000 0.446 130 G N 0.951 109.752 108.800 0.002 0.000 2.513 130 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 130 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 130 G C 1.613 176.515 174.900 0.003 0.000 1.160 130 G CA 1.500 46.601 45.100 0.003 0.000 0.767 130 G HN 0.443 nan 8.290 nan 0.000 0.571 131 A N 0.650 123.472 122.820 0.004 0.000 1.845 131 A HA -0.033 4.287 4.320 0.000 0.000 0.215 131 A C 2.335 179.922 177.584 0.005 0.000 1.195 131 A CA 1.999 54.039 52.037 0.005 0.000 0.616 131 A CB -0.617 18.387 19.000 0.006 0.000 0.832 131 A HN 0.375 nan 8.150 nan 0.000 0.443 132 R N -0.286 120.216 120.500 0.005 0.000 2.133 132 R HA -0.200 4.140 4.340 0.000 0.000 0.247 132 R C 2.212 178.515 176.300 0.004 0.000 1.151 132 R CA 1.699 57.802 56.100 0.005 0.000 0.971 132 R CB -0.472 29.831 30.300 0.004 0.000 0.866 132 R HN 0.476 nan 8.270 nan 0.000 0.447 133 A N 0.686 123.508 122.820 0.003 0.000 1.834 133 A HA -0.143 4.177 4.320 0.000 0.000 0.216 133 A C 2.415 180.000 177.584 0.003 0.000 1.203 133 A CA 1.926 53.964 52.037 0.003 0.000 0.621 133 A CB -1.238 17.764 19.000 0.002 0.000 0.841 133 A HN 0.557 nan 8.150 nan 0.000 0.446 134 A N -0.355 122.466 122.820 0.003 0.000 1.851 134 A HA -0.143 4.177 4.320 0.000 0.000 0.216 134 A C 2.092 179.678 177.584 0.003 0.000 1.195 134 A CA 1.861 53.900 52.037 0.003 0.000 0.622 134 A CB -0.861 18.141 19.000 0.003 0.000 0.831 134 A HN 0.477 nan 8.150 nan 0.000 0.444 135 I N -0.107 120.466 120.570 0.004 0.000 2.091 135 I HA -0.367 3.803 4.170 0.000 0.000 0.240 135 I C 2.570 178.689 176.117 0.004 0.000 1.046 135 I CA 2.330 63.632 61.300 0.004 0.000 1.306 135 I CB -0.398 37.605 38.000 0.005 0.000 1.018 135 I HN 0.463 nan 8.210 nan 0.000 0.404 136 E N 0.010 120.212 120.200 0.003 0.000 2.047 136 E HA -0.179 4.171 4.350 0.000 0.000 0.191 136 E C 2.160 178.761 176.600 0.003 0.000 0.987 136 E CA 1.198 57.599 56.400 0.003 0.000 0.799 136 E CB -0.292 29.409 29.700 0.003 0.000 0.752 136 E HN 0.548 nan 8.360 nan 0.000 0.449 137 A N 0.568 123.390 122.820 0.002 0.000 2.248 137 A HA 0.101 4.422 4.320 0.000 0.000 0.210 137 A C 1.556 179.141 177.584 0.002 0.000 1.174 137 A CA 1.048 53.086 52.037 0.002 0.000 0.750 137 A CB -0.075 18.927 19.000 0.002 0.000 0.780 137 A HN 0.196 nan 8.150 nan 0.000 0.478 138 A N -1.719 121.102 122.820 0.002 0.000 2.855 138 A HA 0.509 4.829 4.320 0.000 0.000 0.301 138 A C 1.296 178.882 177.584 0.002 0.000 1.076 138 A CA 0.609 52.647 52.037 0.002 0.000 1.004 138 A CB -0.848 18.154 19.000 0.002 0.000 1.152 138 A HN 1.697 nan 8.150 nan 0.000 0.531 139 G N -1.055 107.746 108.800 0.002 0.000 2.176 139 G HA2 -0.065 3.895 3.960 0.000 0.000 0.253 139 G HA3 -0.065 3.895 3.960 0.000 0.000 0.253 139 G C 0.804 175.706 174.900 0.003 0.000 0.979 139 G CA 0.241 45.342 45.100 0.002 0.000 0.641 139 G HN 1.541 nan 8.290 nan 0.000 0.530 140 G N -0.564 108.238 108.800 0.003 0.000 2.537 140 G HA2 0.593 4.553 3.960 0.000 0.000 0.273 140 G HA3 0.593 4.553 3.960 0.000 0.000 0.273 140 G C -0.323 174.579 174.900 0.004 0.000 1.189 140 G CA 0.341 45.443 45.100 0.003 0.000 0.881 140 G HN 0.536 nan 8.290 nan 0.000 0.535 141 K N -0.489 119.914 120.400 0.004 0.000 2.422 141 K HA 0.590 4.910 4.320 0.000 0.000 0.251 141 K C -1.022 175.581 176.600 0.006 0.000 0.933 141 K CA -0.777 55.513 56.287 0.005 0.000 0.798 141 K CB 1.463 33.965 32.500 0.004 0.000 1.238 141 K HN 0.308 nan 8.250 nan 0.000 0.428 142 I N 4.761 125.335 120.570 0.006 0.000 2.448 142 I HA 0.270 4.440 4.170 0.000 0.000 0.281 142 I C -0.218 175.904 176.117 0.008 0.000 1.027 142 I CA -0.695 60.610 61.300 0.008 0.000 1.111 142 I CB 1.468 39.473 38.000 0.008 0.000 1.236 142 I HN 0.598 nan 8.210 nan 0.000 0.452 143 E N 5.145 125.351 120.200 0.009 0.000 2.202 143 E HA 0.498 4.848 4.350 0.000 0.000 0.272 143 E C -0.830 175.778 176.600 0.013 0.000 0.951 143 E CA -0.880 55.526 56.400 0.010 0.000 0.813 143 E CB 1.861 31.567 29.700 0.009 0.000 1.151 143 E HN 0.588 nan 8.360 nan 0.000 0.398 144 E N 0.000 120.208 120.200 0.013 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.410 56.400 0.017 0.000 0.976 144 E CB 0.000 29.709 29.700 0.015 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440