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 3eee_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPARLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.714 32.600 0.189 0.000 1.302 2 K N 1.934 122.340 120.400 0.009 0.000 2.524 2 K HA 0.281 4.598 4.320 -0.005 0.000 0.279 2 K C 1.059 177.631 176.600 -0.046 0.000 0.993 2 K CA 1.265 57.541 56.287 -0.017 0.000 1.030 2 K CB 0.476 32.960 32.500 -0.027 0.000 0.891 2 K HN 0.863 nan 8.250 nan 0.000 0.488 3 G N 2.528 111.313 108.800 -0.024 0.000 2.476 3 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.218 3 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.218 3 G C 1.205 176.096 174.900 -0.016 0.000 1.164 3 G CA 1.427 46.515 45.100 -0.021 0.000 0.768 3 G HN 0.766 nan 8.290 nan 0.000 0.560 4 T N 1.094 115.650 114.554 0.003 0.000 2.665 4 T HA -0.213 4.133 4.350 -0.005 0.000 0.268 4 T C 2.283 176.999 174.700 0.026 0.000 1.035 4 T CA 1.378 63.511 62.100 0.054 0.000 1.151 4 T CB -0.183 68.701 68.868 0.027 0.000 0.862 4 T HN 0.202 nan 8.240 nan 0.000 0.438 5 I N 0.939 121.445 120.570 -0.106 0.000 2.315 5 I HA -0.090 4.076 4.170 -0.005 0.000 0.248 5 I C 2.239 177.901 176.117 -0.758 0.000 1.117 5 I CA 0.892 61.998 61.300 -0.324 0.000 1.404 5 I CB -0.233 37.542 38.000 -0.375 0.000 1.071 5 I HN 0.033 nan 8.210 nan 0.000 0.419 6 V N 1.016 120.610 119.914 -0.533 0.000 2.343 6 V HA -0.222 3.895 4.120 -0.005 0.000 0.247 6 V C 2.630 178.758 176.094 0.057 0.000 1.051 6 V CA 1.910 64.084 62.300 -0.210 0.000 1.036 6 V CB -1.960 29.921 31.823 0.096 0.000 0.654 6 V HN 0.585 nan 8.190 nan 0.000 0.451 7 G N 0.578 109.410 108.800 0.054 0.000 2.476 7 G HA2 -0.369 3.588 3.960 -0.005 0.000 0.218 7 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.218 7 G C 1.823 176.796 174.900 0.122 0.000 1.164 7 G CA 2.085 47.257 45.100 0.120 0.000 0.768 7 G HN 0.590 nan 8.290 nan 0.000 0.560 8 T N -2.435 112.182 114.554 0.105 0.000 2.777 8 T HA -0.168 4.178 4.350 -0.005 0.000 0.266 8 T C 2.035 176.864 174.700 0.216 0.000 1.040 8 T CA 1.453 63.619 62.100 0.111 0.000 1.141 8 T CB -0.404 68.511 68.868 0.077 0.000 0.868 8 T HN 0.345 nan 8.240 nan 0.000 0.444 9 W N 1.682 123.081 121.300 0.165 0.000 2.318 9 W HA 0.029 4.686 4.660 -0.006 0.000 0.313 9 W C 2.332 178.882 176.519 0.051 0.000 1.221 9 W CA -0.350 57.087 57.345 0.154 0.000 1.266 9 W CB -1.274 28.350 29.460 0.272 0.000 1.150 9 W HN 0.239 nan 8.180 nan 0.000 0.496 10 I N 0.597 121.345 120.570 0.297 0.000 2.179 10 I HA -0.280 3.887 4.170 -0.005 0.000 0.242 10 I C 2.371 178.527 176.117 0.065 0.000 1.088 10 I CA 1.495 62.885 61.300 0.150 0.000 1.357 10 I CB -1.705 36.402 38.000 0.178 0.000 1.051 10 I HN 0.049 nan 8.210 nan 0.000 0.409 11 K N 0.739 121.173 120.400 0.057 0.000 2.074 11 K HA -0.206 4.111 4.320 -0.005 0.000 0.209 11 K C 2.012 178.596 176.600 -0.027 0.000 1.048 11 K CA 2.169 58.451 56.287 -0.008 0.000 0.926 11 K CB -0.068 32.403 32.500 -0.049 0.000 0.713 11 K HN 0.279 nan 8.250 nan 0.000 0.444 12 T N 2.084 116.644 114.554 0.009 0.000 2.777 12 T HA -0.083 4.264 4.350 -0.005 0.000 0.266 12 T C 1.888 176.526 174.700 -0.103 0.000 1.040 12 T CA 1.228 63.313 62.100 -0.026 0.000 1.141 12 T CB -0.111 68.789 68.868 0.055 0.000 0.868 12 T HN 0.182 nan 8.240 nan 0.000 0.444 13 L N 0.432 121.602 121.223 -0.088 0.000 2.079 13 L HA -0.122 4.215 4.340 -0.005 0.000 0.210 13 L C 2.859 179.659 176.870 -0.115 0.000 1.081 13 L CA 1.402 56.164 54.840 -0.129 0.000 0.752 13 L CB -0.485 41.479 42.059 -0.158 0.000 0.896 13 L HN 0.179 nan 8.230 nan 0.000 0.433 14 R N -0.207 120.244 120.500 -0.082 0.000 2.075 14 R HA -0.143 4.193 4.340 -0.005 0.000 0.232 14 R C 1.922 178.155 176.300 -0.112 0.000 1.126 14 R CA 1.448 57.505 56.100 -0.071 0.000 0.963 14 R CB -0.400 29.871 30.300 -0.048 0.000 0.858 14 R HN 0.352 nan 8.270 nan 0.000 0.435 15 D N 0.784 121.104 120.400 -0.134 0.000 2.149 15 D HA -0.143 4.494 4.640 -0.005 0.000 0.198 15 D C 1.972 178.135 176.300 -0.230 0.000 0.990 15 D CA 1.117 55.027 54.000 -0.150 0.000 0.839 15 D CB -0.064 40.657 40.800 -0.132 0.000 0.948 15 D HN 0.197 nan 8.370 nan 0.000 0.460 16 L N -1.038 119.948 121.223 -0.394 0.000 2.068 16 L HA -0.127 4.210 4.340 -0.005 0.000 0.204 16 L C 1.509 177.928 176.870 -0.751 0.000 1.076 16 L CA 0.991 55.380 54.840 -0.751 0.000 0.753 16 L CB -0.076 41.173 42.059 -1.350 0.000 0.910 16 L HN 0.079 nan 8.230 nan 0.000 0.439 17 Y N -1.193 119.057 120.300 -0.083 0.000 2.499 17 Y HA 0.503 5.050 4.550 -0.006 0.000 0.253 17 Y C 0.944 176.801 175.900 -0.072 0.000 1.105 17 Y CA -0.125 57.925 58.100 -0.082 0.000 1.240 17 Y CB 0.360 38.754 38.460 -0.109 0.000 1.289 17 Y HN 0.088 nan 8.280 nan 0.000 0.534 18 G N 0.777 109.588 108.800 0.019 0.000 2.619 18 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.686 18 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.686 18 G C 0.040 174.939 174.900 -0.002 0.000 1.256 18 G CA -0.297 44.803 45.100 0.000 0.000 0.826 18 G HN 0.082 nan 8.290 nan 0.000 0.619 19 N N 0.104 118.797 118.700 -0.012 0.000 2.244 19 N HA -0.068 4.669 4.740 -0.005 0.000 0.183 19 N C 1.544 177.048 175.510 -0.010 0.000 1.016 19 N CA 1.612 54.655 53.050 -0.012 0.000 0.866 19 N CB -0.111 38.368 38.487 -0.013 0.000 0.980 19 N HN 0.591 nan 8.380 nan 0.000 0.430 20 D N 0.756 121.149 120.400 -0.010 0.000 2.097 20 D HA -0.060 4.577 4.640 -0.005 0.000 0.197 20 D C 2.164 178.450 176.300 -0.023 0.000 0.984 20 D CA 0.503 54.495 54.000 -0.014 0.000 0.826 20 D CB -0.463 40.329 40.800 -0.013 0.000 0.973 20 D HN -0.049 nan 8.370 nan 0.000 0.460 21 V N 0.789 120.689 119.914 -0.022 0.000 2.324 21 V HA -0.225 3.892 4.120 -0.005 0.000 0.250 21 V C 2.576 178.635 176.094 -0.058 0.000 1.060 21 V CA 1.227 63.502 62.300 -0.042 0.000 1.042 21 V CB -0.370 31.435 31.823 -0.030 0.000 0.650 21 V HN 0.065 nan 8.190 nan 0.000 0.450 22 V N -0.277 119.613 119.914 -0.040 0.000 2.407 22 V HA -0.178 3.939 4.120 -0.005 0.000 0.245 22 V C 2.236 178.305 176.094 -0.042 0.000 1.041 22 V CA 1.901 64.169 62.300 -0.053 0.000 1.040 22 V CB -0.668 31.135 31.823 -0.033 0.000 0.671 22 V HN 0.518 nan 8.190 nan 0.000 0.455 23 D N 0.310 120.698 120.400 -0.020 0.000 2.104 23 D HA -0.186 4.451 4.640 -0.005 0.000 0.194 23 D C 2.218 178.507 176.300 -0.019 0.000 0.994 23 D CA 1.527 55.525 54.000 -0.004 0.000 0.830 23 D CB -0.188 40.613 40.800 0.001 0.000 0.959 23 D HN 0.551 nan 8.370 nan 0.000 0.452 24 E N 0.240 120.419 120.200 -0.034 0.000 2.077 24 E HA -0.100 4.246 4.350 -0.005 0.000 0.193 24 E C 2.206 178.764 176.600 -0.070 0.000 0.989 24 E CA 1.039 57.413 56.400 -0.043 0.000 0.800 24 E