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 3cjd_1_A DATA FIRST_RESID 9 DATA SEQUENCE KAALREKLID LAEAQIEAEG LASLRARELA RQADCAVGAI YTHFQDLNAL DATA SEQUENCE TLEVNGRTFA RLGAAVGXXX XXXXDDHPNE RLIAXSHAYL AFAREHPKLW DATA SEQUENCE RALFDVEXRS DGPVPQWYGH AXAQLFSYIT TPLAKIFPES DDAELDLXTR DATA SEQUENCE TLFSSVHGIV LLGLENRISG VPGEQLKTXI RLLLEQVGR 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.605 176.600 0.008 0.000 0.988 9 K CA 0.000 56.376 56.287 0.149 0.000 0.838 9 K CB 0.000 32.607 32.500 0.179 0.000 1.064 10 A N 1.754 124.570 122.820 -0.006 0.000 1.873 10 A HA 0.077 4.396 4.320 -0.001 0.000 0.215 10 A C 2.252 179.801 177.584 -0.058 0.000 1.186 10 A CA 2.096 54.112 52.037 -0.035 0.000 0.616 10 A CB -0.593 18.395 19.000 -0.020 0.000 0.823 10 A HN 0.343 nan 8.150 nan 0.000 0.442 11 A N -0.483 122.310 122.820 -0.045 0.000 1.877 11 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 11 A C 2.141 179.681 177.584 -0.073 0.000 1.186 11 A CA 1.734 53.744 52.037 -0.044 0.000 0.620 11 A CB -0.696 18.289 19.000 -0.026 0.000 0.822 11 A HN 0.641 nan 8.150 nan 0.000 0.443 12 L N 0.012 121.171 121.223 -0.106 0.000 2.017 12 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 12 L C 2.473 179.181 176.870 -0.270 0.000 1.073 12 L CA 2.475 57.216 54.840 -0.164 0.000 0.745 12 L CB -0.707 41.261 42.059 -0.152 0.000 0.894 12 L HN 0.497 nan 8.230 nan 0.000 0.432 13 R N -0.710 119.527 120.500 -0.438 0.000 2.094 13 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 13 R C 2.133 178.424 176.300 -0.015 0.000 1.137 13 R CA 1.811 57.710 56.100 -0.334 0.000 0.943 13 R CB -0.217 29.893 30.300 -0.315 0.000 0.850 13 R HN 0.415 nan 8.270 nan 0.000 0.433 14 E N 0.653 120.828 120.200 -0.042 0.000 2.077 14 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 14 E C 1.854 178.451 176.600 -0.006 0.000 0.989 14 E CA 1.097 57.494 56.400 -0.005 0.000 0.800 14 E CB -0.205 29.484 29.700 -0.019 0.000 0.746 14 E HN 0.368 nan 8.360 nan 0.000 0.452 15 K N 0.750 121.135 120.400 -0.025 0.000 2.063 15 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 15 K C 2.351 178.939 176.600 -0.021 0.000 1.048 15 K CA 0.834 57.107 56.287 -0.023 0.000 0.928 15 K CB -0.119 32.364 32.500 -0.029 0.000 0.713 15 K HN 0.045 nan 8.250 nan 0.000 0.442 16 L N 0.713 121.930 121.223 -0.009 0.000 2.083 16 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 16 L C 2.331 179.147 176.870 -0.089 0.000 1.083 16 L CA 1.083 55.909 54.840 -0.022 0.000 0.752 16 L CB -0.337 41.766 42.059 0.073 0.000 0.899 16 L HN 0.206 nan 8.230 nan 0.000 0.433 17 I N -0.372 120.167 120.570 -0.052 0.000 2.252 17 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 17 I C 2.123 178.207 176.117 -0.054 0.000 1.102 17 I CA 1.111 62.361 61.300 -0.083 0.000 1.385 17 I CB -0.466 37.529 38.000 -0.008 0.000 1.064 17 I HN 0.259 nan 8.210 nan 0.000 0.414 18 D N 1.091 121.474 120.400 -0.028 0.000 2.104 18 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 18 D C 2.346 178.632 176.300 -0.024 0.000 0.994 18 D CA 1.403 55.392 54.000 -0.018 0.000 0.830 18 D CB -0.350 40.443 40.800 -0.011 0.000 0.959 18 D HN 0.310 nan 8.370 nan 0.000 0.452 19 L N 0.618 121.821 121.223 -0.034 0.000 2.093 19 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 19 L C 2.567 179.410 176.870 -0.046 0.000 1.085 19 L CA 0.928 55.747 54.840 -0.034 0.000 0.755 19 L CB -0.379 41.659 42.059 -0.035 0.000 0.904 19 L HN -0.036 nan 8.230 nan 0.000 0.435 20 A N -0.134 122.642 122.820 -0.074 0.000 1.902 20 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 20 A C 2.271 179.823 177.584 -0.052 0.000 1.181 20 A CA 1.853 53.838 52.037 -0.087 0.000 0.623 20 A CB -0.494 18.413 19.000 -0.155 0.000 0.818 20 A HN 0.460 nan 8.150 nan 0.000 0.443 21 E N -0.146 120.030 120.200 -0.039 0.000 2.051 21 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 21 E C 2.185 178.784 176.600 -0.001 0.000 0.991 21 E CA 1.099 57.492 56.400 -0.012 0.000 0.799 21 E CB -0.278 29.419 29.700 -0.004 0.000 0.748 21 E HN 0.527 nan 8.360 nan 0.000 0.449 22 A N 0.742 123.559 122.820 -0.004 0.000 1.908 22 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 22 A C 2.141 179.725 177.584 0.001 0.000 1.181 22 A CA 1.976 54.014 52.037 0.002 0.000 0.627 22 A CB -0.730 18.268 19.000 -0.003 0.000 0.818 22 A HN 0.321 nan 8.150 nan 0.000 0.445 23 Q N 0.090 119.885 119.800 -0.008 0.000 2.050 23 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 23 Q C 1.782 177.782 176.000 0.000 0.000 0.980 23 Q CA 1.918 57.717 55.803 -0.007 0.000 0.840 23 Q CB -0.480 28.248 28.738 -0.017 0.000 0.898 23 Q HN 0.690 nan 8.270 nan 0.000 0.424 24 I N 0.292 120.862 120.570 0.000 0.000 2.163 24 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 24 I C 2.108 178.241 176.117 0.026 0.000 1.085 24 I CA 1.622 62.929 61.300 0.012 0.000 1.347 24 I CB -0.337 37.670 38.000 0.011 0.000 1.044 24 I HN 0.324 nan 8.210 nan 0.000 0.408 25 E N 0.779 120.996 120.200 0.028 0.000 2.110 25 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 25 E C 2.281 178.896 176.600 0.025 0.000 0.988 25 E CA 1.324 57.745 56.400 0.036 0.000 0.804 25 E CB -0.145 29.579 29.700 0.039 0.000 0.745 25 E HN 0.542 nan 8.360 nan 0.000 0.458 26 A N 1.027 123.857 122.820 0.016 0.000 1.855 26 A HA -0.121 4.198 4.320 -0.001 0.000 0.213 26 A C 1.632 179.223 177.584 0.011 0.000 1.195 26 A CA 1.218 53.261 52.037 0.011 0.000 0.610 26 A CB 0.016 19.020 19.000 0.007 0.000 0.837 26 A HN 0.104 nan 8.150 nan 0.000 0.444 27 E N -1.901 118.306 120.200 0.012 0.000 2.641 27 E HA 0.405 4.754 4.350 -0.001 0.000 0.224 27 E C 0.330 176.939 176.600 0.015 0.000 0.951 27 E CA 0.127 56.534 56.400 0.012 0.000 1.102 27 E CB 0.920 30.624 29.700 0.008 0.000 1.091 27 E HN 0.752 nan 8.360 nan 0.000 0.507 28 G N 1.263 110.074 108.800 0.019 0.000 2.699 28 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 28 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 28 G C 0.155 