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 1mko_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 2 L N 2.042 123.281 121.223 0.027 0.000 2.334 2 L HA 0.730 5.071 4.340 0.000 0.000 0.275 2 L C 0.845 177.724 176.870 0.015 0.000 1.036 2 L CA -0.422 54.437 54.840 0.031 0.000 0.807 2 L CB 2.051 44.142 42.059 0.054 0.000 1.231 2 L HN 0.983 nan 8.230 nan 0.000 0.438 3 S N 1.440 117.146 115.700 0.011 0.000 2.600 3 S HA 0.229 4.699 4.470 0.000 0.000 0.265 3 S C -1.949 172.651 174.600 0.001 0.000 1.325 3 S CA -0.876 57.326 58.200 0.003 0.000 1.002 3 S CB 0.940 64.139 63.200 0.000 0.000 0.921 3 S HN 0.422 nan 8.310 nan 0.000 0.554 4 P HA 0.053 nan 4.420 nan 0.000 0.220 4 P C 1.296 178.592 177.300 -0.006 0.000 1.148 4 P CA 1.588 64.685 63.100 -0.005 0.000 0.803 4 P CB -0.166 31.531 31.700 -0.006 0.000 0.782 5 A N -0.620 122.197 122.820 -0.005 0.000 2.016 5 A HA -0.130 4.190 4.320 0.000 0.000 0.217 5 A C 1.887 179.468 177.584 -0.005 0.000 1.162 5 A CA 1.353 53.386 52.037 -0.006 0.000 0.662 5 A CB -0.940 18.056 19.000 -0.007 0.000 0.812 5 A HN 0.062 nan 8.150 nan 0.000 0.450 6 D N 0.364 120.764 120.400 -0.000 0.000 2.117 6 D HA -0.109 4.531 4.640 0.000 0.000 0.198 6 D C 1.817 178.113 176.300 -0.007 0.000 0.982 6 D CA 1.290 55.294 54.000 0.007 0.000 0.828 6 D CB -0.204 40.610 40.800 0.024 0.000 0.967 6 D HN 0.475 nan 8.370 nan 0.000 0.464 7 K N 0.160 120.552 120.400 -0.013 0.000 2.057 7 K HA -0.071 4.249 4.320 0.000 0.000 0.207 7 K C 2.161 178.737 176.600 -0.039 0.000 1.049 7 K CA 1.211 57.476 56.287 -0.036 0.000 0.931 7 K CB -0.202 32.283 32.500 -0.025 0.000 0.714 7 K HN 0.008 nan 8.250 nan 0.000 0.440 8 T N 1.302 115.843 114.554 -0.022 0.000 2.821 8 T HA -0.067 4.284 4.350 0.000 0.000 0.267 8 T C 1.513 176.207 174.700 -0.009 0.000 1.046 8 T CA 1.209 63.300 62.100 -0.015 0.000 1.139 8 T CB -0.194 68.669 68.868 -0.008 0.000 0.871 8 T HN 0.194 nan 8.240 nan 0.000 0.454 9 N N 0.903 119.598 118.700 -0.007 0.000 2.171 9 N HA -0.026 4.714 4.740 0.000 0.000 0.184 9 N C 1.994 177.511 175.510 0.012 0.000 1.021 9 N CA 0.670 53.723 53.050 0.005 0.000 0.854 9 N CB -0.748 37.742 38.487 0.005 0.000 0.994 9 N HN 0.194 nan 8.380 nan 0.000 0.426 10 V N 1.759 121.656 119.914 -0.029 0.000 2.295 10 V HA -0.205 3.915 4.120 0.000 0.000 0.246 10 V C 2.120 178.192 176.094 -0.036 0.000 1.049 10 V CA 1.546 63.793 62.300 -0.089 0.000 1.024 10 V CB -0.396 31.239 31.823 -0.313 0.000 0.648 10 V HN 0.310 nan 8.190 nan 0.000 0.447 11 K N 0.125 120.497 120.400 -0.046 0.000 2.147 11 K HA -0.094 4.226 4.320 0.000 0.000 0.205 11 K C 2.256 178.889 176.600 0.055 0.000 1.049 11 K CA 1.363 57.654 56.287 0.007 0.000 0.936 11 K CB -0.341 32.148 32.500 -0.020 0.000 0.722 11 K HN 0.496 nan 8.250 nan 0.000 0.446 12 A N 1.503 124.349 122.820 0.043 0.000 1.872 12 A HA -0.034 4.286 4.320 0.000 0.000 0.214 12 A C 2.371 180.003 177.584 0.079 0.000 1.187 12 A CA 1.599 53.666 52.037 0.050 0.000 0.614 12 A CB -0.616 18.407 19.000 0.037 0.000 0.826 12 A HN 0.296 nan 8.150 nan 0.000 0.442 13 A N -1.466 121.422 122.820 0.112 0.000 1.855 13 A HA -0.179 4.141 4.320 0.000 0.000 0.215 13 A C 2.168 179.852 177.584 0.168 0.000 1.191 13 A CA 1.322 53.454 52.037 0.157 0.000 0.613 13 A CB -1.023 18.109 19.000 0.220 0.000 0.829 13 A HN 0.793 nan 8.150 nan 0.000 0.442 14 W N 0.707 122.010 121.300 0.004 0.000 2.392 14 W HA -0.136 4.524 4.660 0.000 0.000 0.279 14 W C 2.113 178.627 176.519 -0.008 0.000 1.225 14 W CA 1.391 58.734 57.345 -0.004 0.000 1.233 14 W CB -0.294 29.125 29.460 -0.069 0.000 1.122 14 W HN 0.422 nan 8.180 nan 0.000 0.561 15 G N 0.445 109.295 108.800 0.083 0.000 2.408 15 G HA2 -0.302 3.659 3.960 0.000 0.000 0.217 15 G HA3 -0.302 3.659 3.960 0.000 0.000 0.217 15 G C 1.435 176.306 174.900 -0.049 0.000 1.150 15 G CA 1.110 46.217 45.100 0.010 0.000 0.776 15 G HN 0.069 nan 8.290 nan 0.000 0.542 16 K N 0.379 120.765 120.400 -0.023 0.000 2.148 16 K HA 0.067 4.387 4.320 0.000 0.000 0.204 16 K C 2.527 179.084 176.600 -0.072 0.000 1.050 16 K CA 0.617 56.894 56.287 -0.016 0.000 0.942 16 K CB -0.629 31.892 32.500 0.034 0.000 0.724 16 K HN 0.161 nan 8.250 nan 0.000 0.446 17 V N -0.037 119.764 119.914 -0.188 0.000 2.287 17 V HA -0.173 3.947 4.120 0.000 0.000 0.248 17 V C 1.769 177.609 176.094 -0.424 0.000 1.053 17 V CA 1.776 63.849 62.300 -0.378 0.000 1.027 17 V CB -1.325 29.980 31.823 -0.864 0.000 0.646 17 V HN 0.681 nan 8.190 nan 0.000 0.447 18 G N 0.060 108.624 108.800 -0.394 0.000 2.651 18 G HA2 -0.375 3.585 3.960 0.000 0.000 0.315 18 G HA3 -0.375 3.585 3.960 0.000 0.000 0.315 18 G C 1.144 175.843 174.900 -0.336 0.000 1.258 18 G CA 0.845 45.770 45.100 -0.292 0.000 1.002 18 G HN 1.207 nan 8.290 nan 0.000 0.551 19 A N -1.215 121.392 122.820 -0.355 0.000 2.172 19 A HA 0.112 4.432 4.320 0.000 0.000 0.216 19 