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 1a01_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 H N 5.469 124.512 119.070 -0.045 0.000 2.846 2 H HA 0.574 5.131 4.556 0.001 0.000 0.278 2 H C -1.818 173.483 175.328 -0.046 0.000 1.117 2 H CA 0.090 56.114 56.048 -0.041 0.000 1.406 2 H CB 0.523 30.266 29.762 -0.032 0.000 1.445 2 H HN 0.766 nan 8.280 nan 0.000 0.469 3 L N 3.991 124.887 121.223 -0.545 0.000 2.381 3 L HA 0.200 4.541 4.340 0.001 0.000 0.268 3 L C 0.729 177.273 176.870 -0.544 0.000 0.997 3 L CA -0.888 53.692 54.840 -0.433 0.000 0.818 3 L CB 2.307 44.215 42.059 -0.252 0.000 1.310 3 L HN 0.610 nan 8.230 nan 0.000 0.416 4 T N -1.370 112.967 114.554 -0.361 0.000 2.813 4 T HA 0.198 4.548 4.350 0.001 0.000 0.297 4 T C -1.962 172.641 174.700 -0.162 0.000 1.036 4 T CA -1.347 60.617 62.100 -0.226 0.000 1.044 4 T CB 0.822 69.624 68.868 -0.109 0.000 0.993 4 T HN 0.359 nan 8.240 nan 0.000 0.535 5 P HA -0.047 nan 4.420 nan 0.000 0.218 5 P C 1.149 178.405 177.300 -0.073 0.000 1.148 5 P CA 0.954 64.007 63.100 -0.079 0.000 0.822 5 P CB 0.034 31.705 31.700 -0.048 0.000 0.784 6 E N 0.041 120.201 120.200 -0.067 0.000 2.047 6 E HA -0.168 4.183 4.350 0.001 0.000 0.191 6 E C 1.975 178.534 176.600 -0.069 0.000 0.987 6 E CA 1.203 57.570 56.400 -0.056 0.000 0.799 6 E CB -0.806 28.866 29.700 -0.047 0.000 0.752 6 E HN 0.416 nan 8.360 nan 0.000 0.449 7 E N 0.645 120.789 120.200 -0.093 0.000 2.072 7 E HA -0.146 4.204 4.350 0.001 0.000 0.191 7 E C 1.971 178.492 176.600 -0.131 0.000 0.985 7 E CA 0.926 57.259 56.400 -0.111 0.000 0.801 7 E CB -0.069 29.553 29.700 -0.131 0.000 0.750 7 E HN 0.139 nan 8.360 nan 0.000 0.452 8 K N 0.498 120.817 120.400 -0.135 0.000 2.063 8 K HA -0.099 4.222 4.320 0.001 0.000 0.208 8 K C 2.354 178.892 176.600 -0.103 0.000 1.048 8 K CA 1.403 57.607 56.287 -0.138 0.000 0.928 8 K CB -0.034 32.392 32.500 -0.125 0.000 0.713 8 K HN -0.063 nan 8.250 nan 0.000 0.442 9 S N 0.736 116.392 115.700 -0.073 0.000 2.383 9 S HA -0.133 4.338 4.470 0.001 0.000 0.227 9 S C 2.078 176.665 174.600 -0.021 0.000 1.026 9 S CA 1.130 59.305 58.200 -0.041 0.000 0.981 9 S CB -0.182 62.999 63.200 -0.032 0.000 0.818 9 S HN 0.430 nan 8.310 nan 0.000 0.472 10 A N 1.216 124.017 122.820 -0.032 0.000 1.902 10 A HA -0.037 4.284 4.320 0.001 0.000 0.217 10 A C 2.338 179.953 177.584 0.051 0.000 1.181 10 A CA 1.451 53.490 52.037 0.002 0.000 0.623 10 A CB -0.873 18.116 19.000 -0.017 0.000 0.818 10 A HN 0.338 nan 8.150 nan 0.000 0.443 11 V N -0.136 119.745 119.914 -0.055 0.000 2.261 11 V HA -0.234 3.887 4.120 0.001 0.000 0.246 11 V C 2.794 178.932 176.094 0.074 0.000 1.047 11 V CA 2.534 64.740 62.300 -0.155 0.000 1.015 11 V CB -1.358 30.205 31.823 -0.434 0.000 0.642 11 V HN 0.629 nan 8.190 nan 0.000 0.446 12 T N 0.612 115.178 114.554 0.019 0.000 2.684 12 T HA -0.211 4.139 4.350 0.001 0.000 0.267 12 T C 2.062 176.851 174.700 0.147 0.000 1.036 12 T CA 1.745 63.893 62.100 0.080 0.000 1.148 12 T CB -0.575 68.301 68.868 0.012 0.000 0.863 12 T HN 0.561 nan 8.240 nan 0.000 0.436 13 A N 1.340 124.218 122.820 0.096 0.000 1.865 13 A HA -0.007 4.314 4.320 0.001 0.000 0.217 13 A C 2.356 179.988 177.584 0.080 0.000 1.191 13 A CA 1.245 53.327 52.037 0.075 0.000 0.623 13 A CB -0.978 18.045 19.000 0.039 0.000 0.826 13 A HN 0.449 nan 8.150 nan 0.000 0.444 14 L N -1.519 119.761 121.223 0.095 0.000 2.093 14 L HA -0.170 4.170 4.340 0.001 0.000 0.208 14 L C 2.528 179.432 176.870 0.056 0.000 1.085 14 L CA 1.482 56.289 54.840 -0.055 0.000 0.755 14 L CB -0.434 41.585 42.059 -0.067 0.000 0.904 14 L HN 0.789 nan 8.230 nan 0.000 0.435 15 W N 0.834 122.196 121.300 0.103 0.000 2.342 15 W HA -0.187 4.473 4.660 0.001 0.000 0.297 15 W C 1.920 178.507 176.519 0.114 0.000 1.213 15 W CA 1.469 58.908 57.345 0.158 0.000 1.251 15 W CB -0.295 29.283 29.460 0.197 0.000 1.136 15 W HN 0.269 nan 8.180 nan 0.000 0.526 16 G N 0.522 109.422 108.800 0.166 0.000 2.479 16 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 16 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 16 G C 1.491 176.403 174.900 0.020 0.000 1.115 16 G CA 0.713 45.861 45.100 0.080 0.000 0.757 16 G HN 0.269 nan 8.290 nan 0.000 0.560 17 K N -0.332 120.085 120.400 0.028 0.000 2.367 17 K HA 0.215 4.536 4.320 0.001 0.000 0.194 17 K C 0.171 176.827 176.600 0.094 0.000 1.027 17 K CA -0.269 56.080 56.287 0.104 0.000 1.075 17 K CB 0.934 33.586 32.500 0.253 0.000 0.845 17 K HN 0.132 nan 8.250 nan 0.000 0.529 18 V N 2.921 122.772 119.914 -0.105 0.000 2.583 18 V HA 0.015 4.136 4.120 0.001 0.000 0.287 18 V C 0.185 176.120 176.094 -0.266 0.000 1.051 18 V CA -0.704 61.430 62.300 -0.276 0.000 1.010 18 V CB 1.081 32.404 31.823 -0.834 0.000 0.988 18 V HN 0.233 nan 8.190 nan 0.000 0.478 19 N N 4.531 123.112 118.700 -0.199 0.000 2.500 19 N HA 0.135 4.876 4.740 0.001 0.000 0.236 19 N C 0.700 176.110 175.510 -0.166 0.000 1.022 19 N CA -0.095 52.875 53.050 -0.134 0.000 0.935 19 N CB 1.595 40.038 38.487 -0.073 0.000 1.147 19 N HN 0.353 nan 8.380 nan 0.000 