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 2o6s_1_B DATA FIRST_RESID 24 DATA SEQUENCE cPSRcScSGT TVEcYSQGRT SVPTGIPAQT TYLDLETNSL KSLPNGVFDE DATA SEQUENCE LTSLTQLYLG GNKLQSLPNG VFNKLTSLTY LNLSTNQLQS LPNGVFDKLT DATA SEQUENCE QLKELALNTN QLQSLPDGVF DKLTQLKDLR LYQNQLKSVP DGVFDRLTSL DATA SEQUENCE QYIWLHDNPW DcTcPGIRYL SEWINKHSGV VRNSAGSVAP DSAKcSGSGK DATA SEQUENCE PVRSIIcP 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.100 174.090 0.017 0.000 1.270 24 c CA 0.000 56.340 56.329 0.019 0.000 1.963 24 c CB 0.000 42.517 42.510 0.011 0.000 2.134 25 P HA 0.226 nan 4.420 nan 0.000 0.268 25 P C -0.426 176.880 177.300 0.009 0.000 1.205 25 P CA 0.324 63.436 63.100 0.020 0.000 0.771 25 P CB 0.586 32.304 31.700 0.030 0.000 0.858 26 S N 3.105 118.809 115.700 0.006 0.000 2.563 26 S HA -0.033 4.436 4.470 -0.001 0.000 0.294 26 S C 1.020 175.616 174.600 -0.007 0.000 1.279 26 S CA 0.163 58.362 58.200 -0.001 0.000 1.069 26 S CB -0.250 62.949 63.200 -0.001 0.000 0.828 26 S HN 0.496 nan 8.310 nan 0.000 0.497 27 R N -1.480 119.010 120.500 -0.016 0.000 3.746 27 R HA -0.187 4.152 4.340 -0.001 0.000 0.465 27 R C 0.150 176.423 176.300 -0.045 0.000 0.725 27 R CA 1.165 57.248 56.100 -0.029 0.000 1.545 27 R CB -2.531 27.754 30.300 -0.026 0.000 2.197 27 R HN 0.604 nan 8.270 nan 0.000 0.438 28 c N 0.484 119.065 118.600 -0.032 0.000 2.563 28 c HA 0.487 5.056 4.570 -0.001 0.000 0.358 28 c C 1.346 175.408 174.090 -0.046 0.000 1.336 28 c CA -0.327 55.976 56.329 -0.043 0.000 2.454 28 c CB 1.498 44.004 42.510 -0.007 0.000 2.448 28 c HN 0.430 nan 8.230 nan 0.000 0.670 29 S N -0.088 115.579 115.700 -0.055 0.000 2.498 29 S HA 0.603 5.072 4.470 -0.001 0.000 0.317 29 S C -0.914 173.676 174.600 -0.016 0.000 1.090 29 S CA -0.445 57.728 58.200 -0.046 0.000 1.089 29 S CB 0.077 63.233 63.200 -0.073 0.000 0.997 29 S HN 0.827 nan 8.310 nan 0.000 0.470 30 c N 3.622 122.216 118.600 -0.010 0.000 2.563 30 c HA 0.949 5.518 4.570 -0.001 0.000 0.314 30 c C -0.387 173.698 174.090 -0.009 0.000 1.199 30 c CA -0.733 55.596 56.329 0.001 0.000 1.564 30 c CB 0.853 43.370 42.510 0.013 0.000 2.173 30 c HN 0.958 nan 8.230 nan 0.000 0.485 31 S N 1.389 117.081 115.700 -0.013 0.000 2.543 31 S HA 0.793 5.262 4.470 -0.001 0.000 0.273 31 S C -0.074 174.515 174.600 -0.019 0.000 1.152 31 S CA 0.326 58.514 58.200 -0.020 0.000 0.910 31 S CB 1.081 64.260 63.200 -0.035 0.000 1.105 31 S HN 2.447 nan 8.310 nan 0.000 0.465 32 G N 2.640 111.434 108.800 -0.011 0.000 2.622 32 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.307 32 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.307 32 G C 0.651 175.557 174.900 0.010 0.000 1.226 32 G CA 1.234 46.331 45.100 -0.005 0.000 0.997 32 G HN 2.280 nan 8.290 nan 0.000 0.551 33 T N -2.156 112.409 114.554 0.018 0.000 3.243 33 T HA 0.550 4.900 4.350 -0.001 0.000 0.264 33 T C 0.412 175.156 174.700 0.074 0.000 1.000 33 T CA 0.955 63.083 62.100 0.047 0.000 0.901 33 T CB 0.314 69.215 68.868 0.055 0.000 1.083 33 T HN 0.695 nan 8.240 nan 0.000 0.559 34 T N 2.034 116.611 114.554 0.039 0.000 2.794 34 T HA 0.604 4.953 4.350 -0.001 0.000 0.280 34 T C -0.605 174.148 174.700 0.088 0.000 0.987 34 T CA -0.479 61.652 62.100 0.053 0.000 0.993 34 T CB 1.740 70.519 68.868 -0.149 0.000 0.939 34 T HN 0.135 nan 8.240 nan 0.000 0.449 35 V N 3.910 123.937 119.914 0.188 0.000 2.443 35 V HA 0.399 4.518 4.120 -0.001 0.000 0.293 35 V C -0.316 175.889 176.094 0.186 0.000 1.021 35 V CA -0.806 61.580 62.300 0.143 0.000 0.848 35 V CB 1.696 33.595 31.823 0.127 0.000 0.998 35 V HN 0.858 nan 8.190 nan 0.000 0.424 36 E N 3.244 123.513 120.200 0.115 0.000 2.176 36 E HA 0.495 4.844 4.350 -0.001 0.000 0.267 36 E C -0.835 175.755 176.600 -0.017 0.000 0.893 36 E CA -0.485 55.983 56.400 0.113 0.000 0.761 36 E CB 1.752 31.515 29.700 0.105 0.000 1.133 36 E HN 0.749 nan 8.360 nan 0.000 0.409 37 c N 2.976 121.584 118.600 0.014 0.000 3.304 37 c HA 0.169 4.738 4.570 -0.001 0.000 0.264 37 c C -0.332 173.757 174.090 -0.002 0.000 2.233 37 c CA -0.994 55.312 56.329 -0.038 0.000 1.661 37 c CB -1.557 40.974 42.510 0.034 0.000 3.383 37 c HN 0.724 nan 8.230 nan 0.000 0.427 38 Y N -0.663 119.656 120.300 0.031 0.000 2.326 38 Y HA 0.535 5.084 4.550 -0.002 0.000 0.333 38 Y C 0.830 176.743 175.900 0.021 0.000 1.240 38 Y CA -0.109 58.006 58.100 0.025 0.000 1.365 38 Y CB 0.041 38.508 38.460 0.011 0.000 1.289 38 Y HN 0.207 nan 8.280 nan 0.000 0.548 39 S N 1.019 116.872 115.700 0.256 0.000 3.631 39 S HA -0.250 4.219 4.470 -0.001 0.000 0.366 39 S C 0.075 174.717 174.600 0.069 0.000 0.993 39 S CA 1.152 59.451 58.200 0.165 0.000 1.167 39 S CB -1.695 61.649 63.200 0.240 0.000 0.909 39 S HN 0.851 nan 8.310 nan 0.000 0.478 40 Q N -0.593 119.234 119.800 0.045 0.000 2.135 40 Q HA 0.400 4.739 4.340 -0.001 0.000 0.222 40 Q C 1.276 177.289 176.000 0.022 0.000 0.808 40 Q CA 0.154 55.965 55.803 0.014 0.000 1.049 40 Q CB 0.982 29.713 28.738 -0.013 0.000 1.168 40 Q HN 0.854 nan 8.270 nan 0.000 0.483 41 G N 2.221 111.041 108.800 0.033 0.000 2.258 41 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.274 41 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.274 41 G C 0.012 174.927 174.900 0.026 0.000 1.021 41 G CA 0.284 45.401 45.100 0.029 0.000 0.798 41 G HN 0.258 nan 8.290 nan 0.000 0.507 42 R N -0.280 120.239 120.500 0.033 0.000 2.590 42 R HA 0.427 4.767 4.340 -0.001 0.000 0.274 42 R C 1.576 177.894 176.300 0.031 0.000 1.061 42 R CA 0.786 56.904 56.100 0.031 0.000 1.081 42 R CB 0.415 30.739 30.300 0.040 0.000 0.984 42 R HN 0.380 nan 8.270 nan 0.000 0.448 43 T N -2.851 111.715 114.554 0.021 0.000 3.084 43 T HA 0.144 4.493 4.350 -0.001 0.000 0.270 43 T C 0.126 174.831 174.700 0.009 0.000 1.008 43 T CA -0.340 61.770 62.100 0.016 0.000 0.900 43 T CB 0.200 69.073 68.868 0.008 0.000 1.084 43 T HN 0.527 nan 8.240 nan 0.000 0.538 44 S N -0.181 115.526 115.700 0.012 0.000 2.570 44 S HA 0.674 5.143 4.470 -0.001 0.000 0.270 44 S C -0.896 173.713 174.600 0.014 0.000 1.149 44 S CA -0.866 57.334 58.200 -0.001 0.000 0.837 44 S CB 1.461 64.654 63.200 -0.012 0.000 1.124 44 S HN 0.080 nan 8.310 nan 0.000 0.465 45 V N 3.605 123.517 119.914 -0.003 0.000 2.508 45 V HA 0.345 4.464 4.120 -0.001 0.000 0.281 45 V C -1.599 174.513 176.094 0.031 0.000 1.041 45 V CA -1.052 61.268 62.300 0.033 0.000 1.016 45 V CB 0.222 32.032 31.823 -0.021 0.000 0.984 45 V HN 0.853 nan 8.190 nan 0.000 0.478 46 P HA 0.116 nan 4.420 nan 0.000 0.272 46 P C -0.153 177.172 177.300 0.041 0.000 1.223 46 P CA -0.022 63.103 63.100 0.042 0.000 0.784 46 P CB 0.762 32.490 31.700 0.047 0.000 0.923 47 T N -0.540 114.031 114.554 0.027 0.000 2.902 47 T HA 0.491 4.840 4.350 -0.001 0.000 0.280 47 T C 1.053 175.772 174.700 0.032 0.000 0.992 47 T CA 0.794 62.909 62.100 0.026 0.000 1.015 47 T CB -0.270 68.606 68.868 0.013 0.000 1.044 47 T HN 0.770 nan 8.240 nan 0.000 0.520 48 G N 2.043 110.863 108.800 0.033 0.000 2.141 48 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.242 48 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.242 48 G C 0.183 175.109 174.900 0.044 0.000 0.982 48 G CA 0.086 45.206 45.100 0.033 0.000 0.662 48 G HN 0.809 nan 8.290 nan 0.000 0.527 49 I N 2.039 122.645 120.570 0.059 0.000 2.436 49 I HA 0.214 4.383 4.170 -0.001 0.000 0.289 49 I C -1.518 174.640 176.117 0.067 0.000 