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 1eav_1_E DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.867 174.900 -0.055 0.000 0.946 3 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 4 P HA 0.303 nan 4.420 nan 0.000 0.262 4 P C 0.414 177.659 177.300 -0.092 0.000 1.182 4 P CA 0.367 63.432 63.100 -0.059 0.000 0.761 4 P CB 1.762 33.440 31.700 -0.037 0.000 0.795 5 E N 1.989 122.092 120.200 -0.161 0.000 2.030 5 E HA -0.071 4.279 4.350 0.000 0.000 0.189 5 E C -0.241 176.194 176.600 -0.275 0.000 0.974 5 E CA 0.395 56.616 56.400 -0.298 0.000 0.807 5 E CB -0.007 29.385 29.700 -0.513 0.000 0.771 5 E HN 0.557 nan 8.360 nan 0.000 0.451 6 Y N 1.458 121.748 120.300 -0.017 0.000 2.383 6 Y HA 0.220 4.770 4.550 0.000 0.000 0.344 6 Y C -0.152 175.727 175.900 -0.035 0.000 0.986 6 Y CA -0.826 57.261 58.100 -0.022 0.000 1.175 6 Y CB 1.024 39.475 38.460 -0.015 0.000 1.152 6 Y HN -0.206 nan 8.280 nan 0.000 0.511 7 K N 3.744 124.224 120.400 0.132 0.000 2.285 7 K HA 0.379 4.699 4.320 0.000 0.000 0.286 7 K C -0.899 175.694 176.600 -0.012 0.000 1.072 7 K CA -0.397 55.905 56.287 0.025 0.000 0.913 7 K CB 1.060 33.552 32.500 -0.013 0.000 1.067 7 K HN 0.355 nan 8.250 nan 0.000 0.479 8 V N 2.223 122.110 119.914 -0.046 0.000 2.513 8 V HA 0.606 4.726 4.120 0.000 0.000 0.299 8 V C -0.288 175.702 176.094 -0.173 0.000 1.035 8 V CA -0.874 61.382 62.300 -0.074 0.000 0.889 8 V CB 1.580 33.383 31.823 -0.033 0.000 0.988 8 V HN 0.867 nan 8.190 nan 0.000 0.440 9 A N 5.491 128.174 122.820 -0.228 0.000 2.371 9 A HA 0.882 5.202 4.320 0.000 0.000 0.311 9 A C -0.944 176.530 177.584 -0.184 0.000 1.068 9 A CA -0.553 51.217 52.037 -0.444 0.000 0.744 9 A CB 1.144 19.508 19.000 -1.061 0.000 1.239 9 A HN 0.728 nan 8.150 nan 0.000 0.435 10 I N 2.694 123.212 120.570 -0.088 0.000 2.362 10 I HA 0.318 4.488 4.170 0.000 0.000 0.289 10 I C -1.064 175.230 176.117 0.295 0.000 0.994 10 I CA -0.690 60.676 61.300 0.110 0.000 1.158 10 I CB 1.679 39.710 38.000 0.053 0.000 1.315 10 I HN 0.559 nan 8.210 nan 0.000 0.451 11 L N 6.668 128.080 121.223 0.314 0.000 2.298 11 L HA 0.489 4.829 4.340 0.000 0.000 0.284 11 L C -0.232 176.710 176.870 0.121 0.000 1.013 11 L CA 0.267 55.262 54.840 0.258 0.000 0.824 11 L CB 1.602 43.757 42.059 0.159 0.000 1.221 11 L HN 0.453 nan 8.230 nan 0.000 0.418 12 T N 4.612 119.222 114.554 0.093 0.000 2.799 12 T HA 0.554 4.904 4.350 0.000 0.000 0.286 12 T C -0.599 174.121 174.700 0.032 0.000 0.973 12 T CA -0.242 61.892 62.100 0.058 0.000 1.035 12 T CB 1.074 69.974 68.868 0.053 0.000 0.932 12 T HN 0.373 nan 8.240 nan 0.000 0.469 13 V N 3.731 123.659 119.914 0.024 0.000 2.384 13 V HA 0.769 4.889 4.120 0.000 0.000 0.287 13 V C -0.104 175.996 176.094 0.009 0.000 1.020 13 V CA -0.469 61.836 62.300 0.009 0.000 0.850 13 V CB 1.344 33.170 31.823 0.005 0.000 0.987 13 V HN 0.952 nan 8.190 nan 0.000 0.436 14 S N 3.033 118.735 115.700 0.004 0.000 2.467 14 S HA 0.128 4.598 4.470 0.000 0.000 0.320 14 S C 0.243 174.845 174.600 0.003 0.000 0.940 14 S CA -0.622 57.581 58.200 0.006 0.000 0.896 14 S CB 1.008 64.214 63.200 0.010 0.000 1.172 14 S HN 0.686 nan 8.310 nan 0.000 0.450 15 D N 3.279 123.680 120.400 0.001 0.000 2.149 15 D HA -0.112 4.528 4.640 0.000 0.000 0.194 15 D C 1.756 178.057 176.300 0.002 0.000 1.001 15 D CA 2.216 56.216 54.000 -0.000 0.000 0.849 15 D CB -0.270 40.530 40.800 -0.000 0.000 0.939 15 D HN 0.679 nan 8.370 nan 0.000 0.449 16 T N 0.351 114.907 114.554 0.003 0.000 2.674 16 T HA -0.096 4.254 4.350 0.000 0.000 0.265 16 T C 2.227 176.930 174.700 0.005 0.000 1.039 16 T CA 0.948 63.050 62.100 0.004 0.000 1.150 16 T CB -0.281 68.589 68.868 0.004 0.000 0.864 16 T HN -0.036 nan 8.240 nan 0.000 0.427 17 V N 1.195 121.113 119.914 0.007 0.000 2.358 17 V HA -0.134 3.986 4.120 0.000 0.000 0.246 17 V C 2.690 178.789 176.094 0.009 0.000 1.047 17 V CA 1.924 64.230 62.300 0.009 0.000 1.035 17 V CB -0.750 31.081 31.823 0.013 0.000 0.658 17 V HN 0.523 nan 8.190 nan 0.000 0.452 18 S N 0.285 115.989 115.700 0.006 0.000 2.400 18 S HA -0.152 4.318 4.470 0.000 0.000 0.232 18 S C 1.877 176.479 174.600 0.003 0.000 1.025 18 S CA 1.548 59.751 58.200 0.004 0.000 0.993 18 S CB -0.238 62.961 63.200 -0.002 0.000 0.808 18 S HN 0.612 nan 8.310 nan 0.000 0.478 19 A N -0.445 122.376 122.820 0.002 0.000 2.218 19 A HA 0.511 4.831 4.320 0.000 0.000 0.209 19 A C 1.757 179.343 177.584 0.003 0.000 1.168 19 A CA 0.892 52.930 52.037 0.002 0.000 0.804 19 A CB -0.968 18.032 19.000 0.001 0.000 0.834 19 A HN 1.404 nan 8.150 nan 0.000 0.482 20 G N -1.798 107.005 108.800 0.005 0.000 2.159 20 G HA2 -0.112 3.848 3.960 0.000 0.000 0.256 20 G HA3 -0.112 3.848 3.960 0.000 0.000 0.256 20 G C 1.060 175.963 174.900 0.005 0.000 0.977 20 G CA 0.721 45.824 45.100 0.006 0.000 0.652 20 G HN 1.446 nan 8.290 nan 0.000 0.531 21 A N -0.394 122.429 122.820 0.004 0.000 2.239 21 A HA 0.600 4.920 4.320 0.000 0.000 0.209 21 