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 2f0c_1_A DATA FIRST_RESID 17 DATA SEQUENCE TINDDLEAIN SELTSGGNVV HKTGDETIAG KKTFTGNVEV NGSLTLPTKS DATA SEQUENCE WSGELGGGII LSLRKKGTTV EYSIGGEISS SILANSNLVN RSVPNEFCPR DATA SEQUENCE NRCSLVGHMV GGWNAFHIDI PSSGVCQWFG PTASSGTPRG TGTYPID 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.701 174.700 0.002 0.000 1.109 17 T CA 0.000 62.101 62.100 0.002 0.000 1.349 17 T CB 0.000 68.869 68.868 0.002 0.000 0.612 18 I N 1.818 122.389 120.570 0.002 0.000 2.208 18 I HA -0.085 4.099 4.170 0.022 0.000 0.245 18 I C 1.922 178.041 176.117 0.003 0.000 1.097 18 I CA 1.807 63.108 61.300 0.002 0.000 1.363 18 I CB -0.716 37.286 38.000 0.002 0.000 1.051 18 I HN 0.727 nan 8.210 nan 0.000 0.413 19 N N 1.155 119.857 118.700 0.003 0.000 2.094 19 N HA -0.205 4.548 4.740 0.022 0.000 0.191 19 N C 1.548 177.060 175.510 0.003 0.000 1.023 19 N CA 1.813 54.865 53.050 0.003 0.000 0.857 19 N CB -0.593 37.895 38.487 0.003 0.000 1.013 19 N HN 0.454 nan 8.380 nan 0.000 0.426 20 D N 0.778 121.180 120.400 0.003 0.000 2.144 20 D HA -0.094 4.559 4.640 0.022 0.000 0.200 20 D C 1.237 177.539 176.300 0.004 0.000 0.978 20 D CA 0.788 54.790 54.000 0.003 0.000 0.833 20 D CB -0.238 40.564 40.800 0.003 0.000 0.961 20 D HN 0.336 nan 8.370 nan 0.000 0.470 21 D N 0.377 120.779 120.400 0.004 0.000 2.097 21 D HA -0.078 4.575 4.640 0.022 0.000 0.197 21 D C 2.419 178.722 176.300 0.006 0.000 0.984 21 D CA 0.436 54.439 54.000 0.005 0.000 0.826 21 D CB -0.101 40.702 40.800 0.004 0.000 0.973 21 D HN 0.239 nan 8.370 nan 0.000 0.460 22 L N 0.953 122.180 121.223 0.006 0.000 2.046 22 L HA -0.165 4.188 4.340 0.022 0.000 0.208 22 L C 2.600 179.475 176.870 0.008 0.000 1.077 22 L CA 1.081 55.925 54.840 0.007 0.000 0.747 22 L CB -0.412 41.651 42.059 0.006 0.000 0.896 22 L HN 0.021 nan 8.230 nan 0.000 0.432 23 E N 0.407 120.611 120.200 0.007 0.000 2.085 23 E HA -0.267 4.096 4.350 0.022 0.000 0.194 23 E C 2.197 178.803 176.600 0.009 0.000 0.994 23 E CA 1.357 57.761 56.400 0.007 0.000 0.801 23 E CB -0.012 29.692 29.700 0.005 0.000 0.743 23 E HN 0.468 nan 8.360 nan 0.000 0.453 24 A N 0.619 123.444 122.820 0.009 0.000 1.930 24 A HA -0.098 4.235 4.320 0.022 0.000 0.217 24 A C 2.125 179.718 177.584 0.015 0.000 1.175 24 A CA 0.969 53.012 52.037 0.011 0.000 0.627 24 A CB -0.441 18.565 19.000 0.009 0.000 0.815 24 A HN 0.320 nan 8.150 nan 0.000 0.443 25 I N 0.095 120.674 120.570 0.015 0.000 2.252 25 I HA -0.244 3.939 4.170 0.022 0.000 0.245 25 I C 2.030 178.162 176.117 0.026 0.000 1.102 25 I CA 1.039 62.350 61.300 0.019 0.000 1.385 25 I CB -0.401 37.607 38.000 0.014 0.000 1.064 25 I HN 0.270 nan 8.210 nan 0.000 0.414 26 N N 0.285 118.998 118.700 0.021 0.000 2.137 26 N HA -0.211 4.543 4.740 0.022 0.000 0.190 26 N C 1.988 177.515 175.510 0.029 0.000 1.017 26 N CA 1.624 54.688 53.050 0.024 0.000 0.859 26 N CB -0.481 38.015 38.487 0.016 0.000 1.002 26 N HN 0.239 nan 8.380 nan 0.000 0.428 27 S N 0.780 116.493 115.700 0.022 0.000 2.356 27 S HA -0.105 4.378 4.470 0.022 0.000 0.223 27 S C 1.624 176.247 174.600 0.037 0.000 1.032 27 S CA 1.081 59.291 58.200 0.017 0.000 1.005 27 S CB -0.086 63.121 63.200 0.011 0.000 0.867 27 S HN 0.340 nan 8.310 nan 0.000 0.449 28 E N 0.421 120.656 120.200 0.058 0.000 2.153 28 E HA -0.079 4.284 4.350 0.022 0.000 0.194 28 E C 1.977 178.702 176.600 0.208 0.000 0.988 28 E CA 1.086 57.550 56.400 0.106 0.000 0.811 28 E CB -0.232 29.510 29.700 0.071 0.000 0.746 28 E HN 0.505 nan 8.360 nan 0.000 0.466 29 L N 0.481 121.791 121.223 0.145 0.000 2.376 29 L HA -0.087 4.267 4.340 0.022 0.000 0.219 29 L C 2.124 179.143 176.870 0.248 0.000 1.133 29 L CA 0.788 55.730 54.840 0.169 0.000 0.816 29 L CB -0.095 42.013 42.059 0.081 0.000 0.933 29 L HN 0.135 nan 8.230 nan 0.000 0.449 30 T N -1.803 112.824 114.554 0.122 0.000 2.953 30 T HA 0.084 4.447 4.350 0.022 0.000 0.247 30 T C 0.699 175.180 174.700 -0.366 0.000 1.029 30 T CA 0.789 62.877 62.100 -0.021 0.000 1.144 30 T CB 0.274 69.124 68.868 -0.031 0.000 0.870 30 T HN 0.441 nan 8.240 nan 0.000 0.446 31 S N -1.019 114.425 115.700 -0.425 0.000 2.611 31 S HA 0.623 5.107 4.470 0.022 0.000 0.268 31 S C 0.139 174.602 174.600 -0.230 0.000 1.156 31 S CA -0.206 57.590 58.200 -0.674 0.000 0.817 31 S CB 1.306 64.311 63.200 -0.325 0.000 1.122 31 S HN 0.989 nan 8.310 nan 0.000 0.466 32 G N 0.548 109.288 108.800 -0.100 0.000 2.569 32 G HA2 0.306 4.280 3.960 0.022 0.000 0.259 32 G HA3 0.306 4.280 3.960 0.022 0.000 0.259 32 G C 1.153 176.143 174.900 0.150 0.000 1.263 32 G CA 0.851 45.978 45.100 0.045 0.000 0.928 32 G HN 2.809 nan 8.290 nan 0.000 0.572 33 G N -0.719 108.132 108.800 0.087 0.000 2.575 33 G HA2 -0.058 3.915 3.960 0.022 0.000 0.267 33 G HA3 -0.058 3.915 3.960 0.022 0.000 0.267 33 G C 0.536 175.476 174.900 0.066 0.000 1.264 33 G CA 1.087 46.233 45.100 0.075 0.000 0.935 33 G HN 2.184 nan 8.290 nan 0.000 0.568 34 N N -0.144 118.581 118.700 0.041 0.000 2.275 34 N HA 0.372 5.125 4.740 0.022 0.000 0.236 34 N C 0.294 175.798 175.510 -0.011 0.000 1.154 34 N CA 0.791 53.852 53.050 0.018 0.000 0.866 34 N CB 