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 1y4r_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESAGDLST 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 H N 3.094 122.140 119.070 -0.040 0.000 2.483 2 H HA 0.437 4.991 4.556 -0.003 0.000 0.224 2 H C -1.278 174.022 175.328 -0.046 0.000 1.690 2 H CA -0.409 55.617 56.048 -0.037 0.000 1.217 2 H CB 0.502 30.247 29.762 -0.027 0.000 1.619 2 H HN 0.459 nan 8.280 nan 0.000 0.528 3 L N 3.478 124.546 121.223 -0.259 0.000 2.261 3 L HA 0.076 4.415 4.340 -0.002 0.000 0.289 3 L C 1.021 177.687 176.870 -0.340 0.000 1.059 3 L CA -0.141 54.539 54.840 -0.265 0.000 0.816 3 L CB 1.335 43.285 42.059 -0.183 0.000 1.191 3 L HN 0.474 nan 8.230 nan 0.000 0.431 4 T N 1.567 115.904 114.554 -0.362 0.000 2.860 4 T HA 0.238 4.587 4.350 -0.002 0.000 0.299 4 T C -1.685 172.912 174.700 -0.171 0.000 1.045 4 T CA -1.419 60.516 62.100 -0.276 0.000 1.071 4 T CB 0.914 69.656 68.868 -0.210 0.000 0.985 4 T HN 0.376 nan 8.240 nan 0.000 0.537 5 P HA -0.195 nan 4.420 nan 0.000 0.216 5 P C 1.617 178.864 177.300 -0.089 0.000 1.157 5 P CA 1.371 64.413 63.100 -0.096 0.000 0.880 5 P CB -0.011 31.646 31.700 -0.071 0.000 0.791 6 E N 0.244 120.396 120.200 -0.080 0.000 2.204 6 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 6 E C 1.689 178.240 176.600 -0.081 0.000 0.989 6 E CA 1.136 57.495 56.400 -0.068 0.000 0.824 6 E CB -0.885 28.784 29.700 -0.053 0.000 0.756 6 E HN 0.424 nan 8.360 nan 0.000 0.477 7 E N 0.974 121.110 120.200 -0.106 0.000 2.112 7 E HA -0.082 4.266 4.350 -0.002 0.000 0.190 7 E C 2.020 178.532 176.600 -0.147 0.000 0.979 7 E CA 0.747 57.073 56.400 -0.123 0.000 0.814 7 E CB 0.048 29.664 29.700 -0.140 0.000 0.762 7 E HN 0.112 nan 8.360 nan 0.000 0.460 8 K N 0.872 121.186 120.400 -0.142 0.000 2.103 8 K HA -0.110 4.208 4.320 -0.002 0.000 0.204 8 K C 2.255 178.785 176.600 -0.117 0.000 1.052 8 K CA 1.367 57.566 56.287 -0.147 0.000 0.945 8 K CB -0.037 32.382 32.500 -0.135 0.000 0.722 8 K HN 0.027 nan 8.250 nan 0.000 0.443 9 S N -0.061 115.586 115.700 -0.087 0.000 2.368 9 S HA -0.072 4.397 4.470 -0.002 0.000 0.224 9 S C 2.134 176.709 174.600 -0.041 0.000 1.029 9 S CA 0.965 59.131 58.200 -0.056 0.000 0.988 9 S CB -0.314 62.860 63.200 -0.044 0.000 0.838 9 S HN 0.361 nan 8.310 nan 0.000 0.462 10 A N 1.013 123.800 122.820 -0.055 0.000 1.930 10 A HA 0.110 4.428 4.320 -0.002 0.000 0.217 10 A C 2.408 179.985 177.584 -0.013 0.000 1.175 10 A CA 1.540 53.558 52.037 -0.032 0.000 0.627 10 A CB -1.035 17.936 19.000 -0.049 0.000 0.815 10 A HN 0.476 nan 8.150 nan 0.000 0.443 11 V N -0.839 119.003 119.914 -0.120 0.000 2.307 11 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 11 V C 2.764 178.875 176.094 0.028 0.000 1.045 11 V CA 2.496 