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 1y22_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLAVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 H N 1.893 120.935 119.070 -0.047 0.000 2.421 2 H HA 0.576 5.133 4.556 0.002 0.000 0.241 2 H C -1.467 173.834 175.328 -0.046 0.000 1.428 2 H CA -0.034 55.989 56.048 -0.040 0.000 1.136 2 H CB 0.226 29.970 29.762 -0.030 0.000 1.612 2 H HN 0.398 nan 8.280 nan 0.000 0.537 3 L N 1.746 122.808 121.223 -0.268 0.000 2.309 3 L HA 0.239 4.580 4.340 0.002 0.000 0.282 3 L C 0.593 177.281 176.870 -0.304 0.000 1.036 3 L CA -0.641 54.038 54.840 -0.269 0.000 0.806 3 L CB 1.902 43.854 42.059 -0.178 0.000 1.220 3 L HN 0.262 nan 8.230 nan 0.000 0.429 4 T N 3.607 117.995 114.554 -0.278 0.000 2.907 4 T HA 0.114 4.466 4.350 0.002 0.000 0.298 4 T C -1.572 173.047 174.700 -0.135 0.000 1.017 4 T CA -1.062 60.918 62.100 -0.200 0.000 1.118 4 T CB 1.162 69.938 68.868 -0.154 0.000 0.948 4 T HN 0.449 nan 8.240 nan 0.000 0.531 5 P HA -0.148 nan 4.420 nan 0.000 0.217 5 P C 1.015 178.273 177.300 -0.071 0.000 1.148 5 P CA 1.225 64.278 63.100 -0.078 0.000 0.834 5 P CB 0.289 31.954 31.700 -0.059 0.000 0.783 6 E N 0.008 120.167 120.200 -0.069 0.000 2.106 6 E HA -0.146 4.205 4.350 0.002 0.000 0.192 6 E C 2.072 178.633 176.600 -0.066 0.000 0.984 6 E CA 1.083 57.448 56.400 -0.057 0.000 0.806 6 E CB -0.655 29.015 29.700 -0.049 0.000 0.750 6 E HN 0.450 nan 8.360 nan 0.000 0.458 7 E N 0.550 120.696 120.200 -0.090 0.000 2.107 7 E HA -0.091 4.260 4.350 0.002 0.000 0.191 7 E C 1.838 178.365 176.600 -0.122 0.000 0.982 7 E CA 0.656 56.992 56.400 -0.105 0.000 0.809 7 E CB 0.009 29.633 29.700 -0.127 0.000 0.756 7 E HN 0.174 nan 8.360 nan 0.000 0.459 8 K N 0.811 121.138 120.400 -0.121 0.000 2.026 8 K HA -0.135 4.186 4.320 0.002 0.000 0.208 8 K C 2.497 179.042 176.600 -0.091 0.000 1.048 8 K CA 1.560 57.774 56.287 -0.123 0.000 0.929 8 K CB -0.311 32.125 32.500 -0.107 0.000 0.713 8 K HN 0.041 nan 8.250 nan 0.000 0.439 9 S N 1.010 116.672 115.700 -0.064 0.000 2.402 9 S HA -0.092 4.379 4.470 0.002 0.000 0.229 9 S C 2.224 176.816 174.600 -0.013 0.000 1.021 9 S CA 1.018 59.199 58.200 -0.033 0.000 0.974 9 S CB -0.103 63.081 63.200 -0.027 0.000 0.800 9 S HN 0.303 nan 8.310 nan 0.000 0.484 10 A N 1.162 123.969 122.820 -0.022 0.000 1.897 10 A HA 0.154 4.475 4.320 0.002 0.000 0.215 10 A C 2.393 180.020 177.584 0.071 0.000 1.181 10 A CA 1.406 53.453 52.037 0.016 0.000 0.620 10 A CB -1.058 17.943 19.000 0.002 0.000 0.821 10 A HN 0.454 nan 8.150 nan 0.000 0.443 11 V N -0.627 119.262 119.914 -0.041 0.000 2.220 11 V HA -0.258 3.863 4.120 0.002 0.000 0.246 11 V C 2.730 178.892 176.094 0.114 0.000 1.049 11 V CA 2.604 64.805 62.300 -0.166 0.000 1.003 11 V CB -1.291 30.257 31.823 -0.459 0.000 0.634 11 V HN 0.579 nan 8.190 nan 0.000 0.444 12 T N 0.028 114.604 114.554 0.038 0.000 2.624 12 T HA -0.274 4.077 4.350 0.002 0.000 0.268 12 T C 1.895 176.695 174.700 0.166 0.000 1.041 12 T CA 2.082 64.238 62.100 0.092 0.000 1.159 12 T CB -0.436 68.439 68.868 0.013 0.000 0.863 12 T HN 0.586 nan 8.240 nan 0.000 0.434 13 A N 0.857 123.746 122.820 0.115 0.000 2.015 13 A HA 0.085 4.406 4.320 0.002 0.000 0.219 13 A C 2.200 179.843 177.584 0.099 0.000 1.163 13 A CA 0.867 52.961 52.037 0.095 0.000 0.646 13 A CB -0.474 18.559 19.000 0.054 0.000 0.806 13 A HN 0.461 nan 8.150 nan 0.000 0.448 14 L N -1.504 119.804 121.223 0.141 0.000 2.162 14 L HA -0.014 4.327 4.340 0.002 0.000 0.205 14 L C 2.041 178.950 176.870 0.065 0.000 1.086 14 L CA 1.332 56.160 54.840 -0.021 0.000 0.778 14 L CB -1.079 40.975 42.059 -0.009 0.000 0.928 14 L HN 0.748 nan 8.230 nan 0.000 0.446 15 W N 1.234 122.595 121.300 0.101 0.000 2.342 15 W HA -0.201 4.460 4.660 0.002 0.000 0.297 15 W C 1.909 178.497 176.519 0.115 0.000 1.213 15 W CA 1.448 58.885 57.345 0.152 0.000 1.251 15 W CB -0.239 29.342 29.460 0.202 0.000 1.136 15 W HN 0.353 nan 8.180 nan 0.000 0.526 16 G N 0.596 109.497 108.800 0.169 0.000 2.450 16 G HA2 -0.294 3.667 3.960 0.002 0.000 0.220 16 G HA3 -0.294 3.667 3.960 0.002 0.000 0.220 16 G C 1.436 176.348 174.900 0.021 0.000 1.130 16 G CA 0.792 45.941 45.100 0.082 0.000 0.760 16 G HN 0.260 nan 8.290 nan 0.000 0.557 17 K N -0.231 120.194 120.400 0.042 0.000 2.417 17 K HA 0.245 4.566 4.320 0.002 0.000 0.196 17 K C -0.129 176.557 176.600 0.144 0.000 1.023 17 K CA -0.297 56.070 56.287 0.133 0.000 1.122 17 K CB 0.908 33.587 32.500 0.298 0.000 0.850 17 K HN 0.139 nan 8.250 nan 0.000 0.521 18 V N 2.319 122.176 119.914 -0.095 0.000 2.481 18 V HA 0.076 4.197 4.120 0.002 0.000 0.286 18 V C 0.040 175.965 176.094 -0.283 0.000 1.042 18 V CA -1.005 61.136 62.300 -0.266 0.000 0.928 18 V CB 1.385 32.746 31.823 -0.771 0.000 0.986 18 V HN 0.211 nan 8.190 nan 0.000 0.462 19 N N 4.059 122.627 118.700 -0.219 0.000 2.500 19 N HA 0.137 4.878 4.740 0.002 0.000 0.236 19 N C 0.680 176.078 175.510 -0.186 0.000 1.022 19 N CA -0.084 52.871 53.050 -0.157 0.000 0.935 19 N CB 1.613 40.039 38.487 -0.103 0.000 1.147 19 N HN 0.388 