175.064 174.900 0.015 0.000 1.301 28 G CA -0.326 44.787 45.100 0.023 0.000 0.816 28 G HN 0.084 nan 8.290 nan 0.000 0.595 29 L N 1.105 122.338 121.223 0.016 0.000 2.012 29 L HA 0.157 4.497 4.340 -0.001 0.000 0.210 29 L C 3.144 180.018 176.870 0.005 0.000 1.073 29 L CA 3.592 58.436 54.840 0.008 0.000 0.748 29 L CB -1.016 41.047 42.059 0.007 0.000 0.891 29 L HN 1.723 nan 8.230 nan 0.000 0.431 30 A N -1.180 121.646 122.820 0.009 0.000 2.131 30 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 30 A C 2.357 179.946 177.584 0.009 0.000 1.158 30 A CA 1.647 53.689 52.037 0.010 0.000 0.665 30 A CB -0.967 18.040 19.000 0.011 0.000 0.795 30 A HN 0.694 nan 8.150 nan 0.000 0.460 31 S N -1.234 114.470 115.700 0.008 0.000 2.562 31 S HA 0.169 4.638 4.470 -0.001 0.000 0.221 31 S C 0.504 175.106 174.600 0.003 0.000 0.975 31 S CA -0.146 58.057 58.200 0.006 0.000 0.918 31 S CB -0.554 62.650 63.200 0.006 0.000 0.772 31 S HN 0.296 nan 8.310 nan 0.000 0.531 32 L N 3.592 124.815 121.223 -0.001 0.000 2.462 32 L HA 0.372 4.711 4.340 -0.001 0.000 0.272 32 L C -0.093 176.778 176.870 0.002 0.000 1.166 32 L CA 0.454 55.289 54.840 -0.008 0.000 0.880 32 L CB 0.137 42.184 42.059 -0.019 0.000 1.142 32 L HN 0.173 nan 8.230 nan 0.000 0.473 33 R N 3.876 124.376 120.500 0.000 0.000 2.686 33 R HA 0.492 4.831 4.340 -0.001 0.000 0.283 33 R C 0.457 176.760 176.300 0.004 0.000 0.978 33 R CA -0.052 56.057 56.100 0.015 0.000 0.897 33 R CB 1.593 31.904 30.300 0.017 0.000 1.192 33 R HN 0.723 nan 8.270 nan 0.000 0.457 34 A N 2.598 125.434 122.820 0.026 0.000 1.902 34 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 34 A C 1.860 179.440 177.584 -0.006 0.000 1.181 34 A CA 1.105 53.135 52.037 -0.012 0.000 0.623 34 A CB -0.162 18.863 19.000 0.042 0.000 0.818 34 A HN 0.513 nan 8.150 nan 0.000 0.443 35 R N -0.318 120.197 120.500 0.025 0.000 2.096 35 R HA -0.179 4.160 4.340 -0.001 0.000 0.240 35 R C 2.110 178.414 176.300 0.007 0.000 1.139 35 R CA 1.860 57.973 56.100 0.022 0.000 0.952 35 R CB -0.758 29.559 30.300 0.029 0.000 0.854 35 R HN 0.688 nan 8.270 nan 0.000 0.436 36 E N 0.907 121.109 120.200 0.003 0.000 2.047 36 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 36 E C 2.164 178.757 176.600 -0.011 0.000 0.987 36 E CA 1.017 57.416 56.400 -0.002 0.000 0.799 36 E CB -0.312 29.387 29.700 -0.002 0.000 0.752 36 E HN 0.237 nan 8.360 nan 0.000 0.449 37 L N -0.044 121.165 121.223 -0.023 0.000 2.046 37 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 37 L C 2.521 179.375 176.870 -0.028 0.000 1.077 37 L CA 1.291 56.110 54.840 -0.035 0.000 0.747 37 L CB -0.601 41.422 42.059 -0.061 0.000 0.896 37 L HN 0.225 nan 8.230 nan 0.000 0.432 38 A N -0.236 122.568 122.820 -0.026 0.000 1.902 38 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 38 A C 2.439 180.021 177.584 -0.003 0.000 1.181 38 A CA 1.757 53.786 52.037 -0.014 0.000 0.623 38 A CB -0.567 18.428 19.000 -0.009 0.000 0.818 38 A HN 0.334 nan 8.150 nan 0.000 0.443 39 R N -0.523 119.976 120.500 -0.002 0.000 2.070 39 R HA -0.175 4.164 4.340 -0.001 0.000 0.233 39 R C 2.430 178.730 176.300 -0.001 0.000 1.137 39 R CA 1.901 58.001 56.100 0.001 0.000 0.945 39 R CB -0.365 29.936 30.300 0.003 0.000 0.845 39 R HN 0.693 nan 8.270 nan 0.000 0.430 40 Q N -0.591 119.206 119.800 -0.005 0.000 2.135 40 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 40 Q C 1.955 177.950 176.000 -0.007 0.000 0.981 40 Q CA 1.711 57.510 55.803 -0.007 0.000 0.856 40 Q CB -0.075 28.656 28.738 -0.011 0.000 0.902 40 Q HN 0.431 nan 8.270 nan 0.000 0.425 41 A N 0.738 123.553 122.820 -0.009 0.000 2.119 41 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 41 A C 0.458 178.041 177.584 -0.002 0.000 1.152 41 A CA 0.902 52.934 52.037 -0.008 0.000 0.708 41 A CB 0.023 19.017 19.000 -0.009 0.000 0.805 41 A HN 0.457 nan 8.150 nan 0.000 0.460 42 D N -1.854 118.547 120.400 0.002 0.000 2.739 42 D HA -0.148 4.491 4.640 -0.001 0.000 0.240 42 D C -0.138 176.168 176.300 0.011 0.000 1.114 42 D CA 0.835 54.839 54.000 0.006 0.000 0.695 42 D CB -1.869 38.934 40.800 0.004 0.000 1.078 42 D HN 0.858 nan 8.370 nan 0.000 0.434 43 C N -1.477 117.831 119.300 0.013 0.000 3.154 43 C HA 0.973 5.432 4.460 -0.001 0.000 0.312 43 C C 0.706 175.710 174.990 0.022 0.000 1.349 43 C CA -0.463 58.569 59.018 0.023 0.000 1.518 43 C CB 1.217 28.978 27.740 0.034 0.000 1.934 43 C HN 0.669 nan 8.230 nan 0.000 0.462 44 A N 1.059 123.896 122.820 0.030 0.000 2.351 44 A HA 0.511 4.830 4.320 -0.001 0.000 0.257 44 A C 1.059 178.662 177.584 0.032 0.000 1.087 44 A CA -0.031 52.026 52.037 0.032 0.000 0.798 44 A CB 0.132 19.154 19.000 0.036 0.000 1.033 44 A HN 1.519 nan 8.150 nan 0.000 0.488 45 V N 2.730 122.667 119.914 0.039 0.000 2.469 45 V HA -0.214 3.905 4.120 -0.001 0.000 0.251 45 V C 2.632 178.760 176.094 0.056 0.000 1.064 45 V CA 2.531 64.853 62.300 0.036 0.000 1.066 45 V CB -1.339 30.530 31.823 0.077 0.000 0.667 45 V HN 1.063 nan 8.190 nan 0.000 0.461 46 G N -0.397 108.470 108.800 0.113 0.000 2.471 46 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.219 46 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.219 46 G C 1.688 176.644 174.900 0.094 0.000 1.125 46 G CA 0.849 46.046 45.100 0.161 0.000 0.775 46 G HN 0.615 nan 8.290 nan 0.000 0.548 47 A N 0.724 123.577 122.820 0.055 0.000 2.019 47 A HA 0.085 4.404 4.320 -0.001 0.000 0.219 47 A C 2.314 179.972 177.584 0.124 0.000 1.164 47 A CA 0.927 53.007 52.037 0.071 0.000 0.644 47 A CB -0.256 18.802 19.000 0.098 0.000 0.805 47 A HN 0.403 nan 8.150 nan 0.000 0.449 48 I N -1.803 118.766 120.570 -0.001 0.000 2.226 48 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 48 I C 1.936 178.013 176.117 -0.067 0.000 1.100 48 I CA 1.335 62.595 61.300 -0.065 0.000 1.374 48 I CB -0.456 37.308 38.000 -0.394 0.000 1.057 48 I HN 0.397 nan 8.210 nan 0.000 0.413 49 Y N 0.593 120.978 120.300 0.142 0.000 2.561 49 Y HA -0.069 4.481 4.550 0.000 0.000 0.291 