0.512 20 V N 3.132 122.961 119.914 -0.142 0.000 2.332 20 V HA -0.231 3.889 4.120 0.001 0.000 0.248 20 V C 1.526 177.601 176.094 -0.031 0.000 1.055 20 V CA 1.709 63.964 62.300 -0.075 0.000 1.038 20 V CB -0.376 31.476 31.823 0.049 0.000 0.651 20 V HN 0.572 nan 8.190 nan 0.000 0.450 21 D N -0.397 119.990 120.400 -0.021 0.000 2.097 21 D HA -0.182 4.459 4.640 0.001 0.000 0.195 21 D C 2.200 178.485 176.300 -0.025 0.000 0.989 21 D CA 1.656 55.650 54.000 -0.009 0.000 0.827 21 D CB -0.152 40.647 40.800 -0.002 0.000 0.966 21 D HN 0.646 nan 8.370 nan 0.000 0.456 22 E N 0.331 120.507 120.200 -0.041 0.000 2.028 22 E HA -0.136 4.215 4.350 0.001 0.000 0.191 22 E C 2.070 178.630 176.600 -0.066 0.000 0.988 22 E CA 0.912 57.290 56.400 -0.036 0.000 0.799 22 E CB 0.050 29.740 29.700 -0.017 0.000 0.755 22 E HN -0.017 nan 8.360 nan 0.000 0.447 23 V N 0.912 120.737 119.914 -0.148 0.000 2.407 23 V HA -0.198 3.922 4.120 0.001 0.000 0.248 23 V C 2.353 178.378 176.094 -0.115 0.000 1.055 23 V CA 1.847 64.010 62.300 -0.229 0.000 1.049 23 V CB -0.882 30.727 31.823 -0.356 0.000 0.662 23 V HN 0.542 nan 8.190 nan 0.000 0.455 24 G N 0.141 108.903 108.800 -0.063 0.000 2.433 24 G HA2 -0.172 3.788 3.960 0.001 0.000 0.216 24 G HA3 -0.172 3.788 3.960 0.001 0.000 0.216 24 G C 1.647 176.534 174.900 -0.022 0.000 1.186 24 G CA 0.932 46.018 45.100 -0.023 0.000 0.779 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 G N 0.150 108.939 108.800 -0.018 0.000 2.418 25 G HA2 -0.148 3.812 3.960 0.001 0.000 0.217 25 G HA3 -0.148 3.812 3.960 0.001 0.000 0.217 25 G C 1.658 176.554 174.900 -0.007 0.000 1.158 25 G CA 1.116 46.212 45.100 -0.007 0.000 0.771 25 G HN 0.371 nan 8.290 nan 0.000 0.545 26 E N 0.668 120.860 120.200 -0.014 0.000 2.051 26 E HA -0.078 4.273 4.350 0.001 0.000 0.192 26 E C 2.991 179.583 176.600 -0.014 0.000 0.991 26 E CA 1.078 57.475 56.400 -0.006 0.000 0.799 26 E CB -0.358 29.342 29.700 0.001 0.000 0.748 26 E HN 0.314 nan 8.360 nan 0.000 0.449 27 A N 0.990 123.792 122.820 -0.031 0.000 1.877 27 A HA -0.166 4.154 4.320 0.001 0.000 0.216 27 A C 2.238 179.825 177.584 0.004 0.000 1.186 27 A CA 1.259 53.282 52.037 -0.024 0.000 0.620 27 A CB -0.613 18.355 19.000 -0.054 0.000 0.822 27 A HN 0.254 nan 8.150 nan 0.000 0.443 28 L N -0.115 121.110 121.223 0.002 0.000 2.072 28 L HA 0.056 4.397 4.340 0.001 0.000 0.205 28 L C 2.444 179.318 176.870 0.006 0.000 1.079 28 L CA 2.078 56.925 54.840 0.012 0.000 0.752 28 L CB -0.927 41.135 42.059 0.005 0.000 0.906 28 L HN 0.314 nan 8.230 nan 0.000 0.436 29 G N -0.851 107.951 108.800 0.004 0.000 2.446 29 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 29 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 29 G C 1.781 176.688 174.900 0.012 0.000 1.168 29 G CA 0.759 45.863 45.100 0.007 0.000 0.771 29 G HN 0.344 nan 8.290 nan 0.000 0.551 30 R N -0.616 119.889 120.500 0.008 0.000 2.120 30 R HA 0.017 4.357 4.340 0.001 0.000 0.234 30 R C 2.508 178.830 176.300 0.036 0.000 1.123 30 R CA 1.010 57.110 56.100 0.000 0.000 0.975 30 R CB -0.424 29.867 30.300 -0.015 0.000 0.866 30 R HN 0.394 nan 8.270 nan 0.000 0.446 31 L N 0.746 122.020 121.223 0.086 0.000 2.012 31 L HA -0.175 4.165 4.340 0.001 0.000 0.210 31 L C 1.833 178.811 176.870 0.180 0.000 1.073 31 L CA 1.678 56.630 54.840 0.187 0.000 0.748 31 L CB -0.358 41.808 42.059 0.178 0.000 0.891 31 L HN 0.062 nan 8.230 nan 0.000 0.431 32 L N -1.298 119.994 121.223 0.116 0.000 2.131 32 L HA -0.135 4.206 4.340 0.001 0.000 0.210 32 L C 2.319 179.231 176.870 0.069 0.000 1.092 32 L CA 1.247 56.154 54.840 0.111 0.000 0.759 32 L CB -0.706 41.395 42.059 0.070 0.000 0.903 32 L HN 0.133 nan 8.230 nan 0.000 0.435 33 V N -2.046 117.883 119.914 0.025 0.000 2.379 33 V HA -0.140 3.981 4.120 0.001 0.000 0.243 33 V C 2.249 178.297 176.094 -0.077 0.000 1.035 33 V CA 1.117 63.406 62.300 -0.019 0.000 1.035 33 V CB -0.053 31.751 31.823 -0.032 0.000 0.673 33 V HN 0.174 nan 8.190 nan 0.000 0.457 34 V N -1.428 118.398 119.914 -0.147 0.000 2.453 34 V HA -0.106 4.014 4.120 0.001 0.000 0.247 34 V C 0.746 176.507 176.094 -0.555 0.000 1.048 34 V CA 1.316 63.376 62.300 -0.400 0.000 1.049 34 V CB -0.533 30.974 31.823 -0.527 0.000 0.672 34 V HN 0.601 nan 8.190 nan 0.000 0.457 35 Y N -0.196 120.122 120.300 0.030 0.000 2.837 35 Y HA 0.402 4.952 4.550 0.001 0.000 0.356 35 Y C -1.816 174.113 175.900 0.049 0.000 1.035 35 Y CA -2.978 55.145 58.100 0.037 0.000 1.165 35 Y CB 0.406 38.893 38.460 0.045 0.000 1.147 35 Y HN 0.170 nan 8.280 nan 0.000 0.628 36 P HA -0.225 nan 4.420 nan 0.000 0.221 36 P C 1.489 178.845 177.300 0.094 0.000 1.145 36 P CA 1.668 64.823 63.100 0.092 0.000 0.795 36 P CB 0.341 32.068 31.700 0.045 0.000 0.775 37 A N 0.114 122.993 122.820 0.098 0.000 2.024 37 A HA -0.184 4.136 4.320 0.001 0.000 0.220 37 A C 2.197 179.812 177.584 0.051 0.000 1.164 37 A CA 2.314 54.380 52.037 0.047 0.000 0.643 37 A CB -1.950 17.075 19.000 0.042 0.000 0.806 37 A HN 0.381 nan 8.150 nan 0.000 0.451 38 T N -2.323 112.326 114.554 0.158 0.000 3.007 38 