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 1euo_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcLREGSKDL GDLYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 D N 2.259 122.666 120.400 0.011 0.000 2.399 1 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 1 D C -0.270 176.043 176.300 0.022 0.000 1.133 1 D CA 0.180 54.188 54.000 0.013 0.000 0.890 1 D CB 0.816 41.623 40.800 0.012 0.000 1.201 1 D HN 0.528 nan 8.370 nan 0.000 0.432 2 c N 1.189 119.805 118.600 0.027 0.000 2.595 2 c HA 0.247 4.817 4.570 -0.000 0.000 0.384 2 c C 0.943 175.060 174.090 0.044 0.000 1.289 2 c CA -0.625 55.735 56.329 0.051 0.000 2.372 2 c CB 0.316 42.867 42.510 0.068 0.000 2.593 2 c HN 0.472 nan 8.230 nan 0.000 0.639 3 S N 1.232 116.962 115.700 0.050 0.000 2.568 3 S HA 0.149 4.619 4.470 -0.000 0.000 0.282 3 S C 1.284 175.863 174.600 -0.036 0.000 1.338 3 S CA -0.016 58.185 58.200 0.002 0.000 1.045 3 S CB 0.682 63.871 63.200 -0.017 0.000 0.873 3 S HN 0.951 nan 8.310 nan 0.000 0.516 4 T N -1.266 113.272 114.554 -0.028 0.000 3.060 4 T HA 0.071 4.421 4.350 -0.000 0.000 0.249 4 T C 0.422 175.095 174.700 -0.046 0.000 1.079 4 T CA -0.237 61.844 62.100 -0.031 0.000 1.013 4 T CB -0.175 68.684 68.868 -0.015 0.000 0.975 4 T HN 0.536 nan 8.240 nan 0.000 0.518 5 N N 2.505 121.174 118.700 -0.053 0.000 2.575 5 N HA 0.216 4.956 4.740 -0.000 0.000 0.275 5 N C -0.649 174.812 175.510 -0.082 0.000 1.202 5 N CA -0.162 52.858 53.050 -0.050 0.000 0.945 5 N CB 0.456 38.927 38.487 -0.027 0.000 1.247 5 N HN 0.420 nan 8.380 nan 0.000 0.510 6 I N 1.375 121.865 120.570 -0.133 0.000 2.339 6 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 6 I C 0.336 176.384 176.117 -0.116 0.000 0.994 6 I CA -0.575 60.612 61.300 -0.188 0.000 1.191 6 I CB 1.088 38.819 38.000 -0.448 0.000 1.343 6 I HN -0.020 nan 8.210 nan 0.000 0.458 7 S N 7.303 122.956 115.700 -0.077 0.000 2.549 7 S HA 0.768 5.238 4.470 -0.000 0.000 0.280 7 S C -2.841 171.735 174.600 -0.039 0.000 1.109 7 S CA -1.323 56.848 58.200 -0.049 0.000 0.905 7 S CB 2.371 65.553 63.200 -0.031 0.000 1.081 7 S HN 0.413 nan 8.310 nan 0.000 0.477 8 P HA 0.209 nan 4.420 nan 0.000 0.272 8 P C -0.897 176.392 177.300 -0.018 0.000 1.223 8 P CA -0.494 62.586 63.100 -0.034 0.000 0.784 8 P CB 0.521 32.201 31.700 -0.032 0.000 0.923 9 K N 2.315 122.705 120.400 -0.017 0.000 2.379 9 K HA 0.059 4.379 4.320 -0.000 0.000 0.284 9 K C 0.293 176.896 176.600 0.006 0.000 1.044 9 K CA -0.230 56.054 56.287 -0.004 0.000 0.974 9 K CB 0.257 32.755 32.500 -0.004 0.000 0.962 9 K HN 0.382 nan 8.250 nan 0.000 0.474 10 Q N 1.815 121.621 119.800 0.010 0.000 2.364 10 Q HA 0.076 4.416 4.340 -0.000 0.000 0.267 10 Q C 0.718 176.732 176.000 0.024 0.000 0.999 10 Q CA 1.195 57.008 55.803 0.018 0.000 0.886 10 Q CB 0.967 29.714 28.738 0.015 0.000 1.243 10 Q HN 1.063 nan 8.270 nan 0.000 0.415 11 G N 2.169 110.988 108.800 0.032 0.000 2.176 11 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 11 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 11 G C 0.126 175.054 174.900 0.047 0.000 0.979 11 G CA -0.278 44.845 45.100 0.038 0.000 0.641 11 G HN 0.503 nan 8.290 nan 0.000 0.530 12 L N 1.170 122.422 121.223 0.048 0.000 2.453 12 L HA 0.314 4.653 4.340 -0.000 0.000 0.272 12 L C 0.488 177.411 176.870 0.088 0.000 1.182 12 L CA -0.151 54.725 54.840 0.060 0.000 0.858 12 L CB 0.649 42.733 42.059 0.043 0.000 1.120 12 L HN 0.267 nan 8.230 nan 0.000 0.474 13 D N 2.875 123.337 120.400 0.104 0.000 2.347 13 D HA 0.092 4.732 4.640 -0.000 0.000 0.235 13 D C 0.919 177.326 176.300 0.179 0.000 1.149 13 D CA -0.228 53.848 54.000 0.126 0.000 0.850 13 D CB 1.017 41.882 40.800 0.108 0.000 1.061 13 D HN 0.328 nan 8.370 nan 0.000 0.487 14 K N 2.713 123.247 120.400 0.222 0.000 2.127 14 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 14 K C 1.825 178.651 176.600 0.376 0.000 1.047 14 K CA 1.501 58.005 56.287 0.361 0.000 0.927 14 K CB -0.117 32.634 32.500 0.419 0.000 0.716 14 K HN 0.552 nan 8.250 nan 0.000 0.450 15 A N 1.799 124.775 122.820 0.260 0.000 1.978 15 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 15 A C 1.806 179.510 177.584 0.201 0.000 1.170 15 A CA 1.496 53.659 52.037 0.209 0.000 0.636 15 A CB -0.217 18.864 19.000 0.134 0.000 0.810 15 A HN 0.165 nan 8.150 nan 0.000 0.448 16 K N -1.985 118.546 120.400 0.218 0.000 2.217 16 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 16 K C 1.784 178.607 176.600 0.372 0.000 1.051 16 K CA 1.349 57.785 56.287 0.249 0.000 0.952 16 K CB -0.272 32.365 32.500 0.228 0.000 0.736 16 K HN 0.705 nan 8.250 nan 0.000 0.453 17 Y N -0.017 120.404 120.300 0.203 0.000 2.343 17 Y HA 0.072 4.622 4.550 -0.000 0.000 0.294 17 Y C 0.643 176.635 175.900 0.154 0.000 1.122 17 Y CA 0.389 58.606 58.100 0.194 0.000 1.173 17 Y CB 0.256 38.612 38.460 -0.174 0.000 1.077 17 Y HN -0.207 nan 8.280 nan 0.000 0.542 18 F N 1.881 121.965 119.950 0.224 0.000 2.833 18 F HA 0.292 4.819 4.527 0.000 0.000 0.327 18 F C 0.217 176.003 175.800 -0.023 0.000 1.184 18 F CA -0.204 57.838 58.000 0.069 0.000 1.328 18 F CB -0.416 38.674 39.000 0.149 0.000 1.440 18 F HN -0.020 nan 8.300 nan 0.000 0.569 19 S N -1.144 114.552 115.700 -0.007 0.000 2.556 19 S HA 0.811 5.281 4.470 -0.000 0.000 0.271 19 S C -0.013 174.352 174.600 -0.393 0.000 1.135 19 S CA -0.275 57.841 58.200 -0.140 0.000 0.858 19 S CB 1.587 64.720 63.200 -0.111 0.000 1.114 19 S HN 0.956 nan 8.310 nan 0.000 0.468 20 G N 2.234 110.792 108.800 -0.404 0.000 2.601 20 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.261 20 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.261 20 G C -0.540 174.060 174.900 -0.501 0.000 1.289 20 G CA 0.411 45.197 45.100 -0.524 0.000 0.920 20 G HN 1.569 nan 8.290 nan 0.000 0.571 21 K N -1.569 118.531 120.400 -0.500 0.000 2.328 21 K HA 0.712 5.032 4.320 -0.000 0.000 0.246 21 K C -1.278 174.988 176.600 -0.557 0.000 0.955 21 K CA -1.195 54.794 56.287 -0.496 0.000 0.817 21 K CB 1.893 34.154 32.500 -0.398 0.000 1.208 21 K HN 0.579 nan 8.250 nan 0.000 0.432 22 W N 0.999 121.966 121.300 -0.555 0.000 2.666 22 W HA 0.411 5.071 4.660 -0.000 0.000 0.334 22 W C -1.062 175.183 176.519 -0.457 0.000 1.051 22 W CA -0.765 56.281 57.345 -0.498 0.000 1.224 22 W CB 1.475 30.473 29.460 -0.769 0.000 1.405 22 W HN 0.434 nan 8.180 nan 0.000 0.513 23 Y N 1.366 121.786 120.300 0.199 0.000 2.393 23 