CB -0.005 29.667 29.700 -0.046 0.000 0.746 24 E HN 0.063 nan 8.360 nan 0.000 0.452 25 S N 0.731 116.374 115.700 -0.096 0.000 2.382 25 S HA -0.127 4.340 4.470 -0.005 0.000 0.228 25 S C 1.841 176.329 174.600 -0.188 0.000 1.027 25 S CA 0.726 58.840 58.200 -0.142 0.000 0.991 25 S CB -0.099 62.997 63.200 -0.173 0.000 0.823 25 S HN 0.072 nan 8.310 nan 0.000 0.469 26 L N 1.647 122.775 121.223 -0.159 0.000 2.056 26 L HA 0.000 4.337 4.340 -0.005 0.000 0.207 26 L C 2.174 178.972 176.870 -0.120 0.000 1.078 26 L CA 1.644 56.365 54.840 -0.197 0.000 0.749 26 L CB -0.650 41.418 42.059 0.015 0.000 0.901 26 L HN 0.185 nan 8.230 nan 0.000 0.433 27 K N -0.668 119.711 120.400 -0.036 0.000 2.057 27 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 27 K C 2.146 178.727 176.600 -0.030 0.000 1.049 27 K CA 1.575 57.864 56.287 0.003 0.000 0.931 27 K CB -0.364 32.140 32.500 0.007 0.000 0.714 27 K HN 0.430 nan 8.250 nan 0.000 0.440 28 S N 0.812 116.470 115.700 -0.070 0.000 2.465 28 S HA -0.091 4.376 4.470 -0.005 0.000 0.241 28 S C 1.778 176.328 174.600 -0.083 0.000 1.000 28 S CA 1.170 59.328 58.200 -0.069 0.000 0.964 28 S CB -0.463 62.689 63.200 -0.080 0.000 0.763 28 S HN 0.211 nan 8.310 nan 0.000 0.512 29 V N -3.370 116.457 119.914 -0.146 0.000 3.427 29 V HA 0.732 4.849 4.120 -0.005 0.000 0.305 29 V C 1.278 177.370 176.094 -0.002 0.000 1.412 29 V CA 0.051 62.261 62.300 -0.149 0.000 1.086 29 V CB -0.696 30.910 31.823 -0.363 0.000 0.964 29 V HN 0.759 nan 8.190 nan 0.000 0.439 30 G N -0.967 107.870 108.800 0.063 0.000 2.141 30 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.231 30 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.231 30 G C -0.438 174.682 174.900 0.366 0.000 0.984 30 G CA 0.025 45.237 45.100 0.186 0.000 0.660 30 G HN 0.519 nan 8.290 nan 0.000 0.525 31 W N 1.249 122.564 121.300 0.026 0.000 2.381 31 W HA 0.669 5.325 4.660 -0.006 0.000 0.329 31 W C 0.585 177.115 176.519 0.019 0.000 1.157 31 W CA -1.810 55.550 57.345 0.026 0.000 1.240 31 W CB 0.437 29.917 29.460 0.034 0.000 1.199 31 W HN -0.005 nan 8.180 nan 0.000 0.579 32 E N 2.777 123.112 120.200 0.226 0.000 2.452 32 E HA -0.033 4.314 4.350 -0.005 0.000 0.261 32 E C -1.373 175.329 176.600 0.170 0.000 0.987 32 E CA -1.033 55.451 56.400 0.141 0.000 0.926 32 E CB 0.335 30.080 29.700 0.076 0.000 0.934 32 E HN 0.082 nan 8.360 nan 0.000 0.452 33 P HA -0.124 nan 4.420 nan 0.000 0.222 33 P C 0.332 177.691 177.300 0.098 0.000 1.147 33 P CA 1.128 64.291 63.100 0.104 0.000 0.790 33 P CB 0.255 31.989 31.700 0.058 0.000 0.780 34 D N -1.891 118.555 120.400 0.077 0.000 2.463 34 D HA 0.018 4.655 4.640 -0.005 0.000 0.224 34 D C 0.417 176.748 176.300 0.052 0.000 1.174 34 D CA -0.586 53.448 54.000 0.056 0.000 0.829 34 D CB -0.733 40.086 40.800 0.032 0.000 0.993 34 D HN 0.021 nan 8.370 nan 0.000 0.497 35 R N 1.220 121.764 120.500 0.074 0.000 2.523 35 R HA 0.071 4.408 4.340 -0.005 0.000 0.281 35 R C -0.126 176.177 176.300 0.005 0.000 0.969 35 R CA -0.049 56.064 56.100 0.022 0.000 1.093 35 R CB 0.523 30.819 30.300 -0.007 0.000 0.917 35 R HN 0.073 nan 8.270 nan 0.000 0.408 36 V N 5.254 125.157 119.914 -0.020 0.000 2.333 36 V HA 0.415 4.532 4.120 -0.005 0.000 0.274 36 V C 0.146 176.219 176.094 -0.035 0.000 1.028 36 V CA -0.693 61.601 62.300 -0.010 0.000 0.851 36 V CB 0.870 32.693 31.823 -0.000 0.000 1.000 36 V HN 0.617 nan 8.190 nan 0.000 0.456 37 I N 5.972 126.529 120.570 -0.023 0.000 2.396 37 I HA 0.495 4.662 4.170 -0.005 0.000 0.292 37 I C 0.859 176.979 176.117 0.006 0.000 0.999 37 I CA -0.098 61.176 61.300 -0.044 0.000 1.310 37 I CB 1.972 39.946 38.000 -0.045 0.000 1.404 37 I HN 0.896 nan 8.210 nan 0.000 0.496 38 T N 2.119 116.668 114.554 -0.007 0.000 2.940 38 T HA 0.414 4.761 4.350 -0.005 0.000 0.288 38 T C -2.166 172.544 174.700 0.016 0.000 1.033 38 T CA -2.093 60.019 62.100 0.019 0.000 1.033 38 T CB 1.926 70.799 68.868 0.009 0.000 1.079 38 T HN 0.252 nan 8.240 nan 0.000 0.496 39 P HA 0.087 nan 4.420 nan 0.000 0.228 39 P C 1.205 178.503 177.300 -0.003 0.000 1.151 39 P CA 0.680 63.788 63.100 0.012 0.000 0.770 39 P CB -0.089 31.620 31.700 0.015 0.000 0.786 40 L N -1.395 119.826 121.223 -0.003 0.000 2.375 40 L HA 0.064 4.401 4.340 -0.005 0.000 0.215 40 L C 0.977 177.840 176.870 -0.012 0.000 1.108 40 L CA 0.400 55.235 54.840 -0.008 0.000 0.830 40 L CB -0.547 41.508 42.059 -0.006 0.000 0.959 40 L HN -0.020 nan 8.230 nan 0.000 0.457 41 E N 0.941 121.130 120.200 -0.018 0.000 2.338 41 E HA 0.044 4.391 4.350 -0.005 0.000 0.272 41 E C -0.671 175.922 176.600 -0.012 0.000 1.029 41 E CA -0.183 56.202 56.400 -0.025 0.000 0.872 41 E CB 0.893 30.561 29.700 -0.054 0.000 1.015 41 E HN -0.073 nan 8.360 nan 0.000 0.417 42 D N 3.403 123.803 120.400 -0.000 0.000 2.485 42 D HA 0.135 4.772 4.640 -0.005 0.000 0.229 42 D C -0.543 175.780 176.300 0.039 0.000 1.101 42 D CA -0.575 53.438 54.000 0.021 0.000 0.906 42 D CB 0.225 41.041 40.800 0.027 0.000 1.019 42 D HN 0.218 nan 8.370 nan 0.000 0.516 43 I N 2.478 123.082 120.570 0.056 0.000 2.683 43 I HA -0.014 4.153 4.170 -0.005 0.000 0.286 43 I C 0.895 177.116 176.117 0.173 0.000 1.175 43 I CA -0.147 61.220 61.300 0.112 0.000 1.429 43 I CB 0.088 38.190 38.000 0.171 0.000 1.371 43 I HN 0.442 nan 8.210 nan 0.000 0.569 44 D N 5.230 125.746 120.400 0.194 0.000 2.472 44 D HA -0.066 4.571 4.640 -0.005 0.000 0.248 44 D C 0.946 177.373 176.300 0.212 0.000 1.174 44 D CA 0.105 54.214 54.000 0.182 0.000 0.883 44 D CB 0.740 41.648 40.800 0.180 0.000 1.149 44 D HN 0.344 nan 8.370 nan 0.000 0.488 45 D N 2.893 123.389 120.400 0.161 0.000 2.144 45 D HA -0.158 4.479 4.640 -0.005 0.000 0.199 45 D C 1.179 177.564 176.300 0.141 0.000 0.984 45 D CA 0.913 55.008 54.000 0.158 0.000 0.834 45 D CB -0.058 40.802 40.800 0.100 0.000 0.955 45 D HN 0.622 nan 8.370 nan 0.000 0.465 46 D N 0.599 121.067 120.400 0.113 0.000 2.117 46 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 46 D C 1.797 178.159 176.300 0.104 0.000 0.987 46 D CA 0.939 54.993 54.000 0.090 0.000 0.829 46 D CB 0.141 40.982 40.800 0.069 0.000 0.961 46 D HN 0.204 nan 8.370 nan 0.000 0.460 47 E N -0.495 119.790 120.200 0.143 0.000 2.110 47 E HA -0.127 4.220 4.350 -0.005 0.000 0.193 47 E C 2.279 178.924 176.600 0.075 0.000 0.988 47 E CA 0.690 57.158 56.400 0.114 0.000 0.804 47 E CB 0.156 30.018 29.700 0.269 0.000 0.745 47 E HN 0.199 nan 8.360 nan 0.000 0.458 48 V N 1.357 121.399 119.914 0.213 0.000 2.261 48 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 48 V C 2.481 178.735 176.094 0.266 0.000 1.047 48 V CA 1.958 64.435 62.300 0.294 0.000 1.015 48 V CB -0.567 31.516 