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 3kcr_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 0.293 121.516 121.223 -0.001 0.000 7.336 3 L HA -0.367 3.973 4.340 -0.000 0.000 0.172 3 L C -0.490 176.380 176.870 -0.001 0.000 1.169 3 L CA 1.020 55.860 54.840 -0.001 0.000 1.369 3 L CB -0.959 41.099 42.059 -0.001 0.000 2.701 3 L HN 0.773 nan 8.230 nan 0.000 1.115 4 N N -2.656 116.044 118.700 -0.001 0.000 3.002 4 N HA -0.139 4.601 4.740 -0.000 0.000 0.229 4 N C 0.502 176.012 175.510 -0.001 0.000 0.927 4 N CA 1.317 54.367 53.050 -0.001 0.000 0.980 4 N CB -1.443 37.043 38.487 -0.000 0.000 1.077 4 N HN 0.957 nan 8.380 nan 0.000 0.572 5 T N -2.331 112.223 114.554 -0.001 0.000 3.111 5 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 5 T C 0.108 174.807 174.700 -0.001 0.000 0.983 5 T CA -0.124 61.976 62.100 -0.001 0.000 0.900 5 T CB 0.357 69.224 68.868 -0.001 0.000 1.132 5 T HN 0.199 nan 8.240 nan 0.000 0.531 6 L N -2.337 118.886 121.223 -0.001 0.000 2.775 6 L HA 0.961 5.301 4.340 -0.000 0.000 0.263 6 L C -0.963 175.907 176.870 -0.001 0.000 1.017 6 L CA -1.378 53.462 54.840 -0.001 0.000 0.891 6 L CB 1.243 43.301 42.059 -0.001 0.000 1.482 6 L HN -0.049 nan 8.230 nan 0.000 0.410 7 S N -0.577 115.123 115.700 -0.001 0.000 2.565 7 S HA 0.898 5.367 4.470 -0.000 0.000 0.269 7 S C -2.740 171.860 174.600 -0.001 0.000 1.153 7 S CA -0.665 57.534 58.200 -0.001 0.000 0.835 7 S CB 1.928 65.127 63.200 -0.001 0.000 1.122 7 S HN 0.892 nan 8.310 nan 0.000 0.462 8 P HA 0.763 nan 4.420 nan 0.000 0.284 8 P C -0.832 176.467 177.300 -0.001 0.000 1.292 8 P CA -0.577 62.523 63.100 -0.001 0.000 0.800 8 P CB 0.445 32.145 31.700 -0.001 0.000 1.188 9 A N -0.382 122.437 122.820 -0.001 0.000 2.259 9 A HA 0.140 4.459 4.320 -0.000 0.000 0.278 9 A C 1.434 179.017 177.584 -0.001 0.000 1.107 9 A CA -0.268 51.768 52.037 -0.001 0.000 0.828 9 A CB -0.033 18.966 19.000 -0.001 0.000 1.111 9 A HN 0.755 nan 8.150 nan 0.000 0.498 10 E N -0.148 120.051 120.200 -0.001 0.000 2.085 10 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 10 E C 1.381 177.980 176.600 -0.001 0.000 0.994 10 E CA 1.682 58.082 56.400 -0.001 0.000 0.801 10 E CB -0.191 29.509 29.700 -0.001 0.000 0.743 10 E HN 0.766 nan 8.360 nan 0.000 0.453 11 G N -0.921 107.879 108.800 -0.001 0.000 2.833 11 G HA2 0.017 3.976 3.960 -0.000 0.000 0.214 11 G HA3 0.017 3.976 3.960 -0.000 0.000 0.214 11 G C 1.154 176.053 174.900 -0.002 0.000 1.075 11 G CA 0.014 45.113 45.100 -0.001 0.000 0.799 11 G HN 0.107 nan 8.290 nan 0.000 0.541 12 S N 0.687 116.386 115.700 -0.002 0.000 2.671 12 S HA 0.296 4.765 4.470 -0.000 0.000 0.220 12 S C 0.153 174.752 174.600 -0.002 0.000 0.951 12 S CA 0.278 58.477 58.200 -0.002 0.000 0.932 12 S CB 0.093 63.292 63.200 -0.002 0.000 0.777 12 S HN 0.055 nan 8.310 nan 0.000 0.508 13 K N 1.542 121.941 120.400 -0.002 0.000 2.513 13 K HA 0.539 4.859 4.320 -0.000 0.000 0.251 13 K C -0.803 175.796 176.600 -0.001 0.000 0.939 13 K CA -0.297 55.989 56.287 -0.002 0.000 0.793 13 K CB 2.154 34.653 32.500 -0.001 0.000 1.241 13 K HN 0.037 nan 8.250 nan 0.000 0.431 14 K N 0.425 120.824 120.400 -0.002 0.000 2.555 14 K HA 0.586 4.905 4.320 -0.000 0.000 0.279 14 K C -1.086 175.513 176.600 -0.002 0.000 0.986 14 K CA -0.996 55.290 56.287 -0.002 0.000 0.880 14 K CB 2.198 34.697 32.500 -0.002 0.000 1.474 14 K HN 0.648 nan 8.250 nan 0.000 0.433 15 A N 0.902 123.721 122.820 -0.002 0.000 2.450 15 A HA 0.501 4.820 4.320 -0.000 0.000 0.255 15 A C 0.472 178.055 177.584 -0.002 0.000 1.096 15 A CA 0.542 52.578 52.037 -0.002 0.000 0.778 15 A CB 0.127 19.126 19.000 -0.001 0.000 1.031 15 A HN 0.770 nan 8.150 nan 0.000 0.494 16 G N 1.190 109.989 108.800 -0.002 0.000 2.829 16 G HA2 0.614 4.574 3.960 -0.000 0.000 0.173 16 G HA3 0.614 4.574 3.960 -0.000 0.000 0.173 16 G C -0.183 174.716 174.900 -0.003 0.000 1.476 16 G CA -0.098 45.000 45.100 -0.003 0.000 1.072 16 G HN 1.054 nan 8.290 nan 0.000 0.577 17 K N -1.468 118.930 120.400 -0.004 0.000 2.587 17 K HA 0.661 4.981 4.320 -0.000 0.000 0.276 17 K C -1.400 175.198 176.600 -0.003 0.000 0.956 17 K CA -0.979 55.306 56.287 -0.003 0.000 0.857 17 K CB 2.292 34.789 32.500 -0.005 0.000 1.431 17 K HN 0.616 nan 8.250 nan 0.000 0.420 18 R N 2.229 122.728 120.500 -0.002 0.000 2.584 18 R HA 0.455 4.795 4.340 -0.000 0.000 0.276 18 R C -1.493 174.807 176.300 -0.001 0.000 1.046 18 R CA -0.733 55.366 56.100 -0.002 0.000 0.906 18 R CB 1.356 31.656 30.300 -0.001 0.000 1.215 18 R HN 0.573 nan 8.270 nan 0.000 0.449 19 L N 1.959 123.182 121.223 -0.000 0.000 2.256 19 L HA 0.685 5.024 4.340 -0.000 0.000 0.261 19 L C 1.208 178.080 176.870 0.003 0.000 1.022 19 L CA 0.252 55.093 54.840 0.002 0.000 0.828 19 L CB 1.286 43.345 42.059 0.001 0.000 1.374 19 L HN 0.992 nan 8.230 nan 0.000 0.436 20 G N 0.988 109.791 108.800 0.005 0.000 2.213 20 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.236 20 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.236 20 G C 0.254 175.157 174.900 0.005 0.000 0.991 20 G