A C 1.555 179.140 177.584 0.003 0.000 1.171 21 A CA 1.735 53.774 52.037 0.003 0.000 0.768 21 A CB -0.088 18.913 19.000 0.002 0.000 0.790 21 A HN 2.184 nan 8.150 nan 0.000 0.478 22 G N -1.458 107.344 108.800 0.004 0.000 2.495 22 G HA2 0.508 4.468 3.960 0.000 0.000 0.294 22 G HA3 0.508 4.468 3.960 0.000 0.000 0.294 22 G C -3.393 171.511 174.900 0.007 0.000 1.397 22 G CA -0.343 44.760 45.100 0.004 0.000 0.790 22 G HN 0.045 nan 8.290 nan 0.000 0.486 23 P HA 0.503 nan 4.420 nan 0.000 0.292 23 P C -1.612 175.694 177.300 0.011 0.000 1.304 23 P CA -0.394 62.712 63.100 0.009 0.000 0.848 23 P CB 2.441 34.145 31.700 0.007 0.000 1.260 24 D N -0.105 120.303 120.400 0.013 0.000 2.392 24 D HA 0.208 4.848 4.640 0.000 0.000 0.228 24 D C 0.603 176.912 176.300 0.014 0.000 1.074 24 D CA -0.362 53.648 54.000 0.016 0.000 0.838 24 D CB 0.754 41.568 40.800 0.022 0.000 1.067 24 D HN 0.180 nan 8.370 nan 0.000 0.511 25 R N 1.695 122.202 120.500 0.012 0.000 2.335 25 R HA 0.073 4.413 4.340 0.000 0.000 0.210 25 R C 1.539 177.846 176.300 0.012 0.000 0.892 25 R CA 0.284 56.390 56.100 0.010 0.000 1.048 25 R CB 0.445 30.749 30.300 0.007 0.000 1.067 25 R HN 0.407 nan 8.270 nan 0.000 0.524 26 S N -0.361 115.349 115.700 0.016 0.000 2.460 26 S HA 0.056 4.526 4.470 0.000 0.000 0.226 26 S C 2.156 176.769 174.600 0.022 0.000 1.057 26 S CA 0.451 58.662 58.200 0.018 0.000 0.948 26 S CB -0.320 62.891 63.200 0.019 0.000 0.822 26 S HN 0.291 nan 8.310 nan 0.000 0.512 27 G N 3.791 112.607 108.800 0.027 0.000 2.599 27 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 27 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 27 G C -0.288 174.626 174.900 0.024 0.000 1.193 27 G CA 1.519 46.638 45.100 0.031 0.000 0.778 27 G HN 0.588 nan 8.290 nan 0.000 0.589 28 P HA -0.040 nan 4.420 nan 0.000 0.221 28 P C 1.528 178.835 177.300 0.012 0.000 1.150 28 P CA 0.782 63.890 63.100 0.014 0.000 0.800 28 P CB 0.017 31.724 31.700 0.012 0.000 0.787 29 R N 0.449 120.956 120.500 0.013 0.000 2.075 29 R HA 0.033 4.373 4.340 0.000 0.000 0.232 29 R C 2.435 178.743 176.300 0.013 0.000 1.126 29 R CA 1.492 57.599 56.100 0.012 0.000 0.963 29 R CB -2.012 28.295 30.300 0.012 0.000 0.858 29 R HN 0.159 nan 8.270 nan 0.000 0.435 30 A N 1.232 124.062 122.820 0.017 0.000 1.865 30 A HA -0.126 4.194 4.320 0.000 0.000 0.217 30 A C 2.543 180.135 177.584 0.014 0.000 1.191 30 A CA 1.839 53.887 52.037 0.018 0.000 0.623 30 A CB -0.842 18.172 19.000 0.024 0.000 0.826 30 A HN 0.081 nan 8.150 nan 0.000 0.444 31 V N 0.314 120.235 119.914 0.012 0.000 2.317 31 V HA -0.282 3.838 4.120 0.000 0.000 0.251 31 V C 2.960 179.058 176.094 0.006 0.000 1.065 31 V CA 2.615 64.918 62.300 0.006 0.000 1.049 31 V CB -0.821 31.004 31.823 0.004 0.000 0.651 31 V HN 0.790 nan 8.190 nan 0.000 0.450 32 S N -0.966 114.738 115.700 0.007 0.000 2.406 32 S HA -0.109 4.361 4.470 0.000 0.000 0.228 32 S C 1.936 176.541 174.600 0.009 0.000 1.020 32 S CA 1.491 59.695 58.200 0.007 0.000 0.965 32 S CB -0.030 63.174 63.200 0.007 0.000 0.798 32 S HN 0.306 nan 8.310 nan 0.000 0.488 33 V N 1.595 121.516 119.914 0.010 0.000 2.407 33 V HA -0.112 4.008 4.120 0.000 0.000 0.248 33 V C 2.584 178.686 176.094 0.013 0.000 1.055 33 V CA 1.708 64.015 62.300 0.012 0.000 1.049 33 V CB -0.644 31.187 31.823 0.014 0.000 0.662 33 V HN 0.456 nan 8.190 nan 0.000 0.455 34 V N 0.107 120.028 119.914 0.012 0.000 2.237 34 V HA -0.293 3.827 4.120 0.000 0.000 0.245 34 V C 2.253 178.356 176.094 0.015 0.000 1.046 34 V CA 2.460 64.768 62.300 0.013 0.000 1.007 34 V CB -0.734 31.095 31.823 0.009 0.000 0.638 34 V HN 0.532 nan 8.190 nan 0.000 0.445 35 D N 0.012 120.418 120.400 0.010 0.000 2.116 35 D HA -0.183 4.457 4.640 0.000 0.000 0.193 35 D C 2.326 178.633 176.300 0.011 0.000 0.998 35 D CA 1.828 55.834 54.000 0.009 0.000 0.836 35 D CB -0.327 40.476 40.800 0.005 0.000 0.951 35 D HN 0.448 nan 8.370 nan 0.000 0.449 36 S N -1.029 114.677 115.700 0.011 0.000 2.500 36 S HA -0.062 4.408 4.470 0.000 0.000 0.239 36 S C 1.578 176.187 174.600 0.015 0.000 0.989 36 S CA 1.095 59.302 58.200 0.011 0.000 0.951 36 S CB -0.061 63.145 63.200 0.010 0.000 0.759 36 S HN 0.033 nan 8.310 nan 0.000 0.523 37 S N 0.078 115.790 115.700 0.019 0.000 2.523 37 S HA 0.211 4.681 4.470 0.000 0.000 0.217 37 S C 1.567 176.186 174.600 0.032 0.000 0.996 37 S CA 0.390 58.604 58.200 0.024 0.000 0.921 37 S CB -0.016 63.199 63.200 0.024 0.000 0.829 37 S HN 0.593 nan 8.310 nan 0.000 0.495 38 S N 2.430 118.149 115.700 0.031 0.000 2.393 38 S HA -0.292 4.178 4.470 0.000 0.000 0.234 38 S C 1.798 176.424 174.600 0.044 0.000 1.064 38 S CA 2.052 60.276 58.200 0.040 0.000 1.088 38 S CB -0.299 62.916 63.200 0.025 0.000 0.939 38 S HN 0.682 nan 8.310 nan 0.000 0.448 39 E N 0.224 120.443 120.200 0.030 0.000 2.005 39 E HA -0.185 4.165 4.350 0.000 0.000 0.198 39 E C 2.210 178.834 176.600 0.040 0.000 1.010 39 E CA 1.373 57.789 56.400 0.028 0.000 0.825 