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 1yih_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDA DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 H N 1.896 120.936 119.070 -0.050 0.000 2.499 2 H HA 0.523 5.080 4.556 0.002 0.000 0.262 2 H C -1.637 173.662 175.328 -0.047 0.000 1.363 2 H CA -0.092 55.930 56.048 -0.043 0.000 1.072 2 H CB -0.117 29.625 29.762 -0.033 0.000 1.602 2 H HN 0.248 nan 8.280 nan 0.000 0.526 3 L N 1.552 122.599 121.223 -0.295 0.000 2.295 3 L HA 0.245 4.587 4.340 0.002 0.000 0.285 3 L C 0.726 177.403 176.870 -0.322 0.000 1.035 3 L CA -0.622 54.052 54.840 -0.276 0.000 0.806 3 L CB 1.915 43.864 42.059 -0.182 0.000 1.214 3 L HN 0.185 nan 8.230 nan 0.000 0.426 4 T N 3.406 117.788 114.554 -0.287 0.000 2.910 4 T HA 0.125 4.476 4.350 0.002 0.000 0.293 4 T C -1.663 172.952 174.700 -0.141 0.000 1.015 4 T CA -0.941 61.034 62.100 -0.207 0.000 1.094 4 T CB 1.485 70.257 68.868 -0.160 0.000 0.968 4 T HN 0.399 nan 8.240 nan 0.000 0.521 5 P HA -0.118 nan 4.420 nan 0.000 0.217 5 P C 1.076 178.332 177.300 -0.074 0.000 1.148 5 P CA 1.043 64.094 63.100 -0.083 0.000 0.828 5 P CB 0.228 31.891 31.700 -0.062 0.000 0.783 6 E N -0.519 119.638 120.200 -0.071 0.000 2.106 6 E HA -0.153 4.198 4.350 0.002 0.000 0.192 6 E C 1.924 178.483 176.600 -0.069 0.000 0.984 6 E CA 1.087 57.451 56.400 -0.059 0.000 0.806 6 E CB -0.615 29.054 29.700 -0.050 0.000 0.750 6 E HN 0.413 nan 8.360 nan 0.000 0.458 7 E N 0.444 120.589 120.200 -0.092 0.000 2.112 7 E HA -0.088 4.264 4.350 0.002 0.000 0.190 7 E C 1.878 178.402 176.600 -0.126 0.000 0.979 7 E CA 0.616 56.952 56.400 -0.107 0.000 0.814 7 E CB 0.029 29.653 29.700 -0.127 0.000 0.762 7 E HN 0.110 nan 8.360 nan 0.000 0.460 8 K N 0.662 120.987 120.400 -0.125 0.000 2.009 8 K HA -0.169 4.152 4.320 0.002 0.000 0.210 8 K C 2.484 179.027 176.600 -0.095 0.000 1.049 8 K CA 1.668 57.879 56.287 -0.126 0.000 0.929 8 K CB -0.227 32.206 32.500 -0.111 0.000 0.714 8 K HN 0.029 nan 8.250 nan 0.000 0.440 9 S N 0.636 116.296 115.700 -0.067 0.000 2.382 9 S HA -0.137 4.334 4.470 0.002 0.000 0.228 9 S C 2.161 176.750 174.600 -0.018 0.000 1.027 9 S CA 1.168 59.346 58.200 -0.036 0.000 0.991 9 S CB -0.200 62.981 63.200 -0.030 0.000 0.823 9 S HN 0.313 nan 8.310 nan 0.000 0.469 10 A N 1.353 124.156 122.820 -0.028 0.000 1.877 10 A HA 0.058 4.379 4.320 0.002 0.000 0.216 10 A C 2.463 180.075 177.584 0.047 0.000 1.186 10 A CA 1.790 53.830 52.037 0.004 0.000 0.620 10 A CB -1.278 17.713 19.000 -0.015 0.000 0.822 10 A HN 0.492 nan 8.150 nan 0.000 0.443 11 V N -0.616 119.256 119.914 -0.069 0.000 2.233 11 V HA -0.258 3.863 4.120 0.002 0.000 0.247 11 V C 2.751 178.895 176.094 0.083 0.000 1.050 11 V CA 2.600 64.778 62.300 -0.202 0.000 1.010 11 V CB -1.315 30.191 31.823 -0.529 0.000 0.637 11 V HN 0.600 nan 8.190 nan 0.000 0.444 12 T N -0.009 114.560 114.554 0.025 0.000 2.665 12 T HA -0.233 4.118 4.350 0.002 0.000 0.268 12 T C 1.988 176.785 174.700 0.162 0.000 1.035 12 T CA 1.887 64.044 62.100 0.096 0.000 1.151 12 T CB -0.438 68.437 68.868 0.011 0.000 0.862 12 T HN 0.587 nan 8.240 nan 0.000 0.438 13 A N 1.382 124.268 122.820 0.110 0.000 1.902 13 A HA -0.008 4.314 4.320 0.002 0.000 0.217 13 A C 2.268 179.907 177.584 0.092 0.000 1.181 13 A CA 1.142 53.231 52.037 0.087 0.000 0.623 13 A CB -0.713 18.317 19.000 0.049 0.000 0.818 13 A HN 0.449 nan 8.150 nan 0.000 0.443 14 L N -1.308 119.988 121.223 0.122 0.000 2.072 14 L HA -0.093 4.248 4.340 0.002 0.000 0.205 14 L C 2.179 179.098 176.870 0.082 0.000 1.079 14 L CA 1.689 56.518 54.840 -0.019 0.000 0.752 14 L CB -1.104 40.974 42.059 0.033 0.000 0.906 14 L HN 0.762 nan 8.230 nan 0.000 0.436 15 W N 1.099 122.469 121.300 0.118 0.000 2.350 15 W HA -0.192 4.469 4.660 0.002 0.000 0.289 15 W C 1.908 178.503 176.519 0.126 0.000 1.215 15 W CA 1.301 58.748 57.345 0.170 0.000 1.236 15 W CB -0.213 29.377 29.460 0.217 0.000 1.130 15 W HN 0.358 nan 8.180 nan 0.000 0.541 16 G N 0.463 109.370 108.800 0.178 0.000 2.448 16 G HA2 -0.274 3.688 3.960 0.002 0.000 0.219 16 G HA3 -0.274 3.688 3.960 0.002 0.000 0.219 16 G C 1.444 176.362 174.900 0.030 0.000 1.127 16 G CA 0.697 45.851 45.100 0.091 0.000 0.766 16 G HN 0.252 nan 8.290 nan 0.000 0.552 17 K N -0.242 120.185 120.400 0.045 0.000 2.374 17 K HA 0.235 4.556 4.320 0.002 0.000 0.196 17 K C 0.043 176.729 176.600 0.143 0.000 1.023 17 K CA -0.334 56.029 56.287 0.128 0.000 1.103 17 K CB 1.042 33.703 32.500 0.269 0.000 0.848 17 K HN 0.110 nan 8.250 nan 0.000 0.528 18 V N 2.982 122.856 119.914 -0.067 0.000 2.508 18 V HA -0.005 4.117 4.120 0.002 0.000 0.281 18 V C 0.237 176.167 176.094 -0.272 0.000 1.041 18 V CA -0.658 61.491 62.300 -0.251 0.000 1.016 18 V CB 0.793 32.120 31.823 -0.825 0.000 0.984 18 V HN 0.256 nan 8.190 nan 0.000 0.478 19 N N 4.845 123.408 118.700 -0.229 0.000 2.469 19 N HA 0.104 4.845 4.740 0.002 0.000 0.239 19 N C 0.728 176.110 175.510 -0.214 0.000 1.053 19 N CA 0.052 52.998 53.050 -0.174 0.000 0.937 19 N CB 1.580 39.995 38.487 -0.120 0.000 1.163 19 N HN 0.410 nan 8.380 nan 