49 Y C 2.651 178.548 175.900 -0.005 0.000 1.141 49 Y CA 0.597 58.748 58.100 0.086 0.000 1.303 49 Y CB -1.219 37.276 38.460 0.058 0.000 1.015 49 Y HN 0.091 nan 8.280 nan 0.000 0.547 50 T N -1.535 113.021 114.554 0.004 0.000 2.904 50 T HA -0.121 4.228 4.350 -0.001 0.000 0.267 50 T C 1.056 175.509 174.700 -0.413 0.000 1.059 50 T CA 1.778 63.745 62.100 -0.222 0.000 1.137 50 T CB -0.190 68.461 68.868 -0.362 0.000 0.879 50 T HN 0.520 nan 8.240 nan 0.000 0.467 51 H N -1.191 117.764 119.070 -0.191 0.000 2.639 51 H HA 0.371 4.926 4.556 -0.001 0.000 0.267 51 H C -0.434 174.333 175.328 -0.936 0.000 0.958 51 H CA 0.082 55.787 56.048 -0.573 0.000 1.221 51 H CB 0.438 29.741 29.762 -0.764 0.000 1.446 51 H HN 0.219 nan 8.280 nan 0.000 0.512 52 F N -0.126 119.905 119.950 0.136 0.000 2.569 52 F HA 0.200 4.726 4.527 -0.002 0.000 0.312 52 F C 1.079 176.981 175.800 0.170 0.000 1.109 52 F CA -0.986 57.088 58.000 0.123 0.000 0.919 52 F CB 1.994 41.048 39.000 0.091 0.000 1.211 52 F HN -0.128 nan 8.300 nan 0.000 0.446 53 Q N 0.872 120.846 119.800 0.290 0.000 2.096 53 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 53 Q C -0.530 175.642 176.000 0.287 0.000 0.982 53 Q CA 2.295 58.230 55.803 0.220 0.000 0.850 53 Q CB 0.143 28.962 28.738 0.136 0.000 0.901 53 Q HN 0.862 nan 8.270 nan 0.000 0.422 54 D N -3.505 117.091 120.400 0.326 0.000 2.692 54 D HA 0.080 4.720 4.640 -0.001 0.000 0.303 54 D C 0.311 176.774 176.300 0.271 0.000 1.278 54 D CA -0.630 53.580 54.000 0.350 0.000 0.852 54 D CB -0.118 40.775 40.800 0.155 0.000 1.375 54 D HN 0.023 nan 8.370 nan 0.000 0.453 55 L N -0.429 120.927 121.223 0.221 0.000 2.131 55 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 55 L C 2.025 178.908 176.870 0.021 0.000 1.092 55 L CA 1.482 56.367 54.840 0.076 0.000 0.759 55 L CB -0.660 41.440 42.059 0.068 0.000 0.903 55 L HN 0.481 nan 8.230 nan 0.000 0.435 56 N N 0.225 118.950 118.700 0.041 0.000 2.120 56 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 56 N C 1.843 177.358 175.510 0.007 0.000 1.024 56 N CA 1.440 54.494 53.050 0.007 0.000 0.852 56 N CB -0.035 38.453 38.487 0.001 0.000 1.003 56 N HN 0.285 nan 8.380 nan 0.000 0.424 57 A N 0.159 123.017 122.820 0.064 0.000 1.933 57 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 57 A C 2.088 179.733 177.584 0.102 0.000 1.175 57 A CA 1.193 53.307 52.037 0.128 0.000 0.628 57 A CB -0.844 18.295 19.000 0.231 0.000 0.814 57 A HN 0.405 nan 8.150 nan 0.000 0.444 58 L N -0.207 120.964 121.223 -0.086 0.000 2.093 58 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 58 L C 2.363 179.107 176.870 -0.211 0.000 1.085 58 L CA 2.747 57.310 54.840 -0.463 0.000 0.755 58 L CB -1.137 40.497 42.059 -0.708 0.000 0.904 58 L HN 0.354 nan 8.230 nan 0.000 0.435 59 T N -0.007 114.485 114.554 -0.103 0.000 2.788 59 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 59 T C 1.977 176.682 174.700 0.007 0.000 1.044 59 T CA 1.726 63.795 62.100 -0.052 0.000 1.139 59 T CB -0.330 68.513 68.868 -0.042 0.000 0.867 59 T HN 0.315 nan 8.240 nan 0.000 0.454 60 L N 0.791 122.037 121.223 0.038 0.000 2.083 60 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 60 L C 2.862 179.999 176.870 0.445 0.000 1.083 60 L CA 1.099 56.018 54.840 0.133 0.000 0.752 60 L CB -0.535 41.504 42.059 -0.034 0.000 0.899 60 L HN 0.186 nan 8.230 nan 0.000 0.433 61 E N -0.074 120.330 120.200 0.341 0.000 2.072 61 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 61 E C 2.396 179.097 176.600 0.168 0.000 0.985 61 E CA 1.088 57.659 56.400 0.285 0.000 0.801 61 E CB -0.313 29.467 29.700 0.133 0.000 0.750 61 E HN 0.319 nan 8.360 nan 0.000 0.452 62 V N 2.564 122.519 119.914 0.068 0.000 2.295 62 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 62 V C 1.899 178.003 176.094 0.018 0.000 1.049 62 V CA 1.746 64.060 62.300 0.023 0.000 1.024 62 V CB -0.602 31.211 31.823 -0.017 0.000 0.648 62 V HN 0.183 nan 8.190 nan 0.000 0.447 63 N N 1.018 119.721 118.700 0.004 0.000 2.205 63 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 63 N C 1.880 177.158 175.510 -0.386 0.000 1.015 63 N CA 1.529 54.448 53.050 -0.219 0.000 0.862 63 N CB -0.786 37.595 38.487 -0.177 0.000 0.986 63 N HN 0.528 nan 8.380 nan 0.000 0.429 64 G N 1.180 110.053 108.800 0.122 0.000 2.446 64 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 64 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 64 G C 1.686 176.715 174.900 0.215 0.000 1.168 64 G CA 0.528 45.870 45.100 0.402 0.000 0.771 64 G HN 0.306 nan 8.290 nan 0.000 0.551 65 R N -0.285 120.286 120.500 0.118 0.000 2.096 65 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 65 R C 2.843 179.183 176.300 0.066 0.000 1.127 65 R CA 1.612 57.761 56.100 0.083 0.000 0.968 65 R CB -0.621 29.711 30.300 0.054 0.000 0.861 65 R HN 0.299 nan 8.270 nan 0.000 0.440 66 T N 0.955 115.516 114.554 0.012 0.000 2.746 66 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 66 T C 1.413 176.131 174.700 0.029 0.000 1.039 66 T CA 1.223 63.353 62.100 0.050 0.000 1.142 66 T CB -0.247 68.648 68.868 0.045 0.000 0.866 66 T HN 0.051 nan 8.240 nan 0.000 0.444 67 F N 2.022 121.964 119.950 -0.014 0.000 2.126 67 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 67 F C 2.702 178.472 175.800 -0.051 0.000 1.096 67 F CA 0.364 58.316 58.000 -0.080 0.000 1.255 67 F CB -1.388 37.536 39.000 -0.127 0.000 0.997 67 F HN 0.150 nan 8.300 nan 0.000 0.479 68 A N 0.261 123.202 122.820 0.203 0.000 1.883 68 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 68 A C 2.368 179.999 177.584 0.078 0.000 1.186 68 A CA 1.824 53.938 52.037 0.129 0.000 0.624 68 A CB -0.721 18.349 19.000 0.118 0.000 0.822 68 A HN 0.339 nan 8.150 nan 0.000 0.444 69 R N -0.911 119.626 120.500 0.062 0.000 2.081 69 R HA -0.014 4.325 4.340 -0.001 0.000 0.235 69 R C 2.158 178.434 176.300 -0.041 0.000 1.131 69 R CA 1.417 57.554 56.100 0.062 0.000 0.960 69 R CB -0.493 29.906 30.300 0.165 0.000 0.856 69 R HN 0.519 