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 1yr0_1_C DATA FIRST_RESID 4 DATA SEQUENCE SVELRDATVD DLSGIXEIYN DAVVNTTAIW NEVVVDLENR KDWFAARTSR DATA SEQUENCE GFPVIVAILD GKVAGYASYG DWRAFDGYRH TREHSVYVHK DARGHGIGKR DATA SEQUENCE LXQALIDHAG GNDVHVLIAA IEAENTASIR LHESLGFRVV GRFSEVGTKF DATA SEQUENCE GRWLDLTCXE LKL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.576 174.600 -0.041 0.000 1.055 4 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 4 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 5 V N 3.272 123.166 119.914 -0.034 0.000 2.530 5 V HA 0.518 4.637 4.120 -0.000 0.000 0.282 5 V C 0.041 176.140 176.094 0.009 0.000 1.048 5 V CA 0.007 62.299 62.300 -0.013 0.000 0.997 5 V CB 1.076 32.900 31.823 0.002 0.000 0.987 5 V HN 0.872 nan 8.190 nan 0.000 0.477 6 E N 3.858 124.068 120.200 0.018 0.000 2.210 6 E HA 0.542 4.892 4.350 -0.000 0.000 0.266 6 E C -1.345 175.281 176.600 0.043 0.000 0.883 6 E CA -0.808 55.608 56.400 0.027 0.000 0.761 6 E CB 2.612 32.325 29.700 0.021 0.000 1.156 6 E HN 0.344 nan 8.360 nan 0.000 0.412 7 L N 3.097 124.350 121.223 0.051 0.000 2.325 7 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 7 L C 0.177 177.086 176.870 0.065 0.000 1.023 7 L CA -0.249 54.631 54.840 0.066 0.000 0.811 7 L CB 1.083 43.185 42.059 0.072 0.000 1.249 7 L HN 0.542 nan 8.230 nan 0.000 0.431 8 R N -0.015 120.530 120.500 0.075 0.000 2.728 8 R HA 0.495 4.835 4.340 -0.000 0.000 0.274 8 R C -1.597 174.755 176.300 0.086 0.000 1.030 8 R CA -1.013 55.130 56.100 0.072 0.000 0.876 8 R CB 0.802 31.136 30.300 0.057 0.000 1.259 8 R HN 0.289 nan 8.270 nan 0.000 0.468 9 D N 0.794 121.246 120.400 0.086 0.000 2.443 9 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 9 D C -0.019 176.343 176.300 0.104 0.000 1.136 9 D CA 0.527 54.588 54.000 0.103 0.000 0.879 9 D CB 1.265 42.126 40.800 0.102 0.000 1.195 9 D HN 0.623 nan 8.370 nan 0.000 0.443 10 A N 2.001 124.902 122.820 0.135 0.000 2.371 10 A HA 0.487 4.806 4.320 -0.000 0.000 0.257 10 A C 0.662 178.248 177.584 0.003 0.000 1.089 10 A CA -0.343 51.730 52.037 0.060 0.000 0.794 10 A CB 0.419 19.458 19.000 0.065 0.000 1.029 10 A HN 0.581 nan 8.150 nan 0.000 0.488 11 T N -1.771 112.686 114.554 -0.162 0.000 2.927 11 T HA 0.447 4.797 4.350 -0.000 0.000 0.286 11 T C 1.093 175.482 174.700 -0.518 0.000 1.040 11 T CA 0.015 61.988 62.100 -0.211 0.000 1.010 11 T CB 0.739 69.567 68.868 -0.067 0.000 1.177 11 T HN 1.517 nan 8.240 nan 0.000 0.546 12 V N -1.175 118.482 119.914 -0.428 0.000 2.688 12 V HA -0.062 4.057 4.120 -0.000 0.000 0.256 12 V C 1.614 177.564 176.094 -0.240 0.000 1.084 12 V CA 1.797 63.864 62.300 -0.388 0.000 1.103 12 V CB -1.071 30.672 31.823 -0.134 0.000 0.688 12 V HN 0.799 nan 8.190 nan 0.000 0.480 13 D N 0.700 120.997 120.400 -0.171 0.000 2.317 13 D HA -0.059 4.580 4.640 -0.000 0.000 0.211 13 D C 1.568 177.802 176.300 -0.111 0.000 0.966 13 D CA 1.239 55.173 54.000 -0.109 0.000 0.876 13 D CB -0.129 40.630 40.800 -0.069 0.000 0.927 13 D HN 0.590 nan 8.370 nan 0.000 0.519 14 D N 0.019 120.327 120.400 -0.153 0.000 2.350 14 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 14 D C 2.252 178.468 176.300 -0.141 0.000 1.031 14 D CA -0.066 53.863 54.000 -0.118 0.000 0.861 14 D CB 0.459 41.198 40.800 -0.102 0.000 0.926 14 D HN 0.254 nan 8.370 nan 0.000 0.520 15 L N 1.291 122.405 121.223 -0.182 0.000 2.042 15 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 15 L C 2.642 179.438 176.870 -0.124 0.000 1.076 15 L CA 1.452 56.197 54.840 -0.158 0.000 0.749 15 L CB -0.652 41.320 42.059 -0.145 0.000 0.893 15 L HN 0.086 nan 8.230 nan 0.000 0.432 16 S N -0.224 115.422 115.700 -0.090 0.000 2.423 16 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 16 S C 2.010 176.579 174.600 -0.052 0.000 1.014 16 S CA 0.866 59.028 58.200 -0.064 0.000 0.965 16 S CB -0.597 62.578 63.200 -0.041 0.000 0.785 16 S HN 0.424 nan 8.310 nan 0.000 0.495 17 G N 1.651 110.422 108.800 -0.049 0.000 2.394 17 G HA2 0.166 4.126 3.960 -0.000 0.000 0.215 17 G HA3 0.166 4.126 3.960 -0.000 0.000 0.215 17 G C 0.810 175.689 174.900 -0.035 0.000 1.165 17 G CA 0.323 45.419 45.100 -0.006 0.000 0.784 17 G HN 0.521 nan 8.290 nan 0.000 0.535 21 I N 1.004 121.553 120.570 -0.035 0.000 2.202 21 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 21 I C 2.506 178.599 176.117 -0.040 0.000 1.091 21 I CA 1.714 62.990 61.300 -0.041 0.000 1.368 21 I CB -0.273 37.807 38.000 0.132 0.000 1.058 21 I HN 0.136 nan 8.210 nan 0.000 0.410 22 Y N 2.253 122.445 120.300 -0.180 0.000 2.128 22 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 22 Y C 2.440 178.238 175.900 -0.170 0.000 1.154 22 Y CA 1.860 59.786 58.100 -0.289 0.000 1.149 22 Y CB -0.280 37.952 38.460 -0.381 0.000 0.976 22 Y HN 0.183 nan 8.280 nan 0.000 0.505 23 N N 0.441 119.145 118.700 0.008 0.000 2.166 23 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 23 N C 1.510 176.973 175.510 -0.078 0.000 1.019 23 N CA 1.632 54.666 53.050 -0.027 0.000 0.856 23 N CB -0.661 37.839 38.487 0.022 0.000 0.993 23 N HN 0.579 nan 8.380 nan 0.000 0.426 24 D N 0.417 120.769 120.400 -0.080 0.000 2.097 24 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 24 D C 1.777 178.044 176.300 -0.055 0.000 0.989 24 D CA 1.429 55.389 54.000 -0.068 0.000 0.827 24 D CB -0.080 40.658 40.800 -0.102 0.000 0.966 24 D HN 0.212 nan 8.370 nan 0.000 0.456 25 A N -0.179 122.592 122.820 -0.083 0.000 1.933 25 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 25 A C 2.476 180.028 177.584 -0.054 0.000 1.175 25 A CA 1.428 