31.823 0.434 0.000 0.642 48 V HN 0.234 nan 8.190 nan 0.000 0.446 49 R N 0.110 120.723 120.500 0.187 0.000 2.096 49 R HA -0.206 4.131 4.340 -0.005 0.000 0.240 49 R C 2.532 178.910 176.300 0.131 0.000 1.139 49 R CA 1.925 58.118 56.100 0.155 0.000 0.952 49 R CB -0.211 30.144 30.300 0.091 0.000 0.854 49 R HN 0.450 nan 8.270 nan 0.000 0.436 50 R N -0.038 120.503 120.500 0.068 0.000 2.092 50 R HA -0.056 4.281 4.340 -0.005 0.000 0.231 50 R C 2.391 178.675 176.300 -0.028 0.000 1.119 50 R CA 1.392 57.499 56.100 0.011 0.000 0.970 50 R CB -0.282 30.005 30.300 -0.021 0.000 0.864 50 R HN 0.315 nan 8.270 nan 0.000 0.440 51 I N 0.033 120.574 120.570 -0.048 0.000 2.142 51 I HA -0.302 3.865 4.170 -0.005 0.000 0.240 51 I C 1.911 177.968 176.117 -0.101 0.000 1.078 51 I CA 1.611 62.832 61.300 -0.131 0.000 1.343 51 I CB -0.271 37.612 38.000 -0.194 0.000 1.046 51 I HN 0.060 nan 8.210 nan 0.000 0.405 52 F N 0.675 120.530 119.950 -0.159 0.000 2.134 52 F HA -0.243 4.281 4.527 -0.004 0.000 0.299 52 F C 2.604 178.305 175.800 -0.164 0.000 1.097 52 F CA 1.338 59.207 58.000 -0.220 0.000 1.264 52 F CB -0.462 38.369 39.000 -0.281 0.000 1.001 52 F HN 0.022 nan 8.300 nan 0.000 0.479 53 A N -0.311 122.554 122.820 0.075 0.000 1.933 53 A HA -0.254 4.063 4.320 -0.005 0.000 0.218 53 A C 2.053 179.605 177.584 -0.054 0.000 1.175 53 A CA 1.947 53.992 52.037 0.014 0.000 0.628 53 A CB -0.589 18.425 19.000 0.024 0.000 0.814 53 A HN 0.242 nan 8.150 nan 0.000 0.444 54 K N -0.100 120.251 120.400 -0.081 0.000 2.097 54 K HA -0.024 4.293 4.320 -0.005 0.000 0.205 54 K C 1.620 178.127 176.600 -0.155 0.000 1.050 54 K CA 1.693 57.914 56.287 -0.109 0.000 0.938 54 K CB -0.638 31.792 32.500 -0.116 0.000 0.718 54 K HN 0.193 nan 8.250 nan 0.000 0.442 55 V N 0.378 120.164 119.914 -0.214 0.000 2.427 55 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 55 V C 2.367 178.267 176.094 -0.324 0.000 1.051 55 V CA 1.967 64.084 62.300 -0.304 0.000 1.048 55 V CB -0.634 30.936 31.823 -0.422 0.000 0.666 55 V HN 0.478 nan 8.190 nan 0.000 0.456 56 S N -0.605 114.951 115.700 -0.240 0.000 2.368 56 S HA -0.279 4.187 4.470 -0.005 0.000 0.225 56 S C 2.107 176.615 174.600 -0.154 0.000 1.030 56 S CA 2.100 60.187 58.200 -0.189 0.000 0.999 56 S CB -0.257 62.887 63.200 -0.093 0.000 0.844 56 S HN 0.724 nan 8.310 nan 0.000 0.459 57 E N 0.117 120.243 120.200 -0.122 0.000 2.106 57 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 57 E C 1.952 178.488 176.600 -0.107 0.000 0.984 57 E CA 1.023 57.367 56.400 -0.094 0.000 0.806 57 E CB -0.025 29.631 29.700 -0.073 0.000 0.750 57 E HN 0.498 nan 8.360 nan 0.000 0.458 58 K N -0.527 119.792 120.400 -0.136 0.000 2.228 58 K HA -0.041 4.275 4.320 -0.005 0.000 0.202 58 K C 2.099 178.611 176.600 -0.147 0.000 1.051 58 K CA 1.509 57.719 56.287 -0.127 0.000 0.960 58 K CB 0.166 32.589 32.500 -0.128 0.000 0.743 58 K HN 0.208 nan 8.250 nan 0.000 0.458 59 T N -3.568 110.855 114.554 -0.218 0.000 3.037 59 T HA 0.171 4.518 4.350 -0.005 0.000 0.251 59 T C 1.513 176.116 174.700 -0.163 0.000 1.079 59 T CA 0.433 62.388 62.100 -0.241 0.000 1.067 59 T CB 0.504 69.065 68.868 -0.512 0.000 0.948 59 T HN 0.274 nan 8.240 nan 0.000 0.496 60 G N 1.873 110.590 108.800 -0.138 0.000 2.168 60 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.263 60 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.263 60 G C 0.041 174.891 174.900 -0.084 0.000 0.977 60 G CA 0.173 45.220 45.100 -0.089 0.000 0.659 60 G HN 0.586 nan 8.290 nan 0.000 0.533 61 K N 0.805 121.126 120.400 -0.132 0.000 2.218 61 K HA 0.237 4.554 4.320 -0.005 0.000 0.276 61 K C 0.441 177.001 176.600 -0.065 0.000 1.022 61 K CA -0.819 55.411 56.287 -0.095 0.000 0.946 61 K CB 0.722 33.137 32.500 -0.142 0.000 1.000 61 K HN 0.289 nan 8.250 nan 0.000 0.468 62 N N 1.841 120.534 118.700 -0.011 0.000 2.492 62 N HA -0.068 4.668 4.740 -0.005 0.000 0.262 62 N C 0.954 176.489 175.510 0.043 0.000 1.202 62 N CA 0.158 53.219 53.050 0.019 0.000 0.926 62 N CB 1.114 39.626 38.487 0.041 0.000 1.078 62 N HN 0.265 nan 8.380 nan 0.000 0.454 63 V N 4.286 124.239 119.914 0.064 0.000 2.407 63 V HA -0.219 3.898 4.120 -0.005 0.000 0.248 63 V C 1.685 177.913 176.094 0.223 0.000 1.055 63 V CA 1.680 64.050 62.300 0.118 0.000 1.049 63 V CB -0.522 31.391 31.823 0.150 0.000 0.662 63 V HN 0.644 nan 8.190 nan 0.000 0.455 64 N N 0.250 119.075 118.700 0.208 0.000 2.166 64 N HA -0.205 4.532 4.740 -0.005 0.000 0.186 64 N C 1.811 177.458 175.510 0.228 0.000 1.019 64 N CA 1.841 55.035 53.050 0.241 0.000 0.856 64 N CB -0.349 38.239 38.487 0.168 0.000 0.993 64 N HN 0.765 nan 8.380 nan 0.000 0.426 65 E N 0.781 121.077 120.200 0.160 0.000 2.077 65 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 65 E C 1.922 178.620 176.600 0.162 0.000 0.989 65 E CA 0.788 57.272 56.400 0.140 0.000 0.800 65 E CB -0.087 29.671 29.700 0.097 0.000 0.746 65 E HN 0.290 nan 8.360 nan 0.000 0.452 66 I N -0.251 120.403 120.570 0.140 0.000 2.163 66 I HA -0.270 3.897 4.170 -0.005 0.000 0.243 66 I C 2.122 178.330 176.117 0.153 0.000 1.085 66 I CA 1.434 62.807 61.300 0.122 0.000 1.347 66 I CB -0.468 37.533 38.000 0.002 0.000 1.044 66 I HN 0.299 nan 8.210 nan 0.000 0.408 67 W N 0.800 122.212 121.300 0.188 0.000 2.358 67 W HA -0.221 4.438 4.660 -0.003 0.000 0.303 67 W C 2.888 179.512 176.519 0.175 0.000 1.208 67 W CA 0.765 58.179 57.345 0.115 0.000 1.274 67 W CB -0.227 29.217 29.460 -0.027 0.000 1.138 67 W HN 0.006 nan 8.180 nan 0.000 0.515 68 R N 1.113 121.838 120.500 0.374 0.000 2.080 68 R HA -0.230 4.107 4.340 -0.005 0.000 0.236 68 R C 1.950 178.383 176.300 0.221 0.000 1.137 68 R CA 2.243 58.500 56.100 0.261 0.000 0.943 68 R CB -0.874 29.538 30.300 0.186 0.000 0.846 68 R HN 0.060 nan 8.270 nan 0.000 0.431 69 E N -0.605 119.707 120.200 0.186 0.000 2.110 69 E HA -0.091 4.255 4.350 -0.005 0.000 0.193 69 E C 1.868 178.557 176.600 0.149 0.000 0.988 69 E CA 1.407 57.886 56.400 0.132 0.000 0.804 69 E CB -0.201 29.552 29.700 0.089 0.000 0.745 69 E HN 0.188 nan 8.360 nan 0.000 0.458 70 V N 0.201 120.235 119.914 0.199 0.000 2.343 70 V HA -0.218 3.899 4.120 -0.005 0.000 0.247 70 V C 2.259 178.596 176.094 0.406 0.000 1.051 70 V CA 1.946 64.393 62.300 0.245 0.000 1.036 70 V CB -1.119 30.810 31.823 0.176 0.000 0.654 70 V HN 0.503 nan 8.190 nan 0.000 0.451 71 G N -0.432 108.662 108.800 0.490 0.000 2.459 71 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.217 71 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.217 71 G C 1.729 176.739 174.900 0.184 0.000 1.183 71 G CA 0.901 46.181 45.100 0.301 0.000 0.776 71 G HN 0.410 nan 8.290 nan 0.000 0.552 72 R