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 1c7b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL 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 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 5.925 124.970 119.070 -0.042 0.000 2.519 2 H HA 0.704 5.261 4.556 0.001 0.000 0.316 2 H C -2.002 173.299 175.328 -0.045 0.000 1.065 2 H CA -0.311 55.713 56.048 -0.040 0.000 1.264 2 H CB 0.848 30.591 29.762 -0.031 0.000 1.413 2 H HN 0.803 nan 8.280 nan 0.000 0.465 3 L N 4.048 124.948 121.223 -0.540 0.000 2.401 3 L HA 0.212 4.552 4.340 0.001 0.000 0.266 3 L C 0.586 177.156 176.870 -0.500 0.000 0.991 3 L CA -1.041 53.495 54.840 -0.506 0.000 0.818 3 L CB 2.413 44.315 42.059 -0.263 0.000 1.321 3 L HN 0.689 nan 8.230 nan 0.000 0.413 4 T N -1.718 112.612 114.554 -0.374 0.000 2.856 4 T HA 0.173 4.524 4.350 0.001 0.000 0.306 4 T C -1.930 172.695 174.700 -0.125 0.000 1.062 4 T CA -1.250 60.739 62.100 -0.186 0.000 1.083 4 T CB 0.901 69.710 68.868 -0.100 0.000 0.984 4 T HN 0.348 nan 8.240 nan 0.000 0.542 5 P HA -0.188 nan 4.420 nan 0.000 0.217 5 P C 1.654 178.918 177.300 -0.059 0.000 1.151 5 P CA 1.243 64.308 63.100 -0.058 0.000 0.849 5 P CB 0.042 31.722 31.700 -0.033 0.000 0.787 6 E N 0.244 120.412 120.200 -0.055 0.000 2.072 6 E HA -0.189 4.162 4.350 0.001 0.000 0.191 6 E C 1.857 178.420 176.600 -0.061 0.000 0.985 6 E CA 1.272 57.643 56.400 -0.048 0.000 0.801 6 E CB -1.121 28.557 29.700 -0.038 0.000 0.750 6 E HN 0.401 nan 8.360 nan 0.000 0.452 7 E N 1.077 121.226 120.200 -0.085 0.000 2.110 7 E HA -0.110 4.240 4.350 0.001 0.000 0.193 7 E C 2.157 178.686 176.600 -0.118 0.000 0.988 7 E CA 0.845 57.183 56.400 -0.102 0.000 0.804 7 E CB -0.020 29.601 29.700 -0.131 0.000 0.745 7 E HN 0.180 nan 8.360 nan 0.000 0.458 8 K N 0.306 120.634 120.400 -0.121 0.000 2.057 8 K HA -0.099 4.221 4.320 0.001 0.000 0.206 8 K C 2.410 178.955 176.600 -0.092 0.000 1.050 8 K CA 0.982 57.194 56.287 -0.125 0.000 0.935 8 K CB -0.093 32.338 32.500 -0.115 0.000 0.715 8 K HN -0.069 nan 8.250 nan 0.000 0.439 9 S N 0.105 115.766 115.700 -0.064 0.000 2.368 9 S HA -0.128 4.343 4.470 0.001 0.000 0.225 9 S C 1.899 176.489 174.600 -0.018 0.000 1.030 9 S CA 1.246 59.424 58.200 -0.036 0.000 0.999 9 S CB -0.156 63.026 63.200 -0.029 0.000 0.844 9 S HN 0.431 nan 8.310 nan 0.000 0.459 10 A N 0.612 123.419 122.820 -0.023 0.000 1.933 10 A HA -0.020 4.301 4.320 0.001 0.000 0.218 10 A C 2.280 179.899 177.584 0.058 0.000 1.175 10 A CA 1.684 53.727 52.037 0.010 0.000 0.628 10 A CB -0.887 18.111 19.000 -0.002 0.000 0.814 10 A HN 0.426 nan 8.150 nan 0.000 0.444 11 V N 0.556 120.449 119.914 -0.036 0.000 2.261 11 V HA -0.244 3.877 4.120 0.001 0.000 0.246 11 V C 3.048 179.193 176.094 0.085 0.000 1.047 11 V CA 2.523 64.756 62.300 -0.111 0.000 1.015 11 V CB -1.406 30.178 31.823 -0.399 0.000 0.642 11 V HN 0.838 nan 8.190 nan 0.000 0.446 12 T N -1.065 113.506 114.554 0.028 0.000 2.821 12 T HA -0.092 4.258 4.350 0.001 0.000 0.267 12 T C 1.919 176.704 174.700 0.142 0.000 1.046 12 T CA 1.410 63.562 62.100 0.088 0.000 1.139 12 T CB -0.450 68.427 68.868 0.016 0.000 0.871 12 T HN 0.446 nan 8.240 nan 0.000 0.454 13 A N 1.385 124.260 122.820 0.091 0.000 1.898 13 A HA 0.164 4.484 4.320 0.001 0.000 0.216 13 A C 2.314 179.936 177.584 0.063 0.000 1.181 13 A CA 1.397 53.474 52.037 0.066 0.000 0.620 13 A CB -0.932 18.086 19.000 0.030 0.000 0.819 13 A HN 0.442 nan 8.150 nan 0.000 0.442 14 L N -1.319 119.951 121.223 0.078 0.000 2.093 14 L HA -0.097 4.244 4.340 0.001 0.000 0.208 14 L C 2.252 179.169 176.870 0.077 0.000 1.085 14 L CA 1.535 56.338 54.840 -0.062 0.000 0.755 14 L CB -0.488 41.524 42.059 -0.077 0.000 0.904 14 L HN 0.699 nan 8.230 nan 0.000 0.435 15 W N 0.125 121.495 121.300 0.116 0.000 2.425 15 W HA -0.109 4.551 4.660 0.001 0.000 0.277 15 W C 1.874 178.466 176.519 0.121 0.000 1.231 15 W CA 1.130 58.577 57.345 0.170 0.000 1.248 15 W CB -0.265 29.314 29.460 0.197 0.000 1.117 15 W HN 0.368 nan 8.180 nan 0.000 0.568 16 G N 0.640 109.545 108.800 0.175 0.000 2.498 16 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 16 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 16 G C 1.482 176.394 174.900 0.020 0.000 1.119 16 G CA 0.535 45.686 45.100 0.085 0.000 0.766 16 G HN 0.229 nan 8.290 nan 0.000 0.552 17 K N -0.156 120.260 120.400 0.027 0.000 2.374 17 K HA 0.202 4.523 4.320 0.001 0.000 0.196 17 K C 0.073 176.719 176.600 0.077 0.000 1.023 17 K CA -0.201 56.143 56.287 0.095 0.000 1.103 17 K CB 1.050 33.677 32.500 0.212 0.000 0.848 17 K HN 0.136 nan 8.250 nan 0.000 0.528 18 V N 2.930 122.769 119.914 -0.126 0.000 2.583 18 V HA 0.025 4.145 4.120 0.001 0.000 0.287 18 V C 0.354 176.269 176.094 -0.299 0.000 1.051 18 V CA -0.794 61.316 62.300 -0.316 0.000 1.010 18 V CB 1.121 32.423 31.823 -0.868 0.000 0.988 18 V HN 0.240 nan 8.190 nan 0.000 0.478 19 N N 4.365 122.924 118.700 -0.235 0.000 2.415 19 N HA 0.076 4.817 4.740 0.001 0.000 0.250 19 N C 0.829 176.223 175.510 -0.193 0.000 1.127 19 N CA 0.033 52.983 53.050 -0.166 0.000 0.945 19 