T HA -0.157 4.194 4.350 0.001 0.000 0.270 38 T C 1.575 176.472 174.700 0.328 0.000 1.107 38 T CA 1.389 63.658 62.100 0.282 0.000 1.118 38 T CB -0.462 68.611 68.868 0.342 0.000 0.889 38 T HN 0.648 nan 8.240 nan 0.000 0.506 39 Q N 0.977 120.900 119.800 0.205 0.000 2.364 39 Q HA -0.055 4.286 4.340 0.001 0.000 0.207 39 Q C 2.539 178.544 176.000 0.008 0.000 0.970 39 Q CA 0.903 56.830 55.803 0.207 0.000 0.888 39 Q CB -0.321 28.489 28.738 0.121 0.000 0.951 39 Q HN 0.755 nan 8.270 nan 0.000 0.469 40 R N 0.197 120.587 120.500 -0.184 0.000 2.170 40 R HA -0.172 4.169 4.340 0.001 0.000 0.242 40 R C 0.952 176.881 176.300 -0.618 0.000 1.145 40 R CA 1.582 57.426 56.100 -0.428 0.000 0.984 40 R CB -0.411 29.540 30.300 -0.581 0.000 0.869 40 R HN 0.212 nan 8.270 nan 0.000 0.455 41 F N -0.500 119.180 119.950 -0.449 0.000 2.754 41 F HA 0.228 4.756 4.527 0.001 0.000 0.297 41 F C 0.658 175.858 175.800 -1.001 0.000 1.122 41 F CA 0.056 57.580 58.000 -0.794 0.000 1.400 41 F CB 0.296 38.558 39.000 -1.230 0.000 1.117 41 F HN -0.112 nan 8.300 nan 0.000 0.587 42 F N -0.309 119.520 119.950 -0.203 0.000 2.735 42 F HA 0.247 4.774 4.527 0.001 0.000 0.304 42 F C 1.422 177.062 175.800 -0.267 0.000 1.119 42 F CA -0.823 56.855 58.000 -0.537 0.000 1.280 42 F CB -0.796 37.769 39.000 -0.725 0.000 0.994 42 F HN -0.031 nan 8.300 nan 0.000 0.520 43 E N 0.198 120.378 120.200 -0.034 0.000 2.209 43 E HA -0.179 4.171 4.350 0.001 0.000 0.196 43 E C 2.087 178.746 176.600 0.098 0.000 0.993 43 E CA 1.550 57.967 56.400 0.029 0.000 0.819 43 E CB -0.049 29.643 29.700 -0.013 0.000 0.745 43 E HN 0.377 nan 8.360 nan 0.000 0.477 44 S N -0.133 115.650 115.700 0.139 0.000 2.603 44 S HA -0.006 4.464 4.470 0.001 0.000 0.220 44 S C 1.330 176.153 174.600 0.372 0.000 0.967 44 S CA -0.048 58.281 58.200 0.214 0.000 0.920 44 S CB -0.140 63.176 63.200 0.194 0.000 0.773 44 S HN 0.072 nan 8.310 nan 0.000 0.529 45 F N 2.840 122.856 119.950 0.110 0.000 2.699 45 F HA 0.364 4.892 4.527 0.001 0.000 0.298 45 F C 1.973 177.810 175.800 0.062 0.000 1.154 45 F CA -0.285 57.770 58.000 0.093 0.000 1.457 45 F CB -0.856 38.210 39.000 0.110 0.000 1.106 45 F HN 0.515 nan 8.300 nan 0.000 0.585 46 G N -0.120 108.820 108.800 0.233 0.000 2.513 46 G HA2 -0.243 3.718 3.960 0.001 0.000 0.227 46 G HA3 -0.243 3.718 3.960 0.001 0.000 0.227 46 G C -0.816 174.155 174.900 0.118 0.000 1.176 46 G CA -0.295 44.886 45.100 0.134 0.000 0.967 46 G HN 0.149 nan 8.290 nan 0.000 0.587 47 D N 1.428 121.881 120.400 0.089 0.000 2.336 47 D HA 0.526 5.167 4.640 0.001 0.000 0.249 47 D C 1.083 177.428 176.300 0.076 0.000 1.213 47 D CA 0.014 54.056 54.000 0.069 0.000 0.870 47 D CB 0.265 41.093 40.800 0.047 0.000 1.076 47 D HN 0.440 nan 8.370 nan 0.000 0.483 48 L N 3.110 124.376 121.223 0.072 0.000 3.289 48 L HA 0.082 4.422 4.340 0.001 0.000 0.291 48 L C 1.849 178.746 176.870 0.045 0.000 1.279 48 L CA -0.176 54.705 54.840 0.068 0.000 1.025 48 L CB 0.255 42.367 42.059 0.089 0.000 1.413 48 L HN 0.346 nan 8.230 nan 0.000 0.593 49 S N -0.767 114.955 115.700 0.037 0.000 2.402 49 S HA -0.056 4.415 4.470 0.001 0.000 0.229 49 S C 1.030 175.641 174.600 0.017 0.000 1.021 49 S CA 1.146 59.361 58.200 0.025 0.000 0.974 49 S CB -0.266 62.947 63.200 0.021 0.000 0.800 49 S HN 0.530 nan 8.310 nan 0.000 0.484 50 T N -3.839 110.725 114.554 0.017 0.000 2.812 50 T HA 0.589 4.939 4.350 0.001 0.000 0.294 50 T C -2.773 171.931 174.700 0.007 0.000 1.159 50 T CA -1.561 60.544 62.100 0.008 0.000 1.008 50 T CB 1.166 70.037 68.868 0.005 0.000 1.289 50 T HN -0.196 nan 8.240 nan 0.000 0.514 51 P HA -0.042 nan 4.420 nan 0.000 0.215 51 P C 1.007 178.306 177.300 -0.002 0.000 1.157 51 P CA 1.084 64.180 63.100 -0.006 0.000 0.868 51 P CB -0.019 31.671 31.700 -0.017 0.000 0.788 52 D N -0.777 119.622 120.400 -0.002 0.000 2.117 52 D HA -0.117 4.523 4.640 0.001 0.000 0.197 52 D C 2.004 178.308 176.300 0.007 0.000 0.987 52 D CA 1.594 55.594 54.000 0.000 0.000 0.829 52 D CB -0.654 40.145 40.800 -0.002 0.000 0.961 52 D HN 0.051 nan 8.370 nan 0.000 0.460 53 A N 0.654 123.481 122.820 0.012 0.000 1.933 53 A HA -0.122 4.199 4.320 0.001 0.000 0.218 53 A C 2.552 180.153 177.584 0.028 0.000 1.175 53 A CA 1.178 53.227 52.037 0.020 0.000 0.628 53 A CB -0.645 18.370 19.000 0.025 0.000 0.814 53 A HN 0.142 nan 8.150 nan 0.000 0.444 54 V N 0.066 119.997 119.914 0.028 0.000 2.270 54 V HA -0.268 3.852 4.120 0.001 0.000 0.245 54 V C 2.634 178.744 176.094 0.026 0.000 1.043 54 V CA 1.952 64.273 62.300 0.036 0.000 1.014 54 V CB -0.725 31.117 31.823 0.031 0.000 0.645 54 V HN 0.501 nan 8.190 nan 0.000 0.447 55 M N 0.667 120.275 119.600 0.014 0.000 2.279 55 M HA -0.033 4.447 4.480 0.001 0.000 0.264 55 M C 2.067 178.372 176.300 0.007 0.000 1.062 55 M CA 1.891 57.196 55.300 0.007 0.000 1.099 55 M CB -1.540 31.061 32.600 0.001 0.000 1.394 55 M HN 0.464 nan 8.290 nan 0.000 0.426 56 G N -0.169 108.636 108.800 0.008 0.000 3.088 56 G HA2 -0.063 3.897 3.960 0.001 0.000 0.217 56 G HA3 -0.063 3.897 3.960 0.001 0.000 0.217 56 G C 0.600 