64.640 62.300 -0.260 0.000 1.024 11 V CB -0.907 30.619 31.823 -0.495 0.000 0.651 11 V HN 0.581 nan 8.190 nan 0.000 0.449 12 T N -0.156 114.399 114.554 0.002 0.000 2.777 12 T HA -0.102 4.247 4.350 -0.002 0.000 0.266 12 T C 1.987 176.761 174.700 0.123 0.000 1.040 12 T CA 1.513 63.654 62.100 0.069 0.000 1.141 12 T CB -0.290 68.569 68.868 -0.015 0.000 0.868 12 T HN 0.549 nan 8.240 nan 0.000 0.444 13 A N 0.821 123.688 122.820 0.077 0.000 1.877 13 A HA 0.006 4.325 4.320 -0.002 0.000 0.216 13 A C 2.214 179.847 177.584 0.081 0.000 1.186 13 A CA 1.289 53.366 52.037 0.066 0.000 0.620 13 A CB -0.793 18.227 19.000 0.034 0.000 0.822 13 A HN 0.445 nan 8.150 nan 0.000 0.443 14 L N -1.583 119.703 121.223 0.105 0.000 2.072 14 L HA -0.074 4.264 4.340 -0.002 0.000 0.205 14 L C 2.286 179.217 176.870 0.101 0.000 1.079 14 L CA 1.319 56.159 54.840 -0.001 0.000 0.752 14 L CB -0.355 41.700 42.059 -0.007 0.000 0.906 14 L HN 0.683 nan 8.230 nan 0.000 0.436 15 W N 0.268 121.634 121.300 0.110 0.000 2.424 15 W HA -0.149 4.510 4.660 -0.003 0.000 0.264 15 W C 1.828 178.415 176.519 0.114 0.000 1.229 15 W CA 1.071 58.508 57.345 0.153 0.000 1.208 15 W CB -0.196 29.379 29.460 0.191 0.000 1.127 15 W HN 0.391 nan 8.180 nan 0.000 0.588 16 G N 0.585 109.482 108.800 0.161 0.000 2.422 16 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 16 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 16 G C 1.441 176.364 174.900 0.038 0.000 1.140 16 G CA 0.633 45.786 45.100 0.088 0.000 0.775 16 G HN 0.282 nan 8.290 nan 0.000 0.545 17 K N 0.056 120.494 120.400 0.063 0.000 2.426 17 K HA 0.232 4.550 4.320 -0.002 0.000 0.193 17 K C 0.168 176.854 176.600 0.142 0.000 1.028 17 K CA -0.246 56.133 56.287 0.154 0.000 1.047 17 K CB 0.756 33.466 32.500 0.349 0.000 0.821 17 K HN 0.127 nan 8.250 nan 0.000 0.513 18 V N 3.000 122.889 119.914 -0.042 0.000 2.614 18 V HA 0.000 4.119 4.120 -0.002 0.000 0.291 18 V C 0.158 176.114 176.094 -0.230 0.000 1.049 18 V CA -0.674 61.489 62.300 -0.229 0.000 1.038 18 V CB 0.939 32.282 31.823 -0.799 0.000 0.980 18 V HN 0.249 nan 8.190 nan 0.000 0.481 19 N N 4.081 122.677 118.700 -0.172 0.000 2.678 19 N HA 0.092 4.830 4.740 -0.002 0.000 0.231 19 N C 0.756 176.189 175.510 -0.129 0.000 1.038 19 N CA 0.008 52.990 53.050 -0.112 0.000 0.932 19 N CB 1.284 39.732 38.487 -0.064 0.000 1.176 19 N HN 0.516 nan 8.380 nan 0.000 0.511 20 V N 1.981 121.821 119.914 -0.123 0.000 2.453 20 V HA -0.224 3.895 4.120 -0.002 0.000 0.252 20 V C 1.304 177.383 176.094 -0.024 0.000 1.068 20 V CA 1.989 64.252 62.300 -0.061 0.000 1.070 20 V CB -0.285 31.576 31.823 0.063 0.000 0.664 20 V HN 0.450 nan 8.190 nan 0.000 0.461 21 D N 0.128 120.518 120.400 -0.017 0.000 2.087 21 D HA -0.237 4.402 4.640 -0.002 0.000 0.192 