N CB 1.611 40.036 38.487 -0.103 0.000 1.196 19 N HN 0.429 nan 8.380 nan 0.000 0.499 20 V N 3.244 123.068 119.914 -0.151 0.000 2.407 20 V HA -0.205 3.915 4.120 0.001 0.000 0.248 20 V C 1.508 177.584 176.094 -0.030 0.000 1.055 20 V CA 1.563 63.818 62.300 -0.075 0.000 1.049 20 V CB -0.286 31.578 31.823 0.069 0.000 0.662 20 V HN 0.570 nan 8.190 nan 0.000 0.455 21 D N -0.604 119.779 120.400 -0.027 0.000 2.149 21 D HA -0.136 4.505 4.640 0.001 0.000 0.201 21 D C 2.227 178.506 176.300 -0.034 0.000 0.972 21 D CA 1.155 55.146 54.000 -0.015 0.000 0.835 21 D CB -0.110 40.686 40.800 -0.007 0.000 0.966 21 D HN 0.545 nan 8.370 nan 0.000 0.476 22 E N 0.585 120.752 120.200 -0.056 0.000 2.047 22 E HA -0.121 4.229 4.350 0.001 0.000 0.191 22 E C 2.020 178.571 176.600 -0.083 0.000 0.987 22 E CA 0.784 57.153 56.400 -0.052 0.000 0.799 22 E CB 0.172 29.849 29.700 -0.038 0.000 0.752 22 E HN 0.016 nan 8.360 nan 0.000 0.449 23 V N 0.852 120.664 119.914 -0.170 0.000 2.427 23 V HA -0.161 3.959 4.120 0.001 0.000 0.248 23 V C 2.462 178.490 176.094 -0.110 0.000 1.051 23 V CA 1.761 63.922 62.300 -0.232 0.000 1.048 23 V CB -0.853 30.747 31.823 -0.371 0.000 0.666 23 V HN 0.465 nan 8.190 nan 0.000 0.456 24 G N 0.324 109.089 108.800 -0.058 0.000 2.459 24 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 24 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 24 G C 1.662 176.548 174.900 -0.024 0.000 1.183 24 G CA 0.963 46.051 45.100 -0.019 0.000 0.776 24 G HN 0.568 nan 8.290 nan 0.000 0.552 25 G N 0.580 109.367 108.800 -0.021 0.000 2.440 25 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 25 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 25 G C 1.598 176.487 174.900 -0.018 0.000 1.154 25 G CA 1.399 46.490 45.100 -0.015 0.000 0.767 25 G HN 0.565 nan 8.290 nan 0.000 0.552 26 E N 0.528 120.714 120.200 -0.023 0.000 2.072 26 E HA 0.110 4.460 4.350 0.001 0.000 0.190 26 E C 2.656 179.241 176.600 -0.025 0.000 0.982 26 E CA 1.296 57.688 56.400 -0.013 0.000 0.803 26 E CB -0.369 29.338 29.700 0.012 0.000 0.755 26 E HN 0.291 nan 8.360 nan 0.000 0.453 27 A N 0.530 123.327 122.820 -0.038 0.000 1.898 27 A HA -0.081 4.240 4.320 0.001 0.000 0.216 27 A C 2.147 179.716 177.584 -0.025 0.000 1.181 27 A CA 1.229 53.243 52.037 -0.038 0.000 0.620 27 A CB -0.661 18.305 19.000 -0.057 0.000 0.819 27 A HN 0.389 nan 8.150 nan 0.000 0.442 28 L N 0.050 121.259 121.223 -0.023 0.000 2.093 28 L HA 0.035 4.376 4.340 0.001 0.000 0.208 28 L C 2.404 179.250 176.870 -0.039 0.000 1.085 28 L CA 2.022 56.849 54.840 -0.021 0.000 0.755 28 L CB -0.929 41.122 42.059 -0.014 0.000 0.904 28 L HN 0.313 nan 8.230 nan 0.000 0.435 29 G N -0.901 107.878 108.800 -0.034 0.000 2.418 29 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 29 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 29 G C 1.779 176.651 174.900 -0.047 0.000 1.158 29 G CA 0.698 45.775 45.100 -0.038 0.000 0.771 29 G HN 0.354 nan 8.290 nan 0.000 0.545 30 R N -0.640 119.833 120.500 -0.046 0.000 2.115 30 R HA 0.062 4.403 4.340 0.001 0.000 0.230 30 R C 2.467 178.728 176.300 -0.065 0.000 1.111 30 R CA 0.796 56.856 56.100 -0.066 0.000 0.976 30 R CB -0.436 29.826 30.300 -0.064 0.000 0.870 30 R HN 0.368 nan 8.270 nan 0.000 0.445 31 L N 1.208 122.422 121.223 -0.016 0.000 2.013 31 L HA -0.188 4.153 4.340 0.001 0.000 0.212 31 L C 1.867 178.725 176.870 -0.020 0.000 1.073 31 L CA 1.786 56.648 54.840 0.037 0.000 0.753 31 L CB -0.310 41.780 42.059 0.051 0.000 0.890 31 L HN 0.140 nan 8.230 nan 0.000 0.432 32 L N -1.866 119.331 121.223 -0.042 0.000 2.217 32 L HA -0.126 4.214 4.340 0.001 0.000 0.211 32 L C 2.257 179.077 176.870 -0.084 0.000 1.107 32 L CA 0.465 55.276 54.840 -0.049 0.000 0.783 32 L CB -0.473 41.561 42.059 -0.041 0.000 0.919 32 L HN 0.159 nan 8.230 nan 0.000 0.442 33 V N -1.092 118.760 119.914 -0.103 0.000 2.379 33 V HA -0.133 3.987 4.120 0.001 0.000 0.243 33 V C 2.251 178.225 176.094 -0.201 0.000 1.035 33 V CA 1.029 63.257 62.300 -0.120 0.000 1.035 33 V CB 0.315 32.075 31.823 -0.105 0.000 0.673 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.525 118.205 119.914 -0.307 0.000 2.488 34 V HA -0.056 4.065 4.120 0.001 0.000 0.246 34 V C 0.689 176.284 176.094 -0.833 0.000 1.046 34 V CA 1.167 63.128 62.300 -0.564 0.000 1.053 34 V CB -0.471 30.927 31.823 -0.708 0.000 0.679 34 V HN 0.601 nan 8.190 nan 0.000 0.458 35 Y N 0.080 120.137 120.300 -0.405 0.000 2.747 35 Y HA 0.406 4.957 4.550 0.001 0.000 0.362 35 Y C -1.925 173.426 175.900 -0.915 0.000 1.026 35 Y CA -2.879 54.647 58.100 -0.956 0.000 1.135 35 Y CB 0.454 38.279 38.460 -1.059 0.000 1.175 35 Y HN 0.174 nan 8.280 nan 0.000 0.643 36 P HA -0.137 nan 4.420 nan 0.000 0.226 36 P C 1.098 178.401 177.300 0.004 0.000 1.153 36 P CA 1.115 64.150 63.100 -0.109 0.000 0.777 36 P CB -0.115 31.595 31.700 0.017 0.000 0.794 37 W N 0.681 122.030 121.300 0.081 0.000 2.421 37 W HA -0.094 4.567 4.660 0.001 0.000 0.270 37 W C 1.489 178.028 176.519 0.034 0.000 1.233 37 W CA 1.417 58.782 57.345 0.032 0.000 1.226 37 W CB -2.525 26.947 