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 23 Y C 0.098 176.128 175.900 0.217 0.000 0.988 23 Y CA -1.239 56.943 58.100 0.136 0.000 1.078 23 Y CB 1.330 39.770 38.460 -0.032 0.000 1.203 23 Y HN -0.049 nan 8.280 nan 0.000 0.453 24 V N 3.124 123.283 119.914 0.409 0.000 2.427 24 V HA 0.044 4.164 4.120 -0.000 0.000 0.268 24 V C 0.854 177.142 176.094 0.323 0.000 1.046 24 V CA 0.515 63.025 62.300 0.349 0.000 0.970 24 V CB 0.683 32.692 31.823 0.311 0.000 1.001 24 V HN 1.077 nan 8.190 nan 0.000 0.476 25 T N 1.168 115.875 114.554 0.255 0.000 3.040 25 T HA 0.149 4.499 4.350 -0.000 0.000 0.252 25 T C 0.444 175.012 174.700 -0.220 0.000 1.064 25 T CA 0.409 62.540 62.100 0.051 0.000 1.110 25 T CB 0.041 68.952 68.868 0.071 0.000 0.921 25 T HN 0.680 nan 8.240 nan 0.000 0.480 26 H N 0.361 119.583 119.070 0.253 0.000 2.974 26 H HA 0.599 5.155 4.556 -0.000 0.000 0.366 26 H C -1.312 174.329 175.328 0.520 0.000 1.155 26 H CA -1.347 54.873 56.048 0.286 0.000 1.186 26 H CB 1.544 31.410 29.762 0.174 0.000 1.799 26 H HN 0.370 nan 8.280 nan 0.000 0.541 27 F N 0.780 121.019 119.950 0.482 0.000 2.613 27 F HA 0.675 5.202 4.527 -0.000 0.000 0.310 27 F C -2.206 173.562 175.800 -0.054 0.000 1.085 27 F CA -1.332 56.831 58.000 0.271 0.000 0.945 27 F CB 1.347 40.433 39.000 0.144 0.000 1.298 27 F HN 0.424 nan 8.300 nan 0.000 0.455 28 L N 3.083 124.270 121.223 -0.060 0.000 2.372 28 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 28 L C -1.607 175.290 176.870 0.044 0.000 0.989 28 L CA -0.079 54.562 54.840 -0.333 0.000 0.841 28 L CB 1.177 42.620 42.059 -1.028 0.000 1.225 28 L HN 0.770 nan 8.230 nan 0.000 0.414 29 D N 3.496 123.974 120.400 0.130 0.000 2.349 29 D HA 0.251 4.891 4.640 -0.000 0.000 0.232 29 D C 0.433 176.768 176.300 0.058 0.000 1.071 29 D CA -0.167 53.903 54.000 0.117 0.000 0.832 29 D CB 1.739 42.648 40.800 0.182 0.000 1.086 29 D HN 0.544 nan 8.370 nan 0.000 0.504 30 K N 1.645 122.075 120.400 0.051 0.000 2.459 30 K HA -0.026 4.294 4.320 -0.000 0.000 0.193 30 K C 0.134 176.753 176.600 0.031 0.000 1.030 30 K CA 0.093 56.404 56.287 0.041 0.000 1.026 30 K CB 0.352 32.890 32.500 0.065 0.000 0.809 30 K HN 0.319 nan 8.250 nan 0.000 0.504 31 D N 1.379 121.797 120.400 0.031 0.000 2.365 31 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 31 D C -1.739 174.578 176.300 0.028 0.000 1.190 31 D CA -2.295 51.720 54.000 0.024 0.000 0.867 31 D CB 1.384 42.194 40.800 0.016 0.000 1.050 31 D HN -0.025 nan 8.370 nan 0.000 0.491 32 P HA -0.088 nan 4.420 nan 0.000 0.242 32 P C 0.895 178.207 177.300 0.020 0.000 1.197 32 P CA 0.529 63.642 63.100 0.021 0.000 0.765 32 P CB 0.358 32.067 31.700 0.014 0.000 0.936 33 Q N 0.643 120.455 119.800 0.019 0.000 2.424 33 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 33 Q C 0.799 176.812 176.000 0.022 0.000 0.933 33 Q CA 0.002 55.815 55.803 0.016 0.000 0.929 33 Q CB 0.094 28.838 28.738 0.010 0.000 1.037 33 Q HN 0.127 nan 8.270 nan 0.000 0.511 34 V N -0.340 119.594 119.914 0.033 0.000 2.843 34 V HA 0.151 4.271 4.120 -0.000 0.000 0.305 34 V C 0.765 176.888 176.094 0.049 0.000 1.065 34 V CA 0.651 62.980 62.300 0.047 0.000 1.116 34 V CB 1.219 33.084 31.823 0.070 0.000 0.968 34 V HN 0.373 nan 8.190 nan 0.000 0.487 35 T N -0.667 113.915 114.554 0.048 0.000 3.174 35 T HA 0.215 4.565 4.350 -0.000 0.000 0.252 35 T C 0.381 175.099 174.700 0.030 0.000 0.984 35 T CA 0.145 62.264 62.100 0.032 0.000 1.113 35 T CB -0.124 68.751 68.868 0.011 0.000 1.088 35 T HN 0.656 nan 8.240 nan 0.000 0.442 36 D N 2.482 122.893 120.400 0.019 0.000 2.345 36 D HA 0.395 5.035 4.640 -0.000 0.000 0.247 36 D C -0.292 176.010 176.300 0.004 0.000 1.108 36 D CA 0.111 54.078 54.000 -0.056 0.000 0.894 36 D CB 1.054 41.756 40.800 -0.163 0.000 1.203 36 D HN 0.487 nan 8.370 nan 0.000 0.430 37 Q N 1.036 120.806 119.800 -0.050 0.000 2.282 37 Q HA 0.446 4.786 4.340 -0.000 0.000 0.260 37 Q C -0.964 174.980 176.000 -0.093 0.000 0.964 37 Q CA -0.688 55.185 55.803 0.117 0.000 0.880 37 Q CB 1.602 30.474 28.738 0.224 0.000 1.286 37 Q HN 0.414 nan 8.270 nan 0.000 0.445 38 Y N -0.332 119.923 120.300 -0.075 0.000 2.587 38 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 38 Y C -0.283 175.572 175.900 -0.075 0.000 1.065 38 Y CA -0.793 57.222 58.100 -0.141 0.000 1.126 38 Y CB 1.558 39.885 38.460 -0.223 0.000 1.279 38 Y HN 0.587 nan 8.280 nan 0.000 0.489 39 c N 0.853 119.531 118.600 0.129 0.000 2.435 39 c HA 0.822 5.392 4.570 -0.000 0.000 0.333 39 c C -0.119 174.002 174.090 0.052 0.000 1.202 39 c CA -0.741 55.662 56.329 0.125 0.000 1.830 39 c CB 1.171 43.688 42.510 0.011 0.000 2.326 39 c HN 0.741 nan 8.230 nan 0.000 0.507 40 S N 0.959 116.775 115.700 0.193 0.000 2.537 40 S HA 0.780 5.250 4.470 -0.000 0.000 0.270 40 S C -1.250 173.580 174.600 0.383 0.000 1.142 40 S CA -0.206 58.047 58.200 0.087 0.000 0.870 40 S CB 1.735 64.759 63.200 -0.294 0.000 1.112 40 S HN 0.929 nan 8.310 nan 0.000 0.466 41 S N 2.395 118.329 115.700 0.391 0.000 2.540 41 S HA 0.919 5.389 4.470 -0.000 0.000 0.275 41 S C -1.612 173.215 174.600 0.379 0.000 1.123 41 S CA -0.632 57.726 58.200 0.263 0.000 0.907 41 S CB 0.820 64.061 63.200 0.068 0.000 1.081 41 S HN 1.018 nan 8.310 nan 0.000 0.476 42 F N 0.035 120.016 119.950 0.051 0.000 2.713 42 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 42 F C -1.056 174.801 175.800 0.094 0.000 1.141 42 F CA -0.745 57.332 58.000 0.128 0.000 0.939 42 F CB 1.322 40.419 39.000 0.162 0.000 1.325 42 F HN 0.314 nan 8.300 nan 0.000 0.453 43 T N 3.293 117.939 114.554 0.152 0.000 2.991 43 T HA 0.456 4.806 4.350 -0.000 0.000 0.347 43 T C -3.047 171.748 174.700 0.159 0.000 1.122 43 T CA -1.141 60.953 62.100 -0.010 0.000 1.062 43 T CB 1.234 70.068 68.868 -0.058 0.000 1.043 43 T HN 0.452 nan 8.240 nan 0.000 0.491 44 P HA 0.538 nan 4.420 nan 0.000 0.296 44 P C -0.703 176.813 177.300 0.360 0.000 1.306 44 P CA -0.857 62.480 63.100 0.396 0.000 0.818 44 P CB 1.238 33.262 31.700 0.539 0.000 0.969 45 R N 1.838 122.483 120.500 0.241 0.000 2.807 45 R HA 0.607 4.947 4.340 -0.000 0.000 0.276 45 R C -0.223 175.931 176.300 -0.243 0.000 0.979 45 R CA -0.673 55.463 56.100 0.060 0.000 0.928 45 R CB 2.155 32.456 30.300 0.001 0.000 1.191 45 R HN 0.544 nan 8.270 nan 0.000 0.471 46 E N 0.624 120.587 120.200 -0.395 0.000 2.331 46 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 46 E C -1.626 174.803 176.600 -0.285 0.000 0.895 46 