CA 0.226 45.330 45.100 0.005 0.000 0.629 20 G HN 0.579 nan 8.290 nan 0.000 0.517 21 R N -2.071 118.432 120.500 0.005 0.000 2.716 21 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 21 R C 0.935 177.237 176.300 0.005 0.000 1.028 21 R CA 0.432 56.534 56.100 0.004 0.000 0.883 21 R CB 0.942 31.244 30.300 0.003 0.000 1.250 21 R HN 1.606 nan 8.270 nan 0.000 0.465 22 G N 0.884 109.687 108.800 0.004 0.000 2.148 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 22 G C 0.695 175.598 174.900 0.006 0.000 0.981 22 G CA 0.474 45.577 45.100 0.004 0.000 0.670 22 G HN 0.636 nan 8.290 nan 0.000 0.528 23 I N -0.728 119.846 120.570 0.007 0.000 2.830 23 I HA 0.192 4.362 4.170 -0.000 0.000 0.263 23 I C 1.836 177.958 176.117 0.009 0.000 1.230 23 I CA 1.742 63.047 61.300 0.009 0.000 1.480 23 I CB -1.511 36.495 38.000 0.011 0.000 1.095 23 I HN 0.221 nan 8.210 nan 0.000 0.455 24 G N 0.505 109.309 108.800 0.007 0.000 3.026 24 G HA2 -0.003 3.956 3.960 -0.000 0.000 0.208 24 G HA3 -0.003 3.956 3.960 -0.000 0.000 0.208 24 G C 1.359 176.263 174.900 0.006 0.000 1.169 24 G CA 0.396 45.500 45.100 0.007 0.000 0.788 24 G HN 0.441 nan 8.290 nan 0.000 0.533 25 S N -0.029 115.675 115.700 0.006 0.000 2.382 25 S HA 0.139 4.609 4.470 -0.000 0.000 0.228 25 S C 2.040 176.644 174.600 0.007 0.000 1.027 25 S CA 1.530 59.733 58.200 0.006 0.000 0.991 25 S CB -0.036 63.167 63.200 0.006 0.000 0.823 25 S HN 1.049 nan 8.310 nan 0.000 0.469 26 G N -0.542 108.263 108.800 0.009 0.000 2.370 26 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.174 26 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.174 26 G C 0.453 175.362 174.900 0.014 0.000 1.002 26 G CA -0.169 44.937 45.100 0.010 0.000 0.730 26 G HN 0.394 nan 8.290 nan 0.000 0.497 27 L N 1.034 122.267 121.223 0.016 0.000 2.808 27 L HA 0.551 4.891 4.340 -0.000 0.000 0.246 27 L C 1.501 178.386 176.870 0.024 0.000 1.153 27 L CA 0.594 55.447 54.840 0.021 0.000 0.956 27 L CB 0.542 42.611 42.059 0.018 0.000 1.270 27 L HN 0.882 nan 8.230 nan 0.000 0.528 28 G N 1.385 110.197 108.800 0.020 0.000 2.828 28 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.463 28 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.463 28 G C -0.324 174.588 174.900 0.020 0.000 1.394 28 G CA -0.258 44.855 45.100 0.022 0.000 0.862 28 G HN 0.339 nan 8.290 nan 0.000 0.540 29 K N -1.312 119.100 120.400 0.020 0.000 2.107 29 K HA 0.708 5.027 4.320 -0.000 0.000 0.251 29 K C 0.725 177.340 176.600 0.025 0.000 1.012 29 K CA 0.097 56.395 56.287 0.018 0.000 0.920 29 K CB 0.439 32.949 32.500 0.016 0.000 1.033 29 K HN 1.503 nan 8.250 nan 0.000 0.478 30 T N -1.439 113.124 114.554 0.016 0.000 4.252 30 T HA -0.143 4.207 4.350 -0.000 0.000 0.331 30 T C 0.143 174.848 174.700 0.007 0.000 0.771 30 T CA 0.869 62.978 62.100 0.014 0.000 1.939 30 T CB -1.809 67.082 68.868 0.038 0.000 1.907 30 T HN 0.959 nan 8.240 nan 0.000 0.892 31 G N -0.845 107.956 108.800 0.002 0.000 2.422 31 G HA2 0.594 4.554 3.960 -0.000 0.000 0.317 31 G HA3 0.594 4.554 3.960 -0.000 0.000 0.317 31 G C 0.901 175.792 174.900 -0.015 0.000 1.210 31 G CA 0.108 45.213 45.100 0.008 0.000 0.930 31 G HN 1.325 nan 8.290 nan 0.000 0.468 32 G N 2.583 111.365 108.800 -0.028 0.000 2.195 32 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 32 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 32 G C 1.323 176.181 174.900 -0.071 0.000 0.984 32 G CA 0.659 45.737 45.100 -0.038 0.000 0.633 32 G HN 1.083 nan 8.290 nan 0.000 0.525 33 R N 0.694 121.133 120.500 -0.102 0.000 2.300 33 R HA 0.501 4.841 4.340 -0.000 0.000 0.199 33 R C 1.768 177.925 176.300 -0.239 0.000 0.920 33 R CA 0.972 56.998 56.100 -0.123 0.000 1.046 33 R CB -0.124 30.123 30.300 -0.089 0.000 0.984 33 R HN 1.700 nan 8.270 nan 0.000 0.493 34 G N 1.441 109.997 108.800 -0.408 0.000 2.556 34 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.283 34 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.283 34 G C -0.734 173.457 174.900 -1.181 0.000 1.177 34 G CA 0.439 44.888 45.100 -1.085 0.000 0.978 34 G HN 0.766 nan 8.290 nan 0.000 0.554 35 H N -1.212 117.863 119.070 0.010 0.000 3.003 35 H HA 0.674 5.230 4.556 -0.000 0.000 0.327 35 H C 0.403 175.739 175.328 0.013 0.000 1.353 35 H CA -0.451 55.604 56.048 0.010 0.000 1.142 35 H CB 0.499 30.266 29.762 0.009 0.000 1.864 35 H HN 0.932 nan 8.280 nan 0.000 0.529 36 K N 0.085 120.557 120.400 0.121 0.000 2.403 36 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 36 K C 0.942 177.577 176.600 0.058 0.000 1.500 36 K CA 1.732 58.067 56.287 0.081 0.000 0.779 36 K CB -1.118 31.429 32.500 0.078 0.000 0.682 36 K HN 1.433 nan 8.250 nan 0.000 0.958 37 G N -0.091 108.740 108.800 0.053 0.000 2.749 37 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.242 37 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.242 37 G C 0.442 175.373 174.900 0.050 0.000 1.364 37 G CA 1.029 46.158 45.100 0.048 0.000 0.888 37 G HN 0.757 nan 8.290 nan 0.000 0.566 38 Q N -0.268 119.570 119.800 0.063 0.000 2.234 38 