53.444 52.037 -0.036 0.000 0.628 25 A CB -0.769 18.235 19.000 0.007 0.000 0.814 25 A HN 0.240 nan 8.150 nan 0.000 0.444 26 V N -0.470 119.339 119.914 -0.175 0.000 2.343 26 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 26 V C 2.519 178.601 176.094 -0.020 0.000 1.051 26 V CA 2.066 64.278 62.300 -0.146 0.000 1.036 26 V CB -0.510 31.191 31.823 -0.203 0.000 0.654 26 V HN 0.395 nan 8.190 nan 0.000 0.451 27 V N -0.290 119.633 119.914 0.014 0.000 2.446 27 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 27 V C 1.888 178.097 176.094 0.191 0.000 1.039 27 V CA 2.164 64.515 62.300 0.083 0.000 1.045 27 V CB -0.599 31.247 31.823 0.039 0.000 0.681 27 V HN 0.628 nan 8.190 nan 0.000 0.459 28 N N -0.618 118.162 118.700 0.134 0.000 2.250 28 N HA 0.013 4.753 4.740 -0.000 0.000 0.190 28 N C 0.730 176.318 175.510 0.129 0.000 1.116 28 N CA 0.613 53.714 53.050 0.085 0.000 0.881 28 N CB 0.647 39.133 38.487 -0.002 0.000 1.006 28 N HN 0.624 nan 8.380 nan 0.000 0.491 29 T N -2.645 112.054 114.554 0.242 0.000 2.883 29 T HA 0.241 4.590 4.350 -0.000 0.000 0.284 29 T C 0.813 175.728 174.700 0.357 0.000 1.041 29 T CA -0.436 61.810 62.100 0.244 0.000 1.007 29 T CB 1.441 70.388 68.868 0.131 0.000 1.220 29 T HN -0.016 nan 8.240 nan 0.000 0.552 30 T N -2.176 112.559 114.554 0.301 0.000 3.176 30 T HA 0.490 4.840 4.350 -0.000 0.000 0.263 30 T C 1.795 176.710 174.700 0.358 0.000 1.021 30 T CA 0.145 62.438 62.100 0.321 0.000 0.905 30 T CB -0.335 68.723 68.868 0.317 0.000 1.057 30 T HN 0.809 nan 8.240 nan 0.000 0.558 31 A N 1.442 124.385 122.820 0.205 0.000 2.014 31 A HA 0.408 4.727 4.320 -0.000 0.000 0.218 31 A C 0.880 178.521 177.584 0.095 0.000 1.163 31 A CA 0.457 52.553 52.037 0.100 0.000 0.652 31 A CB -0.313 18.723 19.000 0.061 0.000 0.808 31 A HN 0.669 nan 8.150 nan 0.000 0.449 32 I N -1.443 119.226 120.570 0.166 0.000 2.466 32 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 32 I C -1.179 175.123 176.117 0.307 0.000 1.026 32 I CA -0.631 60.745 61.300 0.128 0.000 1.078 32 I CB 1.721 39.683 38.000 -0.063 0.000 1.249 32 I HN 0.225 nan 8.210 nan 0.000 0.429 33 W N 7.112 128.379 121.300 -0.055 0.000 1.611 33 W HA 0.279 4.938 4.660 -0.000 0.000 0.395 33 W C 0.145 176.618 176.519 -0.077 0.000 0.698 33 W CA -0.751 56.548 57.345 -0.075 0.000 1.845 33 W CB -0.921 28.512 29.460 -0.046 0.000 1.818 33 W HN 0.624 nan 8.180 nan 0.000 0.270 34 N N -1.660 117.081 118.700 0.068 0.000 3.356 34 N HA 0.149 4.889 4.740 -0.000 0.000 0.246 34 N C -0.378 175.099 175.510 -0.054 0.000 1.480 34 N CA -0.735 52.318 53.050 0.005 0.000 0.877 34 N CB 1.099 39.615 38.487 0.049 0.000 1.431 34 N HN 0.008 nan 8.380 nan 0.000 0.500 35 E N -0.532 119.640 120.200 -0.047 0.000 2.714 35 E HA 0.192 4.542 4.350 -0.000 0.000 0.219 35 E C -0.418 176.173 176.600 -0.015 0.000 0.979 35 E CA -0.309 56.059 56.400 -0.053 0.000 1.092 35 E CB 1.106 30.762 29.700 -0.074 0.000 1.049 35 E HN 0.469 nan 8.360 nan 0.000 0.487 36 V N 0.469 120.390 119.914 0.012 0.000 2.408 36 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 36 V C 0.642 176.777 176.094 0.068 0.000 1.047 36 V CA -1.050 61.269 62.300 0.033 0.000 0.937 36 V CB 0.364 32.209 31.823 0.038 0.000 0.999 36 V HN -0.007 nan 8.190 nan 0.000 0.472 37 V N 4.034 123.978 119.914 0.049 0.000 3.003 37 V HA 0.792 4.912 4.120 -0.000 0.000 0.305 37 V C 0.462 176.592 176.094 0.059 0.000 1.078 37 V CA -0.001 62.340 62.300 0.069 0.000 1.083 37 V CB 1.184 33.027 31.823 0.033 0.000 1.039 37 V HN 1.381 nan 8.190 nan 0.000 0.481 38 V N 0.489 120.435 119.914 0.053 0.000 2.715 38 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 38 V C -0.567 175.496 176.094 -0.051 0.000 1.054 38 V CA -0.536 61.739 62.300 -0.041 0.000 0.928 38 V CB 1.496 33.201 31.823 -0.197 0.000 1.007 38 V HN 1.142 nan 8.190 nan 0.000 0.437 39 D N 2.419 122.787 120.400 -0.053 0.000 2.494 39 D HA 0.359 4.999 4.640 -0.000 0.000 0.259 39 D C 0.894 177.163 176.300 -0.052 0.000 1.109 39 D CA -0.813 53.161 54.000 -0.042 0.000 1.040 39 D CB 1.127 41.913 40.800 -0.023 0.000 1.175 39 D HN 0.479 nan 8.370 nan 0.000 0.584 40 L N -0.264 120.937 121.223 -0.038 0.000 2.043 40 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 40 L C 1.993 178.855 176.870 -0.013 0.000 1.075 40 L CA 2.055 56.875 54.840 -0.033 0.000 0.752 40 L CB -0.885 41.159 42.059 -0.025 0.000 0.891 40 L HN 0.561 nan 8.230 nan 0.000 0.432 41 E N -0.221 119.975 120.200 -0.006 0.000 2.077 41 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 41 E C 2.110 178.723 176.600 0.023 0.000 0.989 41 E CA 1.313 57.719 56.400 0.011 0.000 0.800 41 E CB -0.499 29.204 29.700 0.007 0.000 0.746 41 E HN 0.577 nan 8.360 nan 0.000 0.452 42 N N 0.317 119.016 118.700 -0.002 0.000 2.104 42 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 42 N C 1.617 177.148 175.510 0.035 0.000 1.024 42 N CA 1.123 54.169 53.050 -0.007 0.000 0.853 42 N CB 0.017 38.463 38.487 -0.069 0.000 1.008 42 N HN 0.043 nan 8.380 nan 0.000 0.424 43 R N 1.080 121.584 120.500 0.005 0.000 2.115 43 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 43 R C 2.166 178.635 176.300 0.282 0.000 1.100 43 R CA 0.547 56.720 56.100 0.121 0.000 0.980 43 R CB -0.371 29.913 30.300 -0.027 0.000 0.875 43 R HN 0.389 nan 8.270 nan 0.000 0.445 44 K N 0.589 121.078 120.400 0.147 0.000 2.063 44 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 44 K C 1.470 178.178 176.600 0.180 0.000 1.048 44 K CA 1.613 57.988 56.287 0.147 0.000 0.928 44 K CB -0.016 32.530 32.500 0.076 0.000 0.713 44 K HN 0.110 nan 