nan 8.380 nan 0.000 0.512 20 V N 2.949 122.765 119.914 -0.163 0.000 2.594 20 V HA -0.203 3.918 4.120 0.002 0.000 0.253 20 V C 1.303 177.365 176.094 -0.054 0.000 1.069 20 V CA 1.495 63.736 62.300 -0.099 0.000 1.082 20 V CB -0.392 31.434 31.823 0.005 0.000 0.680 20 V HN 0.537 nan 8.190 nan 0.000 0.469 21 D N 0.236 120.608 120.400 -0.047 0.000 2.084 21 D HA -0.158 4.484 4.640 0.002 0.000 0.194 21 D C 2.277 178.556 176.300 -0.034 0.000 0.990 21 D CA 1.562 55.545 54.000 -0.027 0.000 0.826 21 D CB -0.159 40.628 40.800 -0.021 0.000 0.971 21 D HN 0.533 nan 8.370 nan 0.000 0.453 22 E N 0.003 120.175 120.200 -0.047 0.000 2.046 22 E HA -0.071 4.280 4.350 0.002 0.000 0.190 22 E C 2.275 178.840 176.600 -0.058 0.000 0.982 22 E CA 0.515 56.895 56.400 -0.032 0.000 0.800 22 E CB 0.085 29.781 29.700 -0.006 0.000 0.756 22 E HN 0.069 nan 8.360 nan 0.000 0.449 23 V N 1.072 120.899 119.914 -0.145 0.000 2.427 23 V HA -0.175 3.946 4.120 0.002 0.000 0.248 23 V C 2.333 178.357 176.094 -0.117 0.000 1.051 23 V CA 1.927 64.093 62.300 -0.223 0.000 1.048 23 V CB -0.922 30.695 31.823 -0.343 0.000 0.666 23 V HN 0.389 nan 8.190 nan 0.000 0.456 24 G N 0.225 108.980 108.800 -0.074 0.000 2.421 24 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 24 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 24 G C 1.636 176.514 174.900 -0.036 0.000 1.171 24 G CA 0.951 46.026 45.100 -0.042 0.000 0.775 24 G HN 0.570 nan 8.290 nan 0.000 0.543 25 G N 0.043 108.828 108.800 -0.025 0.000 2.402 25 G HA2 -0.119 3.842 3.960 0.002 0.000 0.216 25 G HA3 -0.119 3.842 3.960 0.002 0.000 0.216 25 G C 1.593 176.487 174.900 -0.010 0.000 1.162 25 G CA 1.049 46.142 45.100 -0.012 0.000 0.777 25 G HN 0.485 nan 8.290 nan 0.000 0.539 26 E N 0.221 120.416 120.200 -0.008 0.000 2.072 26 E HA -0.028 4.324 4.350 0.002 0.000 0.191 26 E C 2.906 179.499 176.600 -0.012 0.000 0.985 26 E CA 0.698 57.102 56.400 0.007 0.000 0.801 26 E CB -0.097 29.639 29.700 0.060 0.000 0.750 26 E HN 0.365 nan 8.360 nan 0.000 0.452 27 A N 0.995 123.796 122.820 -0.032 0.000 1.877 27 A HA -0.176 4.146 4.320 0.002 0.000 0.216 27 A C 2.115 179.688 177.584 -0.019 0.000 1.186 27 A CA 1.055 53.070 52.037 -0.036 0.000 0.620 27 A CB -0.617 18.343 19.000 -0.066 0.000 0.822 27 A HN 0.275 nan 8.150 nan 0.000 0.443 28 L N -0.156 121.054 121.223 -0.021 0.000 2.093 28 L HA 0.005 4.347 4.340 0.002 0.000 0.208 28 L C 2.424 179.279 176.870 -0.024 0.000 1.085 28 L CA 2.017 56.847 54.840 -0.016 0.000 0.755 28 L CB -0.678 41.367 42.059 -0.023 0.000 0.904 28 L HN 0.338 nan 8.230 nan 0.000 0.435 29 G N -1.264 107.524 108.800 -0.021 0.000 2.394 29 G HA2 -0.199 3.763 3.960 0.002 0.000 0.215 29 G HA3 -0.199 3.763 3.960 0.002 0.000 0.215 29 G C 1.750 176.633 174.900 -0.028 0.000 1.165 29 G CA 0.470 45.557 45.100 -0.022 0.000 0.784 29 G HN 0.300 nan 8.290 nan 0.000 0.535 30 R N -0.579 119.904 120.500 -0.029 0.000 2.081 30 R HA -0.004 4.337 4.340 0.002 0.000 0.235 30 R C 2.496 178.771 176.300 -0.041 0.000 1.131 30 R CA 1.126 57.198 56.100 -0.047 0.000 0.960 30 R CB -0.522 29.750 30.300 -0.046 0.000 0.856 30 R HN 0.368 nan 8.270 nan 0.000 0.436 31 L N 1.254 122.483 121.223 0.011 0.000 1.990 31 L HA -0.204 4.137 4.340 0.002 0.000 0.213 31 L C 1.966 178.847 176.870 0.018 0.000 1.072 31 L CA 1.776 56.660 54.840 0.074 0.000 0.755 31 L CB -0.357 41.750 42.059 0.080 0.000 0.889 31 L HN 0.157 nan 8.230 nan 0.000 0.432 32 L N -0.881 120.339 121.223 -0.005 0.000 2.265 32 L HA -0.143 4.198 4.340 0.002 0.000 0.215 32 L C 2.481 179.316 176.870 -0.058 0.000 1.117 32 L CA 0.950 55.783 54.840 -0.012 0.000 0.782 32 L CB -0.925 41.136 42.059 0.003 0.000 0.914 32 L HN 0.439 nan 8.230 nan 0.000 0.441 33 A N -0.618 122.151 122.820 -0.085 0.000 1.956 33 A HA 0.027 4.348 4.320 0.002 0.000 0.212 33 A C 2.218 179.685 177.584 -0.195 0.000 1.188 33 A CA 0.539 52.511 52.037 -0.108 0.000 0.675 33 A CB -0.261 18.687 19.000 -0.086 0.000 0.845 33 A HN 0.123 nan 8.150 nan 0.000 0.455 34 V N -1.491 118.234 119.914 -0.314 0.000 2.407 34 V HA -0.117 4.005 4.120 0.002 0.000 0.245 34 V C 0.597 176.181 176.094 -0.850 0.000 1.041 34 V CA 1.033 62.977 62.300 -0.594 0.000 1.040 34 V CB -0.844 30.521 31.823 -0.762 0.000 0.671 34 V HN 0.597 nan 8.190 nan 0.000 0.455 35 Y N 0.331 120.395 120.300 -0.394 0.000 2.836 35 Y HA 0.400 4.951 4.550 0.002 0.000 0.359 35 Y C -1.645 173.773 175.900 -0.804 0.000 1.060 35 Y CA -3.054 54.476 58.100 -0.949 0.000 1.161 35 Y CB 0.015 37.755 38.460 -1.201 0.000 1.225 35 Y HN 0.171 nan 8.280 nan 0.000 0.621 36 P HA -0.236 nan 4.420 nan 0.000 0.218 36 P C 1.168 178.481 177.300 0.022 0.000 1.146 36 P CA 1.820 64.883 63.100 -0.062 0.000 0.820 36 P CB -0.096 31.639 31.700 0.059 0.000 0.778 37 W N 0.502 121.853 121.300 0.084 0.000 2.525 37 W HA -0.029 4.632 4.660 0.002 0.000 0.259 37 W C 1.497 178.033 176.519 0.029 0.000 1.253 37 W CA 1.317 58.680 57.345 0.030 0.000 1.262 37 W CB -2.356 27.114 29.460 0.018 0.000 1.122 37 W HN -0.055 nan 8.180 nan 0.000 0.607 38 T N -1.587 112.884 114.554 -0.138 