21 D C 2.058 178.346 176.300 -0.020 0.000 0.993 21 D CA 2.232 56.228 54.000 -0.008 0.000 0.828 21 D CB -0.214 40.584 40.800 -0.004 0.000 0.968 21 D HN 0.800 nan 8.370 nan 0.000 0.448 22 E N 0.442 120.625 120.200 -0.029 0.000 2.007 22 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 22 E C 2.257 178.832 176.600 -0.042 0.000 0.999 22 E CA 0.986 57.375 56.400 -0.019 0.000 0.811 22 E CB 0.014 29.713 29.700 -0.003 0.000 0.762 22 E HN -0.055 nan 8.360 nan 0.000 0.450 23 V N 0.756 120.606 119.914 -0.107 0.000 2.392 23 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 23 V C 2.313 178.335 176.094 -0.121 0.000 1.059 23 V CA 1.968 64.151 62.300 -0.195 0.000 1.051 23 V CB -1.016 30.624 31.823 -0.305 0.000 0.658 23 V HN 0.564 nan 8.190 nan 0.000 0.455 24 G N -0.050 108.706 108.800 -0.073 0.000 2.446 24 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.217 24 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.217 24 G C 1.626 176.496 174.900 -0.049 0.000 1.168 24 G CA 0.972 46.044 45.100 -0.047 0.000 0.771 24 G HN 0.589 nan 8.290 nan 0.000 0.551 25 G N 0.021 108.797 108.800 -0.040 0.000 2.402 25 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.216 25 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.216 25 G C 1.642 176.516 174.900 -0.043 0.000 1.162 25 G CA 0.993 46.072 45.100 -0.036 0.000 0.777 25 G HN 0.430 nan 8.290 nan 0.000 0.539 26 E N 0.483 120.658 120.200 -0.041 0.000 2.047 26 E HA -0.050 4.298 4.350 -0.002 0.000 0.191 26 E C 2.983 179.546 176.600 -0.061 0.000 0.987 26 E CA 0.876 57.254 56.400 -0.037 0.000 0.799 26 E CB -0.160 29.538 29.700 -0.003 0.000 0.752 26 E HN 0.348 nan 8.360 nan 0.000 0.449 27 A N 1.166 123.939 122.820 -0.078 0.000 1.877 27 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 27 A C 2.186 179.738 177.584 -0.053 0.000 1.186 27 A CA 1.095 53.086 52.037 -0.076 0.000 0.620 27 A CB -0.608 18.333 19.000 -0.099 0.000 0.822 27 A HN 0.220 nan 8.150 nan 0.000 0.443 28 L N -0.110 121.081 121.223 -0.054 0.000 2.027 28 L HA 0.026 4.365 4.340 -0.002 0.000 0.206 28 L C 2.504 179.326 176.870 -0.080 0.000 1.074 28 L CA 2.153 56.960 54.840 -0.054 0.000 0.745 28 L CB -1.000 41.024 42.059 -0.058 0.000 0.898 28 L HN 0.336 nan 8.230 nan 0.000 0.433 29 G N -0.759 107.992 108.800 -0.082 0.000 2.514 29 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.217 29 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.217 29 G C 1.739 176.589 174.900 -0.083 0.000 1.198 29 G CA 0.934 45.983 45.100 -0.085 0.000 0.780 29 G HN 0.367 nan 8.290 nan 0.000 0.565 30 R N -0.421 120.031 120.500 -0.080 0.000 2.105 30 R HA -0.044 4.295 4.340 -0.002 0.000 0.239 30 R C 2.549 178.788 176.300 -0.103 0.000 1.135 30 R CA 1.213 57.254 56.100 -0.099 0.000 