8.250 nan 0.000 0.442 45 D N -0.327 120.161 120.400 0.147 0.000 2.162 45 D HA -0.140 4.500 4.640 -0.000 0.000 0.203 45 D C 1.497 177.880 176.300 0.139 0.000 0.967 45 D CA 0.586 54.652 54.000 0.111 0.000 0.840 45 D CB -0.336 40.513 40.800 0.082 0.000 0.972 45 D HN 0.285 nan 8.370 nan 0.000 0.482 46 W N 1.474 122.786 121.300 0.019 0.000 2.317 46 W HA -0.290 4.370 4.660 -0.000 0.000 0.318 46 W C 2.062 178.621 176.519 0.067 0.000 1.227 46 W CA 1.355 58.712 57.345 0.020 0.000 1.269 46 W CB -0.918 28.525 29.460 -0.027 0.000 1.155 46 W HN -0.056 nan 8.180 nan 0.000 0.484 47 F N 1.628 121.415 119.950 -0.272 0.000 2.069 47 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 47 F C 2.371 177.959 175.800 -0.352 0.000 1.113 47 F CA 3.055 60.726 58.000 -0.547 0.000 1.214 47 F CB -1.249 37.626 39.000 -0.208 0.000 0.978 47 F HN 0.001 nan 8.300 nan 0.000 0.474 48 A N 0.543 123.233 122.820 -0.217 0.000 1.892 48 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 48 A C 2.473 179.873 177.584 -0.307 0.000 1.188 48 A CA 2.449 54.328 52.037 -0.263 0.000 0.631 48 A CB -1.705 17.253 19.000 -0.070 0.000 0.822 48 A HN 0.577 nan 8.150 nan 0.000 0.447 49 A N -0.277 122.408 122.820 -0.226 0.000 1.851 49 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 49 A C 2.245 179.670 177.584 -0.265 0.000 1.195 49 A CA 1.723 53.647 52.037 -0.189 0.000 0.622 49 A CB -0.603 18.345 19.000 -0.086 0.000 0.831 49 A HN 0.565 nan 8.150 nan 0.000 0.444 50 R N -1.007 119.285 120.500 -0.347 0.000 2.103 50 R HA -0.126 4.213 4.340 -0.000 0.000 0.242 50 R C 2.281 178.359 176.300 -0.370 0.000 1.142 50 R CA 1.913 57.843 56.100 -0.285 0.000 0.960 50 R CB -1.011 29.029 30.300 -0.434 0.000 0.858 50 R HN 0.568 nan 8.270 nan 0.000 0.439 51 T N 0.533 114.772 114.554 -0.524 0.000 2.788 51 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 51 T C 1.990 176.490 174.700 -0.334 0.000 1.044 51 T CA 1.642 63.457 62.100 -0.475 0.000 1.139 51 T CB -0.127 68.354 68.868 -0.645 0.000 0.867 51 T HN 0.228 nan 8.240 nan 0.000 0.454 52 S N 0.756 116.267 115.700 -0.314 0.000 2.402 52 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 52 S C 2.000 176.426 174.600 -0.289 0.000 1.021 52 S CA 0.619 58.672 58.200 -0.245 0.000 0.974 52 S CB -0.084 62.998 63.200 -0.197 0.000 0.800 52 S HN 0.280 nan 8.310 nan 0.000 0.484 53 R N 0.464 120.707 120.500 -0.429 0.000 2.313 53 R HA 0.140 4.480 4.340 -0.000 0.000 0.199 53 R C 1.541 177.406 176.300 -0.726 0.000 0.958 53 R CA 0.629 56.312 56.100 -0.696 0.000 1.047 53 R CB -0.730 28.852 30.300 -1.196 0.000 0.955 53 R HN 0.518 nan 8.270 nan 0.000 0.481 54 G N 0.805 109.355 108.800 -0.418 0.000 2.143 54 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 54 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 54 G C -0.129 174.754 174.900 -0.028 0.000 0.981 54 G CA -0.155 44.836 45.100 -0.181 0.000 0.665 54 G HN 0.162 nan 8.290 nan 0.000 0.528 55 F N 2.120 121.980 119.950 -0.150 0.000 2.399 55 F HA 0.485 5.012 4.527 -0.000 0.000 0.342 55 F C -0.950 174.559 175.800 -0.484 0.000 1.106 55 F CA -3.038 54.753 58.000 -0.348 0.000 1.196 55 F CB 0.753 39.564 39.000 -0.314 0.000 1.163 55 F HN -0.067 nan 8.300 nan 0.000 0.547 56 P HA 0.291 nan 4.420 nan 0.000 0.281 56 P C -1.052 176.081 177.300 -0.278 0.000 1.249 56 P CA -0.278 62.499 63.100 -0.538 0.000 0.810 56 P CB 2.063 33.167 31.700 -0.992 0.000 1.008 57 V N 4.332 124.187 119.914 -0.097 0.000 2.443 57 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 57 V C 0.287 176.481 176.094 0.166 0.000 1.002 57 V CA -0.319 62.037 62.300 0.094 0.000 0.840 57 V CB 0.736 32.639 31.823 0.134 0.000 1.042 57 V HN 0.426 nan 8.190 nan 0.000 0.446 58 I N 4.725 125.400 120.570 0.176 0.000 2.437 58 I HA 0.657 4.827 4.170 -0.000 0.000 0.298 58 I C -0.068 176.191 176.117 0.236 0.000 0.984 58 I CA -0.940 60.461 61.300 0.169 0.000 1.214 58 I CB 2.033 40.109 38.000 0.125 0.000 1.365 58 I HN 0.442 nan 8.210 nan 0.000 0.469 59 V N 2.235 122.263 119.914 0.189 0.000 2.769 59 V HA 0.890 5.010 4.120 -0.000 0.000 0.312 59 V C -0.180 176.002 176.094 0.147 0.000 1.061 59 V CA -0.793 61.627 62.300 0.202 0.000 0.931 59 V CB 1.626 33.541 31.823 0.153 0.000 1.010 59 V HN 0.792 nan 8.190 nan 0.000 0.433 60 A N 4.944 127.855 122.820 0.151 0.000 2.271 60 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 60 A C -0.468 177.169 177.584 0.089 0.000 1.245 60 A CA -0.567 51.535 52.037 0.110 0.000 0.857 60 A CB 0.315 19.383 19.000 0.114 0.000 1.175 60 A HN 0.721 nan 8.150 nan 0.000 0.512 61 I N 3.261 123.866 120.570 0.059 0.000 2.336 61 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 61 I C -0.257 175.867 176.117 0.012 0.000 0.991 61 I CA -0.310 61.011 61.300 0.036 0.000 1.227 61 I CB 0.974 38.990 38.000 0.027 0.000 1.366 61 I HN 0.583 nan 8.210 nan 0.000 0.466 62 L N 5.904 127.126 121.223 -0.003 0.000 2.404 62 L HA 0.338 4.677 4.340 -0.000 0.000 0.272 62 L C -0.591 176.254 176.870 -0.042 0.000 0.980 62 L CA -0.227 54.591 54.840 -0.036 0.000 0.836 62 L CB 1.088 43.115 42.059 -0.054 0.000 1.238 62 L HN 0.640 nan 8.230 nan 0.000 0.408 63 D N 3.911 124.286 120.400 -0.042 0.000 2.723 63 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 63 D C 1.030 177.314 176.300 -0.026 0.000 1.138 63 D CA 1.642 55.620 54.000 -0.037 0.000 0.676 63 D CB -0.532 40.241 40.800 -0.045 0.000 1.069 63 D HN 1.123 nan 8.370 nan 0.000 0.430 64 G N -0.629 108.161 108.800 -0.018 0.000 2.168 64 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 64 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 