A C 1.783 179.068 177.584 -0.499 0.000 1.154 19 A CA 2.025 53.824 52.037 -0.397 0.000 0.701 19 A CB -0.477 18.265 19.000 -0.430 0.000 0.789 19 A HN 0.721 nan 8.150 nan 0.000 0.465 20 H N -0.854 117.948 119.070 -0.448 0.000 2.539 20 H HA 0.275 4.832 4.556 0.000 0.000 0.267 20 H C 2.275 177.127 175.328 -0.793 0.000 0.982 20 H CA 0.574 56.238 56.048 -0.640 0.000 1.146 20 H CB -0.201 29.024 29.762 -0.895 0.000 1.382 20 H HN 0.545 nan 8.280 nan 0.000 0.577 21 A N 1.059 123.551 122.820 -0.546 0.000 1.927 21 A HA -0.205 4.115 4.320 0.000 0.000 0.220 21 A C 2.787 180.296 177.584 -0.126 0.000 1.185 21 A CA 1.890 53.682 52.037 -0.408 0.000 0.639 21 A CB -1.176 17.683 19.000 -0.235 0.000 0.820 21 A HN 0.470 nan 8.150 nan 0.000 0.451 22 G N -0.801 107.955 108.800 -0.074 0.000 2.418 22 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 22 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 22 G C 1.410 176.332 174.900 0.037 0.000 1.158 22 G CA 1.055 46.163 45.100 0.014 0.000 0.771 22 G HN 0.679 nan 8.290 nan 0.000 0.545 23 E N -0.451 119.749 120.200 -0.001 0.000 2.077 23 E HA -0.127 4.223 4.350 0.000 0.000 0.193 23 E C 2.249 178.963 176.600 0.190 0.000 0.989 23 E CA 0.968 57.416 56.400 0.079 0.000 0.800 23 E CB -0.211 29.535 29.700 0.076 0.000 0.746 23 E HN 0.474 nan 8.360 nan 0.000 0.452 24 Y N 0.442 120.691 120.300 -0.084 0.000 2.293 24 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 24 Y C 2.460 178.370 175.900 0.015 0.000 1.137 24 Y CA 0.971 59.014 58.100 -0.096 0.000 1.202 24 Y CB -1.142 37.203 38.460 -0.192 0.000 0.990 24 Y HN 0.078 nan 8.280 nan 0.000 0.537 25 G N -0.402 108.523 108.800 0.207 0.000 2.421 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 25 G C 1.981 176.967 174.900 0.145 0.000 1.171 25 G CA 1.201 46.411 45.100 0.182 0.000 0.775 25 G HN 0.444 nan 8.290 nan 0.000 0.543 26 A N 0.631 123.536 122.820 0.142 0.000 1.902 26 A HA -0.032 4.288 4.320 0.000 0.000 0.217 26 A C 2.155 179.811 177.584 0.120 0.000 1.181 26 A CA 2.041 54.161 52.037 0.138 0.000 0.623 26 A CB -0.503 18.577 19.000 0.133 0.000 0.818 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N -0.149 120.125 120.200 0.123 0.000 2.085 27 E HA -0.153 4.197 4.350 0.000 0.000 0.194 27 E C 2.088 178.719 176.600 0.051 0.000 0.994 27 E CA 1.110 57.570 56.400 0.099 0.000 0.801 27 E CB -0.246 29.518 29.700 0.106 0.000 0.743 27 E HN 0.547 nan 8.360 nan 0.000 0.453 28 A N 0.723 123.573 122.820 0.050 0.000 1.930 28 A HA -0.099 4.221 4.320 0.000 0.000 0.217 28 A C 2.157 179.701 177.584 -0.067 0.000 1.175 28 A CA 0.842 52.884 52.037 0.009 0.000 0.627 28 A CB -0.489 18.541 19.000 0.049 0.000 0.815 28 A HN 0.286 nan 8.150 nan 0.000 0.443 29 L N -0.873 120.299 121.223 -0.085 0.000 2.017 29 L HA -0.184 4.156 4.340 0.000 0.000 0.208 29 L C 2.690 179.352 176.870 -0.348 0.000 1.073 29 L CA 1.587 56.230 54.840 -0.329 0.000 0.745 29 L CB -0.511 41.449 42.059 -0.165 0.000 0.894 29 L HN 0.466 nan 8.230 nan 0.000 0.432 30 E N 0.256 120.442 120.200 -0.022 0.000 2.058 30 E HA -0.256 4.095 4.350 0.000 0.000 0.194 30 E C 2.368 178.988 176.600 0.033 0.000 0.997 30 E CA 1.434 57.894 56.400 0.101 0.000 0.801 30 E CB 0.026 29.807 29.700 0.134 0.000 0.746 30 E HN 0.407 nan 8.360 nan 0.000 0.450 31 R N 0.004 120.498 120.500 -0.010 0.000 2.105 31 R HA -0.140 4.200 4.340 0.000 0.000 0.239 31 R C 2.465 178.765 176.300 0.000 0.000 1.135 31 R CA 1.580 57.670 56.100 -0.016 0.000 0.967 31 R CB -0.319 29.968 30.300 -0.021 0.000 0.861 31 R HN 0.294 nan 8.270 nan 0.000 0.442 32 M N 0.010 119.584 119.600 -0.042 0.000 2.123 32 M HA -0.124 4.356 4.480 0.000 0.000 0.263 32 M C 1.365 177.704 176.300 0.065 0.000 1.069 32 M CA 1.703 57.034 55.300 0.052 0.000 1.133 32 M CB -0.014 32.483 32.600 -0.172 0.000 1.356 32 M HN -0.016 nan 8.290 nan 0.000 0.415 33 F N 1.002 120.989 119.950 0.063 0.000 2.161 33 F HA -0.175 4.352 4.527 0.000 0.000 0.300 33 F C 2.103 177.911 175.800 0.013 0.000 1.089 33 F CA 1.328 59.345 58.000 0.028 0.000 1.282 33 F CB -1.096 37.884 39.000 -0.033 0.000 1.010 33 F HN 0.166 nan 8.300 nan 0.000 0.485 34 L N -1.675 119.633 121.223 0.142 0.000 2.095 34 L HA -0.133 4.207 4.340 0.000 0.000 0.204 34 L C 2.470 179.288 176.870 -0.086 0.000 1.080 34 L CA 1.026 55.883 54.840 0.029 0.000 0.759 34 L CB -0.752 41.303 42.059 -0.008 0.000 0.914 34 L HN -0.007 nan 8.230 nan 0.000 0.439 35 S N -0.691 114.882 115.700 -0.212 0.000 2.387 35 S HA 0.009 4.479 4.470 0.000 0.000 0.226 35 S C 0.402 174.504 174.600 -0.829 0.000 1.026 35 S CA 0.974 58.814 58.200 -0.601 0.000 0.972 35 S CB 0.019 62.654 63.200 -0.942 0.000 0.814 35 S HN 0.234 nan 8.310 nan 0.000 0.477 36 F N 0.309 120.294 119.950 0.058 0.000 2.622 36 F HA 0.400 4.927 4.527 0.000 0.000 0.338 36 F C -2.246 173.619 175.800 0.109 0.000 1.334 36 F CA -2.288 55.752 