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 38 Q C 2.570 178.615 176.000 0.074 0.000 0.980 38 Q CA 2.230 58.087 55.803 0.089 0.000 0.869 38 Q CB -0.227 28.596 28.738 0.142 0.000 0.912 38 Q HN 0.673 nan 8.270 nan 0.000 0.436 39 K N -0.520 119.911 120.400 0.053 0.000 2.160 39 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 39 K C 0.481 177.090 176.600 0.015 0.000 1.047 39 K CA 0.882 57.184 56.287 0.026 0.000 0.930 39 K CB 0.050 32.555 32.500 0.008 0.000 0.720 39 K HN -0.004 nan 8.250 nan 0.000 0.450 40 S N -1.326 114.389 115.700 0.024 0.000 2.667 40 S HA 0.529 4.999 4.470 -0.000 0.000 0.292 40 S C -0.009 174.607 174.600 0.026 0.000 1.126 40 S CA -1.000 57.212 58.200 0.019 0.000 0.881 40 S CB 2.701 65.914 63.200 0.021 0.000 1.132 40 S HN 0.309 nan 8.310 nan 0.000 0.492 41 R N -0.214 120.299 120.500 0.021 0.000 2.099 41 R HA -0.133 4.207 4.340 -0.000 0.000 0.061 41 R C -0.251 176.061 176.300 0.020 0.000 0.933 41 R CA 1.137 57.251 56.100 0.022 0.000 1.798 41 R CB -1.728 28.587 30.300 0.025 0.000 0.419 41 R HN 0.638 nan 8.270 nan 0.000 0.707 42 S N 0.143 115.859 115.700 0.027 0.000 2.554 42 S HA 0.472 4.942 4.470 -0.000 0.000 0.278 42 S C 0.881 175.498 174.600 0.028 0.000 1.242 42 S CA 0.368 58.584 58.200 0.027 0.000 1.051 42 S CB 1.625 64.845 63.200 0.032 0.000 0.986 42 S HN 0.931 nan 8.310 nan 0.000 0.502 43 G N 1.138 109.950 108.800 0.020 0.000 2.179 43 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.260 43 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.260 43 G C 1.000 175.901 174.900 0.002 0.000 0.977 43 G CA 0.337 45.443 45.100 0.010 0.000 0.641 43 G HN 1.978 nan 8.290 nan 0.000 0.533 44 G N -1.503 107.300 108.800 0.006 0.000 2.184 44 G HA2 0.412 4.372 3.960 -0.000 0.000 0.264 44 G HA3 0.412 4.372 3.960 -0.000 0.000 0.264 44 G C 1.511 176.412 174.900 0.002 0.000 0.975 44 G CA 0.811 45.912 45.100 0.002 0.000 0.642 44 G HN 2.996 nan 8.290 nan 0.000 0.536 45 G N -2.481 106.323 108.800 0.007 0.000 2.381 45 G HA2 0.450 4.410 3.960 -0.000 0.000 0.672 45 G HA3 0.450 4.410 3.960 -0.000 0.000 0.672 45 G C 0.353 175.255 174.900 0.002 0.000 1.324 45 G CA 0.376 45.480 45.100 0.007 0.000 0.975 45 G HN 1.954 nan 8.290 nan 0.000 0.593 46 V N -1.672 118.243 119.914 0.002 0.000 3.393 46 V HA 0.516 4.636 4.120 -0.000 0.000 0.296 46 V C 0.820 176.876 176.094 -0.063 0.000 1.204 46 V CA 0.737 63.022 62.300 -0.024 0.000 1.323 46 V CB 0.215 32.022 31.823 -0.027 0.000 1.017 46 V HN 1.153 nan 8.190 nan 0.000 0.511 47 R N 0.532 120.955 120.500 -0.128 0.000 2.747 47 R HA 0.482 4.822 4.340 -0.000 0.000 0.272 47 R C -0.739 175.417 176.300 -0.241 0.000 1.032 47 R CA -1.219 54.796 56.100 -0.141 0.000 0.896 47 R CB 1.705 31.939 30.300 -0.110 0.000 1.253 47 R HN 0.764 nan 8.270 nan 0.000 0.461 48 R N -0.264 120.119 120.500 -0.195 0.000 2.734 48 R HA 0.248 4.588 4.340 -0.000 0.000 0.266 48 R C 0.689 176.819 176.300 -0.283 0.000 1.044 48 R CA 1.337 57.307 56.100 -0.216 0.000 1.128 48 R CB 0.301 30.524 30.300 -0.130 0.000 1.010 48 R HN 0.946 nan 8.270 nan 0.000 0.461 49 G N 0.955 109.576 108.800 -0.297 0.000 2.370 49 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.174 49 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.174 49 G C -0.500 174.297 174.900 -0.170 0.000 1.002 49 G CA -0.204 44.772 45.100 -0.206 0.000 0.730 49 G HN 0.569 nan 8.290 nan 0.000 0.497 50 F N -1.809 118.151 119.950 0.016 0.000 2.741 50 F HA 0.819 5.346 4.527 0.000 0.000 0.311 50 F C -0.129 175.683 175.800 0.021 0.000 1.149 50 F CA -1.410 56.604 58.000 0.023 0.000 0.930 50 F CB 0.601 39.613 39.000 0.020 0.000 1.312 50 F HN -0.180 nan 8.300 nan 0.000 0.450 51 E N 0.641 120.995 120.200 0.256 0.000 2.660 51 E HA 0.332 4.681 4.350 -0.000 0.000 0.216 51 E C 1.183 177.900 176.600 0.195 0.000 0.986 51 E CA 0.317 56.806 56.400 0.149 0.000 1.037 51 E CB 0.783 30.542 29.700 0.099 0.000 1.041 51 E HN 1.120 nan 8.360 nan 0.000 0.480 52 G N 1.556 110.542 108.800 0.311 0.000 2.675 52 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.312 52 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.312 52 G C 1.004 175.961 174.900 0.094 0.000 1.186 52 G CA 0.329 45.539 45.100 0.184 0.000 0.965 52 G HN 0.452 nan 8.290 nan 0.000 0.548 53 G N 0.697 109.539 108.800 0.071 0.000 3.126 53 G HA2 0.438 4.398 3.960 -0.000 0.000 0.224 53 G HA3 0.438 4.398 3.960 -0.000 0.000 0.224 53 G C 0.665 175.592 174.900 0.044 0.000 1.142 53 G CA 1.178 46.305 45.100 0.045 0.000 0.759 53 G HN 0.821 nan 8.290 nan 0.000 0.550 54 Q N 0.174 120.008 119.800 0.056 0.000 2.432 54 Q HA 0.390 4.730 4.340 -0.000 0.000 0.264 54 Q C -0.130 175.899 176.000 0.047 0.000 1.035 54 Q CA -0.283 55.551 55.803 0.051 0.000 0.908 54 Q CB 0.584 29.358 28.738 0.060 0.000 1.280 54 Q HN 0.185 nan 8.270 nan 0.000 0.455 55 M N 3.498 123.121 119.600 0.038 0.000 2.409 55 M HA 0.415 4.895 4.480 -0.000 0.000 0.329 55 M C -2.285 174.032 176.300 0.028 0.000 1.180 55 M CA -2.133 53.182 55.300 0.026 0.000 1.053 55 M CB 1.125 33.737 32.600 0.020 0.000 