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 1etp_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGDAEAGQGK VAVCGACHGV DGNSPAPNFP KLAGQGERYL LKQLQDIKAG DATA SEQUENCE STPGAPEGVG RKVLEMTGML DPLSDQDLED IAAYFSSQKG SVGYADPALA DATA SEQUENCE KQGEKLFRGG KLDQGMPACT GCHAPNGVGN DLAGFPKLGG QHAAYTAKQL DATA SEQUENCE TDFREGNRTN DGDTMIMRGV AAKLSNKDIE ALSSYIQGLH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 G N -0.047 108.761 108.800 0.013 0.000 2.658 2 G HA2 0.761 4.725 3.960 0.008 0.000 0.292 2 G HA3 0.761 4.725 3.960 0.008 0.000 0.292 2 G C -1.691 173.219 174.900 0.017 0.000 1.320 2 G CA 0.095 45.203 45.100 0.014 0.000 0.933 2 G HN 1.146 nan 8.290 nan 0.000 0.476 3 D N -0.930 119.480 120.400 0.017 0.000 2.819 3 D HA 0.456 5.100 4.640 0.008 0.000 0.232 3 D C 0.968 177.290 176.300 0.037 0.000 1.160 3 D CA -0.105 53.908 54.000 0.022 0.000 0.858 3 D CB 1.909 42.717 40.800 0.012 0.000 1.610 3 D HN 0.502 nan 8.370 nan 0.000 0.481 4 A N 2.088 124.945 122.820 0.061 0.000 1.892 4 A HA -0.295 4.029 4.320 0.008 0.000 0.218 4 A C 1.910 179.555 177.584 0.102 0.000 1.188 4 A CA 2.136 54.255 52.037 0.138 0.000 0.631 4 A CB -0.863 18.207 19.000 0.117 0.000 0.822 4 A HN 0.831 nan 8.150 nan 0.000 0.447 5 E N -0.112 120.114 120.200 0.042 0.000 2.114 5 E HA -0.225 4.130 4.350 0.008 0.000 0.199 5 E C 2.049 178.617 176.600 -0.054 0.000 1.008 5 E CA 1.528 57.925 56.400 -0.004 0.000 0.810 5 E CB -0.263 29.435 29.700 -0.003 0.000 0.739 5 E HN 0.555 nan 8.360 nan 0.000 0.456 6 A N 0.489 123.282 122.820 -0.045 0.000 1.935 6 A HA 0.079 4.404 4.320 0.008 0.000 0.214 6 A C 2.417 179.933 177.584 -0.112 0.000 1.178 6 A CA 1.162 53.159 52.037 -0.066 0.000 0.640 6 A CB -0.743 18.234 19.000 -0.038 0.000 0.825 6 A HN 0.419 nan 8.150 nan 0.000 0.447 7 G N -1.137 107.599 108.800 -0.107 0.000 2.443 7 G HA2 -0.201 3.764 3.960 0.008 0.000 0.219 7 G HA3 -0.201 3.764 3.960 0.008 0.000 0.219 7 G C 1.446 176.075 174.900 -0.450 0.000 1.131 7 G CA 0.774 45.772 45.100 -0.170 0.000 0.775 7 G HN 0.462 nan 8.290 nan 0.000 0.547 8 Q N 0.098 119.560 119.800 -0.564 0.000 2.325 8 Q HA -0.113 4.231 4.340 0.008 0.000 0.211 8 Q C 2.129 177.807 176.000 -0.538 0.000 0.988 8 Q CA 1.417 56.714 55.803 -0.842 0.000 0.887 8 Q CB -0.246 28.241 28.738 -0.419 0.000 0.915 8 Q HN 0.480 nan 8.270 nan 0.000 0.440 9 G N -0.534 108.069 108.800 -0.328 0.000 3.651 9 G HA2 0.128 4.093 3.960 0.008 0.000 0.279 9 G HA3 0.128 4.093 3.960 0.008 0.000 0.279 9 G C 0.490 175.293 174.900 -0.161 0.000 1.024 9 G CA -0.296 44.678 45.100 -0.210 0.000 0.813 9 G HN 0.138 nan 8.290 nan 0.000 0.518 10 K N 0.490 120.778 120.400 -0.186 0.000 2.536 10 K HA 0.207 4.532 4.320 0.008 0.000 0.203 10 K C 0.755 177.303 176.600 -0.087 0.000 1.063 10 K CA -0.005 56.217 56.287 -0.108 0.000 1.063 10 K CB 1.480 33.931 32.500 -0.081 0.000 0.843 10 K HN 0.211 nan 8.250 nan 0.000 0.521 11 V N -3.328 116.505 119.914 -0.135 0.000 3.070 11 V HA 0.420 4.545 4.120 0.008 0.000 0.345 11 V C 1.404 177.503 176.094 0.008 0.000 1.403 11 V CA -0.003 62.268 62.300 -0.047 0.000 1.155 11 V CB 0.440 32.161 31.823 -0.168 0.000 1.140 11 V HN 0.113 nan 8.190 nan 0.000 0.505 12 A N 0.777 123.584 122.820 -0.022 0.000 1.873 12 A HA -0.067 4.257 4.320 0.008 0.000 0.215 12 A C 2.222 179.819 177.584 0.022 0.000 1.186 12 A CA 2.212 54.246 52.037 -0.005 0.000 0.616 12 A CB -0.509 18.477 19.000 -0.023 0.000 0.823 12 A HN 0.762 nan 8.150 nan 0.000 0.442 13 V N -0.320 119.607 119.914 0.021 0.000 2.427 13 V HA -0.251 3.873 4.120 0.008 0.000 0.248 13 V C 2.444 178.562 176.094 0.039 0.000 1.051 13 V CA 2.346 64.657 62.300 0.017 0.000 1.048 13 V CB -0.845 30.984 31.823 0.010 0.000 0.666 13 V HN 0.711 nan 8.190 nan 0.000 0.456 14 C N 0.850 120.213 119.300 0.104 0.000 2.413 14 C HA -0.054 4.411 4.460 0.008 0.000 0.276 14 C C 2.836 177.943 174.990 0.195 0.000 1.236 14 C CA 0.767 59.904 59.018 0.199 0.000 1.735 14 C CB -2.021 25.929 27.740 0.349 0.000 2.031 14 C HN 0.677 nan 8.230 nan 0.000 0.474 15 G N 0.323 109.235 108.800 0.187 0.000 2.470 15 G HA2 0.005 3.969 3.960 0.008 0.000 0.220 15 G HA3 0.005 3.969 3.960 0.008 0.000 0.220 15 G C 1.766 176.699 174.900 0.056 0.000 1.121 15 G CA 0.933 46.130 45.100 0.161 0.000 0.766 15 G HN 0.654 nan 8.290 nan 0.000 0.553 16 A N -0.774 122.045 122.820 -0.001 0.000 2.015 16 A HA 0.039 4.364 4.320 0.008 0.000 0.219 16 A C 2.328 179.813 177.584 -0.164 0.000 1.163 16 A CA 1.736 53.737 52.037 -0.060 0.000 0.646 16 A CB -0.437 18.525 19.000 -0.065 0.000 0.806 16 A HN 0.434 nan 8.150 nan 0.000 0.448 17 C N -3.092 116.036 119.300 -0.287 0.000 2.378 17 C HA 0.233 4.697 4.460 0.008 0.000 0.389 17 C C 1.885 176.593 174.990 -0.470 0.000 1.394 17 C CA 0.106 58.718 59.018 -0.675 0.000 2.275 17 C CB -0.738 26.246 27.740 -1.260 0.000 2.567 17 C HN 0.676 nan 8.230 nan 0.000 0.556 18 H N 1.171 120.135 119.070 -0.176 0.000 2.533 18 H HA 0.304 4.865 4.556 0.009 0.000 0.271 18 H C 1.270 176.601 175.328 0.005 0.000 1.000 18 H CA 1.159 57.150 56.048 -0.094 0.000 1.149 18 H CB -0.371 29.259 29.762 -0.221 0.000 1.375 18 H HN 0.610 nan 8.280 nan 0.000 0.582 19 G N 0.204 109.082 108.800 0.130 0.000 2.716 19 G HA2 -0.250 3.714 3.960 0.008 0.000 0.686 19 G HA3 -0.250 3.714 3.960 0.008 0.000 0.686 19 G C 0.857 175.889 174.900 0.219 0.000 1.337 19 G CA -0.187 45.002 45.100 0.147 0.000 0.829 19 G HN 0.128 nan 8.290 nan 0.000 0.599 20 V N 1.051 121.077 119.914 0.187 0.000 2.407 20 V HA -0.131 3.994 4.120 0.008 0.000 0.248 20 V C 2.540 178.830 176.094 0.328 0.000 1.055 20 V CA 2.944 65.375 62.300 0.217 0.000 1.049 20 V CB -0.503 31.400 31.823 0.134 0.000 0.662 20 V HN 0.961 nan 8.190 nan 0.000 0.455 21 D N -0.534 120.028 120.400 0.270 0.000 2.333 21 D HA 0.186 4.831 4.640 0.008 0.000 0.208 21 D C 1.615 178.117 176.300 0.337 0.000 0.984 21 D CA 1.176 55.321 54.000 0.242 0.000 0.873 21 D CB 0.336 41.208 40.800 0.120 0.000 0.935 21 D HN 0.487 nan 8.370 nan 0.000 0.521 22 G N -0.116 108.895 108.800 0.351 0.000 2.205 22 G HA2 -0.215 3.750 3.960 0.008 0.000 0.180 22 G HA3 -0.215 3.750 3.960 0.008 0.000 0.180 22 G C -0.212 174.725 174.900 0.061 0.000 1.004 22 G CA -0.430 44.770 45.100 0.165 0.000 0.670 22 G HN 0.252 nan 8.290 nan 0.000 0.496 23 N N 1.969 120.729 118.700 0.100 0.000 2.719 23 N HA 0.347 5.092 4.740 0.008 0.000 0.243 23 N C 0.364 175.957 175.510 0.138 0.000 1.104 23 N CA 0.585 53.685 53.050 0.083 0.000 0.981 23 N CB 1.354 39.878 38.487 0.062 0.000 1.290 23 N HN 0.404 nan 8.380 nan 0.000 0.513 24 S N 2.858 118.670 115.700 0.186 0.000 2.552 24 S HA 0.086 4.560 4.470 0.008 