58.000 0.067 0.000 1.179 36 F CB 0.774 39.805 39.000 0.052 0.000 1.471 36 F HN -0.053 nan 8.300 nan 0.000 0.576 37 P HA -0.262 nan 4.420 nan 0.000 0.219 37 P C 1.812 179.228 177.300 0.194 0.000 1.149 37 P CA 2.272 65.475 63.100 0.170 0.000 0.835 37 P CB -0.085 31.669 31.700 0.090 0.000 0.778 38 T N -3.856 110.821 114.554 0.206 0.000 2.788 38 T HA -0.208 4.142 4.350 0.000 0.000 0.268 38 T C 1.782 176.641 174.700 0.265 0.000 1.044 38 T CA 2.110 64.321 62.100 0.185 0.000 1.139 38 T CB -1.967 67.002 68.868 0.168 0.000 0.867 38 T HN 0.259 nan 8.240 nan 0.000 0.454 39 T N 0.846 115.613 114.554 0.355 0.000 2.778 39 T HA -0.159 4.192 4.350 0.000 0.000 0.269 39 T C 1.824 176.895 174.700 0.618 0.000 1.050 39 T CA 1.415 63.809 62.100 0.490 0.000 1.137 39 T CB -0.645 68.443 68.868 0.366 0.000 0.860 39 T HN 0.495 nan 8.240 nan 0.000 0.468 40 K N 1.177 121.819 120.400 0.404 0.000 2.211 40 K HA -0.075 4.245 4.320 0.000 0.000 0.204 40 K C 2.697 179.356 176.600 0.098 0.000 1.047 40 K CA 1.630 57.956 56.287 0.065 0.000 0.935 40 K CB -0.513 31.911 32.500 -0.125 0.000 0.728 40 K HN 0.719 nan 8.250 nan 0.000 0.452 41 T N -1.885 112.710 114.554 0.068 0.000 3.007 41 T HA -0.145 4.205 4.350 0.000 0.000 0.270 41 T C 1.514 176.076 174.700 -0.232 0.000 1.107 41 T CA 0.791 62.831 62.100 -0.101 0.000 1.118 41 T CB -0.302 68.461 68.868 -0.175 0.000 0.889 41 T HN 0.170 nan 8.240 nan 0.000 0.506 42 Y N 0.392 120.715 120.300 0.039 0.000 2.561 42 Y HA 0.310 4.860 4.550 0.000 0.000 0.291 42 Y C 0.437 175.995 175.900 -0.570 0.000 1.141 42 Y CA -0.161 57.812 58.100 -0.212 0.000 1.303 42 Y CB -0.055 38.286 38.460 -0.197 0.000 1.015 42 Y HN 0.278 nan 8.280 nan 0.000 0.547 43 F N 0.320 120.120 119.950 -0.251 0.000 2.627 43 F HA 0.340 4.867 4.527 0.000 0.000 0.329 43 F C -1.624 174.023 175.800 -0.255 0.000 1.378 43 F CA -2.967 54.736 58.000 -0.494 0.000 1.134 43 F CB 0.234 38.730 39.000 -0.840 0.000 1.229 43 F HN -0.114 nan 8.300 nan 0.000 0.537 44 P HA -0.198 nan 4.420 nan 0.000 0.219 44 P C 0.845 178.307 177.300 0.269 0.000 1.146 44 P CA 1.723 64.841 63.100 0.029 0.000 0.808 44 P CB 0.182 31.854 31.700 -0.047 0.000 0.779 45 H N -2.113 117.065 119.070 0.181 0.000 2.539 45 H HA 0.273 4.829 4.556 0.000 0.000 0.269 45 H C 0.446 175.959 175.328 0.309 0.000 0.980 45 H CA -0.875 55.295 56.048 0.204 0.000 1.152 45 H CB -0.850 29.016 29.762 0.174 0.000 1.407 45 H HN 0.114 nan 8.280 nan 0.000 0.564 46 F N 1.073 121.102 119.950 0.132 0.000 2.377 46 F HA 0.194 4.721 4.527 0.000 0.000 0.328 46 F C 0.851 176.657 175.800 0.010 0.000 1.094 46 F CA -1.318 56.728 58.000 0.077 0.000 1.093 46 F CB 0.871 39.918 39.000 0.078 0.000 1.214 46 F HN -0.067 nan 8.300 nan 0.000 0.518 47 D N 3.310 123.801 120.400 0.153 0.000 2.396 47 D HA 0.198 4.838 4.640 0.000 0.000 0.225 47 D C 0.021 176.359 176.300 0.064 0.000 1.121 47 D CA -0.042 54.000 54.000 0.069 0.000 0.853 47 D CB 0.622 41.437 40.800 0.026 0.000 1.043 47 D HN 0.508 nan 8.370 nan 0.000 0.500 48 L N 3.007 124.229 121.223 -0.001 0.000 2.791 48 L HA 0.096 4.436 4.340 0.000 0.000 0.239 48 L C 1.132 178.008 176.870 0.010 0.000 1.203 48 L CA -0.380 54.420 54.840 -0.066 0.000 1.002 48 L CB -0.280 41.570 42.059 -0.349 0.000 1.295 48 L HN 0.272 nan 8.230 nan 0.000 0.504 49 S N -1.852 113.870 115.700 0.036 0.000 2.589 49 S HA 0.025 4.495 4.470 0.000 0.000 0.265 49 S C 0.170 174.840 174.600 0.116 0.000 1.342 49 S CA -0.489 57.751 58.200 0.068 0.000 1.005 49 S CB 0.585 63.815 63.200 0.050 0.000 0.909 49 S HN 0.341 nan 8.310 nan 0.000 0.555 50 H N 0.856 119.947 119.070 0.035 0.000 3.125 50 H HA 0.323 4.879 4.556 0.000 0.000 0.310 50 H C 1.645 176.998 175.328 0.042 0.000 0.980 50 H CA 1.234 57.307 56.048 0.042 0.000 1.422 50 H CB -0.482 29.299 29.762 0.030 0.000 1.432 50 H HN 1.246 nan 8.280 nan 0.000 0.577 51 G N 3.579 112.197 108.800 -0.303 0.000 2.166 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 51 G C 0.473 175.313 174.900 -0.098 0.000 0.986 51 G CA 0.748 45.674 45.100 -0.290 0.000 0.683 51 G HN 1.156 nan 8.290 nan 0.000 0.527 52 S N -0.430 115.257 115.700 -0.022 0.000 2.563 52 S HA 0.589 5.059 4.470 0.000 0.000 0.284 52 S C 1.804 176.413 174.600 0.016 0.000 1.331 52 S CA 0.560 58.763 58.200 0.005 0.000 1.047 52 S CB 1.612 64.834 63.200 0.036 0.000 0.859 52 S HN 1.740 nan 8.310 nan 0.000 0.514 53 A N 2.468 125.290 122.820 0.004 0.000 1.902 53 A HA -0.106 4.214 4.320 0.000 0.000 0.217 53 A C 2.359 179.956 177.584 0.023 0.000 1.181 53 A CA 1.574 53.616 52.037 0.008 0.000 0.623 53 A CB -0.992 18.003 19.000 -0.008 0.000 0.818 53 A HN 0.949 nan 8.150 nan 0.000 0.443 54 Q N -0.570 119.230 119.800 -0.000 0.000 2.124 54 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 54 Q C 2.162 178.260 176.000 0.163 0.000 0.977 54 Q CA 1.591 57.382 55.803 -0.020 0.000 0.850 