1.083 49 I CA -1.866 59.479 61.300 0.074 0.000 1.372 49 I CB 0.768 38.830 38.000 0.103 0.000 1.408 49 I HN -0.098 nan 8.210 nan 0.000 0.516 50 P HA -0.037 nan 4.420 nan 0.000 0.265 50 P C 0.476 177.811 177.300 0.059 0.000 1.187 50 P CA 0.030 63.162 63.100 0.053 0.000 0.766 50 P CB 0.831 32.560 31.700 0.047 0.000 0.820 51 A N 3.315 126.166 122.820 0.052 0.000 2.019 51 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 51 A C 1.704 179.321 177.584 0.055 0.000 1.164 51 A CA 1.502 53.572 52.037 0.054 0.000 0.644 51 A CB -0.783 18.244 19.000 0.045 0.000 0.805 51 A HN 0.663 nan 8.150 nan 0.000 0.449 52 Q N -0.177 119.653 119.800 0.050 0.000 2.403 52 Q HA 0.056 4.395 4.340 -0.001 0.000 0.203 52 Q C -0.282 175.754 176.000 0.059 0.000 0.932 52 Q CA -0.067 55.765 55.803 0.049 0.000 0.945 52 Q CB 0.053 28.816 28.738 0.041 0.000 1.045 52 Q HN 0.498 nan 8.270 nan 0.000 0.511 53 T N 0.805 115.401 114.554 0.069 0.000 2.908 53 T HA -0.020 4.329 4.350 -0.001 0.000 0.301 53 T C 1.308 176.065 174.700 0.095 0.000 1.019 53 T CA 0.769 62.922 62.100 0.088 0.000 1.152 53 T CB 0.963 69.889 68.868 0.098 0.000 0.966 53 T HN 0.389 nan 8.240 nan 0.000 0.540 54 T N -0.022 114.605 114.554 0.121 0.000 2.971 54 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 54 T C -0.016 174.804 174.700 0.201 0.000 1.022 54 T CA -0.274 61.904 62.100 0.130 0.000 0.980 54 T CB 0.003 68.943 68.868 0.120 0.000 1.044 54 T HN 0.599 nan 8.240 nan 0.000 0.501 55 Y N 0.999 121.347 120.300 0.080 0.000 2.329 55 Y HA 0.643 5.192 4.550 -0.001 0.000 0.328 55 Y C -1.865 174.109 175.900 0.124 0.000 0.992 55 Y CA -1.753 56.424 58.100 0.128 0.000 1.151 55 Y CB 1.572 40.099 38.460 0.111 0.000 1.150 55 Y HN 0.160 nan 8.280 nan 0.000 0.450 56 L N 6.991 128.272 121.223 0.096 0.000 2.372 56 L HA 0.489 4.829 4.340 -0.001 0.000 0.274 56 L C -1.703 175.222 176.870 0.092 0.000 0.988 56 L CA -0.307 54.607 54.840 0.122 0.000 0.833 56 L CB 1.494 43.599 42.059 0.078 0.000 1.236 56 L HN 0.686 nan 8.230 nan 0.000 0.410 57 D N 5.125 125.599 120.400 0.125 0.000 2.441 57 D HA 0.309 4.948 4.640 -0.001 0.000 0.231 57 D C -0.166 176.240 176.300 0.176 0.000 1.073 57 D CA -0.043 54.018 54.000 0.102 0.000 0.850 57 D CB 1.012 41.847 40.800 0.059 0.000 1.062 57 D HN 0.659 nan 8.370 nan 0.000 0.524 58 L N 2.936 124.266 121.223 0.178 0.000 2.965 58 L HA 0.255 4.594 4.340 -0.001 0.000 0.254 58 L C 0.877 177.847 176.870 0.167 0.000 1.220 58 L CA -0.316 54.627 54.840 0.171 0.000 1.023 58 L CB 0.257 42.421 42.059 0.176 0.000 1.355 58 L HN 0.233 nan 8.230 nan 0.000 0.545 59 E N 0.333 120.638 120.200 0.175 0.000 2.418 59 E HA 0.045 4.394 4.350 -0.001 0.000 0.261 59 E C 0.255 176.937 176.600 0.138 0.000 1.070 59 E CA 0.191 56.672 56.400 0.135 0.000 0.931 59 E CB 0.461 30.211 29.700 0.083 0.000 0.954 59 E HN 0.125 nan 8.360 nan 0.000 0.439 60 T N 1.352 115.962 114.554 0.093 0.000 3.803 60 T HA -0.201 4.148 4.350 -0.001 0.000 0.376 60 T C -0.556 174.199 174.700 0.092 0.000 0.761 60 T CA 1.110 63.260 62.100 0.084 0.000 1.962 60 T CB -1.484 67.434 68.868 0.083 0.000 1.780 60 T HN 0.569 nan 8.240 nan 0.000 0.771 61 N N -0.744 118.006 118.700 0.083 0.000 3.184 61 N HA 0.665 5.404 4.740 -0.001 0.000 0.353 61 N C 0.097 175.640 175.510 0.054 0.000 1.441 61 N CA -0.951 52.141 53.050 0.071 0.000 0.723 61 N CB 1.148 39.682 38.487 0.079 0.000 1.547 61 N HN 0.045 nan 8.380 nan 0.000 0.624 62 S N 0.236 115.964 115.700 0.046 0.000 2.751 62 S HA 0.339 4.808 4.470 -0.001 0.000 0.247 62 S C -0.570 174.049 174.600 0.032 0.000 1.103 62 S CA -0.413 57.808 58.200 0.034 0.000 1.090 62 S CB -0.392 62.824 63.200 0.026 0.000 0.928 62 S HN 0.246 nan 8.310 nan 0.000 0.502 63 L N 2.424 123.672 121.223 0.042 0.000 2.534 63 L HA 0.182 4.521 4.340 -0.001 0.000 0.271 63 L C 1.561 178.447 176.870 0.027 0.000 1.178 63 L CA 0.127 54.990 54.840 0.037 0.000 0.907 63 L CB 0.407 42.502 42.059 0.059 0.000 1.164 63 L HN 0.271 nan 8.230 nan 0.000 0.482 64 K N 1.853 122.260 120.400 0.012 0.000 2.323 64 K HA 0.058 4.377 4.320 -0.001 0.000 0.197 64 K C 0.239 176.837 176.600 -0.003 0.000 1.043 64 K CA 0.537 56.827 56.287 0.005 0.000 0.997 64 K CB 0.506 33.005 32.500 -0.001 0.000 0.807 64 K HN 0.768 nan 8.250 nan 0.000 0.497 65 S N -0.805 114.890 115.700 -0.009 0.000 2.615 65 S HA 0.430 4.899 4.470 -0.001 0.000 0.268 65 S C -1.234 173.340 174.600 -0.044 0.000 1.146 65 S CA -1.163 57.022 58.200 -0.025 0.000 0.818 65 S CB 1.132 64.311 63.200 -0.036 0.000 1.111 65 S HN 0.034 nan 8.310 nan 0.000 0.465 66 L N 1.822 123.000 121.223 -0.074 0.000 2.356 66 L HA 0.626 4.965 4.340 -0.001 0.000 0.277 66 L C -2.376 174.399 176.870 -0.158 0.000 0.996 66 L CA -2.007 52.751 54.840 -0.136 0.000 0.822 66 L CB 2.338 44.305 42.059 -0.154 0.000 1.256 66 L HN 0.581 nan 8.230 nan 0.000 0.413 67 P HA 0.149 nan 4.420 nan 0.000 0.274 67 P C -0.982 176.214 177.300 -0.173 0.000 1.237 67 P CA -0.586 62.426 63.100 -0.147 0.000 0.793 67 P CB 0.716 32.340 31.700 -0.127 0.000 0.977 68 N N 0.144 118.764 118.700 -0.133 0.000 2.412 68 N HA 0.282 5.021 4.740 -0.001 0.000 0.254 68 N C 1.504 176.940 175.510 -0.124 0.000 1.232 68 N CA 1.638 54.612 53.050 -0.127 0.000 0.880 68 N CB -0.454 37.977 38.487 -0.094 0.000 1.076 68 N HN 0.768 nan 8.380 nan 0.000 0.458 69 G N 0.001 108.730 108.800 -0.118 0.000 2.166 69 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 69 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 69 G C 0.926 175.760 174.900 -0.111 0.000 0.986 69 G CA 0.497 45.548 45.100 -0.082 0.000 0.683 69 G HN 0.527 nan 8.290 nan 0.000 0.527 70 V N -0.812 118.958 119.914 -0.240 0.000 2.568 70 V HA 0.009 4.128 4.120 -0.001 0.000 0.253 70 V C 2.069 177.983 176.094 -0.300 0.000 1.072 70 V CA 2.666 64.756 62.300 -0.350 0.000 1.084 70 V CB -0.335 31.137 31.823 -0.585 0.000 0.676 70 V HN 0.537 nan 8.190 nan 0.000 0.469 71 F N -0.905 119.055 119.950 0.016 0.000 2.678 71 F HA 0.204 4.730 4.527 -0.002 0.000 0.305 71 F C 1.728 177.556 175.800 0.046 0.000 1.090 71 F CA -0.091 57.938 58.000 0.049 0.000 1.272 71 F CB 0.057 39.113 39.000 0.094 0.000 1.060 71 F HN 0.149 nan 8.300 nan 0.000 0.576 72 D N 0.824 121.323 120.400 0.165 0.000 2.228 72 D HA -0.161 4.479 4.640 -0.001 0.000 0.203 72 D C 1.877 178.236 176.300 0.100 0.000 0.988 72 D CA 1.190 55.258 54.000 0.114 0.000 0.864 72 D CB -0.075 40.758 40.800 0.057 0.000 0.928 72 D HN 0.284 nan 8.370 nan 0.000 0.469 73 E N -0.293 119.967 120.200 0.100 0.000 2.385 73 E HA 0.057 4.407 4.350 -0.001 0.000 0.194 73 E C 0.971 177.627 176.600 0.093 0.000 1.013 73 E CA 0.051 56.500 56.400 0.081 0.000 0.866 73 E CB 0.286 30.026 29.700 0.066 0.000 0.832 73 E HN 0.369 nan 8.360 nan 0.000 0.500 74 L N 2.506 123.805 121.223 0.126 0.000 2.796 74 L HA 0.127 4.466 4.340 -0.001 0.000 0.235 74 L C 1.446 178.369 176.870 0.088 0.000 1.344 74 L CA -0.080 54.828 54.840 0.112 0.000 1.245 74 L CB -0.467 41.679 42.059 0.145 0.000 1.556 74 L HN -0.012 nan 8.230 nan 0.000 0.423 75 T N -5.432 109.167 114.554 0.076 0.000 3.098 75 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 75 T C 1.536 176.266 174.700 0.050 0.000 1.145 75 T CA 0.754 62.892 62.100 0.063 0.000 1.092 75 T CB 0.036 68.938 68.868 0.057 0.000 0.908 75 T HN 0.320 nan 8.240 nan 0.000 0.526 76 S N 0.599 116.330 115.700 0.051 0.000 