0.000 3.072 38 T HA -0.116 4.235 4.350 0.002 0.000 0.266 38 T C 1.427 176.249 174.700 0.203 0.000 1.127 38 T CA 1.239 63.397 62.100 0.097 0.000 1.107 38 T CB -0.463 68.449 68.868 0.073 0.000 0.910 38 T HN 0.466 nan 8.240 nan 0.000 0.513 39 Q N 1.047 120.910 119.800 0.106 0.000 2.436 39 Q HA 0.002 4.344 4.340 0.002 0.000 0.209 39 Q C 2.471 178.441 176.000 -0.050 0.000 0.965 39 Q CA 0.634 56.518 55.803 0.134 0.000 0.910 39 Q CB -0.283 28.506 28.738 0.085 0.000 0.980 39 Q HN 0.733 nan 8.270 nan 0.000 0.491 40 R N 0.194 120.553 120.500 -0.235 0.000 2.249 40 R HA -0.141 4.201 4.340 0.002 0.000 0.230 40 R C 0.768 176.700 176.300 -0.614 0.000 1.121 40 R CA 1.375 57.211 56.100 -0.440 0.000 0.997 40 R CB -0.322 29.611 30.300 -0.611 0.000 0.867 40 R HN 0.238 nan 8.270 nan 0.000 0.465 41 F N -0.433 119.240 119.950 -0.462 0.000 2.749 41 F HA 0.290 4.818 4.527 0.002 0.000 0.300 41 F C 0.314 175.486 175.800 -1.047 0.000 1.103 41 F CA -0.252 57.268 58.000 -0.800 0.000 1.342 41 F CB 0.411 38.774 39.000 -1.061 0.000 1.098 41 F HN -0.139 nan 8.300 nan 0.000 0.586 42 F N 0.073 119.890 119.950 -0.222 0.000 2.679 42 F HA 0.309 4.837 4.527 0.002 0.000 0.354 42 F C 1.169 176.804 175.800 -0.276 0.000 1.423 42 F CA -0.484 57.165 58.000 -0.586 0.000 1.141 42 F CB 0.095 38.540 39.000 -0.924 0.000 1.168 42 F HN -0.135 nan 8.300 nan 0.000 0.530 43 E N 0.127 120.315 120.200 -0.019 0.000 2.158 43 E HA -0.116 4.235 4.350 0.002 0.000 0.191 43 E C 2.210 178.886 176.600 0.127 0.000 0.982 43 E CA 1.235 57.661 56.400 0.043 0.000 0.823 43 E CB -0.057 29.648 29.700 0.008 0.000 0.766 43 E HN 0.448 nan 8.360 nan 0.000 0.468 44 S N -0.064 115.744 115.700 0.181 0.000 2.547 44 S HA -0.002 4.470 4.470 0.002 0.000 0.235 44 S C 1.774 176.615 174.600 0.402 0.000 0.980 44 S CA 0.237 58.590 58.200 0.255 0.000 0.941 44 S CB -0.670 62.676 63.200 0.243 0.000 0.763 44 S HN 0.204 nan 8.310 nan 0.000 0.532 45 F N 1.945 121.953 119.950 0.095 0.000 2.456 45 F HA 0.309 4.838 4.527 0.002 0.000 0.298 45 F C 2.037 177.866 175.800 0.050 0.000 1.104 45 F CA 0.116 58.160 58.000 0.073 0.000 1.435 45 F CB 0.006 39.054 39.000 0.079 0.000 1.078 45 F HN 0.604 nan 8.300 nan 0.000 0.546 46 G N 0.431 109.374 108.800 0.239 0.000 2.395 46 G HA2 -0.225 3.736 3.960 0.002 0.000 0.201 46 G HA3 -0.225 3.736 3.960 0.002 0.000 0.201 46 G C -1.523 173.443 174.900 0.110 0.000 1.206 46 G CA -0.388 44.794 45.100 0.136 0.000 1.210 46 G HN 0.131 nan 8.290 nan 0.000 0.557 47 D N 1.099 121.549 120.400 0.083 0.000 2.339 47 D HA 0.566 5.207 4.640 0.002 0.000 0.241 47 D C 0.871 177.208 176.300 0.062 0.000 1.183 47 D CA -0.199 53.837 54.000 0.061 0.000 0.859 47 D CB 0.365 41.190 40.800 0.043 0.000 1.067 47 D HN 0.506 nan 8.370 nan 0.000 0.484 48 L N 2.958 124.215 121.223 0.057 0.000 3.288 48 L HA 0.239 4.580 4.340 0.002 0.000 0.293 48 L C 1.432 178.321 176.870 0.032 0.000 1.294 48 L CA -0.322 54.547 54.840 0.049 0.000 1.006 48 L CB 0.468 42.565 42.059 0.064 0.000 1.407 48 L HN 0.235 nan 8.230 nan 0.000 0.592 49 S N -0.232 115.485 115.700 0.028 0.000 2.447 49 S HA -0.025 4.446 4.470 0.002 0.000 0.233 49 S C 1.033 175.640 174.600 0.012 0.000 1.006 49 S CA 1.296 59.508 58.200 0.020 0.000 0.957 49 S CB -0.139 63.072 63.200 0.019 0.000 0.773 49 S HN 0.696 nan 8.310 nan 0.000 0.507 50 T N -2.537 112.023 114.554 0.009 0.000 2.883 50 T HA 0.436 4.787 4.350 0.002 0.000 0.301 50 T C -2.855 171.842 174.700 -0.005 0.000 1.158 50 T CA -1.847 60.253 62.100 0.000 0.000 1.007 50 T CB 1.791 70.659 68.868 0.000 0.000 1.186 50 T HN -0.310 nan 8.240 nan 0.000 0.499 51 P HA -0.126 nan 4.420 nan 0.000 0.214 51 P C 1.135 178.427 177.300 -0.014 0.000 1.163 51 P CA 1.363 64.449 63.100 -0.023 0.000 0.889 51 P CB -0.024 31.657 31.700 -0.033 0.000 0.790 52 D N -0.208 120.185 120.400 -0.011 0.000 2.133 52 D HA -0.204 4.438 4.640 0.002 0.000 0.192 52 D C 1.941 178.241 176.300 -0.000 0.000 1.001 52 D CA 1.892 55.887 54.000 -0.007 0.000 0.844 52 D CB -0.916 39.880 40.800 -0.007 0.000 0.944 52 D HN 0.143 nan 8.370 nan 0.000 0.447 53 A N 0.751 123.573 122.820 0.004 0.000 2.015 53 A HA -0.068 4.253 4.320 0.002 0.000 0.219 53 A C 2.564 180.160 177.584 0.020 0.000 1.163 53 A CA 0.949 52.994 52.037 0.014 0.000 0.646 53 A CB -0.438 18.573 19.000 0.018 0.000 0.806 53 A HN 0.160 nan 8.150 nan 0.000 0.448 54 V N -0.273 119.649 119.914 0.014 0.000 2.331 54 V HA -0.183 3.938 4.120 0.002 0.000 0.242 54 V C 2.562 178.664 176.094 0.013 0.000 1.034 54 V CA 1.692 64.004 62.300 0.019 0.000 1.027 54 V CB -0.580 31.247 31.823 0.006 0.000 0.667 54 V HN 0.473 nan 8.190 nan 0.000 0.457 55 M N 0.726 120.326 119.600 0.001 0.000 2.213 55 M HA -0.063 4.418 4.480 0.002 0.000 0.263 55 M C 2.150 178.451 176.300 0.002 0.000 1.062 55 M CA 1.937 57.235 55.300 -0.002 0.000 1.105 55 M CB -1.742 30.852 32.600 -0.010 0.000 1.385 55 M HN 0.440 nan 8.290 nan 0.000 0.417 56 G N -0.014 108.789 108.800 0.004 0.000 2.539 56 G HA2 -0.114 3.847 3.960 0.002 0.000 0.215 56 G HA3 -0.114 3.847 3.960 0.002 0.000 0.215 56 