54 Q CB -0.336 28.268 28.738 -0.223 0.000 0.901 54 Q HN 0.503 nan 8.270 nan 0.000 0.429 55 V N 1.255 121.285 119.914 0.193 0.000 2.307 55 V HA -0.272 3.848 4.120 0.000 0.000 0.245 55 V C 2.090 178.323 176.094 0.233 0.000 1.045 55 V CA 1.781 64.244 62.300 0.272 0.000 1.024 55 V CB -0.386 31.576 31.823 0.231 0.000 0.651 55 V HN 0.306 nan 8.190 nan 0.000 0.449 56 K N 0.085 120.573 120.400 0.148 0.000 2.032 56 K HA -0.153 4.167 4.320 0.000 0.000 0.209 56 K C 2.225 178.899 176.600 0.123 0.000 1.048 56 K CA 1.587 57.944 56.287 0.117 0.000 0.927 56 K CB -0.720 31.822 32.500 0.070 0.000 0.712 56 K HN 0.563 nan 8.250 nan 0.000 0.441 57 G N 0.080 108.953 108.800 0.121 0.000 2.422 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 57 G C 1.258 176.252 174.900 0.156 0.000 1.146 57 G CA 1.084 46.251 45.100 0.112 0.000 0.769 57 G HN 0.347 nan 8.290 nan 0.000 0.547 58 H N 0.292 119.485 119.070 0.205 0.000 2.436 58 H HA 0.100 4.656 4.556 0.000 0.000 0.294 58 H C 2.694 178.152 175.328 0.217 0.000 1.048 58 H CA 1.387 57.603 56.048 0.281 0.000 1.353 58 H CB -0.251 29.784 29.762 0.455 0.000 1.414 58 H HN 0.250 nan 8.280 nan 0.000 0.536 59 G N 0.563 109.489 108.800 0.210 0.000 2.440 59 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 59 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 59 G C 1.669 176.630 174.900 0.101 0.000 1.154 59 G CA 0.920 46.112 45.100 0.153 0.000 0.767 59 G HN 0.442 nan 8.290 nan 0.000 0.552 60 K N 0.701 121.148 120.400 0.078 0.000 2.032 60 K HA -0.133 4.187 4.320 0.000 0.000 0.209 60 K C 2.445 179.070 176.600 0.043 0.000 1.048 60 K CA 1.589 57.910 56.287 0.058 0.000 0.927 60 K CB -0.246 32.281 32.500 0.045 0.000 0.712 60 K HN 0.242 nan 8.250 nan 0.000 0.441 61 K N 0.297 120.690 120.400 -0.011 0.000 2.032 61 K HA -0.132 4.188 4.320 0.000 0.000 0.209 61 K C 2.090 178.689 176.600 -0.002 0.000 1.048 61 K CA 1.707 57.969 56.287 -0.042 0.000 0.927 61 K CB -0.141 32.253 32.500 -0.176 0.000 0.712 61 K HN 0.007 nan 8.250 nan 0.000 0.441 62 V N 1.207 121.121 119.914 0.001 0.000 2.307 62 V HA -0.250 3.870 4.120 0.000 0.000 0.245 62 V C 2.341 178.520 176.094 0.142 0.000 1.045 62 V CA 2.025 64.375 62.300 0.083 0.000 1.024 62 V CB -0.662 31.236 31.823 0.125 0.000 0.651 62 V HN 0.385 nan 8.190 nan 0.000 0.449 63 A N -0.020 122.911 122.820 0.186 0.000 1.877 63 A HA -0.269 4.051 4.320 0.000 0.000 0.216 63 A C 1.988 179.740 177.584 0.279 0.000 1.186 63 A CA 2.119 54.342 52.037 0.309 0.000 0.620 63 A CB -0.728 18.418 19.000 0.242 0.000 0.822 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 D N 0.059 120.559 120.400 0.167 0.000 2.123 64 D HA -0.085 4.555 4.640 0.000 0.000 0.196 64 D C 2.196 178.567 176.300 0.118 0.000 0.992 64 D CA 1.582 55.664 54.000 0.136 0.000 0.833 64 D CB -0.431 40.420 40.800 0.085 0.000 0.954 64 D HN 0.442 nan 8.370 nan 0.000 0.455 65 A N 0.442 123.318 122.820 0.094 0.000 1.898 65 A HA -0.090 4.230 4.320 0.000 0.000 0.216 65 A C 2.390 180.002 177.584 0.046 0.000 1.181 65 A CA 0.795 52.870 52.037 0.063 0.000 0.620 65 A CB -0.725 18.307 19.000 0.053 0.000 0.819 65 A HN 0.201 nan 8.150 nan 0.000 0.442 66 L N -0.725 120.521 121.223 0.039 0.000 2.083 66 L HA -0.153 4.187 4.340 0.000 0.000 0.209 66 L C 2.745 179.504 176.870 -0.184 0.000 1.083 66 L CA 1.714 56.504 54.840 -0.084 0.000 0.752 66 L CB -0.758 41.174 42.059 -0.212 0.000 0.899 66 L HN 0.337 nan 8.230 nan 0.000 0.433 67 T N -0.760 113.802 114.554 0.013 0.000 2.788 67 T HA -0.181 4.170 4.350 0.000 0.000 0.268 67 T C 1.671 176.413 174.700 0.069 0.000 1.044 67 T CA 1.637 63.804 62.100 0.111 0.000 1.139 67 T CB -0.291 68.789 68.868 0.354 0.000 0.867 67 T HN 0.299 nan 8.240 nan 0.000 0.454 68 N N 1.458 120.216 118.700 0.097 0.000 2.142 68 N HA 0.005 4.745 4.740 0.000 0.000 0.186 68 N C 1.933 177.560 175.510 0.195 0.000 1.023 68 N CA 1.410 54.553 53.050 0.154 0.000 0.852 68 N CB -0.459 38.088 38.487 0.100 0.000 0.998 68 N HN 0.325 nan 8.380 nan 0.000 0.424 69 A N 0.139 123.030 122.820 0.119 0.000 1.902 69 A HA -0.076 4.244 4.320 0.000 0.000 0.217 69 A C 2.423 180.108 177.584 0.167 0.000 1.181 69 A CA 1.670 53.806 52.037 0.165 0.000 0.623 69 A CB -0.968 18.130 19.000 0.163 0.000 0.818 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.174 119.745 119.914 0.008 0.000 2.287 70 V HA -0.266 3.854 4.120 0.000 0.000 0.248 70 V C 2.857 178.900 176.094 -0.085 0.000 1.053 70 V CA 1.992 64.183 62.300 -0.182 0.000 1.027 70 V CB -1.127 30.487 31.823 -0.349 0.000 0.646 70 V HN 0.603 nan 8.190 nan 0.000 0.447 71 A N -1.549 121.246 122.820 -0.041 0.000 2.239 71 A HA -0.066 4.254 4.320 0.000 0.000 0.209 71 A C 1.015 178.324 177.584 -0.458 0.000 1.171 71 A CA 0.915 52.856 52.037 -0.160 0.000 0.768 71 A CB -0.621 18.318 19.000 -0.102 0.000 0.790 71 A HN 0.798 nan 8.150 nan 0.000 0.478 72 H