0.000 0.289 24 S C -1.100 173.666 174.600 0.276 0.000 1.304 24 S CA -0.721 57.617 58.200 0.232 0.000 1.063 24 S CB 0.763 64.126 63.200 0.271 0.000 0.848 24 S HN 0.391 nan 8.310 nan 0.000 0.499 25 P HA 0.248 nan 4.420 nan 0.000 0.245 25 P C -0.158 177.132 177.300 -0.016 0.000 1.203 25 P CA 0.133 63.292 63.100 0.097 0.000 0.792 25 P CB 0.119 31.866 31.700 0.078 0.000 0.997 26 A N 1.083 123.866 122.820 -0.061 0.000 2.304 26 A HA 0.563 4.887 4.320 0.008 0.000 0.323 26 A C -1.886 175.383 177.584 -0.524 0.000 1.195 26 A CA -1.834 50.083 52.037 -0.201 0.000 0.826 26 A CB 0.838 19.791 19.000 -0.078 0.000 1.184 26 A HN -0.185 nan 8.150 nan 0.000 0.496 27 P HA -0.194 nan 4.420 nan 0.000 0.218 27 P C 0.847 177.953 177.300 -0.324 0.000 1.146 27 P CA 1.931 64.687 63.100 -0.572 0.000 0.813 27 P CB 0.018 31.565 31.700 -0.254 0.000 0.778 28 N N -1.978 116.470 118.700 -0.421 0.000 2.416 28 N HA -0.053 4.691 4.740 0.008 0.000 0.177 28 N C -0.142 175.153 175.510 -0.360 0.000 1.036 28 N CA 0.339 53.142 53.050 -0.412 0.000 0.901 28 N CB -0.487 37.649 38.487 -0.586 0.000 0.976 28 N HN -0.004 nan 8.380 nan 0.000 0.444 29 F N 1.709 121.599 119.950 -0.099 0.000 2.415 29 F HA 0.455 4.983 4.527 0.002 0.000 0.348 29 F C -2.120 173.612 175.800 -0.113 0.000 1.119 29 F CA -3.541 54.360 58.000 -0.164 0.000 1.069 29 F CB 0.964 39.780 39.000 -0.307 0.000 1.124 29 F HN -0.145 nan 8.300 nan 0.000 0.472 30 P HA 0.067 nan 4.420 nan 0.000 0.271 30 P C -0.780 176.520 177.300 0.001 0.000 1.216 30 P CA -0.385 62.496 63.100 -0.365 0.000 0.776 30 P CB 0.891 31.903 31.700 -1.146 0.000 0.881 31 K N 2.423 122.810 120.400 -0.022 0.000 2.326 31 K HA 0.198 4.523 4.320 0.008 0.000 0.275 31 K C 0.923 177.445 176.600 -0.130 0.000 1.018 31 K CA -0.199 56.065 56.287 -0.039 0.000 0.962 31 K CB 0.462 32.908 32.500 -0.090 0.000 0.953 31 K HN 0.467 nan 8.250 nan 0.000 0.475 32 L N 1.257 122.355 121.223 -0.207 0.000 2.817 32 L HA 0.217 4.561 4.340 0.008 0.000 0.248 32 L C 0.529 177.330 176.870 -0.116 0.000 1.133 32 L CA -0.310 54.357 54.840 -0.288 0.000 0.935 32 L CB 0.683 42.270 42.059 -0.786 0.000 1.266 32 L HN 0.569 nan 8.230 nan 0.000 0.535 33 A N 0.874 123.663 122.820 -0.052 0.000 2.444 33 A HA 0.477 4.801 4.320 0.008 0.000 0.273 33 A C 1.341 178.922 177.584 -0.005 0.000 1.136 33 A CA 0.767 52.809 52.037 0.009 0.000 0.799 33 A CB -0.302 18.708 19.000 0.017 0.000 1.081 33 A HN 0.571 nan 8.150 nan 0.000 0.509 34 G N 1.161 109.963 108.800 0.004 0.000 2.157 34 G HA2 -0.214 3.751 3.960 0.008 0.000 0.248 34 G HA3 -0.214 3.751 3.960 0.008 0.000 0.248 34 G C 0.293 175.206 174.900 0.022 0.000 0.979 34 G CA 0.493 45.596 45.100 0.005 0.000 0.650 34 G HN 1.152 nan 8.290 nan 0.000 0.529 35 Q N 1.096 120.918 119.800 0.037 0.000 2.340 35 Q HA 0.563 4.907 4.340 0.008 0.000 0.249 35 Q C 1.099 177.157 176.000 0.097 0.000 0.957 35 Q CA 0.509 56.355 55.803 0.072 0.000 0.882 35 Q CB 0.607 29.408 28.738 0.106 0.000 1.235 35 Q HN 0.932 nan 8.270 nan 0.000 0.439 36 G N 2.686 111.554 108.800 0.114 0.000 2.321 36 G HA2 -0.020 3.944 3.960 0.008 0.000 0.237 36 G HA3 -0.020 3.944 3.960 0.008 0.000 0.237 36 G C 0.331 175.316 174.900 0.142 0.000 1.282 36 G CA 0.217 45.386 45.100 0.115 0.000 0.886 36 G HN 0.888 nan 8.290 nan 0.000 0.528 37 E N 2.238 122.495 120.200 0.096 0.000 2.150 37 E HA -0.163 4.192 4.350 0.008 0.000 0.193 37 E C 2.168 178.819 176.600 0.084 0.000 0.985 37 E CA 0.695 57.146 56.400 0.085 0.000 0.814 37 E CB 0.042 29.777 29.700 0.057 0.000 0.752 37 E HN 0.593 nan 8.360 nan 0.000 0.466 38 R N -0.171 120.380 120.500 0.086 0.000 2.092 38 R HA -0.115 4.230 4.340 0.008 0.000 0.231 38 R C 2.203 178.566 176.300 0.104 0.000 1.119 38 R CA 1.469 57.613 56.100 0.073 0.000 0.970 38 R CB -0.404 29.926 30.300 0.050 0.000 0.864 38 R HN 0.244 nan 8.270 nan 0.000 0.440 39 Y N 1.345 121.669 120.300 0.041 0.000 2.163 39 Y HA -0.146 4.408 4.550 0.007 0.000 0.288 39 Y C 1.869 177.805 175.900 0.060 0.000 1.136 39 Y CA 1.357 59.496 58.100 0.065 0.000 1.147 39 Y CB -0.217 38.298 38.460 0.092 0.000 0.987 39 Y HN -0.060 nan 8.280 nan 0.000 0.509 40 L N -0.672 120.588 121.223 0.060 0.000 2.012 40 L HA -0.250 4.095 4.340 0.008 0.000 0.210 40 L C 2.443 179.273 176.870 -0.067 0.000 1.073 40 L CA 1.398 56.222 54.840 -0.027 0.000 0.748 40 L CB -0.817 41.286 42.059 0.074 0.000 0.891 40 L HN 0.337 nan 8.230 nan 0.000 0.431 41 L N 0.356 121.570 121.223 -0.015 0.000 2.083 41 L HA -0.241 4.104 4.340 0.008 0.000 0.209 41 L C 2.532 179.372 176.870 -0.051 0.000 1.083 41 L CA 1.840 56.671 54.840 -0.014 0.000 0.752 41 L CB -0.719 41.346 42.059 0.010 0.000 0.899 41 L HN 0.168 nan 8.230 nan 0.000 0.433 42 K N -1.325 119.024 120.400 -0.085 0.000 2.026 42 K HA -0.210 4.115 4.320 0.008 0.000 0.208 42 K C 2.044 178.559 176.600 -0.142 0.000 1.048 42 K CA 1.531 57.759 56.287 -0.097 0.000 0.929 42 K CB -0.087 32.358 32.500 -0.091 0.000 0.713 42 K HN 0.346 nan 8.250 nan 0.000 0.439 43 Q N 0.696 120.333 119.800 -0.272 0.000 2.170 43 Q HA -0.115 4.229 4.340 0.008 0.000 0.203 43 Q C 2.227 178.162 176.000 -0.107 0.000 0.976 43 Q CA 1.146 56.812 55.803 -0.228 0.000 0.858 43 Q CB -0.197 28.336 28.738 -0.343 0.000 0.907 43 Q HN 0.422 nan 8.270 nan 0.000 0.433 44 L N 0.687 121.858 121.223 -0.087 0.000 2.046 44 L HA -0.213 4.132 4.340 0.008 0.000 0.208 44 L C 2.511 179.369 176.870 -0.020 0.000 1.077 44 L CA 1.071 55.889 54.840 -0.036 0.000 0.747 44 L CB -0.443 41.608 42.059 -0.013 0.000 0.896 44 L HN 0.245 nan 8.230 nan 0.000 0.432 45 Q N -0.153 119.633 119.800 -0.024 0.000 2.046 45 Q HA -0.182 4.163 4.340 0.008 0.000 0.200 45 Q C 1.736 177.732 176.000 -0.007 0.000 0.975 45 Q CA 1.340 57.137 55.803 -0.010 0.000 0.836 45 Q CB -0.351 28.381 28.738 -0.009 0.000 0.896 45 Q HN 0.534 nan 8.270 nan 0.000 0.428 46 D N 1.001 121.392 120.400 -0.014 0.000 2.078 46 D HA -0.099 4.546 4.640 0.008 0.000 0.193 46 D C 2.158 178.459 176.300 0.003 0.000 0.990 46 D CA 0.921 54.920 54.000 -0.002 0.000 0.827 46 D CB -0.298 40.499 40.800 -0.005 0.000 0.975 46 D HN 0.203 nan 8.370 nan 0.000 0.451 47 I N 0.962 121.531 120.570 -0.002 0.000 2.264 47 I HA -0.271 3.904 4.170 0.008 0.000 0.248 47 I C 2.476 178.601 176.117 0.012 0.000 1.111 47 I CA 1.063 62.369 61.300 0.010 0.000 1.382 47 I CB -0.229 37.779 38.000 0.013 0.000 1.060 47 I HN -0.007 nan 8.210 nan 0.000 0.418 48 K N 1.454 121.859 120.400 0.008 0.000 2.063 48 K HA -0.202 4.122 4.320 0.008 0.000 0.208 48 K C 2.166 178.772 176.600 0.011 0.000 1.048 48 K CA 1.636 57.929 56.287 0.010 0.000 0.928 48 K CB -0.102 32.403 32.500 0.008 0.000 0.713 