0.000 0.509 20 V N 3.563 123.366 119.914 -0.184 0.000 2.392 20 V HA -0.253 3.869 4.120 0.002 0.000 0.249 20 V C 1.189 177.232 176.094 -0.085 0.000 1.059 20 V CA 1.876 64.097 62.300 -0.132 0.000 1.051 20 V CB -0.265 31.526 31.823 -0.052 0.000 0.658 20 V HN 0.600 nan 8.190 nan 0.000 0.455 21 D N -0.397 119.962 120.400 -0.069 0.000 2.084 21 D HA -0.157 4.484 4.640 0.002 0.000 0.194 21 D C 2.240 178.508 176.300 -0.054 0.000 0.990 21 D CA 1.529 55.502 54.000 -0.046 0.000 0.826 21 D CB -0.162 40.618 40.800 -0.034 0.000 0.971 21 D HN 0.551 nan 8.370 nan 0.000 0.453 22 E N 0.046 120.205 120.200 -0.068 0.000 2.072 22 E HA -0.071 4.280 4.350 0.002 0.000 0.190 22 E C 2.241 178.786 176.600 -0.092 0.000 0.982 22 E CA 0.507 56.880 56.400 -0.044 0.000 0.803 22 E CB 0.093 29.801 29.700 0.012 0.000 0.755 22 E HN 0.065 nan 8.360 nan 0.000 0.453 23 V N 0.997 120.783 119.914 -0.214 0.000 2.358 23 V HA -0.161 3.960 4.120 0.002 0.000 0.246 23 V C 2.338 178.341 176.094 -0.151 0.000 1.047 23 V CA 1.955 64.080 62.300 -0.290 0.000 1.035 23 V CB -0.850 30.711 31.823 -0.437 0.000 0.658 23 V HN 0.402 nan 8.190 nan 0.000 0.452 24 G N 0.048 108.788 108.800 -0.100 0.000 2.418 24 G HA2 -0.141 3.821 3.960 0.002 0.000 0.217 24 G HA3 -0.141 3.821 3.960 0.002 0.000 0.217 24 G C 1.618 176.491 174.900 -0.046 0.000 1.158 24 G CA 0.926 45.992 45.100 -0.057 0.000 0.771 24 G HN 0.574 nan 8.290 nan 0.000 0.545 25 G N 0.174 108.951 108.800 -0.039 0.000 2.402 25 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 25 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 25 G C 1.551 176.438 174.900 -0.021 0.000 1.162 25 G CA 1.080 46.167 45.100 -0.022 0.000 0.777 25 G HN 0.498 nan 8.290 nan 0.000 0.539 26 E N 0.207 120.395 120.200 -0.020 0.000 2.072 26 E HA -0.021 4.330 4.350 0.002 0.000 0.191 26 E C 2.872 179.457 176.600 -0.024 0.000 0.985 26 E CA 0.778 57.175 56.400 -0.005 0.000 0.801 26 E CB -0.129 29.599 29.700 0.046 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.452 27 A N 0.943 123.736 122.820 -0.044 0.000 1.858 27 A HA -0.174 4.147 4.320 0.002 0.000 0.216 27 A C 2.103 179.669 177.584 -0.029 0.000 1.190 27 A CA 1.099 53.109 52.037 -0.045 0.000 0.617 27 A CB -0.683 18.273 19.000 -0.074 0.000 0.827 27 A HN 0.308 nan 8.150 nan 0.000 0.443 28 L N 0.086 121.289 121.223 -0.032 0.000 2.046 28 L HA -0.026 4.315 4.340 0.002 0.000 0.208 28 L C 2.486 179.329 176.870 -0.046 0.000 1.077 28 L CA 2.181 56.999 54.840 -0.037 0.000 0.747 28 L CB -1.076 40.955 42.059 -0.046 0.000 0.896 28 L HN 0.348 nan 8.230 nan 0.000 0.432 29 G N -1.063 107.715 108.800 -0.037 0.000 2.421 29 G HA2 -0.280 3.682 3.960 0.002 0.000 0.216 29 G HA3 -0.280 3.682 3.960 0.002 0.000 0.216 29 G C 1.784 176.659 174.900 -0.043 0.000 1.171 29 G CA 0.777 45.856 45.100 -0.035 0.000 0.775 29 G HN 0.350 nan 8.290 nan 0.000 0.543 30 R N -0.516 119.957 120.500 -0.044 0.000 2.120 30 R HA 0.037 4.378 4.340 0.002 0.000 0.234 30 R C 2.494 178.757 176.300 -0.062 0.000 1.123 30 R CA 0.936 56.996 56.100 -0.066 0.000 0.975 30 R CB -0.446 29.815 30.300 -0.065 0.000 0.866 30 R HN 0.389 nan 8.270 nan 0.000 0.446 31 L N 1.034 122.253 121.223 -0.006 0.000 1.989 31 L HA -0.198 4.143 4.340 0.002 0.000 0.211 31 L C 1.863 178.734 176.870 0.002 0.000 1.071 31 L CA 1.789 56.666 54.840 0.062 0.000 0.749 31 L CB -0.294 41.811 42.059 0.077 0.000 0.890 31 L HN 0.147 nan 8.230 nan 0.000 0.431 32 L N -1.633 119.576 121.223 -0.024 0.000 2.201 32 L HA -0.161 4.180 4.340 0.002 0.000 0.212 32 L C 2.321 179.142 176.870 -0.081 0.000 1.105 32 L CA 0.739 55.560 54.840 -0.031 0.000 0.775 32 L CB -0.636 41.417 42.059 -0.009 0.000 0.913 32 L HN 0.197 nan 8.230 nan 0.000 0.440 33 V N -0.881 118.969 119.914 -0.107 0.000 2.331 33 V HA -0.152 3.970 4.120 0.002 0.000 0.242 33 V C 2.358 178.317 176.094 -0.224 0.000 1.034 33 V CA 1.125 63.348 62.300 -0.128 0.000 1.027 33 V CB 0.105 31.865 31.823 -0.104 0.000 0.667 33 V HN 0.141 nan 8.190 nan 0.000 0.457 34 V N -1.277 118.427 119.914 -0.349 0.000 2.358 34 V HA -0.139 3.982 4.120 0.002 0.000 0.246 34 V C 0.822 176.328 176.094 -0.979 0.000 1.047 34 V CA 1.437 63.338 62.300 -0.664 0.000 1.035 34 V CB -0.616 30.731 31.823 -0.793 0.000 0.658 34 V HN 0.631 nan 8.190 nan 0.000 0.452 35 Y N 0.274 120.305 120.300 -0.448 0.000 2.658 35 Y HA 0.389 4.940 4.550 0.002 0.000 0.362 35 Y C -1.640 173.750 175.900 -0.851 0.000 1.017 35 Y CA -2.944 54.512 58.100 -1.072 0.000 1.134 35 Y CB 0.280 37.994 38.460 -1.244 0.000 1.144 35 Y HN 0.131 nan 8.280 nan 0.000 0.655 36 P HA -0.207 nan 4.420 nan 0.000 0.220 36 P C 1.052 178.372 177.300 0.033 0.000 1.144 36 P CA 1.601 64.656 63.100 -0.076 0.000 0.800 36 P CB -0.047 31.663 31.700 0.018 0.000 0.772 37 W N 1.099 122.452 121.300 0.088 0.000 2.525 37 W HA -0.063 4.598 4.660 0.002 0.000 0.259 37 W C 1.618 178.159 176.519 0.037 0.000 1.253 37 W CA 1.463 58.831 57.345 0.039 0.000 1.262 37 W CB -2.370 27.110 29.460 0.034 0.000 1.122 37 W HN -0.048 nan 8.180 nan 0.000 0.607 38 T N -1.686 112.848 114.554 -0.033 0.000 3.055 