G C 0.811 175.715 174.900 0.005 0.000 1.141 56 G CA -0.196 44.906 45.100 0.003 0.000 0.806 56 G HN 0.434 nan 8.290 nan 0.000 0.533 57 N N 1.797 120.506 118.700 0.016 0.000 2.417 57 N HA 0.038 4.779 4.740 0.002 0.000 0.272 57 N C -1.023 174.488 175.510 0.002 0.000 1.304 57 N CA -1.293 51.770 53.050 0.021 0.000 0.906 57 N CB 1.797 40.318 38.487 0.058 0.000 1.135 57 N HN 0.050 nan 8.380 nan 0.000 0.483 58 P HA -0.134 nan 4.420 nan 0.000 0.218 58 P C 0.905 178.151 177.300 -0.089 0.000 1.149 58 P CA 1.187 64.261 63.100 -0.043 0.000 0.817 58 P CB 0.448 32.122 31.700 -0.044 0.000 0.785 59 K N -0.266 120.043 120.400 -0.152 0.000 2.097 59 K HA -0.057 4.265 4.320 0.002 0.000 0.206 59 K C 2.097 178.505 176.600 -0.319 0.000 1.049 59 K CA 0.980 57.024 56.287 -0.404 0.000 0.933 59 K CB -0.479 31.587 32.500 -0.723 0.000 0.717 59 K HN -0.013 nan 8.250 nan 0.000 0.442 60 V N 1.428 121.335 119.914 -0.012 0.000 2.307 60 V HA -0.247 3.874 4.120 0.002 0.000 0.245 60 V C 1.883 178.020 176.094 0.072 0.000 1.045 60 V CA 1.738 64.126 62.300 0.147 0.000 1.024 60 V CB -0.259 31.633 31.823 0.115 0.000 0.651 60 V HN 0.273 nan 8.190 nan 0.000 0.449 61 K N 0.473 120.885 120.400 0.019 0.000 2.097 61 K HA -0.094 4.227 4.320 0.002 0.000 0.206 61 K C 2.166 178.771 176.600 0.009 0.000 1.049 61 K CA 1.518 57.810 56.287 0.007 0.000 0.933 61 K CB -0.448 32.049 32.500 -0.005 0.000 0.717 61 K HN 0.483 nan 8.250 nan 0.000 0.442 62 A N 0.278 123.097 122.820 -0.001 0.000 1.968 62 A HA -0.156 4.165 4.320 0.002 0.000 0.217 62 A C 1.941 179.559 177.584 0.058 0.000 1.169 62 A CA 1.473 53.512 52.037 0.004 0.000 0.638 62 A CB -0.557 18.421 19.000 -0.037 0.000 0.812 62 A HN 0.362 nan 8.150 nan 0.000 0.446 63 H N -0.258 118.811 119.070 -0.001 0.000 2.395 63 H HA 0.054 4.611 4.556 0.002 0.000 0.299 63 H C 2.115 177.488 175.328 0.076 0.000 1.070 63 H CA 1.547 57.648 56.048 0.089 0.000 1.356 63 H CB -0.482 29.423 29.762 0.239 0.000 1.401 63 H HN 0.316 nan 8.280 nan 0.000 0.524 64 G N 0.591 109.387 108.800 -0.007 0.000 2.422 64 G HA2 -0.277 3.684 3.960 0.002 0.000 0.218 64 G HA3 -0.277 3.684 3.960 0.002 0.000 0.218 64 G C 1.729 176.599 174.900 -0.050 0.000 1.146 64 G CA 0.665 45.731 45.100 -0.056 0.000 0.769 64 G HN 0.361 nan 8.290 nan 0.000 0.547 65 K N 0.487 120.875 120.400 -0.020 0.000 2.155 65 K HA -0.012 4.309 4.320 0.002 0.000 0.203 65 K C 2.394 179.004 176.600 0.017 0.000 1.052 65 K CA 1.168 57.458 56.287 0.004 0.000 0.948 65 K CB -0.126 32.380 32.500 0.011 0.000 0.728 65 K HN 0.294 nan 8.250 nan 0.000 0.448 66 K N 0.295 120.690 120.400 -0.008 0.000 2.057 66 K HA -0.072 4.249 4.320 0.002 0.000 0.206 66 K C 1.950 178.555 176.600 0.007 0.000 1.050 66 K CA 0.943 57.236 56.287 0.009 0.000 0.935 66 K CB 0.113 32.623 32.500 0.017 0.000 0.715 66 K HN -0.088 nan 8.250 nan 0.000 0.439 67 V N 1.315 121.178 119.914 -0.085 0.000 2.270 67 V HA -0.232 3.889 4.120 0.002 0.000 0.245 67 V C 2.243 178.389 176.094 0.087 0.000 1.043 67 V CA 1.372 63.652 62.300 -0.033 0.000 1.014 67 V CB -0.328 31.404 31.823 -0.150 0.000 0.645 67 V HN 0.389 nan 8.190 nan 0.000 0.447 68 L N 0.361 121.634 121.223 0.084 0.000 2.275 68 L HA -0.068 4.274 4.340 0.002 0.000 0.215 68 L C 2.467 179.527 176.870 0.316 0.000 1.119 68 L CA 1.830 56.792 54.840 0.204 0.000 0.790 68 L CB -1.623 40.517 42.059 0.134 0.000 0.919 68 L HN 0.492 nan 8.230 nan 0.000 0.443 69 G N -0.048 108.873 108.800 0.202 0.000 2.511 69 G HA2 -0.307 3.654 3.960 0.002 0.000 0.216 69 G HA3 -0.307 3.654 3.960 0.002 0.000 0.216 69 G C 1.739 176.776 174.900 0.229 0.000 1.218 69 G CA 1.016 46.232 45.100 0.194 0.000 0.788 69 G HN 0.465 nan 8.290 nan 0.000 0.560 70 A N 0.110 123.057 122.820 0.211 0.000 1.940 70 A HA -0.007 4.314 4.320 0.002 0.000 0.219 70 A C 2.211 179.996 177.584 0.336 0.000 1.176 70 A CA 1.810 53.990 52.037 0.238 0.000 0.631 70 A CB -0.566 18.585 19.000 0.252 0.000 0.814 70 A HN 0.476 nan 8.150 nan 0.000 0.446 71 F N 0.496 120.555 119.950 0.182 0.000 2.075 71 F HA -0.141 4.388 4.527 0.002 0.000 0.297 71 F C 2.701 178.563 175.800 0.104 0.000 1.113 71 F CA 1.926 60.012 58.000 0.144 0.000 1.218 71 F CB -0.520 38.514 39.000 0.056 0.000 0.984 71 F HN 0.214 nan 8.300 nan 0.000 0.472 72 S N 0.139 116.084 115.700 0.409 0.000 2.380 72 S HA -0.252 4.219 4.470 0.002 0.000 0.229 72 S C 1.672 176.339 174.600 0.111 0.000 1.043 72 S CA 2.018 60.420 58.200 0.337 0.000 1.038 72 S CB -0.641 62.944 63.200 0.643 0.000 0.872 72 S HN 0.525 nan 8.310 nan 0.000 0.456 73 D N 0.218 120.683 120.400 0.108 0.000 2.224 73 D HA 0.035 4.676 4.640 0.002 0.000 0.205 73 D C 1.977 178.263 176.300 -0.023 0.000 0.965 73 D CA 1.014 55.044 54.000 0.051 0.000 0.852 73 D CB -0.867 39.952 40.800 0.032 0.000 0.947 73 D HN 0.528 nan 8.370 nan 0.000 0.494 74 G N 0.483 109.217 108.800 -0.111 0.000 2.484 74 G HA2 -0.126 3.835 3.960 0.002 0.000 0.218 74 G HA3 -0.126 3.835 3.960 0.002 0.000 0.218 74 G C 1.517 176.310 174.900 -0.179 0.000 1.130 74 G CA -0.053 44.924 45.100 -0.205 0.000 0.784 74 G HN 0.263 nan 