48 K HN 0.307 nan 8.250 nan 0.000 0.442 49 A N 0.315 123.141 122.820 0.010 0.000 1.898 49 A HA 0.040 4.365 4.320 0.008 0.000 0.214 49 A C 2.269 179.861 177.584 0.013 0.000 1.183 49 A CA 1.462 53.506 52.037 0.011 0.000 0.622 49 A CB -0.733 18.274 19.000 0.011 0.000 0.824 49 A HN 0.523 nan 8.150 nan 0.000 0.444 50 G N -1.507 107.301 108.800 0.015 0.000 2.712 50 G HA2 0.146 4.111 3.960 0.008 0.000 0.212 50 G HA3 0.146 4.111 3.960 0.008 0.000 0.212 50 G C 1.346 176.256 174.900 0.016 0.000 1.142 50 G CA 1.048 46.157 45.100 0.016 0.000 0.789 50 G HN 0.463 nan 8.290 nan 0.000 0.535 51 S N -0.540 115.170 115.700 0.017 0.000 2.502 51 S HA 0.119 4.594 4.470 0.008 0.000 0.215 51 S C 1.237 175.846 174.600 0.016 0.000 1.009 51 S CA -0.081 58.130 58.200 0.019 0.000 0.908 51 S CB 0.338 63.552 63.200 0.023 0.000 0.801 51 S HN 0.350 nan 8.310 nan 0.000 0.505 52 T N 3.519 118.081 114.554 0.014 0.000 2.933 52 T HA 0.046 4.400 4.350 0.008 0.000 0.306 52 T C -1.643 173.064 174.700 0.011 0.000 1.045 52 T CA -1.077 61.030 62.100 0.012 0.000 1.143 52 T CB 0.454 69.328 68.868 0.010 0.000 1.003 52 T HN -0.027 nan 8.240 nan 0.000 0.540 53 P HA -0.107 nan 4.420 nan 0.000 0.222 53 P C 0.839 178.144 177.300 0.009 0.000 1.159 53 P CA 1.541 64.646 63.100 0.009 0.000 0.920 53 P CB -0.086 31.619 31.700 0.008 0.000 0.793 54 G N -1.759 107.046 108.800 0.008 0.000 4.084 54 G HA2 0.480 4.444 3.960 0.008 0.000 0.293 54 G HA3 0.480 4.444 3.960 0.008 0.000 0.293 54 G C -0.210 174.696 174.900 0.009 0.000 1.303 54 G CA 0.075 45.180 45.100 0.008 0.000 1.289 54 G HN 0.406 nan 8.290 nan 0.000 0.609 55 A N 1.754 124.580 122.820 0.010 0.000 2.301 55 A HA 0.794 5.119 4.320 0.008 0.000 0.312 55 A C -1.842 175.749 177.584 0.011 0.000 1.182 55 A CA -1.262 50.781 52.037 0.011 0.000 0.826 55 A CB 0.892 19.899 19.000 0.012 0.000 1.134 55 A HN 0.313 nan 8.150 nan 0.000 0.501 56 P HA 0.208 nan 4.420 nan 0.000 0.275 56 P C -0.339 176.968 177.300 0.012 0.000 1.227 56 P CA -0.325 62.782 63.100 0.011 0.000 0.781 56 P CB 0.758 32.464 31.700 0.011 0.000 0.906 57 E N 0.750 120.957 120.200 0.012 0.000 2.422 57 E HA 0.169 4.523 4.350 0.008 0.000 0.260 57 E C 1.440 178.050 176.600 0.016 0.000 1.108 57 E CA 1.277 57.685 56.400 0.013 0.000 0.943 57 E CB 0.154 29.861 29.700 0.012 0.000 0.961 57 E HN 0.822 nan 8.360 nan 0.000 0.443 58 G N 1.100 109.910 108.800 0.018 0.000 2.205 58 G HA2 -0.274 3.691 3.960 0.008 0.000 0.261 58 G HA3 -0.274 3.691 3.960 0.008 0.000 0.261 58 G C 0.268 175.182 174.900 0.024 0.000 0.980 58 G CA 0.425 45.538 45.100 0.022 0.000 0.632 58 G HN 0.366 nan 8.290 nan 0.000 0.533 59 V N 1.051 120.977 119.914 0.021 0.000 2.567 59 V HA 0.677 4.801 4.120 0.008 0.000 0.289 59 V C 1.877 177.984 176.094 0.022 0.000 1.049 59 V CA 0.486 62.798 62.300 0.021 0.000 0.969 59 V CB 0.658 32.492 31.823 0.017 0.000 0.995 59 V HN 1.779 nan 8.190 nan 0.000 0.471 60 G N 4.169 112.984 108.800 0.024 0.000 2.660 60 G HA2 -0.336 3.629 3.960 0.008 0.000 0.338 60 G HA3 -0.336 3.629 3.960 0.008 0.000 0.338 60 G C 0.231 175.147 174.900 0.027 0.000 1.336 60 G CA 1.056 46.171 45.100 0.025 0.000 0.990 60 G HN 0.976 nan 8.290 nan 0.000 0.537 61 R N 0.329 120.841 120.500 0.021 0.000 2.483 61 R HA 0.510 4.855 4.340 0.008 0.000 0.303 61 R C -0.323 175.988 176.300 0.019 0.000 0.987 61 R CA -0.624 55.487 56.100 0.019 0.000 0.881 61 R CB 1.020 31.331 30.300 0.019 0.000 1.177 61 R HN 0.560 nan 8.270 nan 0.000 0.451 62 K N 4.433 124.843 120.400 0.017 0.000 2.284 62 K HA 0.228 4.552 4.320 0.008 0.000 0.287 62 K C -1.263 175.353 176.600 0.027 0.000 1.081 62 K CA -0.372 55.927 56.287 0.020 0.000 0.910 62 K CB 1.120 33.630 32.500 0.016 0.000 1.088 62 K HN 0.336 nan 8.250 nan 0.000 0.478 63 V N 7.594 127.531 119.914 0.037 0.000 2.304 63 V HA 0.105 4.229 4.120 0.008 0.000 0.278 63 V C 1.226 177.348 176.094 0.048 0.000 1.018 63 V CA -0.556 61.777 62.300 0.054 0.000 0.814 63 V CB 1.141 33.009 31.823 0.075 0.000 1.021 63 V HN 0.891 nan 8.190 nan 0.000 0.440 64 L N 2.479 123.728 121.223 0.044 0.000 2.043 64 L HA -0.209 4.136 4.340 0.008 0.000 0.212 64 L C 2.164 179.059 176.870 0.041 0.000 1.075 64 L CA 1.733 56.596 54.840 0.037 0.000 0.752 64 L CB -0.213 41.867 42.059 0.034 0.000 0.891 64 L HN 0.621 nan 8.230 nan 0.000 0.432 65 E N -0.669 119.566 120.200 0.058 0.000 2.338 65 E HA -0.129 4.226 4.350 0.008 0.000 0.197 65 E C 1.679 178.295 176.600 0.026 0.000 1.007 65 E CA 0.933 57.365 56.400 0.053 0.000 0.849 65 E CB -0.005 29.755 29.700 0.100 0.000 0.774 65 E HN 0.483 nan 8.360 nan 0.000 0.506 66 M N 0.021 119.643 119.600 0.036 0.000 2.405 66 M HA 0.119 4.604 4.480 0.008 0.000 0.292 66 M C -0.128 176.187 176.300 0.025 0.000 1.111 66 M CA -0.069 55.249 55.300 0.030 0.000 0.979 66 M CB 0.684 33.314 32.600 0.050 0.000 1.426 66 M HN -0.178 nan 8.290 nan 0.000 0.509 67 T N 1.269 115.837 114.554 0.023 0.000 2.867 67 T HA 0.057 4.411 4.350 0.008 0.000 0.290 67 T C 1.389 176.098 174.700 0.015 0.000 1.025 67 T CA 1.591 63.702 62.100 0.018 0.000 1.146 67 T CB 0.521 69.399 68.868 0.016 0.000 1.024 67 T HN 0.775 nan 8.240 nan 0.000 0.519 68 G N 3.168 111.976 108.800 0.014 0.000 2.530 68 G HA2 -0.432 3.532 3.960 0.008 0.000 0.247 68 G HA3 -0.432 3.532 3.960 0.008 0.000 0.247 68 G C 1.243 176.150 174.900 0.012 0.000 1.067 68 G CA 0.946 46.053 45.100 0.011 0.000 0.650 68 G HN 0.695 nan 8.290 nan 0.000 0.531 69 M N -0.018 119.590 119.600 0.014 0.000 2.124 69 M HA -0.147 4.338 4.480 0.008 0.000 0.253 69 M C 2.557 178.868 176.300 0.018 0.000 1.077 69 M CA 2.293 57.603 55.300 0.016 0.000 1.085 69 M CB -0.563 32.050 32.600 0.021 0.000 1.320 69 M HN 0.429 nan 8.290 nan 0.000 0.404 70 L N -0.895 120.340 121.223 0.019 0.000 2.341 70 L HA -0.122 4.223 4.340 0.008 0.000 0.214 70 L C 1.862 178.741 176.870 0.014 0.000 1.115 70 L CA 0.256 55.108 54.840 0.019 0.000 0.820 70 L CB -0.859 41.212 42.059 0.020 0.000 0.944 70 L HN 0.256 nan 8.230 nan 0.000 0.452 71 D N 1.363 121.770 120.400 0.011 0.000 2.137 71 D HA -0.177 4.467 4.640 0.008 0.000 0.189 71 D C -0.434 175.870 176.300 0.007 0.000 0.998 71 D CA 1.675 55.681 54.000 0.009 0.000 0.839 71 D CB -1.748 39.056 40.800 0.008 0.000 0.962 71 D HN 0.299 nan 8.370 nan 0.000 0.446 72 P HA -0.076 nan 4.420 nan 0.000 0.228 72 P C 0.924 178.225 177.300 0.003 0.000 1.151 72 P CA 0.476 63.578 63.100 0.003 0.000 0.770 72 P CB 0.092 31.794 31.700 0.002 0.000 0.786 73 L N -0.666 120.560 121.223 0.006 0.000 2.475 73 L HA 0.193 4.537 4.340 0.008 0.000 0.250 73 L C 0.976 177.849 176.870 0.005 0.000 1.224 73 L CA 0.207 55.050 54.840 