64 G C 0.320 175.213 174.900 -0.011 0.000 0.997 64 G CA 0.931 46.024 45.100 -0.012 0.000 0.708 64 G HN 0.534 nan 8.290 nan 0.000 0.520 65 K N -1.124 119.267 120.400 -0.013 0.000 2.444 65 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 65 K C -0.231 176.375 176.600 0.010 0.000 0.993 65 K CA -1.058 55.223 56.287 -0.010 0.000 0.847 65 K CB 2.603 35.082 32.500 -0.035 0.000 1.340 65 K HN -0.009 nan 8.250 nan 0.000 0.446 66 V N 2.244 122.180 119.914 0.037 0.000 2.405 66 V HA 0.080 4.200 4.120 -0.000 0.000 0.264 66 V C 0.692 176.859 176.094 0.122 0.000 1.048 66 V CA 0.265 62.618 62.300 0.087 0.000 0.966 66 V CB 0.515 32.400 31.823 0.102 0.000 1.015 66 V HN 0.959 nan 8.190 nan 0.000 0.477 67 A N 4.112 127.002 122.820 0.117 0.000 2.308 67 A HA 0.692 5.012 4.320 -0.000 0.000 0.217 67 A C 0.967 178.687 177.584 0.227 0.000 1.216 67 A CA 0.562 52.683 52.037 0.140 0.000 0.864 67 A CB -0.018 19.033 19.000 0.085 0.000 0.902 67 A HN 1.226 nan 8.150 nan 0.000 0.499 68 G N -1.419 107.531 108.800 0.250 0.000 2.340 68 G HA2 0.477 4.437 3.960 -0.000 0.000 0.300 68 G HA3 0.477 4.437 3.960 -0.000 0.000 0.300 68 G C -1.151 173.962 174.900 0.354 0.000 1.488 68 G CA -0.109 45.163 45.100 0.286 0.000 0.878 68 G HN 1.174 nan 8.290 nan 0.000 0.618 69 Y N -1.493 118.933 120.300 0.211 0.000 2.638 69 Y HA 0.915 5.465 4.550 -0.000 0.000 0.335 69 Y C -0.359 175.710 175.900 0.281 0.000 1.155 69 Y CA -0.907 57.327 58.100 0.224 0.000 1.046 69 Y CB 1.388 39.985 38.460 0.228 0.000 1.303 69 Y HN 1.738 nan 8.280 nan 0.000 0.460 70 A N 1.421 124.372 122.820 0.219 0.000 2.587 70 A HA 0.898 5.218 4.320 -0.000 0.000 0.293 70 A C -1.015 176.729 177.584 0.267 0.000 1.087 70 A CA -0.065 52.051 52.037 0.130 0.000 0.692 70 A CB 1.677 20.743 19.000 0.111 0.000 1.291 70 A HN 1.411 nan 8.150 nan 0.000 0.407 71 S N -1.258 114.588 115.700 0.244 0.000 2.656 71 S HA 0.760 5.230 4.470 -0.000 0.000 0.265 71 S C -1.985 172.748 174.600 0.222 0.000 1.132 71 S CA -0.022 58.290 58.200 0.187 0.000 0.819 71 S CB 0.952 64.356 63.200 0.340 0.000 1.119 71 S HN 1.962 nan 8.310 nan 0.000 0.476 72 Y N -1.105 119.229 120.300 0.057 0.000 2.609 72 Y HA 0.850 5.399 4.550 -0.000 0.000 0.336 72 Y C -0.142 175.529 175.900 -0.381 0.000 1.129 72 Y CA -0.389 57.679 58.100 -0.054 0.000 1.040 72 Y CB 0.779 39.230 38.460 -0.015 0.000 1.310 72 Y HN 0.978 nan 8.280 nan 0.000 0.460 73 G N 0.138 108.856 108.800 -0.136 0.000 2.846 73 G HA2 0.330 4.289 3.960 -0.000 0.000 0.299 73 G HA3 0.330 4.289 3.960 -0.000 0.000 0.299 73 G C -1.707 173.051 174.900 -0.238 0.000 1.242 73 G CA -1.024 43.705 45.100 -0.619 0.000 0.800 73 G HN 0.607 nan 8.290 nan 0.000 0.538 74 D N -0.625 119.765 120.400 -0.015 0.000 2.423 74 D HA 0.096 4.736 4.640 -0.000 0.000 0.238 74 D C 0.111 176.514 176.300 0.172 0.000 1.142 74 D CA -0.105 53.977 54.000 0.137 0.000 0.884 74 D CB 1.874 42.772 40.800 0.163 0.000 1.199 74 D HN 0.377 nan 8.370 nan 0.000 0.438 75 W N 2.782 124.072 121.300 -0.016 0.000 2.574 75 W HA 0.093 4.753 4.660 -0.000 0.000 0.282 75 W C 0.151 176.585 176.519 -0.141 0.000 1.197 75 W CA 0.476 57.787 57.345 -0.057 0.000 1.376 75 W CB 0.448 29.898 29.460 -0.017 0.000 1.091 75 W HN 0.172 nan 8.180 nan 0.000 0.569 76 R N -0.829 119.492 120.500 -0.298 0.000 2.771 76 R HA 0.487 4.827 4.340 -0.000 0.000 0.274 76 R C 0.716 176.858 176.300 -0.263 0.000 0.987 76 R CA 0.026 55.795 56.100 -0.552 0.000 0.908 76 R CB 1.385 30.944 30.300 -1.236 0.000 1.213 76 R HN -0.140 nan 8.270 nan 0.000 0.468 77 A N 2.010 124.655 122.820 -0.292 0.000 2.172 77 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 77 A C 0.191 177.629 177.584 -0.243 0.000 1.154 77 A CA 0.799 52.677 52.037 -0.265 0.000 0.701 77 A CB -0.289 18.491 19.000 -0.367 0.000 0.789 77 A HN 0.478 nan 8.150 nan 0.000 0.465 78 F N 1.083 121.064 119.950 0.052 0.000 2.456 78 F HA 0.074 4.601 4.527 -0.000 0.000 0.358 78 F C 1.726 177.657 175.800 0.219 0.000 1.095 78 F CA 0.012 58.116 58.000 0.173 0.000 1.216 78 F CB 0.643 39.818 39.000 0.292 0.000 1.125 78 F HN 0.401 nan 8.300 nan 0.000 0.549 79 D N 2.167 122.746 120.400 0.299 0.000 2.354 79 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 79 D C 1.888 178.284 176.300 0.160 0.000 0.970 79 D CA 1.093 55.202 54.000 0.183 0.000 0.905 79 D CB -0.236 40.632 40.800 0.115 0.000 0.903 79 D HN 0.754 nan 8.370 nan 0.000 0.508 80 G N -0.428 108.492 108.800 0.199 0.000 2.471 80 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 80 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 80 G C 0.746 175.636 174.900 -0.016 0.000 1.125 80 G CA 0.210 45.327 45.100 0.028 0.000 0.775 80 G HN 0.328 nan 8.290 nan 0.000 0.548 81 Y N -0.140 120.251 120.300 0.151 0.000 2.495 81 Y HA 0.320 4.869 4.550 -0.000 0.000 0.293 81 Y C 2.330 178.316 175.900 0.143 0.000 1.186 81 Y CA -0.624 57.593 58.100 0.196 0.000 1.266 81 Y CB 0.002 38.613 38.460 0.253 0.000 1.101 81 Y HN 0.033 nan 8.280 nan 0.000 0.517 82 R N -0.072 120.506 120.500 0.130 0.000 2.140 82 R HA -0.221 4.119 4.340 -0.000 0.000 0.250 82 R C 1.023 177.280 176.300 -0.072 0.000 1.150 82 R CA 1.909 57.977 56.100 -0.052 0.000 0.966 82 R CB -0.210 29.895 30.300 -0.325 0.000 0.869 82 R HN 0.456 nan 8.270 nan 0.000 0.445 83 H N -1.404 117.784 119.070 0.198 0.000 2.526 83 H HA 0.172 4.728 4.556 -0.000 0.000 0.274 83 H C -0.133 175.306 175.328 0.185 0.000 0.999 83 H CA 0.405 56.561 56.048 0.180 0.000 1.157 83 H CB 0.467 30.319 29.762 0.150 0.000 1.407 83 H HN 0.040 nan 8.280 nan 0.000 0.568 84 T N 