nan 8.270 nan 0.000 0.436 70 L N -0.036 121.042 121.223 -0.243 0.000 2.093 70 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 70 L C 2.344 179.177 176.870 -0.062 0.000 1.085 70 L CA 1.209 55.840 54.840 -0.349 0.000 0.755 70 L CB -0.488 41.281 42.059 -0.484 0.000 0.904 70 L HN 0.354 nan 8.230 nan 0.000 0.435 71 G N -0.936 107.878 108.800 0.024 0.000 2.418 71 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 71 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 71 G C 1.660 176.547 174.900 -0.022 0.000 1.158 71 G CA 0.712 45.859 45.100 0.079 0.000 0.771 71 G HN 0.512 nan 8.290 nan 0.000 0.545 72 A N 1.161 123.985 122.820 0.005 0.000 1.902 72 A HA 0.286 4.605 4.320 -0.001 0.000 0.217 72 A C 2.805 180.384 177.584 -0.008 0.000 1.181 72 A CA 2.202 54.239 52.037 0.000 0.000 0.623 72 A CB -0.746 18.275 19.000 0.036 0.000 0.818 72 A HN 0.757 nan 8.150 nan 0.000 0.443 73 A N -0.677 122.154 122.820 0.018 0.000 1.930 73 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 73 A C 2.211 179.798 177.584 0.004 0.000 1.175 73 A CA 1.793 53.859 52.037 0.048 0.000 0.627 73 A CB -0.743 18.326 19.000 0.115 0.000 0.815 73 A HN 0.374 nan 8.150 nan 0.000 0.443 74 V N -1.105 118.779 119.914 -0.049 0.000 2.407 74 V HA 0.316 4.435 4.120 -0.001 0.000 0.245 74 V C 1.544 177.497 176.094 -0.235 0.000 1.041 74 V CA 1.197 63.434 62.300 -0.106 0.000 1.040 74 V CB -1.549 30.231 31.823 -0.071 0.000 0.671 74 V HN 1.258 nan 8.190 nan 0.000 0.455 84 D N -0.013 120.352 120.400 -0.058 0.000 2.347 84 D HA -0.034 4.606 4.640 -0.001 0.000 0.213 84 D C -0.188 175.825 176.300 -0.478 0.000 0.985 84 D CA 0.930 54.788 54.000 -0.236 0.000 0.879 84 D CB 0.103 40.749 40.800 -0.257 0.000 0.919 84 D HN 0.291 nan 8.370 nan 0.000 0.526 85 H N -0.413 118.644 119.070 -0.020 0.000 2.418 85 H HA 0.238 4.793 4.556 -0.001 0.000 0.238 85 H C -1.530 173.780 175.328 -0.030 0.000 1.403 85 H CA -1.425 54.608 56.048 -0.026 0.000 1.419 85 H CB 1.505 31.255 29.762 -0.020 0.000 1.463 85 H HN 0.036 nan 8.280 nan 0.000 0.515 86 P HA -0.153 nan 4.420 nan 0.000 0.218 86 P C 0.560 177.858 177.300 -0.003 0.000 1.149 86 P CA 1.103 64.199 63.100 -0.007 0.000 0.817 86 P CB 0.621 32.296 31.700 -0.041 0.000 0.785 87 N N 0.127 118.825 118.700 -0.005 0.000 2.188 87 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 87 N C 1.824 177.330 175.510 -0.008 0.000 1.018 87 N CA 1.119 54.162 53.050 -0.012 0.000 0.858 87 N CB -0.732 37.744 38.487 -0.018 0.000 0.989 87 N HN 0.154 nan 8.380 nan 0.000 0.426 88 E N 0.829 121.041 120.200 0.020 0.000 2.110 88 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 88 E C 1.926 178.522 176.600 -0.007 0.000 0.988 88 E CA 0.903 57.306 56.400 0.004 0.000 0.804 88 E CB 0.097 29.810 29.700 0.020 0.000 0.745 88 E HN 0.077 nan 8.360 nan 0.000 0.458 89 R N -0.246 120.261 120.500 0.012 0.000 2.073 89 R HA 0.019 4.358 4.340 -0.001 0.000 0.234 89 R C 2.666 178.958 176.300 -0.013 0.000 1.134 89 R CA 1.309 57.411 56.100 0.005 0.000 0.952 89 R CB -1.399 28.910 30.300 0.015 0.000 0.850 89 R HN 0.354 nan 8.270 nan 0.000 0.433 90 L N 0.021 121.233 121.223 -0.018 0.000 2.042 90 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 90 L C 2.514 179.342 176.870 -0.070 0.000 1.076 90 L CA 1.701 56.524 54.840 -0.029 0.000 0.749 90 L CB -0.579 41.468 42.059 -0.021 0.000 0.893 90 L HN 0.212 nan 8.230 nan 0.000 0.432 91 I N -0.359 120.144 120.570 -0.112 0.000 2.179 91 I HA -0.187 3.982 4.170 -0.001 0.000 0.242 91 I C 1.846 177.756 176.117 -0.346 0.000 1.088 91 I CA 0.461 61.605 61.300 -0.260 0.000 1.357 91 I CB -0.397 37.462 38.000 -0.236 0.000 1.051 91 I HN 0.188 nan 8.210 nan 0.000 0.409 95 H N 1.829 120.958 119.070 0.098 0.000 2.387 95 H HA 0.091 4.646 4.556 -0.001 0.000 0.299 95 H C 2.399 177.778 175.328 0.084 0.000 1.090 95 H CA 1.165 57.256 56.048 0.071 0.000 1.332 95 H CB 0.049 29.835 29.762 0.040 0.000 1.386 95 H HN 0.474 nan 8.280 nan 0.000 0.516 96 A N 0.639 123.596 122.820 0.229 0.000 1.930 96 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 96 A C 2.066 179.794 177.584 0.240 0.000 1.175 96 A CA 1.251 53.403 52.037 0.192 0.000 0.627 96 A CB -0.823 18.268 19.000 0.153 0.000 0.815 96 A HN 0.520 nan 8.150 nan 0.000 0.443 97 Y N 0.114 120.504 120.300 0.150 0.000 2.145 97 Y HA -0.189 4.360 4.550 -0.002 0.000 0.286 97 Y C 2.045 177.996 175.900 0.086 0.000 1.145 97 Y CA 1.882 60.087 58.100 0.176 0.000 1.148 97 Y CB -0.381 38.215 38.460 0.227 0.000 0.981 97 Y HN 0.261 nan 8.280 nan 0.000 0.507 98 L N 0.826 122.091 121.223 0.070 0.000 1.989 98 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 98 L C 2.439 179.209 176.870 -0.168 0.000 1.071 98 L CA 2.382 57.160 54.840 -0.104 0.000 0.749 98 L CB -1.525 40.548 42.059 0.023 0.000 0.890 98 L HN 0.269 nan 8.230 nan 0.000 0.431 99 A N -1.136 121.659 122.820 -0.041 0.000 1.908 99 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 99 A C 2.294 179.838 177.584 -0.068 0.000 1.181 99 A CA 1.915 53.924 52.037 -0.048 0.000 0.627 99 A CB -1.222 17.790 19.000 0.021 0.000 0.818 99 A HN 0.576 nan 8.150 nan 0.000 0.445 100 F N 0.900 120.770 119.950 -0.132 0.000 2.075 100 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 100 F C 2.575 178.246 175.800 -0.215 0.000 1.113 100 F CA 1.362 59.322 58.000 -0.067 0.000 1.218 100 F CB -0.487 38.503 39.000 -0.017 0.000 0.984 100 F HN 0.250 nan 8.300 nan 0.000 0.472 101 A N 0.539 123.036 122.820 -0.537 0.000 1.908 101 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 101 A C 2.334 179.583 177.584 -0.557 0.000 1.181 101 A CA 1.904 53.312 52.037 -1.047 0.000 0.627 101 A CB -0.727 17.067 19.000 -2.011 0.000 0.818 101 A HN 0.481 nan 8.150 nan 0.000 0.445 102 R N -0.644 119.607 120.500 -0.415 0.000 2.066 102 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 102 R C 2.191 178.328 176.300 -0.270 0.000 1.131 102 R CA 1.581 57.519 56.100 -0.270 0.000 0.955 102 R CB -0.306 29.869 30.300 -0.208 