29.460 0.020 0.000 1.121 37 W HN -0.057 nan 8.180 nan 0.000 0.579 38 T N -1.523 112.971 114.554 -0.101 0.000 3.098 38 T HA -0.139 4.212 4.350 0.001 0.000 0.266 38 T C 1.449 176.299 174.700 0.249 0.000 1.145 38 T CA 1.306 63.471 62.100 0.108 0.000 1.092 38 T CB -0.489 68.424 68.868 0.076 0.000 0.908 38 T HN 0.473 nan 8.240 nan 0.000 0.526 39 Q N 0.967 120.854 119.800 0.143 0.000 2.436 39 Q HA -0.028 4.313 4.340 0.001 0.000 0.209 39 Q C 2.507 178.529 176.000 0.038 0.000 0.965 39 Q CA 0.723 56.639 55.803 0.188 0.000 0.910 39 Q CB -0.266 28.530 28.738 0.097 0.000 0.980 39 Q HN 0.751 nan 8.270 nan 0.000 0.491 40 R N 0.034 120.443 120.500 -0.151 0.000 2.200 40 R HA -0.143 4.198 4.340 0.001 0.000 0.234 40 R C 0.891 176.870 176.300 -0.534 0.000 1.127 40 R CA 1.377 57.261 56.100 -0.361 0.000 0.989 40 R CB -0.322 29.681 30.300 -0.494 0.000 0.869 40 R HN 0.181 nan 8.270 nan 0.000 0.459 41 F N -0.481 119.230 119.950 -0.399 0.000 2.743 41 F HA 0.221 4.749 4.527 0.001 0.000 0.297 41 F C 0.590 175.826 175.800 -0.939 0.000 1.131 41 F CA 0.135 57.684 58.000 -0.751 0.000 1.426 41 F CB 0.305 38.593 39.000 -1.186 0.000 1.116 41 F HN -0.100 nan 8.300 nan 0.000 0.583 42 F N -0.504 119.319 119.950 -0.211 0.000 2.764 42 F HA 0.246 4.774 4.527 0.001 0.000 0.310 42 F C 1.484 177.120 175.800 -0.274 0.000 1.124 42 F CA -0.638 57.028 58.000 -0.556 0.000 1.252 42 F CB -0.294 38.264 39.000 -0.737 0.000 1.010 42 F HN -0.167 nan 8.300 nan 0.000 0.518 43 E N 0.017 120.204 120.200 -0.022 0.000 2.265 43 E HA -0.166 4.185 4.350 0.001 0.000 0.196 43 E C 2.136 178.801 176.600 0.109 0.000 0.996 43 E CA 1.401 57.826 56.400 0.042 0.000 0.832 43 E CB -0.350 29.353 29.700 0.004 0.000 0.756 43 E HN 0.410 nan 8.360 nan 0.000 0.491 44 S N -0.208 115.580 115.700 0.147 0.000 2.607 44 S HA -0.008 4.463 4.470 0.001 0.000 0.224 44 S C 1.424 176.263 174.600 0.399 0.000 0.969 44 S CA -0.037 58.302 58.200 0.230 0.000 0.927 44 S CB -0.277 63.056 63.200 0.221 0.000 0.772 44 S HN 0.003 nan 8.310 nan 0.000 0.533 45 F N 2.529 122.541 119.950 0.104 0.000 2.710 45 F HA 0.406 4.934 4.527 0.001 0.000 0.298 45 F C 1.960 177.792 175.800 0.054 0.000 1.137 45 F CA -0.338 57.713 58.000 0.085 0.000 1.444 45 F CB -0.564 38.496 39.000 0.100 0.000 1.111 45 F HN 0.506 nan 8.300 nan 0.000 0.580 46 G N -0.077 108.862 108.800 0.231 0.000 2.516 46 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 46 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 46 G C -0.809 174.157 174.900 0.110 0.000 1.165 46 G CA -0.321 44.858 45.100 0.131 0.000 1.013 46 G HN 0.124 nan 8.290 nan 0.000 0.590 47 D N 1.591 122.038 120.400 0.079 0.000 2.346 47 D HA 0.464 5.105 4.640 0.001 0.000 0.260 47 D C 1.168 177.505 176.300 0.062 0.000 1.252 47 D CA 0.093 54.128 54.000 0.058 0.000 0.895 47 D CB 0.076 40.900 40.800 0.039 0.000 1.097 47 D HN 0.447 nan 8.370 nan 0.000 0.489 48 L N 3.082 124.340 121.223 0.058 0.000 3.202 48 L HA 0.089 4.430 4.340 0.001 0.000 0.278 48 L C 1.840 178.729 176.870 0.031 0.000 1.268 48 L CA -0.204 54.666 54.840 0.049 0.000 1.034 48 L CB 0.177 42.274 42.059 0.064 0.000 1.407 48 L HN 0.319 nan 8.230 nan 0.000 0.581 49 S N -1.127 114.589 115.700 0.026 0.000 2.406 49 S HA -0.037 4.434 4.470 0.001 0.000 0.228 49 S C 1.057 175.663 174.600 0.010 0.000 1.020 49 S CA 0.904 59.115 58.200 0.019 0.000 0.965 49 S CB -0.311 62.899 63.200 0.017 0.000 0.798 49 S HN 0.497 nan 8.310 nan 0.000 0.488 50 T N -3.025 111.533 114.554 0.006 0.000 2.901 50 T HA 0.601 4.952 4.350 0.001 0.000 0.293 50 T C -2.727 171.968 174.700 -0.008 0.000 1.084 50 T CA -1.867 60.232 62.100 -0.002 0.000 1.008 50 T CB 1.509 70.375 68.868 -0.003 0.000 1.170 50 T HN -0.212 nan 8.240 nan 0.000 0.509 51 P HA -0.078 nan 4.420 nan 0.000 0.216 51 P C 1.024 178.312 177.300 -0.020 0.000 1.153 51 P CA 1.080 64.165 63.100 -0.026 0.000 0.858 51 P CB 0.019 31.698 31.700 -0.035 0.000 0.789 52 D N -0.916 119.474 120.400 -0.016 0.000 2.117 52 D HA -0.112 4.529 4.640 0.001 0.000 0.197 52 D C 1.980 178.276 176.300 -0.007 0.000 0.987 52 D CA 1.563 55.556 54.000 -0.012 0.000 0.829 52 D CB -0.603 40.191 40.800 -0.011 0.000 0.961 52 D HN 0.069 nan 8.370 nan 0.000 0.460 53 A N 0.556 123.375 122.820 -0.001 0.000 1.930 53 A HA -0.097 4.224 4.320 0.001 0.000 0.217 53 A C 2.541 180.131 177.584 0.011 0.000 1.175 53 A CA 0.948 52.989 52.037 0.006 0.000 0.627 53 A CB -0.613 18.395 19.000 0.012 0.000 0.815 53 A HN 0.127 nan 8.150 nan 0.000 0.443 54 V N 0.112 120.031 119.914 0.007 0.000 2.261 54 V HA -0.293 3.828 4.120 0.001 0.000 0.246 54 V C 2.642 178.736 176.094 0.001 0.000 1.047 54 V CA 2.062 64.367 62.300 0.008 0.000 1.015 54 V CB -0.684 31.136 31.823 -0.006 0.000 0.642 54 V HN 0.507 nan 8.190 nan 0.000 0.446 55 M N 0.440 120.034 119.600 -0.009 0.000 2.296 55 M HA -0.020 4.461 4.480 0.001 0.000 0.265 55 M C 2.060 178.355 176.300 -0.008 0.000 1.064 55 M CA 1.802 57.094 55.300 -0.012 0.000 1.109 55 M CB -1.497 31.093 32.600 -0.017 0.000 1.396 55 M HN 0.461 nan 8.290 nan 0.000 0.430 56 G N -0.162 108.635 108.800 -0.006 0.000 3.088 56 G HA2 -0.066 3.895 3.960 0.001 0.000 0.217 56 G HA3 -0.066 3.895 3.960 0.001 0.000 0.217 56 G C 0.613 175.509 174.900 -0.006 0.000 1.159 56 G CA -0.276 44.820 45.100 -0.007 0.000 0.760 56 G HN 0.379 nan 8.290 nan 0.000 0.550 57 N N 1.582 120.282 118.700 0.001 0.000 2.452 57 N HA 0.078 4.819 4.740 0.001 0.000 0.266 57 N C -1.149 174.346 175.510 -0.025 0.000 1.209 57 N CA -1.373 51.677 53.050 0.001 0.000 0.929 57 N CB 2.108 40.615 38.487 0.033 0.000 1.063 57 N HN -0.023 nan 8.380 nan 0.000 0.472 58 P HA -0.104 nan 4.420 nan 0.000 0.220 58 P C 0.640 177.868 177.300 -0.120 0.000 1.148 58 P CA 1.288 64.349 63.100 -0.064 0.000 0.803 58 P CB 0.474 32.140 31.700 -0.057 0.000 0.782 59 K N -0.378 119.898 120.400 -0.206 0.000 2.103 59 K HA -0.011 4.310 4.320 0.001 0.000 0.204 59 K C 2.123 178.469 176.600 -0.422 0.000 1.052 59 K CA 0.800 56.792 56.287 -0.491 0.000 0.945 59 K CB -0.533 31.450 32.500 -0.862 0.000 0.722 59 K HN -0.024 nan 8.250 nan 0.000 0.443 60 V N 2.113 121.970 119.914 -0.095 0.000 2.295 60 V HA -0.273 3.848 4.120 0.001 0.000 0.246 60 V C 1.999 178.116 176.094 0.039 0.000 1.049 60 V CA 1.766 64.117 62.300 0.084 0.000 1.024 60 V CB -0.380 31.484 31.823 0.067 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.449 120.846 120.400 -0.006 0.000 2.063 61 K HA -0.160 4.160 4.320 0.001 0.000 0.208 61 K C 2.277 178.881 176.600 0.008 0.000 1.048 61 K CA 1.595 57.880 56.287 -0.003 0.000 0.928 61 K CB -0.473 32.018 32.500 -0.016 0.000 0.713 61 K HN 0.479 nan 8.250 nan 0.000 0.442 62 A N 0.802 123.615 122.820 -0.012 0.000 1.930 62 A HA -0.206 4.114 4.320 0.001 0.000 0.217 62 A C 1.949 179.581 177.584 0.080 0.000 1.175 62 A CA 1.704 53.745 52.037 0.008 0.000 0.627 62 A CB -0.630 18.349 19.000 -0.036 0.000 0.815 62 A HN 0.354 nan 8.150 nan 0.000 0.443 63 H N -0.437 118.646 119.070 0.021 0.000 2.395 63 H HA 0.060 4.616 4.556 0.001 0.000 0.299 63 H C 2.174 177.564 175.328 0.103 0.000 1.070 63 H CA 1.488 57.613 56.048 0.129 0.000 1.356 63 H CB -0.521 29.421 29.762 0.300 0.000 1.401 63 H HN 0.332 nan 8.280 nan 0.000 0.524 64 G N 0.675 109.503 108.800 0.047 0.000 2.440 64 G HA2 -0.366 3.595 3.960 0.001 0.000 0.218 64 G HA3 -0.366 3.595 3.960 0.001 0.000 0.218 64 G C 1.693 176.582 174.900 -0.019 0.000 1.154 64 G CA 1.023 46.114 45.100 -0.015 0.000 0.767 64 G HN 0.515 nan 8.290 nan 0.000 0.552 65 K N 0.767 121.170 120.400 0.004 0.000 2.097 65 K HA -0.045 4.276 4.320 0.001 0.000 0.205 65 K C 2.327 178.946 176.600 0.032 0.000 1.050 65 K CA 1.561 57.861 56.287 0.023 0.000 0.938 65 K CB -0.221 32.293 32.500 0.024 0.000 0.718 65 K HN 0.340 nan 8.250 nan 0.000 0.442 66 K N 0.538 120.939 120.400 0.002 0.000 2.062 66 K HA -0.066 4.255 4.320 0.001 0.000 0.205 66 K C 1.889 178.495 176.600 0.009 0.000 1.051 66 K CA 1.124 57.419 56.287 0.014 0.000 0.941 66 K CB 0.065 32.579 32.500 0.023 0.000 0.719 66 K HN 0.019 nan 8.250 nan 0.000 0.440 67 V N 1.400 121.261 119.914 -0.089 0.000 2.295 67 V HA -0.223 3.898 4.120 0.001 0.000 0.246 67 V C 2.254 178.406 176.094 0.097 0.000 1.049 67 V CA 1.479 63.762 62.300 -0.027 0.000 1.024 67 V CB -0.293 31.458 31.823 -0.121 0.000 0.648 67 V HN 0.318 nan 8.190 nan 0.000 0.447 68 L N 0.521 121.805 121.223 0.102 0.000 2.240 68 L HA 0.104 4.444 4.340 0.001 0.000 0.211 68 L C 2.327 179.391 176.870 0.323 0.000 1.106 68 L CA 1.711 56.687 54.840 0.226 0.000 0.793 68 L CB -0.849 41.322 42.059 0.186 0.000 0.927 68 L HN 0.315 nan 8.230 nan 0.000 0.446 69 G N -1.159 107.772 108.800 0.217 0.000 2.422 69 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 69 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 69 G C 1.619 176.644 174.900 0.209 0.000 1.146 69 G CA 0.694 45.920 45.100 0.209 0.000 0.769 69 G HN 0.506 nan 8.290 nan 0.000 0.547 70 A N 0.276 123.222 122.820 0.209 0.000 1.929 70 A HA 0.164 4.485 4.320 0.001 0.000 0.216 70 A C 2.114 179.885 177.584 0.311 0.000 1.176 70 A CA 1.313 53.484 52.037 0.223 0.000 0.628 70 A CB -0.500 18.647 19.000 0.245 0.000 0.816 70 A HN 0.361 nan 8.150 nan 0.000 0.444 71 F N 0.995 121.050 119.950 0.175 0.000 2.095 71 F HA -0.207 4.320 4.527 0.001 0.000 0.298 71 F C 2.737 178.548 175.800 0.017 0.000 1.104 71 F CA 1.988 60.060 58.000 0.120 0.000 1.232 71 F CB -0.439 38.581 39.000 0.034 0.000 0.987 71 F HN 0.245 nan 8.300 nan 0.000 0.475 72 S N -0.096 115.728 115.700 0.207 0.000 2.359 72 S HA -0.224 4.247 4.470 0.001 0.000 0.224 72 S C 1.808 176.379 174.600 -0.048 0.000 1.035 72 S CA 1.910 60.156 58.200 0.076 0.000 1.018 72 S CB -0.637 62.879 63.200 0.526 0.000 0.876 72 S HN 0.501 nan 8.310 nan 0.000 0.448 73 D N 0.550 120.974 120.400 0.038 0.000 2.219 73 D HA 0.027 4.667 4.640 0.001 0.000 0.205 73 D C 2.006 178.287 176.300 -0.032 0.000 0.970 73 D CA 1.058 55.066 54.000 0.012 0.000 0.851 73 D CB -0.919 39.903 40.800 0.037 0.000 0.943 73 D HN 0.552 nan 8.370 nan 0.000 0.488 74 G N 0.560 109.298 108.800 -0.104 0.000 2.471 74 G HA2 -0.161 3.799 3.960 0.001 0.000 0.219 74 G HA3 -0.161 3.799 3.960 0.001 0.000 