2.684 117.419 114.554 0.302 0.000 2.807 84 T HA 0.500 4.850 4.350 -0.000 0.000 0.279 84 T C 0.390 175.216 174.700 0.209 0.000 0.993 84 T CA -0.844 61.406 62.100 0.250 0.000 0.970 84 T CB 2.015 71.124 68.868 0.400 0.000 0.950 84 T HN 0.083 nan 8.240 nan 0.000 0.441 85 R N 1.763 122.293 120.500 0.050 0.000 2.744 85 R HA 0.482 4.821 4.340 -0.000 0.000 0.279 85 R C -0.721 175.577 176.300 -0.003 0.000 0.977 85 R CA -0.864 55.236 56.100 -0.001 0.000 0.906 85 R CB 1.989 32.140 30.300 -0.250 0.000 1.197 85 R HN 0.677 nan 8.270 nan 0.000 0.463 86 E N 2.892 123.141 120.200 0.082 0.000 2.133 86 E HA 0.168 4.517 4.350 -0.000 0.000 0.274 86 E C -0.552 176.139 176.600 0.151 0.000 0.930 86 E CA -0.538 55.916 56.400 0.091 0.000 0.770 86 E CB 0.738 30.520 29.700 0.138 0.000 1.104 86 E HN 0.565 nan 8.360 nan 0.000 0.403 87 H N 1.190 120.288 119.070 0.047 0.000 2.508 87 H HA 0.584 5.139 4.556 -0.000 0.000 0.344 87 H C -1.029 174.322 175.328 0.040 0.000 1.192 87 H CA -0.878 55.239 56.048 0.115 0.000 1.290 87 H CB 1.589 31.430 29.762 0.130 0.000 1.571 87 H HN 0.198 nan 8.280 nan 0.000 0.555 88 S N 0.756 116.430 115.700 -0.043 0.000 2.548 88 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 88 S C -1.043 173.439 174.600 -0.196 0.000 1.129 88 S CA -0.724 57.340 58.200 -0.226 0.000 0.931 88 S CB 1.760 64.944 63.200 -0.027 0.000 1.068 88 S HN 0.514 nan 8.310 nan 0.000 0.480 89 V N 3.802 123.458 119.914 -0.430 0.000 2.525 89 V HA 0.507 4.626 4.120 -0.000 0.000 0.299 89 V C -1.784 173.985 176.094 -0.542 0.000 1.034 89 V CA -0.598 61.510 62.300 -0.321 0.000 0.863 89 V CB 1.267 32.996 31.823 -0.156 0.000 0.999 89 V HN 0.889 nan 8.190 nan 0.000 0.423 90 Y N 3.171 123.279 120.300 -0.320 0.000 2.331 90 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 90 Y C -0.090 175.766 175.900 -0.074 0.000 0.960 90 Y CA -0.963 57.002 58.100 -0.226 0.000 1.130 90 Y CB 2.154 40.421 38.460 -0.323 0.000 1.164 90 Y HN 0.368 nan 8.280 nan 0.000 0.458 91 V N 3.520 123.508 119.914 0.123 0.000 2.435 91 V HA 0.172 4.292 4.120 -0.000 0.000 0.290 91 V C 0.172 176.378 176.094 0.186 0.000 1.030 91 V CA -0.983 61.406 62.300 0.147 0.000 0.881 91 V CB 0.959 32.839 31.823 0.094 0.000 0.983 91 V HN 0.722 nan 8.190 nan 0.000 0.445 92 H N 5.244 124.393 119.070 0.132 0.000 3.001 92 H HA 0.003 4.559 4.556 -0.000 0.000 0.334 92 H C 1.425 176.803 175.328 0.084 0.000 1.034 92 H CA 0.693 56.809 56.048 0.114 0.000 1.420 92 H CB 1.029 30.855 29.762 0.108 0.000 1.405 92 H HN 0.819 nan 8.280 nan 0.000 0.593 93 K N 2.978 123.465 120.400 0.145 0.000 2.218 93 K HA -0.147 4.172 4.320 -0.000 0.000 0.205 93 K C 0.036 176.782 176.600 0.244 0.000 1.046 93 K CA 1.809 58.188 56.287 0.153 0.000 0.933 93 K CB 0.295 32.819 32.500 0.039 0.000 0.728 93 K HN 0.419 nan 8.250 nan 0.000 0.454 94 D N 0.249 120.919 120.400 0.451 0.000 2.402 94 D HA 0.152 4.792 4.640 -0.000 0.000 0.216 94 D C 0.248 176.622 176.300 0.123 0.000 1.128 94 D CA 0.228 54.341 54.000 0.188 0.000 0.833 94 D CB 1.186 42.043 40.800 0.094 0.000 0.971 94 D HN 0.391 nan 8.370 nan 0.000 0.503 95 A N 0.560 123.484 122.820 0.174 0.000 2.605 95 A HA 0.176 4.496 4.320 -0.000 0.000 0.292 95 A C 0.574 178.263 177.584 0.175 0.000 1.055 95 A CA -0.419 51.755 52.037 0.229 0.000 0.969 95 A CB 0.586 19.705 19.000 0.198 0.000 1.236 95 A HN -0.154 nan 8.150 nan 0.000 0.534 96 R N -0.582 119.937 120.500 0.032 0.000 2.615 96 R HA 0.466 4.805 4.340 -0.000 0.000 0.270 96 R C 1.213 177.360 176.300 -0.254 0.000 1.081 96 R CA 0.384 56.454 56.100 -0.050 0.000 1.154 96 R CB -0.139 30.149 30.300 -0.021 0.000 1.063 96 R HN 1.037 nan 8.270 nan 0.000 0.519 97 G N 0.805 109.497 108.800 -0.180 0.000 2.148 97 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 97 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 97 G C 0.266 175.011 174.900 -0.258 0.000 0.981 97 G CA 0.303 45.271 45.100 -0.219 0.000 0.670 97 G HN 0.672 nan 8.290 nan 0.000 0.528 98 H N -0.345 118.738 119.070 0.023 0.000 2.592 98 H HA 0.366 4.921 4.556 -0.000 0.000 0.279 98 H C 2.025 177.365 175.328 0.021 0.000 1.089 98 H CA 0.376 56.436 56.048 0.021 0.000 1.150 98 H CB 0.354 30.130 29.762 0.024 0.000 1.575 98 H HN 1.254 nan 8.280 nan 0.000 0.547 99 G N 1.550 110.407 108.800 0.096 0.000 2.168 99 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 99 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 99 G C 1.248 176.189 174.900 0.069 0.000 0.997 99 G CA 0.698 45.837 45.100 0.065 0.000 0.708 99 G HN 0.469 nan 8.290 nan 0.000 0.520 100 I N 0.497 121.121 120.570 0.091 0.000 2.286 100 I HA -0.019 4.151 4.170 -0.000 0.000 0.245 100 I C 3.006 179.156 176.117 0.055 0.000 1.104 100 I CA 1.434 62.784 61.300 0.084 0.000 1.397 100 I CB -0.502 37.566 38.000 0.113 0.000 1.072 100 I HN 0.270 nan 8.210 nan 0.000 0.417 101 G N 0.909 109.730 108.800 0.035 0.000 2.476 101 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 101 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 101 G C 1.724 176.612 174.900 -0.018 0.000 1.164 101 G CA 0.988 46.086 45.100 -0.003 0.000 0.768 101 G HN 0.302 nan 8.290 nan 0.000 0.560 102 K N 0.141 120.536 120.400 -0.008 0.000 2.097 102 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 102 K C 2.743 179.351 176.600 0.012 0.000 1.050 102 K CA 0.677 56.958 56.287 -0.010 0.000 0.938 102 K CB -0.101 32.400 32.500 0.001 0.000 0.718 102 K HN 0.205 nan 8.250 nan 0.000 0.442 103 R N 0.394 120.911 120.500 0.029 0.000 2.092 103 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 103 R C 1.115 