N -2.753 116.322 119.070 0.009 0.000 3.074 72 H HA 0.172 4.728 4.556 0.000 0.000 0.227 72 H C 0.901 176.247 175.328 0.030 0.000 1.365 72 H CA 0.046 56.105 56.048 0.018 0.000 1.078 72 H CB 0.279 30.053 29.762 0.020 0.000 2.347 72 H HN 0.073 nan 8.280 nan 0.000 0.567 73 V N 0.097 120.052 119.914 0.068 0.000 2.688 73 V HA -0.203 3.917 4.120 0.000 0.000 0.256 73 V C 1.018 177.155 176.094 0.072 0.000 1.084 73 V CA 2.230 64.583 62.300 0.088 0.000 1.103 73 V CB 0.076 31.918 31.823 0.032 0.000 0.688 73 V HN 0.547 nan 8.190 nan 0.000 0.480 74 D N -0.604 119.826 120.400 0.051 0.000 2.340 74 D HA 0.114 4.754 4.640 0.000 0.000 0.217 74 D C 0.150 176.477 176.300 0.046 0.000 1.081 74 D CA 0.440 54.463 54.000 0.038 0.000 0.842 74 D CB 0.511 41.322 40.800 0.019 0.000 0.934 74 D HN 0.543 nan 8.370 nan 0.000 0.511 75 D N 0.003 120.448 120.400 0.075 0.000 3.256 75 D HA 0.122 4.762 4.640 0.000 0.000 0.332 75 D C 1.335 177.677 176.300 0.070 0.000 1.327 75 D CA -0.075 53.966 54.000 0.067 0.000 0.735 75 D CB 0.154 41.005 40.800 0.084 0.000 1.280 75 D HN -0.192 nan 8.370 nan 0.000 0.572 76 M N -0.160 119.472 119.600 0.054 0.000 2.132 76 M HA 0.033 4.513 4.480 0.000 0.000 0.263 76 M C -0.818 175.487 176.300 0.009 0.000 1.065 76 M CA 1.314 56.634 55.300 0.034 0.000 1.122 76 M CB -1.200 31.406 32.600 0.009 0.000 1.365 76 M HN 0.081 nan 8.290 nan 0.000 0.411 77 P HA -0.152 nan 4.420 nan 0.000 0.218 77 P C 1.008 178.347 177.300 0.065 0.000 1.146 77 P CA 1.286 64.400 63.100 0.025 0.000 0.820 77 P CB -0.095 31.595 31.700 -0.016 0.000 0.778 78 N N -1.491 117.231 118.700 0.037 0.000 2.368 78 N HA 0.051 4.791 4.740 0.000 0.000 0.178 78 N C 1.624 177.119 175.510 -0.024 0.000 1.021 78 N CA 1.057 54.121 53.050 0.024 0.000 0.875 78 N CB -0.571 37.926 38.487 0.016 0.000 1.020 78 N HN -0.047 nan 8.380 nan 0.000 0.433 79 A N 0.546 123.333 122.820 -0.054 0.000 2.067 79 A HA 0.039 4.359 4.320 0.000 0.000 0.219 79 A C 1.831 179.374 177.584 -0.069 0.000 1.158 79 A CA 0.885 52.842 52.037 -0.132 0.000 0.661 79 A CB -0.260 18.623 19.000 -0.194 0.000 0.801 79 A HN 0.256 nan 8.150 nan 0.000 0.452 80 L N -1.592 119.615 121.223 -0.026 0.000 2.766 80 L HA 0.117 4.457 4.340 0.000 0.000 0.242 80 L C 2.206 179.081 176.870 0.009 0.000 1.136 80 L CA 0.469 55.303 54.840 -0.011 0.000 0.933 80 L CB 0.022 42.067 42.059 -0.023 0.000 1.241 80 L HN 0.363 nan 8.230 nan 0.000 0.522 81 S N 1.467 117.176 115.700 0.015 0.000 2.390 81 S HA -0.366 4.104 4.470 0.000 0.000 0.234 81 S C 2.152 176.751 174.600 -0.002 0.000 1.063 81 S CA 2.223 60.432 58.200 0.016 0.000 1.108 81 S CB -0.006 63.193 63.200 -0.002 0.000 0.975 81 S HN 0.546 nan 8.310 nan 0.000 0.442 82 A N 0.508 123.328 122.820 0.000 0.000 2.019 82 A HA 0.094 4.414 4.320 0.000 0.000 0.219 82 A C 2.143 179.764 177.584 0.062 0.000 1.164 82 A CA 1.304 53.348 52.037 0.011 0.000 0.644 82 A CB -0.548 18.458 19.000 0.010 0.000 0.805 82 A HN 0.606 nan 8.150 nan 0.000 0.449 83 L N 0.185 121.463 121.223 0.090 0.000 2.313 83 L HA -0.100 4.240 4.340 0.000 0.000 0.214 83 L C 2.784 179.807 176.870 0.255 0.000 1.119 83 L CA 1.168 56.131 54.840 0.205 0.000 0.809 83 L CB -0.291 41.853 42.059 0.142 0.000 0.933 83 L HN 0.546 nan 8.230 nan 0.000 0.449 84 S N -1.309 114.460 115.700 0.115 0.000 2.395 84 S HA -0.172 4.299 4.470 0.000 0.000 0.225 84 S C 1.677 176.340 174.600 0.104 0.000 1.027 84 S CA 0.858 59.116 58.200 0.097 0.000 0.965 84 S CB -0.282 62.949 63.200 0.052 0.000 0.812 84 S HN 0.344 nan 8.310 nan 0.000 0.482 85 D N 1.680 122.110 120.400 0.050 0.000 2.117 85 D HA -0.082 4.558 4.640 0.000 0.000 0.197 85 D C 1.946 178.298 176.300 0.085 0.000 0.987 85 D CA 0.725 54.738 54.000 0.022 0.000 0.829 85 D CB -0.395 40.358 40.800 -0.079 0.000 0.961 85 D HN 0.287 nan 8.370 nan 0.000 0.460 86 L N 0.388 121.661 121.223 0.083 0.000 1.994 86 L HA -0.199 4.141 4.340 0.000 0.000 0.208 86 L C 1.937 178.799 176.870 -0.014 0.000 1.071 86 L CA 2.046 56.906 54.840 0.033 0.000 0.745 86 L CB -1.153 40.912 42.059 0.009 0.000 0.892 86 L HN 0.154 nan 8.230 nan 0.000 0.431 87 H N -0.268 118.856 119.070 0.091 0.000 2.363 87 H HA 0.067 4.623 4.556 0.000 0.000 0.301 87 H C 2.146 177.544 175.328 0.118 0.000 1.074 87 H CA 1.544 57.664 56.048 0.120 0.000 1.354 87 H CB -0.174 29.727 29.762 0.232 0.000 1.397 87 H HN 0.489 nan 8.280 nan 0.000 0.516 88 A N 0.057 123.005 122.820 0.214 0.000 1.861 88 A HA -0.136 4.184 4.320 0.000 0.000 0.212 88 A C 2.157 179.819 177.584 0.129 0.000 1.199 88 A CA 1.425 53.551 52.037 0.148 0.000 0.613 88 A CB -0.538 18.525 19.000 0.104 0.000 0.846 88 A HN 0.509 nan 8.150 nan 0.000 0.446 89 H N -0.345 118.746 119.070 0.035 0.000 2.343 89 H HA 0.041 4.597 4.556 0.000 0.000 0.303 89 H C 2.083 177.416 175.328 0.009 0.000 1.068 89 H CA 1.862 57.919 56.048 0.015 0.000 1.359 89 H CB 