0.006 0.000 0.821 73 L CB 0.057 42.123 42.059 0.013 0.000 1.141 73 L HN -0.082 nan 8.230 nan 0.000 0.494 74 S N -1.463 114.240 115.700 0.004 0.000 2.627 74 S HA 0.190 4.665 4.470 0.008 0.000 0.283 74 S C 0.083 174.686 174.600 0.005 0.000 1.127 74 S CA -0.723 57.479 58.200 0.004 0.000 0.863 74 S CB 1.799 64.999 63.200 0.001 0.000 1.121 74 S HN 0.588 nan 8.310 nan 0.000 0.479 75 D N 1.154 121.557 120.400 0.005 0.000 2.149 75 D HA -0.185 4.459 4.640 0.008 0.000 0.194 75 D C 1.709 178.013 176.300 0.007 0.000 1.001 75 D CA 1.570 55.574 54.000 0.006 0.000 0.849 75 D CB -0.020 40.783 40.800 0.005 0.000 0.939 75 D HN 0.458 nan 8.370 nan 0.000 0.449 76 Q N 0.832 120.634 119.800 0.004 0.000 2.230 76 Q HA -0.102 4.243 4.340 0.008 0.000 0.202 76 Q C 1.258 177.260 176.000 0.004 0.000 0.963 76 Q CA 1.205 57.010 55.803 0.004 0.000 0.866 76 Q CB 0.016 28.754 28.738 0.000 0.000 0.931 76 Q HN 0.099 nan 8.270 nan 0.000 0.452 77 D N 0.025 120.426 120.400 0.002 0.000 2.097 77 D HA -0.139 4.505 4.640 0.008 0.000 0.195 77 D C 1.865 178.173 176.300 0.013 0.000 0.989 77 D CA 1.217 55.218 54.000 0.000 0.000 0.827 77 D CB -0.225 40.575 40.800 -0.001 0.000 0.966 77 D HN 0.304 nan 8.370 nan 0.000 0.456 78 L N 0.710 121.945 121.223 0.019 0.000 2.013 78 L HA -0.199 4.146 4.340 0.008 0.000 0.212 78 L C 2.464 179.356 176.870 0.037 0.000 1.073 78 L CA 1.326 56.185 54.840 0.031 0.000 0.753 78 L CB -0.504 41.568 42.059 0.021 0.000 0.890 78 L HN 0.038 nan 8.230 nan 0.000 0.432 79 E N -0.001 120.215 120.200 0.026 0.000 2.085 79 E HA -0.230 4.124 4.350 0.008 0.000 0.194 79 E C 1.809 178.430 176.600 0.034 0.000 0.994 79 E CA 1.374 57.791 56.400 0.028 0.000 0.801 79 E CB 0.108 29.819 29.700 0.018 0.000 0.743 79 E HN 0.450 nan 8.360 nan 0.000 0.453 80 D N 0.043 120.458 120.400 0.024 0.000 2.149 80 D HA -0.115 4.530 4.640 0.008 0.000 0.201 80 D C 2.013 178.335 176.300 0.037 0.000 0.972 80 D CA 0.784 54.796 54.000 0.019 0.000 0.835 80 D CB -0.045 40.750 40.800 -0.008 0.000 0.966 80 D HN 0.265 nan 8.370 nan 0.000 0.476 81 I N 1.413 122.009 120.570 0.044 0.000 2.202 81 I HA -0.231 3.943 4.170 0.008 0.000 0.242 81 I C 2.599 178.821 176.117 0.174 0.000 1.091 81 I CA 0.892 62.240 61.300 0.079 0.000 1.368 81 I CB -0.244 37.828 38.000 0.119 0.000 1.058 81 I HN -0.096 nan 8.210 nan 0.000 0.410 82 A N 0.960 123.871 122.820 0.152 0.000 1.865 82 A HA -0.226 4.098 4.320 0.008 0.000 0.217 82 A C 2.565 180.221 177.584 0.120 0.000 1.191 82 A CA 2.136 54.264 52.037 0.152 0.000 0.623 82 A CB -1.007 18.046 19.000 0.089 0.000 0.826 82 A HN 0.437 nan 8.150 nan 0.000 0.444 83 A N -1.477 121.392 122.820 0.082 0.000 1.908 83 A HA -0.131 4.193 4.320 0.008 0.000 0.218 83 A C 2.146 179.755 177.584 0.043 0.000 1.181 83 A CA 1.873 53.944 52.037 0.057 0.000 0.627 83 A CB -0.865 18.163 19.000 0.048 0.000 0.818 83 A HN 0.813 nan 8.150 nan 0.000 0.445 84 Y N -0.426 119.832 120.300 -0.069 0.000 2.049 84 Y HA -0.226 4.327 4.550 0.005 0.000 0.277 84 Y C 1.956 177.779 175.900 -0.129 0.000 1.143 84 Y CA 1.955 59.957 58.100 -0.164 0.000 1.115 84 Y CB -0.813 37.446 38.460 -0.335 0.000 0.975 84 Y HN 0.249 nan 8.280 nan 0.000 0.487 85 F N -0.016 119.737 119.950 -0.327 0.000 2.216 85 F HA -0.180 4.350 4.527 0.004 0.000 0.300 85 F C 3.050 178.702 175.800 -0.245 0.000 1.085 85 F CA 1.695 59.470 58.000 -0.374 0.000 1.326 85 F CB -1.339 37.581 39.000 -0.134 0.000 1.027 85 F HN 0.183 nan 8.300 nan 0.000 0.497 86 S N -0.348 115.377 115.700 0.041 0.000 2.400 86 S HA -0.181 4.293 4.470 0.008 0.000 0.232 86 S C 2.015 176.597 174.600 -0.030 0.000 1.025 86 S CA 1.555 59.770 58.200 0.024 0.000 0.993 86 S CB -0.592 62.634 63.200 0.043 0.000 0.808 86 S HN 0.404 nan 8.310 nan 0.000 0.478 87 S N 0.201 115.844 115.700 -0.095 0.000 2.605 87 S HA 0.272 4.746 4.470 0.008 0.000 0.217 87 S C 0.322 174.856 174.600 -0.109 0.000 0.958 87 S CA -0.588 57.560 58.200 -0.087 0.000 0.919 87 S CB -0.048 63.108 63.200 -0.073 0.000 0.780 87 S HN 0.388 nan 8.310 nan 0.000 0.507 88 Q N 2.191 121.911 119.800 -0.133 0.000 2.214 88 Q HA 0.344 4.689 4.340 0.008 0.000 0.251 88 Q C -0.427 175.548 176.000 -0.043 0.000 0.936 88 Q CA -0.418 55.325 55.803 -0.100 0.000 0.894 88 Q CB 1.425 30.093 28.738 -0.117 0.000 1.252 88 Q HN 0.583 nan 8.270 nan 0.000 0.448 89 K N 0.093 120.478 120.400 -0.026 0.000 2.316 89 K HA 0.409 4.733 4.320 0.008 0.000 0.289 89 K C 0.211 176.803 176.600 -0.013 0.000 1.070 89 K CA -0.289 55.989 56.287 -0.015 0.000 0.928 89 K CB 0.383 32.877 32.500 -0.010 0.000 1.039 89 K HN 0.609 nan 8.250 nan 0.000 0.480 90 G N 2.566 111.356 108.800 -0.015 0.000 2.594 90 G HA2 0.161 4.126 3.960 0.008 0.000 0.243 90 G HA3 0.161 4.126 3.960 0.008 0.000 0.243 90 G C -0.367 174.517 174.900 -0.028 0.000 1.229 90 G CA -0.504 44.583 45.100 -0.022 0.000 0.843 90 G HN 0.833 nan 8.290 nan 0.000 0.578 91 S N -1.324 114.353 115.700 -0.038 0.000 2.738 91 S HA 0.723 5.198 4.470 0.008 0.000 0.284 91 S C -0.252 174.306 174.600 -0.069 0.000 1.146 91 S CA -0.671 57.503 58.200 -0.042 0.000 0.997 91 S CB 1.863 65.045 63.200 -0.029 0.000 1.081 91 S HN 1.144 nan 8.310 nan 0.000 0.553 92 V N -0.799 119.074 119.914 -0.068 0.000 3.130 92 V HA 0.859 4.984 4.120 0.008 0.000 0.310 92 V C 0.128 176.185 176.094 -0.062 0.000 1.158 92 V CA 0.115 62.362 62.300 -0.088 0.000 1.029 92 V CB 1.753 33.514 31.823 -0.102 0.000 1.057 92 V HN 1.284 nan 8.190 nan 0.000 0.436 93 G N 1.658 110.416 108.800 -0.070 0.000 3.251 93 G HA2 0.605 4.570 3.960 0.008 0.000 0.248 93 G HA3 0.605 4.570 3.960 0.008 0.000 0.248 93 G C -2.211 172.688 174.900 -0.000 0.000 1.320 93 G CA -0.541 44.564 45.100 0.009 0.000 0.982 93 G HN 0.612 nan 8.290 nan 0.000 0.575 94 Y N 0.270 120.555 120.300 -0.025 0.000 2.350 94 Y HA 0.591 5.145 4.550 0.007 0.000 0.338 94 Y C 0.483 176.377 175.900 -0.011 0.000 0.961 94 Y CA -0.496 57.594 58.100 -0.018 0.000 1.100 94 Y CB 2.023 40.478 38.460 -0.009 0.000 1.179 94 Y HN 0.684 nan 8.280 nan 0.000 0.454 95 A N 3.467 126.259 122.820 -0.046 0.000 2.363 95 A HA 0.233 4.557 4.320 0.008 0.000 0.270 95 A C -0.341 177.306 177.584 0.106 0.000 1.121 95 A CA -0.592 51.449 52.037 0.007 0.000 0.800 95 A CB 0.174 19.134 19.000 -0.067 0.000 1.052 95 A HN 0.707 nan 8.150 nan 0.000 0.493 96 D N 3.686 124.143 120.400 0.095 0.000 2.450 96 D HA 0.062 4.707 4.640 0.008 0.000 0.247 96 D C -1.008 175.347 176.300 0.091 0.000 1.162 96 D CA -1.512 52.545 54.000 0.095 0.000 0.879 96 D CB 1.043 41.884 40.800 0.068 0.000 1.163 96 D HN 0.264 nan 8.370 nan 0.000 0.472 97 P HA -0.236 nan 4.420 nan 0.000 0.215 97 P C 1.083 178.421 