177.445 176.300 0.050 0.000 1.119 103 R CA 0.517 56.641 56.100 0.041 0.000 0.970 103 R CB -0.309 30.020 30.300 0.047 0.000 0.864 103 R HN 0.133 nan 8.270 nan 0.000 0.440 107 A N 1.126 123.994 122.820 0.081 0.000 1.930 107 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 107 A C 1.752 179.430 177.584 0.158 0.000 1.175 107 A CA 1.459 53.562 52.037 0.110 0.000 0.627 107 A CB -0.587 18.476 19.000 0.106 0.000 0.815 107 A HN 0.370 nan 8.150 nan 0.000 0.443 108 L N -0.559 120.759 121.223 0.159 0.000 2.056 108 L HA -0.154 4.185 4.340 -0.000 0.000 0.207 108 L C 2.461 179.463 176.870 0.220 0.000 1.078 108 L CA 1.196 56.182 54.840 0.244 0.000 0.749 108 L CB -0.563 41.645 42.059 0.248 0.000 0.901 108 L HN 0.364 nan 8.230 nan 0.000 0.433 109 I N -0.012 120.614 120.570 0.094 0.000 2.208 109 I HA -0.307 3.862 4.170 -0.000 0.000 0.245 109 I C 2.077 178.228 176.117 0.056 0.000 1.097 109 I CA 1.255 62.568 61.300 0.021 0.000 1.363 109 I CB -0.460 37.526 38.000 -0.023 0.000 1.051 109 I HN 0.296 nan 8.210 nan 0.000 0.413 110 D N -0.440 120.015 120.400 0.091 0.000 2.144 110 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 110 D C 2.055 178.433 176.300 0.130 0.000 0.978 110 D CA 1.221 55.273 54.000 0.086 0.000 0.833 110 D CB -0.487 40.363 40.800 0.082 0.000 0.961 110 D HN 0.424 nan 8.370 nan 0.000 0.470 111 H N 1.057 120.201 119.070 0.124 0.000 2.357 111 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 111 H C 1.885 177.340 175.328 0.211 0.000 1.082 111 H CA 1.632 57.784 56.048 0.173 0.000 1.342 111 H CB 0.115 30.009 29.762 0.221 0.000 1.389 111 H HN 0.043 nan 8.280 nan 0.000 0.511 112 A N 0.553 123.603 122.820 0.383 0.000 1.908 112 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 112 A C 2.801 180.428 177.584 0.073 0.000 1.181 112 A CA 1.627 53.772 52.037 0.180 0.000 0.627 112 A CB -1.345 17.586 19.000 -0.116 0.000 0.818 112 A HN 0.565 nan 8.150 nan 0.000 0.445 113 G N -0.858 107.965 108.800 0.038 0.000 2.450 113 G HA2 0.067 4.027 3.960 -0.000 0.000 0.220 113 G HA3 0.067 4.027 3.960 -0.000 0.000 0.220 113 G C 1.189 176.093 174.900 0.008 0.000 1.130 113 G CA 1.151 46.256 45.100 0.008 0.000 0.760 113 G HN 0.873 nan 8.290 nan 0.000 0.557 114 G N -0.556 108.239 108.800 -0.008 0.000 3.434 114 G HA2 0.190 4.150 3.960 -0.000 0.000 0.258 114 G HA3 0.190 4.150 3.960 -0.000 0.000 0.258 114 G C 0.545 175.418 174.900 -0.045 0.000 1.128 114 G CA -0.131 44.948 45.100 -0.036 0.000 0.792 114 G HN 0.341 nan 8.290 nan 0.000 0.539 115 N N 0.781 119.492 118.700 0.017 0.000 2.433 115 N HA 0.123 4.862 4.740 -0.000 0.000 0.270 115 N C 0.231 175.833 175.510 0.153 0.000 1.354 115 N CA -0.332 52.770 53.050 0.088 0.000 0.889 115 N CB 0.130 38.739 38.487 0.205 0.000 1.285 115 N HN -0.007 nan 8.380 nan 0.000 0.503 116 D N -0.598 119.867 120.400 0.109 0.000 2.911 116 D HA -0.163 4.476 4.640 -0.000 0.000 0.227 116 D C -1.124 175.299 176.300 0.205 0.000 1.164 116 D CA 0.578 54.660 54.000 0.136 0.000 0.782 116 D CB -1.105 39.805 40.800 0.183 0.000 1.094 116 D HN 0.099 nan 8.370 nan 0.000 0.425 117 V N 1.050 121.053 119.914 0.149 0.000 2.432 117 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 117 V C 1.471 177.633 176.094 0.113 0.000 1.043 117 V CA -0.252 62.128 62.300 0.132 0.000 0.925 117 V CB 1.644 33.464 31.823 -0.004 0.000 0.985 117 V HN 0.302 nan 8.190 nan 0.000 0.466 118 H N 3.571 122.660 119.070 0.031 0.000 2.516 118 H HA 0.325 4.881 4.556 -0.000 0.000 0.284 118 H C -0.160 175.140 175.328 -0.048 0.000 0.999 118 H CA 0.634 56.668 56.048 -0.024 0.000 1.303 118 H CB 1.255 31.006 29.762 -0.019 0.000 1.452 118 H HN 0.422 nan 8.280 nan 0.000 0.530 119 V N 2.267 122.129 119.914 -0.086 0.000 2.686 119 V HA 0.256 4.376 4.120 -0.000 0.000 0.306 119 V C -0.632 175.370 176.094 -0.154 0.000 1.065 119 V CA -0.688 61.496 62.300 -0.194 0.000 0.894 119 V CB 2.511 34.235 31.823 -0.165 0.000 1.004 119 V HN 0.142 nan 8.190 nan 0.000 0.424 120 L N 5.380 126.491 121.223 -0.186 0.000 2.307 120 L HA 0.603 4.942 4.340 -0.000 0.000 0.284 120 L C -0.816 176.083 176.870 0.048 0.000 1.023 120 L CA -0.514 54.276 54.840 -0.082 0.000 0.810 120 L CB 1.606 43.617 42.059 -0.079 0.000 1.231 120 L HN 0.401 nan 8.230 nan 0.000 0.423 121 I N 2.545 123.107 120.570 -0.013 0.000 2.493 121 I HA 0.608 4.777 4.170 -0.000 0.000 0.298 121 I C 0.118 176.229 176.117 -0.011 0.000 0.998 121 I CA -0.487 60.719 61.300 -0.156 0.000 1.137 121 I CB 1.870 39.378 38.000 -0.819 0.000 1.310 121 I HN 0.582 nan 8.210 nan 0.000 0.445 122 A N 4.568 127.339 122.820 -0.080 0.000 2.355 122 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 122 A C -0.554 176.861 177.584 -0.281 0.000 1.094 122 A CA -0.604 51.265 52.037 -0.281 0.000 0.764 122 A CB 1.561 20.225 19.000 -0.561 0.000 1.230 122 A HN 0.802 nan 8.150 nan 0.000 0.448 123 A N 3.032 125.672 122.820 -0.300 0.000 2.399 123 A HA 0.661 4.981 4.320 -0.000 0.000 0.327 123 A C -0.615 176.773 177.584 -0.327 0.000 1.367 123 A CA -0.221 51.664 52.037 -0.254 0.000 0.842 123 A CB -0.249 18.608 19.000 -0.239 0.000 1.142 123 A HN 0.695 nan 8.150 nan 0.000 0.495 124 I N 1.548 121.957 120.570 -0.268 0.000 2.377 124 I HA 0.256 4.425 4.170 -0.000 0.000 0.293 124 I C 0.592 176.670 176.117 -0.065 0.000 0.987 124 I CA -0.664 60.507 61.300 -0.215 0.000 1.185 124 I CB 1.735 39.583 38.000 -0.254 0.000 1.341 124 I HN 0.613 nan 8.210 nan 0.000 0.455 125 E N 5.025 125.251 120.200 0.044 0.000 2.493 125 E HA -0.015 4.335 4.350 -0.000 0.000 0.255 125 E C 0.977 177.674 176.600 0.162 0.000 0.999 