0.219 74 G C 1.627 176.409 174.900 -0.196 0.000 1.125 74 G CA 0.032 45.046 45.100 -0.143 0.000 0.775 74 G HN 0.274 nan 8.290 nan 0.000 0.548 75 L N 0.467 121.471 121.223 -0.365 0.000 2.456 75 L HA 0.050 4.391 4.340 0.001 0.000 0.224 75 L C 2.930 179.617 176.870 -0.305 0.000 1.148 75 L CA 0.573 55.157 54.840 -0.426 0.000 0.825 75 L CB -0.079 41.614 42.059 -0.610 0.000 0.937 75 L HN 0.306 nan 8.230 nan 0.000 0.450 76 A N -1.510 121.130 122.820 -0.301 0.000 2.251 76 A HA -0.009 4.312 4.320 0.001 0.000 0.209 76 A C 0.473 177.632 177.584 -0.708 0.000 1.187 76 A CA 0.294 52.060 52.037 -0.452 0.000 0.823 76 A CB -0.490 18.219 19.000 -0.485 0.000 0.846 76 A HN 0.494 nan 8.150 nan 0.000 0.486 77 H N -1.056 117.915 119.070 -0.164 0.000 2.674 77 H HA 0.370 4.927 4.556 0.001 0.000 0.235 77 H C 0.769 176.017 175.328 -0.134 0.000 1.330 77 H CA -0.361 55.600 56.048 -0.145 0.000 1.052 77 H CB 0.088 29.749 29.762 -0.169 0.000 1.954 77 H HN 0.221 nan 8.280 nan 0.000 0.566 78 L N 0.139 121.309 121.223 -0.089 0.000 2.265 78 L HA -0.136 4.205 4.340 0.001 0.000 0.215 78 L C 1.012 177.850 176.870 -0.053 0.000 1.117 78 L CA 1.215 55.999 54.840 -0.094 0.000 0.782 78 L CB 0.107 42.081 42.059 -0.142 0.000 0.914 78 L HN 0.499 nan 8.230 nan 0.000 0.441 79 D N -0.856 119.523 120.400 -0.034 0.000 2.340 79 D HA -0.039 4.601 4.640 0.001 0.000 0.220 79 D C 0.436 176.731 176.300 -0.009 0.000 1.039 79 D CA 0.468 54.458 54.000 -0.017 0.000 0.866 79 D CB 0.087 40.879 40.800 -0.014 0.000 0.913 79 D HN 0.192 nan 8.370 nan 0.000 0.523 80 N N 0.520 119.219 118.700 -0.002 0.000 2.651 80 N HA 0.117 4.857 4.740 0.001 0.000 0.277 80 N C 0.746 176.240 175.510 -0.025 0.000 1.787 80 N CA -0.051 52.990 53.050 -0.016 0.000 0.818 80 N CB 0.146 38.621 38.487 -0.020 0.000 1.316 80 N HN -0.114 nan 8.380 nan 0.000 0.503 81 L N 0.109 121.333 121.223 0.002 0.000 2.056 81 L HA -0.001 4.339 4.340 0.001 0.000 0.207 81 L C 2.160 179.089 176.870 0.098 0.000 1.078 81 L CA 0.927 55.814 54.840 0.078 0.000 0.749 81 L CB -0.117 42.006 42.059 0.107 0.000 0.901 81 L HN 0.301 nan 8.230 nan 0.000 0.433 82 K N 0.091 120.498 120.400 0.011 0.000 2.032 82 K HA -0.145 4.175 4.320 0.001 0.000 0.209 82 K C 2.065 178.677 176.600 0.020 0.000 1.048 82 K CA 1.525 57.802 56.287 -0.017 0.000 0.927 82 K CB -0.417 31.977 32.500 -0.175 0.000 0.712 82 K HN 0.410 nan 8.250 nan 0.000 0.441 83 G N -0.060 108.724 108.800 -0.026 0.000 2.464 83 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 83 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 83 G C 1.408 176.244 174.900 -0.106 0.000 1.138 83 G CA 0.772 45.847 45.100 -0.041 0.000 0.793 83 G HN 0.206 nan 8.290 nan 0.000 0.539 84 T N 0.770 115.212 114.554 -0.187 0.000 2.788 84 T HA -0.039 4.311 4.350 0.001 0.000 0.268 84 T C 1.441 175.881 174.700 -0.433 0.000 1.044 84 T CA 0.752 62.609 62.100 -0.404 0.000 1.139 84 T CB -0.234 68.285 68.868 -0.582 0.000 0.867 84 T HN 0.234 nan 8.240 nan 0.000 0.454 85 F N 0.506 120.411 119.950 -0.075 0.000 2.641 85 F HA 0.543 5.071 4.527 0.001 0.000 0.302 85 F C 1.929 177.723 175.800 -0.009 0.000 1.098 85 F CA -0.868 57.099 58.000 -0.055 0.000 1.318 85 F CB -0.459 38.489 39.000 -0.086 0.000 1.035 85 F HN 0.069 nan 8.300 nan 0.000 0.551 86 A N -0.016 122.878 122.820 0.124 0.000 1.873 86 A HA -0.210 4.111 4.320 0.001 0.000 0.218 86 A C 2.317 179.966 177.584 0.109 0.000 1.193 86 A CA 2.647 54.760 52.037 0.127 0.000 0.629 86 A CB -1.122 17.928 19.000 0.083 0.000 0.826 86 A HN 0.302 nan 8.150 nan 0.000 0.447 87 T N 0.152 114.749 114.554 0.072 0.000 2.821 87 T HA -0.031 4.319 4.350 0.001 0.000 0.267 87 T C 1.796 176.560 174.700 0.107 0.000 1.046 87 T CA 1.316 63.455 62.100 0.064 0.000 1.139 87 T CB -0.320 68.567 68.868 0.032 0.000 0.871 87 T HN 0.329 nan 8.240 nan 0.000 0.454 88 L N 0.841 122.158 121.223 0.156 0.000 2.141 88 L HA -0.078 4.263 4.340 0.001 0.000 0.209 88 L C 2.832 179.875 176.870 0.287 0.000 1.094 88 L CA 0.836 55.824 54.840 0.248 0.000 0.763 88 L CB -0.414 41.825 42.059 0.300 0.000 0.908 88 L HN 0.286 nan 8.230 nan 0.000 0.437 89 S N -0.116 115.706 115.700 0.204 0.000 2.356 89 S HA -0.207 4.264 4.470 0.001 0.000 0.223 89 S C 1.791 176.484 174.600 0.155 0.000 1.032 89 S CA 1.497 59.827 58.200 0.218 0.000 1.005 89 S CB -0.075 63.261 63.200 0.227 0.000 0.867 89 S HN 0.472 nan 8.310 nan 0.000 0.449 90 E N 0.450 120.711 120.200 0.102 0.000 2.077 90 E HA -0.148 4.203 4.350 0.001 0.000 0.193 90 E C 2.102 178.700 176.600 -0.004 0.000 0.989 90 E CA 1.257 57.676 56.400 0.032 0.000 0.800 90 E CB -0.319 29.403 29.700 0.036 0.000 0.746 90 E HN 0.424 nan 8.360 nan 0.000 0.452 91 L N 0.603 121.851 121.223 0.041 0.000 2.046 91 L HA -0.182 4.159 4.340 0.001 0.000 0.208 91 L C 1.969 178.792 176.870 -0.079 0.000 1.077 91 L CA 1.968 56.795 54.840 -0.020 0.000 0.747 91 L CB -0.292 41.768 42.059 0.001 0.000 0.896 91 L HN 0.070 nan 8.230 nan 0.000 0.432 92 H N -2.424 116.637 119.070 -0.016 0.000 2.462 92 H HA -0.118 4.438 4.556 0.001 0.000 0.292 92 H C 2.289 177.529 175.328 -0.147 