N -0.165 120.427 120.500 0.153 0.000 2.094 72 R HA -0.088 4.248 4.340 -0.005 0.000 0.239 72 R C 2.839 179.209 176.300 0.116 0.000 1.137 72 R CA 1.780 57.948 56.100 0.113 0.000 0.943 72 R CB -0.299 30.054 30.300 0.088 0.000 0.850 72 R HN 0.400 nan 8.270 nan 0.000 0.433 73 Q N -0.281 119.585 119.800 0.110 0.000 2.311 73 Q HA -0.062 4.274 4.340 -0.005 0.000 0.203 73 Q C 1.519 177.555 176.000 0.060 0.000 0.954 73 Q CA 0.586 56.428 55.803 0.066 0.000 0.885 73 Q CB -0.015 28.743 28.738 0.033 0.000 0.963 73 Q HN 0.266 nan 8.270 nan 0.000 0.471 74 N N 0.929 119.709 118.700 0.133 0.000 2.223 74 N HA -0.110 4.627 4.740 -0.005 0.000 0.185 74 N C 1.571 177.046 175.510 -0.058 0.000 1.016 74 N CA 0.760 53.834 53.050 0.040 0.000 0.863 74 N CB -0.006 38.683 38.487 0.337 0.000 0.983 74 N HN 0.176 nan 8.380 nan 0.000 0.429 75 I N 0.971 121.657 120.570 0.194 0.000 2.226 75 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 75 I C 2.221 178.342 176.117 0.007 0.000 1.100 75 I CA 1.054 62.533 61.300 0.297 0.000 1.374 75 I CB -0.966 37.196 38.000 0.270 0.000 1.057 75 I HN 0.265 nan 8.210 nan 0.000 0.413 76 K N 0.692 121.061 120.400 -0.051 0.000 2.057 76 K HA -0.174 4.143 4.320 -0.005 0.000 0.207 76 K C 2.059 178.557 176.600 -0.169 0.000 1.049 76 K CA 1.976 58.188 56.287 -0.125 0.000 0.931 76 K CB 0.031 32.501 32.500 -0.050 0.000 0.714 76 K HN 0.254 nan 8.250 nan 0.000 0.440 77 T N 0.882 115.336 114.554 -0.166 0.000 2.674 77 T HA -0.132 4.215 4.350 -0.005 0.000 0.265 77 T C 1.547 176.193 174.700 -0.089 0.000 1.039 77 T CA 1.610 63.596 62.100 -0.191 0.000 1.150 77 T CB -0.380 68.326 68.868 -0.269 0.000 0.864 77 T HN 0.131 nan 8.240 nan 0.000 0.427 78 F N 2.210 122.213 119.950 0.088 0.000 2.126 78 F HA -0.130 4.393 4.527 -0.005 0.000 0.299 78 F C 2.939 178.732 175.800 -0.013 0.000 1.096 78 F CA 1.103 59.212 58.000 0.183 0.000 1.255 78 F CB -1.300 37.979 39.000 0.464 0.000 0.997 78 F HN 0.232 nan 8.300 nan 0.000 0.479 79 S N -0.325 115.094 115.700 -0.469 0.000 2.402 79 S HA -0.183 4.284 4.470 -0.005 0.000 0.229 79 S C 1.732 176.090 174.600 -0.404 0.000 1.021 79 S CA 1.430 58.883 58.200 -1.246 0.000 0.974 79 S CB -0.593 61.490 63.200 -1.861 0.000 0.800 79 S HN 0.549 nan 8.310 nan 0.000 0.484 80 E N -0.513 119.574 120.200 -0.188 0.000 2.122 80 E HA -0.009 4.338 4.350 -0.005 0.000 0.190 80 E C 1.747 178.385 176.600 0.063 0.000 0.977 80 E CA 0.604 56.966 56.400 -0.064 0.000 0.820 80 E CB -0.170 29.473 29.700 -0.096 0.000 0.770 80 E HN 0.592 nan 8.360 nan 0.000 0.462 81 W N 1.003 122.209 121.300 -0.156 0.000 2.418 81 W HA 0.028 4.685 4.660 -0.005 0.000 0.319 81 W C 0.387 176.927 176.519 0.034 0.000 1.183 81 W CA 0.762 57.978 57.345 -0.215 0.000 1.327 81 W CB -0.404 28.662 29.460 -0.657 0.000 1.163 81 W HN -0.126 nan 8.180 nan 0.000 0.479 82 F N 1.877 122.090 119.950 0.439 0.000 2.573 82 F HA 0.141 4.664 4.527 -0.006 0.000 0.349 82 F C -1.460 174.577 175.800 0.394 0.000 1.213 82 F CA -1.775 56.435 58.000 0.349 0.000 1.300 82 F CB 0.020 39.315 39.000 0.492 0.000 1.661 82 F HN -0.182 nan 8.300 nan 0.000 0.616 83 P HA -0.179 nan 4.420 nan 0.000 0.225 83 P C 1.647 179.168 177.300 0.367 0.000 1.148 83 P CA 1.052 64.349 63.100 0.329 0.000 0.779 83 P CB 0.064 31.882 31.700 0.197 0.000 0.780 84 S N -1.855 113.988 115.700 0.238 0.000 2.423 84 S HA -0.181 4.286 4.470 -0.005 0.000 0.231 84 S C 1.820 176.443 174.600 0.038 0.000 1.014 84 S CA 0.749 58.979 58.200 0.051 0.000 0.965 84 S CB -1.612 61.495 63.200 -0.155 0.000 0.785 84 S HN 0.160 nan 8.310 nan 0.000 0.495 85 Y N 0.175 120.628 120.300 0.255 0.000 2.509 85 Y HA 0.220 4.768 4.550 -0.005 0.000 0.293 85 Y C 1.441 177.418 175.900 0.130 0.000 1.133 85 Y CA 0.649 58.812 58.100 0.105 0.000 1.283 85 Y CB -0.233 38.207 38.460 -0.033 0.000 1.001 85 Y HN 0.319 nan 8.280 nan 0.000 0.555 86 F N -1.161 119.032 119.950 0.405 0.000 2.694 86 F HA 0.353 4.877 4.527 -0.005 0.000 0.292 86 F C 1.508 177.517 175.800 0.349 0.000 1.121 86 F CA -0.315 57.910 58.000 0.375 0.000 1.352 86 F CB -0.220 38.820 39.000 0.067 0.000 1.107 86 F HN -0.230 nan 8.300 nan 0.000 0.597 87 A N 0.673 123.742 122.820 0.415 0.000 2.546 87 A HA 0.384 4.701 4.320 -0.005 0.000 0.243 87 A C 1.517 179.245 177.584 0.240 0.000 1.063 87 A CA 0.580 52.786 52.037 0.282 0.000 0.757 87 A CB -0.854 18.261 19.000 0.192 0.000 0.991 87 A HN 0.907 nan 8.150 nan 0.000 0.503 88 G N 1.851 110.777 108.800 0.209 0.000 2.258 88 G HA2 -0.258 3.698 3.960 -0.005 0.000 0.274 88 G HA3 -0.258 3.698 3.960 -0.005 0.000 0.274 88 G C 0.279 175.288 174.900 0.180 0.000 1.021 88 G CA 1.010 46.207 45.100 0.162 0.000 0.798 88 G HN 0.974 nan 8.290 nan 0.000 0.507 89 R N -1.222 119.446 120.500 0.280 0.000 2.740 89 R HA 0.682 5.019 4.340 -0.005 0.000 0.282 89 R C 0.366 176.826 176.300 0.265 0.000 0.969 89 R CA -0.989 55.269 56.100 0.264 0.000 0.918 89 R CB 1.152 31.657 30.300 0.342 0.000 1.175 89 R HN 0.205 nan 8.270 nan 0.000 0.464 90 R N 0.945 121.469 120.500 0.040 0.000 2.607 90 R HA 0.193 4.530 4.340 -0.005 0.000 0.261 90 R C 1.021 177.030 176.300 -0.485 0.000 1.051 90 R CA -0.554 55.479 56.100 -0.111 0.000 1.110 90 R CB 0.477 30.712 30.300 -0.108 0.000 1.158 90 R HN 0.420 nan 8.270 nan 0.000 0.543 91 L N 1.674 122.537 121.223 -0.601 0.000 2.013 91 L HA -0.195 4.142 4.340 -0.005 0.000 0.212 91 L C 1.581 178.338 176.870 -0.187 0.000 1.073 91 L CA 1.854 56.325 54.840 -0.615 0.000 0.753 91 L CB -0.381 41.632 42.059 -0.078 0.000 0.890 91 L HN 0.580 nan 8.230 nan 0.000 0.432 92 V N 0.070 119.851 119.914 -0.222 0.000 2.287 92 V HA -0.324 3.793 4.120 -0.005 0.000 0.248 92 V C 2.429 178.466 176.094 -0.095 0.000 1.053 92 V CA 1.977 64.126 62.300 -0.252 0.000 1.027 92 V CB -1.194 30.203 31.823 -0.710 0.000 0.646 92 V HN 0.500 nan 8.190 nan 0.000 0.447 93 N N -0.001 118.627 118.700 -0.119 0.000 2.043 93 N HA -0.196 4.541 4.740 -0.005 0.000 0.193 93 N C 1.660 177.175 175.510 0.008 0.000 1.037 93 N CA 1.850 54.879 53.050 -0.035 0.000 0.851 93 N CB -0.627 37.850 38.487 -0.016 0.000 1.027 93 N HN 0.531 nan 8.380 nan 0.000 0.422 94 F N 1.535 121.378 119.950 -0.179 0.000 2.095 94 F HA -0.085 4.439 4.527 -0.005 0.000 0.298 94 F C 2.116 177.877 175.800 -0.065 0.000 1.104 94 F CA 1.202 59.122 58.000 -0.134 0.000 1.232 94 F CB -0.391 38.453 39.000 -0.259 0.000 0.987 94 F HN -0.027 nan 8.300 nan 0.000 0.475 95 L N -0.510 120.736 121.223 0.038 0.000 2.046 95 L HA -0.255 4.081 4.340 -0.005 0.000 0.208 95 L C 2.450 179.298 176.870 -0.038 0.000 1.077 95 L CA 1.002 55.847 54.840 0.009 0.000 0.747 95 L CB -0.619 41.537 42.059 0.163 0.000 0.896 95 L HN 0.200 