39 E CB -0.223 29.488 29.700 0.018 0.000 0.769 39 E HN 0.458 nan 8.360 nan 0.000 0.456 40 K N 0.033 120.454 120.400 0.036 0.000 2.228 40 K HA -0.156 4.164 4.320 0.000 0.000 0.205 40 K C 1.939 178.573 176.600 0.056 0.000 1.045 40 K CA 0.904 57.215 56.287 0.039 0.000 0.931 40 K CB -0.143 32.376 32.500 0.030 0.000 0.727 40 K HN 0.278 nan 8.250 nan 0.000 0.458 41 L N -0.301 120.963 121.223 0.069 0.000 2.627 41 L HA 0.029 4.369 4.340 0.000 0.000 0.233 41 L C 0.933 177.909 176.870 0.177 0.000 1.144 41 L CA 0.318 55.215 54.840 0.095 0.000 0.892 41 L CB 0.075 42.190 42.059 0.094 0.000 1.039 41 L HN 0.478 nan 8.230 nan 0.000 0.442 42 G N -0.240 108.650 108.800 0.150 0.000 2.143 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.249 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.249 42 G C 0.615 175.564 174.900 0.081 0.000 0.981 42 G CA -0.007 45.195 45.100 0.170 0.000 0.665 42 G HN 0.791 nan 8.290 nan 0.000 0.528 43 G N -1.417 107.427 108.800 0.073 0.000 3.110 43 G HA2 0.520 4.480 3.960 0.000 0.000 0.506 43 G HA3 0.520 4.480 3.960 0.000 0.000 0.506 43 G C 0.042 174.972 174.900 0.050 0.000 1.077 43 G CA 0.837 45.944 45.100 0.013 0.000 0.960 43 G HN 2.374 nan 8.290 nan 0.000 0.434 44 A N 2.004 124.872 122.820 0.080 0.000 2.527 44 A HA 1.015 5.335 4.320 0.000 0.000 0.293 44 A C -0.219 177.394 177.584 0.048 0.000 1.117 44 A CA -0.203 51.901 52.037 0.111 0.000 0.723 44 A CB 2.219 21.319 19.000 0.167 0.000 1.313 44 A HN 1.312 nan 8.150 nan 0.000 0.411 45 K N 0.518 120.939 120.400 0.035 0.000 2.542 45 K HA 0.554 4.874 4.320 0.000 0.000 0.259 45 K C -1.805 174.786 176.600 -0.016 0.000 0.932 45 K CA -0.567 55.722 56.287 0.004 0.000 0.820 45 K CB 2.202 34.697 32.500 -0.008 0.000 1.345 45 K HN 0.505 nan 8.250 nan 0.000 0.432 46 V N 4.417 124.316 119.914 -0.026 0.000 2.432 46 V HA 0.092 4.212 4.120 0.000 0.000 0.271 46 V C 0.922 176.976 176.094 -0.066 0.000 1.046 46 V CA -0.215 62.053 62.300 -0.053 0.000 0.945 46 V CB 0.954 32.752 31.823 -0.043 0.000 0.992 46 V HN 0.674 nan 8.190 nan 0.000 0.471 47 V N 1.648 121.500 119.914 -0.104 0.000 3.528 47 V HA 0.827 4.947 4.120 0.000 0.000 0.294 47 V C 0.443 176.449 176.094 -0.146 0.000 1.404 47 V CA 0.507 62.743 62.300 -0.106 0.000 1.065 47 V CB 0.134 31.892 31.823 -0.110 0.000 0.904 47 V HN 0.945 nan 8.190 nan 0.000 0.435 48 A N 0.521 123.217 122.820 -0.206 0.000 2.594 48 A HA 0.797 5.117 4.320 0.000 0.000 0.296 48 A C -0.334 177.126 177.584 -0.207 0.000 1.061 48 A CA 0.234 52.135 52.037 -0.227 0.000 0.689 48 A CB 1.382 20.159 19.000 -0.371 0.000 1.280 48 A HN 0.889 nan 8.150 nan 0.000 0.406 49 T N -1.188 113.350 114.554 -0.027 0.000 2.896 49 T HA 0.997 5.347 4.350 0.000 0.000 0.297 49 T C -0.368 174.490 174.700 0.263 0.000 1.108 49 T CA -0.103 62.060 62.100 0.106 0.000 1.004 49 T CB 1.732 70.643 68.868 0.071 0.000 1.159 49 T HN 2.459 nan 8.240 nan 0.000 0.499 50 A N 0.846 123.873 122.820 0.345 0.000 2.609 50 A HA 0.809 5.129 4.320 0.000 0.000 0.291 50 A C -1.443 176.220 177.584 0.131 0.000 1.096 50 A CA -0.828 51.355 52.037 0.244 0.000 0.684 50 A CB 1.688 20.857 19.000 0.282 0.000 1.282 50 A HN 1.069 nan 8.150 nan 0.000 0.412 51 V N 0.737 120.691 119.914 0.067 0.000 2.656 51 V HA 0.743 4.863 4.120 0.000 0.000 0.307 51 V C -0.348 175.745 176.094 -0.001 0.000 1.051 51 V CA -0.340 61.980 62.300 0.033 0.000 0.893 51 V CB 1.477 33.319 31.823 0.032 0.000 0.999 51 V HN 1.495 nan 8.190 nan 0.000 0.426 52 V N 2.667 122.571 119.914 -0.017 0.000 3.114 52 V HA 0.798 4.918 4.120 0.000 0.000 0.308 52 V C -2.849 173.232 176.094 -0.022 0.000 1.168 52 V CA -2.396 59.884 62.300 -0.033 0.000 1.015 52 V CB 2.280 34.063 31.823 -0.067 0.000 1.050 52 V HN 0.642 nan 8.190 nan 0.000 0.433 53 P HA 0.250 nan 4.420 nan 0.000 0.277 53 P C -0.854 176.436 177.300 -0.017 0.000 1.276 53 P CA -0.133 62.959 63.100 -0.015 0.000 0.788 53 P CB 0.409 32.101 31.700 -0.015 0.000 1.114 54 D N 1.149 121.543 120.400 -0.011 0.000 2.517 54 D HA 0.162 4.802 4.640 0.000 0.000 0.220 54 D C -0.195 176.096 176.300 -0.015 0.000 1.158 54 D CA 0.529 54.522 54.000 -0.011 0.000 0.992 54 D CB 0.038 40.836 40.800 -0.005 0.000 1.058 54 D HN 0.368 nan 8.370 nan 0.000 0.516 55 E N 0.376 120.562 120.200 -0.022 0.000 2.307 55 E HA 0.067 4.417 4.350 0.000 0.000 0.280 55 E C 1.338 177.919 176.600 -0.031 0.000 0.900 55 E CA -0.529 55.856 56.400 -0.024 0.000 0.790 55 E CB 2.267 31.952 29.700 -0.025 0.000 1.261 55 E HN 0.039 nan 8.360 nan 0.000 0.405 56 V N 0.489 120.385 119.914 -0.029 0.000 2.324 56 V HA -0.292 3.828 4.120 0.000 0.000 0.250 56 V C 1.655 177.725 176.094 -0.041 0.000 1.060 56 V CA 1.532 63.812 62.300 -0.033 0.000 1.042 56 V CB -0.331 31.475 31.823 -0.028 0.000 0.650 56 V HN 0.583 nan 8.190 nan 0.000 0.450 57 E N 0.582 120.760 120.200 -0.038 0.000 2.058 57 E HA -0.170 4.180 4.350 0.000 0.000 0.194 57 E C 2.445 179.011 176.600 -0.057 0.000 0.997 57 E CA 