0.000 0.851 102 R HN 0.681 nan 8.270 nan 0.000 0.432 103 E N -0.399 119.584 120.200 -0.362 0.000 2.072 103 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 103 E C 0.288 176.453 176.600 -0.724 0.000 0.985 103 E CA 0.830 56.913 56.400 -0.529 0.000 0.801 103 E CB 0.155 29.504 29.700 -0.584 0.000 0.750 103 E HN 0.433 nan 8.360 nan 0.000 0.452 104 H N -0.074 118.737 119.070 -0.432 0.000 2.328 104 H HA 0.139 4.694 4.556 -0.001 0.000 0.230 104 H C -1.849 173.390 175.328 -0.147 0.000 1.481 104 H CA -1.613 54.216 56.048 -0.366 0.000 1.306 104 H CB 0.618 29.972 29.762 -0.681 0.000 1.531 104 H HN 0.183 nan 8.280 nan 0.000 0.533 105 P HA -0.160 nan 4.420 nan 0.000 0.216 105 P C 1.185 178.646 177.300 0.268 0.000 1.150 105 P CA 1.160 64.379 63.100 0.199 0.000 0.837 105 P CB 0.621 32.383 31.700 0.103 0.000 0.786 106 K N -0.429 120.066 120.400 0.158 0.000 2.098 106 K HA 0.065 4.384 4.320 -0.001 0.000 0.203 106 K C 2.443 179.129 176.600 0.143 0.000 1.051 106 K CA 0.805 57.168 56.287 0.125 0.000 0.957 106 K CB -0.508 32.037 32.500 0.076 0.000 0.738 106 K HN 0.152 nan 8.250 nan 0.000 0.447 107 L N -0.252 121.070 121.223 0.165 0.000 2.093 107 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 107 L C 2.451 179.498 176.870 0.295 0.000 1.085 107 L CA 1.069 56.017 54.840 0.180 0.000 0.755 107 L CB -0.482 41.676 42.059 0.164 0.000 0.904 107 L HN 0.332 nan 8.230 nan 0.000 0.435 108 W N 1.249 122.677 121.300 0.213 0.000 2.355 108 W HA -0.179 4.480 4.660 -0.001 0.000 0.309 108 W C 2.689 179.447 176.519 0.399 0.000 1.206 108 W CA 1.192 58.759 57.345 0.370 0.000 1.284 108 W CB -0.172 29.462 29.460 0.290 0.000 1.145 108 W HN -0.107 nan 8.180 nan 0.000 0.502 109 R N 0.511 121.029 120.500 0.029 0.000 2.120 109 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 109 R C 2.237 178.537 176.300 -0.000 0.000 1.123 109 R CA 1.517 57.537 56.100 -0.133 0.000 0.975 109 R CB -1.663 28.604 30.300 -0.055 0.000 0.866 109 R HN 0.362 nan 8.270 nan 0.000 0.446 110 A N 1.206 124.048 122.820 0.037 0.000 2.019 110 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 110 A C 2.325 179.888 177.584 -0.034 0.000 1.164 110 A CA 0.969 53.013 52.037 0.012 0.000 0.644 110 A CB -0.493 18.517 19.000 0.016 0.000 0.805 110 A HN 0.199 nan 8.150 nan 0.000 0.449 111 L N -2.303 118.878 121.223 -0.069 0.000 2.083 111 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 111 L C 2.125 178.743 176.870 -0.420 0.000 1.083 111 L CA 1.309 55.988 54.840 -0.268 0.000 0.752 111 L CB -0.480 41.367 42.059 -0.353 0.000 0.899 111 L HN 0.427 nan 8.230 nan 0.000 0.433 112 F N -0.928 118.984 119.950 -0.063 0.000 2.714 112 F HA 0.001 4.527 4.527 -0.002 0.000 0.294 112 F C 1.796 177.575 175.800 -0.036 0.000 1.120 112 F CA 0.288 58.260 58.000 -0.048 0.000 1.398 112 F CB -0.012 38.931 39.000 -0.095 0.000 1.120 112 F HN 0.015 nan 8.300 nan 0.000 0.589 113 D N -0.492 119.960 120.400 0.087 0.000 2.366 113 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 113 D C 0.853 177.161 176.300 0.013 0.000 1.022 113 D CA 0.393 54.421 54.000 0.047 0.000 0.868 113 D CB 0.155 40.974 40.800 0.032 0.000 0.953 113 D HN -0.023 nan 8.370 nan 0.000 0.514 114 V N 1.408 121.315 119.914 -0.011 0.000 2.963 114 V HA -0.026 4.093 4.120 -0.001 0.000 0.306 114 V C 0.590 176.660 176.094 -0.039 0.000 1.077 114 V CA -0.109 62.171 62.300 -0.034 0.000 1.124 114 V CB 1.058 32.844 31.823 -0.062 0.000 0.987 114 V HN -0.003 nan 8.190 nan 0.000 0.487 118 S N -0.414 115.265 115.700 -0.034 0.000 2.447 118 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 118 S C 0.823 175.404 174.600 -0.033 0.000 1.006 118 S CA 1.379 59.556 58.200 -0.040 0.000 0.957 118 S CB -0.033 63.146 63.200 -0.036 0.000 0.773 118 S HN 0.518 nan 8.310 nan 0.000 0.507 119 D N 2.432 122.817 120.400 -0.025 0.000 2.097 119 D HA 0.162 4.801 4.640 -0.001 0.000 0.197 119 D C 1.404 177.689 176.300 -0.025 0.000 0.984 119 D CA 1.343 55.331 54.000 -0.021 0.000 0.826 119 D CB -0.977 39.814 40.800 -0.015 0.000 0.973 119 D HN 0.535 nan 8.370 nan 0.000 0.460 120 G N 0.332 109.113 108.800 -0.031 0.000 2.563 120 G HA2 0.432 4.391 3.960 -0.001 0.000 0.283 120 G HA3 0.432 4.391 3.960 -0.001 0.000 0.283 120 G C -2.371 172.503 174.900 -0.042 0.000 1.309 120 G CA -0.883 44.197 45.100 -0.035 0.000 1.022 120 G HN -0.020 nan 8.290 nan 0.000 0.501 121 P HA 0.319 nan 4.420 nan 0.000 0.276 121 P C -0.654 176.604 177.300 -0.070 0.000 1.253 121 P CA -0.333 62.740 63.100 -0.044 0.000 0.766 121 P CB 1.304 32.986 31.700 -0.030 0.000 0.845 122 V N 6.493 126.362 119.914 -0.073 0.000 2.370 122 V HA 0.305 4.424 4.120 -0.001 0.000 0.279 122 V C -1.791 174.244 176.094 -0.098 0.000 1.029 122 V CA -1.603 60.635 62.300 -0.102 0.000 0.870 122 V CB 0.981 32.756 31.823 -0.079 0.000 0.984 122 V HN 0.569 nan 8.190 nan 0.000 0.451 123 P HA 0.232 nan 4.420 nan 0.000 0.271 123 P C 0.609 177.829 177.300 -0.134 0.000 1.216 123 P CA -0.245 62.789 63.100 -0.110 0.000 0.771 123 P CB 0.864 32.493 31.700 -0.120 0.000 0.864 124 Q N 1.617 121.419 119.800 0.002 0.000 2.133 124 Q HA -0.187 4.153 4.340 -0.001 0.000 0.208 124 Q C 1.900 177.957 176.000 0.095 0.000 0.991 124 Q CA 1.942 57.770 55.803 0.042 0.000 0.867 124 Q CB -0.355 28.428 28.738 0.074 0.000 0.911 124 Q HN 0.741 nan 8.270 nan 0.000 0.417 125 W N -0.245 121.120 121.300 0.108 0.000 2.363 125 W HA -0.229 4.430 4.660 -0.002 0.000 0.296 125 W C 1.565 178.186 176.519 0.169 0.000 1.212 125 W CA 0.754 58.179 57.345 0.132 0.000 1.260 125 W CB -1.115 28.421 29.460 0.126 0.000 1.131 125 W HN 0.140 nan 8.180 nan 0.000 0.530 126 Y N 2.192 121.932 120.300 -0.933 0.000 2.184 126 Y HA 0.075 4.625 4.550 -0.001 0.000 0.290 126 Y C 2.960 178.604 175.900 -0.427 0.000 1.129 126 Y CA 2.809 60.367 58.100 -0.904 0.000 1.144 126 Y CB -0.755 37.022 38.460 -1.138 0.000 0.995 126 Y HN -0.064 nan 8.280 nan 0.000 0.513 127 G N -1.702 106.998 108.800 -0.167 0.000 2.432 127 