0.008 29.769 29.762 -0.001 0.000 1.402 89 H HN 0.489 nan 8.280 nan 0.000 0.515 90 K N 0.260 120.760 120.400 0.167 0.000 2.044 90 K HA 0.025 4.346 4.320 0.000 0.000 0.204 90 K C 2.368 178.971 176.600 0.005 0.000 1.045 90 K CA 0.608 56.942 56.287 0.078 0.000 0.951 90 K CB 0.134 32.681 32.500 0.079 0.000 0.738 90 K HN 0.194 nan 8.250 nan 0.000 0.443 91 L N 0.244 121.467 121.223 -0.001 0.000 2.418 91 L HA 0.124 4.464 4.340 0.000 0.000 0.218 91 L C 0.370 177.289 176.870 0.080 0.000 1.125 91 L CA 0.071 54.909 54.840 -0.002 0.000 0.835 91 L CB -0.018 41.995 42.059 -0.077 0.000 0.953 91 L HN 0.196 nan 8.230 nan 0.000 0.454 92 R N -0.036 120.511 120.500 0.079 0.000 3.333 92 R HA -0.140 4.200 4.340 0.000 0.000 0.256 92 R C -0.618 175.796 176.300 0.189 0.000 1.010 92 R CA 0.094 56.257 56.100 0.105 0.000 0.680 92 R CB -2.049 28.287 30.300 0.060 0.000 1.102 92 R HN 0.031 nan 8.270 nan 0.000 0.440 93 V N 1.117 121.121 119.914 0.150 0.000 2.485 93 V HA -0.017 4.103 4.120 0.000 0.000 0.287 93 V C 1.076 177.233 176.094 0.105 0.000 1.022 93 V CA -0.044 62.238 62.300 -0.031 0.000 1.067 93 V CB 0.930 32.622 31.823 -0.218 0.000 0.967 93 V HN 0.253 nan 8.190 nan 0.000 0.479 94 D N 7.493 127.955 120.400 0.104 0.000 2.450 94 D HA 0.059 4.699 4.640 0.000 0.000 0.247 94 D C -1.352 175.033 176.300 0.142 0.000 1.162 94 D CA -1.619 52.459 54.000 0.130 0.000 0.879 94 D CB 1.796 42.685 40.800 0.149 0.000 1.163 94 D HN 0.252 nan 8.370 nan 0.000 0.472 95 P HA -0.215 nan 4.420 nan 0.000 0.218 95 P C 1.564 178.989 177.300 0.208 0.000 1.150 95 P CA 0.507 63.747 63.100 0.234 0.000 0.841 95 P CB 0.192 31.936 31.700 0.074 0.000 0.784 96 V N -0.025 119.941 119.914 0.087 0.000 2.469 96 V HA -0.259 3.861 4.120 0.000 0.000 0.251 96 V C 1.923 177.984 176.094 -0.054 0.000 1.064 96 V CA 1.987 64.296 62.300 0.016 0.000 1.066 96 V CB -1.034 30.788 31.823 -0.002 0.000 0.667 96 V HN 0.144 nan 8.190 nan 0.000 0.461 97 N N -0.310 118.328 118.700 -0.103 0.000 2.244 97 N HA -0.126 4.614 4.740 0.000 0.000 0.183 97 N C 1.666 176.952 175.510 -0.374 0.000 1.016 97 N CA 1.664 54.544 53.050 -0.283 0.000 0.866 97 N CB -0.377 37.856 38.487 -0.423 0.000 0.980 97 N HN 0.552 nan 8.380 nan 0.000 0.430 98 F N 1.933 121.803 119.950 -0.133 0.000 2.171 98 F HA -0.084 4.443 4.527 0.000 0.000 0.300 98 F C 2.289 178.027 175.800 -0.104 0.000 1.090 98 F CA 1.069 58.999 58.000 -0.117 0.000 1.293 98 F CB -0.139 38.792 39.000 -0.115 0.000 1.013 98 F HN -0.037 nan 8.300 nan 0.000 0.486 99 K N 0.166 120.581 120.400 0.024 0.000 2.148 99 K HA -0.090 4.230 4.320 0.000 0.000 0.204 99 K C 1.966 178.507 176.600 -0.098 0.000 1.050 99 K CA 1.082 57.356 56.287 -0.020 0.000 0.942 99 K CB -0.342 32.133 32.500 -0.042 0.000 0.724 99 K HN 0.303 nan 8.250 nan 0.000 0.446 100 L N 0.468 121.539 121.223 -0.253 0.000 2.005 100 L HA -0.169 4.171 4.340 0.000 0.000 0.207 100 L C 2.398 179.179 176.870 -0.148 0.000 1.072 100 L CA 0.598 55.175 54.840 -0.439 0.000 0.744 100 L CB -0.460 41.133 42.059 -0.776 0.000 0.895 100 L HN 0.124 nan 8.230 nan 0.000 0.433 101 L N -0.627 120.509 121.223 -0.146 0.000 2.056 101 L HA -0.141 4.199 4.340 0.000 0.000 0.207 101 L C 2.607 179.480 176.870 0.006 0.000 1.078 101 L CA 1.680 56.471 54.840 -0.082 0.000 0.749 101 L CB -0.535 41.442 42.059 -0.137 0.000 0.901 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 S N -1.188 114.527 115.700 0.026 0.000 2.353 102 S HA -0.310 4.161 4.470 0.000 0.000 0.222 102 S C 1.956 176.631 174.600 0.124 0.000 1.035 102 S CA 1.612 59.858 58.200 0.077 0.000 1.025 102 S CB -0.651 62.597 63.200 0.079 0.000 0.902 102 S HN 0.786 nan 8.310 nan 0.000 0.440 103 H N 0.522 119.612 119.070 0.032 0.000 2.319 103 H HA -0.101 4.455 4.556 0.000 0.000 0.299 103 H C 2.090 177.462 175.328 0.072 0.000 1.092 103 H CA 1.963 58.051 56.048 0.067 0.000 1.302 103 H CB -0.750 29.051 29.762 0.064 0.000 1.373 103 H HN 0.385 nan 8.280 nan 0.000 0.497 104 C N 0.196 119.531 119.300 0.059 0.000 2.419 104 C HA -0.030 4.430 4.460 0.000 0.000 0.283 104 C C 2.885 177.842 174.990 -0.054 0.000 1.373 104 C CA 0.680 59.681 59.018 -0.029 0.000 1.781 104 C CB -1.171 26.607 27.740 0.062 0.000 1.886 104 C HN 0.562 nan 8.230 nan 0.000 0.520 105 L N -0.209 121.020 121.223 0.010 0.000 2.095 105 L HA -0.074 4.266 4.340 0.000 0.000 0.204 105 L C 2.545 179.436 176.870 0.036 0.000 1.080 105 L CA 1.164 56.047 54.840 0.072 0.000 0.759 105 L CB -0.443 41.709 42.059 0.156 0.000 0.914 105 L HN 0.345 nan 8.230 nan 0.000 0.439 106 L N -0.943 120.281 121.223 0.002 0.000 2.046 106 L HA -0.195 4.145 4.340 0.000 0.000 0.208 106 L C 2.511 179.193 176.870 -0.313 0.000 1.077 106 L CA 0.909 55.731 54.840 -0.031 0.000 0.747 106 L CB -0.478 41.614 42.059 0.054 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.693 119.009 119.914 -0.354 0.000 2.407 