175.503 174.900 0.004 0.000 1.159 56 G CA -0.277 44.825 45.100 0.004 0.000 0.760 56 G HN 0.377 nan 8.290 nan 0.000 0.550 57 N N 1.599 120.306 118.700 0.013 0.000 2.438 57 N HA 0.084 4.825 4.740 0.001 0.000 0.267 57 N C -1.166 174.331 175.510 -0.022 0.000 1.222 57 N CA -1.440 51.616 53.050 0.011 0.000 0.930 57 N CB 2.117 40.636 38.487 0.052 0.000 1.083 57 N HN -0.025 nan 8.380 nan 0.000 0.476 58 P HA -0.094 nan 4.420 nan 0.000 0.220 58 P C 0.569 177.788 177.300 -0.134 0.000 1.148 58 P CA 1.241 64.301 63.100 -0.067 0.000 0.803 58 P CB 0.542 32.208 31.700 -0.056 0.000 0.782 59 K N -0.324 119.937 120.400 -0.233 0.000 2.103 59 K HA -0.014 4.306 4.320 0.001 0.000 0.204 59 K C 2.135 178.393 176.600 -0.569 0.000 1.052 59 K CA 0.682 56.623 56.287 -0.577 0.000 0.945 59 K CB -1.317 30.608 32.500 -0.959 0.000 0.722 59 K HN -0.054 nan 8.250 nan 0.000 0.443 60 V N 1.615 121.430 119.914 -0.165 0.000 2.261 60 V HA -0.298 3.822 4.120 0.001 0.000 0.246 60 V C 1.954 178.071 176.094 0.039 0.000 1.047 60 V CA 1.771 64.129 62.300 0.096 0.000 1.015 60 V CB -0.357 31.527 31.823 0.102 0.000 0.642 60 V HN 0.302 nan 8.190 nan 0.000 0.446 61 K N 0.290 120.683 120.400 -0.011 0.000 2.032 61 K HA -0.187 4.134 4.320 0.001 0.000 0.209 61 K C 2.301 178.900 176.600 -0.002 0.000 1.048 61 K CA 1.627 57.910 56.287 -0.007 0.000 0.927 61 K CB -0.490 32.000 32.500 -0.017 0.000 0.712 61 K HN 0.481 nan 8.250 nan 0.000 0.441 62 A N 0.999 123.802 122.820 -0.028 0.000 1.902 62 A HA -0.220 4.100 4.320 0.001 0.000 0.217 62 A C 1.967 179.591 177.584 0.066 0.000 1.181 62 A CA 1.781 53.816 52.037 -0.004 0.000 0.623 62 A CB -0.707 18.265 19.000 -0.046 0.000 0.818 62 A HN 0.348 nan 8.150 nan 0.000 0.443 63 H N -0.393 118.680 119.070 0.005 0.000 2.389 63 H HA 0.016 4.573 4.556 0.001 0.000 0.299 63 H C 2.190 177.581 175.328 0.105 0.000 1.081 63 H CA 1.588 57.712 56.048 0.127 0.000 1.345 63 H CB -0.522 29.433 29.762 0.322 0.000 1.393 63 H HN 0.349 nan 8.280 nan 0.000 0.520 64 G N 0.335 109.156 108.800 0.034 0.000 2.422 64 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 64 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 64 G C 1.604 176.492 174.900 -0.020 0.000 1.146 64 G CA 0.732 45.819 45.100 -0.022 0.000 0.769 64 G HN 0.381 nan 8.290 nan 0.000 0.547 65 K N 0.220 120.621 120.400 0.002 0.000 2.057 65 K HA -0.058 4.263 4.320 0.001 0.000 0.207 65 K C 2.430 179.051 176.600 0.034 0.000 1.049 65 K CA 1.243 57.544 56.287 0.024 0.000 0.931 65 K CB -0.150 32.366 32.500 0.026 0.000 0.714 65 K HN 0.221 nan 8.250 nan 0.000 0.440 66 K N 1.030 121.434 120.400 0.007 0.000 2.026 66 K HA -0.144 4.177 4.320 0.001 0.000 0.208 66 K C 2.057 178.663 176.600 0.009 0.000 1.048 66 K CA 1.343 57.639 56.287 0.016 0.000 0.929 66 K CB -0.016 32.495 32.500 0.018 0.000 0.713 66 K HN -0.064 nan 8.250 nan 0.000 0.439 67 V N 1.746 121.603 119.914 -0.094 0.000 2.261 67 V HA -0.255 3.866 4.120 0.001 0.000 0.246 67 V C 2.360 178.515 176.094 0.103 0.000 1.047 67 V CA 1.432 63.717 62.300 -0.026 0.000 1.015 67 V CB -0.317 31.439 31.823 -0.111 0.000 0.642 67 V HN 0.409 nan 8.190 nan 0.000 0.446 68 L N 0.285 121.571 121.223 0.105 0.000 2.201 68 L HA -0.060 4.281 4.340 0.001 0.000 0.212 68 L C 2.482 179.548 176.870 0.327 0.000 1.105 68 L CA 1.789 56.766 54.840 0.227 0.000 0.775 68 L CB -1.271 40.888 42.059 0.166 0.000 0.913 68 L HN 0.501 nan 8.230 nan 0.000 0.440 69 G N -0.516 108.416 108.800 0.219 0.000 2.418 69 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 69 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 69 G C 1.733 176.763 174.900 0.217 0.000 1.158 69 G CA 0.810 46.036 45.100 0.210 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.545 70 A N 0.409 123.356 122.820 0.212 0.000 1.898 70 A HA 0.079 4.399 4.320 0.001 0.000 0.216 70 A C 2.171 179.933 177.584 0.297 0.000 1.181 70 A CA 1.552 53.724 52.037 0.224 0.000 0.620 70 A CB -0.576 18.574 19.000 0.250 0.000 0.819 70 A HN 0.419 nan 8.150 nan 0.000 0.442 71 F N 0.790 120.842 119.950 0.170 0.000 2.095 71 F HA -0.178 4.349 4.527 0.001 0.000 0.298 71 F C 2.685 178.494 175.800 0.015 0.000 1.104 71 F CA 1.938 60.003 58.000 0.109 0.000 1.232 71 F CB -0.444 38.579 39.000 0.038 0.000 0.987 71 F HN 0.225 nan 8.300 nan 0.000 0.475 72 S N 0.043 115.894 115.700 0.251 0.000 2.359 72 S HA -0.224 4.246 4.470 0.001 0.000 0.224 72 S C 1.754 176.344 174.600 -0.016 0.000 1.035 72 S CA 1.864 60.159 58.200 0.158 0.000 1.018 72 S CB -0.611 62.919 63.200 0.549 0.000 0.876 72 S HN 0.517 nan 8.310 nan 0.000 0.448 73 D N 0.460 120.886 120.400 0.043 0.000 2.178 73 D HA -0.004 4.637 4.640 0.001 0.000 0.202 73 D C 2.018 178.283 176.300 -0.059 0.000 0.974 73 D CA 1.090 55.090 54.000 0.001 0.000 0.841 73 D CB -0.902 39.924 40.800 0.043 0.000 0.953 73 D HN 0.542 nan 8.370 nan 0.000 0.478 74 G N 0.599 109.344 108.800 -0.092 0.000 2.443 74 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 74 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 74 G C 1.480 176.246 174.900 -0.224 