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.219 127 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.219 127 G C 1.352 176.124 174.900 -0.214 0.000 1.135 127 G CA 1.235 46.230 45.100 -0.175 0.000 0.767 127 G HN 0.532 nan 8.290 nan 0.000 0.550 128 H N 1.149 120.096 119.070 -0.204 0.000 2.326 128 H HA 0.393 4.948 4.556 -0.002 0.000 0.301 128 H C 2.063 177.236 175.328 -0.259 0.000 1.081 128 H CA 0.762 56.706 56.048 -0.174 0.000 1.334 128 H CB -0.511 29.213 29.762 -0.063 0.000 1.385 128 H HN 0.363 nan 8.280 nan 0.000 0.504 132 Q N 0.267 119.716 119.800 -0.585 0.000 2.079 132 Q HA -0.045 4.295 4.340 -0.001 0.000 0.200 132 Q C 1.832 177.373 176.000 -0.764 0.000 0.974 132 Q CA 1.810 57.234 55.803 -0.631 0.000 0.840 132 Q CB -0.194 28.158 28.738 -0.644 0.000 0.898 132 Q HN 0.724 nan 8.270 nan 0.000 0.430 133 L N -0.343 120.563 121.223 -0.529 0.000 2.012 133 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 133 L C 2.231 178.971 176.870 -0.216 0.000 1.073 133 L CA 1.057 55.712 54.840 -0.308 0.000 0.748 133 L CB -0.452 41.517 42.059 -0.151 0.000 0.891 133 L HN 0.251 nan 8.230 nan 0.000 0.431 134 F N 0.427 120.115 119.950 -0.437 0.000 2.269 134 F HA -0.220 4.306 4.527 -0.001 0.000 0.301 134 F C 2.934 178.574 175.800 -0.266 0.000 1.082 134 F CA 1.325 59.135 58.000 -0.317 0.000 1.360 134 F CB -0.921 37.900 39.000 -0.297 0.000 1.041 134 F HN 0.190 nan 8.300 nan 0.000 0.512 135 S N -1.079 114.479 115.700 -0.237 0.000 2.423 135 S HA -0.216 4.254 4.470 -0.001 0.000 0.231 135 S C 1.845 176.348 174.600 -0.161 0.000 1.014 135 S CA 0.877 58.942 58.200 -0.225 0.000 0.965 135 S CB -1.076 61.952 63.200 -0.286 0.000 0.785 135 S HN 0.368 nan 8.310 nan 0.000 0.495 136 Y N 1.720 121.987 120.300 -0.055 0.000 2.293 136 Y HA 0.217 4.766 4.550 -0.001 0.000 0.291 136 Y C 2.144 178.006 175.900 -0.064 0.000 1.137 136 Y CA -0.197 57.872 58.100 -0.052 0.000 1.202 136 Y CB -0.723 37.707 38.460 -0.049 0.000 0.990 136 Y HN 0.298 nan 8.280 nan 0.000 0.537 137 I N -1.060 119.516 120.570 0.010 0.000 2.400 137 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 137 I C 1.974 178.072 176.117 -0.032 0.000 1.109 137 I CA 1.329 62.596 61.300 -0.055 0.000 1.425 137 I CB -0.594 37.280 38.000 -0.209 0.000 1.094 137 I HN 0.072 nan 8.210 nan 0.000 0.425 138 T N 0.196 114.727 114.554 -0.039 0.000 2.881 138 T HA -0.130 4.219 4.350 -0.001 0.000 0.270 138 T C 1.878 176.590 174.700 0.020 0.000 1.068 138 T CA 1.712 63.809 62.100 -0.006 0.000 1.131 138 T CB -0.363 68.499 68.868 -0.011 0.000 0.871 138 T HN 0.342 nan 8.240 nan 0.000 0.479 139 T N 2.724 117.293 114.554 0.025 0.000 2.595 139 T HA -0.087 4.262 4.350 -0.001 0.000 0.264 139 T C -0.346 174.373 174.700 0.031 0.000 1.058 139 T CA 1.459 63.580 62.100 0.034 0.000 1.166 139 T CB -1.303 67.597 68.868 0.053 0.000 0.863 139 T HN 0.397 nan 8.240 nan 0.000 0.415 140 P HA 0.010 nan 4.420 nan 0.000 0.218 140 P C 1.611 178.925 177.300 0.022 0.000 1.149 140 P CA 0.971 64.081 63.100 0.016 0.000 0.817 140 P CB -0.295 31.412 31.700 0.013 0.000 0.785 141 L N -0.540 120.720 121.223 0.061 0.000 2.131 141 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 141 L C 2.737 179.710 176.870 0.172 0.000 1.092 141 L CA 1.447 56.378 54.840 0.151 0.000 0.759 141 L CB -1.106 41.063 42.059 0.183 0.000 0.903 141 L HN -0.044 nan 8.230 nan 0.000 0.435 142 A N 0.130 123.008 122.820 0.098 0.000 1.933 142 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 142 A C 2.318 179.930 177.584 0.046 0.000 1.175 142 A CA 1.570 53.655 52.037 0.080 0.000 0.628 142 A CB -0.259 18.769 19.000 0.047 0.000 0.814 142 A HN 0.345 nan 8.150 nan 0.000 0.444 143 K N -0.501 119.904 120.400 0.009 0.000 2.062 143 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 143 K C 1.755 178.304 176.600 -0.085 0.000 1.051 143 K CA 1.356 57.623 56.287 -0.033 0.000 0.941 143 K CB -0.290 32.184 32.500 -0.044 0.000 0.719 143 K HN 0.508 nan 8.250 nan 0.000 0.440 144 I N -0.013 120.473 120.570 -0.141 0.000 2.252 144 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 144 I C 0.396 176.193 176.117 -0.534 0.000 1.102 144 I CA 1.035 62.110 61.300 -0.374 0.000 1.385 144 I CB 0.126 37.822 38.000 -0.507 0.000 1.064 144 I HN -0.028 nan 8.210 nan 0.000 0.414 145 F N 1.772 121.717 119.950 -0.009 0.000 2.389 145 F HA 0.304 4.830 4.527 -0.001 0.000 0.327 145 F C -1.442 174.354 175.800 -0.007 0.000 1.204 145 F CA -2.399 55.597 58.000 -0.007 0.000 1.209 145 F CB -0.082 38.915 39.000 -0.005 0.000 1.460 145 F HN -0.100 nan 8.300 nan 0.000 0.537 146 P HA -0.143 nan 4.420 nan 0.000 0.220 146 P C 0.995 178.335 177.300 0.067 0.000 1.148 146 P CA 1.208 64.345 63.100 0.061 0.000 0.803 146 P CB 0.313 32.026 31.700 0.021 0.000 0.782 147 E N -0.602 119.649 120.200 0.085 0.000 2.442 147 E HA 0.082 4.431 4.350 -0.001 0.000 0.195 147 E C 0.961 177.596 176.600 0.058 0.000 1.030 147 E CA -0.008 56.430 56.400 0.064 0.000 0.869 147 E CB -0.469 29.267 29.700 0.060 0.000 0.857 147 E HN 0.366 nan 8.360 nan 0.000 0.505 148 S N 2.577 118.326 115.700 0.081 0.000 2.549 148 S HA 0.209 4.679 4.470 -0.001 0.000 0.279 148 S C 0.019 174.632 174.600 0.022 0.000 1.321 148 S CA -0.540 57.680 58.200 0.034 0.000 1.054 148 S CB 0.434 63.642 63.200 0.012 0.000 0.899 148 S HN 0.563 nan 8.310 nan 0.000 0.497 149 D N 1.406 121.807 120.400 0.001 0.000 2.433 149 D HA 0.160 4.799 4.640 -0.001 0.000 0.255 149 D C 0.473 176.771 176.300 -0.004 0.000 1.226 149 D CA -0.552 53.448 54.000 0.001 0.000 1.015 149 D CB 0.282 41.080 40.800 -0.003 0.000 1.091 149 D HN 0.232 nan 8.370 nan 0.000 0.527 150 D N -0.398 120.000 120.400 -0.003 0.000 2.117 150 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 150 D C 1.962 178.257 176.300 -0.009 0.000 0.987 150 D CA 2.155 56.153 54.000 -0.003 0.000 0.829 150 D CB -0.688 40.110 40.800 -0.003 0.000 0.961 150 D HN 0.542 nan 8.370 nan 0.000 0.460 151 A N 1.078 123.891 122.820 -0.013 0.000 1.877 