38 T HA -0.101 4.251 4.350 0.002 0.000 0.265 38 T C 1.486 176.334 174.700 0.248 0.000 1.111 38 T CA 1.211 63.418 62.100 0.179 0.000 1.118 38 T CB -0.498 68.434 68.868 0.106 0.000 0.909 38 T HN 0.449 nan 8.240 nan 0.000 0.501 39 Q N 1.141 121.015 119.800 0.122 0.000 2.364 39 Q HA -0.058 4.283 4.340 0.002 0.000 0.207 39 Q C 2.520 178.519 176.000 -0.002 0.000 0.970 39 Q CA 0.945 56.828 55.803 0.133 0.000 0.888 39 Q CB -0.358 28.424 28.738 0.074 0.000 0.951 39 Q HN 0.725 nan 8.270 nan 0.000 0.469 40 R N 0.401 120.800 120.500 -0.168 0.000 2.170 40 R HA -0.164 4.177 4.340 0.002 0.000 0.242 40 R C 1.001 177.006 176.300 -0.493 0.000 1.145 40 R CA 1.574 57.449 56.100 -0.374 0.000 0.984 40 R CB -0.405 29.557 30.300 -0.563 0.000 0.869 40 R HN 0.257 nan 8.270 nan 0.000 0.455 41 F N -0.473 119.289 119.950 -0.313 0.000 2.754 41 F HA 0.247 4.776 4.527 0.002 0.000 0.297 41 F C 0.613 175.862 175.800 -0.918 0.000 1.122 41 F CA 0.006 57.622 58.000 -0.641 0.000 1.400 41 F CB 0.286 38.784 39.000 -0.837 0.000 1.117 41 F HN -0.134 nan 8.300 nan 0.000 0.587 42 F N -0.080 119.755 119.950 -0.193 0.000 2.879 42 F HA 0.277 4.805 4.527 0.002 0.000 0.354 42 F C 1.344 176.956 175.800 -0.314 0.000 1.291 42 F CA -0.457 57.200 58.000 -0.572 0.000 1.238 42 F CB -0.037 38.465 39.000 -0.830 0.000 1.005 42 F HN -0.168 nan 8.300 nan 0.000 0.508 43 E N 0.278 120.448 120.200 -0.051 0.000 2.110 43 E HA -0.164 4.187 4.350 0.002 0.000 0.193 43 E C 2.287 178.942 176.600 0.091 0.000 0.988 43 E CA 1.535 57.945 56.400 0.017 0.000 0.804 43 E CB -0.179 29.514 29.700 -0.012 0.000 0.745 43 E HN 0.430 nan 8.360 nan 0.000 0.458 44 S N -0.331 115.448 115.700 0.132 0.000 2.515 44 S HA 0.008 4.480 4.470 0.002 0.000 0.231 44 S C 1.845 176.676 174.600 0.385 0.000 0.987 44 S CA 0.176 58.510 58.200 0.223 0.000 0.936 44 S CB -0.634 62.697 63.200 0.218 0.000 0.766 44 S HN 0.219 nan 8.310 nan 0.000 0.528 45 F N 2.055 122.061 119.950 0.092 0.000 2.456 45 F HA 0.295 4.824 4.527 0.002 0.000 0.298 45 F C 1.981 177.809 175.800 0.048 0.000 1.104 45 F CA 0.126 58.169 58.000 0.072 0.000 1.435 45 F CB 0.027 39.077 39.000 0.084 0.000 1.078 45 F HN 0.613 nan 8.300 nan 0.000 0.546 46 G N 0.375 109.317 108.800 0.238 0.000 2.301 46 G HA2 -0.204 3.757 3.960 0.002 0.000 0.194 46 G HA3 -0.204 3.757 3.960 0.002 0.000 0.194 46 G C -1.585 173.378 174.900 0.105 0.000 1.266 46 G CA -0.457 44.723 45.100 0.134 0.000 1.210 46 G HN 0.104 nan 8.290 nan 0.000 0.524 47 D N 0.961 121.407 120.400 0.076 0.000 2.338 47 D HA 0.493 5.134 4.640 0.002 0.000 0.255 47 D C 0.971 177.306 176.300 0.057 0.000 1.237 47 D CA -0.049 53.984 54.000 0.055 0.000 0.883 47 D CB 0.235 41.058 40.800 0.039 0.000 1.087 47 D HN 0.472 nan 8.370 nan 0.000 0.485 48 L N 3.138 124.393 121.223 0.053 0.000 3.202 48 L HA 0.185 4.527 4.340 0.002 0.000 0.278 48 L C 1.541 178.428 176.870 0.028 0.000 1.268 48 L CA -0.292 54.575 54.840 0.046 0.000 1.034 48 L CB 0.315 42.410 42.059 0.060 0.000 1.407 48 L HN 0.280 nan 8.230 nan 0.000 0.581 49 S N -0.324 115.390 115.700 0.024 0.000 2.419 49 S HA -0.056 4.415 4.470 0.002 0.000 0.233 49 S C 1.030 175.636 174.600 0.009 0.000 1.016 49 S CA 1.412 59.622 58.200 0.016 0.000 0.974 49 S CB -0.247 62.962 63.200 0.015 0.000 0.786 49 S HN 0.681 nan 8.310 nan 0.000 0.492 50 T N -2.822 111.735 114.554 0.006 0.000 2.883 50 T HA 0.431 4.783 4.350 0.002 0.000 0.301 50 T C -2.824 171.871 174.700 -0.008 0.000 1.158 50 T CA -1.883 60.215 62.100 -0.003 0.000 1.007 50 T CB 1.728 70.595 68.868 -0.002 0.000 1.186 50 T HN -0.298 nan 8.240 nan 0.000 0.499 51 P HA -0.146 nan 4.420 nan 0.000 0.215 51 P C 1.120 178.409 177.300 -0.017 0.000 1.163 51 P CA 1.436 64.520 63.100 -0.026 0.000 0.894 51 P CB -0.053 31.627 31.700 -0.034 0.000 0.791 52 D N -0.411 119.981 120.400 -0.013 0.000 2.117 52 D HA -0.143 4.498 4.640 0.002 0.000 0.197 52 D C 1.967 178.265 176.300 -0.002 0.000 0.987 52 D CA 1.638 55.633 54.000 -0.009 0.000 0.829 52 D CB -0.611 40.184 40.800 -0.008 0.000 0.961 52 D HN 0.135 nan 8.370 nan 0.000 0.460 53 A N 1.118 123.940 122.820 0.003 0.000 1.933 53 A HA -0.098 4.224 4.320 0.002 0.000 0.218 53 A C 2.608 180.203 177.584 0.019 0.000 1.175 53 A CA 1.017 53.061 52.037 0.012 0.000 0.628 53 A CB -0.669 18.341 19.000 0.017 0.000 0.814 53 A HN 0.127 nan 8.150 nan 0.000 0.444 54 V N 0.228 120.150 119.914 0.013 0.000 2.270 54 V HA -0.250 3.871 4.120 0.002 0.000 0.245 54 V C 2.648 178.747 176.094 0.009 0.000 1.043 54 V CA 1.961 64.271 62.300 0.016 0.000 1.014 54 V CB -0.670 31.154 31.823 0.002 0.000 0.645 54 V HN 0.526 nan 8.190 nan 0.000 0.447 55 M N 0.609 120.207 119.600 -0.003 0.000 2.296 55 M HA -0.019 4.462 4.480 0.002 0.000 0.265 55 M C 2.162 178.461 176.300 -0.002 0.000 1.064 55 M CA 1.891 57.188 55.300 -0.006 0.000 1.109 55 M CB -1.641 30.953 32.600 -0.011 0.000 1.396 55 M HN 0.444 nan 8.290 nan 0.000 0.430 56 G N 0.298 109.098 108.800 0.000 0.000 2.683 56 G HA2 -0.108 3.854 3.960 0.002 0.000 0.213 56 G HA3 -0.108 3.854 3.960 0.002 0.000 0.213 56 G C 0.781 175.682 174.900 