1.586 55 M HN 0.431 nan 8.290 nan 0.000 0.461 56 P HA 0.028 nan 4.420 nan 0.000 0.265 56 P C -0.459 176.844 177.300 0.005 0.000 1.187 56 P CA 0.462 63.540 63.100 -0.037 0.000 0.766 56 P CB 0.219 31.841 31.700 -0.129 0.000 0.820 57 L N 2.138 123.412 121.223 0.084 0.000 2.858 57 L HA 0.237 4.576 4.340 -0.000 0.000 0.251 57 L C 0.190 177.201 176.870 0.235 0.000 1.149 57 L CA 0.003 54.946 54.840 0.171 0.000 0.955 57 L CB -0.140 42.055 42.059 0.226 0.000 1.289 57 L HN 0.546 nan 8.230 nan 0.000 0.542 58 Y N -3.140 117.163 120.300 0.006 0.000 3.321 58 Y HA 0.449 4.999 4.550 -0.000 0.000 0.234 58 Y C 0.342 176.237 175.900 -0.008 0.000 0.930 58 Y CA -0.734 57.363 58.100 -0.006 0.000 1.217 58 Y CB -0.463 37.989 38.460 -0.013 0.000 1.278 58 Y HN -0.071 nan 8.280 nan 0.000 0.689 59 R N 2.106 122.357 120.500 -0.414 0.000 2.521 59 R HA 0.375 4.714 4.340 -0.000 0.000 0.436 59 R C 0.158 176.346 176.300 -0.187 0.000 0.917 59 R CA 0.307 56.185 56.100 -0.369 0.000 1.080 59 R CB 0.222 30.193 30.300 -0.549 0.000 1.530 59 R HN 0.573 nan 8.270 nan 0.000 0.596 60 R N -0.798 119.636 120.500 -0.110 0.000 2.504 60 R HA 0.284 4.624 4.340 -0.000 0.000 0.396 60 R C -0.749 175.545 176.300 -0.009 0.000 0.896 60 R CA -0.499 55.569 56.100 -0.053 0.000 1.152 60 R CB 0.538 30.812 30.300 -0.045 0.000 1.681 60 R HN -0.101 nan 8.270 nan 0.000 0.537 61 L N 1.949 123.172 121.223 0.001 0.000 2.342 61 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 61 L C -2.145 174.754 176.870 0.050 0.000 1.008 61 L CA -2.166 52.709 54.840 0.058 0.000 0.818 61 L CB 0.954 43.072 42.059 0.097 0.000 1.296 61 L HN -0.094 nan 8.230 nan 0.000 0.427 62 P HA 0.266 nan 4.420 nan 0.000 0.270 62 P C -0.869 176.404 177.300 -0.045 0.000 1.227 62 P CA -0.107 63.067 63.100 0.124 0.000 0.788 62 P CB 0.646 32.509 31.700 0.271 0.000 0.926 63 K N 0.251 120.519 120.400 -0.221 0.000 2.395 63 K HA 0.624 4.944 4.320 -0.000 0.000 0.247 63 K C -0.503 175.851 176.600 -0.410 0.000 0.973 63 K CA -0.402 55.464 56.287 -0.701 0.000 0.828 63 K CB 1.478 33.772 32.500 -0.345 0.000 1.272 63 K HN 0.450 nan 8.250 nan 0.000 0.439 64 F N -2.671 117.289 119.950 0.016 0.000 3.196 64 F HA 0.284 4.811 4.527 -0.000 0.000 0.379 64 F C 0.553 176.362 175.800 0.015 0.000 1.175 64 F CA -0.929 57.074 58.000 0.005 0.000 0.940 64 F CB -0.422 38.582 39.000 0.007 0.000 1.548 64 F HN 0.609 nan 8.300 nan 0.000 0.508 65 G N 0.919 109.832 108.800 0.189 0.000 2.666 65 G HA2 0.512 4.471 3.960 -0.000 0.000 0.207 65 G HA3 0.512 4.471 3.960 -0.000 0.000 0.207 65 G C -1.476 173.559 174.900 0.225 0.000 1.481 65 G CA -0.149 45.085 45.100 0.222 0.000 1.071 65 G HN 0.068 nan 8.290 nan 0.000 0.572 66 F N -0.739 119.240 119.950 0.049 0.000 2.680 66 F HA 0.365 4.891 4.527 -0.000 0.000 0.315 66 F C -0.002 175.812 175.800 0.023 0.000 1.099 66 F CA -1.135 56.883 58.000 0.031 0.000 1.033 66 F CB 0.911 39.931 39.000 0.032 0.000 1.285 66 F HN 0.497 nan 8.300 nan 0.000 0.457 67 T N 3.771 118.447 114.554 0.204 0.000 2.900 67 T HA 0.233 4.582 4.350 -0.000 0.000 0.307 67 T C 1.353 175.851 174.700 -0.337 0.000 1.065 67 T CA 0.324 62.388 62.100 -0.060 0.000 1.105 67 T CB 1.007 69.869 68.868 -0.010 0.000 0.979 67 T HN 0.609 nan 8.240 nan 0.000 0.544 68 S N 2.126 117.704 115.700 -0.203 0.000 2.452 68 S HA -0.283 4.187 4.470 -0.000 0.000 0.253 68 S C 2.034 176.465 174.600 -0.281 0.000 1.061 68 S CA 1.673 59.753 58.200 -0.200 0.000 1.273 68 S CB -0.450 62.686 63.200 -0.106 0.000 1.191 68 S HN 0.827 nan 8.310 nan 0.000 0.430 69 R N 0.236 120.611 120.500 -0.209 0.000 1.804 69 R HA -0.252 4.088 4.340 -0.000 0.000 0.082 69 R C 1.298 177.530 176.300 -0.114 0.000 0.945 69 R CA 2.644 58.647 56.100 -0.161 0.000 1.841 69 R CB -1.757 28.423 30.300 -0.199 0.000 0.352 69 R HN 0.560 nan 8.270 nan 0.000 0.703 70 K N 0.326 120.648 120.400 -0.131 0.000 2.365 70 K HA 0.227 4.547 4.320 -0.000 0.000 0.197 70 K C 1.905 178.460 176.600 -0.076 0.000 1.042 70 K CA 0.806 57.038 56.287 -0.091 0.000 0.987 70 K CB 0.125 32.569 32.500 -0.093 0.000 0.779 70 K HN 0.462 nan 8.250 nan 0.000 0.484 71 A N 1.561 124.327 122.820 -0.091 0.000 2.016 71 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 71 A C 2.315 179.879 177.584 -0.033 0.000 1.162 71 A CA 1.195 53.196 52.037 -0.061 0.000 0.662 71 A CB -0.350 18.607 19.000 -0.070 0.000 0.812 71 A HN 0.265 nan 8.150 nan 0.000 0.450 72 A N -0.324 122.473 122.820 -0.038 0.000 2.076 72 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 72 A C 1.634 179.225 177.584 0.012 0.000 1.160 72 A CA 1.534 53.561 52.037 -0.016 0.000 0.653 72 A CB -0.312 18.674 19.000 -0.023 0.000 0.801 72 A HN 0.416 nan 8.150 nan 0.000 0.455 73 I N -1.068 119.521 120.570 0.032 0.000 4.181 73 I HA 0.048 4.218 4.170 -0.000 0.000 0.331 73 I C 0.033 176.228 176.117 0.129 0.000 1.312 73 I CA 0.643 61.998 61.300 0.092 0.000 1.146 73 I CB -0.772 37.312 38.000 0.140 0.000 1.074 73 I HN -0.005 nan 8.210 nan 0.000 0.402 74 T N 3.575 118.170 114.554 0.069 0.000 2.794 74 T HA 0.592 4.942 4.350 -0.000 0.000 0.304 74 T C 0.555 175.292 174.700 0.062 0.000 0.973 74 T CA -0.164 61.977 62.100 0.069 0.000 0.972 74 T CB 1.141 70.012 68.868 0.005 0.000 0.952 74 T HN 0.237 nan 8.240 nan 0.000 0.509 75 A N 3.601 126.474 122.820 0.088 0.000 2.239 75 A HA 0.689 5.009 4.320 -0.000 0.000 0.303 75 A C -0.003 177.609 177.584 0.046 0.000 1.114 75 A CA -0.833 51.236 52.037 0.054 0.000 0.871 75 A CB 0.688 19.714 19.000 0.045 0.000 1.201 75 A HN 0.758 nan 8.150 nan 0.000 0.506 76 E N 0.420 120.639 120.200 0.030 0.000 2.373 76 E HA 0.420 4.770 4.350 -0.000 0.000 0.251 76 E C -1.190 175.421 176.600 0.019 0.000 0.923 76 E CA -0.028 56.386 56.400 0.025 0.000 0.798 76 E CB 1.301 31.012 29.700 0.017 0.000 1.303 76 E HN 0.617 nan 8.360 nan 0.000 0.412 77 I N -1.051 119.531 120.570 0.020 0.000 2.530 77 I HA 0.574 4.743 4.170 -0.000 0.000 0.297 77 I C -0.092 176.032 176.117 0.012 0.000 1.011 77 I CA -1.227 60.081 61.300 0.013 0.000 1.107 77 I CB 1.608 39.614 38.000 0.010 0.000 1.285 77 I HN 0.158 nan 8.210 nan 0.000 0.436 78 R N 4.339 124.844 120.500 0.008 0.000 2.531 78 R HA 0.378 4.718 4.340 -0.000 0.000 0.273 78 R C 0.586 176.890 176.300 0.006 0.000 1.070 78 R CA -0.675 55.429 56.100 0.007 0.000 1.112 78 R CB 1.264 31.566 30.300 0.004 0.000 1.049 78 R HN 0.729 nan 8.270 nan 0.000 0.508 79 L N 0.883 122.109 121.223 0.006 0.000 2.395 79 L HA -0.082 4.258 4.340 -0.000 0.000 0.218 79 L C 1.957 178.828 176.870 0.003 0.000 1.130 79 L CA 0.712 55.555 54.840 0.005 0.000 0.826 79 L CB -0.224 41.838 42.059 0.005 0.000 0.941 79 L HN 0.663 nan 8.230 nan 0.000 0.451 80 S N -0.268 115.433 115.700 0.002 0.000 2.368 80 S HA -0.137 4.332 4.470 -0.000 0.000 0.225 80 S C 1.116 175.716 174.600 -0.000 0.000 1.030 80 S CA 1.114 59.315 58.200 0.001 0.000 0.999 80 S CB -0.112 63.089 63.200 0.001 0.000 0.844 80 S HN 0.469 nan 8.310 nan 0.000 0.459 81 D N 0.376 120.776 120.400 -0.000 0.000 2.306 81 D HA 0.216 4.856 4.640 -0.000 0.000 0.282 81 D C 1.560 177.859 176.300 -0.003 0.000 1.195 81 D CA 0.163 54.162 54.000 -0.002 0.000 0.955 81 D CB -0.657 40.142 40.800 -0.002 0.000 0.921 81 D HN 0.104 nan 8.370 nan 0.000 0.269 82 L N 0.348 121.568 121.223 -0.004 0.000 4.318 82 L HA -0.437 3.903 4.340 -0.000 0.000 0.053 82 L C 1.755 178.621 176.870 -0.006 0.000 3.708 82 L CA 3.128 57.965 54.840 -0.005 0.000 1.241 82 L CB -1.807 40.252 42.059 -0.000 0.000 3.179 82 L HN 0.363 nan 8.230 nan 0.000 0.854 83 A N -0.861 121.957 122.820 -0.004 0.000 2.076 83 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 83 A C 1.684 179.265 177.584 -0.005 0.000 1.160 83 A CA 1.933 53.968 52.037 -0.004 0.000 0.653 83 A CB -0.579 18.420 19.000 -0.002 0.000 0.801 83 A HN 0.591 nan 8.150 nan 0.000 0.455 84 K N -0.333 120.064 120.400 -0.005 0.000 2.442 84 K HA -0.006 4.313 4.320 -0.000 0.000 0.198 84 K C 1.335 177.931 176.600 -0.007 0.000 1.044 84 K CA 0.645 56.929 56.287 -0.006 0.000 0.948 84 K CB -0.868 31.630 32.500 -0.005 0.000 0.762 84 K HN 0.332 nan 8.250 nan 0.000 0.472 85 V N 1.566 121.474 119.914 -0.009 0.000 3.592 85 V HA -0.110 4.010 4.120 -0.000 0.000 0.272 85 V C 0.242 176.329 176.094 -0.011 0.000 1.228 85 V CA 0.418 62.711 62.300 -0.012 0.000 1.173 85 V CB -0.615 31.199 31.823 -0.016 0.000 0.873 85 V HN 0.322 nan 8.190 nan 0.000 0.476 86 E N 0.417 120.612 120.200 -0.009 0.000 3.600 86 E HA -0.259 4.091 4.350 -0.000 0.000 0.319 86 E C 0.885 177.480 176.600 -0.008 0.000 1.543 86 E CA 1.611 58.006 56.400 -0.007 0.000 2.100 86 E CB -1.537 28.160 29.700 -0.006 0.000 1.919 86 E HN 1.303 nan 8.360 nan 0.000 0.446 87 G N -1.372 107.424 108.800 -0.007 0.000 2.828 87 G HA2 0.024 3.984 3.960 -0.000 0.000 0.463 87 G HA3 0.024 3.984 3.960 -0.000 0.000 0.463 87 G C 0.629 175.526 174.900 -0.006 0.000 1.394 87 G CA 0.589 45.685 45.100 -0.007 0.000 0.862 87 G HN 1.081 nan 8.290 nan 0.000 0.540 88 G N -1.358 107.438 108.800 -0.006 0.000 2.880 88 G HA2 0.491 4.451 3.960 -0.000 0.000 0.209 88 G HA3 0.491 4.451 3.960 -0.000 0.000 0.209 88 G C 0.549 175.446 174.900 -0.005 0.000 1.157 88 G CA 1.599 46.696 45.100 -0.004 0.000 0.779 88 G HN 1.583 nan 8.290 nan 0.000 0.539 89 V N -0.287 119.623 119.914 -0.007 0.000 3.102 89 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 89 V C -0.683 175.404 176.094 -0.012 0.000 1.135 89 V CA -0.770 61.525 62.300 -0.009 0.000 1.022 89 V CB 2.575 34.392 31.823 -0.010 0.000 1.056 89 V HN -0.159 nan 8.190 nan 0.000 0.436 90 V N 3.795 123.700 119.914 -0.014 0.000 2.356 90 V HA 0.194 4.314 4.120 -0.000 0.000 0.258 90 V C 0.063 176.141 176.094 -0.027 0.000 1.065 90 V CA -0.198 62.091 62.300 -0.019 0.000 0.935 90 V CB 0.635 32.446 31.823 -0.020 0.000 1.061 90 V HN 0.922 nan 8.190 nan 0.000 0.484 91 D N 4.485 124.870 120.400 -0.025 0.000 2.417 91 D HA 0.095 4.735 4.640 -0.000 0.000 0.250 91 D C 0.433 176.711 176.300 -0.038 0.000 1.166 91 D CA 0.157 54.140 54.000 -0.028 0.000 0.881 91 D CB 0.798 41.584 40.800 -0.022 0.000 1.164 91 D HN 0.466 nan 8.370 nan 0.000 0.467 92 L N 4.536 125.731 