0.000 1.049 92 H CA 1.534 57.601 56.048 0.032 0.000 1.334 92 H CB -0.275 29.685 29.762 0.330 0.000 1.404 92 H HN 0.553 nan 8.280 nan 0.000 0.544 93 C N 0.182 119.263 119.300 -0.364 0.000 2.576 93 C HA -0.064 4.397 4.460 0.001 0.000 0.281 93 C C 2.172 176.942 174.990 -0.366 0.000 1.292 93 C CA 0.885 59.462 59.018 -0.734 0.000 1.697 93 C CB -0.365 26.637 27.740 -1.230 0.000 2.109 93 C HN 0.510 nan 8.230 nan 0.000 0.497 94 D N 0.219 120.466 120.400 -0.255 0.000 2.234 94 D HA -0.013 4.627 4.640 0.001 0.000 0.205 94 D C 2.175 178.320 176.300 -0.259 0.000 0.962 94 D CA 1.002 54.914 54.000 -0.147 0.000 0.855 94 D CB -0.180 40.611 40.800 -0.016 0.000 0.951 94 D HN 0.510 nan 8.370 nan 0.000 0.500 95 K N -0.282 119.902 120.400 -0.360 0.000 2.367 95 K HA 0.253 4.573 4.320 0.001 0.000 0.198 95 K C 2.047 178.286 176.600 -0.602 0.000 1.132 95 K CA 0.102 56.163 56.287 -0.376 0.000 0.941 95 K CB 0.365 32.759 32.500 -0.178 0.000 1.052 95 K HN 0.147 nan 8.250 nan 0.000 0.507 96 L N 0.584 121.502 121.223 -0.509 0.000 2.477 96 L HA 0.123 4.464 4.340 0.001 0.000 0.220 96 L C -0.282 176.457 176.870 -0.220 0.000 1.106 96 L CA 0.082 54.720 54.840 -0.336 0.000 0.851 96 L CB -0.479 41.399 42.059 -0.301 0.000 0.994 96 L HN 0.286 nan 8.230 nan 0.000 0.462 97 H N -0.754 118.336 119.070 0.034 0.000 2.692 97 H HA -0.105 4.452 4.556 0.001 0.000 0.316 97 H C -0.346 175.108 175.328 0.211 0.000 1.176 97 H CA 0.133 56.243 56.048 0.104 0.000 1.142 97 H CB -2.125 27.695 29.762 0.097 0.000 1.475 97 H HN 0.074 nan 8.280 nan 0.000 0.423 98 V N 1.556 121.586 119.914 0.193 0.000 2.364 98 V HA 0.034 4.155 4.120 0.001 0.000 0.272 98 V C 0.989 177.148 176.094 0.108 0.000 1.036 98 V CA -0.610 61.716 62.300 0.043 0.000 0.880 98 V CB 1.719 33.421 31.823 -0.201 0.000 0.991 98 V HN 0.307 nan 8.190 nan 0.000 0.460 99 D N 7.894 128.366 120.400 0.121 0.000 2.520 99 D HA 0.038 4.679 4.640 0.001 0.000 0.243 99 D C -1.501 174.572 176.300 -0.380 0.000 1.160 99 D CA -1.472 52.506 54.000 -0.037 0.000 0.877 99 D CB 1.724 42.552 40.800 0.046 0.000 1.150 99 D HN 0.246 nan 8.370 nan 0.000 0.494 100 P HA -0.124 nan 4.420 nan 0.000 0.226 100 P C 0.929 177.947 177.300 -0.470 0.000 1.146 100 P CA 0.677 63.314 63.100 -0.771 0.000 0.773 100 P CB 0.285 31.680 31.700 -0.508 0.000 0.772 101 E N 0.302 120.339 120.200 -0.271 0.000 2.209 101 E HA -0.193 4.158 4.350 0.001 0.000 0.196 101 E C 1.741 178.251 176.600 -0.150 0.000 0.993 101 E CA 1.264 57.580 56.400 -0.139 0.000 0.819 101 E CB -0.954 28.713 29.700 -0.056 0.000 0.745 101 E HN 0.161 nan 8.360 nan 0.000 0.477 102 N N -0.337 118.218 118.700 -0.242 0.000 2.223 102 N HA -0.149 4.592 4.740 0.001 0.000 0.185 102 N C 1.371 176.802 175.510 -0.132 0.000 1.016 102 N CA 1.156 54.098 53.050 -0.179 0.000 0.863 102 N CB -0.295 38.077 38.487 -0.191 0.000 0.983 102 N HN 0.252 nan 8.380 nan 0.000 0.429 103 F N 1.580 121.493 119.950 -0.062 0.000 2.171 103 F HA -0.008 4.520 4.527 0.001 0.000 0.300 103 F C 2.426 178.180 175.800 -0.076 0.000 1.090 103 F CA 0.620 58.566 58.000 -0.090 0.000 1.293 103 F CB -0.644 38.275 39.000 -0.134 0.000 1.013 103 F HN -0.051 nan 8.300 nan 0.000 0.486 104 R N 0.129 120.675 120.500 0.077 0.000 2.090 104 R HA -0.048 4.293 4.340 0.001 0.000 0.228 104 R C 2.217 178.502 176.300 -0.026 0.000 1.110 104 R CA 1.029 57.144 56.100 0.025 0.000 0.973 104 R CB -0.607 29.693 30.300 -0.000 0.000 0.869 104 R HN 0.299 nan 8.270 nan 0.000 0.440 105 L N 0.408 121.576 121.223 -0.091 0.000 2.046 105 L HA -0.181 4.160 4.340 0.001 0.000 0.208 105 L C 2.374 179.201 176.870 -0.071 0.000 1.077 105 L CA 0.705 55.423 54.840 -0.203 0.000 0.747 105 L CB -0.470 41.360 42.059 -0.382 0.000 0.896 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 L N 0.479 121.695 121.223 -0.011 0.000 2.079 106 L HA -0.104 4.237 4.340 0.001 0.000 0.210 106 L C 2.354 179.222 176.870 -0.004 0.000 1.081 106 L CA 2.106 56.956 54.840 0.016 0.000 0.752 106 L CB -1.107 40.977 42.059 0.043 0.000 0.896 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 G N -0.878 107.927 108.800 0.008 0.000 2.440 107 G HA2 -0.301 3.660 3.960 0.001 0.000 0.218 107 G HA3 -0.301 3.660 3.960 0.001 0.000 0.218 107 G C 1.732 176.657 174.900 0.042 0.000 1.154 107 G CA 0.957 46.068 45.100 0.019 0.000 0.767 107 G HN 0.413 nan 8.290 nan 0.000 0.552 108 K N -0.318 120.108 120.400 0.043 0.000 2.057 108 K HA 0.019 4.339 4.320 0.001 0.000 0.207 108 K C 2.588 179.235 176.600 0.079 0.000 1.049 108 K CA 0.965 57.295 56.287 0.073 0.000 0.931 108 K CB -0.218 32.328 32.500 0.077 0.000 0.714 108 K HN 0.201 nan 8.250 nan 0.000 0.440 109 V N 1.357 121.318 119.914 0.078 0.000 2.427 109 V HA -0.200 3.921 4.120 0.001 0.000 0.248 109 V C 2.070 178.165 176.094 0.001 0.000 1.051 109 V CA 1.203 63.539 62.300 0.061 0.000 1.048 109 V CB -0.286 31.583 31.823 0.077 0.000 0.666 109 V HN 0.268 nan 8.190 nan 0.000 0.456 110 L N 0.016 121.226 121.223 -0.021 0.000 2.046 110 L HA -0.096 4.244 4.340 0.001 0.000 0.208 110 L C 2.343 179.177 176.870 -0.061 0.000 1.077 110 L CA 1.844 