1.465 57.839 56.400 -0.042 0.000 0.801 57 E CB -0.477 29.202 29.700 -0.035 0.000 0.746 57 E HN 0.564 nan 8.360 nan 0.000 0.450 58 R N 0.372 120.838 120.500 -0.057 0.000 2.120 58 R HA -0.025 4.315 4.340 0.000 0.000 0.234 58 R C 2.472 178.711 176.300 -0.102 0.000 1.123 58 R CA 0.637 56.692 56.100 -0.075 0.000 0.975 58 R CB -0.615 29.648 30.300 -0.063 0.000 0.866 58 R HN 0.314 nan 8.270 nan 0.000 0.446 59 I N 0.582 121.100 120.570 -0.088 0.000 2.277 59 I HA -0.199 3.971 4.170 0.000 0.000 0.243 59 I C 2.311 178.359 176.117 -0.116 0.000 1.094 59 I CA 0.952 62.188 61.300 -0.106 0.000 1.393 59 I CB -0.299 37.658 38.000 -0.071 0.000 1.078 59 I HN 0.052 nan 8.210 nan 0.000 0.417 60 K N 1.083 121.433 120.400 -0.083 0.000 2.000 60 K HA -0.253 4.067 4.320 0.000 0.000 0.218 60 K C 1.795 178.335 176.600 -0.101 0.000 1.053 60 K CA 2.257 58.500 56.287 -0.074 0.000 0.946 60 K CB -0.428 32.041 32.500 -0.052 0.000 0.723 60 K HN 0.266 nan 8.250 nan 0.000 0.446 61 D N 0.730 121.067 120.400 -0.106 0.000 2.133 61 D HA -0.197 4.443 4.640 0.000 0.000 0.192 61 D C 1.901 178.087 176.300 -0.191 0.000 1.001 61 D CA 1.143 55.072 54.000 -0.117 0.000 0.844 61 D CB -0.279 40.456 40.800 -0.109 0.000 0.944 61 D HN 0.133 nan 8.370 nan 0.000 0.447 62 I N 0.795 121.190 120.570 -0.291 0.000 2.226 62 I HA -0.190 3.980 4.170 0.000 0.000 0.245 62 I C 2.614 178.437 176.117 -0.490 0.000 1.100 62 I CA 0.708 61.670 61.300 -0.562 0.000 1.374 62 I CB -1.182 36.345 38.000 -0.788 0.000 1.057 62 I HN 0.076 nan 8.210 nan 0.000 0.413 63 L N -0.169 120.893 121.223 -0.268 0.000 2.079 63 L HA -0.257 4.083 4.340 0.000 0.000 0.210 63 L C 2.627 179.478 176.870 -0.032 0.000 1.081 63 L CA 1.423 56.205 54.840 -0.096 0.000 0.752 63 L CB -0.668 41.362 42.059 -0.050 0.000 0.896 63 L HN 0.307 nan 8.230 nan 0.000 0.433 64 Q N 0.028 119.792 119.800 -0.061 0.000 2.016 64 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 64 Q C 2.297 178.302 176.000 0.007 0.000 0.978 64 Q CA 1.709 57.501 55.803 -0.019 0.000 0.833 64 Q CB -0.035 28.685 28.738 -0.030 0.000 0.895 64 Q HN 0.336 nan 8.270 nan 0.000 0.427 65 K N -0.430 119.951 120.400 -0.030 0.000 2.057 65 K HA -0.173 4.147 4.320 0.000 0.000 0.207 65 K C 1.513 178.214 176.600 0.169 0.000 1.049 65 K CA 1.264 57.567 56.287 0.027 0.000 0.931 65 K CB -0.029 32.450 32.500 -0.034 0.000 0.714 65 K HN 0.223 nan 8.250 nan 0.000 0.440 66 W N 1.098 122.400 121.300 0.005 0.000 2.518 66 W HA 0.092 4.752 4.660 -0.000 0.000 0.273 66 W C 2.162 178.685 176.519 0.006 0.000 1.247 66 W CA 0.376 57.725 57.345 0.006 0.000 1.288 66 W CB -0.519 28.945 29.460 0.006 0.000 1.107 66 W HN 0.127 nan 8.180 nan 0.000 0.586 67 S N -0.064 115.768 115.700 0.220 0.000 2.371 67 S HA -0.104 4.366 4.470 0.000 0.000 0.221 67 S C 1.242 175.896 174.600 0.089 0.000 1.036 67 S CA 1.325 59.602 58.200 0.128 0.000 0.965 67 S CB -0.191 63.063 63.200 0.091 0.000 0.845 67 S HN 0.080 nan 8.310 nan 0.000 0.475 68 D N 0.708 121.155 120.400 0.078 0.000 2.213 68 D HA 0.069 4.710 4.640 0.000 0.000 0.205 68 D C 1.795 178.128 176.300 0.056 0.000 0.961 68 D CA 0.631 54.663 54.000 0.054 0.000 0.853 68 D CB -0.037 40.785 40.800 0.037 0.000 0.967 68 D HN 0.238 nan 8.370 nan 0.000 0.496 69 V N 0.703 120.662 119.914 0.075 0.000 2.743 69 V HA -0.010 4.110 4.120 0.000 0.000 0.237 69 V C 1.419 177.557 176.094 0.074 0.000 1.113 69 V CA 0.784 63.125 62.300 0.069 0.000 1.141 69 V CB 0.069 31.936 31.823 0.074 0.000 0.873 69 V HN -0.034 nan 8.190 nan 0.000 0.486 70 D N -0.340 120.124 120.400 0.106 0.000 2.323 70 D HA 0.067 4.707 4.640 0.000 0.000 0.209 70 D C 0.694 177.020 176.300 0.044 0.000 0.973 70 D CA 0.273 54.317 54.000 0.074 0.000 0.874 70 D CB 0.213 41.069 40.800 0.094 0.000 0.930 70 D HN 0.572 nan 8.370 nan 0.000 0.521 74 L N 1.930 123.136 121.223 -0.028 0.000 2.482 74 L HA 0.544 4.884 4.340 0.000 0.000 0.269 74 L C -1.918 174.949 176.870 -0.006 0.000 0.967 74 L CA -0.468 54.354 54.840 -0.030 0.000 0.851 74 L CB 1.752 43.779 42.059 -0.054 0.000 1.242 74 L HN -0.073 nan 8.230 nan 0.000 0.404 75 I N 5.919 126.514 120.570 0.040 0.000 2.389 75 I HA 0.421 4.591 4.170 0.000 0.000 0.288 75 I C -0.810 175.364 176.117 0.095 0.000 0.999 75 I CA -0.488 60.873 61.300 0.100 0.000 1.129 75 I CB 1.655 39.778 38.000 0.205 0.000 1.288 75 I HN 0.470 nan 8.210 nan 0.000 0.444 76 L N 6.187 127.464 121.223 0.091 0.000 2.282 76 L HA 0.495 4.835 4.340 0.000 0.000 0.288 76 L C 0.397 177.331 176.870 0.107 0.000 1.033 76 L CA -0.526 54.361 54.840 0.078 0.000 0.807 76 L CB 1.670 43.761 42.059 0.053 0.000 1.209 76 L HN 0.585 nan 8.230 nan 0.000 0.423 77 T N 1.385 115.990 114.554 0.086 0.000 2.929 77 T HA 0.769 5.119 4.350 0.000 0.000 0.284 77 T C -0.480 174.255 174.700 0.057 0.000 1.014 77 T CA -0.774 61.374 62.100 0.080 0.000 1.051 77 T CB 1.444 70.346 68.868 0.057 0.000 1.028 77 T HN 0.368 nan 8.240 nan 0.000 0.485 78 L N 1.795 123.050 121.223 