8.290 nan 0.000 0.543 75 L N 0.458 121.517 121.223 -0.272 0.000 2.622 75 L HA 0.121 4.462 4.340 0.002 0.000 0.233 75 L C 2.617 179.382 176.870 -0.175 0.000 1.156 75 L CA 0.543 55.189 54.840 -0.324 0.000 0.866 75 L CB -0.006 41.744 42.059 -0.514 0.000 0.980 75 L HN 0.329 nan 8.230 nan 0.000 0.448 76 A N -1.765 121.010 122.820 -0.074 0.000 2.390 76 A HA 0.091 4.412 4.320 0.002 0.000 0.232 76 A C 0.324 177.679 177.584 -0.380 0.000 1.233 76 A CA -0.008 51.932 52.037 -0.160 0.000 0.907 76 A CB -0.250 18.671 19.000 -0.131 0.000 0.967 76 A HN 0.466 nan 8.150 nan 0.000 0.512 77 H N -1.508 117.460 119.070 -0.171 0.000 2.790 77 H HA 0.278 4.835 4.556 0.002 0.000 0.232 77 H C 0.587 175.822 175.328 -0.155 0.000 1.313 77 H CA -0.607 55.344 56.048 -0.162 0.000 1.011 77 H CB 0.006 29.651 29.762 -0.194 0.000 2.105 77 H HN 0.166 nan 8.280 nan 0.000 0.580 78 L N 0.501 121.680 121.223 -0.074 0.000 2.447 78 L HA -0.089 4.252 4.340 0.002 0.000 0.225 78 L C 0.817 177.644 176.870 -0.073 0.000 1.148 78 L CA 1.624 56.404 54.840 -0.099 0.000 0.808 78 L CB 0.087 42.062 42.059 -0.141 0.000 0.928 78 L HN 0.386 nan 8.230 nan 0.000 0.448 79 D N -1.453 118.911 120.400 -0.059 0.000 2.402 79 D HA 0.105 4.746 4.640 0.002 0.000 0.216 79 D C 0.065 176.345 176.300 -0.034 0.000 1.128 79 D CA 0.208 54.179 54.000 -0.048 0.000 0.833 79 D CB 0.192 40.960 40.800 -0.054 0.000 0.971 79 D HN 0.232 nan 8.370 nan 0.000 0.503 80 N N 0.485 119.169 118.700 -0.027 0.000 3.091 80 N HA 0.038 4.779 4.740 0.002 0.000 0.185 80 N C 0.471 175.956 175.510 -0.042 0.000 1.398 80 N CA 0.004 53.036 53.050 -0.031 0.000 0.938 80 N CB -0.179 38.294 38.487 -0.023 0.000 1.605 80 N HN -0.168 nan 8.380 nan 0.000 0.597 81 L N 0.163 121.372 121.223 -0.023 0.000 2.156 81 L HA 0.045 4.387 4.340 0.002 0.000 0.208 81 L C 2.153 179.064 176.870 0.070 0.000 1.095 81 L CA 0.781 55.643 54.840 0.037 0.000 0.770 81 L CB -0.139 41.981 42.059 0.102 0.000 0.914 81 L HN 0.287 nan 8.230 nan 0.000 0.439 82 K N 0.626 121.025 120.400 -0.002 0.000 2.009 82 K HA -0.146 4.175 4.320 0.002 0.000 0.210 82 K C 2.074 178.673 176.600 -0.002 0.000 1.049 82 K CA 1.712 57.975 56.287 -0.040 0.000 0.929 82 K CB -0.678 31.700 32.500 -0.204 0.000 0.714 82 K HN 0.300 nan 8.250 nan 0.000 0.440 83 G N -1.087 107.684 108.800 -0.048 0.000 2.422 83 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 83 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 83 G C 1.389 176.206 174.900 -0.138 0.000 1.140 83 G CA 1.369 46.434 45.100 -0.058 0.000 0.775 83 G HN 0.331 nan 8.290 nan 0.000 0.545 84 T N 0.512 114.910 114.554 -0.259 0.000 2.857 84 T HA 0.029 4.380 4.350 0.002 0.000 0.266 84 T C 1.528 175.869 174.700 -0.599 0.000 1.048 84 T CA 0.577 62.342 62.100 -0.557 0.000 1.139 84 T CB -0.219 68.127 68.868 -0.869 0.000 0.874 84 T HN 0.302 nan 8.240 nan 0.000 0.455 85 F N 0.678 120.572 119.950 -0.093 0.000 2.641 85 F HA 0.508 5.036 4.527 0.002 0.000 0.302 85 F C 2.076 177.874 175.800 -0.004 0.000 1.098 85 F CA -0.595 57.367 58.000 -0.065 0.000 1.318 85 F CB -0.240 38.701 39.000 -0.098 0.000 1.035 85 F HN 0.079 nan 8.300 nan 0.000 0.551 86 A N 0.426 123.322 122.820 0.127 0.000 1.859 86 A HA -0.224 4.097 4.320 0.002 0.000 0.217 86 A C 2.284 179.932 177.584 0.106 0.000 1.198 86 A CA 2.668 54.784 52.037 0.132 0.000 0.629 86 A CB -1.187 17.867 19.000 0.089 0.000 0.830 86 A HN 0.318 nan 8.150 nan 0.000 0.446 87 T N -0.256 114.340 114.554 0.069 0.000 2.867 87 T HA -0.073 4.278 4.350 0.002 0.000 0.268 87 T C 1.722 176.480 174.700 0.097 0.000 1.057 87 T CA 1.302 63.437 62.100 0.058 0.000 1.136 87 T CB -0.243 68.642 68.868 0.027 0.000 0.874 87 T HN 0.190 nan 8.240 nan 0.000 0.466 88 L N 1.090 122.406 121.223 0.154 0.000 2.156 88 L HA 0.135 4.476 4.340 0.002 0.000 0.208 88 L C 2.618 179.665 176.870 0.294 0.000 1.095 88 L CA 1.219 56.208 54.840 0.247 0.000 0.770 88 L CB -1.067 41.175 42.059 0.305 0.000 0.914 88 L HN 0.187 nan 8.230 nan 0.000 0.439 89 S N -0.827 114.996 115.700 0.205 0.000 2.355 89 S HA -0.163 4.309 4.470 0.002 0.000 0.222 89 S C 1.817 176.474 174.600 0.095 0.000 1.031 89 S CA 1.273 59.595 58.200 0.203 0.000 0.993 89 S CB -0.095 63.237 63.200 0.219 0.000 0.859 89 S HN 0.564 nan 8.310 nan 0.000 0.453 90 E N 0.614 120.847 120.200 0.055 0.000 2.077 90 E HA -0.170 4.181 4.350 0.002 0.000 0.193 90 E C 2.132 178.699 176.600 -0.055 0.000 0.989 90 E CA 1.269 57.658 56.400 -0.018 0.000 0.800 90 E CB -0.396 29.305 29.700 0.002 0.000 0.746 90 E HN 0.417 nan 8.360 nan 0.000 0.452 91 L N 1.011 122.234 121.223 -0.001 0.000 2.012 91 L HA -0.205 4.136 4.340 0.002 0.000 0.210 91 L C 2.049 178.842 176.870 -0.128 0.000 1.073 91 L CA 2.049 56.855 54.840 -0.056 0.000 0.748 91 L CB -0.569 41.475 42.059 -0.025 0.000 0.891 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 H N -2.202 116.846 119.070 -0.036 0.000 2.423 92 H HA -0.153 4.404 4.556 0.002 0.000 0.297 92 H C 2.336 177.581 175.328 -0.139 0.000 1.075 92 H CA 1.788 57.862 56.048 0.043 0.000 1.342 92 H CB -0.356 29.613 29.762 0.346 