0.967 30 R CB -0.493 29.748 30.300 -0.099 0.000 0.861 30 R HN 0.408 nan 8.270 nan 0.000 0.442 31 L N 1.045 122.241 121.223 -0.045 0.000 2.046 31 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 31 L C 1.878 178.728 176.870 -0.032 0.000 1.077 31 L CA 1.640 56.494 54.840 0.023 0.000 0.747 31 L CB -0.175 41.932 42.059 0.080 0.000 0.896 31 L HN 0.120 nan 8.230 nan 0.000 0.432 32 L N -1.749 119.446 121.223 -0.046 0.000 2.275 32 L HA -0.115 4.224 4.340 -0.002 0.000 0.215 32 L C 2.212 179.031 176.870 -0.085 0.000 1.119 32 L CA 0.448 55.265 54.840 -0.038 0.000 0.790 32 L CB -0.596 41.443 42.059 -0.034 0.000 0.919 32 L HN 0.163 nan 8.230 nan 0.000 0.443 33 V N -1.088 118.752 119.914 -0.123 0.000 2.426 33 V HA -0.105 4.014 4.120 -0.002 0.000 0.242 33 V C 2.301 178.256 176.094 -0.232 0.000 1.036 33 V CA 0.902 63.117 62.300 -0.140 0.000 1.044 33 V CB 0.352 32.105 31.823 -0.118 0.000 0.688 33 V HN 0.131 nan 8.190 nan 0.000 0.462 34 V N -1.203 118.487 119.914 -0.373 0.000 2.453 34 V HA -0.110 4.009 4.120 -0.002 0.000 0.247 34 V C 0.739 176.294 176.094 -0.898 0.000 1.048 34 V CA 1.327 63.229 62.300 -0.662 0.000 1.049 34 V CB -0.619 30.685 31.823 -0.865 0.000 0.672 34 V HN 0.621 nan 8.190 nan 0.000 0.457 35 Y N -0.025 120.033 120.300 -0.403 0.000 2.748 35 Y HA 0.415 4.963 4.550 -0.003 0.000 0.359 35 Y C -1.822 173.637 175.900 -0.735 0.000 1.030 35 Y CA -3.153 54.370 58.100 -0.962 0.000 1.169 35 Y CB 0.301 38.012 38.460 -1.248 0.000 1.127 35 Y HN 0.134 nan 8.280 nan 0.000 0.644 36 P HA -0.190 nan 4.420 nan 0.000 0.223 36 P C 1.179 178.518 177.300 0.065 0.000 1.144 36 P CA 1.482 64.560 63.100 -0.036 0.000 0.783 36 P CB -0.080 31.648 31.700 0.047 0.000 0.771 37 W N 0.844 122.208 121.300 0.106 0.000 2.392 37 W HA -0.125 4.533 4.660 -0.003 0.000 0.279 37 W C 1.730 178.282 176.519 0.055 0.000 1.225 37 W CA 1.596 58.974 57.345 0.055 0.000 1.233 37 W CB -2.577 26.909 29.460 0.043 0.000 1.122 37 W HN -0.039 nan 8.180 nan 0.000 0.561 38 T N -1.212 113.298 114.554 -0.073 0.000 3.025 38 T HA -0.195 4.153 4.350 -0.002 0.000 0.270 38 T C 1.483 176.348 174.700 0.275 0.000 1.126 38 T CA 1.541 63.721 62.100 0.134 0.000 1.105 38 T CB -0.592 68.336 68.868 0.101 0.000 0.884 38 T HN 0.496 nan 8.240 nan 0.000 0.522 39 Q N 0.933 120.842 119.800 0.182 0.000 2.500 39 Q HA -0.022 4.316 4.340 -0.002 0.000 0.213 39 Q C 2.469 178.511 176.000 0.071 0.000 0.974 39 Q CA 0.710 56.661 55.803 0.247 0.000 0.918 39 Q CB -0.265 28.563 28.738 0.151 0.000 0.980 39 Q HN 0.768 nan 8.270 nan 0.000 0.505 40 R N -0.152 120.259 120.500 -0.148 0.000 2.200 40 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 40 R C 0.939 176.888 176.300 -0.586 0.000 1.127 40 R CA 1.368 57.228 56.100 -0.399 0.000 0.989 40 R CB -0.396 29.559 30.300 -0.574 0.000 0.869 40 R HN 0.226 nan 8.270 nan 0.000 0.459 41 F N -0.155 119.572 119.950 -0.372 0.000 2.776 41 F HA 0.245 4.772 4.527 -0.000 0.000 0.300 41 F C 0.400 175.643 175.800 -0.928 0.000 1.116 41 F CA -0.087 57.462 58.000 -0.752 0.000 1.375 41 F CB 0.384 38.748 39.000 -1.060 0.000 1.109 41 F HN -0.125 nan 8.300 nan 0.000 0.585 42 F N 0.385 120.397 119.950 0.104 0.000 2.893 42 F HA 0.207 4.733 4.527 -0.003 0.000 0.340 42 F C 1.348 177.159 175.800 0.019 0.000 1.300 42 F CA -0.653 57.375 58.000 0.048 0.000 1.227 42 F CB -0.423 38.605 39.000 0.046 0.000 1.044 42 F HN 0.044 nan 8.300 nan 0.000 0.512 43 E N -0.695 119.553 120.200 0.080 0.000 2.482 43 E HA -0.091 4.257 4.350 -0.002 0.000 0.196 43 E C 1.349 177.986 176.600 0.060 0.000 1.047 43 E CA 1.063 57.497 56.400 0.057 0.000 0.869 43 E CB -0.093 29.615 29.700 0.013 0.000 0.836 43 E HN 0.423 nan 8.360 nan 0.000 0.520 44 S N -0.016 115.729 115.700 0.075 0.000 2.556 44 S HA 0.374 4.842 4.470 -0.002 0.000 0.216 44 S C 1.840 176.484 174.600 0.073 0.000 0.970 44 S CA 0.032 58.269 58.200 0.061 0.000 0.912 44 S CB 0.763 63.993 63.200 0.050 0.000 0.790 44 S HN 0.323 nan 8.310 nan 0.000 0.504 45 A N 1.239 124.120 122.820 0.102 0.000 2.123 45 A HA 0.594 4.912 4.320 -0.002 0.000 0.214 45 A C 1.583 179.199 177.584 0.054 0.000 1.152 45 A CA 0.662 52.750 52.037 0.085 0.000 0.728 45 A CB -0.930 18.134 19.000 0.108 0.000 0.814 45 A HN 1.386 nan 8.150 nan 0.000 0.464 46 G N -0.307 108.524 108.800 0.053 0.000 2.513 46 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.227 46 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.227 46 G C -0.444 174.476 174.900 0.033 0.000 1.176 46 G CA 0.045 45.166 45.100 0.036 0.000 0.967 46 G HN 0.569 nan 8.290 nan 0.000 0.587 47 D N 1.198 121.611 120.400 0.022 0.000 2.346 47 D HA 0.484 5.123 4.640 -0.002 0.000 0.260 47 D C 1.275 177.583 176.300 0.013 0.000 1.252 47 D CA 0.150 54.160 54.000 0.016 0.000 0.895 47 D CB 0.097 40.903 40.800 0.010 0.000 1.097 47 D HN 0.452 nan 8.370 nan 0.000 0.489 48 L N 3.018 124.251 121.223 0.018 0.000 3.122 48 L HA 0.082 4.421 4.340 -0.002 0.000 0.274 48 L C 1.963 178.838 176.870 0.009 0.000 1.222 48 L CA -0.127 54.721 54.840 0.013 0.000 1.028 48 L CB 0.121 42.201 42.059 0.034 0.000 1.386 48 L HN 0.401 nan 8.230 nan 0.000 0.578 49 S N -0.781 114.924 115.700 0.008 0.000 2.419 49 S HA -0.089 4.379 4.470 -0.002 0.000 0.233 49 S C 1.072 175.671 174.600 -0.001 0.000 1.016 49 S CA 1.191 59.394 58.200 0.006 0.000 0.974 49 S CB -0.432 62.772 63.200 0.006 0.000 0.786 49 S HN 0.530 nan 8.310 nan 0.000 0.492 50 T N -3.514 111.036 114.554 -0.007 0.000 2.865 50 T HA 0.603 4.952 4.350 -0.002 0.000 0.294 50 T C -2.755 171.931 174.700 -0.023 0.000 