0.001 0.000 1.142 56 G CA -0.218 44.881 45.100 -0.001 0.000 0.793 56 G HN 0.419 nan 8.290 nan 0.000 0.534 57 N N 1.692 120.398 118.700 0.011 0.000 2.429 57 N HA 0.040 4.781 4.740 0.002 0.000 0.271 57 N C -1.055 174.450 175.510 -0.009 0.000 1.272 57 N CA -1.215 51.844 53.050 0.015 0.000 0.921 57 N CB 1.849 40.369 38.487 0.055 0.000 1.128 57 N HN 0.046 nan 8.380 nan 0.000 0.481 58 P HA -0.128 nan 4.420 nan 0.000 0.218 58 P C 0.801 178.039 177.300 -0.104 0.000 1.149 58 P CA 1.270 64.338 63.100 -0.053 0.000 0.817 58 P CB 0.477 32.147 31.700 -0.051 0.000 0.785 59 K N -0.372 119.921 120.400 -0.178 0.000 2.097 59 K HA -0.042 4.279 4.320 0.002 0.000 0.205 59 K C 2.139 178.523 176.600 -0.360 0.000 1.050 59 K CA 0.877 56.894 56.287 -0.450 0.000 0.938 59 K CB -0.504 31.515 32.500 -0.802 0.000 0.718 59 K HN -0.052 nan 8.250 nan 0.000 0.442 60 V N 1.636 121.517 119.914 -0.056 0.000 2.270 60 V HA -0.275 3.846 4.120 0.002 0.000 0.245 60 V C 1.889 178.009 176.094 0.043 0.000 1.043 60 V CA 1.785 64.152 62.300 0.112 0.000 1.014 60 V CB -0.309 31.572 31.823 0.097 0.000 0.645 60 V HN 0.282 nan 8.190 nan 0.000 0.447 61 K N 0.661 121.062 120.400 0.001 0.000 2.032 61 K HA -0.162 4.160 4.320 0.002 0.000 0.209 61 K C 2.269 178.867 176.600 -0.003 0.000 1.048 61 K CA 1.707 57.990 56.287 -0.006 0.000 0.927 61 K CB -0.590 31.900 32.500 -0.015 0.000 0.712 61 K HN 0.461 nan 8.250 nan 0.000 0.441 62 A N 0.807 123.617 122.820 -0.016 0.000 1.933 62 A HA -0.227 4.094 4.320 0.002 0.000 0.218 62 A C 2.033 179.645 177.584 0.048 0.000 1.175 62 A CA 1.911 53.946 52.037 -0.004 0.000 0.628 62 A CB -0.719 18.258 19.000 -0.037 0.000 0.814 62 A HN 0.426 nan 8.150 nan 0.000 0.444 63 H N -0.558 118.499 119.070 -0.022 0.000 2.395 63 H HA 0.067 4.624 4.556 0.002 0.000 0.299 63 H C 2.135 177.507 175.328 0.073 0.000 1.070 63 H CA 1.518 57.609 56.048 0.072 0.000 1.356 63 H CB -0.470 29.416 29.762 0.207 0.000 1.401 63 H HN 0.333 nan 8.280 nan 0.000 0.524 64 G N 0.481 109.285 108.800 0.007 0.000 2.440 64 G HA2 -0.338 3.624 3.960 0.002 0.000 0.218 64 G HA3 -0.338 3.624 3.960 0.002 0.000 0.218 64 G C 1.694 176.564 174.900 -0.050 0.000 1.154 64 G CA 0.883 45.955 45.100 -0.047 0.000 0.767 64 G HN 0.465 nan 8.290 nan 0.000 0.552 65 K N 0.556 120.942 120.400 -0.024 0.000 2.148 65 K HA -0.017 4.304 4.320 0.002 0.000 0.204 65 K C 2.355 178.963 176.600 0.015 0.000 1.050 65 K CA 1.362 57.649 56.287 0.001 0.000 0.942 65 K CB -0.171 32.332 32.500 0.005 0.000 0.724 65 K HN 0.305 nan 8.250 nan 0.000 0.446 66 K N 0.337 120.726 120.400 -0.018 0.000 2.057 66 K HA -0.086 4.235 4.320 0.002 0.000 0.206 66 K C 1.858 178.453 176.600 -0.008 0.000 1.050 66 K CA 1.229 57.514 56.287 -0.003 0.000 0.935 66 K CB 0.082 32.586 32.500 0.006 0.000 0.715 66 K HN -0.012 nan 8.250 nan 0.000 0.439 67 V N 1.781 121.628 119.914 -0.112 0.000 2.261 67 V HA -0.258 3.863 4.120 0.002 0.000 0.246 67 V C 2.353 178.510 176.094 0.105 0.000 1.047 67 V CA 1.468 63.749 62.300 -0.031 0.000 1.015 67 V CB -0.363 31.387 31.823 -0.121 0.000 0.642 67 V HN 0.412 nan 8.190 nan 0.000 0.446 68 L N 0.301 121.587 121.223 0.105 0.000 2.191 68 L HA -0.101 4.240 4.340 0.002 0.000 0.212 68 L C 2.464 179.548 176.870 0.357 0.000 1.103 68 L CA 1.863 56.844 54.840 0.235 0.000 0.769 68 L CB -1.275 40.880 42.059 0.160 0.000 0.908 68 L HN 0.510 nan 8.230 nan 0.000 0.438 69 G N -0.559 108.382 108.800 0.234 0.000 2.433 69 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 69 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 69 G C 1.740 176.782 174.900 0.236 0.000 1.186 69 G CA 0.797 46.029 45.100 0.220 0.000 0.779 69 G HN 0.484 nan 8.290 nan 0.000 0.543 70 A N 0.286 123.244 122.820 0.230 0.000 1.902 70 A HA 0.036 4.358 4.320 0.002 0.000 0.217 70 A C 2.185 179.979 177.584 0.350 0.000 1.181 70 A CA 1.602 53.797 52.037 0.264 0.000 0.623 70 A CB -0.600 18.577 19.000 0.295 0.000 0.818 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 F N 1.193 121.263 119.950 0.200 0.000 2.095 71 F HA -0.212 4.316 4.527 0.002 0.000 0.298 71 F C 2.650 178.489 175.800 0.065 0.000 1.104 71 F CA 2.010 60.095 58.000 0.142 0.000 1.232 71 F CB -0.347 38.702 39.000 0.082 0.000 0.987 71 F HN 0.207 nan 8.300 nan 0.000 0.475 72 S N 0.186 116.072 115.700 0.310 0.000 2.374 72 S HA -0.238 4.234 4.470 0.002 0.000 0.227 72 S C 1.533 176.166 174.600 0.056 0.000 1.037 72 S CA 1.670 60.011 58.200 0.234 0.000 1.024 72 S CB -0.506 62.981 63.200 0.478 0.000 0.861 72 S HN 0.482 nan 8.310 nan 0.000 0.456 73 D N 0.729 121.169 120.400 0.068 0.000 2.178 73 D HA 0.002 4.644 4.640 0.002 0.000 0.202 73 D C 2.073 178.354 176.300 -0.033 0.000 0.974 73 D CA 1.042 55.056 54.000 0.023 0.000 0.841 73 D CB -0.831 39.950 40.800 -0.032 0.000 0.953 73 D HN 0.474 nan 8.370 nan 0.000 0.478 74 G N 0.715 109.422 108.800 -0.156 0.000 2.422 74 G HA2 -0.154 3.808 3.960 0.002 0.000 0.218 74 G HA3 -0.154 3.808 3.960 0.002 0.000 0.218 74 G C 1.640 176.424 174.900 -0.193 0.000 1.140 74 G CA 0.050 45.012 45.100 -0.231 0.000 0.775 74 G HN 0.253 nan 8.290 