0.000 1.395 92 H HN 0.561 nan 8.280 nan 0.000 0.530 93 C N 0.303 119.364 119.300 -0.399 0.000 2.675 93 C HA -0.088 4.373 4.460 0.002 0.000 0.285 93 C C 2.240 176.978 174.990 -0.421 0.000 1.282 93 C CA 1.003 59.569 59.018 -0.754 0.000 1.708 93 C CB -0.457 26.647 27.740 -1.059 0.000 2.134 93 C HN 0.564 nan 8.230 nan 0.000 0.494 94 D N 0.007 120.216 120.400 -0.318 0.000 2.224 94 D HA -0.049 4.593 4.640 0.002 0.000 0.205 94 D C 2.024 178.119 176.300 -0.341 0.000 0.965 94 D CA 1.214 55.081 54.000 -0.222 0.000 0.852 94 D CB -0.151 40.618 40.800 -0.053 0.000 0.947 94 D HN 0.495 nan 8.370 nan 0.000 0.494 95 K N -0.664 119.512 120.400 -0.373 0.000 2.325 95 K HA 0.278 4.599 4.320 0.002 0.000 0.203 95 K C 1.990 178.356 176.600 -0.391 0.000 1.128 95 K CA 0.081 56.183 56.287 -0.308 0.000 0.931 95 K CB 0.404 32.806 32.500 -0.163 0.000 1.125 95 K HN -0.044 nan 8.250 nan 0.000 0.487 96 L N 0.007 121.015 121.223 -0.359 0.000 2.375 96 L HA 0.108 4.449 4.340 0.002 0.000 0.215 96 L C -0.273 176.540 176.870 -0.095 0.000 1.108 96 L CA 0.115 54.832 54.840 -0.205 0.000 0.830 96 L CB -0.317 41.615 42.059 -0.213 0.000 0.959 96 L HN 0.384 nan 8.230 nan 0.000 0.457 97 H N -0.399 118.695 119.070 0.041 0.000 2.756 97 H HA -0.100 4.458 4.556 0.002 0.000 0.315 97 H C -0.418 175.013 175.328 0.171 0.000 1.210 97 H CA 0.137 56.248 56.048 0.104 0.000 1.150 97 H CB -2.030 27.793 29.762 0.102 0.000 1.463 97 H HN 0.058 nan 8.280 nan 0.000 0.427 98 V N 1.392 121.395 119.914 0.149 0.000 2.432 98 V HA 0.063 4.184 4.120 0.002 0.000 0.275 98 V C 0.974 177.051 176.094 -0.028 0.000 1.043 98 V CA -0.573 61.646 62.300 -0.134 0.000 0.925 98 V CB 1.863 33.526 31.823 -0.267 0.000 0.985 98 V HN 0.327 nan 8.190 nan 0.000 0.466 99 D N 7.196 127.578 120.400 -0.030 0.000 2.417 99 D HA 0.144 4.785 4.640 0.002 0.000 0.250 99 D C -1.568 174.438 176.300 -0.491 0.000 1.166 99 D CA -1.852 52.069 54.000 -0.132 0.000 0.881 99 D CB 1.778 42.587 40.800 0.015 0.000 1.164 99 D HN 0.213 nan 8.370 nan 0.000 0.467 100 P HA -0.152 nan 4.420 nan 0.000 0.222 100 P C 0.873 177.853 177.300 -0.534 0.000 1.142 100 P CA 0.823 63.434 63.100 -0.814 0.000 0.788 100 P CB 0.262 31.629 31.700 -0.555 0.000 0.767 101 E N 0.305 120.306 120.200 -0.332 0.000 2.153 101 E HA -0.186 4.165 4.350 0.002 0.000 0.194 101 E C 1.559 178.050 176.600 -0.182 0.000 0.988 101 E CA 1.445 57.739 56.400 -0.176 0.000 0.811 101 E CB -1.101 28.550 29.700 -0.081 0.000 0.746 101 E HN 0.267 nan 8.360 nan 0.000 0.466 102 N N -1.022 117.506 118.700 -0.287 0.000 2.149 102 N HA -0.148 4.593 4.740 0.002 0.000 0.188 102 N C 1.133 176.551 175.510 -0.153 0.000 1.019 102 N CA 1.279 54.190 53.050 -0.233 0.000 0.857 102 N CB -0.201 38.100 38.487 -0.310 0.000 0.997 102 N HN 0.153 nan 8.380 nan 0.000 0.426 103 F N 0.909 120.804 119.950 -0.092 0.000 2.234 103 F HA -0.015 4.513 4.527 0.002 0.000 0.299 103 F C 2.166 177.918 175.800 -0.080 0.000 1.087 103 F CA 0.815 58.752 58.000 -0.106 0.000 1.340 103 F CB -0.506 38.404 39.000 -0.150 0.000 1.031 103 F HN -0.055 nan 8.300 nan 0.000 0.500 104 R N -0.047 120.490 120.500 0.062 0.000 2.093 104 R HA 0.009 4.351 4.340 0.002 0.000 0.224 104 R C 2.236 178.519 176.300 -0.027 0.000 1.101 104 R CA 0.723 56.835 56.100 0.021 0.000 0.979 104 R CB -0.511 29.787 30.300 -0.004 0.000 0.877 104 R HN 0.267 nan 8.270 nan 0.000 0.441 105 L N 0.406 121.570 121.223 -0.098 0.000 2.017 105 L HA -0.194 4.147 4.340 0.002 0.000 0.208 105 L C 2.354 179.176 176.870 -0.079 0.000 1.073 105 L CA 0.971 55.682 54.840 -0.215 0.000 0.745 105 L CB -0.503 41.315 42.059 -0.403 0.000 0.894 105 L HN 0.204 nan 8.230 nan 0.000 0.432 106 L N 0.357 121.569 121.223 -0.019 0.000 2.012 106 L HA -0.107 4.234 4.340 0.002 0.000 0.210 106 L C 2.385 179.260 176.870 0.008 0.000 1.073 106 L CA 2.157 57.008 54.840 0.019 0.000 0.748 106 L CB -1.051 41.039 42.059 0.052 0.000 0.891 106 L HN 0.157 nan 8.230 nan 0.000 0.431 107 G N -0.613 108.202 108.800 0.024 0.000 2.476 107 G HA2 -0.359 3.602 3.960 0.002 0.000 0.218 107 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 107 G C 1.455 176.386 174.900 0.052 0.000 1.164 107 G CA 1.034 46.156 45.100 0.038 0.000 0.768 107 G HN 0.473 nan 8.290 nan 0.000 0.560 108 N N 0.193 118.925 118.700 0.054 0.000 2.142 108 N HA -0.078 4.663 4.740 0.002 0.000 0.186 108 N C 2.358 177.914 175.510 0.077 0.000 1.023 108 N CA 1.030 54.126 53.050 0.077 0.000 0.852 108 N CB -0.526 38.006 38.487 0.075 0.000 0.998 108 N HN 0.202 nan 8.380 nan 0.000 0.424 109 V N 1.532 121.489 119.914 0.071 0.000 2.295 109 V HA -0.188 3.933 4.120 0.002 0.000 0.246 109 V C 2.397 178.494 176.094 0.005 0.000 1.049 109 V CA 1.026 63.362 62.300 0.060 0.000 1.024 109 V CB -0.576 31.295 31.823 0.079 0.000 0.648 109 V HN 0.195 nan 8.190 nan 0.000 0.447 110 L N 0.277 121.488 121.223 -0.021 0.000 1.997 110 L HA -0.193 4.148 4.340 0.002 0.000 0.216 110 L C 2.403 179.234 176.870 -0.065 0.000 1.074 110 L CA 2.102 56.900 54.840 -0.070 0.000 0.763 110 L CB -0.785 41.194 42.059 -0.133 0.000 0.890 