E CA -0.231 55.819 56.400 -0.583 0.000 0.753 46 E CB 2.295 31.250 29.700 -1.242 0.000 1.216 46 E HN 0.407 nan 8.360 nan 0.000 0.434 47 S N 3.378 118.946 115.700 -0.221 0.000 2.720 47 S HA 0.303 4.773 4.470 -0.000 0.000 0.278 47 S C -1.078 173.461 174.600 -0.101 0.000 1.172 47 S CA -0.347 57.778 58.200 -0.126 0.000 1.019 47 S CB 0.523 63.668 63.200 -0.091 0.000 1.049 47 S HN 0.636 nan 8.310 nan 0.000 0.483 48 D N 3.245 123.601 120.400 -0.073 0.000 2.751 48 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 48 D C 1.043 177.311 176.300 -0.054 0.000 1.149 48 D CA 2.575 56.546 54.000 -0.049 0.000 0.682 48 D CB -1.211 39.567 40.800 -0.037 0.000 1.068 48 D HN 1.441 nan 8.370 nan 0.000 0.429 49 G N -2.050 106.704 108.800 -0.077 0.000 2.176 49 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 49 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 49 G C 0.532 175.374 174.900 -0.096 0.000 0.979 49 G CA 0.452 45.513 45.100 -0.065 0.000 0.641 49 G HN 0.554 nan 8.290 nan 0.000 0.530 50 T N 1.088 115.568 114.554 -0.124 0.000 2.767 50 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 50 T C 0.179 174.751 174.700 -0.214 0.000 0.963 50 T CA -0.209 61.815 62.100 -0.128 0.000 1.019 50 T CB 2.306 71.121 68.868 -0.088 0.000 0.923 50 T HN 0.423 nan 8.240 nan 0.000 0.468 51 V N 4.173 123.949 119.914 -0.229 0.000 2.513 51 V HA 0.615 4.735 4.120 -0.000 0.000 0.299 51 V C 0.005 176.008 176.094 -0.150 0.000 1.035 51 V CA -0.758 61.354 62.300 -0.312 0.000 0.889 51 V CB 1.776 33.265 31.823 -0.557 0.000 0.988 51 V HN 0.737 nan 8.190 nan 0.000 0.440 52 K N 3.940 124.294 120.400 -0.077 0.000 2.513 52 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 52 K C -1.178 175.493 176.600 0.119 0.000 0.939 52 K CA -0.518 55.787 56.287 0.031 0.000 0.793 52 K CB 1.963 34.471 32.500 0.012 0.000 1.241 52 K HN 0.962 nan 8.250 nan 0.000 0.431 53 E N 2.228 122.552 120.200 0.207 0.000 2.366 53 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 53 E C -1.583 175.193 176.600 0.292 0.000 0.923 53 E CA -1.359 55.215 56.400 0.290 0.000 0.761 53 E CB 1.880 31.860 29.700 0.466 0.000 1.231 53 E HN 0.461 nan 8.360 nan 0.000 0.443 54 A N 2.941 125.918 122.820 0.262 0.000 2.260 54 A HA 0.554 4.874 4.320 -0.000 0.000 0.314 54 A C -0.944 176.938 177.584 0.496 0.000 1.257 54 A CA -0.639 51.568 52.037 0.283 0.000 0.871 54 A CB 0.056 19.005 19.000 -0.084 0.000 1.166 54 A HN 0.412 nan 8.150 nan 0.000 0.522 55 L N 1.855 123.423 121.223 0.576 0.000 2.334 55 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 55 L C -0.453 176.708 176.870 0.484 0.000 1.013 55 L CA -0.583 54.537 54.840 0.466 0.000 0.816 55 L CB 1.185 43.376 42.059 0.221 0.000 1.278 55 L HN 0.642 nan 8.230 nan 0.000 0.431 56 Y N 0.662 121.031 120.300 0.115 0.000 2.406 56 Y HA 0.640 5.190 4.550 -0.000 0.000 0.340 56 Y C -1.192 174.505 175.900 -0.337 0.000 0.975 56 Y CA -0.602 57.389 58.100 -0.182 0.000 1.056 56 Y CB 1.382 39.793 38.460 -0.082 0.000 1.210 56 Y HN 0.656 nan 8.280 nan 0.000 0.448 57 H N 4.731 122.970 119.070 -1.384 0.000 2.600 57 H HA 0.387 4.943 4.556 -0.000 0.000 0.357 57 H C -1.957 172.599 175.328 -1.288 0.000 1.106 57 H CA -0.692 54.597 56.048 -1.265 0.000 1.193 57 H CB 1.674 30.366 29.762 -1.783 0.000 1.594 57 H HN 0.638 nan 8.280 nan 0.000 0.526 58 Y N 2.832 122.720 120.300 -0.686 0.000 2.326 58 Y HA 0.266 4.816 4.550 -0.000 0.000 0.329 58 Y C -0.796 174.951 175.900 -0.255 0.000 0.973 58 Y CA -0.951 56.867 58.100 -0.469 0.000 1.162 58 Y CB 1.059 39.300 38.460 -0.365 0.000 1.147 58 Y HN 0.611 nan 8.280 nan 0.000 0.456 59 N N 4.806 123.008 118.700 -0.830 0.000 2.402 59 N HA 0.145 4.885 4.740 -0.000 0.000 0.252 59 N C 0.639 175.540 175.510 -1.014 0.000 1.118 59 N CA 0.738 53.156 53.050 -1.053 0.000 0.945 59 N CB 1.517 39.527 38.487 -0.794 0.000 1.147 59 N HN 0.956 nan 8.380 nan 0.000 0.495 60 A N 4.371 126.808 122.820 -0.640 0.000 2.019 60 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 60 A C 1.789 179.226 177.584 -0.244 0.000 1.164 60 A CA 1.367 53.231 52.037 -0.289 0.000 0.644 60 A CB -0.178 18.800 19.000 -0.036 0.000 0.805 60 A HN 0.719 nan 8.150 nan 0.000 0.449 61 N N -0.054 118.470 118.700 -0.292 0.000 2.148 61 N HA -0.042 4.698 4.740 -0.000 0.000 0.186 61 N C 1.321 176.717 175.510 -0.190 0.000 1.031 61 N CA 1.301 54.236 53.050 -0.192 0.000 0.848 61 N CB -0.074 38.310 38.487 -0.173 0.000 1.005 61 N HN 0.316 nan 8.380 nan 0.000 0.427 62 K N 1.367 121.615 120.400 -0.255 0.000 2.444 62 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 62 K C -0.127 176.346 176.600 -0.212 0.000 1.024 62 K CA 0.175 56.346 56.287 -0.194 0.000 1.077 62 K CB 0.157 32.554 32.500 -0.172 0.000 0.833 62 K HN 0.372 nan 8.250 nan 0.000 0.517 63 K N 0.891 121.094 120.400 -0.329 0.000 3.016 63 K HA -0.192 4.128 4.320 -0.000 0.000 0.262 63 K C -0.523 175.917 176.600 -0.267 0.000 1.043 63 K CA 1.498 57.601 56.287 -0.308 0.000 0.761 63 K CB -2.720 29.757 32.500 -0.039 0.000 1.230 63 K HN 0.288 nan 8.250 nan 0.000 0.485 64 T N -1.831 112.497 114.554 -0.377 0.000 2.942 64 T HA 0.731 5.081 4.350 -0.000 0.000 0.289 64 T C -0.102 174.477 174.700 -0.202 0.000 1.044 64 T CA -0.207 61.794 62.100 -0.166 0.000 1.023 64 T CB 2.045 70.870 68.868 -0.071 0.000 1.123 64 T HN 0.738 nan 8.240 nan 0.000 0.512 65 S N 0.466 116.151 115.700 -0.025 0.000 2.618 65 S HA 0.889 5.359 4.470 -0.000 0.000 0.277 65 S C -1.191 173.391 174.600 -0.030 0.000 1.138 65 S CA -1.108 56.998 58.200 -0.157 0.000 0.844 65 S CB 1.400 64.522 63.200 -0.131 0.000 1.127 65 S HN 1.210 nan 8.310 nan 0.000 0.474 66 F N -1.529 118.207 119.950 -0.356 0.000 2.645 66 F HA 0.858 5.385 4.527 -0.000 0.000 0.310 66 F C -2.058 173.518 175.800 -0.374 0.000 1.102 66 F CA -1.447 56.423 58.000 -0.216 0.000 0.952 66 F CB 0.697 39.620 39.000 -0.129 0.000 1.326 66 F HN 0.589 nan 8.300 nan 0.000 0.456 67 Y N 0.696 121.075 120.300 0.132 0.000 2.524 67 Y HA 0.690 5.240 4.550 -0.000 0.000 0.344 67 Y C -0.666 175.372 175.900 0.230 0.000 1.012 67 Y CA -1.096 57.016 58.100 0.019 0.000 1.068 67 Y CB 2.261 40.547 38.460 -0.291 0.000 1.249 67 Y HN 0.726 nan 8.280 nan 0.000 0.468 68 N N 0.830 119.809 118.700 0.465 0.000 2.610 68 N HA 0.631 5.371 4.740 -0.000 0.000 0.264 68 N C -2.086 173.700 175.510 0.460 0.000 1.348 68 N CA -0.722 52.580 53.050 0.418 0.000 0.819 68 N CB 2.190 40.864 38.487 0.313 0.000 