0.053 0.000 2.406 78 L HA 0.728 5.068 4.340 0.000 0.000 0.272 78 L C 0.598 177.488 176.870 0.034 0.000 0.980 78 L CA -0.657 54.208 54.840 0.041 0.000 0.831 78 L CB 1.425 43.509 42.059 0.042 0.000 1.253 78 L HN 1.331 nan 8.230 nan 0.000 0.406 79 G N 1.047 109.866 108.800 0.030 0.000 2.690 79 G HA2 0.317 4.277 3.960 0.000 0.000 0.686 79 G HA3 0.317 4.277 3.960 0.000 0.000 0.686 79 G C 0.369 175.284 174.900 0.025 0.000 1.277 79 G CA -0.226 44.891 45.100 0.027 0.000 0.799 79 G HN 1.421 nan 8.290 nan 0.000 0.613 80 G N -1.250 107.566 108.800 0.026 0.000 2.160 80 G HA2 0.115 4.075 3.960 0.000 0.000 0.244 80 G HA3 0.115 4.075 3.960 0.000 0.000 0.244 80 G C 1.050 175.967 174.900 0.029 0.000 1.022 80 G CA 1.631 46.745 45.100 0.023 0.000 0.741 80 G HN 2.624 nan 8.290 nan 0.000 0.508 81 T N -2.532 112.048 114.554 0.044 0.000 3.129 81 T HA 0.593 4.943 4.350 0.000 0.000 0.267 81 T C 1.314 176.076 174.700 0.103 0.000 1.018 81 T CA 0.946 63.080 62.100 0.057 0.000 0.903 81 T CB 1.160 70.062 68.868 0.056 0.000 1.067 81 T HN 1.217 nan 8.240 nan 0.000 0.549 82 G N 0.409 109.284 108.800 0.126 0.000 2.606 82 G HA2 0.520 4.480 3.960 0.000 0.000 0.262 82 G HA3 0.520 4.480 3.960 0.000 0.000 0.262 82 G C -0.239 174.867 174.900 0.343 0.000 1.394 82 G CA -0.821 44.420 45.100 0.235 0.000 1.044 82 G HN 0.144 nan 8.290 nan 0.000 0.553 83 F N 0.171 120.130 119.950 0.016 0.000 2.754 83 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 83 F C 1.998 177.804 175.800 0.010 0.000 1.122 83 F CA -0.332 57.676 58.000 0.013 0.000 1.400 83 F CB -0.371 38.640 39.000 0.018 0.000 1.117 83 F HN 0.065 nan 8.300 nan 0.000 0.587 84 T N 2.995 117.655 114.554 0.177 0.000 2.939 84 T HA -0.031 4.319 4.350 0.000 0.000 0.319 84 T C -1.215 173.514 174.700 0.048 0.000 1.082 84 T CA -0.578 61.577 62.100 0.091 0.000 1.133 84 T CB 0.772 69.682 68.868 0.070 0.000 1.019 84 T HN -0.060 nan 8.240 nan 0.000 0.548 85 P HA -0.010 nan 4.420 nan 0.000 0.219 85 P C 1.528 178.829 177.300 0.003 0.000 1.150 85 P CA 0.723 63.827 63.100 0.007 0.000 0.814 85 P CB 0.215 31.919 31.700 0.007 0.000 0.787 86 R N -0.304 120.201 120.500 0.009 0.000 2.148 86 R HA 0.007 4.347 4.340 0.000 0.000 0.223 86 R C 0.054 176.356 176.300 0.004 0.000 1.088 86 R CA 0.670 56.772 56.100 0.004 0.000 0.985 86 R CB -1.037 29.266 30.300 0.006 0.000 0.880 86 R HN 0.285 nan 8.270 nan 0.000 0.451 87 D N 1.672 122.079 120.400 0.013 0.000 2.368 87 D HA -0.017 4.623 4.640 0.000 0.000 0.268 87 D C 0.965 177.262 176.300 -0.004 0.000 1.298 87 D CA 0.384 54.392 54.000 0.013 0.000 0.938 87 D CB 0.876 41.697 40.800 0.035 0.000 1.101 87 D HN 0.019 nan 8.370 nan 0.000 0.509 88 V N 0.272 120.181 119.914 -0.008 0.000 3.078 88 V HA 0.101 4.221 4.120 0.000 0.000 0.344 88 V C 1.419 177.505 176.094 -0.015 0.000 1.409 88 V CA -0.343 61.947 62.300 -0.017 0.000 1.146 88 V CB 0.512 32.323 31.823 -0.020 0.000 1.126 88 V HN 0.218 nan 8.190 nan 0.000 0.513 89 T N 2.275 116.825 114.554 -0.007 0.000 2.821 89 T HA 0.007 4.357 4.350 0.000 0.000 0.267 89 T C -0.359 174.338 174.700 -0.006 0.000 1.046 89 T CA 2.557 64.653 62.100 -0.006 0.000 1.139 89 T CB -0.731 68.140 68.868 0.004 0.000 0.871 89 T HN 0.545 nan 8.240 nan 0.000 0.454 90 P HA 0.031 nan 4.420 nan 0.000 0.216 90 P C 1.280 178.573 177.300 -0.013 0.000 1.153 90 P CA 0.945 64.043 63.100 -0.004 0.000 0.844 90 P CB 0.001 31.698 31.700 -0.005 0.000 0.787 91 E N 0.022 120.210 120.200 -0.020 0.000 2.130 91 E HA -0.166 4.184 4.350 0.000 0.000 0.196 91 E C 2.099 178.687 176.600 -0.020 0.000 0.998 91 E CA 1.725 58.111 56.400 -0.023 0.000 0.806 91 E CB -1.315 28.368 29.700 -0.028 0.000 0.738 91 E HN 0.173 nan 8.360 nan 0.000 0.459 92 A N 0.009 122.817 122.820 -0.020 0.000 1.897 92 A HA -0.130 4.190 4.320 0.000 0.000 0.215 92 A C 2.344 179.916 177.584 -0.019 0.000 1.181 92 A CA 1.812 53.835 52.037 -0.023 0.000 0.620 92 A CB -0.856 18.127 19.000 -0.029 0.000 0.821 92 A HN 0.272 nan 8.150 nan 0.000 0.443 93 T N 0.069 114.615 114.554 -0.013 0.000 2.759 93 T HA -0.146 4.204 4.350 0.000 0.000 0.269 93 T C 1.904 176.601 174.700 -0.005 0.000 1.042 93 T CA 1.805 63.901 62.100 -0.006 0.000 1.140 93 T CB -0.181 68.689 68.868 0.003 0.000 0.864 93 T HN 0.517 nan 8.240 nan 0.000 0.455 94 K N 0.799 121.195 120.400 -0.007 0.000 2.097 94 K HA -0.000 4.320 4.320 0.000 0.000 0.206 94 K C 2.252 178.847 176.600 -0.007 0.000 1.049 94 K CA 0.988 57.272 56.287 -0.005 0.000 0.933 94 K CB -0.034 32.461 32.500 -0.008 0.000 0.717 94 K HN 0.195 nan 8.250 nan 0.000 0.442 95 K N 0.283 120.676 120.400 -0.011 0.000 2.442 95 K HA -0.089 4.231 4.320 0.000 0.000 0.198 95 K C 1.573 178.167 176.600 -0.009 0.000 1.042 95 K CA 1.082 57.362 56.287 -0.011 0.000 0.958 95 K CB 0.316 32.807 32.500 -0.015 0.000 0.766 95 K HN 0.147 nan 8.250 nan 0.000 0.474 96 V N -1.918 117.991 119.914 -0.007 0.000 3.562 96 V HA 0.215 4.335 4.120 0.000 0.000 0.270 96 V C 