0.376 38.866 38.487 0.004 0.000 1.093 34 N HN 1.236 nan 8.380 nan 0.000 0.515 35 V N -1.602 118.295 119.914 -0.029 0.000 2.581 35 V HA 0.636 4.769 4.120 0.022 0.000 0.303 35 V C 0.239 176.185 176.094 -0.246 0.000 1.041 35 V CA -0.959 61.241 62.300 -0.167 0.000 0.907 35 V CB 1.528 33.190 31.823 -0.268 0.000 0.994 35 V HN -0.216 nan 8.190 nan 0.000 0.442 36 V N 4.669 124.460 119.914 -0.205 0.000 2.498 36 V HA 0.407 4.540 4.120 0.022 0.000 0.279 36 V C -0.019 175.924 176.094 -0.252 0.000 1.048 36 V CA -0.000 62.230 62.300 -0.116 0.000 0.967 36 V CB 0.447 32.254 31.823 -0.026 0.000 0.988 36 V HN 1.056 nan 8.190 nan 0.000 0.473 37 H N 2.396 121.478 119.070 0.020 0.000 2.595 37 H HA 0.436 5.005 4.556 0.022 0.000 0.346 37 H C 0.533 175.873 175.328 0.021 0.000 1.181 37 H CA -0.850 55.208 56.048 0.018 0.000 1.242 37 H CB 1.229 30.999 29.762 0.013 0.000 1.652 37 H HN 0.438 nan 8.280 nan 0.000 0.548 38 K N 0.360 120.846 120.400 0.142 0.000 2.525 38 K HA 0.043 4.377 4.320 0.022 0.000 0.192 38 K C -0.040 176.605 176.600 0.074 0.000 1.029 38 K CA 0.602 56.940 56.287 0.084 0.000 1.029 38 K CB 0.146 32.683 32.500 0.061 0.000 0.814 38 K HN 0.699 nan 8.250 nan 0.000 0.503 39 T N -3.277 111.332 114.554 0.091 0.000 2.841 39 T HA 0.653 5.016 4.350 0.022 0.000 0.296 39 T C -0.008 174.719 174.700 0.045 0.000 1.166 39 T CA -0.418 61.712 62.100 0.050 0.000 1.007 39 T CB 2.252 71.135 68.868 0.026 0.000 1.253 39 T HN 0.184 nan 8.240 nan 0.000 0.511 40 G N 0.971 109.783 108.800 0.019 0.000 2.719 40 G HA2 0.110 4.083 3.960 0.022 0.000 0.686 40 G HA3 0.110 4.083 3.960 0.022 0.000 0.686 40 G C -1.371 173.542 174.900 0.022 0.000 1.201 40 G CA -0.818 44.285 45.100 0.006 0.000 0.768 40 G HN 0.939 nan 8.290 nan 0.000 0.629 41 D N 1.823 122.231 120.400 0.013 0.000 2.317 41 D HA 0.487 5.141 4.640 0.022 0.000 0.252 41 D C 0.680 176.997 176.300 0.027 0.000 1.174 41 D CA 0.630 54.642 54.000 0.019 0.000 0.866 41 D CB 1.127 41.934 40.800 0.012 0.000 1.127 41 D HN 0.543 nan 8.370 nan 0.000 0.467 42 E N 0.567 120.790 120.200 0.039 0.000 2.340 42 E HA 0.403 4.766 4.350 0.022 0.000 0.273 42 E C -0.850 175.776 176.600 0.043 0.000 0.891 42 E CA -0.850 55.579 56.400 0.050 0.000 0.757 42 E CB 2.057 31.805 29.700 0.079 0.000 1.231 42 E HN 0.144 nan 8.360 nan 0.000 0.439 43 T N 2.173 116.750 114.554 0.040 0.000 2.794 43 T HA 0.554 4.917 4.350 0.022 0.000 0.280 43 T C -0.221 174.501 174.700 0.036 0.000 0.987 43 T CA -0.424 61.696 62.100 0.034 0.000 0.993 43 T CB 0.375 69.259 68.868 0.026 0.000 0.939 43 T HN 0.259 nan 8.240 nan 0.000 0.449 44 I N 2.534 123.126 120.570 0.035 0.000 2.468 44 I HA 0.593 4.776 4.170 0.022 0.000 0.285 44 I C 0.157 176.290 176.117 0.026 0.000 1.039 44 I CA -0.970 60.349 61.300 0.033 0.000 1.074 44 I CB 1.562 39.589 38.000 0.045 0.000 1.228 44 I HN 0.668 nan 8.210 nan 0.000 0.436 45 A N 4.478 127.307 122.820 0.016 0.000 2.256 45 A HA 0.987 5.320 4.320 0.022 0.000 0.318 45 A C 0.304 177.889 177.584 0.001 0.000 1.103 45 A CA -0.032 52.011 52.037 0.010 0.000 0.860 45 A CB 1.078 20.083 19.000 0.007 0.000 1.182 45 A HN 1.155 nan 8.150 nan 0.000 0.501 46 G N -0.317 108.482 108.800 -0.002 0.000 2.663 46 G HA2 0.013 3.986 3.960 0.022 0.000 0.686 46 G HA3 0.013 3.986 3.960 0.022 0.000 0.686 46 G C -0.428 174.465 174.900 -0.011 0.000 1.246 46 G CA -0.143 44.950 45.100 -0.011 0.000 0.795 46 G HN 0.983 nan 8.290 nan 0.000 0.627 47 K N 0.946 121.335 120.400 -0.018 0.000 2.316 47 K HA 0.371 4.704 4.320 0.022 0.000 0.289 47 K C -0.150 176.421 176.600 -0.047 0.000 1.070 47 K CA -0.450 55.827 56.287 -0.017 0.000 0.928 47 K CB 0.216 32.707 32.500 -0.015 0.000 1.039 47 K HN 0.285 nan 8.250 nan 0.000 0.480 48 K N 3.454 123.827 120.400 -0.045 0.000 2.293 48 K HA 0.203 4.536 4.320 0.022 0.000 0.267 48 K C -0.849 175.660 176.600 -0.151 0.000 1.010 48 K CA -0.543 55.650 56.287 -0.158 0.000 0.875 48 K CB 1.799 34.196 32.500 -0.173 0.000 1.106 48 K HN 0.480 nan 8.250 nan 0.000 0.450 49 T N 3.848 118.272 114.554 -0.217 0.000 2.770 49 T HA 0.410 4.773 4.350 0.022 0.000 0.297 49 T C -0.273 174.303 174.700 -0.208 0.000 0.997 49 T CA -0.432 61.603 62.100 -0.108 0.000 0.949 49 T CB -0.112 68.721 68.868 -0.058 0.000 0.941 49 T HN 0.171 nan 8.240 nan 0.000 0.457 50 F N 2.638 122.585 119.950 -0.004 0.000 2.404 50 F HA 0.269 4.809 4.527 0.022 0.000 0.358 50 F C 2.001 177.799 175.800 -0.003 0.000 1.120 50 F CA -0.846 57.152 58.000 -0.004 0.000 1.144 50 F CB 1.135 40.133 39.000 -0.003 0.000 1.133 50 F HN 0.594 nan 8.300 nan 0.000 0.495 51 T N -0.857 113.772 114.554 0.125 0.000 3.081 51 T HA 0.280 4.643 4.350 0.022 0.000 0.255 51 T C 1.002 175.749 174.700 0.079 0.000 1.113 51 T CA 0.363 62.509 62.100 0.076 0.000 1.082 51 T CB -0.162 68.726 68.868 0.032 0.000 0.939 51 T HN 0.597 nan 8.240 nan 0.000 0.506 52 G N 1.076 109.940 108.800 0.107 0.000 2.857 52 G HA2 0.542 4.515 3.960 0.022 0.000 0.217 52 G HA3 0.542 4.515 3.960 0.022 0.000 0.217 52 G C -0.823 174.116 174.900 0.064 0.000 1.357 52 G CA -0.969 44.176 45.100 0.075 0.000 1.033 52 G HN 0.247 nan 8.290 nan 0.000 0.571 53 N N -0.607 