121.223 -0.046 0.000 3.035 92 L HA 0.352 4.692 4.340 -0.000 0.000 0.232 92 L C -0.108 176.731 176.870 -0.052 0.000 1.341 92 L CA -0.327 54.476 54.840 -0.062 0.000 1.177 92 L CB -0.738 41.272 42.059 -0.081 0.000 1.555 92 L HN 0.315 nan 8.230 nan 0.000 0.473 93 N N -0.768 117.908 118.700 -0.040 0.000 2.710 93 N HA 0.141 4.881 4.740 -0.000 0.000 0.257 93 N C 0.220 175.714 175.510 -0.028 0.000 1.327 93 N CA 0.156 53.186 53.050 -0.033 0.000 0.861 93 N CB 1.851 40.322 38.487 -0.027 0.000 1.532 93 N HN 0.099 nan 8.380 nan 0.000 0.499 94 T N -1.826 112.714 114.554 -0.023 0.000 4.040 94 T HA -0.210 4.139 4.350 -0.000 0.000 0.341 94 T C 0.287 174.974 174.700 -0.021 0.000 0.758 94 T CA 1.794 63.882 62.100 -0.019 0.000 1.893 94 T CB -1.768 67.091 68.868 -0.016 0.000 1.886 94 T HN 0.580 nan 8.240 nan 0.000 0.833 95 L N -1.932 119.276 121.223 -0.026 0.000 1.654 95 L HA 0.281 4.621 4.340 -0.000 0.000 0.132 95 L C 2.432 179.282 176.870 -0.034 0.000 1.375 95 L CA -0.100 54.724 54.840 -0.028 0.000 1.120 95 L CB -0.401 41.638 42.059 -0.033 0.000 2.321 95 L HN -0.018 nan 8.230 nan 0.000 0.472 96 K N 1.221 121.594 120.400 -0.044 0.000 1.991 96 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 96 K C 1.876 178.456 176.600 -0.033 0.000 1.049 96 K CA 1.880 58.139 56.287 -0.046 0.000 0.932 96 K CB -0.270 32.196 32.500 -0.057 0.000 0.717 96 K HN 0.342 nan 8.250 nan 0.000 0.441 97 A N 1.103 123.906 122.820 -0.029 0.000 2.067 97 A HA -0.017 4.302 4.320 -0.000 0.000 0.219 97 A C 2.011 179.584 177.584 -0.019 0.000 1.158 97 A CA 1.569 53.592 52.037 -0.022 0.000 0.661 97 A CB -0.314 18.674 19.000 -0.020 0.000 0.801 97 A HN 0.354 nan 8.150 nan 0.000 0.452 98 A N -0.585 122.223 122.820 -0.019 0.000 2.370 98 A HA 0.350 4.670 4.320 -0.000 0.000 0.238 98 A C 0.472 178.047 177.584 -0.015 0.000 1.289 98 A CA 0.222 52.249 52.037 -0.015 0.000 0.885 98 A CB -0.983 18.009 19.000 -0.014 0.000 0.961 98 A HN 0.669 nan 8.150 nan 0.000 0.499 99 N N -1.948 116.742 118.700 -0.017 0.000 2.746 99 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 99 N C 0.117 175.618 175.510 -0.014 0.000 1.055 99 N CA 0.760 53.800 53.050 -0.016 0.000 0.699 99 N CB -0.970 37.510 38.487 -0.012 0.000 0.919 99 N HN 0.500 nan 8.380 nan 0.000 0.548 100 I N -1.123 119.436 120.570 -0.017 0.000 4.922 100 I HA 0.308 4.478 4.170 -0.000 0.000 0.331 100 I C 0.956 177.063 176.117 -0.016 0.000 1.260 100 I CA 0.184 61.476 61.300 -0.013 0.000 1.366 100 I CB 0.563 38.556 38.000 -0.011 0.000 1.386 100 I HN 0.262 nan 8.210 nan 0.000 0.483 101 I N 0.394 120.946 120.570 -0.029 0.000 3.265 101 I HA 0.410 4.580 4.170 -0.000 0.000 0.282 101 I C 0.851 176.944 176.117 -0.041 0.000 1.207 101 I CA 0.624 61.898 61.300 -0.043 0.000 1.449 101 I CB -0.141 37.811 38.000 -0.080 0.000 1.121 101 I HN 0.252 nan 8.210 nan 0.000 0.442 102 G N 1.786 110.565 108.800 -0.035 0.000 2.719 102 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.686 102 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.686 102 G C 0.394 175.272 174.900 -0.037 0.000 1.201 102 G CA -0.164 44.920 45.100 -0.028 0.000 0.768 102 G HN 0.369 nan 8.290 nan 0.000 0.629 103 I N -1.964 118.589 120.570 -0.029 0.000 2.252 103 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 103 I C 2.087 178.186 176.117 -0.030 0.000 1.102 103 I CA 1.681 62.964 61.300 -0.030 0.000 1.385 103 I CB -0.363 37.624 38.000 -0.022 0.000 1.064 103 I HN 0.460 nan 8.210 nan 0.000 0.414 104 Q N 1.303 121.091 119.800 -0.021 0.000 2.339 104 Q HA 0.381 4.721 4.340 -0.000 0.000 0.205 104 Q C 0.961 176.955 176.000 -0.010 0.000 0.925 104 Q CA 0.471 56.266 55.803 -0.013 0.000 0.898 104 Q CB 0.724 29.458 28.738 -0.006 0.000 1.013 104 Q HN 0.524 nan 8.270 nan 0.000 0.504 105 I N 2.043 122.605 120.570 -0.014 0.000 2.440 105 I HA 0.036 4.206 4.170 -0.000 0.000 0.294 105 I C 0.897 176.984 176.117 -0.051 0.000 0.995 105 I CA -0.068 61.232 61.300 -0.001 0.000 1.306 105 I CB 1.067 39.075 38.000 0.012 0.000 1.407 105 I HN -0.059 nan 8.210 nan 0.000 0.501 106 E N 4.815 124.976 120.200 -0.064 0.000 2.562 106 E HA 0.246 4.596 4.350 -0.000 0.000 0.214 106 E C -0.685 175.477 176.600 -0.730 0.000 0.979 106 E CA 0.178 56.398 56.400 -0.300 0.000 1.002 106 E CB 0.735 30.312 29.700 -0.205 0.000 1.048 106 E HN 0.337 nan 8.360 nan 0.000 0.488 107 F N 0.339 120.284 119.950 -0.009 0.000 2.620 107 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 107 F C -0.355 175.439 175.800 -0.008 0.000 1.069 107 F CA -1.063 56.931 58.000 -0.009 0.000 0.953 107 F CB 1.952 40.946 39.000 -0.010 0.000 1.322 107 F HN -0.196 nan 8.300 nan 0.000 0.479 108 A N 1.595 124.565 122.820 0.250 0.000 2.599 108 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 108 A C -1.832 175.837 177.584 0.142 0.000 1.055 108 A CA -0.946 51.176 52.037 0.141 0.000 0.683 108 A CB 1.822 20.857 19.000 0.059 0.000 1.278 108 A HN 0.454 nan 8.150 nan 0.000 0.412 109 K N 0.881 121.331 120.400 0.084 0.000 2.156 109 K HA 0.468 4.788 4.320 -0.000 0.000 0.254 109 K