0.691 176.787 176.094 0.002 0.000 1.418 96 V CA -0.568 61.730 62.300 -0.004 0.000 1.033 96 V CB -0.425 31.393 31.823 -0.008 0.000 0.820 96 V HN 0.111 nan 8.190 nan 0.000 0.441 97 I N -0.678 119.894 120.570 0.003 0.000 3.004 97 I HA 0.451 4.621 4.170 0.000 0.000 0.287 97 I C 0.955 177.074 176.117 0.003 0.000 1.144 97 I CA 0.062 61.366 61.300 0.006 0.000 1.353 97 I CB 0.864 38.868 38.000 0.007 0.000 1.417 97 I HN 0.049 nan 8.210 nan 0.000 0.602 98 E N 1.299 121.501 120.200 0.004 0.000 2.391 98 E HA 0.246 4.596 4.350 0.000 0.000 0.206 98 E C -0.377 176.223 176.600 0.001 0.000 0.851 98 E CA -0.064 56.337 56.400 0.002 0.000 1.059 98 E CB 0.662 30.363 29.700 0.003 0.000 1.065 98 E HN 0.561 nan 8.360 nan 0.000 0.512 99 R N 1.494 121.994 120.500 0.001 0.000 2.483 99 R HA 0.323 4.663 4.340 0.000 0.000 0.303 99 R C -0.822 175.478 176.300 0.000 0.000 0.987 99 R CA -0.305 55.794 56.100 -0.001 0.000 0.881 99 R CB 2.112 32.409 30.300 -0.005 0.000 1.177 99 R HN 0.012 nan 8.270 nan 0.000 0.451 100 E N 1.043 121.245 120.200 0.003 0.000 2.371 100 E HA 0.159 4.509 4.350 0.000 0.000 0.257 100 E C 0.016 176.620 176.600 0.006 0.000 1.134 100 E CA -0.152 56.252 56.400 0.007 0.000 0.919 100 E CB 0.993 30.699 29.700 0.010 0.000 1.025 100 E HN 0.549 nan 8.360 nan 0.000 0.438 101 T N -1.728 112.833 114.554 0.012 0.000 3.583 101 T HA 0.222 4.572 4.350 0.000 0.000 0.266 101 T C -2.412 172.304 174.700 0.026 0.000 1.296 101 T CA -1.416 60.690 62.100 0.011 0.000 1.668 101 T CB 0.626 69.496 68.868 0.004 0.000 0.832 101 T HN 0.144 nan 8.240 nan 0.000 0.649 102 P HA 0.047 nan 4.420 nan 0.000 0.222 102 P C 1.921 179.276 177.300 0.092 0.000 1.147 102 P CA 0.775 63.913 63.100 0.064 0.000 0.790 102 P CB -0.296 31.444 31.700 0.066 0.000 0.780 103 G N 0.459 109.290 108.800 0.051 0.000 2.432 103 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 103 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 103 G C 1.513 176.471 174.900 0.097 0.000 1.135 103 G CA 0.408 45.535 45.100 0.045 0.000 0.767 103 G HN 0.248 nan 8.290 nan 0.000 0.550 104 L N -0.102 121.162 121.223 0.068 0.000 2.083 104 L HA 0.013 4.353 4.340 0.000 0.000 0.209 104 L C 2.814 179.742 176.870 0.097 0.000 1.083 104 L CA 0.471 55.353 54.840 0.070 0.000 0.752 104 L CB -0.402 41.682 42.059 0.041 0.000 0.899 104 L HN 0.188 nan 8.230 nan 0.000 0.433 105 L N -1.352 119.933 121.223 0.103 0.000 2.093 105 L HA -0.198 4.142 4.340 0.000 0.000 0.208 105 L C 2.551 179.497 176.870 0.126 0.000 1.085 105 L CA 1.220 56.114 54.840 0.089 0.000 0.755 105 L CB -0.534 41.569 42.059 0.073 0.000 0.904 105 L HN 0.165 nan 8.230 nan 0.000 0.435 106 F N 0.513 120.470 119.950 0.011 0.000 2.102 106 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 106 F C 1.529 177.336 175.800 0.011 0.000 1.105 106 F CA 0.647 58.653 58.000 0.011 0.000 1.239 106 F CB 0.145 39.150 39.000 0.009 0.000 0.991 106 F HN -0.297 nan 8.300 nan 0.000 0.474 111 E N 1.130 121.333 120.200 0.006 0.000 2.058 111 E HA -0.141 4.209 4.350 0.000 0.000 0.194 111 E C 1.866 178.470 176.600 0.007 0.000 0.997 111 E CA 2.033 58.442 56.400 0.016 0.000 0.801 111 E CB -0.274 29.443 29.700 0.028 0.000 0.746 111 E HN 0.508 nan 8.360 nan 0.000 0.450 112 S N 0.748 116.450 115.700 0.004 0.000 2.447 112 S HA -0.050 4.420 4.470 0.000 0.000 0.233 112 S C 2.149 176.749 174.600 0.001 0.000 1.006 112 S CA 0.510 58.715 58.200 0.008 0.000 0.957 112 S CB -0.437 62.771 63.200 0.012 0.000 0.773 112 S HN 0.150 nan 8.310 nan 0.000 0.507 113 L N 0.582 121.794 121.223 -0.019 0.000 2.275 113 L HA 0.037 4.377 4.340 0.000 0.000 0.215 113 L C 2.416 179.275 176.870 -0.018 0.000 1.119 113 L CA 1.095 55.917 54.840 -0.030 0.000 0.790 113 L CB -0.271 41.754 42.059 -0.057 0.000 0.919 113 L HN 0.323 nan 8.230 nan 0.000 0.443 114 K N -0.338 120.057 120.400 -0.008 0.000 2.432 114 K HA -0.005 4.315 4.320 0.000 0.000 0.196 114 K C 1.765 178.370 176.600 0.007 0.000 1.038 114 K CA 0.720 57.006 56.287 -0.001 0.000 0.986 114 K CB 0.237 32.740 32.500 0.005 0.000 0.782 114 K HN 0.333 nan 8.250 nan 0.000 0.485 115 I N -0.750 119.828 120.570 0.014 0.000 2.810 115 I HA -0.045 4.125 4.170 0.000 0.000 0.262 115 I C 0.951 177.092 176.117 0.040 0.000 1.131 115 I CA 0.500 61.815 61.300 0.025 0.000 1.453 115 I CB 0.762 38.778 38.000 0.027 0.000 1.161 115 I HN -0.024 nan 8.210 nan 0.000 0.444 116 T N -0.837 113.746 114.554 0.048 0.000 2.886 116 T HA 0.277 4.627 4.350 0.000 0.000 0.330 116 T C -2.398 172.318 174.700 0.026 0.000 1.488 116 T CA -1.259 60.891 62.100 0.082 0.000 1.054 116 T CB 1.800 70.785 68.868 0.195 0.000 1.348 116 T HN -0.275 nan 8.240 nan 0.000 0.489 117 P HA 0.123 nan 4.420 nan 0.000 0.221 117 P C 1.191 178.336 177.300 -0.259 0.000 1.150 117 P CA 0.791 63.757 63.100 -0.225 0.000 0.800 117 P CB -0.168 31.294 31.700 -0.397 0.000 0.787 118 F N 0.074 119.989 119.950 -0.059 0.000 2.664 118 F HA 0.012 4.539 4.527 0.000 