2.575 76 S HA 0.369 4.838 4.470 -0.001 0.000 0.215 76 S C 0.598 175.226 174.600 0.046 0.000 0.966 76 S CA -0.398 57.831 58.200 0.048 0.000 0.911 76 S CB -0.349 62.882 63.200 0.051 0.000 0.780 76 S HN 0.508 nan 8.310 nan 0.000 0.514 77 L N 2.545 123.790 121.223 0.036 0.000 2.499 77 L HA 0.062 4.401 4.340 -0.001 0.000 0.273 77 L C 1.689 178.562 176.870 0.005 0.000 1.195 77 L CA 0.173 55.024 54.840 0.018 0.000 0.882 77 L CB 0.551 42.591 42.059 -0.032 0.000 1.133 77 L HN 0.281 nan 8.230 nan 0.000 0.483 78 T N -0.984 113.585 114.554 0.025 0.000 2.969 78 T HA 0.152 4.501 4.350 -0.001 0.000 0.250 78 T C 0.559 175.257 174.700 -0.005 0.000 1.021 78 T CA -0.149 61.963 62.100 0.019 0.000 1.003 78 T CB 0.418 69.320 68.868 0.057 0.000 1.040 78 T HN 0.579 nan 8.240 nan 0.000 0.492 79 Q N 0.834 120.628 119.800 -0.010 0.000 2.274 79 Q HA 0.644 4.983 4.340 -0.001 0.000 0.268 79 Q C -2.213 173.662 176.000 -0.208 0.000 1.015 79 Q CA -0.791 54.958 55.803 -0.091 0.000 0.775 79 Q CB 2.740 31.503 28.738 0.042 0.000 1.256 79 Q HN 0.235 nan 8.270 nan 0.000 0.442 80 L N 3.082 124.069 121.223 -0.392 0.000 2.343 80 L HA 0.485 4.824 4.340 -0.001 0.000 0.278 80 L C -1.978 174.616 176.870 -0.460 0.000 0.996 80 L CA -0.439 54.190 54.840 -0.351 0.000 0.831 80 L CB 0.869 42.678 42.059 -0.417 0.000 1.232 80 L HN 0.465 nan 8.230 nan 0.000 0.413 81 Y N 6.099 126.282 120.300 -0.195 0.000 2.369 81 Y HA 0.476 5.025 4.550 -0.001 0.000 0.337 81 Y C 0.435 176.299 175.900 -0.059 0.000 0.961 81 Y CA -0.605 57.426 58.100 -0.115 0.000 1.186 81 Y CB 1.275 39.690 38.460 -0.075 0.000 1.139 81 Y HN 0.499 nan 8.280 nan 0.000 0.494 82 L N 2.725 123.973 121.223 0.043 0.000 3.069 82 L HA 0.372 4.711 4.340 -0.001 0.000 0.271 82 L C 1.209 178.118 176.870 0.065 0.000 1.201 82 L CA -0.321 54.569 54.840 0.083 0.000 1.015 82 L CB 0.447 42.568 42.059 0.103 0.000 1.371 82 L HN 0.776 nan 8.230 nan 0.000 0.574 83 G N -0.695 108.136 108.800 0.052 0.000 2.544 83 G HA2 0.360 4.320 3.960 -0.001 0.000 0.242 83 G HA3 0.360 4.320 3.960 -0.001 0.000 0.242 83 G C 1.009 175.935 174.900 0.043 0.000 1.247 83 G CA 0.536 45.654 45.100 0.030 0.000 0.840 83 G HN 0.362 nan 8.290 nan 0.000 0.578 84 G N 0.500 109.315 108.800 0.025 0.000 2.198 84 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 84 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 84 G C 0.236 175.161 174.900 0.041 0.000 1.042 84 G CA 0.530 45.648 45.100 0.029 0.000 0.791 84 G HN 0.898 nan 8.290 nan 0.000 0.502 85 N N -0.973 117.752 118.700 0.042 0.000 3.061 85 N HA 0.711 5.450 4.740 -0.001 0.000 0.346 85 N C 0.494 176.024 175.510 0.033 0.000 1.392 85 N CA -0.927 52.151 53.050 0.047 0.000 0.762 85 N CB 0.515 39.040 38.487 0.065 0.000 1.367 85 N HN -0.049 nan 8.380 nan 0.000 0.607 86 K N 0.807 121.226 120.400 0.031 0.000 2.726 86 K HA 0.335 4.654 4.320 -0.001 0.000 0.209 86 K C -0.739 175.872 176.600 0.019 0.000 1.082 86 K CA -0.153 56.147 56.287 0.021 0.000 1.081 86 K CB -0.373 32.136 32.500 0.016 0.000 0.830 86 K HN 0.398 nan 8.250 nan 0.000 0.470 87 L N 1.266 122.506 121.223 0.029 0.000 2.455 87 L HA 0.080 4.420 4.340 -0.001 0.000 0.272 87 L C 1.690 178.570 176.870 0.016 0.000 1.174 87 L CA 0.246 55.103 54.840 0.027 0.000 0.869 87 L CB 0.567 42.657 42.059 0.052 0.000 1.130 87 L HN 0.286 nan 8.230 nan 0.000 0.474 88 Q N 1.546 121.349 119.800 0.005 0.000 2.402 88 Q HA 0.081 4.420 4.340 -0.001 0.000 0.231 88 Q C 0.121 176.116 176.000 -0.008 0.000 0.888 88 Q CA 0.271 56.072 55.803 -0.003 0.000 0.938 88 Q CB 0.824 29.557 28.738 -0.009 0.000 1.086 88 Q HN 0.851 nan 8.270 nan 0.000 0.543 89 S N -1.176 114.517 115.700 -0.012 0.000 2.638 89 S HA 0.639 5.108 4.470 -0.001 0.000 0.274 89 S C -1.082 173.499 174.600 -0.031 0.000 1.157 89 S CA -0.987 57.199 58.200 -0.024 0.000 0.826 89 S CB 1.293 64.471 63.200 -0.036 0.000 1.139 89 S HN 0.151 nan 8.310 nan 0.000 0.474 90 L N 1.519 122.709 121.223 -0.055 0.000 2.381 90 L HA 0.661 5.000 4.340 -0.001 0.000 0.268 90 L C -2.416 174.375 176.870 -0.131 0.000 0.997 90 L CA -2.226 52.557 54.840 -0.096 0.000 0.818 90 L CB 2.425 44.422 42.059 -0.103 0.000 1.310 90 L HN 0.571 nan 8.230 nan 0.000 0.416 91 P HA 0.129 nan 4.420 nan 0.000 0.277 91 P C -1.014 176.185 177.300 -0.169 0.000 1.240 91 P CA -0.479 62.533 63.100 -0.147 0.000 0.798 91 P CB 0.607 32.220 31.700 -0.145 0.000 0.979 92 N N 0.239 118.861 118.700 -0.130 0.000 2.412 92 N HA 0.155 4.894 4.740 -0.001 0.000 0.254 92 N C 1.271 176.705 175.510 -0.126 0.000 1.232 92 N CA 0.767 53.744 53.050 -0.122 0.000 0.880 92 N CB -0.224 38.210 38.487 -0.090 0.000 1.076 92 N HN 0.769 nan 8.380 nan 0.000 0.458 93 G N 0.582 109.310 108.800 -0.120 0.000 2.187 93 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.261 93 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.261 93 G C 0.841 175.671 174.900 -0.116 0.000 1.000 93 G CA 0.462 45.509 45.100 -0.087 0.000 0.718 93 G HN 0.518 nan 8.290 nan 0.000 0.519 94 V N -1.045 118.712 119.914 -0.260 0.000 2.568 94 V HA 0.020 4.139 4.120 -0.001 0.000 0.253 94 V C 2.025 177.978 176.094 -0.235 0.000 1.072 94 V CA 2.595 64.691 62.300 -0.341 0.000 1.084 94 V CB -0.338 31.144 31.823 -0.569 0.000 0.676 94 V HN 0.545 nan 8.190 nan 0.000 0.469 95 F N -0.936 119.082 119.950 0.112 0.000 2.678 95 F HA 0.267 4.794 4.527 -0.001 0.000 0.305 95 F C 1.808 177.653 175.800 0.075 0.000 1.090 95 F CA -0.220 57.845 58.000 0.109 0.000 1.272 95 F CB -0.213 38.845 39.000 0.097 0.000 1.060 95 F HN 0.111 nan 8.300 nan 0.000 0.576 96 N N 0.997 119.803 118.700 0.177 0.000 2.192 96 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 96 N C 1.581 177.157 175.510 0.111 0.000 1.013 96 N CA 1.143 54.266 53.050 0.122 0.000 0.863 96 N CB -0.147 38.378 38.487 0.063 0.000 0.990 96 N HN 0.142 nan 8.380 nan 0.000 0.430 97 K N 0.328 120.799 120.400 0.118 0.000 2.426 97 K HA 0.178 4.497 4.320 -0.001 0.000 0.193 97 K C 0.488 177.147 176.600 0.098 0.000 1.028 97 K CA 0.068 56.414 56.287 0.098 0.000 1.047 97 K CB 0.275 32.831 32.500 0.093 0.000 0.821 97 K HN 0.274 nan 8.250 nan 0.000 0.513 98 L N 2.606 123.901 121.223 0.120 0.000 2.934 98 L HA 0.083 4.422 4.340 -0.001 0.000 0.233 98 L C 1.355 178.256 176.870 0.052 0.000 1.358 98 L CA -0.134 54.752 54.840 0.078 0.000 1.233 98 L CB -0.679 41.422 42.059 0.070 0.000 1.594 98 L HN 0.076 nan 8.230 nan 0.000 0.439 99 T N -5.349 109.237 114.554 0.055 0.000 3.051 99 T HA -0.097 4.252 4.350 -0.001 0.000 0.269 99 T C 1.556 176.273 174.700 0.028 0.000 1.127 99 T CA 0.928 63.055 62.100 0.045 0.000 1.107 99 T CB 0.011 68.908 68.868 0.047 0.000 0.898 99 T HN 0.318 nan 8.240 nan 0.000 0.517 100 S N 0.538 116.250 115.700 0.021 0.000 2.575 100 S HA 0.374 4.843 4.470 -0.001 0.000 0.215 100 S C 0.603 175.201 174.600 -0.003 0.000 0.966 100 S CA -0.403 57.806 58.200 0.015 0.000 0.911 100 S CB -0.341 62.873 63.200 0.023 0.000 0.780 100 S HN 0.506 nan 8.310 nan 0.000 0.514 101 L N 2.654 123.860 121.223 -0.028 0.000 2.513 101 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 101 L C 1.667 178.500 176.870 -0.061 0.000 1.187 101 L CA 0.213 55.009 54.840 -0.072 0.000 0.895 101 L CB 0.569 42.540 42.059 -0.147 0.000 1.147 101 L HN 0.296 nan 8.230 nan 0.000 0.483 102 T N -0.453 114.077 114.554 -0.041 0.000 2.969 102 T HA 0.060 4.409 4.350 -0.001 0.000 