125 E CA 0.143 56.711 56.400 0.279 0.000 0.934 125 E CB 1.212 31.160 29.700 0.413 0.000 0.940 125 E HN 0.821 nan 8.360 nan 0.000 0.473 126 A N 6.044 128.970 122.820 0.176 0.000 1.971 126 A HA -0.235 4.084 4.320 -0.000 0.000 0.222 126 A C 1.561 179.194 177.584 0.082 0.000 1.182 126 A CA 1.683 53.786 52.037 0.111 0.000 0.649 126 A CB -0.208 18.866 19.000 0.124 0.000 0.818 126 A HN 0.666 nan 8.150 nan 0.000 0.458 127 E N -0.069 120.189 120.200 0.096 0.000 2.481 127 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 127 E C 0.308 176.941 176.600 0.057 0.000 1.047 127 E CA -0.036 56.405 56.400 0.069 0.000 0.867 127 E CB -0.410 29.333 29.700 0.071 0.000 0.858 127 E HN 0.530 nan 8.360 nan 0.000 0.513 128 N N 1.918 120.655 118.700 0.061 0.000 2.819 128 N HA 0.002 4.742 4.740 -0.000 0.000 0.284 128 N C 0.347 175.873 175.510 0.027 0.000 1.196 128 N CA 0.185 53.260 53.050 0.043 0.000 1.114 128 N CB 0.133 38.645 38.487 0.042 0.000 1.437 128 N HN -0.131 nan 8.380 nan 0.000 0.518 129 T N 0.457 115.027 114.554 0.027 0.000 2.720 129 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 129 T C 1.834 176.549 174.700 0.025 0.000 1.037 129 T CA 1.589 63.703 62.100 0.023 0.000 1.144 129 T CB -0.057 68.824 68.868 0.021 0.000 0.864 129 T HN 0.559 nan 8.240 nan 0.000 0.444 130 A N 1.055 123.888 122.820 0.022 0.000 1.908 130 A HA -0.106 4.213 4.320 -0.000 0.000 0.218 130 A C 2.573 180.177 177.584 0.033 0.000 1.181 130 A CA 2.116 54.165 52.037 0.021 0.000 0.627 130 A CB -1.016 17.991 19.000 0.012 0.000 0.818 130 A HN 0.462 nan 8.150 nan 0.000 0.445 131 S N -0.578 115.145 115.700 0.038 0.000 2.383 131 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 131 S C 1.908 176.607 174.600 0.164 0.000 1.026 131 S CA 1.219 59.468 58.200 0.082 0.000 0.981 131 S CB -0.514 62.710 63.200 0.040 0.000 0.818 131 S HN 0.487 nan 8.310 nan 0.000 0.472 132 I N 1.094 121.700 120.570 0.059 0.000 2.226 132 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 132 I C 2.808 178.978 176.117 0.090 0.000 1.100 132 I CA 1.280 62.603 61.300 0.038 0.000 1.374 132 I CB -0.337 37.666 38.000 0.005 0.000 1.057 132 I HN 0.273 nan 8.210 nan 0.000 0.413 133 R N 0.152 120.693 120.500 0.067 0.000 2.096 133 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 133 R C 2.267 178.606 176.300 0.065 0.000 1.127 133 R CA 1.183 57.318 56.100 0.058 0.000 0.968 133 R CB -0.499 29.823 30.300 0.036 0.000 0.861 133 R HN 0.232 nan 8.270 nan 0.000 0.440 134 L N 0.368 121.626 121.223 0.058 0.000 2.017 134 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 134 L C 1.755 178.619 176.870 -0.010 0.000 1.073 134 L CA 1.980 56.820 54.840 -0.000 0.000 0.745 134 L CB -0.553 41.469 42.059 -0.061 0.000 0.894 134 L HN 0.130 nan 8.230 nan 0.000 0.432 135 H N -0.367 118.687 119.070 -0.027 0.000 2.389 135 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 135 H C 2.146 177.583 175.328 0.182 0.000 1.081 135 H CA 1.695 57.736 56.048 -0.012 0.000 1.345 135 H CB -0.026 29.577 29.762 -0.264 0.000 1.393 135 H HN 0.503 nan 8.280 nan 0.000 0.520 136 E N 0.063 120.398 120.200 0.224 0.000 2.077 136 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 136 E C 2.185 178.857 176.600 0.121 0.000 0.989 136 E CA 1.344 57.843 56.400 0.165 0.000 0.800 136 E CB -0.053 29.707 29.700 0.100 0.000 0.746 136 E HN 0.503 nan 8.360 nan 0.000 0.452 137 S N 0.397 116.152 115.700 0.092 0.000 2.547 137 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 137 S C 1.553 176.189 174.600 0.061 0.000 0.980 137 S CA 0.584 58.819 58.200 0.058 0.000 0.941 137 S CB -0.057 63.165 63.200 0.037 0.000 0.763 137 S HN 0.172 nan 8.310 nan 0.000 0.532 138 L N 0.438 121.727 121.223 0.110 0.000 2.910 138 L HA 0.430 4.770 4.340 -0.000 0.000 0.252 138 L C 1.598 178.495 176.870 0.045 0.000 1.195 138 L CA 0.243 55.142 54.840 0.097 0.000 1.003 138 L CB 0.192 42.340 42.059 0.148 0.000 1.328 138 L HN 0.551 nan 8.230 nan 0.000 0.540 139 G N -0.321 108.502 108.800 0.039 0.000 2.213 139 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.236 139 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.236 139 G C 0.197 175.038 174.900 -0.097 0.000 0.991 139 G CA -0.510 44.551 45.100 -0.065 0.000 0.629 139 G HN 0.140 nan 8.290 nan 0.000 0.517 140 F N 1.817 121.766 119.950 -0.001 0.000 2.563 140 F HA 0.562 5.089 4.527 -0.000 0.000 0.363 140 F C 1.460 177.259 175.800 -0.001 0.000 1.123 140 F CA 0.384 58.389 58.000 0.009 0.000 1.307 140 F CB 0.554 39.608 39.000 0.089 0.000 1.115 140 F HN 0.022 nan 8.300 nan 0.000 0.592 141 R N 1.347 121.928 120.500 0.134 0.000 2.686 141 R HA 0.549 4.889 4.340 -0.000 0.000 0.286 141 R C -1.390 174.946 176.300 0.061 0.000 0.969 141 R CA -1.206 54.935 56.100 0.069 0.000 0.898 141 R CB 2.049 32.354 30.300 0.008 0.000 1.183 141 R HN 0.316 nan 8.270 nan 0.000 0.456 142 V N 2.857 122.794 119.914 0.037 0.000 2.673 142 V HA -0.041 4.079 4.120 -0.000 0.000 0.303 142 V C 1.074 177.171 176.094 0.005 0.000 1.046 142 V CA 0.365 62.675 62.300 0.017 0.000 1.126 142 V CB 1.307 33.134 31.823 0.006 0.000 0.934 142 V HN 0.665 nan 8.190 nan 0.000 0.487 143 V N 3.304 123.219 119.914 0.003 0.000 2.788 143 V HA 0.534 4.654 4.120 -0.000 0.000 0.241 143 V C 0.935 177.009 176.094 -0.035 0.000 1.083 143 V CA 1.414 63.712 62.300 -0.002 0.000 1.103 143 V CB 0.364 32.201 31.823 0.024 0.000 0.800 143 V HN 1.101 nan 8.190 nan 0.000 0.476 144 G N -0.236 108.532 108.800 -0.053 0.000 2.322 144 G HA2 0.468 4.428 3.960 -0.000 0.000 0.295 144 G HA3 0.468 4.428 3.960 -0.000 0.000 