1.521 68 N HN 0.321 nan 8.380 nan 0.000 0.497 69 I N 1.099 121.903 120.570 0.390 0.000 2.468 69 I HA 0.454 4.624 4.170 -0.000 0.000 0.285 69 I C 0.031 176.358 176.117 0.350 0.000 1.039 69 I CA -0.333 61.170 61.300 0.337 0.000 1.074 69 I CB 0.951 39.104 38.000 0.255 0.000 1.228 69 I HN 0.621 nan 8.210 nan 0.000 0.436 70 G N 5.168 114.195 108.800 0.378 0.000 2.389 70 G HA2 0.616 4.576 3.960 -0.000 0.000 0.328 70 G HA3 0.616 4.576 3.960 -0.000 0.000 0.328 70 G C -0.724 174.330 174.900 0.257 0.000 1.133 70 G CA -0.260 45.097 45.100 0.429 0.000 0.891 70 G HN 0.568 nan 8.290 nan 0.000 0.485 71 E N 0.050 120.353 120.200 0.171 0.000 2.275 71 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 71 E C -0.272 176.342 176.600 0.025 0.000 0.882 71 E CA -0.581 55.863 56.400 0.073 0.000 0.758 71 E CB 2.350 32.086 29.700 0.059 0.000 1.195 71 E HN 0.751 nan 8.360 nan 0.000 0.419 72 G N 2.166 110.955 108.800 -0.017 0.000 2.706 72 G HA2 0.493 4.453 3.960 -0.000 0.000 0.307 72 G HA3 0.493 4.453 3.960 -0.000 0.000 0.307 72 G C -1.357 173.524 174.900 -0.031 0.000 1.307 72 G CA -0.574 44.522 45.100 -0.007 0.000 0.790 72 G HN 0.250 nan 8.290 nan 0.000 0.503 73 K N -0.031 120.379 120.400 0.017 0.000 2.371 73 K HA 0.502 4.822 4.320 -0.000 0.000 0.251 73 K C -0.621 176.027 176.600 0.079 0.000 0.934 73 K CA -0.684 55.610 56.287 0.012 0.000 0.798 73 K CB 2.648 35.156 32.500 0.014 0.000 1.204 73 K HN 0.270 nan 8.250 nan 0.000 0.427 74 L N 3.370 124.629 121.223 0.061 0.000 2.410 74 L HA 0.066 4.406 4.340 -0.000 0.000 0.273 74 L C 0.698 177.637 176.870 0.115 0.000 1.152 74 L CA 0.040 54.965 54.840 0.142 0.000 0.855 74 L CB 0.476 42.603 42.059 0.113 0.000 1.129 74 L HN 0.517 nan 8.230 nan 0.000 0.463 75 E N 1.838 122.118 120.200 0.133 0.000 2.409 75 E HA 0.020 4.370 4.350 -0.000 0.000 0.257 75 E C 0.679 177.321 176.600 0.071 0.000 1.150 75 E CA -0.014 56.436 56.400 0.083 0.000 0.942 75 E CB 1.086 30.828 29.700 0.069 0.000 0.979 75 E HN 0.533 nan 8.360 nan 0.000 0.447 76 S N 0.573 116.302 115.700 0.050 0.000 2.395 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 76 S C 1.916 176.541 174.600 0.043 0.000 1.027 76 S CA 1.115 59.341 58.200 0.043 0.000 0.965 76 S CB -0.029 63.190 63.200 0.031 0.000 0.812 76 S HN 0.601 nan 8.310 nan 0.000 0.482 77 S N 1.036 116.758 115.700 0.037 0.000 2.426 77 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 77 S C 1.180 175.802 174.600 0.038 0.000 1.040 77 S CA 1.138 59.356 58.200 0.030 0.000 1.094 77 S CB -1.011 62.202 63.200 0.021 0.000 1.072 77 S HN 0.560 nan 8.310 nan 0.000 0.415 78 G N -0.312 108.514 108.800 0.044 0.000 2.976 78 G HA2 0.568 4.528 3.960 -0.000 0.000 0.276 78 G HA3 0.568 4.528 3.960 -0.000 0.000 0.276 78 G C -1.236 173.711 174.900 0.078 0.000 1.207 78 G CA -0.896 44.234 45.100 0.051 0.000 0.803 78 G HN 0.407 nan 8.290 nan 0.000 0.572 79 L N 1.887 123.145 121.223 0.059 0.000 2.415 79 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 79 L C 0.102 176.982 176.870 0.017 0.000 1.244 79 L CA 0.326 55.210 54.840 0.073 0.000 1.113 79 L CB -0.282 41.755 42.059 -0.036 0.000 1.352 79 L HN 0.543 nan 8.230 nan 0.000 0.433 80 Q N 3.569 123.429 119.800 0.101 0.000 2.320 80 Q HA 0.449 4.789 4.340 -0.000 0.000 0.272 80 Q C -1.913 174.174 176.000 0.146 0.000 1.023 80 Q CA -0.733 55.071 55.803 0.002 0.000 0.855 80 Q CB 2.505 31.228 28.738 -0.025 0.000 1.367 80 Q HN 0.369 nan 8.270 nan 0.000 0.406 81 Y N -1.558 118.769 120.300 0.046 0.000 2.552 81 Y HA 0.630 5.179 4.550 -0.000 0.000 0.337 81 Y C -1.345 174.539 175.900 -0.027 0.000 1.094 81 Y CA -0.948 57.173 58.100 0.035 0.000 1.028 81 Y CB 1.731 40.246 38.460 0.091 0.000 1.321 81 Y HN 0.340 nan 8.280 nan 0.000 0.456 82 T N 2.864 117.483 114.554 0.107 0.000 2.758 82 T HA 0.825 5.175 4.350 -0.000 0.000 0.285 82 T C -0.387 174.289 174.700 -0.041 0.000 0.981 82 T CA -0.265 61.819 62.100 -0.026 0.000 0.965 82 T CB 0.820 69.677 68.868 -0.018 0.000 0.927 82 T HN 0.959 nan 8.240 nan 0.000 0.448 83 A N 3.586 126.246 122.820 -0.266 0.000 2.384 83 A HA 0.868 5.188 4.320 -0.000 0.000 0.312 83 A C -0.527 176.949 177.584 -0.180 0.000 1.113 83 A CA -0.899 50.995 52.037 -0.238 0.000 0.779 83 A CB 1.305 20.129 19.000 -0.292 0.000 1.307 83 A HN 0.648 nan 8.150 nan 0.000 0.436 84 K N -0.239 120.150 120.400 -0.018 0.000 2.123 84 K HA 0.677 4.997 4.320 -0.000 0.000 0.248 84 K C -1.455 175.254 176.600 0.181 0.000 0.969 84 K CA -0.151 56.146 56.287 0.017 0.000 0.882 84 K CB 1.339 33.813 32.500 -0.044 0.000 1.080 84 K HN 0.660 nan 8.250 nan 0.000 0.441 85 Y N -1.340 119.052 120.300 0.154 0.000 2.504 85 Y HA 0.500 5.050 4.550 0.000 0.000 0.344 85 Y C -0.912 175.071 175.900 0.139 0.000 1.023 85 Y CA -1.393 56.829 58.100 0.203 0.000 1.020 85 Y CB 0.970 39.618 38.460 0.314 0.000 1.282 85 Y HN 0.440 nan 8.280 nan 0.000 0.454 86 K N 0.569 121.129 120.400 0.266 0.000 2.185 86 K HA 0.801 5.121 4.320 -0.000 0.000 0.240 86 K C -1.073 175.686 176.600 0.266 0.000 0.983 86 K CA -0.847 55.550 56.287 0.183 0.000 0.873 86 K CB 1.821 34.399 32.500 0.130 0.000 1.118 86 K HN 0.661 nan 8.250 nan 0.000 0.441 87 T N 1.297 115.971 114.554 0.200 0.000 2.795 87 T HA 0.418 4.768 4.350 -0.000 0.000 0.282 87 T C -0.270 174.544 174.700 0.190 0.000 0.980 87 T CA -0.781 61.445 62.100 0.210 0.000 1.012 87 T CB 1.098 70.054 68.868 0.146 0.000 0.936 87 T HN 0.551 nan 8.240 nan 0.000 0.457 88 V N 0.309 120.366 119.914 0.238 0.000 3.141 88 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 88 V C -0.637 175.554 176.094 0.163 0.000 1.157 88 V CA -1.314 61.106 62.300 0.200 0.000 1.041 88 V CB 2.091 34.064 31.823 0.251 0.000 1.071 88 V HN 0.802 nan 8.190 nan 0.000 0.441 89 D N 0.856 121.294 120.400 0.063 0.000 2.506 89 D HA 0.218 4.858 4.640 -0.000 0.000 0.272 89 D C 0.985 177.055 176.300 -0.382 0.000 1.214 89 D CA -0.204 53.754 54.000 -0.069 0.000 1.067 89 D CB 0.702 41.489 40.800 -0.023 0.000 1.117 89 D HN 0.820 nan 8.370 nan 0.000 0.578 90 K N -0.736 119.290 120.400 -0.624 0.000 2.442 90 K HA -0.101 4.219 4.320 -0.000 0.000 0.198 90 K C 0.872 177.373 176.600 -0.165 0.000 1.042 90 K CA 0.827 56.608 56.287 -0.844 0.000 0.958 90 K CB -0.089 32.115 32.500 -0.494 0.000 0.766 90 K HN 0.058 nan 8.250 nan 0.000 0.474 91 K N 0.927 121.288 120.400 -0.064 0.000 2.358 91 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 91 K C -0.348 176.292 