107 V HA -0.276 3.844 4.120 0.000 0.000 0.248 107 V C 2.513 178.400 176.094 -0.345 0.000 1.055 107 V CA 2.281 64.336 62.300 -0.409 0.000 1.049 107 V CB -0.788 30.790 31.823 -0.410 0.000 0.662 107 V HN 0.473 nan 8.190 nan 0.000 0.455 108 T N 0.225 114.641 114.554 -0.230 0.000 2.777 108 T HA -0.093 4.257 4.350 0.000 0.000 0.266 108 T C 1.867 176.436 174.700 -0.219 0.000 1.040 108 T CA 1.174 63.169 62.100 -0.175 0.000 1.141 108 T CB -0.250 68.570 68.868 -0.080 0.000 0.868 108 T HN 0.155 nan 8.240 nan 0.000 0.444 109 L N 1.329 122.430 121.223 -0.202 0.000 2.017 109 L HA 0.044 4.384 4.340 0.000 0.000 0.208 109 L C 2.814 179.466 176.870 -0.363 0.000 1.073 109 L CA 1.675 56.421 54.840 -0.156 0.000 0.745 109 L CB -1.390 40.694 42.059 0.041 0.000 0.894 109 L HN 0.228 nan 8.230 nan 0.000 0.432 110 A N -0.681 121.649 122.820 -0.816 0.000 1.883 110 A HA -0.176 4.144 4.320 0.000 0.000 0.217 110 A C 2.365 179.666 177.584 -0.471 0.000 1.186 110 A CA 1.887 53.318 52.037 -1.011 0.000 0.624 110 A CB -0.998 17.259 19.000 -1.239 0.000 0.822 110 A HN 0.394 nan 8.150 nan 0.000 0.444 111 A N -2.293 120.270 122.820 -0.429 0.000 2.172 111 A HA -0.081 4.239 4.320 0.000 0.000 0.216 111 A C 1.806 179.102 177.584 -0.480 0.000 1.154 111 A CA 1.360 53.152 52.037 -0.409 0.000 0.701 111 A CB -0.605 18.132 19.000 -0.438 0.000 0.789 111 A HN 0.695 nan 8.150 nan 0.000 0.465 112 H N -1.565 117.308 119.070 -0.327 0.000 2.855 112 H HA 0.292 4.848 4.556 0.000 0.000 0.259 112 H C -0.048 175.206 175.328 -0.123 0.000 0.972 112 H CA 0.223 56.099 56.048 -0.287 0.000 1.213 112 H CB 0.453 29.858 29.762 -0.595 0.000 1.451 112 H HN 0.333 nan 8.280 nan 0.000 0.484 113 L N 3.662 124.895 121.223 0.017 0.000 2.719 113 L HA 0.207 4.547 4.340 0.000 0.000 0.236 113 L C -1.508 175.407 176.870 0.076 0.000 1.221 113 L CA -1.359 53.529 54.840 0.079 0.000 1.048 113 L CB 0.849 42.995 42.059 0.145 0.000 1.364 113 L HN -0.055 nan 8.230 nan 0.000 0.447 114 P HA -0.294 nan 4.420 nan 0.000 0.215 114 P C 1.423 178.770 177.300 0.077 0.000 1.163 114 P CA 2.075 65.197 63.100 0.036 0.000 0.894 114 P CB 0.505 32.209 31.700 0.008 0.000 0.791 115 A N 0.765 123.626 122.820 0.068 0.000 1.897 115 A HA -0.136 4.184 4.320 0.000 0.000 0.215 115 A C 2.102 179.738 177.584 0.087 0.000 1.181 115 A CA 1.549 53.627 52.037 0.068 0.000 0.620 115 A CB -0.917 18.111 19.000 0.048 0.000 0.821 115 A HN 0.283 nan 8.150 nan 0.000 0.443 116 E N -0.842 119.421 120.200 0.106 0.000 2.427 116 E HA -0.056 4.294 4.350 0.000 0.000 0.196 116 E C 0.292 176.975 176.600 0.138 0.000 1.028 116 E CA 0.036 56.501 56.400 0.107 0.000 0.864 116 E CB -0.501 29.262 29.700 0.104 0.000 0.813 116 E HN 0.509 nan 8.360 nan 0.000 0.514 117 F N 4.320 124.293 119.950 0.038 0.000 2.666 117 F HA 0.070 4.597 4.527 0.000 0.000 0.362 117 F C 0.410 176.246 175.800 0.059 0.000 1.190 117 F CA -0.366 57.659 58.000 0.041 0.000 1.328 117 F CB -0.501 38.499 39.000 -0.000 0.000 1.682 117 F HN -0.190 nan 8.300 nan 0.000 0.623 118 T N 0.340 114.829 114.554 -0.109 0.000 2.816 118 T HA 0.273 4.623 4.350 0.000 0.000 0.282 118 T C -1.557 173.043 174.700 -0.166 0.000 0.993 118 T CA -1.585 60.465 62.100 -0.084 0.000 0.994 118 T CB 1.182 70.029 68.868 -0.036 0.000 1.025 118 T HN 0.051 nan 8.240 nan 0.000 0.529 119 P HA -0.079 nan 4.420 nan 0.000 0.215 119 P C 1.757 178.983 177.300 -0.123 0.000 1.157 119 P CA 1.745 64.793 63.100 -0.087 0.000 0.874 119 P CB -0.365 31.307 31.700 -0.047 0.000 0.790 120 A N -0.723 122.045 122.820 -0.086 0.000 1.883 120 A HA -0.183 4.137 4.320 0.000 0.000 0.217 120 A C 2.378 179.918 177.584 -0.073 0.000 1.186 120 A CA 2.004 53.999 52.037 -0.071 0.000 0.624 120 A CB -1.748 17.226 19.000 -0.043 0.000 0.822 120 A HN 0.019 nan 8.150 nan 0.000 0.444 121 V N -0.153 119.711 119.914 -0.084 0.000 2.332 121 V HA -0.337 3.783 4.120 0.000 0.000 0.248 121 V C 2.461 178.504 176.094 -0.085 0.000 1.055 121 V CA 2.414 64.673 62.300 -0.068 0.000 1.038 121 V CB -1.079 30.709 31.823 -0.058 0.000 0.651 121 V HN 0.867 nan 8.190 nan 0.000 0.450 122 H N 0.076 118.889 119.070 -0.428 0.000 2.352 122 H HA -0.208 4.348 4.556 0.000 0.000 0.299 122 H C 2.230 177.476 175.328 -0.137 0.000 1.097 122 H CA 1.480 57.221 56.048 -0.513 0.000 1.311 122 H CB 0.099 29.376 29.762 -0.808 0.000 1.377 122 H HN 0.434 nan 8.280 nan 0.000 0.504 123 A N 0.154 122.901 122.820 -0.121 0.000 1.902 123 A HA -0.149 4.171 4.320 0.000 0.000 0.217 123 A C 2.617 180.207 177.584 0.010 0.000 1.181 123 A CA 1.632 53.605 52.037 -0.106 0.000 0.623 123 A CB -0.712 18.217 19.000 -0.118 0.000 0.818 123 A HN 0.491 nan 8.150 nan 0.000 0.443 124 S N -0.094 115.619 115.700 0.023 0.000 2.356 124 S HA -0.090 4.380 4.470 0.000 0.000 0.223 124 S C 1.852 176.536 174.600 0.140 0.000 1.032 124 S CA 1.434 59.671 58.200 0.061 0.000 1.005 124 