nan 8.230 nan 0.000 0.432 96 M N -0.439 119.161 119.600 -0.001 0.000 2.460 96 M HA -0.154 4.322 4.480 -0.005 0.000 0.263 96 M C 2.142 178.414 176.300 -0.046 0.000 1.071 96 M CA 1.466 56.767 55.300 0.003 0.000 1.096 96 M CB -0.602 32.022 32.600 0.040 0.000 1.408 96 M HN 0.478 nan 8.290 nan 0.000 0.463 97 M N -2.691 116.846 119.600 -0.104 0.000 2.465 97 M HA 0.084 4.560 4.480 -0.005 0.000 0.249 97 M C 1.532 177.743 176.300 -0.148 0.000 1.130 97 M CA 0.447 55.681 55.300 -0.111 0.000 1.067 97 M CB -0.051 32.491 32.600 -0.097 0.000 1.394 97 M HN -0.088 nan 8.290 nan 0.000 0.483 98 M N 1.662 121.136 119.600 -0.210 0.000 2.106 98 M HA -0.193 4.283 4.480 -0.005 0.000 0.259 98 M C 1.537 177.830 176.300 -0.011 0.000 1.068 98 M CA 2.006 57.209 55.300 -0.161 0.000 1.100 98 M CB -1.382 31.090 32.600 -0.213 0.000 1.351 98 M HN 0.473 nan 8.290 nan 0.000 0.404 99 D N 0.231 120.596 120.400 -0.057 0.000 2.092 99 D HA -0.230 4.407 4.640 -0.005 0.000 0.193 99 D C 1.950 178.256 176.300 0.010 0.000 0.994 99 D CA 1.912 55.892 54.000 -0.034 0.000 0.828 99 D CB -0.101 40.677 40.800 -0.036 0.000 0.963 99 D HN 0.576 nan 8.370 nan 0.000 0.450 100 E N -0.277 119.917 120.200 -0.011 0.000 2.077 100 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 100 E C 2.105 178.698 176.600 -0.012 0.000 0.989 100 E CA 1.167 57.561 56.400 -0.011 0.000 0.800 100 E CB -0.121 29.567 29.700 -0.019 0.000 0.746 100 E HN 0.197 nan 8.360 nan 0.000 0.452 101 V N 1.061 120.957 119.914 -0.030 0.000 2.343 101 V HA -0.245 3.872 4.120 -0.005 0.000 0.247 101 V C 2.017 178.017 176.094 -0.157 0.000 1.051 101 V CA 2.368 64.601 62.300 -0.113 0.000 1.036 101 V CB -0.744 30.915 31.823 -0.273 0.000 0.654 101 V HN 0.402 nan 8.190 nan 0.000 0.451 102 H N -0.651 118.330 119.070 -0.149 0.000 2.428 102 H HA 0.025 4.579 4.556 -0.004 0.000 0.296 102 H C 2.101 177.392 175.328 -0.062 0.000 1.062 102 H CA 1.208 57.193 56.048 -0.105 0.000 1.350 102 H CB -0.272 29.450 29.762 -0.066 0.000 1.403 102 H HN 0.285 nan 8.280 nan 0.000 0.533 103 L N 0.038 121.298 121.223 0.061 0.000 2.046 103 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 103 L C 2.271 179.136 176.870 -0.010 0.000 1.077 103 L CA 1.342 56.195 54.840 0.022 0.000 0.747 103 L CB -0.414 41.652 42.059 0.011 0.000 0.896 103 L HN 0.342 nan 8.230 nan 0.000 0.432 104 Q N -0.053 119.729 119.800 -0.030 0.000 2.084 104 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 104 Q C 2.319 178.280 176.000 -0.065 0.000 0.978 104 Q CA 1.312 57.089 55.803 -0.044 0.000 0.844 104 Q CB -0.104 28.607 28.738 -0.045 0.000 0.898 104 Q HN 0.517 nan 8.270 nan 0.000 0.426 105 L N 0.062 121.222 121.223 -0.105 0.000 2.376 105 L HA -0.063 4.274 4.340 -0.005 0.000 0.219 105 L C 1.922 178.747 176.870 -0.076 0.000 1.133 105 L CA 1.194 55.954 54.840 -0.132 0.000 0.816 105 L CB -0.180 41.732 42.059 -0.245 0.000 0.933 105 L HN 0.339 nan 8.230 nan 0.000 0.449 106 T N -5.307 109.224 114.554 -0.038 0.000 3.085 106 T HA 0.061 4.408 4.350 -0.005 0.000 0.264 106 T C 1.398 176.096 174.700 -0.003 0.000 1.019 106 T CA -0.327 61.769 62.100 -0.007 0.000 0.910 106 T CB 0.334 69.218 68.868 0.027 0.000 1.059 106 T HN -0.055 nan 8.240 nan 0.000 0.542 107 K N 2.046 122.438 120.400 -0.013 0.000 2.281 107 K HA 0.002 4.319 4.320 -0.005 0.000 0.203 107 K C 2.095 178.692 176.600 -0.006 0.000 1.046 107 K CA 1.492 57.773 56.287 -0.009 0.000 0.938 107 K CB -0.255 32.235 32.500 -0.016 0.000 0.737 107 K HN 0.535 nan 8.250 nan 0.000 0.458 108 M N -0.457 119.138 119.600 -0.009 0.000 2.461 108 M HA 0.155 4.632 4.480 -0.005 0.000 0.255 108 M C -0.181 176.118 176.300 -0.001 0.000 1.137 108 M CA 0.390 55.686 55.300 -0.007 0.000 1.086 108 M CB -0.109 32.484 32.600 -0.012 0.000 1.356 108 M HN -0.207 nan 8.290 nan 0.000 0.487 109 I N 3.933 124.505 120.570 0.003 0.000 2.742 109 I HA 0.010 4.177 4.170 -0.005 0.000 0.287 109 I C 0.358 176.483 176.117 0.013 0.000 1.186 109 I CA 0.383 61.689 61.300 0.011 0.000 1.417 109 I CB -0.425 37.587 38.000 0.019 0.000 1.377 109 I HN 0.277 nan 8.210 nan 0.000 0.556 110 K N 4.916 125.323 120.400 0.013 0.000 2.416 110 K HA 0.312 4.628 4.320 -0.005 0.000 0.283 110 K C 0.671 177.282 176.600 0.018 0.000 1.037 110 K CA 0.228 56.523 56.287 0.013 0.000 0.995 110 K CB 0.309 32.816 32.500 0.011 0.000 0.938 110 K HN 0.948 nan 8.250 nan 0.000 0.475 111 G N 1.823 110.634 108.800 0.019 0.000 2.894 111 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.263 111 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.263 111 G C -0.153 174.765 174.900 0.030 0.000 1.013 111 G CA -0.365 44.749 45.100 0.023 0.000 1.226 111 G HN 0.710 nan 8.290 nan 0.000 0.563 112 A N 1.981 124.820 122.820 0.032 0.000 3.094 112 A HA 0.722 5.039 4.320 -0.005 0.000 0.288 112 A C 1.009 178.623 177.584 0.050 0.000 1.519 112 A CA 0.701 52.758 52.037 0.035 0.000 1.227 112 A CB 0.350 19.365 19.000 0.025 0.000 1.175 112 A HN 1.533 nan 8.150 nan 0.000 0.568 113 T N 2.870 117.462 114.554 0.064 0.000 3.438 113 T HA 0.391 4.738 4.350 -0.005 0.000 0.244 113 T C -2.492 172.270 174.700 0.103 0.000 1.269 113 T CA -1.299 60.859 62.100 0.098 0.000 1.371 113 T CB -0.437 68.493 68.868 0.104 0.000 1.002 113 T HN 0.460 nan 8.240 nan 0.000 0.637 114 P HA 0.517 nan 4.420 nan 0.000 0.284 114 P C -0.187 177.168 177.300 0.091 0.000 1.253 114 P CA -0.448 62.705 63.100 0.088 0.000 0.800 114 P CB 0.922 32.664 31.700 0.070 0.000 0.961 115 A N 4.189 127.082 122.820 0.122 0.000 2.520 115 A HA 0.217 4.534 4.320 -0.005 0.000 0.235 115 A C 0.475 178.096 177.584 0.062 0.000 1.065 115 A CA 0.062 52.172 52.037 0.122 0.000 0.764 115 A CB -0.105 19.045 19.000 0.250 0.000 1.002 115 A HN 0.431 nan 8.150 nan 0.000 0.502 116 R N 0.872 121.381 120.500 0.014 0.000 2.664 116 R HA 0.580 4.917 4.340 -0.005 0.000 0.286 116 R C -0.730 175.560 176.300 -0.015 0.000 0.967 116 R CA -0.602 55.485 56.100 -0.021 0.000 0.933 116 R CB 1.079 31.344 30.300 -0.058 0.000 1.146 116 R HN 0.682 nan 8.270 nan 0.000 0.468 117 L N 3.017 124.214 121.223 -0.043 0.000 3.193 117 L HA 0.426 4.763 4.340 -0.005 0.000 0.305 117 L C -0.027 176.838 176.870 -0.009 0.000 1.299 117 L CA -0.192 54.633 54.840 -0.026 0.000 0.904 117 L CB 0.398 42.396 42.059 -0.102 0.000 1.331 117 L HN 0.429 nan 8.230 nan 0.000 0.588 118 I N 1.535 122.093 120.570 -0.020 0.000 2.668 118 I HA 0.100 4.267 4.170 -0.005 0.000 0.285 118 I C 0.875 176.995 176.117 0.005 0.000 1.168 118 I CA 0.430 61.719 61.300 -0.018 0.000 1.424 118 I CB 0.707 38.686 38.000 -0.035 0.000 1.377 118 I HN 0.279 nan 8.210 nan 0.000 0.560 119 A N 7.823 130.648 122.820 0.008 0.000 