0.250 102 T C -0.150 174.552 174.700 0.004 0.000 1.021 102 T CA -0.042 62.051 62.100 -0.012 0.000 1.003 102 T CB 0.151 69.033 68.868 0.024 0.000 1.040 102 T HN 0.352 nan 8.240 nan 0.000 0.492 103 Y N 0.963 121.140 120.300 -0.204 0.000 2.386 103 Y HA 0.678 5.227 4.550 -0.001 0.000 0.334 103 Y C -1.971 173.681 175.900 -0.413 0.000 1.002 103 Y CA -2.359 55.563 58.100 -0.296 0.000 1.068 103 Y CB 1.828 40.096 38.460 -0.321 0.000 1.203 103 Y HN 0.182 nan 8.280 nan 0.000 0.443 104 L N 7.006 127.565 121.223 -1.107 0.000 2.406 104 L HA 0.556 4.895 4.340 -0.001 0.000 0.272 104 L C -1.905 174.289 176.870 -1.126 0.000 0.980 104 L CA -0.420 53.821 54.840 -0.999 0.000 0.831 104 L CB 1.524 43.143 42.059 -0.733 0.000 1.253 104 L HN 0.736 nan 8.230 nan 0.000 0.406 105 N N 5.195 123.308 118.700 -0.979 0.000 2.476 105 N HA 0.403 5.142 4.740 -0.001 0.000 0.257 105 N C -0.592 174.738 175.510 -0.300 0.000 0.970 105 N CA -0.247 52.436 53.050 -0.612 0.000 0.938 105 N CB 1.024 39.264 38.487 -0.412 0.000 1.144 105 N HN 0.796 nan 8.380 nan 0.000 0.500 106 L N 1.580 122.672 121.223 -0.218 0.000 3.014 106 L HA 0.232 4.571 4.340 -0.001 0.000 0.263 106 L C 0.766 177.595 176.870 -0.069 0.000 1.207 106 L CA -0.241 54.552 54.840 -0.079 0.000 1.017 106 L CB 0.055 42.115 42.059 0.002 0.000 1.360 106 L HN 0.481 nan 8.230 nan 0.000 0.560 107 S N -1.378 114.254 115.700 -0.113 0.000 2.600 107 S HA 0.130 4.599 4.470 -0.001 0.000 0.265 107 S C 0.784 175.338 174.600 -0.076 0.000 1.325 107 S CA 0.118 58.241 58.200 -0.128 0.000 1.002 107 S CB 0.784 63.879 63.200 -0.175 0.000 0.921 107 S HN 0.313 nan 8.310 nan 0.000 0.554 108 T N 1.501 116.003 114.554 -0.087 0.000 3.803 108 T HA -0.146 4.203 4.350 -0.001 0.000 0.376 108 T C -0.029 174.660 174.700 -0.018 0.000 0.761 108 T CA 1.084 63.157 62.100 -0.046 0.000 1.962 108 T CB -2.255 66.596 68.868 -0.027 0.000 1.780 108 T HN 0.767 nan 8.240 nan 0.000 0.771 109 N N 0.697 119.386 118.700 -0.018 0.000 3.357 109 N HA 0.401 5.140 4.740 -0.001 0.000 0.359 109 N C 0.657 176.164 175.510 -0.005 0.000 1.477 109 N CA -0.552 52.499 53.050 0.002 0.000 0.645 109 N CB 0.815 39.312 38.487 0.017 0.000 1.703 109 N HN 0.609 nan 8.380 nan 0.000 0.597 110 Q N 0.774 120.574 119.800 0.000 0.000 2.139 110 Q HA 0.355 4.694 4.340 -0.001 0.000 0.301 110 Q C -0.861 175.136 176.000 -0.005 0.000 0.874 110 Q CA -0.139 55.661 55.803 -0.006 0.000 1.116 110 Q CB -0.340 28.396 28.738 -0.004 0.000 1.278 110 Q HN 0.359 nan 8.270 nan 0.000 0.426 111 L N 1.693 122.916 121.223 -0.001 0.000 2.513 111 L HA 0.016 4.355 4.340 -0.001 0.000 0.272 111 L C 1.147 178.012 176.870 -0.008 0.000 1.187 111 L CA 0.485 55.327 54.840 0.003 0.000 0.895 111 L CB 0.623 42.695 42.059 0.022 0.000 1.147 111 L HN 0.427 nan 8.230 nan 0.000 0.483 112 Q N 1.387 121.180 119.800 -0.012 0.000 2.378 112 Q HA 0.098 4.437 4.340 -0.001 0.000 0.216 112 Q C 0.107 176.094 176.000 -0.021 0.000 0.892 112 Q CA 0.217 56.009 55.803 -0.019 0.000 0.931 112 Q CB 0.826 29.551 28.738 -0.021 0.000 1.086 112 Q HN 0.849 nan 8.270 nan 0.000 0.528 113 S N -1.127 114.561 115.700 -0.020 0.000 2.611 113 S HA 0.583 5.052 4.470 -0.001 0.000 0.268 113 S C -1.449 173.132 174.600 -0.032 0.000 1.156 113 S CA -1.016 57.167 58.200 -0.029 0.000 0.817 113 S CB 0.952 64.128 63.200 -0.040 0.000 1.122 113 S HN 0.085 nan 8.310 nan 0.000 0.466 114 L N 0.881 122.071 121.223 -0.055 0.000 2.354 114 L HA 0.653 4.992 4.340 -0.001 0.000 0.269 114 L C -2.651 174.140 176.870 -0.131 0.000 1.005 114 L CA -2.390 52.395 54.840 -0.092 0.000 0.819 114 L CB 2.228 44.219 42.059 -0.113 0.000 1.311 114 L HN 0.499 nan 8.230 nan 0.000 0.423 115 P HA 0.133 nan 4.420 nan 0.000 0.275 115 P C -1.005 176.189 177.300 -0.177 0.000 1.228 115 P CA -0.369 62.641 63.100 -0.150 0.000 0.786 115 P CB 0.350 31.958 31.700 -0.154 0.000 0.927 116 N N 1.070 119.687 118.700 -0.138 0.000 2.458 116 N HA 0.223 4.962 4.740 -0.001 0.000 0.258 116 N C 1.217 176.644 175.510 -0.139 0.000 1.219 116 N CA 0.800 53.769 53.050 -0.135 0.000 0.902 116 N CB -0.098 38.329 38.487 -0.099 0.000 1.076 116 N HN 0.745 nan 8.380 nan 0.000 0.455 117 G N 0.367 109.082 108.800 -0.142 0.000 2.166 117 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.260 117 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.260 117 G C 0.870 175.690 174.900 -0.134 0.000 0.986 117 G CA 0.469 45.505 45.100 -0.106 0.000 0.683 117 G HN 0.525 nan 8.290 nan 0.000 0.527 118 V N -0.738 119.008 119.914 -0.280 0.000 2.453 118 V HA -0.076 4.043 4.120 -0.001 0.000 0.252 118 V C 2.049 178.013 176.094 -0.218 0.000 1.068 118 V CA 2.793 64.884 62.300 -0.348 0.000 1.070 118 V CB -0.334 31.116 31.823 -0.622 0.000 0.664 118 V HN 0.563 nan 8.190 nan 0.000 0.461 119 F N -0.877 119.146 119.950 0.122 0.000 2.653 119 F HA 0.264 4.790 4.527 -0.001 0.000 0.304 119 F C 1.662 177.512 175.800 0.084 0.000 1.092 119 F CA -0.117 57.950 58.000 0.113 0.000 1.279 119 F CB -0.013 39.053 39.000 0.111 0.000 1.044 119 F HN 0.134 nan 8.300 nan 0.000 0.564 120 D N 0.879 121.382 120.400 0.173 0.000 2.221 120 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 120 D C 1.932 178.299 176.300 0.113 0.000 0.982 120 D CA 1.189 55.263 54.000 0.123 0.000 0.857 120 D CB -0.029 40.808 40.800 0.061 0.000 0.934 120 D HN 0.102 nan 8.370 nan 0.000 0.475 121 K N -0.035 120.438 120.400 0.121 0.000 2.393 121 K HA 0.157 4.476 4.320 -0.001 0.000 0.193 121 K C 0.757 177.416 176.600 0.100 0.000 1.026 121 K CA -0.007 56.339 56.287 0.099 0.000 1.064 121 K CB 0.548 33.106 32.500 0.096 0.000 0.833 121 K HN 0.245 nan 8.250 nan 0.000 0.521 122 L N 2.606 123.903 121.223 0.123 0.000 2.934 122 L HA 0.082 4.421 4.340 -0.001 0.000 0.233 122 L C 1.513 178.416 176.870 0.055 0.000 1.358 122 L CA -0.150 54.736 54.840 0.078 0.000 1.233 122 L CB -0.516 41.587 42.059 0.073 0.000 1.594 122 L HN 0.091 nan 8.230 nan 0.000 0.439 123 T N -3.749 110.839 114.554 0.056 0.000 2.977 123 T HA -0.193 4.156 4.350 -0.001 0.000 0.271 123 T C 1.372 176.090 174.700 0.030 0.000 1.105 123 T CA 0.986 63.116 62.100 0.049 0.000 1.116 123 T CB -0.035 68.863 68.868 0.050 0.000 0.878 123 T HN 0.484 nan 8.240 nan 0.000 0.509 124 Q N 0.218 120.029 119.800 0.018 0.000 2.360 124 Q HA 0.344 4.683 4.340 -0.001 0.000 0.202 124 Q C 0.116 176.112 176.000 -0.007 0.000 0.915 124 Q CA -0.287 55.522 55.803 0.010 0.000 0.943 124 Q CB -0.023 28.722 28.738 0.011 0.000 1.064 124 Q HN 0.552 nan 8.270 nan 0.000 0.511 125 L N 1.696 122.902 121.223 -0.028 0.000 2.559 125 L HA -0.092 4.247 4.340 -0.001 0.000 0.274 125 L C 1.178 178.024 176.870 -0.040 0.000 1.205 125 L CA 0.302 55.102 54.840 -0.067 0.000 0.907 125 L CB 0.352 42.332 42.059 -0.131 0.000 1.153 125 L HN 0.054 nan 8.230 nan 0.000 0.490 126 K N 2.128 122.517 120.400 -0.020 0.000 2.350 126 K HA 0.194 4.513 4.320 -0.001 0.000 0.196 126 K C 0.122 176.739 176.600 0.028 0.000 1.084 126 K CA 0.443 56.739 56.287 0.016 0.000 0.967 126 K CB 0.586 33.111 32.500 0.041 0.000 0.950 126 K HN 0.516 nan 8.250 nan 0.000 0.512 127 E N 0.846 121.064 120.200 0.030 0.000 2.224 127 E HA 0.340 4.689 4.350 -0.001 0.000 0.265 127 E C -1.790 174.718 176.600 -0.153 0.000 0.878 127 E CA -0.603 55.828 56.400 0.053 0.000 0.759 127 E CB 1.289 31.157 29.700 0.281 0.000 1.164 127 E HN -0.134 nan 8.360 nan 0.000 0.414 128 