151 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 151 A C 2.106 179.675 177.584 -0.026 0.000 1.186 151 A CA 1.689 53.717 52.037 -0.016 0.000 0.620 151 A CB -0.632 18.358 19.000 -0.016 0.000 0.822 151 A HN 0.209 nan 8.150 nan 0.000 0.443 152 E N -0.237 119.940 120.200 -0.038 0.000 2.058 152 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 152 E C 1.981 178.529 176.600 -0.087 0.000 0.997 152 E CA 1.315 57.672 56.400 -0.072 0.000 0.801 152 E CB -0.312 29.338 29.700 -0.083 0.000 0.746 152 E HN 0.624 nan 8.360 nan 0.000 0.450 153 L N 0.701 121.893 121.223 -0.051 0.000 2.056 153 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 153 L C 2.349 179.211 176.870 -0.013 0.000 1.078 153 L CA 1.327 56.150 54.840 -0.029 0.000 0.749 153 L CB -0.322 41.742 42.059 0.008 0.000 0.901 153 L HN 0.152 nan 8.230 nan 0.000 0.433 154 D N -0.038 120.362 120.400 -0.000 0.000 2.097 154 D HA -0.111 4.528 4.640 -0.001 0.000 0.195 154 D C 1.293 177.617 176.300 0.039 0.000 0.989 154 D CA 0.745 54.763 54.000 0.030 0.000 0.827 154 D CB 0.041 40.854 40.800 0.021 0.000 0.966 154 D HN 0.039 nan 8.370 nan 0.000 0.456 158 R N 1.349 121.923 120.500 0.124 0.000 2.081 158 R HA -0.025 4.315 4.340 -0.001 0.000 0.235 158 R C 2.289 178.701 176.300 0.188 0.000 1.131 158 R CA 2.071 58.337 56.100 0.276 0.000 0.960 158 R CB -0.551 29.905 30.300 0.260 0.000 0.856 158 R HN 0.339 nan 8.270 nan 0.000 0.436 159 T N 1.542 116.152 114.554 0.093 0.000 2.674 159 T HA -0.077 4.272 4.350 -0.001 0.000 0.265 159 T C 1.896 176.616 174.700 0.035 0.000 1.039 159 T CA 1.124 63.257 62.100 0.055 0.000 1.150 159 T CB -0.156 68.724 68.868 0.020 0.000 0.864 159 T HN 0.121 nan 8.240 nan 0.000 0.427 160 L N -0.191 121.045 121.223 0.022 0.000 2.093 160 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 160 L C 2.318 179.170 176.870 -0.030 0.000 1.085 160 L CA 1.090 55.929 54.840 -0.000 0.000 0.755 160 L CB -0.597 41.467 42.059 0.008 0.000 0.904 160 L HN 0.178 nan 8.230 nan 0.000 0.435 161 F N 0.981 120.850 119.950 -0.134 0.000 2.075 161 F HA -0.211 4.315 4.527 -0.002 0.000 0.297 161 F C 2.619 178.415 175.800 -0.006 0.000 1.113 161 F CA 1.739 59.638 58.000 -0.168 0.000 1.218 161 F CB -0.383 38.416 39.000 -0.334 0.000 0.984 161 F HN -0.080 nan 8.300 nan 0.000 0.472 162 S N -0.109 115.534 115.700 -0.094 0.000 2.387 162 S HA -0.215 4.254 4.470 -0.001 0.000 0.230 162 S C 2.200 176.737 174.600 -0.105 0.000 1.035 162 S CA 1.456 59.608 58.200 -0.080 0.000 1.014 162 S CB -0.641 62.616 63.200 0.095 0.000 0.836 162 S HN 0.458 nan 8.310 nan 0.000 0.466 163 S N 1.029 116.678 115.700 -0.086 0.000 2.356 163 S HA -0.061 4.408 4.470 -0.001 0.000 0.223 163 S C 2.067 176.616 174.600 -0.085 0.000 1.032 163 S CA 1.168 59.333 58.200 -0.059 0.000 1.005 163 S CB -0.418 62.763 63.200 -0.031 0.000 0.867 163 S HN 0.347 nan 8.310 nan 0.000 0.449 164 V N 1.397 121.225 119.914 -0.143 0.000 2.343 164 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 164 V C 2.248 178.301 176.094 -0.070 0.000 1.051 164 V CA 2.231 64.466 62.300 -0.107 0.000 1.036 164 V CB -0.844 30.908 31.823 -0.118 0.000 0.654 164 V HN 0.538 nan 8.190 nan 0.000 0.451 165 H N 0.851 119.715 119.070 -0.343 0.000 2.352 165 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 165 H C 2.194 177.510 175.328 -0.019 0.000 1.097 165 H CA 1.935 57.898 56.048 -0.142 0.000 1.311 165 H CB -0.621 28.870 29.762 -0.453 0.000 1.377 165 H HN 0.356 nan 8.280 nan 0.000 0.504 166 G N 0.304 109.034 108.800 -0.118 0.000 2.421 166 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.216 166 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.216 166 G C 1.851 176.698 174.900 -0.088 0.000 1.171 166 G CA 1.003 46.036 45.100 -0.111 0.000 0.775 166 G HN 0.473 nan 8.290 nan 0.000 0.543 167 I N 0.379 120.918 120.570 -0.050 0.000 2.163 167 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 167 I C 2.798 178.900 176.117 -0.025 0.000 1.085 167 I CA 0.723 62.008 61.300 -0.024 0.000 1.347 167 I CB -0.299 37.699 38.000 -0.003 0.000 1.044 167 I HN 0.037 nan 8.210 nan 0.000 0.408 168 V N 0.517 120.421 119.914 -0.016 0.000 2.358 168 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 168 V C 2.326 178.408 176.094 -0.020 0.000 1.047 168 V CA 1.626 63.908 62.300 -0.030 0.000 1.035 168 V CB -0.554 31.272 31.823 0.005 0.000 0.658 168 V HN 0.347 nan 8.190 nan 0.000 0.452 169 L N -0.224 120.971 121.223 -0.048 0.000 2.005 169 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 169 L C 2.213 179.081 176.870 -0.003 0.000 1.072 169 L CA 1.925 56.762 54.840 -0.005 0.000 0.744 169 L CB -0.541 41.346 42.059 -0.288 0.000 0.895 169 L HN 0.185 nan 8.230 nan 0.000 0.433 170 L N -0.828 120.372 121.223 -0.039 0.000 2.131 170 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 170 L C 2.475 179.339 176.870 -0.010 0.000 1.092 170 L CA 1.111 55.939 54.840 -0.020 0.000 0.759 170 L CB -1.395 40.650 42.059 -0.023 0.000 0.903 170 L HN 0.483 nan 8.230 nan 0.000 0.435 171 G N 0.228 109.019 108.800 -0.014 0.000 2.394 171 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.214 171 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.214 171 G C 1.608 176.498 174.900 -0.016 0.000 1.176 171 G CA 0.312 45.402 45.100 -0.017 0.000 0.786 171 G HN 0.210 nan 8.290 nan 0.000 0.533 172 L N 0.166 121.381 121.223 -0.012 0.000 2.156 172 L HA 0.040 4.379 4.340 -0.001 0.000 0.208 172 L C 2.607 179.495 176.870 0.031 0.000 1.095 172 L CA 0.801 55.638 54.840 -0.004 0.000 0.770 172 L CB -0.323 41.719 42.059 -0.028 0.000 0.914 172 L HN 0.274 nan 8.230 nan 0.000 0.439 173 E N 0.285 120.511 120.200 0.043 0.000 2.478 173 E HA -0.110 4.239 4.350 -0.001 0.000 0.198 173 E C -0.058 176.551 176.600 0.015 0.000 1.046 173 E CA 0.079 56.501 56.400 0.036 0.000 0.870 173 E CB -0.047 29.671 29.700 0.031 0.000 0.818 173 E HN 0.484 nan 8.360 nan 0.000 0.527 174 N N 1.276 119.980 118.700 0.006 0.000 2.754 174 