2.340 119 A HA 0.854 5.171 4.320 -0.005 0.000 0.331 119 A C -0.586 176.990 177.584 -0.012 0.000 1.140 119 A CA -0.674 51.378 52.037 0.026 0.000 0.801 119 A CB 1.279 20.316 19.000 0.061 0.000 1.234 119 A HN 0.777 nan 8.150 nan 0.000 0.469 120 K N 0.872 121.256 120.400 -0.028 0.000 2.527 120 K HA 0.664 4.981 4.320 -0.005 0.000 0.260 120 K C -3.355 173.150 176.600 -0.159 0.000 0.937 120 K CA -1.919 54.307 56.287 -0.102 0.000 0.826 120 K CB 1.897 34.344 32.500 -0.087 0.000 1.359 120 K HN 0.271 nan 8.250 nan 0.000 0.434 121 P HA -0.029 nan 4.420 nan 0.000 0.271 121 P C 0.290 177.439 177.300 -0.252 0.000 1.216 121 P CA -0.581 62.190 63.100 -0.549 0.000 0.771 121 P CB 0.972 31.994 31.700 -1.130 0.000 0.864 122 V N -0.468 119.378 119.914 -0.114 0.000 3.451 122 V HA 0.763 4.880 4.120 -0.005 0.000 0.288 122 V C 0.167 176.251 176.094 -0.016 0.000 1.502 122 V CA 0.415 62.686 62.300 -0.048 0.000 1.026 122 V CB -0.204 31.617 31.823 -0.002 0.000 0.840 122 V HN 0.589 nan 8.190 nan 0.000 0.437 123 A N 1.036 123.860 122.820 0.006 0.000 2.564 123 A HA 0.586 4.903 4.320 -0.005 0.000 0.291 123 A C 0.546 178.194 177.584 0.106 0.000 1.102 123 A CA -0.071 51.983 52.037 0.028 0.000 0.660 123 A CB 0.901 19.941 19.000 0.066 0.000 1.283 123 A HN 0.223 nan 8.150 nan 0.000 0.430 124 K N -0.281 120.159 120.400 0.067 0.000 2.209 124 K HA -0.126 4.191 4.320 -0.005 0.000 0.204 124 K C 0.132 176.813 176.600 0.135 0.000 1.048 124 K CA 2.020 58.369 56.287 0.103 0.000 0.940 124 K CB -0.118 32.400 32.500 0.029 0.000 0.729 124 K HN 0.597 nan 8.250 nan 0.000 0.451 125 D N 0.062 120.551 120.400 0.148 0.000 2.535 125 D HA 0.294 4.931 4.640 -0.005 0.000 0.229 125 D C -0.406 176.083 176.300 0.316 0.000 1.238 125 D CA -0.529 53.563 54.000 0.153 0.000 0.824 125 D CB 0.678 41.544 40.800 0.111 0.000 1.045 125 D HN 0.272 nan 8.370 nan 0.000 0.500 126 A N 0.569 123.612 122.820 0.372 0.000 2.574 126 A HA 0.689 5.006 4.320 -0.005 0.000 0.297 126 A C -0.878 176.942 177.584 0.393 0.000 1.062 126 A CA -1.023 51.235 52.037 0.369 0.000 0.686 126 A CB 1.293 20.400 19.000 0.177 0.000 1.285 126 A HN 0.337 nan 8.150 nan 0.000 0.403 127 I N -1.834 118.960 120.570 0.373 0.000 2.846 127 I HA 0.787 4.954 4.170 -0.005 0.000 0.307 127 I C -0.522 175.675 176.117 0.133 0.000 1.053 127 I CA -0.684 60.762 61.300 0.244 0.000 1.050 127 I CB 2.210 40.409 38.000 0.332 0.000 1.239 127 I HN 0.611 nan 8.210 nan 0.000 0.439 128 E N 4.071 124.317 120.200 0.076 0.000 2.166 128 E HA 0.511 4.858 4.350 -0.005 0.000 0.275 128 E C -1.272 175.374 176.600 0.075 0.000 0.941 128 E CA -0.800 55.638 56.400 0.063 0.000 0.784 128 E CB 2.454 32.173 29.700 0.032 0.000 1.115 128 E HN 0.556 nan 8.360 nan 0.000 0.399 129 M N 2.837 122.503 119.600 0.111 0.000 2.243 129 M HA 0.245 4.721 4.480 -0.005 0.000 0.324 129 M C -1.171 175.216 176.300 0.144 0.000 1.031 129 M CA -0.392 54.997 55.300 0.148 0.000 0.949 129 M CB 1.426 34.166 32.600 0.234 0.000 1.615 129 M HN 0.402 nan 8.290 nan 0.000 0.430 130 E N 3.746 123.983 120.200 0.061 0.000 2.155 130 E HA 0.168 4.515 4.350 -0.005 0.000 0.264 130 E C -1.994 174.558 176.600 -0.082 0.000 0.886 130 E CA -0.625 55.764 56.400 -0.019 0.000 0.752 130 E CB 1.147 30.820 29.700 -0.045 0.000 1.133 130 E HN 0.637 nan 8.360 nan 0.000 0.414 131 Y N 5.210 125.254 120.300 -0.427 0.000 2.436 131 Y HA 0.359 4.907 4.550 -0.003 0.000 0.343 131 Y C -1.408 174.333 175.900 -0.265 0.000 1.008 131 Y CA -0.513 57.260 58.100 -0.545 0.000 1.241 131 Y CB 0.550 38.251 38.460 -1.266 0.000 1.153 131 Y HN 0.193 nan 8.280 nan 0.000 0.521 132 V N 6.721 126.389 119.914 -0.410 0.000 2.487 132 V HA 0.735 4.851 4.120 -0.005 0.000 0.298 132 V C -0.618 175.256 176.094 -0.367 0.000 1.028 132 V CA -0.169 61.891 62.300 -0.400 0.000 0.860 132 V CB 1.230 32.921 31.823 -0.220 0.000 0.991 132 V HN 0.911 nan 8.190 nan 0.000 0.427 133 S N 3.280 118.784 115.700 -0.327 0.000 2.636 133 S HA 0.493 4.960 4.470 -0.005 0.000 0.268 133 S C -0.137 174.473 174.600 0.016 0.000 1.159 133 S CA -0.899 57.242 58.200 -0.098 0.000 0.815 133 S CB 1.930 65.046 63.200 -0.140 0.000 1.130 133 S HN 0.475 nan 8.310 nan 0.000 0.471 134 K N -0.073 120.333 120.400 0.010 0.000 2.418 134 K HA 0.246 4.563 4.320 -0.005 0.000 0.195 134 K C 1.756 178.278 176.600 -0.130 0.000 1.035 134 K CA 0.306 56.508 56.287 -0.141 0.000 1.003 134 K CB -0.014 32.394 32.500 -0.152 0.000 0.793 134 K HN 0.424 nan 8.250 nan 0.000 0.494 135 R N 0.311 120.761 120.500 -0.083 0.000 2.282 135 R HA 0.087 4.424 4.340 -0.005 0.000 0.195 135 R C 0.025 176.224 176.300 -0.168 0.000 0.909 135 R CA 0.012 56.058 56.100 -0.091 0.000 1.039 135 R CB 0.271 30.558 30.300 -0.021 0.000 1.015 135 R HN -0.028 nan 8.270 nan 0.000 0.513 136 K N 1.441 121.714 120.400 -0.212 0.000 3.257 136 K HA -0.168 4.149 4.320 -0.005 0.000 0.270 136 K C -0.662 175.684 176.600 -0.424 0.000 0.984 136 K CA 0.468 56.478 56.287 -0.461 0.000 0.739 136 K CB -0.853 31.320 32.500 -0.546 0.000 1.351 136 K HN 0.212 nan 8.250 nan 0.000 0.463 137 M N 2.366 121.931 119.600 -0.060 0.000 3.590 137 M HA 0.106 4.583 4.480 -0.005 0.000 0.214 137 M C 0.562 176.891 176.300 0.048 0.000 1.306 137 M CA -0.364 54.810 55.300 -0.209 0.000 1.479 137 M CB 0.073 32.484 32.600 -0.314 0.000 1.083 137 M HN 0.243 nan 8.290 nan 0.000 0.617 138 Y N 0.237 120.606 120.300 0.115 0.000 2.128 138 Y HA -0.274 4.273 4.550 -0.005 0.000 0.284 138 Y C 2.085 178.090 175.900 0.175 0.000 1.154 138 Y CA 0.546 58.760 58.100 0.188 0.000 1.149 138 Y CB 0.008 38.560 38.460 0.153 0.000 0.976 138 Y HN 0.513 nan 8.280 nan 0.000 0.505 139 D N -0.768 119.802 120.400 0.283 0.000 2.144 139 D HA -0.183 4.454 4.640 -0.005 0.000 0.200 139 D C 1.762 178.223 176.300 0.268 0.000 0.978 139 D CA 1.078 55.229 54.000 0.252 0.000 0.833 139 D CB -0.365 40.587 40.800 0.254 0.000 0.961 139 D HN 0.336 nan 8.370 nan 0.000 0.470 140 Y N 1.242 121.592 120.300 0.083 0.000 2.114 140 Y HA -0.264 4.282 4.550 -0.006 0.000 0.284 140 Y C 2.138 178.102 175.900 0.107 0.000 1.143 140 Y CA 1.131 59.288 58.100 0.095 0.000 1.135 140 Y CB -0.852 37.530 38.460 -0.131 0.000 0.980 140 Y HN -0.111 nan 8.280 nan 0.000 0.499 141 F N 0.368 120.215 119.950 -0.171 0.000 2.065 141 F HA -0.301 4.224 4.527 -0.004 0.000 0.298 141 F C 2.030 177.756 175.800 -0.124 0.000 1.112 141 F CA 2.143 59.975 58.000 -0.279 0.000 1.212 141 F CB -0.835 37.952 39.000 -0.356 0.000 0.975 141 F HN 0.077 nan 8.300 nan 0.000 0.476 142 L N -0.162 120.985 121.223 -0.126 0.000 2.083 142 L HA -0.129 4.208 4.340 -0.005 0.000 0.209 142 L C 2.822 179.610 176.870 -0.137 0.000 1.083 142 L CA 1.265 