110 L HN 0.159 nan 8.230 nan 0.000 0.434 111 V N -1.195 118.722 119.914 0.004 0.000 2.392 111 V HA -0.376 3.745 4.120 0.002 0.000 0.249 111 V C 2.653 178.701 176.094 -0.075 0.000 1.059 111 V CA 1.915 64.230 62.300 0.025 0.000 1.051 111 V CB -0.913 31.032 31.823 0.203 0.000 0.658 111 V HN 0.665 nan 8.190 nan 0.000 0.455 112 C N -0.980 118.312 119.300 -0.013 0.000 2.440 112 C HA -0.066 4.395 4.460 0.002 0.000 0.278 112 C C 2.743 177.711 174.990 -0.036 0.000 1.295 112 C CA 0.636 59.647 59.018 -0.011 0.000 1.738 112 C CB -0.707 27.039 27.740 0.010 0.000 1.987 112 C HN 0.443 nan 8.230 nan 0.000 0.492 113 V N 1.030 120.916 119.914 -0.046 0.000 2.307 113 V HA -0.207 3.914 4.120 0.002 0.000 0.245 113 V C 2.343 178.418 176.094 -0.032 0.000 1.045 113 V CA 1.825 64.135 62.300 0.017 0.000 1.024 113 V CB -0.584 31.211 31.823 -0.046 0.000 0.651 113 V HN 0.546 nan 8.190 nan 0.000 0.449 114 L N 0.062 121.123 121.223 -0.269 0.000 2.042 114 L HA -0.186 4.155 4.340 0.002 0.000 0.210 114 L C 2.720 179.275 176.870 -0.525 0.000 1.076 114 L CA 1.670 56.247 54.840 -0.439 0.000 0.749 114 L CB -0.837 40.762 42.059 -0.768 0.000 0.893 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -0.745 121.667 122.820 -0.680 0.000 1.902 115 A HA -0.285 4.036 4.320 0.002 0.000 0.217 115 A C 2.134 179.733 177.584 0.024 0.000 1.181 115 A CA 1.814 53.682 52.037 -0.282 0.000 0.623 115 A CB -0.792 18.204 19.000 -0.007 0.000 0.818 115 A HN 0.485 nan 8.150 nan 0.000 0.443 116 H N -0.438 118.599 119.070 -0.055 0.000 2.319 116 H HA -0.175 4.383 4.556 0.002 0.000 0.299 116 H C 1.973 177.246 175.328 -0.091 0.000 1.092 116 H CA 2.353 58.382 56.048 -0.032 0.000 1.302 116 H CB -0.421 29.347 29.762 0.011 0.000 1.373 116 H HN 0.689 nan 8.280 nan 0.000 0.497 117 H N -1.831 117.074 119.070 -0.274 0.000 2.333 117 H HA -0.072 4.485 4.556 0.002 0.000 0.302 117 H C 1.484 176.499 175.328 -0.521 0.000 1.075 117 H CA 1.400 57.163 56.048 -0.476 0.000 1.348 117 H CB -0.080 29.349 29.762 -0.556 0.000 1.393 117 H HN 0.374 nan 8.280 nan 0.000 0.509 118 F N 0.387 120.328 119.950 -0.014 0.000 2.727 118 F HA 0.158 4.686 4.527 0.002 0.000 0.302 118 F C 1.973 177.800 175.800 0.045 0.000 1.097 118 F CA 0.304 58.314 58.000 0.016 0.000 1.330 118 F CB 0.174 39.210 39.000 0.059 0.000 1.084 118 F HN 0.221 nan 8.300 nan 0.000 0.578 119 G N 2.243 111.135 108.800 0.153 0.000 2.698 119 G HA2 -0.492 3.469 3.960 0.002 0.000 0.346 119 G HA3 -0.492 3.469 3.960 0.002 0.000 0.346 119 G C 1.628 176.644 174.900 0.193 0.000 1.287 119 G CA 1.246 46.424 45.100 0.130 0.000 0.990 119 G HN 0.385 nan 8.290 nan 0.000 0.545 120 K N 0.441 120.924 120.400 0.139 0.000 2.071 120 K HA -0.262 4.059 4.320 0.002 0.000 0.217 120 K C 2.141 178.830 176.600 0.149 0.000 1.054 120 K CA 2.350 58.711 56.287 0.122 0.000 0.937 120 K CB -0.543 32.010 32.500 0.088 0.000 0.719 120 K HN 0.617 nan 8.250 nan 0.000 0.454 121 E N 0.130 120.447 120.200 0.194 0.000 2.171 121 E HA -0.129 4.222 4.350 0.002 0.000 0.197 121 E C 0.075 176.792 176.600 0.195 0.000 0.997 121 E CA 0.657 57.169 56.400 0.187 0.000 0.810 121 E CB -0.080 29.769 29.700 0.248 0.000 0.738 121 E HN 0.297 nan 8.360 nan 0.000 0.467 122 F N 1.886 121.888 119.950 0.085 0.000 2.541 122 F HA 0.108 4.636 4.527 0.002 0.000 0.351 122 F C 0.175 176.011 175.800 0.060 0.000 1.209 122 F CA -0.414 57.620 58.000 0.057 0.000 1.277 122 F CB -0.223 38.830 39.000 0.087 0.000 1.632 122 F HN -0.211 nan 8.300 nan 0.000 0.619 123 T N 1.876 116.363 114.554 -0.111 0.000 2.882 123 T HA 0.274 4.625 4.350 0.002 0.000 0.287 123 T C -1.635 172.947 174.700 -0.197 0.000 1.014 123 T CA -1.690 60.352 62.100 -0.097 0.000 1.049 123 T CB 1.457 70.296 68.868 -0.049 0.000 1.001 123 T HN 0.165 nan 8.240 nan 0.000 0.525 124 P HA -0.073 nan 4.420 nan 0.000 0.216 124 P C -1.479 175.755 177.300 -0.110 0.000 1.157 124 P CA 1.508 64.555 63.100 -0.089 0.000 0.880 124 P CB -1.134 30.547 31.700 -0.033 0.000 0.791 125 P HA -0.078 nan 4.420 nan 0.000 0.218 125 P C 1.528 178.766 177.300 -0.104 0.000 1.149 125 P CA 1.004 64.058 63.100 -0.076 0.000 0.817 125 P CB -0.380 31.289 31.700 -0.053 0.000 0.785 126 V N -0.032 119.779 119.914 -0.171 0.000 2.488 126 V HA -0.218 3.903 4.120 0.002 0.000 0.246 126 V C 2.742 178.669 176.094 -0.278 0.000 1.046 126 V CA 1.708 63.897 62.300 -0.185 0.000 1.053 126 V CB -1.240 30.461 31.823 -0.204 0.000 0.679 126 V HN 0.167 nan 8.190 nan 0.000 0.458 127 Q N 0.488 119.944 119.800 -0.573 0.000 2.096 127 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 127 Q C 2.239 178.221 176.000 -0.030 0.000 0.982 127 Q CA 2.171 57.715 55.803 -0.432 0.000 0.850 127 Q CB -0.317 28.224 28.738 -0.328 0.000 0.901 127 Q HN 0.594 nan 8.270 nan 0.000 0.422 128 A N 0.993 123.782 122.820 -0.052 0.000 1.892 128 A HA -0.191 4.130 4.320 0.002 0.000 0.218 128 A C 2.335 179.923 177.584 0.008 0.000 1.188 128 A CA 2.057 54.091 52.037 -0.005 0.000 0.631 128 A CB -1.185 17.802 19.000 -0.022 0.000 0.822 128 A HN 0.610 nan 8.150 nan 0.000 0.447 129 A N -2.093 