118.113 118.700 0.033 0.000 2.518 53 N HA 0.455 5.208 4.740 0.022 0.000 0.283 53 N C -0.664 174.826 175.510 -0.033 0.000 1.119 53 N CA -0.198 52.852 53.050 0.000 0.000 0.983 53 N CB 1.935 40.420 38.487 -0.004 0.000 1.139 53 N HN 0.123 nan 8.380 nan 0.000 0.465 54 V N 1.107 120.968 119.914 -0.088 0.000 2.495 54 V HA 0.361 4.494 4.120 0.022 0.000 0.298 54 V C 0.019 176.038 176.094 -0.125 0.000 1.031 54 V CA -0.737 61.457 62.300 -0.176 0.000 0.871 54 V CB 1.763 33.368 31.823 -0.363 0.000 0.988 54 V HN 0.631 nan 8.190 nan 0.000 0.432 55 E N 3.196 123.331 120.200 -0.108 0.000 2.222 55 E HA 0.714 5.077 4.350 0.022 0.000 0.267 55 E C -1.833 174.719 176.600 -0.080 0.000 0.884 55 E CA -0.519 55.836 56.400 -0.076 0.000 0.764 55 E CB 2.252 31.923 29.700 -0.048 0.000 1.169 55 E HN 0.449 nan 8.360 nan 0.000 0.413 56 V N 4.944 124.818 119.914 -0.067 0.000 2.444 56 V HA 0.225 4.358 4.120 0.022 0.000 0.294 56 V C 0.133 176.204 176.094 -0.037 0.000 1.022 56 V CA -0.784 61.482 62.300 -0.057 0.000 0.850 56 V CB 1.514 33.300 31.823 -0.061 0.000 0.992 56 V HN 0.719 nan 8.190 nan 0.000 0.426 57 N N 2.910 121.593 118.700 -0.029 0.000 2.405 57 N HA 0.093 4.846 4.740 0.022 0.000 0.175 57 N C 1.016 176.516 175.510 -0.016 0.000 1.051 57 N CA 0.801 53.839 53.050 -0.020 0.000 0.899 57 N CB 0.570 39.048 38.487 -0.015 0.000 1.000 57 N HN 0.761 nan 8.380 nan 0.000 0.451 58 G N 0.179 108.969 108.800 -0.017 0.000 2.630 58 G HA2 0.328 4.301 3.960 0.022 0.000 0.223 58 G HA3 0.328 4.301 3.960 0.022 0.000 0.223 58 G C -0.214 174.678 174.900 -0.014 0.000 1.434 58 G CA -0.240 44.853 45.100 -0.013 0.000 1.057 58 G HN 0.229 nan 8.290 nan 0.000 0.570 59 S N -1.166 114.528 115.700 -0.011 0.000 2.601 59 S HA 0.520 5.003 4.470 0.022 0.000 0.271 59 S C -0.581 174.011 174.600 -0.014 0.000 1.305 59 S CA -0.538 57.655 58.200 -0.011 0.000 1.022 59 S CB 1.595 64.791 63.200 -0.006 0.000 0.940 59 S HN 0.693 nan 8.310 nan 0.000 0.525 60 L N 2.184 123.397 121.223 -0.015 0.000 2.298 60 L HA 0.562 4.915 4.340 0.022 0.000 0.284 60 L C -0.594 176.270 176.870 -0.010 0.000 1.013 60 L CA 0.069 54.898 54.840 -0.018 0.000 0.824 60 L CB 1.478 43.521 42.059 -0.026 0.000 1.221 60 L HN 0.871 nan 8.230 nan 0.000 0.418 61 T N 6.429 120.980 114.554 -0.006 0.000 2.771 61 T HA 0.633 4.997 4.350 0.022 0.000 0.281 61 T C -0.187 174.514 174.700 0.001 0.000 0.982 61 T CA -0.308 61.792 62.100 -0.000 0.000 0.978 61 T CB 0.769 69.639 68.868 0.003 0.000 0.930 61 T HN 0.443 nan 8.240 nan 0.000 0.447 62 L N 3.460 124.683 121.223 0.001 0.000 2.286 62 L HA 0.587 4.941 4.340 0.022 0.000 0.265 62 L C -2.207 174.664 176.870 0.002 0.000 1.012 62 L CA -2.861 51.979 54.840 0.000 0.000 0.818 62 L CB 1.069 43.126 42.059 -0.004 0.000 1.337 62 L HN 0.349 nan 8.230 nan 0.000 0.438 63 P HA 0.151 nan 4.420 nan 0.000 0.268 63 P C -1.027 176.271 177.300 -0.003 0.000 1.204 63 P CA 0.122 63.220 63.100 -0.004 0.000 0.768 63 P CB 0.569 32.261 31.700 -0.014 0.000 0.842 64 T N 2.700 117.261 114.554 0.011 0.000 2.900 64 T HA 0.581 4.944 4.350 0.022 0.000 0.295 64 T C -0.724 174.007 174.700 0.052 0.000 1.044 64 T CA -0.740 61.379 62.100 0.031 0.000 0.995 64 T CB 1.875 70.768 68.868 0.041 0.000 1.072 64 T HN 0.296 nan 8.240 nan 0.000 0.473 65 K N 1.029 121.488 120.400 0.097 0.000 2.527 65 K HA 0.684 5.017 4.320 0.022 0.000 0.260 65 K C -1.382 175.459 176.600 0.401 0.000 0.937 65 K CA -0.572 55.828 56.287 0.189 0.000 0.826 65 K CB 1.860 34.421 32.500 0.102 0.000 1.359 65 K HN 0.631 nan 8.250 nan 0.000 0.434 66 S N 1.290 117.226 115.700 0.394 0.000 2.566 66 S HA 0.658 5.142 4.470 0.022 0.000 0.298 66 S C -1.865 172.921 174.600 0.311 0.000 1.083 66 S CA -0.699 57.697 58.200 0.326 0.000 0.978 66 S CB 1.286 64.581 63.200 0.158 0.000 1.073 66 S HN 0.630 nan 8.310 nan 0.000 0.491 67 W N 1.142 122.330 121.300 -0.187 0.000 3.479 67 W HA 0.626 5.299 4.660 0.021 0.000 0.304 67 W C -1.251 175.135 176.519 -0.223 0.000 1.243 67 W CA -0.180 57.006 57.345 -0.265 0.000 1.202 67 W CB 1.384 30.491 29.460 -0.588 0.000 1.346 67 W HN 0.585 nan 8.180 nan 0.000 0.539 68 S N 3.201 118.266 115.700 -1.058 0.000 2.540 68 S HA 0.906 5.389 4.470 0.022 0.000 0.275 68 S C -0.773 172.848 174.600 -1.632 0.000 1.123 68 S CA 0.027 57.574 58.200 -1.090 0.000 0.907 68 S CB 1.259 64.169 63.200 -0.483 0.000 1.081 68 S HN 1.251 nan 8.310 nan 0.000 0.476 69 G N 1.671 109.626 108.800 -1.408 0.000 2.646 69 G HA2 0.449 4.422 3.960 0.022 0.000 0.291 69 G HA3 0.449 4.422 3.960 0.022 0.000 0.291 69 G C -1.833 172.891 174.900 -0.294 0.000 1.445 69 G CA -0.639 43.976 45.100 -0.808 0.000 0.814 69 G HN 0.694 nan 8.290 nan 0.000 0.495 70 E N 0.967 121.091 120.200 -0.126 0.000 2.129 70 E HA 0.246 4.609 4.350 0.022 0.000 0.283 70 E C 0.807 177.425 176.600 0.030 0.000 1.080 70 E CA -0.505 55.866 56.400 -0.048 0.000 0.867 70 E CB 0.642 30.309 29.700 -0.055 0.000 1.056 70 E HN 0.384 nan 8.360 nan 0.000 0.404 71 L N 3.658 124.912 121.223 0.053 0.000 2.056 71 L HA 0.125 4.478 4.340 0.022 0.000 0.207 71 L C 1.222 178.101 176.870 0.015 0.000 1.078 71 L CA 1.033 55.921 54.840 0.079 0.000 0.749 