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 174 N C -0.817 174.693 175.510 -0.000 0.000 1.093 174 N CA -0.015 53.034 53.050 -0.001 0.000 0.699 174 N CB -0.322 38.164 38.487 -0.002 0.000 1.016 174 N HN 0.010 nan 8.380 nan 0.000 0.552 175 R N 0.908 121.408 120.500 0.000 0.000 2.594 175 R HA 0.149 4.488 4.340 -0.001 0.000 0.272 175 R C 1.743 178.042 176.300 -0.002 0.000 1.074 175 R CA -0.199 55.901 56.100 -0.001 0.000 1.105 175 R CB 0.031 30.330 30.300 -0.002 0.000 1.008 175 R HN 0.413 nan 8.270 nan 0.000 0.472 176 I N -0.965 119.604 120.570 -0.002 0.000 2.850 176 I HA -0.196 3.973 4.170 -0.001 0.000 0.266 176 I C 1.342 177.457 176.117 -0.002 0.000 1.257 176 I CA 1.522 62.820 61.300 -0.002 0.000 1.465 176 I CB -0.168 37.831 38.000 -0.001 0.000 1.091 176 I HN 0.416 nan 8.210 nan 0.000 0.467 177 S N 0.627 116.325 115.700 -0.003 0.000 2.503 177 S HA 0.282 4.751 4.470 -0.001 0.000 0.217 177 S C 1.347 175.944 174.600 -0.005 0.000 0.999 177 S CA 0.041 58.239 58.200 -0.003 0.000 0.914 177 S CB -0.658 62.540 63.200 -0.003 0.000 0.782 177 S HN 0.533 nan 8.310 nan 0.000 0.520 178 G N 1.362 110.158 108.800 -0.006 0.000 2.572 178 G HA2 0.478 4.437 3.960 -0.001 0.000 0.261 178 G HA3 0.478 4.437 3.960 -0.001 0.000 0.261 178 G C -0.377 174.519 174.900 -0.007 0.000 1.197 178 G CA -0.575 44.520 45.100 -0.008 0.000 0.870 178 G HN 0.253 nan 8.290 nan 0.000 0.548 179 V N 2.405 122.314 119.914 -0.008 0.000 2.637 179 V HA 0.125 4.244 4.120 -0.001 0.000 0.296 179 V C -1.574 174.514 176.094 -0.010 0.000 1.046 179 V CA -0.877 61.419 62.300 -0.007 0.000 1.066 179 V CB 1.119 32.940 31.823 -0.004 0.000 0.968 179 V HN 0.556 nan 8.190 nan 0.000 0.483 180 P HA 0.075 nan 4.420 nan 0.000 0.266 180 P C 1.103 178.391 177.300 -0.019 0.000 1.195 180 P CA 0.402 63.493 63.100 -0.014 0.000 0.768 180 P CB 0.591 32.283 31.700 -0.013 0.000 0.838 181 G N 3.341 112.126 108.800 -0.024 0.000 2.513 181 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 181 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 181 G C 1.108 175.985 174.900 -0.038 0.000 1.160 181 G CA 1.170 46.250 45.100 -0.034 0.000 0.767 181 G HN 0.646 nan 8.290 nan 0.000 0.571 182 E N 0.061 120.241 120.200 -0.033 0.000 2.333 182 E HA -0.066 4.283 4.350 -0.001 0.000 0.198 182 E C 1.991 178.570 176.600 -0.034 0.000 1.007 182 E CA 1.007 57.386 56.400 -0.036 0.000 0.845 182 E CB -0.145 29.536 29.700 -0.031 0.000 0.766 182 E HN 0.420 nan 8.360 nan 0.000 0.507 183 Q N -0.152 119.632 119.800 -0.026 0.000 2.247 183 Q HA 0.277 4.616 4.340 -0.001 0.000 0.211 183 Q C 1.854 177.848 176.000 -0.010 0.000 0.861 183 Q CA 0.002 55.795 55.803 -0.017 0.000 0.949 183 Q CB 0.336 29.068 28.738 -0.009 0.000 1.115 183 Q HN 0.377 nan 8.270 nan 0.000 0.507 184 L N 0.445 121.657 121.223 -0.018 0.000 2.012 184 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 184 L C 2.270 179.156 176.870 0.027 0.000 1.073 184 L CA 1.547 56.386 54.840 -0.003 0.000 0.748 184 L CB -0.358 41.688 42.059 -0.021 0.000 0.891 184 L HN 0.150 nan 8.230 nan 0.000 0.431 185 K N -0.673 119.710 120.400 -0.029 0.000 2.026 185 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 185 K C 1.121 177.795 176.600 0.125 0.000 1.048 185 K CA 1.115 57.357 56.287 -0.075 0.000 0.929 185 K CB -0.435 31.818 32.500 -0.412 0.000 0.713 185 K HN 0.305 nan 8.250 nan 0.000 0.439 189 R N 2.306 122.848 120.500 0.071 0.000 2.094 189 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 189 R C 2.094 178.405 176.300 0.017 0.000 1.137 189 R CA 2.095 58.211 56.100 0.027 0.000 0.943 189 R CB -0.342 30.015 30.300 0.095 0.000 0.850 189 R HN 0.323 nan 8.270 nan 0.000 0.433 190 L N 0.786 122.027 121.223 0.030 0.000 2.079 190 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 190 L C 2.586 179.464 176.870 0.014 0.000 1.081 190 L CA 0.794 55.645 54.840 0.019 0.000 0.752 190 L CB -0.562 41.509 42.059 0.020 0.000 0.896 190 L HN 0.329 nan 8.230 nan 0.000 0.433 191 L N -0.026 121.205 121.223 0.014 0.000 2.005 191 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 191 L C 2.284 179.159 176.870 0.009 0.000 1.072 191 L CA 1.784 56.631 54.840 0.011 0.000 0.744 191 L CB -0.419 41.645 42.059 0.009 0.000 0.895 191 L HN 0.078 nan 8.230 nan 0.000 0.433 192 L N -0.783 120.439 121.223 -0.002 0.000 2.156 192 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 192 L C 2.463 179.328 176.870 -0.007 0.000 1.095 192 L CA 0.969 55.805 54.840 -0.007 0.000 0.770 192 L CB -0.649 41.392 42.059 -0.030 0.000 0.914 192 L HN 0.359 nan 8.230 nan 0.000 0.439 193 E N 0.151 120.347 120.200 -0.008 0.000 2.118 193 E HA -0.278 4.072 4.350 -0.001 0.000 0.195 193 E C 2.164 178.761 176.600 -0.006 0.000 0.992 193 E CA 1.229 57.625 56.400 -0.007 0.000 0.804 193 E CB -0.050 29.649 29.700 -0.001 0.000 0.741 193 E HN 0.587 nan 8.360 nan 0.000 0.458 194 Q N 0.239 120.041 119.800 0.003 0.000 2.297 194 Q HA -0.020 4.319 4.340 -0.001 0.000 0.204 194 Q C 0.385 176.394 176.000 0.016 0.000 0.962 194 Q CA 0.189 55.997 55.803 0.009 0.000 0.879 194 Q CB 0.265 29.014 28.738 0.018 0.000 0.947 194 Q HN 0.077 nan 8.270 nan 0.000 0.462 195 V N 1.692 121.619 119.914 0.022 0.000 2.475 195 V HA 0.007 4.126 4.120 -0.001 0.000 0.292 195 V C 1.282 177.346 176.094 -0.050 0.000 1.003 195 V CA 1.225 63.557 62.300 0.053 0.000 1.120 195 V CB -0.111 31.759 31.823 0.079 0.000 0.937 195 V HN 0.656 nan 8.190 nan 0.000 0.476 196 G N 4.173 112.950 108.800 -0.038 0.000 2.233 196 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.270 196 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.270 196 G C 0.298 175.098 174.900 -0.167 0.000 1.011 196 G CA 0.504 45.446 45.100 -0.263 0.000 0.762 196 G HN 0.983 nan 8.290 nan 0.000 0.511 197 R N 0.000 120.458 120.500 -0.069 0.000 2.786 197 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 197 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 197 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535