L N 3.950 125.042 121.223 -0.217 0.000 2.406 128 L HA 0.677 5.016 4.340 -0.001 0.000 0.270 128 L C -1.539 175.147 176.870 -0.305 0.000 0.982 128 L CA -0.362 54.247 54.840 -0.384 0.000 0.843 128 L CB 1.463 43.239 42.059 -0.471 0.000 1.225 128 L HN 0.551 nan 8.230 nan 0.000 0.412 129 A N 5.751 128.361 122.820 -0.351 0.000 2.258 129 A HA 0.688 5.007 4.320 -0.001 0.000 0.316 129 A C -0.054 177.387 177.584 -0.238 0.000 1.279 129 A CA -0.310 51.565 52.037 -0.270 0.000 0.876 129 A CB 0.370 19.223 19.000 -0.245 0.000 1.170 129 A HN 0.838 nan 8.150 nan 0.000 0.520 130 L N 2.199 123.308 121.223 -0.189 0.000 3.069 130 L HA 0.144 4.483 4.340 -0.001 0.000 0.271 130 L C 0.621 177.382 176.870 -0.182 0.000 1.201 130 L CA -0.323 54.450 54.840 -0.112 0.000 1.015 130 L CB -0.135 41.935 42.059 0.020 0.000 1.371 130 L HN 0.901 nan 8.230 nan 0.000 0.574 131 N N -1.547 116.937 118.700 -0.361 0.000 2.399 131 N HA 0.066 4.805 4.740 -0.001 0.000 0.250 131 N C 0.173 175.425 175.510 -0.430 0.000 1.272 131 N CA 0.087 52.769 53.050 -0.614 0.000 0.928 131 N CB 0.211 37.805 38.487 -1.488 0.000 1.158 131 N HN 0.003 nan 8.380 nan 0.000 0.463 132 T N -1.040 113.283 114.554 -0.385 0.000 3.886 132 T HA -0.172 4.177 4.350 -0.001 0.000 0.371 132 T C -0.780 173.852 174.700 -0.112 0.000 0.760 132 T CA 0.499 62.489 62.100 -0.182 0.000 1.966 132 T CB -1.939 66.844 68.868 -0.142 0.000 1.793 132 T HN 0.749 nan 8.240 nan 0.000 0.798 133 N N 0.288 118.928 118.700 -0.100 0.000 3.369 133 N HA 0.401 5.140 4.740 -0.001 0.000 0.362 133 N C 0.337 175.818 175.510 -0.049 0.000 1.523 133 N CA -0.710 52.305 53.050 -0.058 0.000 0.684 133 N CB 0.926 39.386 38.487 -0.045 0.000 1.796 133 N HN 0.366 nan 8.380 nan 0.000 0.641 134 Q N 0.786 120.564 119.800 -0.036 0.000 2.129 134 Q HA 0.381 4.720 4.340 -0.001 0.000 0.274 134 Q C -0.618 175.359 176.000 -0.039 0.000 0.854 134 Q CA -0.147 55.634 55.803 -0.038 0.000 1.123 134 Q CB 0.631 29.353 28.738 -0.028 0.000 1.226 134 Q HN 0.333 nan 8.270 nan 0.000 0.454 135 L N 1.659 122.859 121.223 -0.038 0.000 2.584 135 L HA -0.060 4.279 4.340 -0.001 0.000 0.272 135 L C 1.362 178.204 176.870 -0.046 0.000 1.195 135 L CA 0.597 55.419 54.840 -0.029 0.000 0.920 135 L CB 0.375 42.430 42.059 -0.006 0.000 1.173 135 L HN 0.307 nan 8.230 nan 0.000 0.489 136 Q N 1.718 121.495 119.800 -0.038 0.000 2.354 136 Q HA 0.044 4.383 4.340 -0.001 0.000 0.203 136 Q C 0.266 176.246 176.000 -0.034 0.000 0.933 136 Q CA 0.546 56.324 55.803 -0.042 0.000 0.901 136 Q CB 0.529 29.247 28.738 -0.033 0.000 1.007 136 Q HN 0.861 nan 8.270 nan 0.000 0.495 137 S N -1.193 114.492 115.700 -0.025 0.000 2.615 137 S HA 0.510 4.979 4.470 -0.001 0.000 0.268 137 S C -1.454 173.135 174.600 -0.018 0.000 1.146 137 S CA -1.056 57.135 58.200 -0.015 0.000 0.818 137 S CB 0.786 63.971 63.200 -0.024 0.000 1.111 137 S HN 0.089 nan 8.310 nan 0.000 0.465 138 L N 1.116 122.322 121.223 -0.029 0.000 2.346 138 L HA 0.629 4.968 4.340 -0.001 0.000 0.274 138 L C -2.576 174.214 176.870 -0.132 0.000 1.007 138 L CA -2.374 52.420 54.840 -0.078 0.000 0.818 138 L CB 1.962 43.967 42.059 -0.090 0.000 1.284 138 L HN 0.493 nan 8.230 nan 0.000 0.424 139 P HA 0.074 nan 4.420 nan 0.000 0.271 139 P C -1.160 176.023 177.300 -0.196 0.000 1.218 139 P CA -0.424 62.578 63.100 -0.164 0.000 0.780 139 P CB 0.426 32.023 31.700 -0.172 0.000 0.901 140 D N 1.308 121.615 120.400 -0.155 0.000 2.488 140 D HA 0.217 4.856 4.640 -0.001 0.000 0.238 140 D C 1.602 177.803 176.300 -0.164 0.000 1.138 140 D CA 1.508 55.413 54.000 -0.158 0.000 0.873 140 D CB -0.074 40.654 40.800 -0.119 0.000 1.183 140 D HN 0.666 nan 8.370 nan 0.000 0.458 141 G N 1.301 109.996 108.800 -0.175 0.000 2.166 141 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 141 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 141 G C 1.181 175.990 174.900 -0.151 0.000 0.986 141 G CA 0.446 45.467 45.100 -0.133 0.000 0.683 141 G HN 0.527 nan 8.290 nan 0.000 0.527 142 V N -0.806 118.929 119.914 -0.297 0.000 2.568 142 V HA 0.003 4.122 4.120 -0.001 0.000 0.253 142 V C 1.993 177.984 176.094 -0.172 0.000 1.072 142 V CA 2.620 64.716 62.300 -0.341 0.000 1.084 142 V CB -0.342 31.147 31.823 -0.557 0.000 0.676 142 V HN 0.555 nan 8.190 nan 0.000 0.469 143 F N -1.082 118.940 119.950 0.120 0.000 2.653 143 F HA 0.243 4.770 4.527 -0.001 0.000 0.304 143 F C 1.654 177.509 175.800 0.093 0.000 1.092 143 F CA -0.255 57.825 58.000 0.133 0.000 1.279 143 F CB 0.117 39.195 39.000 0.130 0.000 1.044 143 F HN 0.133 nan 8.300 nan 0.000 0.564 144 D N 0.812 121.317 120.400 0.175 0.000 2.221 144 D HA -0.124 4.516 4.640 -0.001 0.000 0.204 144 D C 1.832 178.204 176.300 0.121 0.000 0.982 144 D CA 1.133 55.207 54.000 0.122 0.000 0.857 144 D CB -0.027 40.807 40.800 0.056 0.000 0.934 144 D HN 0.107 nan 8.370 nan 0.000 0.475 145 K N 0.071 120.552 120.400 0.135 0.000 2.404 145 K HA 0.171 4.490 4.320 -0.001 0.000 0.194 145 K C 0.791 177.460 176.600 0.115 0.000 1.023 145 K CA -0.023 56.332 56.287 0.112 0.000 1.094 145 K CB 0.502 33.067 32.500 0.108 0.000 0.841 145 K HN 0.243 nan 8.250 nan 0.000 0.523 146 L N 1.466 122.774 121.223 0.142 0.000 3.035 146 L HA 0.146 4.486 4.340 -0.001 0.000 0.232 146 L C 1.018 177.936 176.870 0.079 0.000 1.341 146 L CA -0.221 54.681 54.840 0.104 0.000 1.177 146 L CB -0.338 41.786 42.059 0.109 0.000 1.555 146 L HN -0.050 nan 8.230 nan 0.000 0.473 147 T N -0.469 114.131 114.554 0.077 0.000 2.778 147 T HA -0.228 4.121 4.350 -0.001 0.000 0.269 147 T C 1.758 176.487 174.700 0.049 0.000 1.050 147 T CA 1.680 63.821 62.100 0.067 0.000 1.137 147 T CB -0.071 68.833 68.868 0.060 0.000 0.860 147 T HN 0.512 nan 8.240 nan 0.000 0.468 148 Q N -0.228 119.595 119.800 0.039 0.000 2.451 148 Q HA 0.210 4.549 4.340 -0.001 0.000 0.206 148 Q C 0.314 176.324 176.000 0.018 0.000 0.947 148 Q CA -0.285 55.535 55.803 0.027 0.000 0.937 148 Q CB -0.029 28.723 28.738 0.025 0.000 1.025 148 Q HN 0.343 nan 8.270 nan 0.000 0.511 149 L N 1.467 122.695 121.223 0.008 0.000 2.525 149 L HA -0.100 4.239 4.340 -0.001 0.000 0.278 149 L C 0.741 177.613 176.870 0.002 0.000 1.218 149 L CA 1.110 55.941 54.840 -0.015 0.000 0.878 149 L CB 0.522 42.545 42.059 -0.060 0.000 1.127 149 L HN -0.054 nan 8.230 nan 0.000 0.492 150 K N 1.733 122.150 120.400 0.028 0.000 2.436 150 K HA 0.214 4.533 4.320 -0.001 0.000 0.198 150 K C -0.464 176.228 176.600 0.152 0.000 1.174 150 K CA -0.026 56.300 56.287 0.066 0.000 0.951 150 K CB 0.821 33.381 32.500 0.099 0.000 1.040 150 K HN 0.569 nan 8.250 nan 0.000 0.536 151 D N 0.962 121.461 120.400 0.164 0.000 2.788 151 D HA 0.266 4.905 4.640 -0.001 0.000 0.247 151 D C -1.822 174.558 176.300 0.133 0.000 1.236 151 D CA -0.583 53.590 54.000 0.288 0.000 0.898 151 D CB 1.431 42.432 40.800 0.336 0.000 1.401 151 D HN -0.137 nan 8.370 nan 0.000 0.549 152 L N 4.126 125.442 121.223 0.155 0.000 2.404 152 L HA 0.558 4.897 4.340 -0.001 0.000 0.272 152 L C -1.139 175.843 176.870 0.185 0.000 0.980 152 L CA -0.362 54.473 54.840 -0.007 0.000 0.836 152 L CB 1.323 43.240 42.059 -0.237 0.000 1.238 152 L HN 0.320 nan 8.230 nan 0.000 0.408 153 R N 6.228 126.775 120.500 0.079 0.000 2.310 153 R HA 0.510 4.849 4.340 -0.001 0.000 0.324 153 R C -0.298 176.007 176.300 0.009 0.000 0.955 153 R CA -0.468 55.700 56.100 0.113 0.000 0.830 153 R CB 1.361 31.543 