0.295 144 G C -1.573 173.243 174.900 -0.139 0.000 1.369 144 G CA -0.768 44.254 45.100 -0.130 0.000 0.821 144 G HN 0.142 nan 8.290 nan 0.000 0.536 145 R N 0.023 120.410 120.500 -0.189 0.000 2.483 145 R HA 0.611 4.950 4.340 -0.000 0.000 0.303 145 R C -1.284 174.932 176.300 -0.140 0.000 0.987 145 R CA -0.726 55.324 56.100 -0.084 0.000 0.881 145 R CB 0.725 31.019 30.300 -0.010 0.000 1.177 145 R HN 0.278 nan 8.270 nan 0.000 0.451 146 F N 1.901 121.882 119.950 0.051 0.000 2.427 146 F HA 0.204 4.731 4.527 -0.000 0.000 0.352 146 F C 1.078 176.911 175.800 0.055 0.000 1.100 146 F CA 0.120 58.151 58.000 0.053 0.000 1.191 146 F CB 1.747 40.789 39.000 0.071 0.000 1.128 146 F HN 0.350 nan 8.300 nan 0.000 0.533 147 S N 2.896 118.695 115.700 0.164 0.000 2.475 147 S HA 0.189 4.659 4.470 -0.000 0.000 0.281 147 S C 0.115 174.716 174.600 0.002 0.000 1.198 147 S CA -0.492 57.749 58.200 0.068 0.000 1.063 147 S CB -0.078 63.120 63.200 -0.003 0.000 0.972 147 S HN 0.747 nan 8.310 nan 0.000 0.486 148 E N 1.604 121.800 120.200 -0.005 0.000 2.403 148 E HA -0.177 4.173 4.350 -0.000 0.000 0.241 148 E C 0.741 177.275 176.600 -0.111 0.000 1.201 148 E CA 0.700 57.023 56.400 -0.128 0.000 0.721 148 E CB -2.368 26.980 29.700 -0.587 0.000 1.245 148 E HN 0.667 nan 8.360 nan 0.000 0.392 149 V N -3.110 116.864 119.914 0.100 0.000 3.623 149 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 149 V C 0.978 177.218 176.094 0.242 0.000 1.248 149 V CA 0.890 63.277 62.300 0.146 0.000 1.156 149 V CB 0.736 32.671 31.823 0.187 0.000 0.870 149 V HN 0.320 nan 8.190 nan 0.000 0.453 150 G N -1.182 107.715 108.800 0.161 0.000 2.680 150 G HA2 0.593 4.553 3.960 -0.000 0.000 0.290 150 G HA3 0.593 4.553 3.960 -0.000 0.000 0.290 150 G C -1.286 173.523 174.900 -0.150 0.000 1.355 150 G CA -0.127 44.892 45.100 -0.134 0.000 0.903 150 G HN 0.197 nan 8.290 nan 0.000 0.474 151 T N -0.699 113.674 114.554 -0.301 0.000 2.993 151 T HA 0.687 5.037 4.350 -0.000 0.000 0.312 151 T C -1.188 173.246 174.700 -0.443 0.000 1.115 151 T CA -0.622 61.291 62.100 -0.311 0.000 1.027 151 T CB 1.512 70.206 68.868 -0.291 0.000 1.116 151 T HN 0.770 nan 8.240 nan 0.000 0.464 152 K N 2.996 123.124 120.400 -0.454 0.000 2.610 152 K HA 0.449 4.769 4.320 -0.000 0.000 0.278 152 K C -0.969 175.393 176.600 -0.397 0.000 0.964 152 K CA -0.722 55.220 56.287 -0.574 0.000 0.859 152 K CB 0.700 32.699 32.500 -0.835 0.000 1.434 152 K HN 0.504 nan 8.250 nan 0.000 0.410 153 F N 1.104 120.959 119.950 -0.158 0.000 3.084 153 F HA -0.201 4.326 4.527 0.000 0.000 0.286 153 F C 0.931 176.644 175.800 -0.145 0.000 0.855 153 F CA 1.658 59.582 58.000 -0.128 0.000 1.091 153 F CB -2.031 36.906 39.000 -0.106 0.000 1.177 153 F HN 0.947 nan 8.300 nan 0.000 0.542 154 G N 0.208 108.959 108.800 -0.082 0.000 2.160 154 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 154 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 154 G C 0.206 174.982 174.900 -0.206 0.000 1.022 154 G CA 0.361 45.373 45.100 -0.146 0.000 0.741 154 G HN 1.031 nan 8.290 nan 0.000 0.508 155 R N -2.133 118.228 120.500 -0.233 0.000 2.764 155 R HA 0.617 4.957 4.340 -0.000 0.000 0.270 155 R C -0.532 175.615 176.300 -0.255 0.000 1.014 155 R CA -1.506 54.447 56.100 -0.245 0.000 0.904 155 R CB 0.907 31.162 30.300 -0.076 0.000 1.236 155 R HN 0.125 nan 8.270 nan 0.000 0.466 156 W N 1.712 122.961 121.300 -0.084 0.000 2.190 156 W HA 0.410 5.070 4.660 -0.000 0.000 0.330 156 W C -0.200 176.241 176.519 -0.130 0.000 1.299 156 W CA -0.602 56.679 57.345 -0.106 0.000 1.215 156 W CB 0.815 30.244 29.460 -0.051 0.000 1.147 156 W HN 0.189 nan 8.180 nan 0.000 0.563 157 L N 3.136 124.422 121.223 0.105 0.000 2.381 157 L HA 0.408 4.748 4.340 -0.000 0.000 0.268 157 L C -0.542 176.399 176.870 0.119 0.000 0.997 157 L CA -1.169 53.646 54.840 -0.043 0.000 0.818 157 L CB 1.573 43.322 42.059 -0.515 0.000 1.310 157 L HN 0.257 nan 8.230 nan 0.000 0.416 158 D N 1.886 122.421 120.400 0.225 0.000 2.268 158 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 158 D C -0.941 175.626 176.300 0.444 0.000 1.008 158 D CA -0.273 53.901 54.000 0.290 0.000 0.939 158 D CB 2.688 43.599 40.800 0.184 0.000 1.170 158 D HN 0.088 nan 8.370 nan 0.000 0.468 159 L N 0.965 122.432 121.223 0.407 0.000 2.342 159 L HA 0.338 4.678 4.340 -0.000 0.000 0.276 159 L C -0.663 176.361 176.870 0.257 0.000 0.997 159 L CA -0.155 54.860 54.840 0.291 0.000 0.838 159 L CB 1.657 43.807 42.059 0.152 0.000 1.224 159 L HN 0.178 nan 8.230 nan 0.000 0.416 160 T N 4.385 119.016 114.554 0.129 0.000 2.744 160 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 160 T C -0.152 174.570 174.700 0.037 0.000 0.957 160 T CA -0.172 61.977 62.100 0.080 0.000 1.002 160 T CB 0.370 69.253 68.868 0.026 0.000 0.919 160 T HN 0.647 nan 8.240 nan 0.000 0.468 164 L N 1.639 122.629 121.223 -0.388 0.000 2.406 164 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 164 L C -1.149 175.452 176.870 -0.448 0.000 0.982 164 L CA -0.387 54.046 54.840 -0.677 0.000 0.843 164 L CB 1.591 42.744 42.059 -1.510 0.000 1.225 164 L HN 0.653 nan 8.230 nan 0.000 0.412 165 K N 5.079 125.264 120.400 -0.357 0.000 2.297 165 K HA 0.556 4.876 4.320 -0.000 0.000 0.286 165 K C -0.884 175.530 176.600 -0.310 0.000 1.053 165 K CA -0.422 55.644 56.287 -0.367 0.000 0.940 165 K CB 0.616 32.927 32.500 -0.314 0.000 1.019 165 K HN 0.754 nan 8.250 nan 0.000 0.475 166 L N 0.000 121.046 121.223 -0.296 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 166 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502