55.989 54.840 -0.194 0.000 0.752 142 L CB -1.612 40.452 42.059 0.009 0.000 0.899 142 L HN 0.374 nan 8.230 nan 0.000 0.433 143 G N 0.123 108.902 108.800 -0.035 0.000 2.422 143 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.218 143 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.218 143 G C 1.649 176.533 174.900 -0.027 0.000 1.146 143 G CA 0.492 45.601 45.100 0.015 0.000 0.769 143 G HN 0.220 nan 8.290 nan 0.000 0.547 144 L N 0.026 121.171 121.223 -0.129 0.000 2.083 144 L HA -0.016 4.320 4.340 -0.005 0.000 0.209 144 L C 2.833 179.681 176.870 -0.036 0.000 1.083 144 L CA 0.649 55.440 54.840 -0.083 0.000 0.752 144 L CB -0.291 41.652 42.059 -0.193 0.000 0.899 144 L HN 0.210 nan 8.230 nan 0.000 0.433 145 I N -0.334 120.126 120.570 -0.185 0.000 2.179 145 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 145 I C 2.411 178.516 176.117 -0.020 0.000 1.088 145 I CA 1.398 62.616 61.300 -0.136 0.000 1.357 145 I CB -0.314 37.506 38.000 -0.300 0.000 1.051 145 I HN 0.278 nan 8.210 nan 0.000 0.409 146 E N 0.783 120.967 120.200 -0.028 0.000 2.110 146 E HA -0.173 4.173 4.350 -0.005 0.000 0.193 146 E C 2.304 178.949 176.600 0.074 0.000 0.988 146 E CA 1.208 57.620 56.400 0.020 0.000 0.804 146 E CB -0.363 29.346 29.700 0.015 0.000 0.745 146 E HN 0.612 nan 8.360 nan 0.000 0.458 147 G N 0.631 109.488 108.800 0.096 0.000 2.422 147 G HA2 -0.246 3.710 3.960 -0.005 0.000 0.218 147 G HA3 -0.246 3.710 3.960 -0.005 0.000 0.218 147 G C 1.689 176.716 174.900 0.212 0.000 1.146 147 G CA 0.795 45.981 45.100 0.142 0.000 0.769 147 G HN 0.148 nan 8.290 nan 0.000 0.547 148 S N 0.414 116.263 115.700 0.248 0.000 2.355 148 S HA -0.114 4.353 4.470 -0.005 0.000 0.222 148 S C 2.576 177.424 174.600 0.415 0.000 1.031 148 S CA 1.330 59.758 58.200 0.380 0.000 0.993 148 S CB -0.342 63.107 63.200 0.415 0.000 0.859 148 S HN 0.450 nan 8.310 nan 0.000 0.453 149 S N 1.641 117.492 115.700 0.252 0.000 2.370 149 S HA -0.222 4.245 4.470 -0.005 0.000 0.226 149 S C 1.896 176.608 174.600 0.187 0.000 1.033 149 S CA 1.939 60.257 58.200 0.197 0.000 1.011 149 S CB -0.328 62.924 63.200 0.088 0.000 0.852 149 S HN 0.448 nan 8.310 nan 0.000 0.457 150 K N 0.100 120.594 120.400 0.157 0.000 2.009 150 K HA -0.122 4.194 4.320 -0.005 0.000 0.210 150 K C 1.863 178.528 176.600 0.108 0.000 1.049 150 K CA 1.995 58.349 56.287 0.113 0.000 0.929 150 K CB -0.758 31.803 32.500 0.101 0.000 0.714 150 K HN 0.463 nan 8.250 nan 0.000 0.440 151 F N 0.046 119.999 119.950 0.004 0.000 2.113 151 F HA -0.040 4.483 4.527 -0.006 0.000 0.297 151 F C 1.436 177.132 175.800 -0.173 0.000 1.103 151 F CA 1.412 59.332 58.000 -0.134 0.000 1.248 151 F CB -0.300 38.544 39.000 -0.259 0.000 0.999 151 F HN 0.018 nan 8.300 nan 0.000 0.475 152 F N 0.994 120.951 119.950 0.012 0.000 2.699 152 F HA 0.063 4.587 4.527 -0.005 0.000 0.298 152 F C 1.080 176.817 175.800 -0.104 0.000 1.154 152 F CA 0.767 58.715 58.000 -0.087 0.000 1.457 152 F CB -0.580 38.486 39.000 0.109 0.000 1.106 152 F HN -0.100 nan 8.300 nan 0.000 0.585 153 K N 0.964 121.389 120.400 0.043 0.000 3.077 153 K HA -0.241 4.076 4.320 -0.005 0.000 0.264 153 K C -0.790 175.856 176.600 0.076 0.000 1.008 153 K CA 0.652 56.952 56.287 0.022 0.000 0.740 153 K CB -1.835 30.636 32.500 -0.049 0.000 1.273 153 K HN 0.463 nan 8.250 nan 0.000 0.477 154 E N 1.398 121.678 120.200 0.133 0.000 2.182 154 E HA 0.119 4.465 4.350 -0.005 0.000 0.258 154 E C -0.523 176.134 176.600 0.096 0.000 0.879 154 E CA -0.550 55.927 56.400 0.128 0.000 0.754 154 E CB 1.531 31.340 29.700 0.182 0.000 1.162 154 E HN 0.167 nan 8.360 nan 0.000 0.419 155 E N 4.843 125.078 120.200 0.059 0.000 2.376 155 E HA 0.156 4.503 4.350 -0.005 0.000 0.266 155 E C -0.455 176.138 176.600 -0.012 0.000 1.009 155 E CA -0.007 56.407 56.400 0.023 0.000 0.902 155 E CB 0.541 30.250 29.700 0.016 0.000 0.972 155 E HN 0.516 nan 8.360 nan 0.000 0.439 156 I N -0.033 120.497 120.570 -0.066 0.000 3.042 156 I HA 0.486 4.652 4.170 -0.005 0.000 0.310 156 I C -0.555 175.485 176.117 -0.129 0.000 1.117 156 I CA -1.100 60.096 61.300 -0.173 0.000 1.003 156 I CB 2.124 39.932 38.000 -0.320 0.000 1.228 156 I HN 0.279 nan 8.210 nan 0.000 0.443 157 S N 2.350 117.958 115.700 -0.153 0.000 2.449 157 S HA 0.688 5.155 4.470 -0.005 0.000 0.310 157 S C -0.840 173.692 174.600 -0.115 0.000 1.096 157 S CA -0.450 57.691 58.200 -0.099 0.000 1.095 157 S CB 1.195 64.356 63.200 -0.065 0.000 1.007 157 S HN 0.475 nan 8.310 nan 0.000 0.474 158 V N 5.643 125.508 119.914 -0.081 0.000 2.378 158 V HA 0.485 4.602 4.120 -0.005 0.000 0.288 158 V C -0.285 175.787 176.094 -0.037 0.000 1.016 158 V CA -0.589 61.667 62.300 -0.072 0.000 0.840 158 V CB 1.297 33.074 31.823 -0.077 0.000 0.994 158 V HN 0.889 nan 8.190 nan 0.000 0.431 159 E N 3.061 123.246 120.200 -0.025 0.000 2.176 159 E HA 0.327 4.674 4.350 -0.005 0.000 0.267 159 E C -0.520 176.083 176.600 0.004 0.000 0.893 159 E CA -0.550 55.845 56.400 -0.009 0.000 0.761 159 E CB 2.433 32.129 29.700 -0.007 0.000 1.133 159 E HN 0.762 nan 8.360 nan 0.000 0.409 160 E N 3.146 123.350 120.200 0.006 0.000 2.257 160 E HA 0.046 4.393 4.350 -0.005 0.000 0.278 160 E C 0.240 176.839 176.600 -0.002 0.000 1.049 160 E CA -0.220 56.185 56.400 0.008 0.000 0.876 160 E CB 0.858 30.557 29.700 -0.002 0.000 1.035 160 E HN 0.300 nan 8.360 nan 0.000 0.419 161 V N 4.622 124.536 119.914 -0.001 0.000 2.379 161 V HA -0.032 4.085 4.120 -0.005 0.000 0.243 161 V C 0.603 176.686 176.094 -0.019 0.000 1.035 161 V CA 1.645 63.942 62.300 -0.006 0.000 1.035 161 V CB -0.670 31.153 31.823 -0.001 0.000 0.673 161 V HN 0.880 nan 8.190 nan 0.000 0.457 162 E N 0.486 120.665 120.200 -0.036 0.000 2.396 162 E HA 0.475 4.821 4.350 -0.005 0.000 0.280 162 E C -1.163 175.377 176.600 -0.101 0.000 1.065 162 E CA -1.035 55.333 56.400 -0.053 0.000 0.831 162 E CB 1.777 31.453 29.700 -0.039 0.000 1.272 162 E HN 0.398 nan 8.360 nan 0.000 0.443 163 R N 0.527 120.955 120.500 -0.119 0.000 2.836 163 R HA 0.936 5.272 4.340 -0.005 0.000 0.269 163 R C -0.502 175.757 176.300 -0.069 0.000 1.010 163 R CA -0.545 55.441 56.100 -0.191 0.000 0.930 163 R CB 2.306 32.368 30.300 -0.397 0.000 1.218 163 R HN 0.821 nan 8.270 nan 0.000 0.473 164 G N 0.161 108.957 108.800 -0.007 0.000 2.338 164 G HA2 0.294 4.251 3.960 -0.005 0.000 0.295 164 G HA3 0.294 4.251 3.960 -0.005 0.000 0.295 164 G C -1.976 172.970 174.900 0.077 0.000 1.461 164 G CA -0.732 44.394 45.100 0.043 0.000 0.817 164 G HN 0.644 nan 8.290 nan 0.000 0.556 165 E N -0.230 120.005 120.200 0.058 0.000 2.314 165 E HA 0.655 5.002 4.350 -0.005 0.000 0.272 165 E C -1.354 175.267 176.600 0.035 