30.300 -0.198 0.000 1.154 153 R HN 0.725 nan 8.270 nan 0.000 0.458 154 L N 2.949 124.256 121.223 0.139 0.000 3.135 154 L HA 0.205 4.544 4.340 -0.001 0.000 0.279 154 L C -0.032 176.873 176.870 0.058 0.000 1.200 154 L CA -0.565 54.334 54.840 0.098 0.000 1.016 154 L CB 0.117 42.325 42.059 0.248 0.000 1.391 154 L HN 0.566 nan 8.230 nan 0.000 0.588 155 Y N -0.488 119.802 120.300 -0.016 0.000 2.426 155 Y HA 0.262 4.811 4.550 -0.001 0.000 0.344 155 Y C 0.606 176.408 175.900 -0.163 0.000 1.256 155 Y CA -1.089 56.888 58.100 -0.205 0.000 1.451 155 Y CB 0.128 38.193 38.460 -0.659 0.000 1.342 155 Y HN 0.122 nan 8.280 nan 0.000 0.600 156 Q N 1.307 121.132 119.800 0.041 0.000 2.457 156 Q HA -0.275 4.064 4.340 -0.001 0.000 0.333 156 Q C -1.388 174.566 176.000 -0.076 0.000 1.448 156 Q CA 0.990 56.801 55.803 0.013 0.000 0.891 156 Q CB -1.728 27.065 28.738 0.091 0.000 1.142 156 Q HN 0.982 nan 8.270 nan 0.000 0.375 157 N N -0.789 117.854 118.700 -0.096 0.000 3.343 157 N HA 0.336 5.075 4.740 -0.001 0.000 0.330 157 N C -0.599 174.824 175.510 -0.146 0.000 1.560 157 N CA -0.817 52.167 53.050 -0.110 0.000 0.752 157 N CB 0.880 39.306 38.487 -0.102 0.000 1.863 157 N HN 0.030 nan 8.380 nan 0.000 0.636 158 Q N 0.828 120.543 119.800 -0.141 0.000 2.182 158 Q HA 0.346 4.685 4.340 -0.001 0.000 0.270 158 Q C -0.959 174.924 176.000 -0.196 0.000 0.861 158 Q CA -0.097 55.615 55.803 -0.151 0.000 1.098 158 Q CB 0.097 28.782 28.738 -0.090 0.000 1.188 158 Q HN 0.439 nan 8.270 nan 0.000 0.464 159 L N 0.905 121.941 121.223 -0.312 0.000 2.361 159 L HA 0.143 4.482 4.340 -0.001 0.000 0.278 159 L C 1.342 177.940 176.870 -0.452 0.000 1.113 159 L CA 0.203 54.836 54.840 -0.345 0.000 0.849 159 L CB 0.558 42.379 42.059 -0.397 0.000 1.155 159 L HN -0.032 nan 8.230 nan 0.000 0.452 160 K N 1.309 121.630 120.400 -0.132 0.000 2.334 160 K HA 0.097 4.417 4.320 -0.001 0.000 0.195 160 K C 0.369 177.137 176.600 0.280 0.000 1.045 160 K CA 0.275 56.573 56.287 0.018 0.000 1.004 160 K CB 0.514 33.033 32.500 0.032 0.000 0.837 160 K HN 0.764 nan 8.250 nan 0.000 0.510 161 S N -0.672 115.209 115.700 0.302 0.000 2.636 161 S HA 0.510 4.979 4.470 -0.001 0.000 0.268 161 S C -0.858 173.962 174.600 0.366 0.000 1.159 161 S CA -1.046 57.397 58.200 0.405 0.000 0.815 161 S CB 1.469 64.794 63.200 0.208 0.000 1.130 161 S HN -0.059 nan 8.310 nan 0.000 0.471 162 V N -2.275 117.801 119.914 0.269 0.000 3.001 162 V HA 0.863 4.982 4.120 -0.001 0.000 0.314 162 V C -3.170 172.916 176.094 -0.012 0.000 1.099 162 V CA -2.583 59.789 62.300 0.119 0.000 0.989 162 V CB 0.653 32.509 31.823 0.055 0.000 1.040 162 V HN 0.797 nan 8.190 nan 0.000 0.434 163 P HA 0.240 nan 4.420 nan 0.000 0.271 163 P C -0.823 176.274 177.300 -0.339 0.000 1.216 163 P CA 0.046 63.034 63.100 -0.187 0.000 0.776 163 P CB 0.201 31.774 31.700 -0.212 0.000 0.881 164 D N 1.738 121.935 120.400 -0.338 0.000 2.493 164 D HA 0.198 4.837 4.640 -0.001 0.000 0.240 164 D C 1.579 177.381 176.300 -0.832 0.000 1.142 164 D CA 1.536 55.168 54.000 -0.614 0.000 0.872 164 D CB 0.035 40.651 40.800 -0.307 0.000 1.173 164 D HN 0.677 nan 8.370 nan 0.000 0.467 165 G N 1.562 109.366 108.800 -1.660 0.000 2.155 165 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.257 165 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.257 165 G C 1.159 175.798 174.900 -0.436 0.000 0.983 165 G CA 0.320 44.926 45.100 -0.822 0.000 0.676 165 G HN 0.522 nan 8.290 nan 0.000 0.528 166 V N -0.640 118.927 119.914 -0.578 0.000 2.688 166 V HA 0.016 4.135 4.120 -0.001 0.000 0.256 166 V C 2.059 178.036 176.094 -0.196 0.000 1.084 166 V CA 2.559 64.612 62.300 -0.413 0.000 1.103 166 V CB -0.373 31.115 31.823 -0.559 0.000 0.688 166 V HN 0.540 nan 8.190 nan 0.000 0.480 167 F N -0.930 119.093 119.950 0.122 0.000 2.695 167 F HA 0.182 4.708 4.527 -0.001 0.000 0.303 167 F C 1.784 177.689 175.800 0.176 0.000 1.091 167 F CA -0.167 57.867 58.000 0.057 0.000 1.300 167 F CB -0.039 38.729 39.000 -0.387 0.000 1.071 167 F HN 0.146 nan 8.300 nan 0.000 0.578 168 D N 0.917 121.501 120.400 0.307 0.000 2.149 168 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 168 D C 2.186 178.620 176.300 0.222 0.000 1.001 168 D CA 1.270 55.430 54.000 0.268 0.000 0.849 168 D CB -0.108 40.784 40.800 0.155 0.000 0.939 168 D HN 0.136 nan 8.370 nan 0.000 0.449 169 R N -0.066 120.548 120.500 0.190 0.000 2.276 169 R HA 0.091 4.430 4.340 -0.001 0.000 0.203 169 R C 0.871 177.263 176.300 0.152 0.000 1.017 169 R CA 0.041 56.234 56.100 0.154 0.000 1.010 169 R CB -0.106 30.277 30.300 0.137 0.000 0.900 169 R HN 0.296 nan 8.270 nan 0.000 0.469 170 L N 2.451 123.784 121.223 0.184 0.000 2.672 170 L HA 0.078 4.417 4.340 -0.001 0.000 0.238 170 L C 1.292 178.236 176.870 0.125 0.000 1.392 170 L CA -0.066 54.853 54.840 0.133 0.000 1.238 170 L CB -0.372 41.755 42.059 0.113 0.000 1.548 170 L HN 0.054 nan 8.230 nan 0.000 0.423 171 T N -5.308 109.314 114.554 0.115 0.000 3.155 171 T HA -0.048 4.301 4.350 -0.001 0.000 0.264 171 T C 1.283 176.022 174.700 0.065 0.000 1.160 171 T CA 0.568 62.730 62.100 0.103 0.000 1.075 171 T CB 0.057 68.980 68.868 0.092 0.000 0.921 171 T HN 0.340 nan 8.240 nan 0.000 0.533 172 S N 0.186 115.913 115.700 0.045 0.000 2.730 172 S HA 0.388 4.857 4.470 -0.001 0.000 0.244 172 S C 0.012 174.607 174.600 -0.009 0.000 1.022 172 S CA -0.687 57.522 58.200 0.015 0.000 1.014 172 S CB 0.075 63.285 63.200 0.016 0.000 0.963 172 S HN 0.389 nan 8.310 nan 0.000 0.540 173 L N 2.711 123.933 121.223 -0.001 0.000 2.499 173 L HA 0.132 4.472 4.340 -0.001 0.000 0.273 173 L C 1.022 177.829 176.870 -0.104 0.000 1.195 173 L CA 1.115 55.937 54.840 -0.031 0.000 0.882 173 L CB 0.503 42.552 42.059 -0.016 0.000 1.133 173 L HN 0.193 nan 8.230 nan 0.000 0.483 174 Q N 3.788 123.470 119.800 -0.198 0.000 2.402 174 Q HA 0.171 4.510 4.340 -0.001 0.000 0.231 174 Q C -1.039 174.510 176.000 -0.751 0.000 0.888 174 Q CA 0.441 55.929 55.803 -0.525 0.000 0.938 174 Q CB 0.736 29.021 28.738 -0.756 0.000 1.086 174 Q HN 0.625 nan 8.270 nan 0.000 0.543 175 Y N -0.072 120.204 120.300 -0.039 0.000 2.433 175 Y HA 0.563 5.112 4.550 -0.002 0.000 0.337 175 Y C -0.834 175.007 175.900 -0.098 0.000 1.026 175 Y CA -0.862 57.148 58.100 -0.150 0.000 1.037 175 Y CB 1.886 40.284 38.460 -0.102 0.000 1.245 175 Y HN -0.092 nan 8.280 nan 0.000 0.443 176 I N 2.539 123.050 120.570 -0.097 0.000 2.686 176 I HA 0.478 4.647 4.170 -0.001 0.000 0.295 176 I C -1.801 174.288 176.117 -0.046 0.000 1.114 176 I CA -0.816 60.491 61.300 0.012 0.000 1.038 176 I CB 2.024 39.946 38.000 -0.130 0.000 1.238 176 I HN 0.660 nan 8.210 nan 0.000 0.420 177 W N 8.029 129.405 121.300 0.126 0.000 2.538 177 W HA 0.424 5.083 4.660 -0.002 0.000 0.322 177 W C -0.492 176.157 176.519 0.217 0.000 1.028 177 W CA -0.417 57.063 57.345 0.225 0.000 1.228 177 W CB 1.875 31.554 29.460 0.366 0.000 1.356 177 W HN 0.438 nan 8.180 nan 0.000 0.452 178 L N 2.343 123.818 121.223 0.419 0.000 3.086 178 L HA 0.032 4.371 4.340 -0.001 0.000 0.274 178 L C 0.816 178.011 176.870 0.541 0.000 1.184 178 L CA -0.313 54.809 54.840 0.470 0.000 1.002 178 L CB -0.088 42.192 42.059 0.369 0.000 1.383 178 L HN 0.412 nan 8.230 nan 0.000 0.582 179 H N -2.101 117.227 119.070 0.429 0.000 2.730 179 H HA 0.153 4.708 4.556 -0.001 0.000 0.376 179 H C -0.219 175.288 175.328 0.299 0.000 1.299 