71 L CB -0.247 41.861 42.059 0.083 0.000 0.901 71 L HN 0.704 nan 8.230 nan 0.000 0.433 72 G N -3.246 105.533 108.800 -0.035 0.000 2.384 72 G HA2 0.370 4.343 3.960 0.022 0.000 0.300 72 G HA3 0.370 4.343 3.960 0.022 0.000 0.300 72 G C 0.204 175.019 174.900 -0.140 0.000 1.582 72 G CA -0.322 44.731 45.100 -0.078 0.000 0.875 72 G HN 0.216 nan 8.290 nan 0.000 0.628 73 G N -0.950 107.759 108.800 -0.152 0.000 2.168 73 G HA2 0.295 4.268 3.960 0.022 0.000 0.257 73 G HA3 0.295 4.268 3.960 0.022 0.000 0.257 73 G C 1.989 176.773 174.900 -0.193 0.000 0.997 73 G CA 1.474 46.451 45.100 -0.204 0.000 0.708 73 G HN 2.929 nan 8.290 nan 0.000 0.520 74 G N -1.359 107.357 108.800 -0.140 0.000 2.195 74 G HA2 -0.237 3.736 3.960 0.022 0.000 0.246 74 G HA3 -0.237 3.736 3.960 0.022 0.000 0.246 74 G C 0.417 175.251 174.900 -0.111 0.000 0.984 74 G CA 0.249 45.278 45.100 -0.118 0.000 0.633 74 G HN 1.302 nan 8.290 nan 0.000 0.525 75 I N 1.776 122.270 120.570 -0.127 0.000 2.416 75 I HA 0.378 4.561 4.170 0.022 0.000 0.288 75 I C 0.650 176.745 176.117 -0.037 0.000 1.051 75 I CA -0.183 61.064 61.300 -0.087 0.000 1.375 75 I CB 0.787 38.721 38.000 -0.110 0.000 1.407 75 I HN 0.016 nan 8.210 nan 0.000 0.516 76 I N 6.985 127.545 120.570 -0.016 0.000 2.412 76 I HA 0.320 4.503 4.170 0.022 0.000 0.296 76 I C -0.625 175.509 176.117 0.028 0.000 0.987 76 I CA -0.741 60.542 61.300 -0.028 0.000 1.180 76 I CB 1.963 39.928 38.000 -0.059 0.000 1.340 76 I HN 0.365 nan 8.210 nan 0.000 0.455 77 L N 5.589 126.827 121.223 0.026 0.000 2.333 77 L HA 0.499 4.852 4.340 0.022 0.000 0.280 77 L C -0.619 176.269 176.870 0.031 0.000 1.004 77 L CA 0.234 55.145 54.840 0.118 0.000 0.820 77 L CB 1.681 43.880 42.059 0.234 0.000 1.247 77 L HN 0.470 nan 8.230 nan 0.000 0.416 78 S N 5.914 121.658 115.700 0.073 0.000 2.449 78 S HA 0.755 5.238 4.470 0.022 0.000 0.310 78 S C -0.676 173.992 174.600 0.113 0.000 1.096 78 S CA -0.507 57.700 58.200 0.010 0.000 1.095 78 S CB 0.883 64.077 63.200 -0.009 0.000 1.007 78 S HN 0.502 nan 8.310 nan 0.000 0.474 79 L N 2.951 124.225 121.223 0.085 0.000 2.354 79 L HA 0.700 5.053 4.340 0.022 0.000 0.269 79 L C -0.121 176.819 176.870 0.115 0.000 1.005 79 L CA -0.817 54.092 54.840 0.115 0.000 0.819 79 L CB 2.022 44.087 42.059 0.010 0.000 1.311 79 L HN 0.488 nan 8.230 nan 0.000 0.423 80 R N 2.221 122.838 120.500 0.196 0.000 2.510 80 R HA 0.325 4.678 4.340 0.022 0.000 0.294 80 R C -1.284 175.162 176.300 0.243 0.000 1.056 80 R CA -0.732 55.515 56.100 0.245 0.000 0.918 80 R CB 1.926 32.306 30.300 0.133 0.000 1.187 80 R HN 0.573 nan 8.270 nan 0.000 0.437 81 K N 3.530 124.120 120.400 0.317 0.000 2.234 81 K HA 0.254 4.588 4.320 0.022 0.000 0.282 81 K C -0.995 175.631 176.600 0.043 0.000 1.039 81 K CA -0.291 56.059 56.287 0.106 0.000 0.928 81 K CB 0.896 33.359 32.500 -0.062 0.000 1.039 81 K HN 0.435 nan 8.250 nan 0.000 0.470 82 K N 3.145 123.550 120.400 0.008 0.000 2.535 82 K HA 0.274 4.607 4.320 0.022 0.000 0.253 82 K C 0.109 176.699 176.600 -0.017 0.000 0.953 82 K CA -0.324 55.963 56.287 0.000 0.000 0.863 82 K CB 1.689 34.191 32.500 0.004 0.000 1.111 82 K HN 0.940 nan 8.250 nan 0.000 0.431 83 G N 1.986 110.773 108.800 -0.021 0.000 2.629 83 G HA2 -0.418 3.555 3.960 0.022 0.000 0.313 83 G HA3 -0.418 3.555 3.960 0.022 0.000 0.313 83 G C 0.720 175.597 174.900 -0.038 0.000 1.217 83 G CA 0.935 46.020 45.100 -0.025 0.000 0.994 83 G HN 0.624 nan 8.290 nan 0.000 0.549 84 T N -2.034 112.503 114.554 -0.028 0.000 3.186 84 T HA 0.548 4.911 4.350 0.022 0.000 0.257 84 T C 0.483 175.163 174.700 -0.032 0.000 1.029 84 T CA 1.105 63.188 62.100 -0.029 0.000 0.916 84 T CB 0.374 69.235 68.868 -0.011 0.000 1.041 84 T HN 0.708 nan 8.240 nan 0.000 0.562 85 T N 1.982 116.510 114.554 -0.044 0.000 2.829 85 T HA 0.600 4.963 4.350 0.022 0.000 0.280 85 T C -0.525 174.107 174.700 -0.113 0.000 0.999 85 T CA -0.510 61.550 62.100 -0.068 0.000 0.983 85 T CB 1.978 70.824 68.868 -0.036 0.000 0.968 85 T HN 0.081 nan 8.240 nan 0.000 0.446 86 V N 3.513 123.268 119.914 -0.265 0.000 2.398 86 V HA 0.335 4.468 4.120 0.022 0.000 0.286 86 V C 0.218 176.199 176.094 -0.188 0.000 1.026 86 V CA -0.872 61.257 62.300 -0.285 0.000 0.868 86 V CB 1.395 32.833 31.823 -0.642 0.000 0.982 86 V HN 0.844 nan 8.190 nan 0.000 0.443 87 E N 4.130 124.314 120.200 -0.026 0.000 2.259 87 E HA 0.451 4.814 4.350 0.022 0.000 0.281 87 E C -1.219 175.449 176.600 0.113 0.000 1.027 87 E CA -0.297 56.103 56.400 -0.000 0.000 0.838 87 E CB 1.130 30.825 29.700 -0.008 0.000 1.066 87 E HN 0.730 nan 8.360 nan 0.000 0.401 88 Y N -0.385 119.973 120.300 0.096 0.000 2.524 88 Y HA 0.710 5.272 4.550 0.021 0.000 0.344 88 Y C -0.564 175.410 175.900 0.123 0.000 1.012 88 Y CA -1.189 57.004 58.100 0.154 0.000 1.068 88 Y CB 1.824 40.448 38.460 0.274 0.000 1.249 88 Y HN 0.310 nan 8.280 nan 0.000 0.468 89 S N 3.109 118.971 115.700 0.270 0.000 2.619 89 S HA 0.616 5.099 4.470 0.022 0.000 0.280 89 S C -1.318 173.446 174.600 0.273 0.000 1.150 89 S CA -0.657 57.659 58.200 0.193 0.000 0.978 89 S CB 0.491 63.738 63.200 0.079 0.000 1.041 89 S HN 0.697 nan 8.310 nan 0.000 0.485 