0.000 1.131 74 G CA 0.060 45.103 45.100 -0.095 0.000 0.775 74 G HN 0.168 nan 8.290 nan 0.000 0.547 75 L N 1.010 121.991 121.223 -0.402 0.000 2.362 75 L HA 0.221 4.561 4.340 0.001 0.000 0.219 75 L C 2.876 179.543 176.870 -0.339 0.000 1.134 75 L CA 1.004 55.573 54.840 -0.452 0.000 0.807 75 L CB -0.493 41.186 42.059 -0.632 0.000 0.927 75 L HN 0.278 nan 8.230 nan 0.000 0.447 76 A N -2.125 120.464 122.820 -0.384 0.000 2.123 76 A HA -0.043 4.277 4.320 0.001 0.000 0.214 76 A C 0.912 178.080 177.584 -0.693 0.000 1.152 76 A CA 0.505 52.230 52.037 -0.520 0.000 0.728 76 A CB -0.626 17.998 19.000 -0.627 0.000 0.814 76 A HN 0.580 nan 8.150 nan 0.000 0.464 77 H N -0.950 118.028 119.070 -0.153 0.000 2.505 77 H HA 0.291 4.847 4.556 0.001 0.000 0.260 77 H C 0.744 175.996 175.328 -0.126 0.000 1.168 77 H CA -0.667 55.298 56.048 -0.138 0.000 0.945 77 H CB 0.511 30.169 29.762 -0.174 0.000 1.800 77 H HN 0.143 nan 8.280 nan 0.000 0.586 78 L N 0.702 121.874 121.223 -0.085 0.000 2.189 78 L HA -0.167 4.173 4.340 0.001 0.000 0.214 78 L C 1.193 178.032 176.870 -0.051 0.000 1.097 78 L CA 1.589 56.372 54.840 -0.094 0.000 0.764 78 L CB -0.366 41.605 42.059 -0.146 0.000 0.900 78 L HN 0.466 nan 8.230 nan 0.000 0.436 79 D N -1.284 119.097 120.400 -0.031 0.000 2.347 79 D HA -0.047 4.593 4.640 0.001 0.000 0.213 79 D C 0.735 177.029 176.300 -0.009 0.000 0.985 79 D CA 0.489 54.480 54.000 -0.015 0.000 0.879 79 D CB 0.045 40.838 40.800 -0.012 0.000 0.919 79 D HN 0.221 nan 8.370 nan 0.000 0.526 80 N N 0.011 118.709 118.700 -0.002 0.000 2.651 80 N HA 0.115 4.855 4.740 0.001 0.000 0.277 80 N C 0.601 176.094 175.510 -0.028 0.000 1.787 80 N CA -0.026 53.008 53.050 -0.026 0.000 0.818 80 N CB 0.007 38.469 38.487 -0.042 0.000 1.316 80 N HN -0.111 nan 8.380 nan 0.000 0.503 81 L N 0.117 121.346 121.223 0.010 0.000 2.093 81 L HA -0.018 4.322 4.340 0.001 0.000 0.208 81 L C 2.104 179.050 176.870 0.128 0.000 1.085 81 L CA 0.916 55.825 54.840 0.114 0.000 0.755 81 L CB -0.116 42.020 42.059 0.128 0.000 0.904 81 L HN 0.325 nan 8.230 nan 0.000 0.435 82 K N 0.124 120.524 120.400 0.001 0.000 2.032 82 K HA -0.149 4.172 4.320 0.001 0.000 0.209 82 K C 2.119 178.708 176.600 -0.020 0.000 1.048 82 K CA 1.462 57.707 56.287 -0.070 0.000 0.927 82 K CB -0.471 31.849 32.500 -0.299 0.000 0.712 82 K HN 0.405 nan 8.250 nan 0.000 0.441 83 G N 0.523 109.288 108.800 -0.059 0.000 2.421 83 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 83 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 83 G C 1.486 176.305 174.900 -0.136 0.000 1.171 83 G CA 1.291 46.346 45.100 -0.075 0.000 0.775 83 G HN 0.231 nan 8.290 nan 0.000 0.543 84 T N 0.702 115.115 114.554 -0.235 0.000 2.788 84 T HA -0.049 4.301 4.350 0.001 0.000 0.268 84 T C 1.613 175.985 174.700 -0.547 0.000 1.044 84 T CA 0.918 62.729 62.100 -0.480 0.000 1.139 84 T CB -0.237 68.246 68.868 -0.642 0.000 0.867 84 T HN 0.248 nan 8.240 nan 0.000 0.454 85 F N 0.372 120.279 119.950 -0.071 0.000 2.678 85 F HA 0.543 5.070 4.527 0.001 0.000 0.305 85 F C 2.041 177.845 175.800 0.006 0.000 1.090 85 F CA -0.727 57.245 58.000 -0.047 0.000 1.272 85 F CB -0.459 38.492 39.000 -0.082 0.000 1.060 85 F HN 0.061 nan 8.300 nan 0.000 0.576 86 A N 0.147 123.053 122.820 0.143 0.000 1.892 86 A HA -0.225 4.096 4.320 0.001 0.000 0.218 86 A C 2.296 179.953 177.584 0.121 0.000 1.188 86 A CA 2.692 54.822 52.037 0.155 0.000 0.631 86 A CB -1.197 17.872 19.000 0.116 0.000 0.822 86 A HN 0.310 nan 8.150 nan 0.000 0.447 87 T N 0.158 114.758 114.554 0.076 0.000 2.821 87 T HA -0.034 4.317 4.350 0.001 0.000 0.267 87 T C 1.795 176.561 174.700 0.110 0.000 1.046 87 T CA 1.326 63.466 62.100 0.066 0.000 1.139 87 T CB -0.309 68.576 68.868 0.030 0.000 0.871 87 T HN 0.338 nan 8.240 nan 0.000 0.454 88 L N 0.770 122.089 121.223 0.160 0.000 2.141 88 L HA -0.063 4.277 4.340 0.001 0.000 0.209 88 L C 2.861 179.917 176.870 0.309 0.000 1.094 88 L CA 0.776 55.772 54.840 0.261 0.000 0.763 88 L CB -0.454 41.786 42.059 0.301 0.000 0.908 88 L HN 0.291 nan 8.230 nan 0.000 0.437 89 S N -0.039 115.794 115.700 0.222 0.000 2.348 89 S HA -0.226 4.244 4.470 0.001 0.000 0.221 89 S C 1.802 176.494 174.600 0.154 0.000 1.033 89 S CA 1.594 59.935 58.200 0.236 0.000 1.010 89 S CB -0.080 63.271 63.200 0.252 0.000 0.891 89 S HN 0.438 nan 8.310 nan 0.000 0.442 90 E N 0.349 120.608 120.200 0.099 0.000 2.058 90 E HA -0.185 4.165 4.350 0.001 0.000 0.194 90 E C 2.131 178.721 176.600 -0.016 0.000 0.997 90 E CA 1.437 57.851 56.400 0.024 0.000 0.801 90 E CB -0.355 29.365 29.700 0.034 0.000 0.746 90 E HN 0.442 nan 8.360 nan 0.000 0.450 91 L N 0.691 121.933 121.223 0.031 0.000 2.012 91 L HA -0.216 4.125 4.340 0.001 0.000 0.210 91 L C 2.039 178.847 176.870 -0.103 0.000 1.073 91 L CA 2.034 56.853 54.840 -0.036 0.000 0.748 91 L CB -0.409 41.640 42.059 -0.017 0.000 0.891 91 L HN 0.098 nan 8.230 nan 0.000 0.431 92 H N -2.097 116.960 119.070 -0.022 0.000 2.421 92 H HA -0.171 4.386 4.556 0.001 0.000 0.298 92 H C 2.352 177.592 175.328 -0.146 0.000 1.087 92 H