177.300 0.063 0.000 1.157 97 P CA 1.698 64.849 63.100 0.085 0.000 0.874 97 P CB 0.093 31.842 31.700 0.081 0.000 0.790 98 A N -0.049 122.802 122.820 0.051 0.000 1.873 98 A HA -0.183 4.142 4.320 0.008 0.000 0.218 98 A C 2.349 179.955 177.584 0.036 0.000 1.193 98 A CA 2.024 54.083 52.037 0.037 0.000 0.629 98 A CB -1.655 17.364 19.000 0.030 0.000 0.826 98 A HN 0.129 nan 8.150 nan 0.000 0.447 99 L N -0.515 120.735 121.223 0.044 0.000 2.156 99 L HA -0.028 4.316 4.340 0.008 0.000 0.208 99 L C 2.932 179.837 176.870 0.059 0.000 1.095 99 L CA 1.486 56.353 54.840 0.045 0.000 0.770 99 L CB -0.692 41.397 42.059 0.050 0.000 0.914 99 L HN 0.387 nan 8.230 nan 0.000 0.439 100 A N -0.753 122.119 122.820 0.086 0.000 1.978 100 A HA -0.243 4.081 4.320 0.008 0.000 0.220 100 A C 2.368 179.992 177.584 0.066 0.000 1.170 100 A CA 1.767 53.893 52.037 0.149 0.000 0.636 100 A CB -0.364 18.731 19.000 0.158 0.000 0.810 100 A HN 0.242 nan 8.150 nan 0.000 0.448 101 K N -0.577 119.837 120.400 0.023 0.000 2.062 101 K HA -0.097 4.228 4.320 0.008 0.000 0.205 101 K C 2.281 178.840 176.600 -0.069 0.000 1.051 101 K CA 1.553 57.826 56.287 -0.025 0.000 0.941 101 K CB -0.242 32.255 32.500 -0.004 0.000 0.719 101 K HN 0.668 nan 8.250 nan 0.000 0.440 102 Q N -0.706 119.069 119.800 -0.042 0.000 2.084 102 Q HA -0.105 4.239 4.340 0.008 0.000 0.202 102 Q C 1.880 177.828 176.000 -0.086 0.000 0.978 102 Q CA 1.870 57.644 55.803 -0.048 0.000 0.844 102 Q CB -0.265 28.462 28.738 -0.018 0.000 0.898 102 Q HN 0.394 nan 8.270 nan 0.000 0.426 103 G N 0.308 109.052 108.800 -0.093 0.000 2.421 103 G HA2 -0.261 3.703 3.960 0.008 0.000 0.217 103 G HA3 -0.261 3.703 3.960 0.008 0.000 0.217 103 G C 1.175 175.760 174.900 -0.524 0.000 1.143 103 G CA 0.678 45.698 45.100 -0.134 0.000 0.784 103 G HN 0.521 nan 8.290 nan 0.000 0.541 104 E N 0.457 120.170 120.200 -0.811 0.000 2.072 104 E HA -0.110 4.245 4.350 0.008 0.000 0.191 104 E C 2.326 178.654 176.600 -0.455 0.000 0.985 104 E CA 0.956 56.643 56.400 -1.189 0.000 0.801 104 E CB -0.073 29.252 29.700 -0.626 0.000 0.750 104 E HN 0.362 nan 8.360 nan 0.000 0.452 105 K N 0.191 120.441 120.400 -0.251 0.000 2.026 105 K HA -0.120 4.205 4.320 0.008 0.000 0.208 105 K C 2.275 178.818 176.600 -0.096 0.000 1.048 105 K CA 1.240 57.450 56.287 -0.129 0.000 0.929 105 K CB -0.111 32.337 32.500 -0.086 0.000 0.713 105 K HN 0.178 nan 8.250 nan 0.000 0.439 106 L N -0.247 120.924 121.223 -0.087 0.000 2.093 106 L HA -0.166 4.179 4.340 0.008 0.000 0.208 106 L C 2.293 179.150 176.870 -0.021 0.000 1.085 106 L CA 0.952 55.767 54.840 -0.043 0.000 0.755 106 L CB -0.297 41.752 42.059 -0.016 0.000 0.904 106 L HN 0.116 nan 8.230 nan 0.000 0.435 107 F N 0.700 120.550 119.950 -0.167 0.000 2.102 107 F HA -0.191 4.341 4.527 0.008 0.000 0.298 107 F C 2.674 178.436 175.800 -0.063 0.000 1.105 107 F CA 1.575 59.521 58.000 -0.090 0.000 1.239 107 F CB -0.036 38.924 39.000 -0.067 0.000 0.991 107 F HN -0.105 nan 8.300 nan 0.000 0.474 108 R N -0.976 119.548 120.500 0.040 0.000 2.127 108 R HA 0.103 4.448 4.340 0.008 0.000 0.217 108 R C 2.288 178.551 176.300 -0.062 0.000 1.074 108 R CA 1.000 57.099 56.100 -0.003 0.000 0.991 108 R CB -0.730 29.591 30.300 0.034 0.000 0.895 108 R HN 0.403 nan 8.270 nan 0.000 0.450 109 G N 0.081 108.842 108.800 -0.066 0.000 2.673 109 G HA2 0.312 4.277 3.960 0.008 0.000 0.208 109 G HA3 0.312 4.277 3.960 0.008 0.000 0.208 109 G C 0.716 175.570 174.900 -0.076 0.000 1.128 109 G CA 0.430 45.491 45.100 -0.065 0.000 0.805 109 G HN 0.530 nan 8.290 nan 0.000 0.526 110 G N 0.358 109.107 108.800 -0.085 0.000 2.539 110 G HA2 -0.225 3.739 3.960 0.008 0.000 0.256 110 G HA3 -0.225 3.739 3.960 0.008 0.000 0.256 110 G C -0.242 174.622 174.900 -0.060 0.000 1.233 110 G CA 0.172 45.222 45.100 -0.083 0.000 0.936 110 G HN 0.607 nan 8.290 nan 0.000 0.571 111 K N -0.097 120.269 120.400 -0.055 0.000 2.895 111 K HA 0.453 4.777 4.320 0.008 0.000 0.191 111 K C 1.313 177.889 176.600 -0.041 0.000 1.117 111 K CA -0.513 55.748 56.287 -0.043 0.000 0.988 111 K CB 0.793 33.272 32.500 -0.036 0.000 1.181 111 K HN 0.351 nan 8.250 nan 0.000 0.598 112 L N 0.953 122.152 121.223 -0.041 0.000 2.042 112 L HA -0.274 4.071 4.340 0.008 0.000 0.210 112 L C 1.491 178.343 176.870 -0.031 0.000 1.076 112 L CA 1.972 56.789 54.840 -0.038 0.000 0.749 112 L CB -0.216 41.822 42.059 -0.036 0.000 0.893 112 L HN 0.608 nan 8.230 nan 0.000 0.432 113 D N -1.815 118.568 120.400 -0.027 0.000 2.263 113 D HA -0.220 4.425 4.640 0.008 0.000 0.208 113 D C 1.737 178.023 176.300 -0.022 0.000 0.971 113 D CA 0.776 54.762 54.000 -0.023 0.000 0.867 113 D CB -0.223 40.565 40.800 -0.019 0.000 0.929 113 D HN 0.252 nan 8.370 nan 0.000 0.492 114 Q N -0.358 119.428 119.800 -0.025 0.000 2.282 114 Q HA 0.242 4.586 4.340 0.008 0.000 0.206 114 Q C 1.326 177.309 176.000 -0.028 0.000 0.878 114 Q CA 0.575 56.364 55.803 -0.024 0.000 0.944 114 Q CB 0.740 29.465 28.738 -0.023 0.000 1.100 114 Q HN 0.474 nan 8.270 nan 0.000 0.509 115 G N 1.835 110.616 108.800 -0.032 0.000 2.176 115 G HA2 -0.288 3.677 3.960 0.008 0.000 0.252 115 G HA3 -0.288 3.677 3.960 0.008 0.000 0.252 115 G C -0.040 174.833 174.900 -0.045 0.000 1.024 115 G CA 0.575 45.653 45.100 -0.036 0.000 0.755 115 G HN 0.339 nan 8.290 nan 0.000 0.507 116 M N 1.682 121.252 119.600 -0.050 0.000 2.149 116 M HA 0.460 4.944 4.480 0.008 0.000 0.342 116 M C -2.204 174.050 176.300 -0.077 0.000 1.068 116 M CA -2.346 52.917 55.300 -0.063 0.000 0.991 116 M CB 1.907 34.473 32.600 -0.057 0.000 1.596 116 M HN 0.027 nan 8.290 nan 0.000 0.439 117 P HA 0.224 nan 4.420 nan 0.000 0.274 117 P C -0.855 176.360 177.300 -0.142 0.000 1.231 117 P CA -0.260 62.772 63.100 -0.113 0.000 0.790 117 P CB 0.677 32.301 31.700 -0.125 0.000 0.951 118 A N 1.744 124.472 122.820 -0.153 0.000 2.429 118 A HA 0.073 4.398 4.320 0.008 0.000 0.242 118 A C 1.525 178.932 177.584 -0.294 0.000 1.088 118 A CA -0.115 51.798 52.037 -0.207 0.000 0.784 118 A CB -0.691 18.199 19.000 -0.183 0.000 1.038 118 A HN 0.702 nan 8.150 nan 0.000 0.501 119 C N -0.493 118.518 119.300 -0.482 0.000 2.533 119 C HA 0.022 4.486 4.460 0.008 0.000 0.272 119 C C 2.778 177.418 174.990 -0.584 0.000 1.371 119 C CA 0.820 59.490 59.018 -0.580 0.000 1.758 119 C CB -1.667 25.502 27.740 -0.952 0.000 1.972 119 C HN 0.989 nan 8.230 nan 0.000 0.522 120 T N 0.135 114.340 114.554 -0.582 0.000 2.759 120 T HA -0.092 4.262 4.350 0.008 0.000 0.269 120 T C 1.985 176.598 174.700 -0.146 0.000 1.042 120 T CA 1.888 63.831 62.100 -0.261 0.000 1.140 120 T CB -0.822 67.983 68.868 -0.105 0.000 0.864 120 T HN 0.508 