176.600 0.067 0.000 1.025 91 K CA 0.008 56.310 56.287 0.025 0.000 1.104 91 K CB 0.447 32.952 32.500 0.009 0.000 0.855 91 K HN 0.140 nan 8.250 nan 0.000 0.531 92 K N -1.521 118.958 120.400 0.133 0.000 3.391 92 K HA -0.186 4.134 4.320 -0.000 0.000 0.307 92 K C -0.409 176.255 176.600 0.106 0.000 1.304 92 K CA 0.701 57.088 56.287 0.167 0.000 0.904 92 K CB -2.179 30.370 32.500 0.082 0.000 1.293 92 K HN 0.258 nan 8.250 nan 0.000 0.470 93 A N 1.051 123.917 122.820 0.077 0.000 2.354 93 A HA 0.457 4.777 4.320 -0.000 0.000 0.269 93 A C 0.654 178.284 177.584 0.077 0.000 1.109 93 A CA -0.406 51.668 52.037 0.061 0.000 0.800 93 A CB 0.753 19.777 19.000 0.041 0.000 1.045 93 A HN 0.093 nan 8.150 nan 0.000 0.489 94 V N 4.323 124.279 119.914 0.070 0.000 2.446 94 V HA 0.008 4.128 4.120 -0.000 0.000 0.276 94 V C 1.153 177.286 176.094 0.065 0.000 1.030 94 V CA 0.438 62.784 62.300 0.077 0.000 1.033 94 V CB 0.263 32.124 31.823 0.063 0.000 0.993 94 V HN 0.857 nan 8.190 nan 0.000 0.477 95 L N 3.822 125.090 121.223 0.076 0.000 2.298 95 L HA 0.272 4.612 4.340 -0.000 0.000 0.209 95 L C 0.866 177.766 176.870 0.049 0.000 1.084 95 L CA 0.812 55.688 54.840 0.060 0.000 0.816 95 L CB 0.022 42.123 42.059 0.069 0.000 0.967 95 L HN 0.515 nan 8.230 nan 0.000 0.460 96 K N 0.205 120.640 120.400 0.058 0.000 2.535 96 K HA 0.271 4.591 4.320 -0.000 0.000 0.251 96 K C -0.849 175.775 176.600 0.040 0.000 0.942 96 K CA -0.666 55.645 56.287 0.040 0.000 0.798 96 K CB 2.697 35.218 32.500 0.034 0.000 1.267 96 K HN -0.190 nan 8.250 nan 0.000 0.434 97 E N 0.866 121.077 120.200 0.019 0.000 2.391 97 E HA 0.162 4.512 4.350 -0.000 0.000 0.255 97 E C -0.166 176.423 176.600 -0.018 0.000 1.187 97 E CA -0.142 56.264 56.400 0.010 0.000 0.941 97 E CB 0.678 30.378 29.700 0.000 0.000 1.010 97 E HN 0.670 nan 8.360 nan 0.000 0.458 98 A N 1.538 124.336 122.820 -0.037 0.000 2.450 98 A HA 0.027 4.347 4.320 -0.000 0.000 0.255 98 A C 0.080 177.585 177.584 -0.131 0.000 1.096 98 A CA -0.288 51.679 52.037 -0.116 0.000 0.778 98 A CB 0.155 19.094 19.000 -0.102 0.000 1.031 98 A HN 0.397 nan 8.150 nan 0.000 0.494 99 D N 2.070 122.352 120.400 -0.197 0.000 2.339 99 D HA 0.153 4.793 4.640 -0.000 0.000 0.241 99 D C 0.908 177.120 176.300 -0.147 0.000 1.183 99 D CA -0.141 53.772 54.000 -0.145 0.000 0.859 99 D CB 1.047 41.766 40.800 -0.135 0.000 1.067 99 D HN 0.547 nan 8.370 nan 0.000 0.484 100 E N 2.887 123.031 120.200 -0.093 0.000 2.273 100 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 100 E C 1.626 178.189 176.600 -0.063 0.000 1.002 100 E CA 1.210 57.566 56.400 -0.072 0.000 0.828 100 E CB 0.030 29.702 29.700 -0.046 0.000 0.747 100 E HN 0.652 nan 8.360 nan 0.000 0.491 101 K N -0.804 119.560 120.400 -0.061 0.000 2.400 101 K HA 0.056 4.376 4.320 -0.000 0.000 0.194 101 K C 0.005 176.585 176.600 -0.034 0.000 1.033 101 K CA 0.274 56.538 56.287 -0.039 0.000 1.021 101 K CB 0.096 32.578 32.500 -0.030 0.000 0.808 101 K HN -0.025 nan 8.250 nan 0.000 0.505 102 N N 0.825 119.483 118.700 -0.070 0.000 2.456 102 N HA 0.227 4.967 4.740 -0.000 0.000 0.296 102 N C -1.210 174.300 175.510 0.000 0.000 1.102 102 N CA -0.578 52.454 53.050 -0.030 0.000 0.924 102 N CB 1.690 40.122 38.487 -0.091 0.000 1.186 102 N HN 0.294 nan 8.380 nan 0.000 0.492 103 S N 0.193 115.998 115.700 0.175 0.000 2.615 103 S HA 0.500 4.970 4.470 -0.000 0.000 0.268 103 S C -1.863 172.932 174.600 0.325 0.000 1.146 103 S CA -1.014 57.316 58.200 0.216 0.000 0.818 103 S CB 0.936 64.168 63.200 0.054 0.000 1.111 103 S HN 0.642 nan 8.310 nan 0.000 0.465 104 Y N -1.327 119.072 120.300 0.164 0.000 2.504 104 Y HA 0.813 5.363 4.550 0.000 0.000 0.344 104 Y C -0.997 174.914 175.900 0.019 0.000 1.023 104 Y CA -0.926 57.205 58.100 0.053 0.000 1.020 104 Y CB 1.517 39.971 38.460 -0.010 0.000 1.282 104 Y HN 0.644 nan 8.280 nan 0.000 0.454 105 T N 5.737 120.326 114.554 0.059 0.000 2.772 105 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 105 T C -0.968 173.683 174.700 -0.083 0.000 0.994 105 T CA -0.473 61.591 62.100 -0.060 0.000 0.951 105 T CB 0.829 69.679 68.868 -0.029 0.000 0.933 105 T HN 0.798 nan 8.240 nan 0.000 0.447 106 L N 3.816 124.863 121.223 -0.293 0.000 2.282 106 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 106 L C -0.530 176.086 176.870 -0.423 0.000 1.033 106 L CA -0.223 54.396 54.840 -0.369 0.000 0.807 106 L CB 1.117 42.872 42.059 -0.506 0.000 1.209 106 L HN 0.568 nan 8.230 nan 0.000 0.423 107 T N 4.069 118.491 114.554 -0.220 0.000 2.809 107 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 107 T C -0.467 174.127 174.700 -0.176 0.000 0.992 107 T CA -0.396 61.601 62.100 -0.172 0.000 0.957 107 T CB 1.640 70.465 68.868 -0.073 0.000 0.942 107 T HN 0.269 nan 8.240 nan 0.000 0.439 108 V N 5.379 125.146 119.914 -0.244 0.000 2.408 108 V HA 0.227 4.347 4.120 -0.000 0.000 0.267 108 V C 1.055 177.074 176.094 -0.126 0.000 1.047 108 V CA -0.191 61.949 62.300 -0.267 0.000 0.937 108 V CB 0.660 32.203 31.823 -0.467 0.000 0.999 108 V HN 0.860 nan 8.190 nan 0.000 0.472 109 L N 2.576 123.759 121.223 -0.067 0.000 2.463 109 L HA 0.387 4.727 4.340 -0.000 0.000 0.219 109 L C 0.667 177.525 176.870 -0.019 0.000 1.088 109 L CA 0.509 55.340 54.840 -0.016 0.000 0.849 109 L CB 0.295 42.382 42.059 0.046 0.000 1.012 109 L HN 0.687 nan 8.230 nan 0.000 0.468 110 E N -0.284 119.894 120.200 -0.036 0.000 2.388 110 E HA 0.666 5.016 4.350 -0.000 0.000 0.282 110 E C -1.845 174.740 176.600 -0.024 0.000 1.026 110 E CA -0.272 56.115 56.400 -0.020 0.000 0.820 110 E CB 1.967 31.659 29.700 -0.013 0.000 1.226 110 E HN 0.043 nan 8.360 nan 0.000 0.432 111 A N 3.092 125.926 122.820 0.023 0.000 2.530 111 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 111 A C -1.563 176.098 177.584 0.127 0.000 1.059 111 A CA -0.395 51.688 52.037 0.077 0.000 0.782 111 A CB 0.811 19.894 19.000 0.138 0.000 1.301 111 A HN 0.650 nan 8.150 nan 0.000 0.394 112 D N 0.241 120.736 120.400 0.159 0.000 2.784 112 D HA 0.443 5.083 4.640 -0.000 0.000 0.256 112 D C -0.056 176.374 176.300 0.216 0.000 1.129 112 D CA -0.249 53.843 54.000 0.154 0.000 1.102 112 D CB 0.239 41.100 40.800 0.103 0.000 1.330 112 D HN 0.128 nan 8.370 nan 0.000 0.626 113 D N -1.233 119.268 120.400 0.169 0.000 2.312 113 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 113 D C 1.317 177.765 176.300 0.246 0.000 0.964 113 D CA 1.474 55.583 54.000 0.183 0.000 