C 1.003 177.629 176.600 0.043 0.000 0.950 109 K CA -0.048 56.274 56.287 0.059 0.000 0.849 109 K CB 1.786 34.307 32.500 0.036 0.000 1.100 109 K HN 1.096 nan 8.250 nan 0.000 0.434 110 V N 1.705 121.640 119.914 0.035 0.000 3.608 110 V HA 0.048 4.168 4.120 -0.000 0.000 0.269 110 V C 1.423 177.528 176.094 0.019 0.000 1.245 110 V CA 0.329 62.645 62.300 0.026 0.000 1.138 110 V CB -1.498 30.340 31.823 0.025 0.000 0.841 110 V HN 0.953 nan 8.190 nan 0.000 0.451 111 I N -1.643 118.938 120.570 0.018 0.000 4.908 111 I HA -0.313 3.856 4.170 -0.000 0.000 0.041 111 I C -0.502 175.622 176.117 0.011 0.000 0.650 111 I CA 1.365 62.673 61.300 0.013 0.000 0.362 111 I CB -1.069 36.938 38.000 0.013 0.000 0.410 111 I HN 0.412 nan 8.210 nan 0.000 0.168 112 L N 0.746 121.974 121.223 0.009 0.000 2.482 112 L HA 0.764 5.103 4.340 -0.000 0.000 0.263 112 L C -0.016 176.857 176.870 0.006 0.000 0.957 112 L CA 0.518 55.362 54.840 0.007 0.000 0.836 112 L CB 1.739 43.802 42.059 0.006 0.000 1.324 112 L HN 1.032 nan 8.230 nan 0.000 0.406 113 A N 2.849 125.672 122.820 0.005 0.000 2.577 113 A HA 0.614 4.934 4.320 -0.000 0.000 0.195 113 A C 0.691 178.278 177.584 0.004 0.000 1.407 113 A CA 0.495 52.535 52.037 0.004 0.000 1.056 113 A CB -0.898 18.105 19.000 0.005 0.000 1.165 113 A HN 1.983 nan 8.150 nan 0.000 0.472 114 G N 0.002 108.805 108.800 0.004 0.000 2.894 114 G HA2 0.191 4.151 3.960 -0.000 0.000 0.247 114 G HA3 0.191 4.151 3.960 -0.000 0.000 0.247 114 G C -0.004 174.897 174.900 0.003 0.000 1.442 114 G CA 0.701 45.803 45.100 0.003 0.000 0.897 114 G HN 1.620 nan 8.290 nan 0.000 0.550 115 E N -3.542 116.660 120.200 0.002 0.000 2.262 115 E HA -0.041 4.309 4.350 -0.000 0.000 0.255 115 E C -0.000 176.601 176.600 0.001 0.000 1.132 115 E CA 0.997 57.398 56.400 0.001 0.000 0.743 115 E CB -1.694 28.007 29.700 0.001 0.000 1.254 115 E HN 1.876 nan 8.360 nan 0.000 0.409 116 V N 0.081 119.997 119.914 0.002 0.000 2.439 116 V HA 0.666 4.786 4.120 -0.000 0.000 0.282 116 V C 0.654 176.749 176.094 0.001 0.000 1.039 116 V CA 1.131 63.433 62.300 0.002 0.000 0.913 116 V CB 1.659 33.484 31.823 0.003 0.000 0.983 116 V HN 0.516 nan 8.190 nan 0.000 0.460 117 T N 2.999 117.553 114.554 0.001 0.000 3.123 117 T HA 0.149 4.498 4.350 -0.000 0.000 0.259 117 T C 0.360 175.060 174.700 -0.000 0.000 0.871 117 T CA 0.272 62.372 62.100 0.000 0.000 0.857 117 T CB 0.356 69.224 68.868 -0.000 0.000 1.267 117 T HN 0.632 nan 8.240 nan 0.000 0.556 118 T N 4.119 118.673 114.554 -0.000 0.000 2.786 118 T HA 0.443 4.793 4.350 -0.000 0.000 0.283 118 T C -2.946 171.754 174.700 -0.001 0.000 0.992 118 T CA -1.489 60.610 62.100 -0.001 0.000 0.954 118 T CB 1.682 70.548 68.868 -0.002 0.000 0.934 118 T HN -0.159 nan 8.240 nan 0.000 0.440 119 P HA 0.083 nan 4.420 nan 0.000 0.251 119 P C -0.539 176.760 177.300 -0.001 0.000 1.154 119 P CA 0.223 63.323 63.100 -0.000 0.000 0.805 119 P CB -0.110 31.590 31.700 -0.000 0.000 0.759 120 V N 0.984 120.897 119.914 -0.001 0.000 3.159 120 V HA 0.742 4.861 4.120 -0.000 0.000 0.308 120 V C -0.436 175.658 176.094 -0.001 0.000 1.190 120 V CA -0.732 61.567 62.300 -0.002 0.000 1.037 120 V CB 2.397 34.217 31.823 -0.004 0.000 1.060 120 V HN 0.179 nan 8.190 nan 0.000 0.437 121 T N 2.197 116.750 114.554 -0.001 0.000 2.864 121 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 121 T C -0.296 174.404 174.700 0.001 0.000 1.011 121 T CA -0.344 61.757 62.100 0.001 0.000 0.975 121 T CB 1.053 69.921 68.868 0.000 0.000 0.962 121 T HN 1.280 nan 8.240 nan 0.000 0.448 122 V N 3.097 123.014 119.914 0.005 0.000 2.655 122 V HA 0.680 4.800 4.120 -0.000 0.000 0.300 122 V C 0.070 176.168 176.094 0.007 0.000 1.044 122 V CA -0.617 61.686 62.300 0.006 0.000 1.095 122 V CB -0.058 31.774 31.823 0.014 0.000 0.952 122 V HN 0.965 nan 8.190 nan 0.000 0.485 123 R N 2.658 123.156 120.500 -0.003 0.000 2.668 123 R HA 0.757 5.096 4.340 -0.000 0.000 0.272 123 R C 0.415 176.691 176.300 -0.041 0.000 1.019 123 R CA -0.496 55.597 56.100 -0.011 0.000 0.894 123 R CB 1.533 31.821 30.300 -0.020 0.000 1.228 123 R HN 1.720 nan 8.270 nan 0.000 0.460 124 G N 0.877 109.640 108.800 -0.062 0.000 2.141 124 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 124 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 124 G C -0.394 174.323 174.900 -0.305 0.000 0.982 124 G CA 0.435 45.397 45.100 -0.229 0.000 0.662 124 G HN 0.403 nan 8.290 nan 0.000 0.527 125 L N -1.588 119.671 121.223 0.059 0.000 2.403 125 L HA 0.740 5.080 4.340 -0.000 0.000 0.253 125 L C 0.806 177.884 176.870 0.345 0.000 1.045 125 L CA -1.554 53.409 54.840 0.205 0.000 0.845 125 L CB 1.580 43.687 42.059 0.080 0.000 1.447 125 L HN 0.129 nan 8.230 nan 0.000 0.411 126 R N -0.407 120.264 120.500 0.285 0.000 2.748 126 R HA 0.835 5.175 4.340 -0.000 0.000 0.220 126 R C -1.212 175.140 176.300 0.086 0.000 1.404 126 R CA -0.846 55.337 56.100 0.137 0.000 1.039 126 R CB 1.267 31.614 30.300 0.079 0.000 1.904 126 R HN 0.285 nan 8.270 nan 0.000 0.529 127 V N -0.388 119.554 119.914 0.047 0.000 