0.000 0.297 118 F C 1.797 177.553 175.800 -0.072 0.000 1.164 118 F CA 0.019 57.973 58.000 -0.077 0.000 1.472 118 F CB -1.159 37.800 39.000 -0.068 0.000 1.108 118 F HN -0.098 nan 8.300 nan 0.000 0.596 122 S N 1.322 117.089 115.700 0.111 0.000 2.549 122 S HA 0.337 4.807 4.470 0.000 0.000 0.279 122 S C 0.727 175.416 174.600 0.148 0.000 1.321 122 S CA -0.074 58.198 58.200 0.120 0.000 1.054 122 S CB 0.665 63.906 63.200 0.067 0.000 0.899 122 S HN 0.320 nan 8.310 nan 0.000 0.497 123 R N 2.993 123.570 120.500 0.129 0.000 2.767 123 R HA 0.238 4.578 4.340 0.000 0.000 0.377 123 R C 0.014 176.340 176.300 0.044 0.000 1.151 123 R CA -0.289 55.857 56.100 0.076 0.000 1.046 123 R CB 0.470 30.785 30.300 0.025 0.000 1.404 123 R HN 0.446 nan 8.270 nan 0.000 0.580 124 S N 1.175 116.904 115.700 0.047 0.000 2.566 124 S HA 0.352 4.822 4.470 0.000 0.000 0.280 124 S C 0.244 174.860 174.600 0.028 0.000 1.343 124 S CA -0.130 58.091 58.200 0.036 0.000 1.036 124 S CB 0.936 64.158 63.200 0.037 0.000 0.866 124 S HN 0.501 nan 8.310 nan 0.000 0.526 125 A N 1.172 124.006 122.820 0.024 0.000 2.435 125 A HA 0.962 5.282 4.320 0.000 0.000 0.296 125 A C -0.729 176.869 177.584 0.023 0.000 1.147 125 A CA -0.412 51.637 52.037 0.021 0.000 0.775 125 A CB 1.567 20.575 19.000 0.013 0.000 1.340 125 A HN 1.243 nan 8.150 nan 0.000 0.427 126 A N -0.872 121.961 122.820 0.022 0.000 2.594 126 A HA 0.896 5.216 4.320 0.000 0.000 0.296 126 A C -0.251 177.343 177.584 0.016 0.000 1.061 126 A CA 0.187 52.236 52.037 0.021 0.000 0.689 126 A CB 1.047 20.061 19.000 0.024 0.000 1.280 126 A HN 2.641 nan 8.150 nan 0.000 0.406 127 G N -0.363 108.445 108.800 0.013 0.000 2.340 127 G HA2 0.543 4.503 3.960 0.000 0.000 0.299 127 G HA3 0.543 4.503 3.960 0.000 0.000 0.299 127 G C -1.740 173.163 174.900 0.006 0.000 1.291 127 G CA -0.468 44.637 45.100 0.008 0.000 0.841 127 G HN 0.874 nan 8.290 nan 0.000 0.500 128 I N 0.317 120.888 120.570 0.002 0.000 2.493 128 I HA 0.683 4.853 4.170 0.000 0.000 0.298 128 I C 0.159 176.279 176.117 0.005 0.000 0.998 128 I CA -0.834 60.466 61.300 0.000 0.000 1.137 128 I CB 2.163 40.158 38.000 -0.008 0.000 1.310 128 I HN 0.544 nan 8.210 nan 0.000 0.445 129 R N 4.437 124.943 120.500 0.011 0.000 2.510 129 R HA 0.584 4.924 4.340 0.000 0.000 0.294 129 R C 0.128 176.439 176.300 0.018 0.000 1.056 129 R CA 0.278 56.387 56.100 0.014 0.000 0.918 129 R CB 1.302 31.614 30.300 0.021 0.000 1.187 129 R HN 0.879 nan 8.270 nan 0.000 0.437 130 G N 2.384 111.192 108.800 0.014 0.000 2.543 130 G HA2 -0.364 3.596 3.960 0.000 0.000 0.286 130 G HA3 -0.364 3.596 3.960 0.000 0.000 0.286 130 G C 0.038 174.945 174.900 0.012 0.000 1.153 130 G CA 0.322 45.431 45.100 0.016 0.000 0.968 130 G HN 0.849 nan 8.290 nan 0.000 0.544 131 S N 0.145 115.854 115.700 0.016 0.000 2.651 131 S HA 0.554 5.024 4.470 0.000 0.000 0.246 131 S C 0.016 174.620 174.600 0.007 0.000 1.039 131 S CA 0.710 58.916 58.200 0.009 0.000 1.013 131 S CB 0.970 64.180 63.200 0.015 0.000 0.861 131 S HN 0.837 nan 8.310 nan 0.000 0.485 132 T N 2.956 117.518 114.554 0.014 0.000 2.770 132 T HA 0.479 4.829 4.350 0.000 0.000 0.283 132 T C -0.673 174.032 174.700 0.008 0.000 0.988 132 T CA -0.462 61.648 62.100 0.016 0.000 0.957 132 T CB 1.409 70.305 68.868 0.046 0.000 0.930 132 T HN 0.268 nan 8.240 nan 0.000 0.443 133 L N 5.714 126.930 121.223 -0.011 0.000 2.281 133 L HA 0.541 4.881 4.340 0.000 0.000 0.285 133 L C -0.875 176.001 176.870 0.010 0.000 1.074 133 L CA 0.007 54.839 54.840 -0.013 0.000 0.817 133 L CB -0.064 41.968 42.059 -0.044 0.000 1.168 133 L HN 0.587 nan 8.230 nan 0.000 0.434 134 I N 6.746 127.329 120.570 0.023 0.000 2.406 134 I HA 0.418 4.588 4.170 0.000 0.000 0.290 134 I C -0.603 175.533 176.117 0.031 0.000 0.999 134 I CA -0.508 60.816 61.300 0.040 0.000 1.124 134 I CB 1.579 39.606 38.000 0.045 0.000 1.289 134 I HN 0.502 nan 8.210 nan 0.000 0.441 135 I N 5.623 126.215 120.570 0.036 0.000 2.499 135 I HA 0.337 4.507 4.170 0.000 0.000 0.288 135 I C -0.408 175.731 176.117 0.038 0.000 1.048 135 I CA -0.704 60.615 61.300 0.031 0.000 1.062 135 I CB 1.826 39.841 38.000 0.025 0.000 1.238 135 I HN 0.520 nan 8.210 nan 0.000 0.426 139 G N 1.033 109.848 108.800 0.026 0.000 2.499 139 G HA2 -0.171 3.789 3.960 0.000 0.000 0.221 139 G HA3 -0.171 3.789 3.960 0.000 0.000 0.221 139 G C 0.388 175.297 174.900 0.015 0.000 1.109 139 G CA 0.224 45.336 45.100 0.021 0.000 0.749 139 G HN 0.670 nan 8.290 nan 0.000 0.568 140 N N 1.157 119.863 118.700 0.011 0.000 2.412 140 N HA 0.061 4.801 4.740 0.000 0.000 0.254 140 N C -1.759 173.757 175.510 0.009 0.000 1.232 140 N CA -0.860 52.193 53.050 0.005 0.000 0.880 140 N CB 0.997 39.484 38.487 0.001 0.000 1.076 140 N HN -0.002 nan 8.380 nan 0.000 0.458 141 P HA -0.073 nan 4.420 nan 0.000 0.218 141 P C 0.647 177.952 177.300 0.009 0.000 1.148 141 P CA 1.186 64.290 63.100 0.008 0.000 0.822 141 P CB 0.346 32.049 31.700 0.005 0.000 