0.877 113 D CB 0.104 40.969 40.800 0.108 0.000 0.924 113 D HN 0.391 nan 8.370 nan 0.000 0.515 114 S N -1.636 114.191 115.700 0.212 0.000 2.593 114 S HA 0.189 4.658 4.470 -0.000 0.000 0.235 114 S C 0.763 175.481 174.600 0.197 0.000 1.059 114 S CA -0.302 58.019 58.200 0.202 0.000 0.953 114 S CB 0.852 64.133 63.200 0.134 0.000 0.897 114 S HN -0.002 nan 8.310 nan 0.000 0.507 115 S N 0.328 116.167 115.700 0.231 0.000 2.685 115 S HA 0.945 5.415 4.470 -0.000 0.000 0.282 115 S C -0.883 173.728 174.600 0.018 0.000 1.159 115 S CA -0.460 57.855 58.200 0.192 0.000 0.833 115 S CB 1.522 64.774 63.200 0.087 0.000 1.151 115 S HN 1.067 nan 8.310 nan 0.000 0.485 116 A N 0.174 122.847 122.820 -0.246 0.000 2.612 116 A HA 0.808 5.128 4.320 -0.000 0.000 0.293 116 A C -2.261 175.198 177.584 -0.208 0.000 1.075 116 A CA -0.615 51.228 52.037 -0.324 0.000 0.680 116 A CB 1.366 19.917 19.000 -0.748 0.000 1.279 116 A HN 0.979 nan 8.150 nan 0.000 0.411 117 L N 1.491 122.643 121.223 -0.119 0.000 2.376 117 L HA 0.812 5.152 4.340 -0.000 0.000 0.275 117 L C -0.717 176.151 176.870 -0.003 0.000 0.987 117 L CA -0.444 54.385 54.840 -0.018 0.000 0.828 117 L CB 1.804 43.875 42.059 0.020 0.000 1.249 117 L HN 1.418 nan 8.230 nan 0.000 0.409 118 V N 1.346 121.286 119.914 0.045 0.000 3.040 118 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 118 V C -1.262 174.869 176.094 0.062 0.000 1.115 118 V CA -0.564 61.742 62.300 0.011 0.000 0.998 118 V CB 1.839 33.633 31.823 -0.048 0.000 1.042 118 V HN 0.962 nan 8.190 nan 0.000 0.433 119 H N 2.840 121.838 119.070 -0.120 0.000 2.469 119 H HA 0.732 5.288 4.556 -0.000 0.000 0.342 119 H C -1.694 173.489 175.328 -0.242 0.000 1.115 119 H CA -0.766 55.118 56.048 -0.274 0.000 1.204 119 H CB 1.871 31.423 29.762 -0.350 0.000 1.492 119 H HN 0.763 nan 8.280 nan 0.000 0.499 120 I N 4.507 124.601 120.570 -0.793 0.000 2.498 120 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 120 I C -0.535 175.255 176.117 -0.544 0.000 1.032 120 I CA -0.694 60.319 61.300 -0.479 0.000 1.073 120 I CB 1.912 39.709 38.000 -0.339 0.000 1.251 120 I HN 0.496 nan 8.210 nan 0.000 0.426 121 c N 7.858 126.319 118.600 -0.231 0.000 2.321 121 c HA 0.657 5.227 4.570 -0.000 0.000 0.323 121 c C -0.572 173.508 174.090 -0.015 0.000 1.191 121 c CA -0.593 55.667 56.329 -0.116 0.000 1.455 121 c CB 0.043 42.566 42.510 0.021 0.000 2.083 121 c HN 0.719 nan 8.230 nan 0.000 0.442 122 L N 6.883 128.079 121.223 -0.045 0.000 2.312 122 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 122 L C -0.076 176.814 176.870 0.034 0.000 1.070 122 L CA 0.485 55.333 54.840 0.014 0.000 0.805 122 L CB 0.573 42.579 42.059 -0.089 0.000 1.174 122 L HN 0.715 nan 8.230 nan 0.000 0.434 123 R N 3.788 124.344 120.500 0.093 0.000 2.621 123 R HA 0.417 4.757 4.340 -0.000 0.000 0.292 123 R C -0.961 175.392 176.300 0.088 0.000 0.969 123 R CA -0.593 55.548 56.100 0.069 0.000 0.887 123 R CB 1.744 32.080 30.300 0.060 0.000 1.180 123 R HN 0.571 nan 8.270 nan 0.000 0.450 124 E N 1.743 121.973 120.200 0.049 0.000 2.969 124 E HA 0.198 4.548 4.350 -0.000 0.000 0.213 124 E C 0.325 176.936 176.600 0.018 0.000 1.107 124 E CA 0.010 56.435 56.400 0.041 0.000 1.007 124 E CB 1.079 30.792 29.700 0.022 0.000 1.326 124 E HN 0.941 nan 8.360 nan 0.000 0.432 125 G N 1.829 110.639 108.800 0.016 0.000 5.426 125 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.297 125 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.297 125 G C 1.091 175.993 174.900 0.005 0.000 1.422 125 G CA 0.810 45.912 45.100 0.003 0.000 0.938 125 G HN 0.602 nan 8.290 nan 0.000 0.754 126 S N 0.040 115.742 115.700 0.004 0.000 2.670 126 S HA 0.354 4.824 4.470 -0.000 0.000 0.241 126 S C 0.639 175.242 174.600 0.004 0.000 1.077 126 S CA 0.860 59.062 58.200 0.003 0.000 0.899 126 S CB 0.407 63.607 63.200 -0.000 0.000 0.835 126 S HN 0.832 nan 8.310 nan 0.000 0.481 127 K N 2.369 122.771 120.400 0.003 0.000 2.339 127 K HA 0.474 4.794 4.320 -0.000 0.000 0.286 127 K C -1.386 175.216 176.600 0.003 0.000 1.050 127 K CA -0.420 55.867 56.287 0.001 0.000 0.956 127 K CB 0.377 32.875 32.500 -0.003 0.000 0.990 127 K HN 0.025 nan 8.250 nan 0.000 0.475 128 D N 2.284 122.686 120.400 0.002 0.000 2.256 128 D HA 0.082 4.722 4.640 -0.000 0.000 0.250 128 D C 0.578 176.872 176.300 -0.009 0.000 1.093 128 D CA -0.418 53.582 54.000 0.001 0.000 0.882 128 D CB 1.028 41.831 40.800 0.005 0.000 1.185 128 D HN 0.258 nan 8.370 nan 0.000 0.437 129 L N 1.760 122.970 121.223 -0.021 0.000 2.558 129 L HA 0.275 4.615 4.340 -0.000 0.000 0.225 129 L C 1.082 177.928 176.870 -0.039 0.000 1.128 129 L CA 0.699 55.517 54.840 -0.037 0.000 0.868 129 L CB -1.395 40.626 42.059 -0.063 0.000 1.006 129 L HN 0.699 nan 8.230 nan 0.000 0.454 130 G N 0.132 108.913 108.800 -0.031 0.000 2.662 130 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 130 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 130 G C -0.718 174.147 174.900 -0.058 0.000 1.271 130 G CA -0.910 44.176 45.100 -0.023 0.000 0.816 130 G HN 0.093 nan 8.290 nan 0.000 0.608 131 D N -0.508 119.878 120.400 -0.023 0.000 2.443 131 D HA 0.412 5.052 4.640 -0.000 0.000 0.239 131 D C 0.231 176.423 176.300 -0.181 0.000 1.136 131 D CA 0.570 54.516 54.000 -0.089 0.000 0.879 131 D CB 1.688 42.550 40.800 0.102 0.000 1.195 131 D HN 0.602 nan 8.370 nan 0.000 0.443 132 L N 3.565 124.524 121.223 -0.441 0.000 2.441 132 L HA 0.309 4.649 4.340 -0.000 0.000 0.270 132 L C -1.872 174.778 176.870 -0.367 0.000 0.973 132 L CA -0.647 54.022 54.840 -0.285 0.000 0.842 132 L CB 1.127 43.028 42.059 -0.263 0.000 1.239 132 L HN 0.213 nan 8.230 nan 0.000 0.406 133 Y N 2.415 122.683 120.300 -0.053 0.000 2.341 133 Y HA 0.727 5.277 4.550 0.000 0.000 0.337 133 Y C 0.423 176.439 175.900 0.193 0.000 1.014 133 Y CA -0.412 57.729 58.100 0.069 0.000 1.111 133 Y CB 2.241 40.773 38.460 0.121 0.000 1.194 133 Y HN 0.631 nan 8.280 nan 0.000 0.462 134 T N -0.188 114.583 114.554 0.363 0.000 2.921 134 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 134 T C -1.118 173.767 174.700 0.308 0.000 1.013 134 T CA -0.845 61.475 62.100 0.367 0.000 0.990 134 T CB 0.876 69.870 68.868 0.210 0.000 1.023 134 T HN 0.292 nan 8.240 nan 0.000 0.447 135 V N 4.564 124.679 119.914 0.335 0.000 2.465 135 V HA 0.537 4.657 4.120 -0.000 0.000 0.279 135 V C -0.002 176.201 176.094 0.182 0.000 1.045 135 V CA -0.619 61.788 62.300 0.179 