3.225 127 V HA 0.471 4.591 4.120 -0.000 0.000 0.293 127 V C -1.518 174.588 176.094 0.021 0.000 1.405 127 V CA -0.340 61.980 62.300 0.034 0.000 1.038 127 V CB 2.485 34.326 31.823 0.029 0.000 1.123 127 V HN 1.025 nan 8.190 nan 0.000 0.447 128 T N 0.694 115.258 114.554 0.018 0.000 2.901 128 T HA 0.472 4.822 4.350 -0.000 0.000 0.293 128 T C 0.511 175.217 174.700 0.010 0.000 1.084 128 T CA -0.144 61.963 62.100 0.012 0.000 1.008 128 T CB 1.857 70.732 68.868 0.012 0.000 1.170 128 T HN 0.986 nan 8.240 nan 0.000 0.509 129 K N 0.024 120.428 120.400 0.007 0.000 2.432 129 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 129 K C 1.768 178.372 176.600 0.006 0.000 1.038 129 K CA 0.894 57.185 56.287 0.006 0.000 0.986 129 K CB -0.515 31.988 32.500 0.005 0.000 0.782 129 K HN 0.691 nan 8.250 nan 0.000 0.485 130 G N 0.919 109.723 108.800 0.007 0.000 2.848 130 G HA2 0.213 4.172 3.960 -0.000 0.000 0.208 130 G HA3 0.213 4.172 3.960 -0.000 0.000 0.208 130 G C 0.124 175.028 174.900 0.007 0.000 1.152 130 G CA 0.248 45.352 45.100 0.006 0.000 0.789 130 G HN 0.457 nan 8.290 nan 0.000 0.531 131 A N 0.616 123.441 122.820 0.008 0.000 2.538 131 A HA 0.625 4.944 4.320 -0.000 0.000 0.293 131 A C 0.216 177.806 177.584 0.010 0.000 1.065 131 A CA -0.681 51.361 52.037 0.009 0.000 0.936 131 A CB 0.393 19.398 19.000 0.009 0.000 1.481 131 A HN 0.424 nan 8.150 nan 0.000 0.394 132 R N 0.877 121.382 120.500 0.009 0.000 2.452 132 R HA 0.562 4.902 4.340 -0.000 0.000 0.345 132 R C 0.334 176.639 176.300 0.008 0.000 0.798 132 R CA 0.444 56.550 56.100 0.010 0.000 1.050 132 R CB 0.121 30.427 30.300 0.010 0.000 1.726 132 R HN 1.315 nan 8.270 nan 0.000 0.510 133 A N 0.034 122.858 122.820 0.007 0.000 2.654 133 A HA 0.584 4.903 4.320 -0.000 0.000 0.203 133 A C 1.032 178.619 177.584 0.005 0.000 1.306 133 A CA 0.407 52.447 52.037 0.006 0.000 1.041 133 A CB 0.606 19.609 19.000 0.005 0.000 1.217 133 A HN 0.251 nan 8.150 nan 0.000 0.510 134 A N -0.280 122.543 122.820 0.005 0.000 2.456 134 A HA 0.440 4.760 4.320 -0.000 0.000 0.237 134 A C 1.526 179.113 177.584 0.005 0.000 1.217 134 A CA 0.689 52.729 52.037 0.005 0.000 0.962 134 A CB -0.376 18.626 19.000 0.005 0.000 1.079 134 A HN 0.876 nan 8.150 nan 0.000 0.536 135 I N -0.171 120.402 120.570 0.005 0.000 2.333 135 I HA -0.144 4.026 4.170 -0.000 0.000 0.246 135 I C 1.721 177.840 176.117 0.004 0.000 1.106 135 I CA 1.910 63.213 61.300 0.005 0.000 1.411 135 I CB -0.024 37.980 38.000 0.007 0.000 1.082 135 I HN 0.287 nan 8.210 nan 0.000 0.420 136 E N 2.119 122.322 120.200 0.004 0.000 2.110 136 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 136 E C 1.787 178.388 176.600 0.003 0.000 0.988 136 E CA 1.270 57.672 56.400 0.003 0.000 0.804 136 E CB -0.413 29.290 29.700 0.003 0.000 0.745 136 E HN 0.603 nan 8.360 nan 0.000 0.458 137 A N 0.050 122.872 122.820 0.003 0.000 2.324 137 A HA 0.490 4.810 4.320 -0.000 0.000 0.240 137 A C 1.059 178.644 177.584 0.002 0.000 1.347 137 A CA 0.712 52.750 52.037 0.002 0.000 1.036 137 A CB -0.471 18.530 19.000 0.003 0.000 0.917 137 A HN 0.204 nan 8.150 nan 0.000 0.519 138 A N -1.522 121.299 122.820 0.002 0.000 2.405 138 A HA 0.503 4.823 4.320 -0.000 0.000 0.224 138 A C 0.810 178.395 177.584 0.001 0.000 1.245 138 A CA 0.649 52.687 52.037 0.002 0.000 1.203 138 A CB -0.681 18.320 19.000 0.002 0.000 1.108 138 A HN 2.130 nan 8.150 nan 0.000 0.451 139 G N -0.976 107.825 108.800 0.001 0.000 3.436 139 G HA2 0.585 4.544 3.960 -0.000 0.000 0.685 139 G HA3 0.585 4.544 3.960 -0.000 0.000 0.685 139 G C 0.433 175.334 174.900 0.001 0.000 1.039 139 G CA 0.267 45.368 45.100 0.001 0.000 0.879 139 G HN 2.485 nan 8.290 nan 0.000 0.478 140 G N 1.284 110.085 108.800 0.002 0.000 2.313 140 G HA2 0.740 4.700 3.960 -0.000 0.000 0.296 140 G HA3 0.740 4.700 3.960 -0.000 0.000 0.296 140 G C -1.577 173.325 174.900 0.003 0.000 1.356 140 G CA -0.423 44.679 45.100 0.002 0.000 0.833 140 G HN 0.902 nan 8.290 nan 0.000 0.552 141 K N -0.511 119.891 120.400 0.004 0.000 2.525 141 K HA 0.606 4.926 4.320 -0.000 0.000 0.254 141 K C -1.547 175.057 176.600 0.007 0.000 0.934 141 K CA -0.668 55.621 56.287 0.005 0.000 0.802 141 K CB 2.866 35.368 32.500 0.004 0.000 1.295 141 K HN 0.582 nan 8.250 nan 0.000 0.433 142 I N 1.593 122.168 120.570 0.008 0.000 2.562 142 I HA 0.256 4.426 4.170 -0.000 0.000 0.301 142 I C 0.419 176.542 176.117 0.011 0.000 1.003 142 I CA 0.020 61.326 61.300 0.010 0.000 1.127 142 I CB 1.047 39.054 38.000 0.010 0.000 1.304 142 I HN 0.828 nan 8.210 nan 0.000 0.446 143 E N 3.190 123.399 120.200 0.014 0.000 2.436 143 E HA 0.181 4.531 4.350 -0.000 0.000 0.167 143 E C -0.394 176.218 176.600 0.020 0.000 0.898 143 E CA -0.390 56.019 56.400 0.014 0.000 1.354 143 E CB -0.204 29.503 29.700 0.012 0.000 1.442 143 E HN 0.558 nan 8.360 nan 0.000 0.671 144 E N 0.000 120.215 120.200 0.025 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.420 56.400 0.034 0.000 0.976 144 E CB 0.000 29.729 29.700 0.048 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440