179 H CA -0.348 55.906 56.048 0.344 0.000 1.447 179 H CB 0.119 30.006 29.762 0.208 0.000 1.493 179 H HN -0.027 nan 8.280 nan 0.000 0.619 180 D N -0.316 120.272 120.400 0.314 0.000 2.699 180 D HA -0.200 4.439 4.640 -0.001 0.000 0.239 180 D C -1.007 175.287 176.300 -0.009 0.000 1.136 180 D CA 0.755 54.854 54.000 0.165 0.000 0.668 180 D CB -1.322 39.611 40.800 0.222 0.000 1.060 180 D HN 0.651 nan 8.370 nan 0.000 0.429 181 N N 0.107 118.719 118.700 -0.146 0.000 2.225 181 N HA 0.289 5.029 4.740 -0.001 0.000 0.298 181 N C -2.501 172.686 175.510 -0.538 0.000 1.076 181 N CA -1.183 51.550 53.050 -0.528 0.000 0.792 181 N CB 2.517 40.310 38.487 -1.157 0.000 1.498 181 N HN -0.172 nan 8.380 nan 0.000 0.474 182 P HA 0.093 nan 4.420 nan 0.000 0.225 182 P C -0.556 176.668 177.300 -0.127 0.000 1.768 182 P CA -0.253 62.734 63.100 -0.188 0.000 0.943 182 P CB -0.849 30.776 31.700 -0.124 0.000 1.936 183 W N 1.086 122.427 121.300 0.069 0.000 2.385 183 W HA -0.010 4.649 4.660 -0.002 0.000 0.336 183 W C 1.012 177.566 176.519 0.059 0.000 1.351 183 W CA -0.302 57.084 57.345 0.070 0.000 1.295 183 W CB 0.148 29.657 29.460 0.083 0.000 1.239 183 W HN 0.195 nan 8.180 nan 0.000 0.565 184 D N 3.858 124.447 120.400 0.314 0.000 2.380 184 D HA 0.128 4.767 4.640 -0.001 0.000 0.230 184 D C -0.166 176.246 176.300 0.186 0.000 1.154 184 D CA -0.415 53.700 54.000 0.192 0.000 0.859 184 D CB 0.663 41.548 40.800 0.142 0.000 1.045 184 D HN 0.364 nan 8.370 nan 0.000 0.495 185 c N 3.517 122.208 118.600 0.151 0.000 2.480 185 c HA 0.163 4.732 4.570 -0.001 0.000 0.317 185 c C 0.771 174.911 174.090 0.083 0.000 1.300 185 c CA -0.255 56.142 56.329 0.114 0.000 1.706 185 c CB -1.616 40.955 42.510 0.103 0.000 1.840 185 c HN 0.517 nan 8.230 nan 0.000 0.596 186 T N 0.928 115.531 114.554 0.081 0.000 2.901 186 T HA 0.153 4.502 4.350 -0.001 0.000 0.301 186 T C 0.346 175.081 174.700 0.059 0.000 1.012 186 T CA 0.203 62.341 62.100 0.062 0.000 1.135 186 T CB 0.429 69.332 68.868 0.057 0.000 0.936 186 T HN 0.426 nan 8.240 nan 0.000 0.539 187 c N 5.062 123.691 118.600 0.048 0.000 2.398 187 c HA 0.406 4.975 4.570 -0.001 0.000 0.364 187 c C -0.010 174.105 174.090 0.041 0.000 1.219 187 c CA -1.148 55.208 56.329 0.045 0.000 2.312 187 c CB 0.673 43.205 42.510 0.038 0.000 2.428 187 c HN 0.785 nan 8.230 nan 0.000 0.564 188 P HA 0.102 nan 4.420 nan 0.000 0.255 188 P C 1.291 178.626 177.300 0.059 0.000 1.248 188 P CA 0.628 63.756 63.100 0.047 0.000 0.807 188 P CB 0.047 31.771 31.700 0.042 0.000 1.150 189 G N 1.612 110.448 108.800 0.060 0.000 2.469 189 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 189 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 189 G C 1.286 176.242 174.900 0.093 0.000 1.150 189 G CA 0.523 45.666 45.100 0.073 0.000 0.763 189 G HN 0.312 nan 8.290 nan 0.000 0.561 190 I N 0.393 121.015 120.570 0.086 0.000 3.444 190 I HA 0.155 4.324 4.170 -0.001 0.000 0.287 190 I C 2.420 178.579 176.117 0.071 0.000 1.302 190 I CA 0.161 61.510 61.300 0.080 0.000 1.368 190 I CB -0.243 37.798 38.000 0.068 0.000 1.048 190 I HN 0.132 nan 8.210 nan 0.000 0.487 191 R N -0.367 120.184 120.500 0.086 0.000 2.096 191 R HA -0.292 4.047 4.340 -0.001 0.000 0.240 191 R C 2.319 178.688 176.300 0.115 0.000 1.139 191 R CA 2.317 58.469 56.100 0.087 0.000 0.952 191 R CB -0.705 29.649 30.300 0.090 0.000 0.854 191 R HN 0.469 nan 8.270 nan 0.000 0.436 192 Y N 0.961 121.294 120.300 0.055 0.000 2.128 192 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 192 Y C 1.990 177.971 175.900 0.136 0.000 1.154 192 Y CA 1.851 60.003 58.100 0.087 0.000 1.149 192 Y CB -0.530 37.958 38.460 0.047 0.000 0.976 192 Y HN 0.174 nan 8.280 nan 0.000 0.505 193 L N -0.364 120.820 121.223 -0.064 0.000 2.056 193 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 193 L C 2.735 179.554 176.870 -0.085 0.000 1.078 193 L CA 2.216 56.965 54.840 -0.152 0.000 0.749 193 L CB -1.305 40.653 42.059 -0.168 0.000 0.901 193 L HN 0.386 nan 8.230 nan 0.000 0.433 194 S N -0.822 114.843 115.700 -0.058 0.000 2.356 194 S HA -0.203 4.266 4.470 -0.001 0.000 0.223 194 S C 1.869 176.456 174.600 -0.022 0.000 1.032 194 S CA 1.513 59.691 58.200 -0.037 0.000 1.005 194 S CB -0.338 62.852 63.200 -0.018 0.000 0.867 194 S HN 0.629 nan 8.310 nan 0.000 0.449 195 E N -0.783 119.405 120.200 -0.020 0.000 2.106 195 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 195 E C 1.718 178.302 176.600 -0.027 0.000 0.984 195 E CA 1.177 57.563 56.400 -0.022 0.000 0.806 195 E CB -0.280 29.427 29.700 0.010 0.000 0.750 195 E HN 0.789 nan 8.360 nan 0.000 0.458 196 W N 1.600 122.767 121.300 -0.222 0.000 2.355 196 W HA -0.126 4.534 4.660 -0.001 0.000 0.309 196 W C 1.880 178.408 176.519 0.016 0.000 1.206 196 W CA 1.298 58.567 57.345 -0.126 0.000 1.284 196 W CB -0.121 29.116 29.460 -0.371 0.000 1.145 196 W HN -0.088 nan 8.180 nan 0.000 0.502 197 I N 0.867 121.544 120.570 0.178 0.000 2.226 197 I HA -0.353 3.817 4.170 -0.001 0.000 0.245 197 I C 2.122 178.162 176.117 -0.127 0.000 1.100 197 I CA 1.301 62.628 61.300 0.045 0.000 1.374 197 I CB -0.788 37.254 38.000 0.070 0.000 1.057 197 I HN 0.044 nan 8.210 nan 0.000 0.413 198 N N 1.170 119.804 118.700 -0.110 0.000 2.289 198 N HA -0.149 4.590 4.740 -0.001 0.000 0.184 198 N C 1.468 176.844 175.510 -0.224 0.000 1.016 198 N CA 1.182 54.150 53.050 -0.137 0.000 0.872 198 N CB -0.050 38.380 38.487 -0.094 0.000 0.973 198 N HN 0.456 nan 8.380 nan 0.000 0.433 199 K N -0.367 119.835 120.400 -0.331 0.000 2.404 199 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 199 K C -0.026 176.027 176.600 -0.910 0.000 1.023 199 K CA 0.350 56.316 56.287 -0.535 0.000 1.094 199 K CB 0.440 32.618 32.500 -0.538 0.000 0.841 199 K HN 0.280 nan 8.250 nan 0.000 0.523 200 H N -0.261 118.449 119.070 -0.600 0.000 2.779 200 H HA 0.086 4.641 4.556 -0.001 0.000 0.230 200 H C 0.985 176.053 175.328 -0.435 0.000 1.365 200 H CA -0.034 55.621 56.048 -0.655 0.000 1.086 200 H CB 0.785 29.776 29.762 -1.284 0.000 2.038 200 H HN 0.112 nan 8.280 nan 0.000 0.558 201 S N -0.052 115.504 115.700 -0.241 0.000 2.402 201 S HA -0.133 4.336 4.470 -0.001 0.000 0.233 201 S C 2.154 176.673 174.600 -0.136 0.000 1.030 201 S CA 1.341 59.445 58.200 -0.161 0.000 1.003 201 S CB -0.319 62.797 63.200 -0.140 0.000 0.813 201 S HN 0.491 nan 8.310 nan 0.000 0.477 202 G N 0.080 108.792 108.800 -0.148 0.000 2.985 202 G HA2 0.262 4.221 3.960 -0.001 0.000 0.209 202 G HA3 0.262 4.221 3.960 -0.001 0.000 0.209 202 G C 1.088 175.902 174.900 -0.143 0.000 1.165 202 G CA 0.396 45.418 45.100 -0.129 0.000 0.776 202 G HN 0.481 nan 8.290 nan 0.000 0.541 203 V N 0.387 120.211 119.914 -0.150 0.000 2.725 203 V HA 0.046 4.165 4.120 -0.001 0.000 0.247 203 V C 1.303 177.311 176.094 -0.143 0.000 1.058 203 V CA 0.275 62.484 62.300 -0.152 0.000 1.080 203 V CB 0.357 32.112 31.823 -0.113 0.000 0.713 203 V HN 0.079 nan 8.190 nan 0.000 0.465 204 V N 2.888 122.734 119.914 -0.113 0.000 2.508 204 V HA 0.267 4.386 4.120 -0.001 0.000 0.281 204 V C 0.326 176.276 176.094 -0.240 0.000 1.041 204 V CA -0.086 62.135 62.300 -0.130 0.000 1.016 204 V CB 0.520 32.324 31.823 -0.032 0.000 0.984 204 V HN 0.360 nan 8.190 nan 0.000 0.478 205 R N 3.624 123.839 120.500 -0.474 0.000 2.778 205 R HA 0.489 4.828 4.340 -0.001 0.000 0.277 205 R C -0.337 175.723 176.300 -0.400 