56.648 54.840 -0.061 0.000 0.747 110 L CB -0.522 41.467 42.059 -0.117 0.000 0.896 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.230 118.682 119.914 -0.003 0.000 2.407 111 V HA -0.344 3.776 4.120 0.001 0.000 0.248 111 V C 2.631 178.657 176.094 -0.114 0.000 1.055 111 V CA 1.840 64.138 62.300 -0.004 0.000 1.049 111 V CB -0.781 31.139 31.823 0.162 0.000 0.662 111 V HN 0.636 nan 8.190 nan 0.000 0.455 112 C N -0.785 118.492 119.300 -0.038 0.000 2.429 112 C HA -0.092 4.368 4.460 0.001 0.000 0.277 112 C C 2.741 177.686 174.990 -0.076 0.000 1.262 112 C CA 0.794 59.787 59.018 -0.042 0.000 1.733 112 C CB -0.762 26.970 27.740 -0.012 0.000 2.010 112 C HN 0.445 nan 8.230 nan 0.000 0.483 113 V N 0.990 120.858 119.914 -0.076 0.000 2.343 113 V HA -0.207 3.913 4.120 0.001 0.000 0.247 113 V C 2.307 178.340 176.094 -0.101 0.000 1.051 113 V CA 1.794 64.072 62.300 -0.037 0.000 1.036 113 V CB -0.585 31.204 31.823 -0.058 0.000 0.654 113 V HN 0.554 nan 8.190 nan 0.000 0.451 114 L N 0.025 121.085 121.223 -0.273 0.000 2.093 114 L HA -0.128 4.212 4.340 0.001 0.000 0.208 114 L C 2.732 179.308 176.870 -0.490 0.000 1.085 114 L CA 1.441 56.059 54.840 -0.370 0.000 0.755 114 L CB -0.819 40.885 42.059 -0.593 0.000 0.904 114 L HN 0.357 nan 8.230 nan 0.000 0.435 115 A N -0.931 121.467 122.820 -0.705 0.000 1.902 115 A HA -0.280 4.041 4.320 0.001 0.000 0.217 115 A C 2.262 179.838 177.584 -0.013 0.000 1.181 115 A CA 1.695 53.539 52.037 -0.320 0.000 0.623 115 A CB -0.954 18.006 19.000 -0.066 0.000 0.818 115 A HN 0.515 nan 8.150 nan 0.000 0.443 116 H N -2.050 116.951 119.070 -0.115 0.000 2.353 116 H HA -0.187 4.369 4.556 0.001 0.000 0.300 116 H C 2.147 177.397 175.328 -0.129 0.000 1.090 116 H CA 1.996 57.994 56.048 -0.084 0.000 1.327 116 H CB 0.003 29.721 29.762 -0.073 0.000 1.383 116 H HN 0.662 nan 8.280 nan 0.000 0.508 117 H N -1.067 117.809 119.070 -0.323 0.000 2.357 117 H HA -0.077 4.480 4.556 0.001 0.000 0.301 117 H C 1.350 176.321 175.328 -0.596 0.000 1.082 117 H CA 1.993 57.700 56.048 -0.569 0.000 1.342 117 H CB 0.073 29.364 29.762 -0.786 0.000 1.389 117 H HN 0.272 nan 8.280 nan 0.000 0.511 118 F N -0.877 119.066 119.950 -0.011 0.000 2.731 118 F HA 0.231 4.759 4.527 0.001 0.000 0.298 118 F C 1.907 177.727 175.800 0.034 0.000 1.106 118 F CA 0.572 58.581 58.000 0.016 0.000 1.329 118 F CB 0.034 39.071 39.000 0.062 0.000 1.100 118 F HN 0.318 nan 8.300 nan 0.000 0.592 119 G N 1.865 110.759 108.800 0.156 0.000 2.611 119 G HA2 -0.476 3.484 3.960 0.001 0.000 0.301 119 G HA3 -0.476 3.484 3.960 0.001 0.000 0.301 119 G C 1.330 176.342 174.900 0.188 0.000 1.233 119 G CA 0.821 45.999 45.100 0.130 0.000 0.993 119 G HN 0.464 nan 8.290 nan 0.000 0.553 120 K N 0.842 121.322 120.400 0.133 0.000 2.360 120 K HA 0.068 4.388 4.320 0.001 0.000 0.201 120 K C 2.064 178.739 176.600 0.126 0.000 1.046 120 K CA 2.017 58.373 56.287 0.115 0.000 0.945 120 K CB -0.074 32.470 32.500 0.074 0.000 0.750 120 K HN 0.596 nan 8.250 nan 0.000 0.464 121 E N 0.314 120.610 120.200 0.161 0.000 2.268 121 E HA -0.130 4.221 4.350 0.001 0.000 0.195 121 E C -0.354 176.337 176.600 0.151 0.000 0.995 121 E CA 0.226 56.706 56.400 0.133 0.000 0.836 121 E CB 0.031 29.816 29.700 0.142 0.000 0.763 121 E HN 0.377 nan 8.360 nan 0.000 0.491 122 F N 2.548 122.538 119.950 0.066 0.000 2.626 122 F HA 0.113 4.641 4.527 0.001 0.000 0.353 122 F C 0.124 175.954 175.800 0.049 0.000 1.230 122 F CA -0.391 57.639 58.000 0.050 0.000 1.298 122 F CB -0.428 38.629 39.000 0.095 0.000 1.670 122 F HN -0.178 nan 8.300 nan 0.000 0.633 123 T N 1.741 116.209 114.554 -0.143 0.000 2.813 123 T HA 0.211 4.561 4.350 0.001 0.000 0.297 123 T C -1.583 172.987 174.700 -0.216 0.000 1.036 123 T CA -1.439 60.590 62.100 -0.117 0.000 1.044 123 T CB 1.043 69.869 68.868 -0.070 0.000 0.993 123 T HN 0.159 nan 8.240 nan 0.000 0.535 124 P HA -0.040 nan 4.420 nan 0.000 0.215 124 P C -1.456 175.771 177.300 -0.123 0.000 1.157 124 P CA 1.369 64.406 63.100 -0.105 0.000 0.874 124 P CB -1.186 30.489 31.700 -0.042 0.000 0.790 125 P HA -0.060 nan 4.420 nan 0.000 0.219 125 P C 1.580 178.817 177.300 -0.106 0.000 1.150 125 P CA 0.874 63.925 63.100 -0.081 0.000 0.814 125 P CB -0.382 31.284 31.700 -0.056 0.000 0.787 126 V N 0.128 119.940 119.914 -0.170 0.000 2.358 126 V HA -0.247 3.873 4.120 0.001 0.000 0.246 126 V C 2.753 178.703 176.094 -0.240 0.000 1.047 126 V CA 1.808 64.009 62.300 -0.166 0.000 1.035 126 V CB -1.196 30.502 31.823 -0.208 0.000 0.658 126 V HN 0.179 nan 8.190 nan 0.000 0.452 127 Q N 0.209 119.656 119.800 -0.590 0.000 2.096 127 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 127 Q C 2.232 178.219 176.000 -0.022 0.000 0.982 127 Q CA 2.228 57.767 55.803 -0.440 0.000 0.850 127 Q CB -0.297 28.225 28.738 -0.360 0.000 0.901 127 Q HN 0.619 nan 8.270 nan 0.000 0.422 128 A N 0.669 123.462 122.820 -0.046 0.000 1.933 128 A HA -0.123 4.198 4.320 0.001 0.000 0.218 128 A C 2.261 179.857 177.584 0.020 0.000 1.175 128 A CA 1.721 53.761 52.037 0.004 0.000 0.628 128 A CB -0.900 18.089 19.000 -0.018 