0.784 142 N N -0.750 117.954 118.700 0.007 0.000 2.416 142 N HA 0.022 4.762 4.740 0.000 0.000 0.177 142 N C 1.672 177.189 175.510 0.012 0.000 1.036 142 N CA 0.877 53.932 53.050 0.008 0.000 0.901 142 N CB -0.520 37.970 38.487 0.005 0.000 0.976 142 N HN 0.041 nan 8.380 nan 0.000 0.444 143 A N 1.405 124.232 122.820 0.013 0.000 1.869 143 A HA -0.171 4.149 4.320 0.000 0.000 0.218 143 A C 2.387 179.982 177.584 0.019 0.000 1.203 143 A CA 2.001 54.048 52.037 0.017 0.000 0.638 143 A CB -0.997 18.014 19.000 0.018 0.000 0.831 143 A HN 0.105 nan 8.150 nan 0.000 0.450 144 V N -0.338 119.587 119.914 0.019 0.000 2.490 144 V HA -0.214 3.906 4.120 0.000 0.000 0.250 144 V C 2.905 179.010 176.094 0.018 0.000 1.061 144 V CA 1.900 64.213 62.300 0.020 0.000 1.064 144 V CB -1.565 30.270 31.823 0.020 0.000 0.670 144 V HN 0.643 nan 8.190 nan 0.000 0.461 145 A N 0.281 123.111 122.820 0.016 0.000 1.898 145 A HA -0.198 4.122 4.320 0.000 0.000 0.216 145 A C 2.216 179.810 177.584 0.016 0.000 1.181 145 A CA 1.741 53.787 52.037 0.015 0.000 0.620 145 A CB -0.409 18.599 19.000 0.013 0.000 0.819 145 A HN 0.605 nan 8.150 nan 0.000 0.442 146 E N -0.679 119.532 120.200 0.017 0.000 2.072 146 E HA -0.076 4.274 4.350 0.000 0.000 0.191 146 E C 0.962 177.575 176.600 0.021 0.000 0.985 146 E CA 0.580 56.990 56.400 0.018 0.000 0.801 146 E CB -0.378 29.333 29.700 0.018 0.000 0.750 146 E HN 0.591 nan 8.360 nan 0.000 0.452 150 A N 1.280 124.116 122.820 0.027 0.000 1.929 150 A HA 0.082 4.402 4.320 0.000 0.000 0.216 150 A C 1.938 179.543 177.584 0.035 0.000 1.176 150 A CA 0.917 52.974 52.037 0.034 0.000 0.628 150 A CB -0.288 18.734 19.000 0.038 0.000 0.816 150 A HN 0.275 nan 8.150 nan 0.000 0.444 151 L N -1.421 119.821 121.223 0.031 0.000 2.202 151 L HA 0.020 4.360 4.340 0.000 0.000 0.205 151 L C 2.257 179.141 176.870 0.024 0.000 1.083 151 L CA 0.185 55.041 54.840 0.028 0.000 0.790 151 L CB -0.344 41.728 42.059 0.023 0.000 0.942 151 L HN 0.293 nan 8.230 nan 0.000 0.452 152 L N 1.118 122.355 121.223 0.022 0.000 2.197 152 L HA -0.163 4.177 4.340 0.000 0.000 0.215 152 L C -0.438 176.448 176.870 0.026 0.000 1.095 152 L CA 2.045 56.898 54.840 0.023 0.000 0.764 152 L CB -1.479 40.594 42.059 0.022 0.000 0.897 152 L HN 0.143 nan 8.230 nan 0.000 0.436 153 P HA -0.053 nan 4.420 nan 0.000 0.225 153 P C 0.681 178.001 177.300 0.033 0.000 1.148 153 P CA 1.482 64.598 63.100 0.026 0.000 0.779 153 P CB 0.092 31.805 31.700 0.023 0.000 0.780 154 A N -2.307 120.535 122.820 0.037 0.000 2.530 154 A HA 0.168 4.488 4.320 0.000 0.000 0.214 154 A C 1.468 179.080 177.584 0.046 0.000 1.352 154 A CA -0.092 51.977 52.037 0.054 0.000 1.035 154 A CB -0.815 18.213 19.000 0.048 0.000 1.296 154 A HN 0.041 nan 8.150 nan 0.000 0.563 155 L N 0.831 122.066 121.223 0.019 0.000 2.265 155 L HA -0.059 4.281 4.340 0.000 0.000 0.215 155 L C 2.084 178.933 176.870 -0.036 0.000 1.117 155 L CA 2.355 57.185 54.840 -0.016 0.000 0.782 155 L CB -0.480 41.568 42.059 -0.018 0.000 0.914 155 L HN 0.512 nan 8.230 nan 0.000 0.441 156 K N -1.486 118.925 120.400 0.020 0.000 1.973 156 K HA -0.284 4.036 4.320 0.000 0.000 0.212 156 K C 2.314 178.962 176.600 0.079 0.000 1.047 156 K CA 1.698 58.016 56.287 0.051 0.000 0.937 156 K CB -0.363 32.194 32.500 0.096 0.000 0.721 156 K HN 0.364 nan 8.250 nan 0.000 0.440 157 H N 0.210 119.279 119.070 -0.002 0.000 2.387 157 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 157 H C 1.615 176.928 175.328 -0.024 0.000 1.099 157 H CA 1.805 57.854 56.048 0.001 0.000 1.315 157 H CB -0.412 29.352 29.762 0.003 0.000 1.380 157 H HN 0.411 nan 8.280 nan 0.000 0.513 158 A N 0.317 123.097 122.820 -0.067 0.000 1.883 158 A HA -0.138 4.182 4.320 0.000 0.000 0.217 158 A C 2.598 180.076 177.584 -0.177 0.000 1.186 158 A CA 1.744 53.697 52.037 -0.140 0.000 0.624 158 A CB -0.913 18.033 19.000 -0.089 0.000 0.822 158 A HN 0.464 nan 8.150 nan 0.000 0.444 159 L N -1.015 120.069 121.223 -0.231 0.000 2.156 159 L HA -0.105 4.235 4.340 0.000 0.000 0.208 159 L C 2.556 179.300 176.870 -0.212 0.000 1.095 159 L CA 1.498 56.111 54.840 -0.377 0.000 0.770 159 L CB -0.339 41.168 42.059 -0.920 0.000 0.914 159 L HN 0.426 nan 8.230 nan 0.000 0.439 160 K N 0.254 120.615 120.400 -0.065 0.000 2.025 160 K HA -0.205 4.115 4.320 0.000 0.000 0.207 160 K C 2.126 178.719 176.600 -0.011 0.000 1.049 160 K CA 1.421 57.758 56.287 0.082 0.000 0.933 160 K CB -0.005 32.586 32.500 0.152 0.000 0.714 160 K HN 0.325 nan 8.250 nan 0.000 0.438 161 Q N 0.351 120.070 119.800 -0.135 0.000 2.181 161 Q HA -0.104 4.236 4.340 0.000 0.000 0.205 161 Q C 0.918 176.870 176.000 -0.080 0.000 0.980 161 Q CA 0.872 56.585 55.803 -0.150 0.000 0.862 161 Q CB -0.099 28.477 28.738 -0.270 0.000 0.905 161 Q HN 0.369 nan 8.270 nan 0.000 0.429 162 I N 0.000 120.526 120.570 -0.074 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 162 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494