CA 1.769 57.839 56.048 0.037 0.000 1.330 92 H CB -0.457 29.514 29.762 0.347 0.000 1.388 92 H HN 0.581 nan 8.280 nan 0.000 0.526 93 C N 0.257 119.320 119.300 -0.395 0.000 2.576 93 C HA -0.074 4.387 4.460 0.001 0.000 0.281 93 C C 2.251 177.025 174.990 -0.361 0.000 1.292 93 C CA 0.902 59.445 59.018 -0.792 0.000 1.697 93 C CB -0.424 26.544 27.740 -1.287 0.000 2.109 93 C HN 0.530 nan 8.230 nan 0.000 0.497 94 D N 0.339 120.585 120.400 -0.258 0.000 2.149 94 D HA -0.038 4.603 4.640 0.001 0.000 0.201 94 D C 2.142 178.299 176.300 -0.240 0.000 0.972 94 D CA 1.123 55.041 54.000 -0.137 0.000 0.835 94 D CB -0.222 40.568 40.800 -0.016 0.000 0.966 94 D HN 0.500 nan 8.370 nan 0.000 0.476 95 K N -0.233 119.956 120.400 -0.352 0.000 2.367 95 K HA 0.248 4.568 4.320 0.001 0.000 0.198 95 K C 2.173 178.392 176.600 -0.635 0.000 1.132 95 K CA 0.040 56.090 56.287 -0.396 0.000 0.941 95 K CB 0.246 32.638 32.500 -0.180 0.000 1.052 95 K HN 0.148 nan 8.250 nan 0.000 0.507 96 L N 0.572 121.485 121.223 -0.518 0.000 2.307 96 L HA 0.070 4.410 4.340 0.001 0.000 0.211 96 L C -0.228 176.500 176.870 -0.236 0.000 1.099 96 L CA 0.257 54.890 54.840 -0.345 0.000 0.816 96 L CB -0.567 41.321 42.059 -0.284 0.000 0.952 96 L HN 0.321 nan 8.230 nan 0.000 0.455 97 H N -0.873 118.223 119.070 0.043 0.000 2.756 97 H HA -0.099 4.458 4.556 0.001 0.000 0.315 97 H C -0.397 175.061 175.328 0.217 0.000 1.210 97 H CA 0.104 56.215 56.048 0.104 0.000 1.150 97 H CB -2.222 27.592 29.762 0.087 0.000 1.463 97 H HN 0.076 nan 8.280 nan 0.000 0.427 98 V N 1.495 121.535 119.914 0.210 0.000 2.364 98 V HA 0.050 4.171 4.120 0.001 0.000 0.272 98 V C 0.972 177.104 176.094 0.062 0.000 1.036 98 V CA -0.615 61.700 62.300 0.025 0.000 0.880 98 V CB 1.836 33.520 31.823 -0.232 0.000 0.991 98 V HN 0.311 nan 8.190 nan 0.000 0.460 99 D N 7.930 128.353 120.400 0.039 0.000 2.434 99 D HA 0.076 4.717 4.640 0.001 0.000 0.252 99 D C -1.466 174.548 176.300 -0.477 0.000 1.185 99 D CA -1.657 52.274 54.000 -0.115 0.000 0.886 99 D CB 1.787 42.568 40.800 -0.031 0.000 1.148 99 D HN 0.237 nan 8.370 nan 0.000 0.483 100 P HA -0.133 nan 4.420 nan 0.000 0.223 100 P C 0.955 177.897 177.300 -0.597 0.000 1.144 100 P CA 0.641 63.197 63.100 -0.907 0.000 0.783 100 P CB 0.321 31.645 31.700 -0.626 0.000 0.771 101 E N 0.669 120.639 120.200 -0.382 0.000 2.160 101 E HA -0.202 4.148 4.350 0.001 0.000 0.195 101 E C 1.501 177.946 176.600 -0.257 0.000 0.991 101 E CA 1.540 57.795 56.400 -0.242 0.000 0.810 101 E CB -1.138 28.461 29.700 -0.168 0.000 0.742 101 E HN 0.311 nan 8.360 nan 0.000 0.466 102 N N -1.026 117.467 118.700 -0.346 0.000 2.223 102 N HA -0.127 4.613 4.740 0.001 0.000 0.185 102 N C 1.196 176.617 175.510 -0.149 0.000 1.016 102 N CA 1.103 54.005 53.050 -0.246 0.000 0.863 102 N CB -0.199 38.148 38.487 -0.233 0.000 0.983 102 N HN 0.145 nan 8.380 nan 0.000 0.429 103 F N 1.086 120.980 119.950 -0.094 0.000 2.171 103 F HA -0.019 4.509 4.527 0.000 0.000 0.300 103 F C 2.199 177.949 175.800 -0.083 0.000 1.090 103 F CA 0.774 58.713 58.000 -0.101 0.000 1.293 103 F CB -0.613 38.301 39.000 -0.143 0.000 1.013 103 F HN -0.072 nan 8.300 nan 0.000 0.486 104 R N 0.210 120.741 120.500 0.052 0.000 2.075 104 R HA -0.058 4.282 4.340 0.001 0.000 0.232 104 R C 2.255 178.534 176.300 -0.035 0.000 1.126 104 R CA 1.044 57.146 56.100 0.004 0.000 0.963 104 R CB -0.679 29.602 30.300 -0.031 0.000 0.858 104 R HN 0.268 nan 8.270 nan 0.000 0.435 105 L N 0.286 121.445 121.223 -0.108 0.000 2.012 105 L HA -0.200 4.141 4.340 0.001 0.000 0.210 105 L C 2.343 179.193 176.870 -0.033 0.000 1.073 105 L CA 0.885 55.609 54.840 -0.194 0.000 0.748 105 L CB -0.529 41.301 42.059 -0.381 0.000 0.891 105 L HN 0.199 nan 8.230 nan 0.000 0.431 106 L N 0.355 121.591 121.223 0.020 0.000 2.046 106 L HA -0.083 4.258 4.340 0.001 0.000 0.208 106 L C 2.370 179.257 176.870 0.029 0.000 1.077 106 L CA 2.145 57.019 54.840 0.056 0.000 0.747 106 L CB -1.116 40.995 42.059 0.087 0.000 0.896 106 L HN 0.144 nan 8.230 nan 0.000 0.432 107 G N -0.691 108.130 108.800 0.035 0.000 2.440 107 G HA2 -0.327 3.633 3.960 0.001 0.000 0.218 107 G HA3 -0.327 3.633 3.960 0.001 0.000 0.218 107 G C 1.441 176.374 174.900 0.056 0.000 1.154 107 G CA 0.946 46.070 45.100 0.039 0.000 0.767 107 G HN 0.466 nan 8.290 nan 0.000 0.552 108 N N 0.154 118.890 118.700 0.061 0.000 2.216 108 N HA -0.060 4.681 4.740 0.001 0.000 0.183 108 N C 2.338 177.902 175.510 0.090 0.000 1.017 108 N CA 0.892 53.993 53.050 0.085 0.000 0.861 108 N CB -0.382 38.157 38.487 0.086 0.000 0.986 108 N HN 0.197 nan 8.380 nan 0.000 0.428 109 V N 1.396 121.370 119.914 0.098 0.000 2.427 109 V HA -0.155 3.965 4.120 0.001 0.000 0.248 109 V C 2.337 178.442 176.094 0.019 0.000 1.051 109 V CA 0.891 63.244 62.300 0.087 0.000 1.048 109 V CB -0.521 31.382 31.823 0.132 0.000 0.666 109 V HN 0.191 nan 8.190 nan 0.000 0.456 110 L N 0.216 121.434 121.223 -0.008 0.000 2.012 110 L HA -0.136 4.204 4.340 0.001 0.000 0.210 110 L C 2.388 179.219 176.870 -0.065 0.000 1.073 110 L CA 1.962 56.764 54.840 -0.064 0.000 0.748 110 L CB -0.628 41.351 42.059 -0.133 0.000 0.891 110 L HN 0.131 nan 8.230 nan 0.000 0.431 111 V N -1.063 118.852 119.914 0.002 0.000 2.332 111 V HA -0.372 3.749 4.120 0.001 0.000 0.248 111 V C 2.670 178.708 176.094 -0.094 0.000 1.055 111 V CA 1.919 64.227 62.300 0.013 0.000 1.038 111 V CB -0.904 31.031 31.823 0.187 0.000 0.651 111 V HN 0.663 nan 8.190 nan 0.000 0.450 112 C N -0.771 118.514 119.300 -0.024 0.000 2.429 112 C HA -0.117 4.343 4.460 0.001 0.000 0.277 112 C C 2.760 177.707 174.990 -0.071 0.000 1.262 112 C CA 0.903 59.904 59.018 -0.028 0.000 1.733 112 C CB -0.863 26.878 27.740 0.002 0.000 2.010 112 C HN 0.447 nan 8.230 nan 0.000 0.483 113 V N 0.906 120.773 119.914 -0.079 0.000 2.295 113 V HA -0.220 3.901 4.120 0.001 0.000 0.246 113 V C 2.334 178.356 176.094 -0.120 0.000 1.049 113 V CA 1.879 64.144 62.300 -0.057 0.000 1.024 113 V CB -0.580 31.194 31.823 -0.082 0.000 0.648 113 V HN 0.556 nan 8.190 nan 0.000 0.447 114 L N -0.068 120.983 121.223 -0.288 0.000 2.046 114 L HA -0.159 4.181 4.340 0.001 0.000 0.208 114 L C 2.733 179.301 176.870 -0.502 0.000 1.077 114 L CA 1.535 56.145 54.840 -0.383 0.000 0.747 114 L CB -0.841 40.834 42.059 -0.641 0.000 0.896 114 L HN 0.368 nan 8.230 nan 0.000 0.432 115 A N -0.942 121.449 122.820 -0.716 0.000 1.877 115 A HA -0.283 4.037 4.320 0.001 0.000 0.216 115 A C 2.273 179.839 177.584 -0.031 0.000 1.186 115 A CA 1.731 53.548 52.037 -0.366 0.000 0.620 115 A CB -0.989 17.956 19.000 -0.091 0.000 0.822 115 A HN 0.513 nan 8.150 nan 0.000 0.443 116 H N -1.904 117.103 119.070 -0.104 0.000 2.353 116 H HA -0.193 4.363 4.556 0.001 0.000 0.300 116 H C 2.149 177.415 175.328 -0.104 0.000 1.090 116 H CA 2.089 58.099 56.048 -0.064 0.000 1.327 116 H CB 0.004 29.741 29.762 -0.041 0.000 1.383 116 H HN 0.645 nan 8.280 nan 0.000 0.508 117 H N -0.946 117.931 119.070 -0.322 0.000 2.357 117 H HA -0.067 4.489 4.556 0.001 0.000 0.301 117 H C 1.518 176.435 175.328 -0.686 0.000 1.082 117 H CA 1.877 57.575 56.048 -0.583 0.000 1.342 117 H CB -0.064 29.230 29.762 -0.780 0.000 1.389 117 H HN 0.286 nan 8.280 nan 0.000 0.511 118 F N -0.750 119.185 119.950 -0.026 0.000 2.746 118 F HA 0.215 4.742 4.527 0.001 0.000 0.297 118 F C 1.960 177.778 175.800 0.030 0.000 1.113 118 F CA 0.551 58.557 58.000 0.011 0.000 1.367 118 F CB -0.067 38.975 39.000 0.070 0.000 1.111 118 F HN 0.319 nan 8.300 nan 0.000 0.590 119 G N 1.910 110.791 108.800 0.136 0.000 2.622 119 G HA2 -0.477 3.483 3.960 0.001 0.000 0.307 119 G HA3 -0.477 3.483 3.960 0.001 0.000 0.307 119 G C 1.385 176.397 174.900 0.187 0.000 1.226 119 G CA 0.838 46.005 45.100 0.112 0.000 0.997 119 G HN 0.457 nan 8.290 nan 0.000 0.551 120 K N 1.100 121.579 120.400 0.133 0.000 2.281 120 K HA -0.026 4.294 4.320 0.001 0.000 0.203 120 K C 1.953 178.636 176.600 0.139 0.000 1.046 120 K CA 2.209 58.569 56.287 0.120 0.000 0.938 120 K CB -0.259 32.287 32.500 0.077 0.000 0.737 120 K HN 0.700 nan 8.250 nan 0.000 0.458 121 E N 0.250 120.560 120.200 0.183 0.000 2.347 121 E HA -0.099 4.251 4.350 0.001 0.000 0.196 121 E C -0.023 176.685 176.600 0.179 0.000 1.008 121 E CA 0.205 56.702 56.400 0.162 0.000 0.852 121 E CB -0.098 29.711 29.700 0.181 0.000 0.783 121 E HN 0.245 nan 8.360 nan 0.000 0.505 122 F N 3.392 123.391 119.950 0.083 0.000 2.573 122 F HA 0.073 4.601 4.527 0.001 0.000 0.349 122 F C 0.533 176.367 175.800 0.056 0.000 1.213 122 F CA -0.668 57.368 58.000 0.060 0.000 1.300 122 F CB -0.337 38.724 39.000 0.102 0.000 1.661 122 F HN -0.199 nan 8.300 nan 0.000 0.616 123 T N 1.655 116.128 114.554 -0.134 0.000 2.788 123 T HA 0.232 4.582 4.350 0.001 0.000 0.287 123 T C -1.599 172.984 174.700 -0.195 0.000 1.007 123 T CA -1.494 60.544 62.100 -0.104 0.000 1.005 123 T CB 1.115 69.947 68.868 -0.060 0.000 1.012 123 T HN 0.162 nan 8.240 nan 0.000 0.530 124 P HA -0.044 nan 4.420 nan 0.000 0.215 124 P C -1.455 175.780 177.300 -0.109 0.000 1.157 124 P CA 1.395 64.445 63.100 -0.084 0.000 0.874 124 P CB -1.221 30.461 31.700 -0.030 0.000 0.790 125 P HA -0.077 nan 4.420 nan 0.000 0.217 125 P C 1.623 178.854 177.300 -0.115 0.000 1.151 125 P CA 0.972 64.022 63.100 -0.083 0.000 0.828 125 P CB -0.479 31.186 31.700 -0.059 0.000 0.788 126 V N 0.329 120.132 119.914 -0.184 0.000 2.358 126 V HA -0.263 3.858 4.120 0.001 0.000 0.246 126 V C 2.825 178.737 176.094 -0.303 0.000 1.047 126 V CA 1.972 64.146 62.300 -0.209 0.000 1.035 126 V CB -1.331 30.336 31.823 -0.260 0.000 0.658 126 V HN 0.182 nan 8.190 nan 0.000 0.452 127 Q N 0.351 119.790 119.800 -0.603 0.000 2.030 127 Q HA -0.260 4.081 4.340 0.001 0.000 0.204 127 Q C 2.263 178.243 176.000 -0.033 0.000 0.986 127 Q CA 2.361 57.918 55.803 -0.411 0.000 0.843 127 Q CB -0.364 28.214 28.738 -0.266 0.000 0.904 127 Q HN 0.592 nan 8.270 nan 0.000 0.420 128 A N 0.914 123.704 122.820 -0.049 0.000 1.917 128 A HA -0.198 4.123 4.320 0.001 0.000 0.219 128 A C 2.327 179.915 177.584 0.007 0.000 1.182 128 A CA 2.052 54.087 52.037 -0.003 0.000 0.633 128 A CB -1.141 17.847 19.000 -0.021 0.000 