1.119 50 T CA -1.692 60.400 62.100 -0.014 0.000 1.007 50 T CB 1.376 70.236 68.868 -0.013 0.000 1.225 50 T HN -0.179 nan 8.240 nan 0.000 0.515 51 P HA -0.033 nan 4.420 nan 0.000 0.215 51 P C 1.013 178.291 177.300 -0.036 0.000 1.153 51 P CA 1.101 64.177 63.100 -0.041 0.000 0.853 51 P CB 0.017 31.689 31.700 -0.046 0.000 0.788 52 D N -0.641 119.742 120.400 -0.029 0.000 2.144 52 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 52 D C 1.946 178.232 176.300 -0.022 0.000 0.978 52 D CA 1.358 55.343 54.000 -0.025 0.000 0.833 52 D CB -0.426 40.361 40.800 -0.021 0.000 0.961 52 D HN 0.090 nan 8.370 nan 0.000 0.470 53 A N 0.809 123.618 122.820 -0.019 0.000 1.972 53 A HA -0.090 4.228 4.320 -0.002 0.000 0.219 53 A C 2.493 180.066 177.584 -0.019 0.000 1.169 53 A CA 0.922 52.950 52.037 -0.015 0.000 0.635 53 A CB -0.416 18.579 19.000 -0.009 0.000 0.810 53 A HN 0.114 nan 8.150 nan 0.000 0.446 54 V N -0.348 119.550 119.914 -0.028 0.000 2.300 54 V HA -0.178 3.941 4.120 -0.002 0.000 0.241 54 V C 2.581 178.647 176.094 -0.047 0.000 1.034 54 V CA 1.700 63.977 62.300 -0.040 0.000 1.021 54 V CB -0.573 31.222 31.823 -0.047 0.000 0.662 54 V HN 0.463 nan 8.190 nan 0.000 0.458 55 M N 0.689 120.262 119.600 -0.044 0.000 2.202 55 M HA -0.077 4.401 4.480 -0.002 0.000 0.262 55 M C 2.036 178.316 176.300 -0.033 0.000 1.063 55 M CA 2.001 57.275 55.300 -0.043 0.000 1.097 55 M CB -1.603 30.971 32.600 -0.042 0.000 1.382 55 M HN 0.455 nan 8.290 nan 0.000 0.413 56 G N -0.467 108.317 108.800 -0.027 0.000 2.986 56 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.213 56 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.213 56 G C 0.625 175.515 174.900 -0.017 0.000 1.156 56 G CA -0.288 44.800 45.100 -0.020 0.000 0.763 56 G HN 0.393 nan 8.290 nan 0.000 0.547 57 N N 1.856 120.543 118.700 -0.021 0.000 2.414 57 N HA 0.036 4.774 4.740 -0.002 0.000 0.268 57 N C -0.891 174.612 175.510 -0.012 0.000 1.286 57 N CA -1.311 51.730 53.050 -0.016 0.000 0.896 57 N CB 1.876 40.351 38.487 -0.020 0.000 1.093 57 N HN 0.002 nan 8.380 nan 0.000 0.480 58 P HA -0.179 nan 4.420 nan 0.000 0.216 58 P C 0.647 177.955 177.300 0.013 0.000 1.150 58 P CA 1.624 64.727 63.100 0.005 0.000 0.843 58 P CB 0.363 32.068 31.700 0.009 0.000 0.787 59 K N -0.431 119.977 120.400 0.013 0.000 2.097 59 K HA -0.031 4.287 4.320 -0.002 0.000 0.205 59 K C 2.170 178.778 176.600 0.013 0.000 1.050 59 K CA 0.984 57.286 56.287 0.025 0.000 0.938 59 K CB -0.646 31.872 32.500 0.030 0.000 0.718 59 K HN 0.011 nan 8.250 nan 0.000 0.442 60 V N 2.192 122.086 119.914 -0.033 0.000 2.427 60 V HA -0.214 3.904 4.120 -0.002 0.000 0.248 60 V C 2.105 178.181 176.094 -0.030 0.000 1.051 60 V CA 1.583 63.833 62.300 -0.084 0.000 1.048 60 V CB -0.350 31.396 31.823 -0.129 0.000 0.666 60 V HN 0.277 nan 8.190 nan 0.000 0.456 61 K N 0.421 120.812 120.400 -0.015 0.000 2.026 61 K HA -0.142 4.176 4.320 -0.002 0.000 0.208 61 K C 2.324 178.932 176.600 0.014 0.000 1.048 61 K CA 1.597 57.880 56.287 -0.006 0.000 0.929 61 K CB -0.458 32.039 32.500 -0.005 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 A N 0.987 123.829 122.820 0.036 0.000 1.898 62 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 62 A C 2.003 179.638 177.584 0.086 0.000 1.181 62 A CA 1.759 53.831 52.037 0.057 0.000 0.620 62 A CB -0.708 18.333 19.000 0.068 0.000 0.819 62 A HN 0.350 nan 8.150 nan 0.000 0.442 63 H N -0.469 118.605 119.070 0.008 0.000 2.357 63 H HA 0.035 4.589 4.556 -0.002 0.000 0.301 63 H C 2.217 177.559 175.328 0.024 0.000 1.082 63 H CA 1.637 57.702 56.048 0.028 0.000 1.342 63 H CB -0.568 29.204 29.762 0.017 0.000 1.389 63 H HN 0.349 nan 8.280 nan 0.000 0.511 64 G N 0.721 109.515 108.800 -0.010 0.000 2.469 64 G HA2 -0.366 3.592 3.960 -0.002 0.000 0.219 64 G HA3 -0.366 3.592 3.960 -0.002 0.000 0.219 64 G C 1.702 176.570 174.900 -0.053 0.000 1.150 64 G CA 1.014 46.082 45.100 -0.054 0.000 0.763 64 G HN 0.466 nan 8.290 nan 0.000 0.561 65 K N 0.604 120.988 120.400 -0.026 0.000 2.097 65 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 65 K C 2.385 178.989 176.600 0.007 0.000 1.049 65 K CA 1.483 57.772 56.287 0.002 0.000 0.933 65 K CB -0.239 32.269 32.500 0.013 0.000 0.717 65 K HN 0.300 nan 8.250 nan 0.000 0.442 66 K N 0.446 120.824 120.400 -0.037 0.000 1.985 66 K HA -0.112 4.207 4.320 -0.002 0.000 0.210 66 K C 2.065 178.649 176.600 -0.026 0.000 1.047 66 K CA 1.540 57.805 56.287 -0.037 0.000 0.932 66 K CB -0.121 32.316 32.500 -0.105 0.000 0.716 66 K HN -0.017 nan 8.250 nan 0.000 0.439 67 V N 1.891 121.729 119.914 -0.127 0.000 2.252 67 V HA -0.304 3.814 4.120 -0.002 0.000 0.249 67 V C 2.343 178.493 176.094 0.094 0.000 1.056 67 V CA 1.725 64.004 62.300 -0.035 0.000 1.022 67 V CB -0.352 31.412 31.823 -0.098 0.000 0.641 67 V HN 0.421 nan 8.190 nan 0.000 0.445 68 L N -0.157 121.117 121.223 0.084 0.000 2.201 68 L HA -0.072 4.266 4.340 -0.002 0.000 0.212 68 L C 2.480 179.532 176.870 0.304 0.000 1.105 68 L CA 1.698 56.652 54.840 0.189 0.000 0.775 68 L CB -1.198 40.938 42.059 0.129 0.000 0.913 68 L HN 0.513 nan 8.230 nan 0.000 0.440 69 G N -0.331 108.587 108.800 0.196 0.000 2.480 69 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.216 69 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.216 69 G C 1.727 176.755 174.900 0.213 0.000 1.200 69 G CA 0.893 46.104 45.100 0.185 0.000 0.782 69 G HN 0.487 nan 8.290 nan 0.000 0.554 70 A N 0.254 123.200 122.820 0.210 0.000 1.908 70 A HA 0.000 4.319 4.320 -0.002 0.000 0.218 70 A C 2.232 180.029 177.584 