0.000 0.884 165 E CA -0.829 55.599 56.400 0.047 0.000 0.753 165 E CB 2.288 32.005 29.700 0.030 0.000 1.213 165 E HN 0.595 nan 8.360 nan 0.000 0.432 166 K N 3.252 123.683 120.400 0.051 0.000 2.569 166 K HA 0.147 4.463 4.320 -0.005 0.000 0.259 166 K C -1.313 175.349 176.600 0.102 0.000 0.932 166 K CA -0.360 55.959 56.287 0.054 0.000 0.833 166 K CB 1.037 33.565 32.500 0.046 0.000 1.340 166 K HN 0.581 nan 8.250 nan 0.000 0.429 167 D N 2.473 122.914 120.400 0.069 0.000 2.837 167 D HA -0.200 4.436 4.640 -0.005 0.000 0.230 167 D C 0.638 176.922 176.300 -0.027 0.000 1.152 167 D CA 2.024 56.076 54.000 0.087 0.000 0.736 167 D CB -1.129 39.792 40.800 0.202 0.000 1.084 167 D HN 1.104 nan 8.370 nan 0.000 0.429 168 G N -1.191 107.538 108.800 -0.119 0.000 2.179 168 G HA2 -0.339 3.617 3.960 -0.005 0.000 0.260 168 G HA3 -0.339 3.617 3.960 -0.005 0.000 0.260 168 G C 0.124 174.756 174.900 -0.447 0.000 0.977 168 G CA 0.303 45.219 45.100 -0.307 0.000 0.641 168 G HN 0.387 nan 8.290 nan 0.000 0.533 169 F N 1.965 121.876 119.950 -0.065 0.000 2.415 169 F HA 0.676 5.199 4.527 -0.007 0.000 0.348 169 F C 0.773 176.512 175.800 -0.102 0.000 1.119 169 F CA -0.647 57.297 58.000 -0.093 0.000 1.069 169 F CB 2.062 41.007 39.000 -0.091 0.000 1.124 169 F HN -0.010 nan 8.300 nan 0.000 0.472 170 S N 3.545 119.257 115.700 0.020 0.000 2.585 170 S HA 0.693 5.159 4.470 -0.005 0.000 0.277 170 S C -0.254 174.302 174.600 -0.073 0.000 1.241 170 S CA -0.758 57.432 58.200 -0.016 0.000 1.041 170 S CB 1.020 64.145 63.200 -0.125 0.000 0.987 170 S HN 0.519 nan 8.310 nan 0.000 0.512 171 R N 1.472 121.974 120.500 0.003 0.000 2.533 171 R HA 0.510 4.847 4.340 -0.005 0.000 0.288 171 R C -1.631 174.593 176.300 -0.125 0.000 1.039 171 R CA -0.474 55.562 56.100 -0.108 0.000 0.909 171 R CB 1.623 31.872 30.300 -0.085 0.000 1.195 171 R HN 0.497 nan 8.270 nan 0.000 0.438 172 L N 2.899 124.010 121.223 -0.187 0.000 2.404 172 L HA 0.491 4.827 4.340 -0.005 0.000 0.272 172 L C -1.132 175.674 176.870 -0.106 0.000 0.980 172 L CA -0.587 54.118 54.840 -0.227 0.000 0.836 172 L CB 1.458 43.322 42.059 -0.324 0.000 1.238 172 L HN 0.505 nan 8.230 nan 0.000 0.408 173 K N 5.130 125.496 120.400 -0.056 0.000 2.235 173 K HA 0.636 4.953 4.320 -0.005 0.000 0.266 173 K C -1.158 175.478 176.600 0.059 0.000 0.980 173 K CA -0.633 55.660 56.287 0.010 0.000 0.849 173 K CB 1.618 34.110 32.500 -0.013 0.000 1.098 173 K HN 0.466 nan 8.250 nan 0.000 0.445 174 V N 1.110 121.098 119.914 0.124 0.000 2.769 174 V HA 0.607 4.724 4.120 -0.005 0.000 0.312 174 V C -0.733 175.401 176.094 0.066 0.000 1.061 174 V CA -1.170 61.191 62.300 0.101 0.000 0.931 174 V CB 1.632 33.535 31.823 0.134 0.000 1.010 174 V HN 0.836 nan 8.190 nan 0.000 0.433 175 R N 3.047 123.567 120.500 0.032 0.000 2.255 175 R HA 0.703 5.040 4.340 -0.005 0.000 0.326 175 R C -1.202 175.090 176.300 -0.014 0.000 0.986 175 R CA -0.608 55.506 56.100 0.023 0.000 0.847 175 R CB 1.092 31.403 30.300 0.018 0.000 1.111 175 R HN 0.880 nan 8.270 nan 0.000 0.452 176 I N 4.484 125.038 120.570 -0.026 0.000 2.355 176 I HA 0.273 4.439 4.170 -0.005 0.000 0.288 176 I C -0.129 175.851 176.117 -0.229 0.000 0.999 176 I CA -0.498 60.703 61.300 -0.164 0.000 1.163 176 I CB 1.646 39.519 38.000 -0.211 0.000 1.316 176 I HN 0.377 nan 8.210 nan 0.000 0.454 177 K N 6.907 127.148 120.400 -0.265 0.000 2.235 177 K HA 0.540 4.857 4.320 -0.005 0.000 0.266 177 K C -1.195 175.238 176.600 -0.278 0.000 0.980 177 K CA -0.465 55.733 56.287 -0.149 0.000 0.849 177 K CB 1.053 33.526 32.500 -0.045 0.000 1.098 177 K HN 0.274 nan 8.250 nan 0.000 0.445 178 F N 2.199 122.149 119.950 -0.000 0.000 2.411 178 F HA 0.252 4.775 4.527 -0.006 0.000 0.324 178 F C 1.551 177.338 175.800 -0.021 0.000 1.086 178 F CA -0.727 57.260 58.000 -0.022 0.000 1.028 178 F CB 0.736 39.700 39.000 -0.060 0.000 1.284 178 F HN 0.487 nan 8.300 nan 0.000 0.501 179 K N 0.739 121.242 120.400 0.172 0.000 2.148 179 K HA -0.062 4.255 4.320 -0.005 0.000 0.204 179 K C -0.520 176.119 176.600 0.064 0.000 1.050 179 K CA 1.144 57.481 56.287 0.083 0.000 0.942 179 K CB -0.368 32.169 32.500 0.063 0.000 0.724 179 K HN 0.808 nan 8.250 nan 0.000 0.446 180 N N -2.088 116.649 118.700 0.061 0.000 2.902 180 N HA 0.395 5.132 4.740 -0.005 0.000 0.268 180 N C -2.990 172.510 175.510 -0.018 0.000 1.450 180 N CA -2.008 51.053 53.050 0.020 0.000 0.819 180 N CB 0.211 38.699 38.487 0.001 0.000 1.540 180 N HN -0.330 nan 8.380 nan 0.000 0.545 181 P HA 0.024 nan 4.420 nan 0.000 0.265 181 P C 0.407 177.587 177.300 -0.199 0.000 1.193 181 P CA -0.287 62.765 63.100 -0.079 0.000 0.765 181 P CB 0.592 32.265 31.700 -0.045 0.000 0.823 182 V N -0.672 119.018 119.914 -0.373 0.000 3.548 182 V HA 0.422 4.538 4.120 -0.005 0.000 0.279 182 V C -0.138 175.466 176.094 -0.817 0.000 1.446 182 V CA 0.275 62.163 62.300 -0.687 0.000 1.023 182 V CB -0.624 30.535 31.823 -1.106 0.000 0.820 182 V HN 0.143 nan 8.190 nan 0.000 0.438 183 F N 1.688 121.563 119.950 -0.124 0.000 2.603 183 F HA 0.846 5.371 4.527 -0.004 0.000 0.317 183 F C -0.065 175.661 175.800 -0.123 0.000 1.066 183 F CA -1.145 56.779 58.000 -0.127 0.000 0.941 183 F CB 1.888 40.798 39.000 -0.150 0.000 1.291 183 F HN 0.256 nan 8.300 nan 0.000 0.472 184 E N -0.121 120.136 120.200 0.096 0.000 2.383 184 E HA 0.418 4.764 4.350 -0.005 0.000 0.275 184 E C -1.965 174.629 176.600 -0.009 0.000 0.918 184 E CA -1.005 55.405 56.400 0.016 0.000 0.764 184 E CB 1.786 31.514 29.700 0.046 0.000 1.252 184 E HN 0.411 nan 8.360 nan 0.000 0.449 185 Y N 1.161 121.488 120.300 0.046 0.000 2.578 185 Y HA 0.288 4.834 4.550 -0.007 0.000 0.339 185 Y C 0.215 176.126 175.900 0.017 0.000 1.231 185 Y CA 0.590 58.704 58.100 0.022 0.000 1.461 185 Y CB 0.734 39.203 38.460 0.015 0.000 1.323 185 Y HN 0.508 nan 8.280 nan 0.000 0.590 186 K N 1.772 122.300 120.400 0.213 0.000 2.523 186 K HA 0.263 4.580 4.320 -0.005 0.000 0.257 186 K C -1.447 175.203 176.600 0.084 0.000 0.932 186 K CA -1.083 55.270 56.287 0.110 0.000 0.812 186 K CB 1.155 33.698 32.500 0.071 0.000 1.326 186 K HN 0.495 nan 8.250 nan 0.000 0.433 187 K N 2.745 123.176 120.400 0.051 0.000 2.472 187 K HA -0.004 4.312 4.320 -0.005 0.000 0.280 187 K C -0.057 176.558 176.600 0.025 0.000 1.028 187 K CA 0.206 56.510 56.287 0.029 0.000 1.045 187 K CB -0.148 32.362 32.500 0.017 0.000 0.902 187 K HN 0.679 nan 8.250 nan 0.000 0.478 188 N N 0.000 118.712 118.700 0.020 0.000 1.763 188 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 188 N CA 0.000 53.059 53.050 0.014 0.000 0.885 188 N CB 0.000 38.495 38.487 0.014 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667