0.000 0.938 135 V CB 0.794 32.687 31.823 0.115 0.000 0.986 135 V HN 0.815 nan 8.190 nan 0.000 0.467 136 L N 4.335 125.590 121.223 0.053 0.000 2.341 136 L HA 0.912 5.252 4.340 -0.000 0.000 0.267 136 L C -0.028 176.949 176.870 0.178 0.000 1.009 136 L CA -0.527 54.365 54.840 0.086 0.000 0.819 136 L CB 2.449 44.389 42.059 -0.198 0.000 1.323 136 L HN 0.752 nan 8.230 nan 0.000 0.425 137 T N -4.606 110.170 114.554 0.371 0.000 2.900 137 T HA 0.366 4.716 4.350 -0.000 0.000 0.303 137 T C 0.284 175.189 174.700 0.342 0.000 1.142 137 T CA -0.660 61.645 62.100 0.341 0.000 1.007 137 T CB 1.423 70.415 68.868 0.206 0.000 1.156 137 T HN 0.612 nan 8.240 nan 0.000 0.490 138 H N -0.064 119.117 119.070 0.185 0.000 2.502 138 H HA 0.166 4.722 4.556 -0.000 0.000 0.283 138 H C 0.699 176.094 175.328 0.111 0.000 1.015 138 H CA 0.456 56.477 56.048 -0.046 0.000 1.298 138 H CB 0.405 30.014 29.762 -0.255 0.000 1.411 138 H HN 0.415 nan 8.280 nan 0.000 0.556 139 Q N 1.525 121.432 119.800 0.178 0.000 2.293 139 Q HA 0.160 4.500 4.340 -0.000 0.000 0.261 139 Q C -0.459 175.418 176.000 -0.205 0.000 0.960 139 Q CA -0.676 55.125 55.803 -0.002 0.000 0.882 139 Q CB 2.532 31.262 28.738 -0.014 0.000 1.275 139 Q HN 0.172 nan 8.270 nan 0.000 0.445 140 K N 2.584 122.584 120.400 -0.667 0.000 2.484 140 K HA -0.134 4.186 4.320 -0.000 0.000 0.280 140 K C -0.531 175.864 176.600 -0.341 0.000 1.013 140 K CA 0.390 56.139 56.287 -0.896 0.000 1.029 140 K CB 0.307 32.150 32.500 -1.096 0.000 0.902 140 K HN 0.581 nan 8.250 nan 0.000 0.481 141 D N 0.303 120.583 120.400 -0.200 0.000 2.983 141 D HA -0.225 4.415 4.640 -0.000 0.000 0.225 141 D C -0.227 176.047 176.300 -0.044 0.000 1.174 141 D CA 1.403 55.355 54.000 -0.081 0.000 0.831 141 D CB -1.324 39.435 40.800 -0.068 0.000 1.104 141 D HN 0.677 nan 8.370 nan 0.000 0.421 142 A N -0.148 122.653 122.820 -0.031 0.000 2.280 142 A HA 0.381 4.701 4.320 -0.000 0.000 0.268 142 A C 0.710 178.327 177.584 0.055 0.000 1.111 142 A CA -0.088 51.955 52.037 0.010 0.000 0.814 142 A CB 0.772 19.785 19.000 0.022 0.000 1.093 142 A HN -0.023 nan 8.150 nan 0.000 0.498 143 E N 0.618 120.852 120.200 0.057 0.000 2.249 143 E HA 0.387 4.737 4.350 -0.000 0.000 0.280 143 E C -2.319 174.325 176.600 0.072 0.000 1.016 143 E CA -1.532 54.913 56.400 0.075 0.000 0.830 143 E CB 0.928 30.656 29.700 0.046 0.000 1.081 143 E HN 0.337 nan 8.360 nan 0.000 0.395 144 P HA 0.021 nan 4.420 nan 0.000 0.275 144 P C -0.309 176.997 177.300 0.011 0.000 1.228 144 P CA -0.317 62.808 63.100 0.041 0.000 0.786 144 P CB 0.536 32.232 31.700 -0.006 0.000 0.927 145 S N 0.995 116.706 115.700 0.019 0.000 2.580 145 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 145 S C 1.457 176.049 174.600 -0.015 0.000 1.354 145 S CA 0.016 58.223 58.200 0.012 0.000 1.008 145 S CB 0.307 63.525 63.200 0.029 0.000 0.898 145 S HN 0.516 nan 8.310 nan 0.000 0.555 146 A N 1.440 124.253 122.820 -0.013 0.000 1.933 146 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 146 A C 2.180 179.748 177.584 -0.027 0.000 1.175 146 A CA 1.776 53.798 52.037 -0.025 0.000 0.628 146 A CB -0.875 18.115 19.000 -0.016 0.000 0.814 146 A HN 0.956 nan 8.150 nan 0.000 0.444 147 K N -0.399 119.993 120.400 -0.013 0.000 2.057 147 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 147 K C 1.739 178.326 176.600 -0.022 0.000 1.049 147 K CA 1.656 57.937 56.287 -0.010 0.000 0.931 147 K CB -0.213 32.292 32.500 0.008 0.000 0.714 147 K HN 0.243 nan 8.250 nan 0.000 0.440 148 V N 1.463 121.360 119.914 -0.028 0.000 2.453 148 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 148 V C 2.042 178.082 176.094 -0.089 0.000 1.048 148 V CA 1.535 63.806 62.300 -0.048 0.000 1.049 148 V CB -0.280 31.517 31.823 -0.044 0.000 0.672 148 V HN 0.318 nan 8.190 nan 0.000 0.457 149 K N -0.076 120.262 120.400 -0.104 0.000 2.097 149 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 149 K C 2.461 178.992 176.600 -0.116 0.000 1.049 149 K CA 1.597 57.795 56.287 -0.148 0.000 0.933 149 K CB -0.311 32.107 32.500 -0.136 0.000 0.717 149 K HN 0.416 nan 8.250 nan 0.000 0.442 150 S N 0.621 116.276 115.700 -0.075 0.000 2.402 150 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 150 S C 2.026 176.594 174.600 -0.052 0.000 1.021 150 S CA 1.080 59.246 58.200 -0.056 0.000 0.974 150 S CB -0.101 63.077 63.200 -0.037 0.000 0.800 150 S HN 0.355 nan 8.310 nan 0.000 0.484 151 A N 0.824 123.614 122.820 -0.050 0.000 1.933 151 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 151 A C 2.309 179.866 177.584 -0.044 0.000 1.175 151 A CA 1.642 53.658 52.037 -0.036 0.000 0.628 151 A CB -0.990 17.995 19.000 -0.026 0.000 0.814 151 A HN 0.447 nan 8.150 nan 0.000 0.444 152 V N -0.282 119.581 119.914 -0.085 0.000 2.287 152 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 152 V C 2.770 178.817 176.094 -0.079 0.000 1.053 152 V CA 2.569 64.805 62.300 -0.107 0.000 1.027 152 V CB -1.253 30.419 31.823 -0.252 0.000 0.646 152 V HN 0.609 nan 8.190 nan 0.000 0.447 153 T N -0.754 113.753 114.554 -0.078 0.000 2.708 153 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 153 T C 1.916 176.592 174.700 -0.041 0.000 1.037 153 T CA 1.343 63.409 62.100 -0.056 0.000 1.146 153 T CB -0.298 68.539 68.868 -0.052 0.000 0.865 153 T HN 0.392 nan 8.240 nan 0.000 0.435 154 Q N 0.842 120.621 119.800 -0.035 0.000 2.291 154 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 154 Q C 2.261 178.249 176.000 -0.020 0.000 0.976 154 Q CA 0.949 56.738 55.803 -0.023 0.000 0.875 154 Q CB -0.643 28.085 28.738 -0.017 0.000 0.927 154 Q HN 0.589 nan 8.270 nan 0.000 0.450 155 A N -0.296 122.508 122.820 -0.028 0.000 2.238 155 A HA 0.363 4.683 4.320 -0.000 0.000 0.208 155 A C 1.429 178.980 177.584 -0.057 0.000 1.177 155 A CA 0.854 52.874 52.037 -0.028 0.000 0.804 155 A CB -0.237 18.743 19.000 -0.034 0.000 0.823 155 A HN 0.391 nan 8.150 nan 0.000 0.482 156 G N -1.403 107.367 108.800 -0.049 0.000 2.136 156 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 156 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 156 G C -0.009 174.855 174.900 -0.061 0.000 0.989 156 G CA 0.444 45.517 45.100 -0.046 0.000 0.682 156 G HN 0.498 nan 8.290 nan 0.000 0.522 157 L N -1.055 120.127 121.223 -0.068 0.000 2.304 157 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 157 L C 0.421 177.305 176.870 0.024 0.000 1.010 157 L CA -1.137 53.686 54.840 -0.028 0.000 