nan 8.240 nan 0.000 0.455 121 G N -0.326 108.366 108.800 -0.181 0.000 2.470 121 G HA2 -0.123 3.842 3.960 0.008 0.000 0.220 121 G HA3 -0.123 3.842 3.960 0.008 0.000 0.220 121 G C 1.542 176.335 174.900 -0.177 0.000 1.121 121 G CA 0.959 45.974 45.100 -0.142 0.000 0.766 121 G HN 0.647 nan 8.290 nan 0.000 0.553 122 C N -1.657 117.431 119.300 -0.352 0.000 2.800 122 C HA 0.326 4.790 4.460 0.008 0.000 0.379 122 C C 1.688 176.397 174.990 -0.468 0.000 1.304 122 C CA -0.171 58.460 59.018 -0.645 0.000 1.960 122 C CB -0.268 26.640 27.740 -1.386 0.000 2.599 122 C HN 0.487 nan 8.230 nan 0.000 0.578 123 H N 0.859 119.878 119.070 -0.084 0.000 2.652 123 H HA 0.498 5.059 4.556 0.008 0.000 0.274 123 H C 0.975 176.378 175.328 0.125 0.000 1.021 123 H CA 1.055 57.135 56.048 0.054 0.000 1.187 123 H CB 0.114 29.928 29.762 0.086 0.000 1.505 123 H HN 0.445 nan 8.280 nan 0.000 0.530 124 A N 1.245 124.153 122.820 0.147 0.000 2.436 124 A HA -0.132 4.192 4.320 0.008 0.000 0.686 124 A C -1.901 175.821 177.584 0.230 0.000 0.139 124 A CA -0.252 51.872 52.037 0.145 0.000 0.025 124 A CB -1.257 17.820 19.000 0.129 0.000 3.974 124 A HN 0.150 nan 8.150 nan 0.000 0.548 125 P HA -0.079 nan 4.420 nan 0.000 0.222 125 P C 0.740 178.167 177.300 0.211 0.000 1.147 125 P CA 1.811 65.041 63.100 0.217 0.000 0.790 125 P CB -0.068 31.699 31.700 0.111 0.000 0.780 126 N N -2.160 116.610 118.700 0.118 0.000 2.351 126 N HA 0.173 4.917 4.740 0.008 0.000 0.254 126 N C 0.958 176.465 175.510 -0.005 0.000 1.241 126 N CA 0.002 53.046 53.050 -0.010 0.000 0.883 126 N CB -0.718 37.735 38.487 -0.056 0.000 1.202 126 N HN 0.044 nan 8.380 nan 0.000 0.512 127 G N 0.456 109.331 108.800 0.125 0.000 2.180 127 G HA2 -0.372 3.593 3.960 0.008 0.000 0.263 127 G HA3 -0.372 3.593 3.960 0.008 0.000 0.263 127 G C 0.918 175.883 174.900 0.109 0.000 0.989 127 G CA 0.918 46.105 45.100 0.145 0.000 0.692 127 G HN 0.926 nan 8.290 nan 0.000 0.526 128 V N -1.901 118.066 119.914 0.089 0.000 3.026 128 V HA 0.410 4.535 4.120 0.008 0.000 0.265 128 V C 1.849 178.000 176.094 0.095 0.000 1.121 128 V CA 1.462 63.804 62.300 0.069 0.000 1.142 128 V CB -0.917 30.936 31.823 0.051 0.000 0.730 128 V HN 2.440 nan 8.190 nan 0.000 0.503 129 G N 0.356 109.246 108.800 0.151 0.000 2.681 129 G HA2 -0.285 3.680 3.960 0.008 0.000 0.220 129 G HA3 -0.285 3.680 3.960 0.008 0.000 0.220 129 G C -0.401 174.582 174.900 0.139 0.000 1.353 129 G CA 0.077 45.286 45.100 0.182 0.000 0.872 129 G HN 1.002 nan 8.290 nan 0.000 0.557 130 N N -0.417 118.366 118.700 0.139 0.000 2.581 130 N HA 0.413 5.158 4.740 0.008 0.000 0.279 130 N C 0.594 176.080 175.510 -0.040 0.000 1.124 130 N CA -0.167 52.918 53.050 0.058 0.000 0.833 130 N CB 0.866 39.420 38.487 0.111 0.000 1.338 130 N HN 0.451 nan 8.380 nan 0.000 0.533 131 D N 1.672 122.062 120.400 -0.016 0.000 2.286 131 D HA -0.253 4.392 4.640 0.008 0.000 0.197 131 D C 1.854 178.110 176.300 -0.075 0.000 1.015 131 D CA 1.352 55.340 54.000 -0.020 0.000 0.871 131 D CB -0.057 40.739 40.800 -0.006 0.000 1.044 131 D HN 0.449 nan 8.370 nan 0.000 0.459 132 L N 0.466 121.635 121.223 -0.089 0.000 2.021 132 L HA -0.199 4.145 4.340 0.008 0.000 0.215 132 L C 1.938 178.687 176.870 -0.202 0.000 1.074 132 L CA 2.418 57.192 54.840 -0.111 0.000 0.760 132 L CB -0.910 41.096 42.059 -0.088 0.000 0.889 132 L HN 0.090 nan 8.230 nan 0.000 0.433 133 A N -1.146 121.459 122.820 -0.359 0.000 2.119 133 A HA 0.315 4.639 4.320 0.008 0.000 0.216 133 A C 1.687 178.771 177.584 -0.832 0.000 1.152 133 A CA 0.788 52.402 52.037 -0.706 0.000 0.708 133 A CB -1.022 17.292 19.000 -1.144 0.000 0.805 133 A HN 1.111 nan 8.150 nan 0.000 0.460 134 G N -1.531 106.996 108.800 -0.455 0.000 2.225 134 G HA2 -0.204 3.761 3.960 0.008 0.000 0.264 134 G HA3 -0.204 3.761 3.960 0.008 0.000 0.264 134 G C -0.350 174.552 174.900 0.003 0.000 1.060 134 G CA 0.070 45.079 45.100 -0.151 0.000 0.833 134 G HN 0.295 nan 8.290 nan 0.000 0.498 135 F N 1.601 121.555 119.950 0.006 0.000 2.361 135 F HA 0.435 4.966 4.527 0.007 0.000 0.364 135 F C -1.183 174.589 175.800 -0.046 0.000 1.120 135 F CA -3.610 54.348 58.000 -0.069 0.000 1.102 135 F CB 1.337 40.195 39.000 -0.235 0.000 1.183 135 F HN -0.056 nan 8.300 nan 0.000 0.476 136 P HA -0.047 nan 4.420 nan 0.000 0.267 136 P C -0.180 177.127 177.300 0.012 0.000 1.200 136 P CA -0.317 62.579 63.100 -0.341 0.000 0.772 136 P CB 1.031 32.014 31.700 -1.196 0.000 0.855 137 K N 2.818 123.200 120.400 -0.030 0.000 2.382 137 K HA 0.114 4.438 4.320 0.008 0.000 0.275 137 K C 0.338 176.932 176.600 -0.010 0.000 1.009 137 K CA -0.016 56.289 56.287 0.031 0.000 0.970 137 K CB 0.177 32.689 32.500 0.021 0.000 0.934 137 K HN 0.463 nan 8.250 nan 0.000 0.479 138 L N 2.662 123.885 121.223 -0.001 0.000 2.730 138 L HA 0.221 4.565 4.340 0.008 0.000 0.236 138 L C 1.206 178.036 176.870 -0.066 0.000 1.061 138 L CA -0.199 54.616 54.840 -0.043 0.000 0.898 138 L CB 0.276 42.286 42.059 -0.081 0.000 1.270 138 L HN 0.785 nan 8.230 nan 0.000 0.500 139 G N -0.254 108.498 108.800 -0.081 0.000 2.353 139 G HA2 0.331 4.296 3.960 0.008 0.000 0.239 139 G HA3 0.331 4.296 3.960 0.008 0.000 0.239 139 G C 1.131 175.960 174.900 -0.117 0.000 1.295 139 G CA 0.603 45.619 45.100 -0.140 0.000 0.884 139 G HN 0.441 nan 8.290 nan 0.000 0.537 140 G N 0.591 109.302 108.800 -0.149 0.000 2.234 140 G HA2 -0.281 3.684 3.960 0.008 0.000 0.260 140 G HA3 -0.281 3.684 3.960 0.008 0.000 0.260 140 G C 0.666 175.459 174.900 -0.178 0.000 0.987 140 G CA 0.888 45.902 45.100 -0.142 0.000 0.625 140 G HN 1.042 nan 8.290 nan 0.000 0.532 141 Q N 1.530 121.249 119.800 -0.136 0.000 2.421 141 Q HA 0.357 4.701 4.340 0.008 0.000 0.255 141 Q C 0.519 176.455 176.000 -0.107 0.000 1.013 141 Q CA -0.192 55.540 55.803 -0.120 0.000 0.895 141 Q CB 0.195 28.947 28.738 0.023 0.000 1.271 141 Q HN 0.483 nan 8.270 nan 0.000 0.460 142 H N 2.798 121.909 119.070 0.069 0.000 3.004 142 H HA 0.036 4.596 4.556 0.008 0.000 0.316 142 H C 0.764 176.145 175.328 0.088 0.000 1.014 142 H CA 0.570 56.659 56.048 0.069 0.000 1.454 142 H CB 0.859 30.663 29.762 0.070 0.000 1.472 142 H HN 0.851 nan 8.280 nan 0.000 0.571 143 A N 4.450 127.369 122.820 0.164 0.000 1.903 143 A HA -0.258 4.067 4.320 0.008 0.000 0.219 143 A C 2.470 180.110 177.584 0.093 0.000 1.191 143 A CA 2.128 54.223 52.037 0.097 0.000 0.638 143 A CB -0.753 18.289 19.000 0.070 0.000 0.823 143 A HN 0.802 nan 8.150 nan 0.000 0.451 144 A N -1.723 121.159 122.820 0.103 0.000 1.908 144 A HA -0.128 4.197 4.320 0.008 0.000 0.218 144 A C 2.171 179.800 177.584 0.075 0.000 1.181 144 A CA 1.819 53.890 52.037 0.057 0.000 