0.000 0.814 128 A HN 0.585 nan 8.150 nan 0.000 0.444 129 A N -1.638 121.185 122.820 0.006 0.000 1.898 129 A HA -0.056 4.265 4.320 0.001 0.000 0.216 129 A C 2.076 179.639 177.584 -0.035 0.000 1.181 129 A CA 1.445 53.459 52.037 -0.038 0.000 0.620 129 A CB -0.767 18.189 19.000 -0.073 0.000 0.819 129 A HN 0.569 nan 8.150 nan 0.000 0.442 130 Y N 0.299 120.633 120.300 0.056 0.000 2.293 130 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 130 Y C 2.822 178.802 175.900 0.132 0.000 1.137 130 Y CA 1.621 59.809 58.100 0.146 0.000 1.202 130 Y CB 0.026 38.668 38.460 0.303 0.000 0.990 130 Y HN 0.332 nan 8.280 nan 0.000 0.537 131 Q N 0.426 120.366 119.800 0.233 0.000 2.084 131 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 131 Q C 2.018 178.074 176.000 0.093 0.000 0.978 131 Q CA 1.352 57.250 55.803 0.159 0.000 0.844 131 Q CB -0.278 28.532 28.738 0.119 0.000 0.898 131 Q HN 0.504 nan 8.270 nan 0.000 0.426 132 K N 0.048 120.475 120.400 0.045 0.000 2.063 132 K HA -0.105 4.216 4.320 0.001 0.000 0.208 132 K C 2.210 178.807 176.600 -0.006 0.000 1.048 132 K CA 1.304 57.594 56.287 0.005 0.000 0.928 132 K CB -0.085 32.393 32.500 -0.037 0.000 0.713 132 K HN -0.016 nan 8.250 nan 0.000 0.442 133 V N 1.237 121.136 119.914 -0.024 0.000 2.358 133 V HA -0.213 3.908 4.120 0.001 0.000 0.246 133 V C 2.324 178.451 176.094 0.055 0.000 1.047 133 V CA 1.883 64.153 62.300 -0.050 0.000 1.035 133 V CB -0.440 31.288 31.823 -0.159 0.000 0.658 133 V HN 0.258 nan 8.190 nan 0.000 0.452 134 V N -1.065 118.940 119.914 0.151 0.000 2.548 134 V HA -0.011 4.110 4.120 0.001 0.000 0.249 134 V C 2.439 178.585 176.094 0.088 0.000 1.055 134 V CA 1.598 64.008 62.300 0.184 0.000 1.065 134 V CB -1.137 30.797 31.823 0.185 0.000 0.681 134 V HN 0.359 nan 8.190 nan 0.000 0.462 135 A N 1.601 124.459 122.820 0.063 0.000 1.898 135 A HA 0.074 4.395 4.320 0.001 0.000 0.216 135 A C 2.400 179.989 177.584 0.007 0.000 1.181 135 A CA 1.929 53.987 52.037 0.035 0.000 0.620 135 A CB -1.514 17.507 19.000 0.034 0.000 0.819 135 A HN 0.674 nan 8.150 nan 0.000 0.442 136 G N -0.447 108.350 108.800 -0.005 0.000 2.446 136 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 136 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 136 G C 1.523 176.386 174.900 -0.062 0.000 1.168 136 G CA 1.344 46.426 45.100 -0.029 0.000 0.771 136 G HN 0.319 nan 8.290 nan 0.000 0.551 137 V N 1.647 121.510 119.914 -0.085 0.000 2.261 137 V HA -0.143 3.978 4.120 0.001 0.000 0.246 137 V C 3.357 179.280 176.094 -0.285 0.000 1.047 137 V CA 2.086 64.248 62.300 -0.231 0.000 1.015 137 V CB -1.033 30.680 31.823 -0.182 0.000 0.642 137 V HN 0.479 nan 8.190 nan 0.000 0.446 138 A N 0.386 123.121 122.820 -0.143 0.000 1.908 138 A HA -0.263 4.058 4.320 0.001 0.000 0.218 138 A C 2.060 179.609 177.584 -0.058 0.000 1.181 138 A CA 2.212 54.196 52.037 -0.088 0.000 0.627 138 A CB -0.722 18.309 19.000 0.052 0.000 0.818 138 A HN 0.596 nan 8.150 nan 0.000 0.445 139 N N 0.236 118.913 118.700 -0.038 0.000 2.188 139 N HA -0.069 4.672 4.740 0.001 0.000 0.184 139 N C 1.831 177.339 175.510 -0.003 0.000 1.018 139 N CA 1.496 54.544 53.050 -0.003 0.000 0.858 139 N CB -0.530 37.956 38.487 -0.001 0.000 0.989 139 N HN 0.481 nan 8.380 nan 0.000 0.426 140 A N 0.702 123.483 122.820 -0.064 0.000 1.929 140 A HA 0.023 4.344 4.320 0.001 0.000 0.216 140 A C 2.293 179.867 177.584 -0.017 0.000 1.176 140 A CA 0.713 52.736 52.037 -0.023 0.000 0.628 140 A CB -0.561 18.448 19.000 0.015 0.000 0.816 140 A HN 0.206 nan 8.150 nan 0.000 0.444 141 L N -0.989 120.088 121.223 -0.243 0.000 2.291 141 L HA -0.074 4.267 4.340 0.001 0.000 0.214 141 L C 2.671 179.557 176.870 0.026 0.000 1.120 141 L CA 0.788 55.425 54.840 -0.339 0.000 0.799 141 L CB -0.178 41.203 42.059 -1.130 0.000 0.925 141 L HN 0.420 nan 8.230 nan 0.000 0.446 142 A N -2.009 120.864 122.820 0.088 0.000 2.218 142 A HA -0.126 4.194 4.320 0.001 0.000 0.209 142 A C 2.058 179.813 177.584 0.286 0.000 1.168 142 A CA 0.215 52.328 52.037 0.127 0.000 0.804 142 A CB -0.738 18.258 19.000 -0.007 0.000 0.834 142 A HN 0.442 nan 8.150 nan 0.000 0.482 143 H N 0.165 119.336 119.070 0.168 0.000 2.421 143 H HA -0.006 4.551 4.556 0.001 0.000 0.298 143 H C 0.589 176.036 175.328 0.197 0.000 1.087 143 H CA 1.204 57.339 56.048 0.145 0.000 1.330 143 H CB 0.276 30.096 29.762 0.097 0.000 1.388 143 H HN 0.173 nan 8.280 nan 0.000 0.526 144 K N 0.746 121.255 120.400 0.181 0.000 2.446 144 K HA 0.032 4.353 4.320 0.001 0.000 0.203 144 K C -0.630 176.108 176.600 0.229 0.000 1.027 144 K CA -0.237 56.103 56.287 0.087 0.000 1.166 144 K CB -0.300 32.255 32.500 0.092 0.000 0.869 144 K HN 0.208 nan 8.250 nan 0.000 0.504 145 Y N 1.652 122.020 120.300 0.113 0.000 2.480 145 Y HA 0.040 4.591 4.550 0.001 0.000 0.338 145 Y C 1.191 177.177 175.900 0.144 0.000 1.220 145 Y CA 0.186 58.355 58.100 0.114 0.000 1.430 145 Y CB 0.451 38.955 38.460 0.074 0.000 1.311 145 Y HN 0.328 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.142 119.070 0.121 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496