nan 0.000 0.545 75 L N 0.469 121.514 121.223 -0.297 0.000 2.362 75 L HA 0.040 4.381 4.340 0.002 0.000 0.219 75 L C 3.068 179.830 176.870 -0.181 0.000 1.134 75 L CA 0.728 55.365 54.840 -0.338 0.000 0.807 75 L CB -0.185 41.557 42.059 -0.529 0.000 0.927 75 L HN 0.336 nan 8.230 nan 0.000 0.447 76 A N -1.355 121.414 122.820 -0.085 0.000 2.178 76 A HA -0.056 4.266 4.320 0.002 0.000 0.211 76 A C 0.627 178.003 177.584 -0.347 0.000 1.157 76 A CA 0.547 52.506 52.037 -0.130 0.000 0.780 76 A CB -0.375 18.606 19.000 -0.032 0.000 0.828 76 A HN 0.481 nan 8.150 nan 0.000 0.476 77 H N -1.418 117.549 119.070 -0.172 0.000 2.676 77 H HA 0.314 4.871 4.556 0.002 0.000 0.238 77 H C 0.541 175.770 175.328 -0.165 0.000 1.276 77 H CA -0.598 55.349 56.048 -0.167 0.000 0.983 77 H CB 0.289 29.925 29.762 -0.209 0.000 2.000 77 H HN 0.163 nan 8.280 nan 0.000 0.584 78 L N 0.611 121.782 121.223 -0.086 0.000 2.450 78 L HA -0.098 4.243 4.340 0.002 0.000 0.224 78 L C 0.933 177.755 176.870 -0.080 0.000 1.149 78 L CA 1.493 56.270 54.840 -0.105 0.000 0.816 78 L CB -0.069 41.904 42.059 -0.143 0.000 0.932 78 L HN 0.433 nan 8.230 nan 0.000 0.449 79 D N -1.664 118.695 120.400 -0.068 0.000 2.349 79 D HA 0.040 4.682 4.640 0.002 0.000 0.214 79 D C 0.384 176.658 176.300 -0.042 0.000 1.063 79 D CA 0.288 54.255 54.000 -0.055 0.000 0.847 79 D CB 0.249 41.013 40.800 -0.059 0.000 0.933 79 D HN 0.210 nan 8.370 nan 0.000 0.513 80 N N 0.381 119.058 118.700 -0.037 0.000 2.725 80 N HA 0.083 4.824 4.740 0.002 0.000 0.225 80 N C 0.569 176.042 175.510 -0.061 0.000 1.465 80 N CA -0.011 53.014 53.050 -0.041 0.000 0.830 80 N CB -0.063 38.408 38.487 -0.027 0.000 1.460 80 N HN -0.154 nan 8.380 nan 0.000 0.538 81 L N 0.045 121.240 121.223 -0.046 0.000 2.141 81 L HA -0.017 4.324 4.340 0.002 0.000 0.209 81 L C 2.093 178.984 176.870 0.036 0.000 1.094 81 L CA 0.905 55.744 54.840 -0.002 0.000 0.763 81 L CB -0.080 42.027 42.059 0.080 0.000 0.908 81 L HN 0.266 nan 8.230 nan 0.000 0.437 82 K N 0.399 120.790 120.400 -0.016 0.000 1.991 82 K HA -0.135 4.186 4.320 0.002 0.000 0.212 82 K C 2.062 178.663 176.600 0.003 0.000 1.049 82 K CA 1.653 57.921 56.287 -0.032 0.000 0.932 82 K CB -0.700 31.690 32.500 -0.184 0.000 0.717 82 K HN 0.298 nan 8.250 nan 0.000 0.441 83 G N -0.975 107.798 108.800 -0.045 0.000 2.422 83 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 83 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 83 G C 1.382 176.205 174.900 -0.128 0.000 1.140 83 G CA 1.368 46.437 45.100 -0.051 0.000 0.775 83 G HN 0.318 nan 8.290 nan 0.000 0.545 84 T N 0.329 114.732 114.554 -0.253 0.000 2.904 84 T HA 0.033 4.384 4.350 0.002 0.000 0.267 84 T C 1.535 175.903 174.700 -0.554 0.000 1.059 84 T CA 0.601 62.388 62.100 -0.523 0.000 1.137 84 T CB -0.214 68.164 68.868 -0.817 0.000 0.879 84 T HN 0.335 nan 8.240 nan 0.000 0.467 85 F N 0.300 120.196 119.950 -0.090 0.000 2.653 85 F HA 0.490 5.019 4.527 0.002 0.000 0.304 85 F C 2.140 177.930 175.800 -0.016 0.000 1.092 85 F CA -0.555 57.403 58.000 -0.070 0.000 1.279 85 F CB -0.054 38.878 39.000 -0.112 0.000 1.044 85 F HN 0.061 nan 8.300 nan 0.000 0.564 86 A N 0.349 123.247 122.820 0.130 0.000 1.892 86 A HA -0.224 4.097 4.320 0.002 0.000 0.218 86 A C 2.251 179.897 177.584 0.103 0.000 1.188 86 A CA 2.675 54.787 52.037 0.125 0.000 0.631 86 A CB -1.168 17.885 19.000 0.089 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.447 87 T N -0.314 114.286 114.554 0.076 0.000 2.821 87 T HA -0.079 4.273 4.350 0.002 0.000 0.267 87 T C 1.748 176.516 174.700 0.114 0.000 1.046 87 T CA 1.389 63.531 62.100 0.070 0.000 1.139 87 T CB -0.269 68.624 68.868 0.041 0.000 0.871 87 T HN 0.206 nan 8.240 nan 0.000 0.454 88 L N 1.020 122.346 121.223 0.171 0.000 2.141 88 L HA 0.083 4.424 4.340 0.002 0.000 0.209 88 L C 2.634 179.682 176.870 0.297 0.000 1.094 88 L CA 1.225 56.223 54.840 0.263 0.000 0.763 88 L CB -0.901 41.343 42.059 0.309 0.000 0.908 88 L HN 0.185 nan 8.230 nan 0.000 0.437 89 S N -0.579 115.235 115.700 0.190 0.000 2.355 89 S HA -0.178 4.293 4.470 0.002 0.000 0.222 89 S C 1.795 176.470 174.600 0.125 0.000 1.031 89 S CA 1.397 59.709 58.200 0.185 0.000 0.993 89 S CB -0.117 63.196 63.200 0.188 0.000 0.859 89 S HN 0.636 nan 8.310 nan 0.000 0.453 90 E N 0.723 120.967 120.200 0.074 0.000 2.150 90 E HA -0.112 4.239 4.350 0.002 0.000 0.193 90 E C 2.090 178.681 176.600 -0.015 0.000 0.985 90 E CA 0.988 57.391 56.400 0.004 0.000 0.814 90 E CB -0.334 29.373 29.700 0.012 0.000 0.752 90 E HN 0.431 nan 8.360 nan 0.000 0.466 91 L N 0.942 122.188 121.223 0.038 0.000 2.017 91 L HA -0.159 4.183 4.340 0.002 0.000 0.208 91 L C 2.024 178.844 176.870 -0.083 0.000 1.073 91 L CA 2.018 56.845 54.840 -0.022 0.000 0.745 91 L CB -0.413 41.648 42.059 0.003 0.000 0.894 91 L HN 0.021 nan 8.230 nan 0.000 0.432 92 H N -1.965 117.110 119.070 0.008 0.000 2.421 92 H HA -0.164 4.393 4.556 0.002 0.000 0.298 92 H C 2.311 177.596 175.328 -0.072 0.000 1.087 92 H CA 1.763 57.857 56.048 0.077 0.000 1.330 92 H CB -0.511 29.481 29.762 0.384 0.000 1.388 92 H HN 