0.627 144 A CB -0.777 18.230 19.000 0.013 0.000 0.818 144 A HN 0.828 nan 8.150 nan 0.000 0.445 145 Y N 0.999 121.320 120.300 0.035 0.000 2.184 145 Y HA -0.131 4.425 4.550 0.009 0.000 0.290 145 Y C 2.613 178.534 175.900 0.035 0.000 1.129 145 Y CA 2.201 60.323 58.100 0.036 0.000 1.144 145 Y CB -0.768 37.746 38.460 0.091 0.000 0.995 145 Y HN 0.281 nan 8.280 nan 0.000 0.513 146 T N 0.912 115.455 114.554 -0.018 0.000 2.720 146 T HA -0.218 4.136 4.350 0.008 0.000 0.268 146 T C 2.102 176.733 174.700 -0.114 0.000 1.037 146 T CA 1.576 63.622 62.100 -0.090 0.000 1.144 146 T CB -0.784 68.106 68.868 0.036 0.000 0.864 146 T HN 0.501 nan 8.240 nan 0.000 0.444 147 A N 1.489 124.272 122.820 -0.061 0.000 1.902 147 A HA -0.093 4.231 4.320 0.008 0.000 0.217 147 A C 2.224 179.756 177.584 -0.087 0.000 1.181 147 A CA 1.835 53.845 52.037 -0.045 0.000 0.623 147 A CB -0.517 18.473 19.000 -0.016 0.000 0.818 147 A HN 0.471 nan 8.150 nan 0.000 0.443 148 K N -0.937 119.380 120.400 -0.139 0.000 2.097 148 K HA -0.190 4.134 4.320 0.008 0.000 0.206 148 K C 2.060 178.522 176.600 -0.230 0.000 1.049 148 K CA 1.414 57.605 56.287 -0.160 0.000 0.933 148 K CB -0.098 32.310 32.500 -0.153 0.000 0.717 148 K HN 0.382 nan 8.250 nan 0.000 0.442 149 Q N 0.756 120.346 119.800 -0.349 0.000 2.079 149 Q HA -0.087 4.257 4.340 0.008 0.000 0.200 149 Q C 2.256 178.160 176.000 -0.159 0.000 0.974 149 Q CA 1.102 56.672 55.803 -0.387 0.000 0.840 149 Q CB -0.294 28.194 28.738 -0.417 0.000 0.898 149 Q HN 0.368 nan 8.270 nan 0.000 0.430 150 L N 0.337 121.558 121.223 -0.004 0.000 2.046 150 L HA -0.183 4.161 4.340 0.008 0.000 0.208 150 L C 2.343 179.265 176.870 0.086 0.000 1.077 150 L CA 1.556 56.473 54.840 0.128 0.000 0.747 150 L CB -0.809 41.295 42.059 0.076 0.000 0.896 150 L HN 0.231 nan 8.230 nan 0.000 0.432 151 T N -1.144 113.412 114.554 0.004 0.000 2.708 151 T HA -0.180 4.175 4.350 0.008 0.000 0.266 151 T C 1.441 176.136 174.700 -0.007 0.000 1.037 151 T CA 1.524 63.623 62.100 -0.002 0.000 1.146 151 T CB -0.307 68.545 68.868 -0.026 0.000 0.865 151 T HN 0.277 nan 8.240 nan 0.000 0.435 152 D N 0.562 120.916 120.400 -0.076 0.000 2.149 152 D HA -0.029 4.616 4.640 0.008 0.000 0.198 152 D C 1.759 178.029 176.300 -0.049 0.000 0.990 152 D CA 0.763 54.697 54.000 -0.110 0.000 0.839 152 D CB -0.423 40.240 40.800 -0.228 0.000 0.948 152 D HN 0.280 nan 8.370 nan 0.000 0.460 153 F N 0.791 120.734 119.950 -0.012 0.000 2.113 153 F HA -0.023 4.509 4.527 0.008 0.000 0.297 153 F C 2.484 178.283 175.800 -0.001 0.000 1.103 153 F CA 0.817 58.818 58.000 0.000 0.000 1.248 153 F CB -0.518 38.483 39.000 0.002 0.000 0.999 153 F HN -0.126 nan 8.300 nan 0.000 0.475 154 R N 0.427 121.044 120.500 0.195 0.000 2.120 154 R HA -0.142 4.203 4.340 0.008 0.000 0.234 154 R C 1.389 177.731 176.300 0.069 0.000 1.123 154 R CA 1.440 57.600 56.100 0.101 0.000 0.975 154 R CB -0.089 30.251 30.300 0.067 0.000 0.866 154 R HN 0.148 nan 8.270 nan 0.000 0.446 155 E N -0.902 119.333 120.200 0.058 0.000 2.479 155 E HA 0.081 4.436 4.350 0.008 0.000 0.193 155 E C 0.851 177.475 176.600 0.039 0.000 1.049 155 E CA 0.685 57.105 56.400 0.035 0.000 0.870 155 E CB 0.797 30.506 29.700 0.015 0.000 0.944 155 E HN 0.574 nan 8.360 nan 0.000 0.492 156 G N 1.931 110.770 108.800 0.065 0.000 2.153 156 G HA2 -0.377 3.588 3.960 0.008 0.000 0.252 156 G HA3 -0.377 3.588 3.960 0.008 0.000 0.252 156 G C 0.801 175.726 174.900 0.042 0.000 0.994 156 G CA 0.716 45.856 45.100 0.067 0.000 0.698 156 G HN 0.399 nan 8.290 nan 0.000 0.521 157 N N -0.790 117.919 118.700 0.016 0.000 2.376 157 N HA 0.057 4.801 4.740 0.008 0.000 0.177 157 N C 1.254 176.742 175.510 -0.036 0.000 1.024 157 N CA 0.337 53.379 53.050 -0.013 0.000 0.893 157 N CB 0.161 38.628 38.487 -0.033 0.000 0.980 157 N HN 0.441 nan 8.380 nan 0.000 0.439 158 R N 1.024 121.481 120.500 -0.071 0.000 2.310 158 R HA 0.172 4.517 4.340 0.008 0.000 0.324 158 R C -0.372 175.973 176.300 0.075 0.000 0.955 158 R CA -0.074 55.952 56.100 -0.124 0.000 0.830 158 R CB 0.750 30.741 30.300 -0.516 0.000 1.154 158 R HN 0.038 nan 8.270 nan 0.000 0.458 159 T N -0.295 114.321 114.554 0.103 0.000 3.170 159 T HA 0.011 4.365 4.350 0.008 0.000 0.288 159 T C 0.582 175.376 174.700 0.156 0.000 0.992 159 T CA -0.486 61.706 62.100 0.153 0.000 0.909 159 T CB -0.104 68.819 68.868 0.092 0.000 1.133 159 T HN 0.641 nan 8.240 nan 0.000 0.530 160 N N 2.056 120.859 118.700 0.171 0.000 2.434 160 N HA -0.061 4.684 4.740 0.008 0.000 0.196 160 N C 0.700 176.330 175.510 0.201 0.000 1.183 160 N CA 0.394 53.534 53.050 0.150 0.000 0.849 160 N CB -0.179 38.372 38.487 0.107 0.000 0.992 160 N HN 0.592 nan 8.380 nan 0.000 0.460 161 D N -0.770 119.785 120.400 0.258 0.000 2.323 161 D HA 0.132 4.776 4.640 0.008 0.000 0.209 161 D C 1.020 177.390 176.300 0.117 0.000 0.973 161 D CA 0.752 54.870 54.000 0.196 0.000 0.874 161 D CB -0.098 40.766 40.800 0.107 0.000 0.930 161 D HN 0.363 nan 8.370 nan 0.000 0.521 162 G N 0.390 109.253 108.800 0.105 0.000 2.498 162 G HA2 -0.209 3.756 3.960 0.008 0.000 0.651 162 G HA3 -0.209 3.756 3.960 0.008 0.000 0.651 162 G C -0.099 174.833 174.900 0.053 0.000 1.284 162 G CA -0.052 45.091 45.100 0.072 0.000 0.950 162 G HN -0.014 nan 8.290 nan 0.000 0.511 163 D N 0.036 120.461 120.400 0.042 0.000 2.218 163 D HA -0.094 4.551 4.640 0.008 0.000 0.204 163 D C 2.673 178.987 176.300 0.024 0.000 0.976 163 D CA 2.190 56.209 54.000 0.031 0.000 0.853 163 D CB -0.308 40.507 40.800 0.026 0.000 0.939 163 D HN 0.713 nan 8.370 nan 0.000 0.481 164 T N -1.570 112.999 114.554 0.024 0.000 3.035 164 T HA -0.048 4.307 4.350 0.008 0.000 0.268 164 T C 1.379 176.079 174.700 0.001 0.000 1.109 164 T CA 0.118 62.226 62.100 0.014 0.000 1.119 164 T CB -0.309 68.570 68.868 0.019 0.000 0.900 164 T HN 0.131 nan 8.240 nan 0.000 0.503 165 M N 0.013 119.618 119.600 0.008 0.000 2.333 165 M HA -0.198 4.286 4.480 0.008 0.000 0.199 165 M C 0.779 177.043 176.300 -0.059 0.000 0.376 165 M CA 0.192 55.488 55.300 -0.008 0.000 0.440 165 M CB -1.836 30.765 32.600 0.002 0.000 1.506 165 M HN 0.351 nan 8.290 nan 0.000 0.889 166 I N -0.762 119.766 120.570 -0.070 0.000 2.194 166 I HA -0.328 3.846 4.170 0.008 0.000 0.246 166 I C 2.456 178.446 176.117 -0.211 0.000 1.093 166 I CA 1.548 62.778 61.300 -0.117 0.000 1.355 166 I CB -0.261 37.680 38.000 -0.098 0.000 1.046 166 I HN 0.553 nan 8.210 nan 0.000 0.413 167 M N -0.235 119.153 119.600 -0.354 0.000 2.287 167 M HA -0.053 4.432 4.480 0.008 0.000 0.266 167 M C 2.346 178.338 176.300 -0.512 0.000 1.079 167 M CA 1.438 56.349 55.300 -0.649 0.000 1.146 167 M CB -0.935 