90 I N 4.172 124.930 120.570 0.313 0.000 2.396 90 I HA 0.615 4.798 4.170 0.022 0.000 0.292 90 I C 1.022 177.254 176.117 0.192 0.000 0.999 90 I CA -0.126 61.343 61.300 0.283 0.000 1.310 90 I CB 1.475 39.713 38.000 0.396 0.000 1.404 90 I HN 0.752 nan 8.210 nan 0.000 0.496 91 G N 2.697 111.574 108.800 0.128 0.000 3.021 91 G HA2 0.741 4.714 3.960 0.022 0.000 0.290 91 G HA3 0.741 4.714 3.960 0.022 0.000 0.290 91 G C -0.330 174.591 174.900 0.035 0.000 1.291 91 G CA -0.319 44.825 45.100 0.074 0.000 0.834 91 G HN 1.017 nan 8.290 nan 0.000 0.564 92 G N -0.963 107.840 108.800 0.004 0.000 2.584 92 G HA2 0.248 4.221 3.960 0.022 0.000 0.229 92 G HA3 0.248 4.221 3.960 0.022 0.000 0.229 92 G C -0.317 174.564 174.900 -0.031 0.000 1.320 92 G CA 0.574 45.658 45.100 -0.026 0.000 0.891 92 G HN 1.266 nan 8.290 nan 0.000 0.573 93 E N -1.172 118.990 120.200 -0.062 0.000 2.354 93 E HA 0.409 4.772 4.350 0.022 0.000 0.283 93 E C -0.458 176.071 176.600 -0.119 0.000 0.938 93 E CA -0.907 55.449 56.400 -0.075 0.000 0.777 93 E CB 1.244 30.910 29.700 -0.057 0.000 1.222 93 E HN 0.650 nan 8.360 nan 0.000 0.423 94 I N 3.839 124.316 120.570 -0.155 0.000 2.578 94 I HA -0.026 4.157 4.170 0.022 0.000 0.286 94 I C 1.050 177.073 176.117 -0.156 0.000 1.126 94 I CA 0.568 61.741 61.300 -0.213 0.000 1.380 94 I CB 0.493 38.325 38.000 -0.280 0.000 1.408 94 I HN 0.493 nan 8.210 nan 0.000 0.532 95 S N 2.525 118.136 115.700 -0.149 0.000 2.603 95 S HA 0.254 4.737 4.470 0.022 0.000 0.232 95 S C 0.297 174.831 174.600 -0.110 0.000 1.016 95 S CA -0.260 57.873 58.200 -0.111 0.000 0.976 95 S CB 0.197 63.343 63.200 -0.092 0.000 0.921 95 S HN 0.665 nan 8.310 nan 0.000 0.516 96 S N 0.238 115.855 115.700 -0.138 0.000 2.656 96 S HA 0.659 5.142 4.470 0.022 0.000 0.273 96 S C -0.671 173.833 174.600 -0.160 0.000 1.168 96 S CA -0.648 57.476 58.200 -0.126 0.000 0.817 96 S CB 1.136 64.269 63.200 -0.112 0.000 1.146 96 S HN 0.129 nan 8.310 nan 0.000 0.475 97 S N 0.407 116.026 115.700 -0.135 0.000 2.465 97 S HA 0.392 4.875 4.470 0.022 0.000 0.280 97 S C -0.375 174.108 174.600 -0.196 0.000 1.232 97 S CA -0.622 57.490 58.200 -0.146 0.000 1.066 97 S CB -1.126 62.016 63.200 -0.097 0.000 0.929 97 S HN 0.492 nan 8.310 nan 0.000 0.494 98 I N 6.688 127.083 120.570 -0.293 0.000 2.307 98 I HA 0.267 4.450 4.170 0.022 0.000 0.289 98 I C 0.028 175.973 176.117 -0.286 0.000 1.021 98 I CA -0.533 60.523 61.300 -0.407 0.000 1.224 98 I CB 0.996 38.507 38.000 -0.816 0.000 1.376 98 I HN 0.442 nan 8.210 nan 0.000 0.470 99 L N 5.388 126.519 121.223 -0.153 0.000 2.436 99 L HA 0.384 4.737 4.340 0.022 0.000 0.265 99 L C 0.978 177.898 176.870 0.084 0.000 1.168 99 L CA -0.499 54.320 54.840 -0.034 0.000 0.815 99 L CB 0.633 42.676 42.059 -0.027 0.000 1.109 99 L HN 0.639 nan 8.230 nan 0.000 0.462 100 A N 2.636 125.535 122.820 0.131 0.000 2.565 100 A HA 0.031 4.364 4.320 0.022 0.000 0.237 100 A C 0.715 178.368 177.584 0.116 0.000 1.053 100 A CA -0.141 52.009 52.037 0.188 0.000 0.755 100 A CB -0.294 18.784 19.000 0.130 0.000 0.980 100 A HN 0.963 nan 8.150 nan 0.000 0.506 101 N N -0.208 118.528 118.700 0.061 0.000 2.740 101 N HA -0.166 4.587 4.740 0.022 0.000 0.248 101 N C -0.070 175.336 175.510 -0.172 0.000 1.062 101 N CA 1.325 54.311 53.050 -0.107 0.000 0.704 101 N CB -1.896 36.681 38.487 0.151 0.000 0.968 101 N HN 1.117 nan 8.380 nan 0.000 0.547 102 S N -0.960 114.652 115.700 -0.147 0.000 2.578 102 S HA 0.524 5.008 4.470 0.022 0.000 0.301 102 S C 0.046 174.561 174.600 -0.141 0.000 1.091 102 S CA -1.014 57.124 58.200 -0.103 0.000 1.032 102 S CB 2.084 65.252 63.200 -0.053 0.000 1.064 102 S HN 0.123 nan 8.310 nan 0.000 0.508 103 N N 1.373 120.015 118.700 -0.096 0.000 2.513 103 N HA 0.222 4.975 4.740 0.022 0.000 0.268 103 N C -0.803 174.669 175.510 -0.063 0.000 1.180 103 N CA -0.012 52.994 53.050 -0.074 0.000 0.948 103 N CB 0.375 38.836 38.487 -0.042 0.000 1.083 103 N HN 0.584 nan 8.380 nan 0.000 0.455 104 L N 2.038 123.233 121.223 -0.047 0.000 2.260 104 L HA 0.202 4.556 4.340 0.022 0.000 0.289 104 L C 1.207 178.065 176.870 -0.021 0.000 1.057 104 L CA -0.502 54.313 54.840 -0.042 0.000 0.811 104 L CB 0.847 42.894 42.059 -0.019 0.000 1.184 104 L HN 0.409 nan 8.230 nan 0.000 0.429 105 V N -0.886 119.012 119.914 -0.027 0.000 3.159 105 V HA 0.146 4.279 4.120 0.022 0.000 0.333 105 V C 1.150 177.242 176.094 -0.004 0.000 1.424 105 V CA -0.128 62.165 62.300 -0.013 0.000 1.125 105 V CB 0.070 31.881 31.823 -0.020 0.000 1.075 105 V HN 0.872 nan 8.190 nan 0.000 0.482 106 N N 1.887 120.586 118.700 -0.002 0.000 2.135 106 N HA 0.009 4.762 4.740 0.022 0.000 0.186 106 N C 0.512 176.049 175.510 0.044 0.000 1.027 106 N CA 0.798 53.854 53.050 0.010 0.000 0.849 106 N CB 0.322 38.807 38.487 -0.003 0.000 1.002 106 N HN 0.535 nan 8.380 nan 0.000 0.425 107 R N 0.255 120.801 120.500 0.077 0.000 2.626 107 R HA 0.322 4.676 4.340 0.022 0.000 0.274 107 R C -1.160 175.212 176.300 0.121 0.000 1.031 107 R CA -0.594 55.585 56.100 0.132 0.000 0.898 107 R CB 2.158 32.608 30.300 0.251 0.000 1.222 107 R HN -0.035 nan 8.270 nan 0.000 0.455 108 S N 0.847 116.585 