0.000 0.977 205 R CA -0.739 55.012 56.100 -0.581 0.000 0.950 205 R CB 2.140 31.749 30.300 -1.151 0.000 1.165 205 R HN 0.870 nan 8.270 nan 0.000 0.474 206 N N -0.909 117.686 118.700 -0.176 0.000 2.604 206 N HA 0.138 4.877 4.740 -0.001 0.000 0.297 206 N C 0.412 175.894 175.510 -0.046 0.000 1.266 206 N CA -0.590 52.371 53.050 -0.147 0.000 0.961 206 N CB 0.210 38.588 38.487 -0.183 0.000 1.166 206 N HN 0.253 nan 8.380 nan 0.000 0.601 207 S N -0.330 115.148 115.700 -0.371 0.000 2.374 207 S HA -0.156 4.313 4.470 -0.001 0.000 0.227 207 S C 1.793 176.375 174.600 -0.031 0.000 1.037 207 S CA 1.714 59.791 58.200 -0.205 0.000 1.024 207 S CB -0.840 62.207 63.200 -0.255 0.000 0.861 207 S HN 0.785 nan 8.310 nan 0.000 0.456 208 A N 0.277 123.072 122.820 -0.042 0.000 2.121 208 A HA 0.365 4.684 4.320 -0.001 0.000 0.218 208 A C 1.855 179.466 177.584 0.046 0.000 1.154 208 A CA 1.336 53.371 52.037 -0.003 0.000 0.679 208 A CB -0.872 18.114 19.000 -0.024 0.000 0.795 208 A HN 1.089 nan 8.150 nan 0.000 0.458 209 G N -1.113 107.749 108.800 0.104 0.000 2.159 209 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.227 209 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.227 209 G C 0.407 175.331 174.900 0.040 0.000 0.986 209 G CA 0.656 45.847 45.100 0.152 0.000 0.651 209 G HN 1.565 nan 8.290 nan 0.000 0.523 210 S N -0.733 114.963 115.700 -0.007 0.000 2.687 210 S HA 0.728 5.197 4.470 -0.001 0.000 0.283 210 S C 0.385 174.942 174.600 -0.071 0.000 1.170 210 S CA -0.403 57.778 58.200 -0.030 0.000 1.008 210 S CB 2.400 65.583 63.200 -0.028 0.000 1.026 210 S HN 0.997 nan 8.310 nan 0.000 0.541 211 V N 1.513 121.391 119.914 -0.060 0.000 2.450 211 V HA 0.448 4.567 4.120 -0.001 0.000 0.281 211 V C 0.582 176.631 176.094 -0.075 0.000 1.019 211 V CA 0.618 62.871 62.300 -0.079 0.000 1.062 211 V CB -0.283 31.503 31.823 -0.062 0.000 0.979 211 V HN 1.115 nan 8.190 nan 0.000 0.477 212 A N 7.845 130.613 122.820 -0.087 0.000 3.156 212 A HA 0.579 4.898 4.320 -0.001 0.000 0.311 212 A C -1.389 176.167 177.584 -0.047 0.000 1.129 212 A CA -0.834 51.165 52.037 -0.063 0.000 0.809 212 A CB 0.953 19.912 19.000 -0.068 0.000 1.257 212 A HN 0.610 nan 8.150 nan 0.000 0.491 213 P HA -0.110 nan 4.420 nan 0.000 0.225 213 P C 0.136 177.431 177.300 -0.009 0.000 1.148 213 P CA 1.069 64.150 63.100 -0.032 0.000 0.779 213 P CB 0.326 31.994 31.700 -0.052 0.000 0.780 214 D N -0.432 119.965 120.400 -0.005 0.000 2.328 214 D HA -0.004 4.635 4.640 -0.001 0.000 0.221 214 D C 1.810 178.135 176.300 0.042 0.000 1.072 214 D CA 0.458 54.467 54.000 0.014 0.000 0.850 214 D CB 0.112 40.916 40.800 0.006 0.000 0.922 214 D HN 0.287 nan 8.370 nan 0.000 0.516 215 S N 0.184 115.915 115.700 0.051 0.000 2.447 215 S HA 0.014 4.484 4.470 -0.001 0.000 0.233 215 S C 1.291 176.014 174.600 0.204 0.000 1.006 215 S CA -0.081 58.176 58.200 0.095 0.000 0.957 215 S CB 0.013 63.251 63.200 0.063 0.000 0.773 215 S HN 0.171 nan 8.310 nan 0.000 0.507 216 A N 1.918 124.855 122.820 0.196 0.000 2.404 216 A HA 0.512 4.831 4.320 -0.001 0.000 0.273 216 A C 0.100 177.831 177.584 0.245 0.000 1.144 216 A CA -0.471 51.736 52.037 0.283 0.000 0.806 216 A CB 0.191 19.222 19.000 0.052 0.000 1.080 216 A HN 0.465 nan 8.150 nan 0.000 0.509 217 K N 1.723 122.353 120.400 0.382 0.000 2.259 217 K HA 0.415 4.734 4.320 -0.001 0.000 0.252 217 K C -1.001 175.800 176.600 0.334 0.000 0.936 217 K CA -0.604 55.849 56.287 0.277 0.000 0.810 217 K CB 1.837 34.457 32.500 0.199 0.000 1.143 217 K HN 0.706 nan 8.250 nan 0.000 0.427 218 c N 1.794 120.529 118.600 0.224 0.000 2.632 218 c HA 0.112 4.682 4.570 -0.001 0.000 0.415 218 c C 1.281 175.468 174.090 0.161 0.000 1.332 218 c CA -0.380 56.075 56.329 0.211 0.000 1.874 218 c CB 0.162 42.755 42.510 0.140 0.000 2.596 218 c HN 0.755 nan 8.230 nan 0.000 0.590 219 S N 2.182 117.973 115.700 0.152 0.000 2.572 219 S HA 0.461 4.930 4.470 -0.001 0.000 0.279 219 S C 1.221 175.869 174.600 0.079 0.000 1.341 219 S CA 1.070 59.327 58.200 0.094 0.000 1.043 219 S CB 0.213 63.455 63.200 0.071 0.000 0.887 219 S HN 1.681 nan 8.310 nan 0.000 0.516 220 G N 3.156 111.992 108.800 0.060 0.000 5.353 220 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.283 220 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.283 220 G C 1.409 176.339 174.900 0.050 0.000 1.457 220 G CA 0.958 46.089 45.100 0.051 0.000 0.951 220 G HN 1.232 nan 8.290 nan 0.000 0.731 221 S N 1.235 116.969 115.700 0.057 0.000 2.414 221 S HA 0.311 4.780 4.470 -0.001 0.000 0.227 221 S C 2.315 176.948 174.600 0.054 0.000 1.022 221 S CA 2.116 60.347 58.200 0.051 0.000 0.958 221 S CB -0.655 62.575 63.200 0.051 0.000 0.797 221 S HN 2.603 nan 8.310 nan 0.000 0.493 222 G N 1.005 109.847 108.800 0.069 0.000 2.179 222 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 222 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 222 G C 0.021 174.964 174.900 0.072 0.000 0.977 222 G CA 0.439 45.583 45.100 0.073 0.000 0.641 222 G HN 0.560 nan 8.290 nan 0.000 0.533 223 K N 0.942 121.382 120.400 0.067 0.000 2.258 223 K HA 0.363 4.682 4.320 -0.001 0.000 0.264 223 K C -2.420 174.221 176.600 0.069 0.000 1.007 223 K CA -1.532 54.789 56.287 0.057 0.000 0.941 223 K CB 0.497 33.025 32.500 0.046 0.000 0.966 223 K HN 0.046 nan 8.250 nan 0.000 0.480 224 P HA -0.054 nan 4.420 nan 0.000 0.268 224 P C 0.806 178.128 177.300 0.037 0.000 1.205 224 P CA -0.074 63.057 63.100 0.051 0.000 0.771 224 P CB 0.604 32.321 31.700 0.029 0.000 0.858 225 V N 4.200 124.129 119.914 0.024 0.000 2.324 225 V HA -0.276 3.843 4.120 -0.001 0.000 0.250 225 V C 2.258 178.335 176.094 -0.028 0.000 1.060 225 V CA 2.410 64.695 62.300 -0.024 0.000 1.042 225 V CB -1.134 30.590 31.823 -0.166 0.000 0.650 225 V HN 0.660 nan 8.190 nan 0.000 0.450 226 R N 1.259 121.742 120.500 -0.027 0.000 2.316 226 R HA -0.058 4.281 4.340 -0.001 0.000 0.202 226 R C 1.939 178.230 176.300 -0.016 0.000 1.029 226 R CA 1.303 57.388 56.100 -0.026 0.000 1.018 226 R CB -0.615 29.667 30.300 -0.030 0.000 0.888 226 R HN 0.587 nan 8.270 nan 0.000 0.471 227 S N 0.246 115.944 115.700 -0.004 0.000 2.558 227 S HA 0.155 4.624 4.470 -0.001 0.000 0.217 227 S C 0.780 175.383 174.600 0.006 0.000 0.975 227 S CA -0.430 57.771 58.200 0.001 0.000 0.912 227 S CB 0.087 63.292 63.200 0.009 0.000 0.776 227 S HN 0.178 nan 8.310 nan 0.000 0.526 228 I N 3.758 124.333 120.570 0.008 0.000 2.308 228 I HA 0.304 4.473 4.170 -0.001 0.000 0.293 228 I C -0.436 175.688 176.117 0.010 0.000 1.078 228 I CA -0.678 60.631 61.300 0.015 0.000 1.292 228 I CB 0.282 38.297 38.000 0.024 0.000 1.423 228 I HN 0.238 nan 8.210 nan 0.000 0.493 229 I N 6.244 126.820 120.570 0.010 0.000 2.337 229 I HA 0.189 4.358 4.170 -0.001 0.000 0.285 229 I C 0.352 176.478 176.117 0.015 0.000 1.041 229 I CA -0.417 60.889 61.300 0.009 0.000 1.199 229 I CB 0.770 38.772 38.000 0.003 0.000 1.370 229 I HN 0.450 nan 8.210 nan 0.000 0.470 230 c N 8.440 127.052 118.600 0.020 0.000 2.653 230 c HA 0.240 4.809 4.570 -0.001 0.000 0.421 230 c C -0.564 173.538 174.090 0.021 0.000 1.334 230 c CA -0.545 55.799 56.329 0.025 0.000 1.885 230 c CB -0.463 42.066 42.510 0.033 0.000 2.645 230 c HN 0.618 nan 8.230 nan 0.000 0.601 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.110 63.100 0.017 0.000 0.800 231 P CB 0.000 31.710 31.700 0.016 0.000 0.726