0.813 157 L CB 1.440 43.490 42.059 -0.015 0.000 1.315 157 L HN 0.083 nan 8.230 nan 0.000 0.445 158 Q N 0.666 120.518 119.800 0.087 0.000 2.333 158 Q HA 0.219 4.559 4.340 -0.000 0.000 0.268 158 Q C 0.356 176.434 176.000 0.130 0.000 1.007 158 Q CA -0.646 55.193 55.803 0.060 0.000 0.810 158 Q CB 2.541 31.303 28.738 0.040 0.000 1.264 158 Q HN 0.443 nan 8.270 nan 0.000 0.452 159 L N 2.660 123.849 121.223 -0.057 0.000 2.129 159 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 159 L C 2.098 178.971 176.870 0.006 0.000 1.087 159 L CA 2.471 57.177 54.840 -0.224 0.000 0.757 159 L CB -0.433 41.420 42.059 -0.343 0.000 0.896 159 L HN 0.791 nan 8.230 nan 0.000 0.434 160 S N -2.129 113.589 115.700 0.030 0.000 2.442 160 S HA -0.192 4.278 4.470 -0.000 0.000 0.236 160 S C 1.836 176.491 174.600 0.092 0.000 1.007 160 S CA 0.877 59.105 58.200 0.047 0.000 0.965 160 S CB -0.363 62.849 63.200 0.020 0.000 0.773 160 S HN 0.497 nan 8.310 nan 0.000 0.504 161 Q N -0.103 119.787 119.800 0.150 0.000 2.424 161 Q HA 0.452 4.792 4.340 -0.000 0.000 0.204 161 Q C -0.480 175.571 176.000 0.085 0.000 0.933 161 Q CA -0.048 55.810 55.803 0.093 0.000 0.929 161 Q CB -0.258 28.507 28.738 0.044 0.000 1.037 161 Q HN 0.580 nan 8.270 nan 0.000 0.511 162 F N -0.644 119.274 119.950 -0.054 0.000 2.410 162 F HA 0.188 4.715 4.527 -0.000 0.000 0.334 162 F C 0.574 176.297 175.800 -0.128 0.000 1.134 162 F CA -0.897 57.062 58.000 -0.068 0.000 1.227 162 F CB 0.555 39.558 39.000 0.004 0.000 1.194 162 F HN -0.374 nan 8.300 nan 0.000 0.571 163 V N 2.164 121.955 119.914 -0.204 0.000 2.432 163 V HA 0.458 4.578 4.120 -0.000 0.000 0.275 163 V C 0.514 176.475 176.094 -0.220 0.000 1.043 163 V CA -0.755 61.326 62.300 -0.365 0.000 0.925 163 V CB 0.977 32.257 31.823 -0.905 0.000 0.985 163 V HN 0.862 nan 8.190 nan 0.000 0.466 164 G N 2.312 111.061 108.800 -0.085 0.000 2.353 164 G HA2 0.399 4.359 3.960 -0.000 0.000 0.284 164 G HA3 0.399 4.359 3.960 -0.000 0.000 0.284 164 G C 0.920 175.774 174.900 -0.077 0.000 1.172 164 G CA 0.368 45.385 45.100 -0.138 0.000 0.854 164 G HN 0.856 nan 8.290 nan 0.000 0.485 165 T N -0.211 114.322 114.554 -0.035 0.000 3.067 165 T HA -0.030 4.320 4.350 -0.000 0.000 0.257 165 T C 1.894 176.637 174.700 0.073 0.000 1.105 165 T CA 0.836 62.998 62.100 0.104 0.000 1.104 165 T CB 0.021 69.029 68.868 0.235 0.000 0.925 165 T HN 0.575 nan 8.240 nan 0.000 0.498 166 K N 1.339 121.744 120.400 0.008 0.000 2.360 166 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 166 K C 0.518 177.131 176.600 0.022 0.000 1.046 166 K CA 1.565 57.863 56.287 0.018 0.000 0.945 166 K CB -0.217 32.272 32.500 -0.019 0.000 0.750 166 K HN 0.241 nan 8.250 nan 0.000 0.464 167 D N 0.687 121.098 120.400 0.018 0.000 2.369 167 D HA 0.090 4.730 4.640 -0.000 0.000 0.211 167 D C 1.552 177.871 176.300 0.031 0.000 1.077 167 D CA 0.099 54.111 54.000 0.019 0.000 0.842 167 D CB 0.328 41.135 40.800 0.011 0.000 0.947 167 D HN 0.213 nan 8.370 nan 0.000 0.509 168 L N -0.193 121.059 121.223 0.049 0.000 2.492 168 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 168 L C 1.174 178.081 176.870 0.061 0.000 1.132 168 L CA 0.471 55.349 54.840 0.062 0.000 0.850 168 L CB -0.158 41.960 42.059 0.100 0.000 0.966 168 L HN 0.085 nan 8.230 nan 0.000 0.454 169 G N 0.115 108.941 108.800 0.044 0.000 2.248 169 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 169 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 169 G C 0.173 175.075 174.900 0.003 0.000 1.082 169 G CA -0.211 44.907 45.100 0.030 0.000 0.863 169 G HN 0.279 nan 8.290 nan 0.000 0.495 170 c N 0.464 119.036 118.600 -0.046 0.000 2.657 170 c HA 0.443 5.013 4.570 -0.000 0.000 0.420 170 c C 0.698 174.470 174.090 -0.529 0.000 1.323 170 c CA -0.054 56.114 56.329 -0.269 0.000 1.894 170 c CB 0.952 43.274 42.510 -0.314 0.000 2.681 170 c HN 0.584 nan 8.230 nan 0.000 0.613 171 Q N 1.673 120.804 119.800 -1.114 0.000 2.333 171 Q HA 0.459 4.799 4.340 -0.000 0.000 0.268 171 Q C -1.237 174.350 176.000 -0.688 0.000 1.007 171 Q CA -0.161 55.099 55.803 -0.906 0.000 0.810 171 Q CB 1.690 29.736 28.738 -1.153 0.000 1.264 171 Q HN 0.738 nan 8.270 nan 0.000 0.452 172 Y N 0.251 120.456 120.300 -0.158 0.000 2.528 172 Y HA 0.264 4.814 4.550 -0.000 0.000 0.335 172 Y C 0.407 176.134 175.900 -0.288 0.000 1.093 172 Y CA -0.974 57.029 58.100 -0.161 0.000 1.134 172 Y CB 1.433 39.902 38.460 0.015 0.000 1.253 172 Y HN 0.366 nan 8.280 nan 0.000 0.478 173 D N 1.396 121.528 120.400 -0.445 0.000 2.485 173 D HA 0.126 4.766 4.640 -0.000 0.000 0.256 173 D C -0.109 176.155 176.300 -0.061 0.000 1.141 173 D CA -0.067 53.799 54.000 -0.223 0.000 0.942 173 D CB 0.219 40.882 40.800 -0.228 0.000 1.003 173 D HN 0.556 nan 8.370 nan 0.000 0.507 174 D N 1.483 121.895 120.400 0.021 0.000 2.310 174 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 174 D C 1.504 177.833 176.300 0.047 0.000 0.965 174 D CA 0.628 54.653 54.000 0.042 0.000 0.879 174 D CB 0.383 41.217 40.800 0.056 0.000 0.921 174 D HN 0.555 nan 8.370 nan 0.000 0.510 175 Q N -0.666 119.176 119.800 0.069 0.000 2.079 175 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 175 Q C 1.986 178.047 176.000 0.102 0.000 0.974 175 Q CA 0.852 56.697 55.803 0.070 0.000 0.840 175 Q CB -0.107 28.677 28.738 0.076 0.000 0.898 175 Q HN 0.239 nan 8.270 nan 0.000 0.430 176 F N 0.578 120.537 119.950 0.015 0.000 2.102 176 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 176 F C 2.309 178.139 175.800 0.051 0.000 1.105 176 F CA 1.976 60.012 58.000 0.060 0.000 1.239 176 F CB -0.398 38.722 39.000 0.200 0.000 0.991 176 F HN 0.150 nan 8.300 nan 0.000 0.474 177 T N -2.702 111.918 114.554 0.110 0.000 3.067 177 T HA 0.108 4.458 4.350 -0.000 0.000 0.257 177 T C 1.177 175.815 174.700 -0.105 0.000 1.105 177 T CA 0.355 62.437 62.100 -0.031 0.000 1.104 177 T CB -0.607 68.258 68.868 -0.005 0.000 0.925 177 T HN 0.083 nan 8.240 nan 0.000 0.498 178 S N 1.480 117.137 115.700 -0.071 0.000 2.562 178 S HA 0.575 5.045 4.470 -0.000 0.000 0.281 178 S C -0.458 174.082 174.600 -0.101 0.000 1.333 178 S CA -0.459 57.692 58.200 -0.082 0.000 1.052 178 S CB -0.046 63.125 63.200 -0.048 0.000 0.884 178 S HN 0.498 nan 8.310 nan 0.000 0.506 179 L N 0.000 121.162 121.223 -0.102 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.782 54.840 -0.098 0.000 0.813 179 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502