0.550 nan 8.280 nan 0.000 0.526 93 C N 0.377 119.527 119.300 -0.250 0.000 2.863 93 C HA -0.100 4.361 4.460 0.002 0.000 0.288 93 C C 2.316 177.126 174.990 -0.300 0.000 1.289 93 C CA 1.059 59.711 59.018 -0.611 0.000 1.720 93 C CB -0.503 26.628 27.740 -1.016 0.000 2.153 93 C HN 0.581 nan 8.230 nan 0.000 0.497 94 D N 0.155 120.422 120.400 -0.222 0.000 2.144 94 D HA -0.079 4.562 4.640 0.002 0.000 0.200 94 D C 2.073 178.196 176.300 -0.295 0.000 0.978 94 D CA 1.353 55.264 54.000 -0.149 0.000 0.833 94 D CB -0.279 40.513 40.800 -0.013 0.000 0.961 94 D HN 0.447 nan 8.370 nan 0.000 0.470 95 K N -0.160 120.046 120.400 -0.323 0.000 2.172 95 K HA 0.231 4.552 4.320 0.002 0.000 0.203 95 K C 2.141 178.440 176.600 -0.502 0.000 1.040 95 K CA 0.178 56.264 56.287 -0.336 0.000 0.974 95 K CB 0.021 32.415 32.500 -0.177 0.000 0.857 95 K HN -0.012 nan 8.250 nan 0.000 0.464 96 L N 0.031 121.021 121.223 -0.390 0.000 2.341 96 L HA 0.048 4.389 4.340 0.002 0.000 0.214 96 L C -0.262 176.515 176.870 -0.155 0.000 1.115 96 L CA 0.196 54.876 54.840 -0.267 0.000 0.820 96 L CB -0.446 41.462 42.059 -0.252 0.000 0.944 96 L HN 0.418 nan 8.230 nan 0.000 0.452 97 H N -0.847 118.233 119.070 0.017 0.000 2.756 97 H HA -0.099 4.458 4.556 0.002 0.000 0.315 97 H C -0.423 174.999 175.328 0.158 0.000 1.210 97 H CA 0.141 56.233 56.048 0.074 0.000 1.150 97 H CB -2.148 27.663 29.762 0.081 0.000 1.463 97 H HN 0.071 nan 8.280 nan 0.000 0.427 98 V N 1.352 121.347 119.914 0.136 0.000 2.383 98 V HA 0.064 4.185 4.120 0.002 0.000 0.275 98 V C 0.990 177.088 176.094 0.008 0.000 1.036 98 V CA -0.646 61.566 62.300 -0.146 0.000 0.889 98 V CB 1.869 33.449 31.823 -0.405 0.000 0.985 98 V HN 0.309 nan 8.190 nan 0.000 0.459 99 D N 4.317 124.729 120.400 0.021 0.000 2.487 99 D HA 0.116 4.757 4.640 0.002 0.000 0.243 99 D C 1.108 177.184 176.300 -0.373 0.000 1.154 99 D CA 0.519 54.499 54.000 -0.034 0.000 0.876 99 D CB 1.750 42.590 40.800 0.067 0.000 1.161 99 D HN 0.621 nan 8.370 nan 0.000 0.478 100 A N 3.950 126.484 122.820 -0.477 0.000 2.125 100 A HA -0.169 4.152 4.320 0.002 0.000 0.219 100 A C 1.838 179.141 177.584 -0.468 0.000 1.156 100 A CA 1.434 53.051 52.037 -0.701 0.000 0.671 100 A CB -0.439 18.113 19.000 -0.747 0.000 0.794 100 A HN 0.663 nan 8.150 nan 0.000 0.459 101 E N 0.872 120.897 120.200 -0.291 0.000 2.268 101 E HA -0.147 4.205 4.350 0.002 0.000 0.195 101 E C 1.472 177.963 176.600 -0.183 0.000 0.995 101 E CA 1.511 57.814 56.400 -0.162 0.000 0.836 101 E CB -0.574 29.082 29.700 -0.073 0.000 0.763 101 E HN 0.753 nan 8.360 nan 0.000 0.491 102 N N -1.023 117.493 118.700 -0.307 0.000 2.381 102 N HA -0.108 4.634 4.740 0.002 0.000 0.182 102 N C 0.883 176.254 175.510 -0.232 0.000 1.025 102 N CA 0.889 53.774 53.050 -0.274 0.000 0.888 102 N CB -0.124 38.162 38.487 -0.336 0.000 0.965 102 N HN 0.151 nan 8.380 nan 0.000 0.438 103 F N 0.976 120.868 119.950 -0.097 0.000 2.186 103 F HA -0.015 4.513 4.527 0.002 0.000 0.299 103 F C 2.200 177.953 175.800 -0.078 0.000 1.090 103 F CA 0.838 58.773 58.000 -0.108 0.000 1.307 103 F CB -0.453 38.455 39.000 -0.154 0.000 1.019 103 F HN -0.075 nan 8.300 nan 0.000 0.489 104 R N 0.055 120.599 120.500 0.074 0.000 2.073 104 R HA -0.042 4.299 4.340 0.002 0.000 0.229 104 R C 2.261 178.548 176.300 -0.021 0.000 1.120 104 R CA 0.898 57.015 56.100 0.029 0.000 0.967 104 R CB -0.602 29.702 30.300 0.007 0.000 0.862 104 R HN 0.272 nan 8.270 nan 0.000 0.436 105 L N 0.335 121.500 121.223 -0.097 0.000 2.012 105 L HA -0.208 4.133 4.340 0.002 0.000 0.210 105 L C 2.340 179.164 176.870 -0.076 0.000 1.073 105 L CA 0.959 55.671 54.840 -0.214 0.000 0.748 105 L CB -0.528 41.277 42.059 -0.424 0.000 0.891 105 L HN 0.219 nan 8.230 nan 0.000 0.431 106 L N 0.404 121.616 121.223 -0.018 0.000 2.012 106 L HA -0.108 4.234 4.340 0.002 0.000 0.210 106 L C 2.360 179.245 176.870 0.025 0.000 1.073 106 L CA 2.229 57.086 54.840 0.029 0.000 0.748 106 L CB -1.237 40.862 42.059 0.066 0.000 0.891 106 L HN 0.159 nan 8.230 nan 0.000 0.431 107 G N -0.549 108.277 108.800 0.045 0.000 2.491 107 G HA2 -0.358 3.603 3.960 0.002 0.000 0.218 107 G HA3 -0.358 3.603 3.960 0.002 0.000 0.218 107 G C 1.451 176.391 174.900 0.067 0.000 1.180 107 G CA 0.992 46.130 45.100 0.063 0.000 0.774 107 G HN 0.493 nan 8.290 nan 0.000 0.562 108 N N 0.305 119.044 118.700 0.065 0.000 2.166 108 N HA -0.086 4.656 4.740 0.002 0.000 0.186 108 N C 2.325 177.884 175.510 0.082 0.000 1.019 108 N CA 1.076 54.176 53.050 0.085 0.000 0.856 108 N CB -0.505 38.031 38.487 0.083 0.000 0.993 108 N HN 0.219 nan 8.380 nan 0.000 0.426 109 V N 1.424 121.384 119.914 0.076 0.000 2.343 109 V HA -0.173 3.949 4.120 0.002 0.000 0.247 109 V C 2.370 178.467 176.094 0.004 0.000 1.051 109 V CA 0.978 63.316 62.300 0.063 0.000 1.036 109 V CB -0.557 31.316 31.823 0.084 0.000 0.654 109 V HN 0.189 nan 8.190 nan 0.000 0.451 110 L N 0.122 121.333 121.223 -0.019 0.000 2.012 110 L HA -0.145 4.197 4.340 0.002 0.000 0.210 110 L C 2.385 179.209 176.870 -0.077 0.000 1.073 110 L CA 1.909 56.704 54.840 -0.075 0.000 0.748 110 L CB -0.615 41.359 42.059 -0.141 0.000 0.891 110 L HN 0.129 nan 8.230 nan 0.000 0.431 111 V N -1.097 118.816 119.914 -0.003 0.000 2.332 111 V HA -0.383 3.738 4.120 0.002 0.000 0.248 111 V C 2.648 178.683 176.094 -0.100 0.000 1.055 111 V CA 1.986 64.296 62.300 0.017 0.000 1.038 111 V CB -0.844 31.103 31.823 0.207 0.000 0.651 111 V HN 0.664 nan 8.190 nan 0.000 0.450 112 C N -0.843 118.446 119.300 -0.020 0.000 2.425 112 C HA -0.096 4.365 4.460 0.002 0.000 0.277 112 C C 2.738 177.693 174.990 -0.058 0.000 1.280 112 C CA 0.812 59.816 59.018 -0.023 0.000 1.744 112 C CB -0.820 26.920 27.740 0.000 0.000 1.989 112 C HN 0.451 nan 8.230 nan 0.000 0.491 113 V N 1.099 120.971 119.914 -0.069 0.000 2.358 113 V HA -0.196 3.925 4.120 0.002 0.000 0.246 113 V C 2.298 178.336 176.094 -0.093 0.000 1.047 113 V CA 1.817 64.102 62.300 -0.025 0.000 1.035 113 V CB -0.597 31.190 31.823 -0.061 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.226 121.275 121.223 -0.290 0.000 2.083 114 L HA -0.149 4.192 4.340 0.002 0.000 0.209 114 L C 2.710 179.277 176.870 -0.504 0.000 1.083 114 L CA 1.523 56.120 54.840 -0.405 0.000 0.752 114 L CB -0.875 40.757 42.059 -0.712 0.000 0.899 114 L HN 0.348 nan 8.230 nan 0.000 0.433 115 A N -0.502 121.928 122.820 -0.650 0.000 1.898 115 A HA -0.276 4.045 4.320 0.002 0.000 0.216 115 A C 2.177 179.777 177.584 0.025 0.000 1.181 115 A CA 1.827 53.715 52.037 -0.249 0.000 0.620 115 A CB -0.776 18.215 19.000 -0.015 0.000 0.819 115 A HN 0.475 nan 8.150 nan 0.000 0.442 116 H N -0.719 118.306 119.070 -0.075 0.000 2.321 116 H HA -0.138 4.419 4.556 0.002 0.000 0.300 116 H C 1.986 177.250 175.328 -0.106 0.000 1.087 116 H CA 2.254 58.270 56.048 -0.053 0.000 1.319 116 H CB -0.367 29.377 29.762 -0.030 0.000 1.379 116 H HN 0.675 nan 8.280 nan 0.000 0.501 117 H N -1.579 117.309 119.070 -0.304 0.000 2.307 117 H HA -0.077 4.480 4.556 0.002 0.000 0.303 117 H C 1.775 176.798 175.328 -0.508 0.000 1.073 117 H CA 1.494 57.230 56.048 -0.520 0.000 1.338 117 H CB -0.187 29.135 29.762 -0.733 0.000 1.389 117 H HN 0.378 nan 8.280 nan 0.000 0.503 118 F N 0.586 120.536 119.950 -0.001 0.000 2.743 118 F HA 0.087 4.615 4.527 0.002 0.000 0.297 118 F C 1.996 177.824 175.800 0.047 0.000 1.131 118 F CA 0.327 58.340 58.000 0.022 0.000 1.426 118 F CB -0.006 39.026 39.000 0.054 0.000 1.116 118 F HN 0.279 nan 8.300 nan 0.000 0.583 119 G N 1.975 110.876 108.800 0.168 0.000 2.652 119 G HA2 -0.481 3.480 3.960 0.002 0.000 0.318 119 G HA3 -0.481 3.480 3.960 0.002 0.000 0.318 119 G C 1.341 176.357 174.900 0.193 0.000 1.295 119 G CA 0.934 46.116 45.100 0.137 0.000 0.999 119 G HN 0.437 nan 8.290 nan 0.000 0.548 120 K N 0.245 120.727 120.400 0.136 0.000 2.144 120 K HA -0.206 4.115 4.320 0.002 0.000 0.209 120 K C 2.120 178.804 176.600 0.140 0.000 1.047 120 K CA 2.297 58.656 56.287 0.118 0.000 0.927 120 K CB -0.290 32.259 32.500 0.080 0.000 0.716 120 K HN 0.596 nan 8.250 nan 0.000 0.454 121 E N 0.070 120.378 120.200 0.180 0.000 2.265 121 E HA -0.097 4.254 4.350 0.002 0.000 0.196 121 E C -0.166 176.555 176.600 0.202 0.000 0.996 121 E CA 0.305 56.809 56.400 0.174 0.000 0.832 121 E CB 0.012 29.843 29.700 0.218 0.000 0.756 121 E HN 0.298 nan 8.360 nan 0.000 0.491 122 F N 2.151 122.156 119.950 0.091 0.000 2.573 122 F HA 0.090 4.618 4.527 0.002 0.000 0.349 122 F C 0.282 176.120 175.800 0.064 0.000 1.213 122 F CA -0.455 57.585 58.000 0.067 0.000 1.300 122 F CB -0.340 38.722 39.000 0.103 0.000 1.661 122 F HN -0.217 nan 8.300 nan 0.000 0.616 123 T N 1.943 116.436 114.554 -0.101 0.000 2.813 123 T HA 0.218 4.569 4.350 0.002 0.000 0.297 123 T C -1.632 172.940 174.700 -0.212 0.000 1.036 123 T CA -1.462 60.577 62.100 -0.103 0.000 1.044 123 T CB 1.266 70.103 68.868 -0.052 0.000 0.993 123 T HN 0.193 nan 8.240 nan 0.000 0.535 124 P HA -0.036 nan 4.420 nan 0.000 0.215 124 P C -1.483 175.744 177.300 -0.122 0.000 1.157 124 P CA 1.312 64.351 63.100 -0.102 0.000 0.874 124 P CB -1.103 30.573 31.700 -0.040 0.000 0.790 125 P HA -0.103 nan 4.420 nan 0.000 0.216 125 P C 1.565 178.801 177.300 -0.107 0.000 1.153 125 P CA 1.094 64.146 63.100 -0.080 0.000 0.848 125 P CB -0.465 31.202 31.700 -0.055 0.000 0.787 126 V N 0.030 119.846 119.914 -0.164 0.000 2.358 126 V HA -0.253 3.868 4.120 0.002 0.000 0.246 126 V C 2.750 178.700 176.094 -0.240 0.000 1.047 126 V CA 1.849 64.056 62.300 -0.155 0.000 1.035 126 V CB -1.323 30.403 31.823 -0.161 0.000 0.658 126 V HN 0.181 nan 8.190 nan 0.000 0.452 127 Q N 0.339 119.784 119.800 -0.592 0.000 2.061 127 Q HA -0.254 4.088 4.340 0.002 0.000 0.204 127 Q C 2.268 178.237 176.000 -0.053 0.000 0.984 127 Q CA 2.248 57.755 55.803 -0.494 0.000 0.846 127 Q CB -0.325 28.160 28.738 -0.423 0.000 0.902 127 Q HN 0.604 nan 8.270 nan 0.000 0.421 128 A N 0.938 123.720 122.820 -0.064 0.000 1.892 128 A HA -0.197 4.124 4.320 0.002 0.000 0.218 128 A C 2.329 179.918 177.584 0.009 0.000 1.188 128 A CA 2.064 54.096 52.037 -0.008 0.000 0.631 128 A CB -1.165 17.821 19.000 -0.023 0.000 0.822 128 A HN 0.610 nan 8.150 nan 0.000 0.447 129 A N -1.778 