S CB -0.467 62.752 63.200 0.033 0.000 0.867 124 S HN 0.503 nan 8.310 nan 0.000 0.449 125 L N 1.079 122.406 121.223 0.173 0.000 2.046 125 L HA -0.185 4.155 4.340 0.000 0.000 0.208 125 L C 2.386 179.433 176.870 0.295 0.000 1.077 125 L CA 1.585 56.591 54.840 0.278 0.000 0.747 125 L CB -0.603 41.647 42.059 0.317 0.000 0.896 125 L HN 0.315 nan 8.230 nan 0.000 0.432 126 D N 0.103 120.652 120.400 0.248 0.000 2.117 126 D HA -0.252 4.388 4.640 0.000 0.000 0.197 126 D C 2.232 178.607 176.300 0.125 0.000 0.987 126 D CA 1.345 55.465 54.000 0.201 0.000 0.829 126 D CB 0.122 41.032 40.800 0.183 0.000 0.961 126 D HN 0.055 nan 8.370 nan 0.000 0.460 127 K N -1.183 119.284 120.400 0.112 0.000 2.103 127 K HA -0.119 4.201 4.320 0.000 0.000 0.204 127 K C 1.959 178.608 176.600 0.081 0.000 1.052 127 K CA 0.725 57.055 56.287 0.072 0.000 0.945 127 K CB -0.278 32.260 32.500 0.062 0.000 0.722 127 K HN 0.183 nan 8.250 nan 0.000 0.443 128 F N 1.468 121.422 119.950 0.007 0.000 2.102 128 F HA -0.125 4.402 4.527 0.000 0.000 0.298 128 F C 1.486 177.272 175.800 -0.024 0.000 1.105 128 F CA 1.336 59.326 58.000 -0.018 0.000 1.239 128 F CB -0.209 38.776 39.000 -0.024 0.000 0.991 128 F HN -0.063 nan 8.300 nan 0.000 0.474 129 L N -0.111 120.978 121.223 -0.223 0.000 2.156 129 L HA -0.096 4.244 4.340 0.000 0.000 0.208 129 L C 2.764 179.512 176.870 -0.204 0.000 1.095 129 L CA 0.963 55.627 54.840 -0.294 0.000 0.770 129 L CB -1.096 40.948 42.059 -0.026 0.000 0.914 129 L HN 0.270 nan 8.230 nan 0.000 0.439 130 A N -0.587 122.168 122.820 -0.107 0.000 1.898 130 A HA -0.150 4.171 4.320 0.000 0.000 0.216 130 A C 2.502 179.999 177.584 -0.144 0.000 1.181 130 A CA 1.821 53.807 52.037 -0.084 0.000 0.620 130 A CB -0.474 18.506 19.000 -0.034 0.000 0.819 130 A HN 0.348 nan 8.150 nan 0.000 0.442 131 S N -0.329 115.271 115.700 -0.167 0.000 2.368 131 S HA -0.132 4.338 4.470 0.000 0.000 0.225 131 S C 1.891 176.343 174.600 -0.247 0.000 1.030 131 S CA 1.417 59.514 58.200 -0.173 0.000 0.999 131 S CB -0.490 62.635 63.200 -0.124 0.000 0.844 131 S HN 0.324 nan 8.310 nan 0.000 0.459 132 V N 1.690 121.368 119.914 -0.393 0.000 2.295 132 V HA -0.170 3.950 4.120 0.000 0.000 0.246 132 V C 2.474 178.402 176.094 -0.276 0.000 1.049 132 V CA 1.922 63.994 62.300 -0.379 0.000 1.024 132 V CB -0.886 30.606 31.823 -0.551 0.000 0.648 132 V HN 0.432 nan 8.190 nan 0.000 0.447 133 S N -0.560 114.994 115.700 -0.243 0.000 2.370 133 S HA -0.236 4.234 4.470 0.000 0.000 0.226 133 S C 2.074 176.423 174.600 -0.420 0.000 1.033 133 S CA 2.020 60.047 58.200 -0.288 0.000 1.011 133 S CB -0.495 62.637 63.200 -0.113 0.000 0.852 133 S HN 0.673 nan 8.310 nan 0.000 0.457 134 T N 1.961 116.350 114.554 -0.274 0.000 2.699 134 T HA -0.095 4.255 4.350 0.000 0.000 0.268 134 T C 1.857 176.420 174.700 -0.228 0.000 1.036 134 T CA 1.320 63.279 62.100 -0.235 0.000 1.147 134 T CB -0.401 68.370 68.868 -0.162 0.000 0.862 134 T HN 0.183 nan 8.240 nan 0.000 0.446 135 V N 1.295 121.086 119.914 -0.204 0.000 2.427 135 V HA -0.042 4.078 4.120 0.000 0.000 0.248 135 V C 2.313 178.317 176.094 -0.151 0.000 1.051 135 V CA 1.278 63.492 62.300 -0.142 0.000 1.048 135 V CB -0.506 31.252 31.823 -0.108 0.000 0.666 135 V HN 0.485 nan 8.190 nan 0.000 0.456 136 L N 0.464 121.525 121.223 -0.269 0.000 2.395 136 L HA -0.038 4.303 4.340 0.000 0.000 0.218 136 L C 2.109 178.788 176.870 -0.318 0.000 1.130 136 L CA 1.642 56.315 54.840 -0.277 0.000 0.826 136 L CB -0.736 41.105 42.059 -0.362 0.000 0.941 136 L HN 0.551 nan 8.230 nan 0.000 0.451 137 T N -4.370 109.918 114.554 -0.442 0.000 3.134 137 T HA 0.127 4.477 4.350 0.000 0.000 0.260 137 T C 0.750 175.368 174.700 -0.137 0.000 1.027 137 T CA -0.159 61.738 62.100 -0.338 0.000 0.913 137 T CB -0.004 68.573 68.868 -0.486 0.000 1.046 137 T HN 0.217 nan 8.240 nan 0.000 0.553 138 S N 0.742 116.396 115.700 -0.076 0.000 2.693 138 S HA 0.628 5.098 4.470 0.000 0.000 0.276 138 S C -0.405 174.257 174.600 0.102 0.000 1.192 138 S CA -0.824 57.388 58.200 0.020 0.000 0.994 138 S CB 1.347 64.572 63.200 0.042 0.000 1.012 138 S HN 0.295 nan 8.310 nan 0.000 0.550 139 K N 1.717 122.213 120.400 0.161 0.000 2.897 139 K HA 0.144 4.464 4.320 0.000 0.000 0.243 139 K C -1.987 174.720 176.600 0.177 0.000 1.189 139 K CA -0.284 56.089 56.287 0.143 0.000 1.032 139 K CB 0.795 33.356 32.500 0.101 0.000 1.302 139 K HN 0.782 nan 8.250 nan 0.000 0.568 140 Y N 1.410 121.705 120.300 -0.008 0.000 2.417 140 Y HA 0.445 4.995 4.550 0.000 0.000 0.336 140 Y C 0.428 176.320 175.900 -0.012 0.000 0.961 140 Y CA -1.553 56.541 58.100 -0.009 0.000 1.215 140 Y CB 0.450 38.901 38.460 -0.016 0.000 1.120 140 Y HN 0.166 nan 8.280 nan 0.000 0.499 141 R N 0.000 120.482 120.500 -0.030 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 141 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535