115.700 0.063 0.000 2.632 108 S HA 0.273 4.756 4.470 0.022 0.000 0.271 108 S C 0.132 174.650 174.600 -0.137 0.000 1.260 108 S CA -0.742 57.453 58.200 -0.007 0.000 1.010 108 S CB 1.536 64.718 63.200 -0.030 0.000 0.965 108 S HN 0.255 nan 8.310 nan 0.000 0.534 109 V N 4.367 124.158 119.914 -0.206 0.000 2.529 109 V HA 0.144 4.277 4.120 0.022 0.000 0.292 109 V C -2.042 173.797 176.094 -0.425 0.000 1.028 109 V CA -1.344 60.661 62.300 -0.492 0.000 1.074 109 V CB 0.026 31.721 31.823 -0.213 0.000 0.958 109 V HN 0.675 nan 8.190 nan 0.000 0.481 110 P HA 0.119 nan 4.420 nan 0.000 0.267 110 P C 0.596 177.858 177.300 -0.064 0.000 1.200 110 P CA -0.148 62.778 63.100 -0.290 0.000 0.772 110 P CB 0.446 31.956 31.700 -0.315 0.000 0.855 111 N N 2.031 120.704 118.700 -0.046 0.000 2.091 111 N HA -0.216 4.538 4.740 0.022 0.000 0.193 111 N C 1.412 176.906 175.510 -0.027 0.000 1.021 111 N CA 1.495 54.531 53.050 -0.023 0.000 0.862 111 N CB -0.531 37.940 38.487 -0.026 0.000 1.018 111 N HN 0.646 nan 8.380 nan 0.000 0.429 112 E N -0.504 119.654 120.200 -0.070 0.000 2.333 112 E HA -0.142 4.221 4.350 0.022 0.000 0.198 112 E C 0.639 177.020 176.600 -0.364 0.000 1.007 112 E CA 0.857 57.120 56.400 -0.230 0.000 0.845 112 E CB -0.393 29.106 29.700 -0.336 0.000 0.766 112 E HN 0.409 nan 8.360 nan 0.000 0.507 113 F N 0.883 120.816 119.950 -0.029 0.000 2.678 113 F HA 0.232 4.772 4.527 0.022 0.000 0.305 113 F C 0.696 176.577 175.800 0.135 0.000 1.090 113 F CA -0.765 57.264 58.000 0.048 0.000 1.272 113 F CB 0.480 39.501 39.000 0.034 0.000 1.060 113 F HN -0.050 nan 8.300 nan 0.000 0.576 114 C N 3.918 123.330 119.300 0.187 0.000 2.527 114 C HA 0.308 4.781 4.460 0.022 0.000 0.396 114 C C -1.542 173.538 174.990 0.150 0.000 1.289 114 C CA -1.267 57.833 59.018 0.136 0.000 2.047 114 C CB 0.206 27.974 27.740 0.047 0.000 2.568 114 C HN 0.115 nan 8.230 nan 0.000 0.573 115 P HA 0.218 nan 4.420 nan 0.000 0.279 115 P C 0.358 177.701 177.300 0.072 0.000 1.252 115 P CA -0.379 62.812 63.100 0.151 0.000 0.811 115 P CB 0.774 32.553 31.700 0.131 0.000 1.035 116 R N 1.121 121.660 120.500 0.066 0.000 2.081 116 R HA -0.025 4.328 4.340 0.022 0.000 0.235 116 R C 0.295 176.613 176.300 0.029 0.000 1.131 116 R CA 1.211 57.334 56.100 0.039 0.000 0.960 116 R CB 0.030 30.352 30.300 0.036 0.000 0.856 116 R HN 0.541 nan 8.270 nan 0.000 0.436 117 N N 0.524 119.243 118.700 0.032 0.000 2.319 117 N HA 0.110 4.863 4.740 0.022 0.000 0.305 117 N C -1.172 174.340 175.510 0.003 0.000 1.103 117 N CA -0.628 52.432 53.050 0.017 0.000 0.815 117 N CB 1.613 40.111 38.487 0.018 0.000 1.288 117 N HN 0.064 nan 8.380 nan 0.000 0.493 118 R N 0.745 121.241 120.500 -0.006 0.000 2.504 118 R HA 0.076 4.429 4.340 0.022 0.000 0.291 118 R C -0.768 175.508 176.300 -0.039 0.000 0.974 118 R CA 0.360 56.448 56.100 -0.020 0.000 1.077 118 R CB -0.050 30.250 30.300 -0.001 0.000 0.926 118 R HN 0.537 nan 8.270 nan 0.000 0.407 119 C N 2.602 121.849 119.300 -0.090 0.000 2.411 119 C HA 0.445 4.918 4.460 0.022 0.000 0.330 119 C C -0.271 174.663 174.990 -0.093 0.000 1.224 119 C CA -0.617 58.340 59.018 -0.103 0.000 1.770 119 C CB 1.810 29.442 27.740 -0.179 0.000 2.297 119 C HN 0.762 nan 8.230 nan 0.000 0.507 120 S N 2.626 118.285 115.700 -0.068 0.000 2.498 120 S HA 0.532 5.015 4.470 0.022 0.000 0.324 120 S C -0.629 173.938 174.600 -0.055 0.000 1.071 120 S CA -0.349 57.834 58.200 -0.028 0.000 1.113 120 S CB 0.281 63.353 63.200 -0.214 0.000 0.976 120 S HN 0.517 nan 8.310 nan 0.000 0.462 121 L N 3.749 124.954 121.223 -0.031 0.000 2.262 121 L HA 0.481 4.834 4.340 0.022 0.000 0.288 121 L C -0.395 176.466 176.870 -0.015 0.000 1.035 121 L CA -0.852 53.913 54.840 -0.125 0.000 0.820 121 L CB 0.968 42.766 42.059 -0.437 0.000 1.204 121 L HN 0.290 nan 8.230 nan 0.000 0.424 122 V N 2.697 122.603 119.914 -0.013 0.000 2.530 122 V HA 0.622 4.755 4.120 0.022 0.000 0.282 122 V C 0.789 176.747 176.094 -0.226 0.000 1.048 122 V CA -0.129 62.102 62.300 -0.114 0.000 0.997 122 V CB 1.248 33.024 31.823 -0.078 0.000 0.987 122 V HN 0.905 nan 8.190 nan 0.000 0.477 123 G N 2.558 110.913 108.800 -0.743 0.000 2.730 123 G HA2 0.603 4.576 3.960 0.022 0.000 0.289 123 G HA3 0.603 4.576 3.960 0.022 0.000 0.289 123 G C -1.566 172.890 174.900 -0.741 0.000 1.341 123 G CA -0.457 44.109 45.100 -0.890 0.000 0.932 123 G HN 0.752 nan 8.290 nan 0.000 0.481 124 H N 0.354 119.294 119.070 -0.217 0.000 2.851 124 H HA 0.478 5.046 4.556 0.021 0.000 0.372 124 H C -0.973 174.543 175.328 0.313 0.000 1.158 124 H CA -0.893 55.197 56.048 0.070 0.000 1.159 124 H CB 2.119 31.917 29.762 0.059 0.000 1.757 124 H HN 0.235 nan 8.280 nan 0.000 0.546 125 M N 4.287 123.619 119.600 -0.448 0.000 2.157 125 M HA 0.137 4.630 4.480 0.022 0.000 0.354 125 M C 0.107 176.114 176.300 -0.488 0.000 1.170 125 M CA -0.851 54.305 55.300 -0.239 0.000 1.060 125 M CB 1.186 33.761 32.600 -0.042 0.000 1.615 125 M HN 0.248 nan 8.290 nan 0.000 0.460 126 V N 3.375 123.204 119.914 -0.141 0.000 2.720 126 V HA 0.204 4.337 4.120 0.022 0.000 0.307 126 V C 1.418 177.484 176.094 -0.046 0.000 1.071 126 V CA 1.862 64.144 62.300 -0.030 