30.763 32.600 -1.504 0.000 1.374 167 M HN 0.151 nan 8.290 nan 0.000 0.435 168 R N -0.432 119.890 120.500 -0.296 0.000 2.096 168 R HA -0.066 4.279 4.340 0.008 0.000 0.235 168 R C 2.277 178.549 176.300 -0.046 0.000 1.127 168 R CA 1.364 57.439 56.100 -0.042 0.000 0.968 168 R CB -0.695 29.642 30.300 0.061 0.000 0.861 168 R HN 0.463 nan 8.270 nan 0.000 0.440 169 G N 0.244 108.998 108.800 -0.076 0.000 2.408 169 G HA2 -0.183 3.781 3.960 0.008 0.000 0.217 169 G HA3 -0.183 3.781 3.960 0.008 0.000 0.217 169 G C 1.437 176.296 174.900 -0.070 0.000 1.150 169 G CA 0.428 45.493 45.100 -0.059 0.000 0.776 169 G HN 0.110 nan 8.290 nan 0.000 0.542 170 V N 1.396 121.245 119.914 -0.109 0.000 2.283 170 V HA -0.054 4.070 4.120 0.008 0.000 0.243 170 V C 3.310 179.365 176.094 -0.065 0.000 1.039 170 V CA 1.976 64.215 62.300 -0.101 0.000 1.016 170 V CB -0.685 31.054 31.823 -0.140 0.000 0.650 170 V HN 0.439 nan 8.190 nan 0.000 0.449 171 A N -0.115 122.670 122.820 -0.059 0.000 2.019 171 A HA -0.099 4.225 4.320 0.008 0.000 0.219 171 A C 2.349 179.943 177.584 0.016 0.000 1.164 171 A CA 1.795 53.836 52.037 0.007 0.000 0.644 171 A CB -0.676 18.377 19.000 0.088 0.000 0.805 171 A HN 0.596 nan 8.150 nan 0.000 0.449 172 A N -0.392 122.430 122.820 0.004 0.000 2.076 172 A HA -0.129 4.195 4.320 0.008 0.000 0.220 172 A C 1.806 179.389 177.584 -0.001 0.000 1.160 172 A CA 1.930 53.971 52.037 0.007 0.000 0.653 172 A CB -0.262 18.738 19.000 0.001 0.000 0.801 172 A HN 0.415 nan 8.150 nan 0.000 0.455 173 K N -0.674 119.720 120.400 -0.010 0.000 2.417 173 K HA 0.379 4.704 4.320 0.008 0.000 0.196 173 K C -0.369 176.226 176.600 -0.008 0.000 1.023 173 K CA 0.105 56.384 56.287 -0.013 0.000 1.122 173 K CB 0.103 32.588 32.500 -0.024 0.000 0.850 173 K HN 0.426 nan 8.250 nan 0.000 0.521 174 L N 0.972 122.195 121.223 0.000 0.000 2.317 174 L HA 0.356 4.700 4.340 0.008 0.000 0.281 174 L C 0.273 177.148 176.870 0.008 0.000 1.024 174 L CA -0.835 54.008 54.840 0.005 0.000 0.810 174 L CB 1.760 43.827 42.059 0.013 0.000 1.240 174 L HN 0.048 nan 8.230 nan 0.000 0.427 175 S N 0.742 116.446 115.700 0.006 0.000 2.693 175 S HA 0.299 4.774 4.470 0.008 0.000 0.276 175 S C 0.728 175.333 174.600 0.009 0.000 1.192 175 S CA -0.844 57.359 58.200 0.006 0.000 0.994 175 S CB 1.213 64.414 63.200 0.003 0.000 1.012 175 S HN 0.581 nan 8.310 nan 0.000 0.550 176 N N 1.125 119.829 118.700 0.007 0.000 2.149 176 N HA -0.122 4.623 4.740 0.008 0.000 0.188 176 N C 1.397 176.912 175.510 0.009 0.000 1.019 176 N CA 1.331 54.385 53.050 0.008 0.000 0.857 176 N CB -0.598 37.891 38.487 0.005 0.000 0.997 176 N HN 0.690 nan 8.380 nan 0.000 0.426 177 K N 1.350 121.755 120.400 0.008 0.000 2.155 177 K HA -0.049 4.276 4.320 0.008 0.000 0.203 177 K C 1.074 177.681 176.600 0.012 0.000 1.052 177 K CA 1.078 57.370 56.287 0.009 0.000 0.948 177 K CB -0.149 32.355 32.500 0.005 0.000 0.728 177 K HN 0.013 nan 8.250 nan 0.000 0.448 178 D N 0.346 120.752 120.400 0.011 0.000 2.084 178 D HA -0.117 4.527 4.640 0.008 0.000 0.196 178 D C 1.936 178.252 176.300 0.026 0.000 0.985 178 D CA 1.421 55.429 54.000 0.014 0.000 0.826 178 D CB -0.155 40.651 40.800 0.010 0.000 0.978 178 D HN 0.236 nan 8.370 nan 0.000 0.456 179 I N 0.993 121.578 120.570 0.026 0.000 2.208 179 I HA -0.243 3.931 4.170 0.008 0.000 0.245 179 I C 2.464 178.601 176.117 0.033 0.000 1.097 179 I CA 1.113 62.432 61.300 0.032 0.000 1.363 179 I CB -0.204 37.809 38.000 0.023 0.000 1.051 179 I HN 0.046 nan 8.210 nan 0.000 0.413 180 E N 1.136 121.352 120.200 0.026 0.000 2.072 180 E HA -0.226 4.128 4.350 0.008 0.000 0.191 180 E C 2.249 178.872 176.600 0.038 0.000 0.985 180 E CA 1.306 57.722 56.400 0.027 0.000 0.801 180 E CB 0.018 29.730 29.700 0.019 0.000 0.750 180 E HN 0.494 nan 8.360 nan 0.000 0.452 181 A N 0.728 123.571 122.820 0.038 0.000 1.898 181 A HA -0.059 4.266 4.320 0.008 0.000 0.214 181 A C 2.144 179.775 177.584 0.078 0.000 1.183 181 A CA 0.665 52.730 52.037 0.046 0.000 0.622 181 A CB -0.552 18.463 19.000 0.024 0.000 0.824 181 A HN 0.264 nan 8.150 nan 0.000 0.444 182 L N -0.228 121.045 121.223 0.082 0.000 1.970 182 L HA -0.223 4.122 4.340 0.008 0.000 0.212 182 L C 2.934 179.882 176.870 0.130 0.000 1.071 182 L CA 1.761 56.684 54.840 0.138 0.000 0.751 182 L CB -0.549 41.593 42.059 0.139 0.000 0.889 182 L HN 0.345 nan 8.230 nan 0.000 0.432 183 S N -0.879 114.869 115.700 0.080 0.000 2.378 183 S HA -0.306 4.169 4.470 0.008 0.000 0.229 183 S C 2.180 176.802 174.600 0.038 0.000 1.052 183 S CA 1.940 60.170 58.200 0.051 0.000 1.084 183 S CB -0.488 62.736 63.200 0.040 0.000 0.950 183 S HN 0.429 nan 8.310 nan 0.000 0.440 184 S N -0.247 115.485 115.700 0.053 0.000 2.356 184 S HA -0.148 4.327 4.470 0.008 0.000 0.223 184 S C 1.697 176.309 174.600 0.020 0.000 1.032 184 S CA 1.369 59.594 58.200 0.043 0.000 1.005 184 S CB -0.560 62.675 63.200 0.059 0.000 0.867 184 S HN 0.612 nan 8.310 nan 0.000 0.449 185 Y N 1.884 122.140 120.300 -0.073 0.000 2.114 185 Y HA -0.116 4.439 4.550 0.008 0.000 0.282 185 Y C 1.863 177.635 175.900 -0.213 0.000 1.165 185 Y CA 1.825 59.845 58.100 -0.133 0.000 1.148 185 Y CB -0.494 37.887 38.460 -0.131 0.000 0.972 185 Y HN 0.301 nan 8.280 nan 0.000 0.504 186 I N 0.273 120.654 120.570 -0.316 0.000 2.614 186 I HA -0.283 3.892 4.170 0.008 0.000 0.258 186 I C 2.535 178.470 176.117 -0.304 0.000 1.189 186 I CA 1.479 62.527 61.300 -0.419 0.000 1.462 186 I CB -0.419 37.453 38.000 -0.213 0.000 1.092 186 I HN 0.377 nan 8.210 nan 0.000 0.442 187 Q N 0.971 120.652 119.800 -0.199 0.000 2.119 187 Q HA -0.137 4.207 4.340 0.008 0.000 0.201 187 Q C 2.001 177.887 176.000 -0.190 0.000 0.972 187 Q CA 1.665 57.382 55.803 -0.144 0.000 0.847 187 Q CB -0.126 28.579 28.738 -0.056 0.000 0.903 187 Q HN 0.504 nan 8.270 nan 0.000 0.433 188 G N 0.221 108.860 108.800 -0.269 0.000 3.088 188 G HA2 0.093 4.058 3.960 0.008 0.000 0.217 188 G HA3 0.093 4.058 3.960 0.008 0.000 0.217 188 G C -0.057 174.667 174.900 -0.294 0.000 1.159 188 G CA -0.411 44.495 45.100 -0.323 0.000 0.760 188 G HN 0.236 nan 8.290 nan 0.000 0.550 189 L N 3.105 124.084 121.223 -0.407 0.000 2.418 189 L HA 0.379 4.724 4.340 0.008 0.000 0.274 189 L C 0.209 176.942 176.870 -0.229 0.000 1.135 189 L CA -0.455 54.096 54.840 -0.481 0.000 0.870 189 L CB -0.123 41.521 42.059 -0.692 0.000 1.154 189 L HN 0.490 nan 8.230 nan 0.000 0.462 190 H N 0.000 118.920 119.070 -0.250 0.000 2.539 190 H HA 0.000 4.561 4.556 0.008 0.000 0.296 190 H CA 0.000 55.957 56.048 -0.152 0.000 1.023 190 H CB 0.000 29.681 29.762 -0.134 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496