0.819 128 A HN 0.625 nan 8.150 nan 0.000 0.448 129 A N -1.723 121.088 122.820 -0.016 0.000 1.902 129 A HA -0.094 4.227 4.320 0.001 0.000 0.217 129 A C 2.105 179.646 177.584 -0.072 0.000 1.181 129 A CA 1.596 53.595 52.037 -0.065 0.000 0.623 129 A CB -0.795 18.143 19.000 -0.102 0.000 0.818 129 A HN 0.588 nan 8.150 nan 0.000 0.443 130 Y N 0.184 120.504 120.300 0.032 0.000 2.293 130 Y HA -0.193 4.357 4.550 0.001 0.000 0.291 130 Y C 2.850 178.820 175.900 0.117 0.000 1.137 130 Y CA 1.666 59.841 58.100 0.126 0.000 1.202 130 Y CB -0.040 38.586 38.460 0.276 0.000 0.990 130 Y HN 0.321 nan 8.280 nan 0.000 0.537 131 Q N 0.551 120.482 119.800 0.218 0.000 2.096 131 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 131 Q C 2.050 178.100 176.000 0.083 0.000 0.982 131 Q CA 1.500 57.390 55.803 0.145 0.000 0.850 131 Q CB -0.327 28.474 28.738 0.106 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.422 132 K N 0.027 120.449 120.400 0.036 0.000 2.026 132 K HA -0.093 4.227 4.320 0.001 0.000 0.208 132 K C 2.254 178.844 176.600 -0.015 0.000 1.048 132 K CA 1.309 57.595 56.287 -0.002 0.000 0.929 132 K CB -0.155 32.325 32.500 -0.034 0.000 0.713 132 K HN -0.003 nan 8.250 nan 0.000 0.439 133 V N 1.632 121.524 119.914 -0.038 0.000 2.295 133 V HA -0.239 3.882 4.120 0.001 0.000 0.246 133 V C 2.455 178.568 176.094 0.032 0.000 1.049 133 V CA 2.017 64.278 62.300 -0.063 0.000 1.024 133 V CB -0.655 31.064 31.823 -0.173 0.000 0.648 133 V HN 0.268 nan 8.190 nan 0.000 0.447 134 V N -0.644 119.353 119.914 0.137 0.000 2.515 134 V HA -0.121 3.999 4.120 0.001 0.000 0.250 134 V C 2.428 178.566 176.094 0.073 0.000 1.058 134 V CA 1.929 64.331 62.300 0.170 0.000 1.064 134 V CB -1.258 30.680 31.823 0.192 0.000 0.675 134 V HN 0.386 nan 8.190 nan 0.000 0.461 135 A N 1.295 124.144 122.820 0.048 0.000 1.930 135 A HA 0.129 4.449 4.320 0.001 0.000 0.217 135 A C 2.399 179.977 177.584 -0.009 0.000 1.175 135 A CA 1.728 53.778 52.037 0.021 0.000 0.627 135 A CB -1.471 17.542 19.000 0.022 0.000 0.815 135 A HN 0.697 nan 8.150 nan 0.000 0.443 136 G N -0.318 108.468 108.800 -0.024 0.000 2.446 136 G HA2 -0.165 3.796 3.960 0.001 0.000 0.217 136 G HA3 -0.165 3.796 3.960 0.001 0.000 0.217 136 G C 1.523 176.366 174.900 -0.095 0.000 1.168 136 G CA 1.374 46.444 45.100 -0.050 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.551 137 V N 1.548 121.379 119.914 -0.138 0.000 2.343 137 V HA -0.116 4.004 4.120 0.001 0.000 0.247 137 V C 3.334 179.233 176.094 -0.325 0.000 1.051 137 V CA 2.017 64.126 62.300 -0.318 0.000 1.036 137 V CB -0.872 30.770 31.823 -0.301 0.000 0.654 137 V HN 0.491 nan 8.190 nan 0.000 0.451 138 A N 0.078 122.808 122.820 -0.150 0.000 1.902 138 A HA -0.252 4.069 4.320 0.001 0.000 0.217 138 A C 2.123 179.683 177.584 -0.039 0.000 1.181 138 A CA 2.110 54.109 52.037 -0.063 0.000 0.623 138 A CB -0.740 18.291 19.000 0.052 0.000 0.818 138 A HN 0.645 nan 8.150 nan 0.000 0.443 139 N N 0.081 118.759 118.700 -0.038 0.000 2.084 139 N HA -0.150 4.591 4.740 0.001 0.000 0.190 139 N C 2.051 177.565 175.510 0.007 0.000 1.030 139 N CA 1.314 54.363 53.050 -0.002 0.000 0.849 139 N CB -0.267 38.217 38.487 -0.005 0.000 1.012 139 N HN 0.484 nan 8.380 nan 0.000 0.423 140 A N 1.513 124.297 122.820 -0.060 0.000 1.940 140 A HA -0.084 4.236 4.320 0.001 0.000 0.219 140 A C 2.225 179.813 177.584 0.006 0.000 1.176 140 A CA 1.037 53.061 52.037 -0.022 0.000 0.631 140 A CB -0.645 18.356 19.000 0.001 0.000 0.814 140 A HN 0.195 nan 8.150 nan 0.000 0.446 141 L N -1.308 119.793 121.223 -0.203 0.000 2.313 141 L HA -0.051 4.290 4.340 0.001 0.000 0.214 141 L C 2.695 179.627 176.870 0.104 0.000 1.119 141 L CA 0.744 55.421 54.840 -0.271 0.000 0.809 141 L CB -0.186 41.257 42.059 -1.026 0.000 0.933 141 L HN 0.432 nan 8.230 nan 0.000 0.449 142 A N -1.878 121.028 122.820 0.142 0.000 2.195 142 A HA -0.122 4.199 4.320 0.001 0.000 0.210 142 A C 2.084 179.827 177.584 0.265 0.000 1.165 142 A CA 0.137 52.248 52.037 0.124 0.000 0.806 142 A CB -0.691 18.299 19.000 -0.016 0.000 0.847 142 A HN 0.441 nan 8.150 nan 0.000 0.482 143 H N 0.684 119.852 119.070 0.164 0.000 2.353 143 H HA -0.092 4.464 4.556 0.001 0.000 0.298 143 H C 0.621 176.067 175.328 0.196 0.000 1.103 143 H CA 1.638 57.774 56.048 0.145 0.000 1.293 143 H CB 0.201 30.022 29.762 0.099 0.000 1.372 143 H HN 0.217 nan 8.280 nan 0.000 0.501 144 K N 0.617 121.079 120.400 0.102 0.000 2.417 144 K HA 0.015 4.335 4.320 0.001 0.000 0.196 144 K C -0.421 176.295 176.600 0.193 0.000 1.023 144 K CA -0.225 56.077 56.287 0.025 0.000 1.122 144 K CB -0.210 32.325 32.500 0.059 0.000 0.850 144 K HN 0.227 nan 8.250 nan 0.000 0.521 145 Y N 1.869 122.222 120.300 0.089 0.000 2.480 145 Y HA 0.001 4.552 4.550 0.001 0.000 0.338 145 Y C 1.172 177.144 175.900 0.121 0.000 1.220 145 Y CA 0.208 58.362 58.100 0.090 0.000 1.430 145 Y CB 0.378 38.872 38.460 0.057 0.000 1.311 145 Y HN 0.304 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.136 119.070 0.111 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496