0.000 1.199 126 V CB 0.249 32.082 31.823 0.017 0.000 0.900 126 V HN 1.167 nan 8.190 nan 0.000 0.494 127 G N 3.028 111.830 108.800 0.003 0.000 2.175 127 G HA2 -0.074 3.900 3.960 0.022 0.000 0.244 127 G HA3 -0.074 3.900 3.960 0.022 0.000 0.244 127 G C 0.401 175.237 174.900 -0.108 0.000 0.982 127 G CA 0.054 45.124 45.100 -0.049 0.000 0.641 127 G HN 1.515 nan 8.290 nan 0.000 0.527 128 G N -2.064 106.682 108.800 -0.090 0.000 3.058 128 G HA2 0.503 4.476 3.960 0.022 0.000 0.282 128 G HA3 0.503 4.476 3.960 0.022 0.000 0.282 128 G C -0.169 174.746 174.900 0.024 0.000 1.248 128 G CA -0.174 44.839 45.100 -0.144 0.000 0.822 128 G HN 0.309 nan 8.290 nan 0.000 0.579 129 W N 0.537 121.948 121.300 0.184 0.000 3.239 129 W HA 0.328 4.994 4.660 0.011 0.000 0.348 129 W C 0.280 176.932 176.519 0.221 0.000 1.183 129 W CA -0.631 56.841 57.345 0.213 0.000 1.819 129 W CB 0.556 30.083 29.460 0.112 0.000 1.091 129 W HN 0.094 nan 8.180 nan 0.000 0.629 130 N N 1.536 120.446 118.700 0.350 0.000 2.472 130 N HA 0.444 5.197 4.740 0.022 0.000 0.277 130 N C -0.264 175.401 175.510 0.259 0.000 1.081 130 N CA 0.128 53.327 53.050 0.249 0.000 0.973 130 N CB 1.416 40.004 38.487 0.169 0.000 1.105 130 N HN -0.080 nan 8.380 nan 0.000 0.470 131 A N 1.581 124.535 122.820 0.223 0.000 2.356 131 A HA 0.840 5.173 4.320 0.022 0.000 0.323 131 A C -0.858 176.788 177.584 0.103 0.000 1.119 131 A CA -0.652 51.463 52.037 0.130 0.000 0.790 131 A CB 0.711 19.756 19.000 0.074 0.000 1.273 131 A HN 0.605 nan 8.150 nan 0.000 0.452 132 F N -0.951 118.982 119.950 -0.029 0.000 2.675 132 F HA 0.884 5.423 4.527 0.019 0.000 0.324 132 F C -0.461 175.281 175.800 -0.096 0.000 1.106 132 F CA -0.910 56.935 58.000 -0.259 0.000 0.970 132 F CB 1.073 39.659 39.000 -0.691 0.000 1.385 132 F HN 0.887 nan 8.300 nan 0.000 0.489 133 H N -1.064 117.961 119.070 -0.075 0.000 2.928 133 H HA 0.799 5.368 4.556 0.021 0.000 0.371 133 H C -1.968 173.456 175.328 0.159 0.000 1.186 133 H CA -1.226 54.820 56.048 -0.003 0.000 1.134 133 H CB 2.028 31.762 29.762 -0.045 0.000 1.824 133 H HN 0.784 nan 8.280 nan 0.000 0.554 134 I N 2.111 122.840 120.570 0.265 0.000 2.406 134 I HA 0.211 4.394 4.170 0.022 0.000 0.290 134 I C -0.821 175.418 176.117 0.203 0.000 0.999 134 I CA -0.796 60.622 61.300 0.198 0.000 1.124 134 I CB 1.704 39.847 38.000 0.239 0.000 1.289 134 I HN 0.621 nan 8.210 nan 0.000 0.441 135 D N 6.679 127.219 120.400 0.233 0.000 2.210 135 D HA 0.485 5.138 4.640 0.022 0.000 0.249 135 D C -0.327 175.999 176.300 0.043 0.000 1.078 135 D CA 0.092 54.205 54.000 0.188 0.000 0.875 135 D CB 1.685 42.684 40.800 0.332 0.000 1.175 135 D HN 0.253 nan 8.370 nan 0.000 0.440 136 I N 4.531 125.058 120.570 -0.072 0.000 2.359 136 I HA 0.269 4.452 4.170 0.022 0.000 0.284 136 I C -2.192 173.867 176.117 -0.096 0.000 1.018 136 I CA -1.862 59.362 61.300 -0.126 0.000 1.173 136 I CB 1.703 39.520 38.000 -0.305 0.000 1.326 136 I HN 0.071 nan 8.210 nan 0.000 0.462 137 P HA 0.182 nan 4.420 nan 0.000 0.284 137 P C 0.688 177.979 177.300 -0.016 0.000 1.292 137 P CA -0.512 62.580 63.100 -0.013 0.000 0.800 137 P CB 1.053 32.763 31.700 0.016 0.000 1.188 138 S N -0.797 114.902 115.700 -0.001 0.000 2.419 138 S HA -0.160 4.323 4.470 0.022 0.000 0.233 138 S C 1.866 176.467 174.600 0.002 0.000 1.016 138 S CA 1.657 59.861 58.200 0.006 0.000 0.974 138 S CB -1.714 61.493 63.200 0.010 0.000 0.786 138 S HN 0.609 nan 8.310 nan 0.000 0.492 139 S N 0.983 116.682 115.700 -0.000 0.000 2.453 139 S HA 0.280 4.763 4.470 0.022 0.000 0.231 139 S C 1.870 176.462 174.600 -0.015 0.000 1.005 139 S CA 0.846 59.043 58.200 -0.005 0.000 0.949 139 S CB -1.127 62.073 63.200 0.000 0.000 0.774 139 S HN 1.567 nan 8.310 nan 0.000 0.510 140 G N 0.199 108.988 108.800 -0.019 0.000 2.184 140 G HA2 -0.249 3.725 3.960 0.022 0.000 0.264 140 G HA3 -0.249 3.725 3.960 0.022 0.000 0.264 140 G C 0.086 174.971 174.900 -0.027 0.000 0.975 140 G CA 0.124 45.203 45.100 -0.036 0.000 0.642 140 G HN 0.834 nan 8.290 nan 0.000 0.536 141 V N 2.099 122.007 119.914 -0.012 0.000 2.326 141 V HA 0.276 4.409 4.120 0.022 0.000 0.249 141 V C 1.392 177.487 176.094 0.001 0.000 1.114 141 V CA -0.489 61.809 62.300 -0.003 0.000 1.028 141 V CB -0.090 31.733 31.823 -0.000 0.000 1.170 141 V HN 0.467 nan 8.190 nan 0.000 0.494 142 C N 4.783 124.086 119.300 0.005 0.000 2.656 142 C HA 0.367 4.840 4.460 0.022 0.000 0.391 142 C C 0.547 175.531 174.990 -0.011 0.000 1.300 142 C CA -0.567 58.458 59.018 0.011 0.000 2.302 142 C CB -0.101 27.658 27.740 0.033 0.000 2.655 142 C HN 0.778 nan 8.230 nan 0.000 0.656 143 Q N 0.878 120.659 119.800 -0.032 0.000 2.347 143 Q HA 0.268 4.621 4.340 0.022 0.000 0.271 143 Q C -0.993 174.846 176.000 -0.269 0.000 1.064 143 Q CA -0.293 55.387 55.803 -0.206 0.000 0.800 143 Q CB 2.091 30.615 28.738 -0.357 0.000 1.304 143 Q HN 0.863 nan 8.270 nan 0.000 0.438 144 W N 4.634 125.635 121.300 -0.498 0.000 2.335 144 W HA 0.260 4.930 4.660 0.018 0.000 0.306 144 W C -1.501 174.637 176.519 -0.636 0.000 1.216 144 W CA -0.367 56.730 57.345 -0.414 0.000 1.237 144 W CB 0.433 29.722 29.460 -0.284 0.000 1.243 144 W HN 