121.033 122.820 -0.015 0.000 1.902 129 A HA -0.094 4.228 4.320 0.002 0.000 0.217 129 A C 2.108 179.653 177.584 -0.065 0.000 1.181 129 A CA 1.605 53.605 52.037 -0.062 0.000 0.623 129 A CB -0.802 18.132 19.000 -0.110 0.000 0.818 129 A HN 0.593 nan 8.150 nan 0.000 0.443 130 Y N 0.079 120.408 120.300 0.048 0.000 2.293 130 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 130 Y C 2.808 178.789 175.900 0.135 0.000 1.137 130 Y CA 1.599 59.785 58.100 0.143 0.000 1.202 130 Y CB -0.005 38.639 38.460 0.306 0.000 0.990 130 Y HN 0.310 nan 8.280 nan 0.000 0.537 131 Q N 0.508 120.444 119.800 0.226 0.000 2.124 131 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 131 Q C 1.984 178.046 176.000 0.102 0.000 0.977 131 Q CA 1.414 57.314 55.803 0.162 0.000 0.850 131 Q CB -0.256 28.552 28.738 0.118 0.000 0.901 131 Q HN 0.516 nan 8.270 nan 0.000 0.429 132 K N -0.104 120.329 120.400 0.056 0.000 2.057 132 K HA -0.073 4.248 4.320 0.002 0.000 0.206 132 K C 2.232 178.832 176.600 0.001 0.000 1.050 132 K CA 1.126 57.423 56.287 0.017 0.000 0.935 132 K CB -0.075 32.415 32.500 -0.016 0.000 0.715 132 K HN -0.026 nan 8.250 nan 0.000 0.439 133 V N 1.566 121.467 119.914 -0.021 0.000 2.261 133 V HA -0.238 3.883 4.120 0.002 0.000 0.246 133 V C 2.431 178.550 176.094 0.042 0.000 1.047 133 V CA 1.964 64.232 62.300 -0.055 0.000 1.015 133 V CB -0.507 31.216 31.823 -0.166 0.000 0.642 133 V HN 0.262 nan 8.190 nan 0.000 0.446 134 V N -0.441 119.572 119.914 0.165 0.000 2.392 134 V HA -0.196 3.926 4.120 0.002 0.000 0.249 134 V C 2.457 178.609 176.094 0.096 0.000 1.059 134 V CA 2.075 64.495 62.300 0.201 0.000 1.051 134 V CB -1.461 30.499 31.823 0.229 0.000 0.658 134 V HN 0.394 nan 8.190 nan 0.000 0.455 135 A N 1.359 124.220 122.820 0.070 0.000 1.902 135 A HA 0.057 4.378 4.320 0.002 0.000 0.217 135 A C 2.441 180.030 177.584 0.008 0.000 1.181 135 A CA 2.066 54.126 52.037 0.039 0.000 0.623 135 A CB -1.592 17.431 19.000 0.038 0.000 0.818 135 A HN 0.740 nan 8.150 nan 0.000 0.443 136 G N -0.439 108.358 108.800 -0.005 0.000 2.459 136 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 136 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 136 G C 1.543 176.410 174.900 -0.055 0.000 1.183 136 G CA 1.354 46.437 45.100 -0.029 0.000 0.776 136 G HN 0.319 nan 8.290 nan 0.000 0.552 137 V N 1.646 121.513 119.914 -0.078 0.000 2.287 137 V HA -0.167 3.954 4.120 0.002 0.000 0.248 137 V C 3.367 179.301 176.094 -0.267 0.000 1.053 137 V CA 2.171 64.354 62.300 -0.194 0.000 1.027 137 V CB -0.972 30.740 31.823 -0.185 0.000 0.646 137 V HN 0.495 nan 8.190 nan 0.000 0.447 138 A N -0.089 122.650 122.820 -0.135 0.000 1.940 138 A HA -0.257 4.064 4.320 0.002 0.000 0.219 138 A C 2.123 179.653 177.584 -0.091 0.000 1.176 138 A CA 2.086 54.065 52.037 -0.098 0.000 0.631 138 A CB -0.690 18.337 19.000 0.044 0.000 0.814 138 A HN 0.618 nan 8.150 nan 0.000 0.446 139 N N 0.031 118.699 118.700 -0.053 0.000 2.188 139 N HA -0.099 4.642 4.740 0.002 0.000 0.184 139 N C 1.986 177.491 175.510 -0.008 0.000 1.018 139 N CA 1.318 54.360 53.050 -0.013 0.000 0.858 139 N CB -0.286 38.199 38.487 -0.003 0.000 0.989 139 N HN 0.473 nan 8.380 nan 0.000 0.426 140 A N 1.315 124.102 122.820 -0.056 0.000 1.898 140 A HA -0.040 4.281 4.320 0.002 0.000 0.216 140 A C 2.292 179.868 177.584 -0.014 0.000 1.181 140 A CA 0.823 52.864 52.037 0.006 0.000 0.620 140 A CB -0.662 18.386 19.000 0.080 0.000 0.819 140 A HN 0.204 nan 8.150 nan 0.000 0.442 141 L N -1.165 119.877 121.223 -0.300 0.000 2.275 141 L HA -0.095 4.246 4.340 0.002 0.000 0.215 141 L C 2.606 179.391 176.870 -0.142 0.000 1.119 141 L CA 0.800 55.336 54.840 -0.507 0.000 0.790 141 L CB -0.143 41.080 42.059 -1.395 0.000 0.919 141 L HN 0.454 nan 8.230 nan 0.000 0.443 142 A N -2.280 120.535 122.820 -0.008 0.000 2.267 142 A HA -0.091 4.230 4.320 0.002 0.000 0.213 142 A C 2.034 179.778 177.584 0.267 0.000 1.192 142 A CA -0.031 52.057 52.037 0.085 0.000 0.851 142 A CB -0.605 18.363 19.000 -0.053 0.000 0.881 142 A HN 0.425 nan 8.150 nan 0.000 0.494 143 H N 0.871 120.028 119.070 0.145 0.000 2.352 143 H HA -0.084 4.473 4.556 0.002 0.000 0.299 143 H C 0.494 175.936 175.328 0.190 0.000 1.097 143 H CA 1.551 57.680 56.048 0.135 0.000 1.311 143 H CB 0.233 30.043 29.762 0.081 0.000 1.377 143 H HN 0.189 nan 8.280 nan 0.000 0.504 144 K N 0.631 121.072 120.400 0.068 0.000 2.469 144 K HA 0.018 4.340 4.320 0.002 0.000 0.201 144 K C -0.485 176.212 176.600 0.161 0.000 1.028 144 K CA -0.176 56.115 56.287 0.007 0.000 1.170 144 K CB -0.673 31.840 32.500 0.020 0.000 0.874 144 K HN 0.337 nan 8.250 nan 0.000 0.507 145 Y N 1.602 121.953 120.300 0.085 0.000 2.425 145 Y HA -0.000 4.551 4.550 0.003 0.000 0.331 145 Y C 1.147 177.126 175.900 0.132 0.000 1.157 145 Y CA 0.103 58.269 58.100 0.111 0.000 1.372 145 Y CB 0.486 38.996 38.460 0.082 0.000 1.253 145 Y HN 0.310 nan 8.280 nan 0.000 0.536 146 H N 0.000 119.121 119.070 0.086 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.081 56.048 0.055 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496