120.717 122.820 -0.016 0.000 1.969 129 A HA -0.038 4.283 4.320 0.002 0.000 0.218 129 A C 2.078 179.615 177.584 -0.078 0.000 1.169 129 A CA 1.475 53.472 52.037 -0.067 0.000 0.635 129 A CB -0.705 18.228 19.000 -0.112 0.000 0.810 129 A HN 0.594 nan 8.150 nan 0.000 0.445 130 Y N 0.139 120.460 120.300 0.035 0.000 2.314 130 Y HA -0.162 4.389 4.550 0.002 0.000 0.293 130 Y C 2.784 178.756 175.900 0.120 0.000 1.129 130 Y CA 1.628 59.804 58.100 0.126 0.000 1.201 130 Y CB 0.029 38.658 38.460 0.281 0.000 0.999 130 Y HN 0.321 nan 8.280 nan 0.000 0.541 131 Q N 0.430 120.359 119.800 0.214 0.000 2.124 131 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 131 Q C 1.923 177.977 176.000 0.090 0.000 0.977 131 Q CA 1.284 57.176 55.803 0.150 0.000 0.850 131 Q CB -0.227 28.578 28.738 0.111 0.000 0.901 131 Q HN 0.522 nan 8.270 nan 0.000 0.429 132 K N 0.085 120.513 120.400 0.047 0.000 2.103 132 K HA -0.041 4.280 4.320 0.002 0.000 0.204 132 K C 2.198 178.795 176.600 -0.005 0.000 1.052 132 K CA 0.926 57.220 56.287 0.013 0.000 0.945 132 K CB 0.073 32.563 32.500 -0.016 0.000 0.722 132 K HN 0.005 nan 8.250 nan 0.000 0.443 133 V N 1.611 121.509 119.914 -0.025 0.000 2.323 133 V HA -0.206 3.916 4.120 0.002 0.000 0.244 133 V C 2.476 178.597 176.094 0.045 0.000 1.041 133 V CA 1.722 63.990 62.300 -0.054 0.000 1.025 133 V CB -0.525 31.195 31.823 -0.171 0.000 0.656 133 V HN 0.186 nan 8.190 nan 0.000 0.451 134 V N -0.280 119.724 119.914 0.150 0.000 2.343 134 V HA -0.184 3.937 4.120 0.002 0.000 0.247 134 V C 2.498 178.647 176.094 0.092 0.000 1.051 134 V CA 2.027 64.437 62.300 0.183 0.000 1.036 134 V CB -1.519 30.419 31.823 0.193 0.000 0.654 134 V HN 0.384 nan 8.190 nan 0.000 0.451 135 A N 1.446 124.306 122.820 0.067 0.000 1.877 135 A HA 0.057 4.378 4.320 0.002 0.000 0.216 135 A C 2.449 180.043 177.584 0.016 0.000 1.186 135 A CA 2.075 54.136 52.037 0.041 0.000 0.620 135 A CB -1.606 17.418 19.000 0.040 0.000 0.822 135 A HN 0.723 nan 8.150 nan 0.000 0.443 136 G N -0.453 108.349 108.800 0.003 0.000 2.446 136 G HA2 -0.170 3.791 3.960 0.002 0.000 0.217 136 G HA3 -0.170 3.791 3.960 0.002 0.000 0.217 136 G C 1.543 176.418 174.900 -0.042 0.000 1.168 136 G CA 1.356 46.445 45.100 -0.018 0.000 0.771 136 G HN 0.320 nan 8.290 nan 0.000 0.551 137 V N 1.602 121.476 119.914 -0.067 0.000 2.287 137 V HA -0.170 3.951 4.120 0.002 0.000 0.248 137 V C 3.364 179.316 176.094 -0.238 0.000 1.053 137 V CA 2.194 64.382 62.300 -0.187 0.000 1.027 137 V CB -0.963 30.755 31.823 -0.175 0.000 0.646 137 V HN 0.498 nan 8.190 nan 0.000 0.447 138 A N -0.081 122.675 122.820 -0.107 0.000 1.908 138 A HA -0.258 4.063 4.320 0.002 0.000 0.218 138 A C 2.125 179.700 177.584 -0.014 0.000 1.181 138 A CA 2.096 54.108 52.037 -0.041 0.000 0.627 138 A CB -0.706 18.338 19.000 0.074 0.000 0.818 138 A HN 0.619 nan 8.150 nan 0.000 0.445 139 N N 0.115 118.811 118.700 -0.007 0.000 2.120 139 N HA -0.127 4.614 4.740 0.002 0.000 0.188 139 N C 2.031 177.566 175.510 0.042 0.000 1.024 139 N CA 1.421 54.487 53.050 0.026 0.000 0.852 139 N CB -0.349 38.151 38.487 0.021 0.000 1.003 139 N HN 0.469 nan 8.380 nan 0.000 0.424 140 A N 1.622 124.438 122.820 -0.006 0.000 1.877 140 A HA -0.085 4.236 4.320 0.002 0.000 0.216 140 A C 2.361 179.980 177.584 0.059 0.000 1.186 140 A CA 0.948 53.013 52.037 0.045 0.000 0.620 140 A CB -0.854 18.209 19.000 0.105 0.000 0.822 140 A HN 0.227 nan 8.150 nan 0.000 0.443 141 L N -1.073 120.049 121.223 -0.168 0.000 2.191 141 L HA -0.167 4.175 4.340 0.002 0.000 0.212 141 L C 2.747 179.675 176.870 0.097 0.000 1.103 141 L CA 0.965 55.639 54.840 -0.276 0.000 0.769 141 L CB -0.212 41.249 42.059 -0.997 0.000 0.908 141 L HN 0.467 nan 8.230 nan 0.000 0.438 142 A N -2.145 120.773 122.820 0.163 0.000 2.195 142 A HA -0.145 4.176 4.320 0.002 0.000 0.210 142 A C 2.070 179.840 177.584 0.309 0.000 1.165 142 A CA 0.222 52.375 52.037 0.194 0.000 0.806 142 A CB -0.698 18.318 19.000 0.027 0.000 0.847 142 A HN 0.497 nan 8.150 nan 0.000 0.482 143 H N 0.759 119.943 119.070 0.188 0.000 2.353 143 H HA -0.109 4.448 4.556 0.002 0.000 0.298 143 H C 0.695 176.145 175.328 0.204 0.000 1.103 143 H CA 1.701 57.844 56.048 0.159 0.000 1.293 143 H CB 0.176 30.003 29.762 0.108 0.000 1.372 143 H HN 0.236 nan 8.280 nan 0.000 0.501 144 K N 0.538 120.971 120.400 0.056 0.000 2.444 144 K HA 0.006 4.327 4.320 0.002 0.000 0.193 144 K C -0.234 176.461 176.600 0.158 0.000 1.024 144 K CA -0.140 56.136 56.287 -0.019 0.000 1.077 144 K CB -0.263 32.243 32.500 0.009 0.000 0.833 144 K HN 0.343 nan 8.250 nan 0.000 0.517 145 Y N 1.598 121.948 120.300 0.083 0.000 2.497 145 Y HA -0.042 4.509 4.550 0.002 0.000 0.334 145 Y C 1.162 177.131 175.900 0.115 0.000 1.199 145 Y CA 0.134 58.287 58.100 0.087 0.000 1.425 145 Y CB 0.450 38.941 38.460 0.051 0.000 1.291 145 Y HN 0.280 nan 8.280 nan 0.000 0.562 146 H N 0.000 119.135 119.070 0.109 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.065 0.000 1.023 146 H CB 0.000 29.771 29.762 0.015 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496