0.737 nan 8.180 nan 0.000 0.493 145 F N 4.310 123.835 119.950 -0.708 0.000 2.708 145 F HA 0.275 4.814 4.527 0.020 0.000 0.300 145 F C 1.348 176.701 175.800 -0.746 0.000 1.118 145 F CA -0.265 57.323 58.000 -0.687 0.000 1.307 145 F CB -0.126 38.358 39.000 -0.860 0.000 0.986 145 F HN 0.311 nan 8.300 nan 0.000 0.522 146 G N 1.086 109.147 108.800 -1.231 0.000 2.553 146 G HA2 0.373 4.346 3.960 0.022 0.000 0.278 146 G HA3 0.373 4.346 3.960 0.022 0.000 0.278 146 G C -2.359 172.501 174.900 -0.068 0.000 1.349 146 G CA -0.969 43.745 45.100 -0.643 0.000 1.037 146 G HN -0.075 nan 8.290 nan 0.000 0.508 147 P HA 0.227 nan 4.420 nan 0.000 0.282 147 P C -0.112 177.393 177.300 0.340 0.000 1.287 147 P CA -0.321 62.908 63.100 0.214 0.000 0.792 147 P CB 0.377 32.169 31.700 0.153 0.000 1.163 148 T N 0.087 114.754 114.554 0.189 0.000 2.902 148 T HA 0.425 4.788 4.350 0.022 0.000 0.301 148 T C 0.172 174.922 174.700 0.083 0.000 1.012 148 T CA 0.616 62.783 62.100 0.112 0.000 1.151 148 T CB -0.457 68.441 68.868 0.049 0.000 0.946 148 T HN 0.587 nan 8.240 nan 0.000 0.542 149 A N 2.147 124.959 122.820 -0.013 0.000 2.520 149 A HA 0.668 5.001 4.320 0.022 0.000 0.298 149 A C 0.480 177.972 177.584 -0.154 0.000 1.051 149 A CA -0.693 51.311 52.037 -0.054 0.000 0.690 149 A CB 1.440 20.430 19.000 -0.017 0.000 1.281 149 A HN 0.801 nan 8.150 nan 0.000 0.402 150 S N -0.432 115.201 115.700 -0.111 0.000 2.847 150 S HA 0.494 4.977 4.470 0.022 0.000 0.254 150 S C 0.232 174.765 174.600 -0.111 0.000 1.039 150 S CA 0.555 58.681 58.200 -0.124 0.000 1.113 150 S CB -0.607 62.541 63.200 -0.086 0.000 1.092 150 S HN 2.076 nan 8.310 nan 0.000 0.620 151 S N -0.528 115.111 115.700 -0.101 0.000 2.615 151 S HA 0.899 5.382 4.470 0.022 0.000 0.269 151 S C -0.130 174.425 174.600 -0.076 0.000 1.161 151 S CA -0.339 57.812 58.200 -0.082 0.000 0.817 151 S CB 1.140 64.309 63.200 -0.052 0.000 1.131 151 S HN 1.813 nan 8.310 nan 0.000 0.467 152 G N -0.032 108.730 108.800 -0.063 0.000 2.440 152 G HA2 0.305 4.279 3.960 0.022 0.000 0.684 152 G HA3 0.305 4.279 3.960 0.022 0.000 0.684 152 G C -0.922 173.950 174.900 -0.047 0.000 1.309 152 G CA -0.399 44.675 45.100 -0.044 0.000 0.931 152 G HN 1.267 nan 8.290 nan 0.000 0.612 153 T N 3.548 118.092 114.554 -0.017 0.000 2.912 153 T HA 0.651 5.015 4.350 0.022 0.000 0.326 153 T C -2.544 172.193 174.700 0.061 0.000 1.080 153 T CA -0.800 61.303 62.100 0.005 0.000 1.000 153 T CB 2.209 71.083 68.868 0.010 0.000 1.008 153 T HN 0.574 nan 8.240 nan 0.000 0.473 154 P HA 0.542 nan 4.420 nan 0.000 0.290 154 P C -0.665 176.821 177.300 0.310 0.000 1.276 154 P CA -0.822 62.433 63.100 0.259 0.000 0.808 154 P CB 1.251 32.989 31.700 0.062 0.000 0.966 155 R N 1.001 121.745 120.500 0.406 0.000 2.774 155 R HA 0.835 5.188 4.340 0.022 0.000 0.272 155 R C -0.437 176.034 176.300 0.285 0.000 1.000 155 R CA -0.707 55.568 56.100 0.291 0.000 0.906 155 R CB 2.321 32.748 30.300 0.211 0.000 1.227 155 R HN 0.833 nan 8.270 nan 0.000 0.468 156 G N 0.522 109.463 108.800 0.236 0.000 2.238 156 G HA2 0.211 4.184 3.960 0.022 0.000 0.276 156 G HA3 0.211 4.184 3.960 0.022 0.000 0.276 156 G C -1.424 173.594 174.900 0.198 0.000 1.744 156 G CA -0.612 44.613 45.100 0.208 0.000 0.912 156 G HN 0.348 nan 8.290 nan 0.000 0.744 157 T N 0.646 115.204 114.554 0.007 0.000 2.824 157 T HA 0.923 5.286 4.350 0.022 0.000 0.282 157 T C 0.590 174.992 174.700 -0.497 0.000 0.993 157 T CA 0.347 62.291 62.100 -0.260 0.000 0.967 157 T CB 1.752 70.540 68.868 -0.134 0.000 0.960 157 T HN 1.771 nan 8.240 nan 0.000 0.441 158 G N 1.396 109.513 108.800 -1.138 0.000 2.500 158 G HA2 0.673 4.646 3.960 0.022 0.000 0.299 158 G HA3 0.673 4.646 3.960 0.022 0.000 0.299 158 G C -0.964 173.578 174.900 -0.597 0.000 1.242 158 G CA -0.172 44.505 45.100 -0.706 0.000 0.859 158 G HN 0.920 nan 8.290 nan 0.000 0.481 159 T N -2.245 112.319 114.554 0.018 0.000 2.896 159 T HA 0.793 5.156 4.350 0.022 0.000 0.297 159 T C -1.040 173.919 174.700 0.432 0.000 1.108 159 T CA -0.552 61.661 62.100 0.189 0.000 1.004 159 T CB 1.997 70.891 68.868 0.042 0.000 1.159 159 T HN 1.811 nan 8.240 nan 0.000 0.499 160 Y N -1.401 119.061 120.300 0.270 0.000 2.588 160 Y HA 0.852 5.415 4.550 0.022 0.000 0.343 160 Y C -3.312 172.662 175.900 0.124 0.000 1.065 160 Y CA -3.107 55.096 58.100 0.171 0.000 1.038 160 Y CB 0.829 39.372 38.460 0.137 0.000 1.297 160 Y HN 0.532 nan 8.280 nan 0.000 0.467 161 P HA 0.300 nan 4.420 nan 0.000 0.286 161 P C 0.051 177.474 177.300 0.205 0.000 1.261 161 P CA -0.341 62.841 63.100 0.137 0.000 0.821 161 P CB 2.414 34.181 31.700 0.113 0.000 1.013 162 I N 1.058 121.687 120.570 0.098 0.000 2.852 162 I HA -0.008 4.175 4.170 0.022 0.000 0.264 162 I C 0.719 176.883 176.117 0.077 0.000 1.179 162 I CA 1.146 62.511 61.300 0.107 0.000 1.480 162 I CB -0.221 37.796 38.000 0.028 0.000 1.111 162 I HN 0.384 nan 8.210 nan 0.000 0.441 163 D N 0.000 120.433 120.400 0.055 0.000 6.856 163 D HA 0.000 4.653 4.640 0.022 0.000 0.175 163 D CA 0.000 54.023 54.000 0.038 0.000 0.868 163 D CB 0.000 40.813 40.800 0.021 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683