0.354 0.000 1.181 70 A CA 1.730 53.913 52.037 0.244 0.000 0.627 70 A CB -0.605 18.563 19.000 0.280 0.000 0.818 70 A HN 0.469 nan 8.150 nan 0.000 0.445 71 F N 1.369 121.449 119.950 0.216 0.000 2.134 71 F HA -0.178 4.347 4.527 -0.002 0.000 0.299 71 F C 2.522 178.380 175.800 0.096 0.000 1.097 71 F CA 1.919 60.033 58.000 0.190 0.000 1.264 71 F CB -0.130 38.921 39.000 0.085 0.000 1.001 71 F HN 0.222 nan 8.300 nan 0.000 0.479 72 S N 0.279 116.201 115.700 0.370 0.000 2.368 72 S HA -0.219 4.250 4.470 -0.002 0.000 0.225 72 S C 1.454 176.079 174.600 0.042 0.000 1.030 72 S CA 1.518 59.864 58.200 0.244 0.000 0.999 72 S CB -0.540 62.963 63.200 0.505 0.000 0.844 72 S HN 0.445 nan 8.310 nan 0.000 0.459 73 D N 1.405 121.848 120.400 0.071 0.000 2.144 73 D HA -0.027 4.612 4.640 -0.002 0.000 0.199 73 D C 2.168 178.453 176.300 -0.025 0.000 0.984 73 D CA 1.218 55.235 54.000 0.028 0.000 0.834 73 D CB -0.886 39.920 40.800 0.010 0.000 0.955 73 D HN 0.451 nan 8.370 nan 0.000 0.465 74 G N 0.705 109.432 108.800 -0.121 0.000 2.440 74 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.218 74 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.218 74 G C 1.507 176.274 174.900 -0.221 0.000 1.154 74 G CA 0.150 45.145 45.100 -0.176 0.000 0.767 74 G HN 0.262 nan 8.290 nan 0.000 0.552 75 L N 0.585 121.595 121.223 -0.354 0.000 2.456 75 L HA 0.033 4.372 4.340 -0.002 0.000 0.224 75 L C 2.802 179.493 176.870 -0.299 0.000 1.148 75 L CA 1.041 55.635 54.840 -0.411 0.000 0.825 75 L CB -0.334 41.363 42.059 -0.603 0.000 0.937 75 L HN 0.380 nan 8.230 nan 0.000 0.450 76 A N -1.824 120.817 122.820 -0.299 0.000 2.348 76 A HA 0.041 4.360 4.320 -0.002 0.000 0.224 76 A C 0.475 177.589 177.584 -0.783 0.000 1.227 76 A CA 0.032 51.790 52.037 -0.465 0.000 0.885 76 A CB -0.326 18.400 19.000 -0.456 0.000 0.933 76 A HN 0.519 nan 8.150 nan 0.000 0.506 77 H N -1.468 117.504 119.070 -0.163 0.000 2.790 77 H HA 0.278 4.833 4.556 -0.003 0.000 0.232 77 H C 0.633 175.869 175.328 -0.152 0.000 1.313 77 H CA -0.498 55.457 56.048 -0.155 0.000 1.011 77 H CB 0.351 30.006 29.762 -0.180 0.000 2.105 77 H HN 0.169 nan 8.280 nan 0.000 0.580 78 L N 0.612 121.767 121.223 -0.113 0.000 2.349 78 L HA -0.150 4.188 4.340 -0.002 0.000 0.220 78 L C 1.422 178.240 176.870 -0.085 0.000 1.130 78 L CA 1.558 56.323 54.840 -0.124 0.000 0.791 78 L CB -0.165 41.794 42.059 -0.167 0.000 0.918 78 L HN 0.433 nan 8.230 nan 0.000 0.444 79 D N -1.314 119.048 120.400 -0.064 0.000 2.213 79 D HA -0.058 4.580 4.640 -0.002 0.000 0.205 79 D C 0.760 177.037 176.300 -0.039 0.000 0.961 79 D CA 0.671 54.642 54.000 -0.049 0.000 0.853 79 D CB 0.143 40.919 40.800 -0.040 0.000 0.967 79 D HN 0.165 nan 8.370 nan 0.000 0.496 80 N N -0.009 118.672 118.700 -0.031 0.000 2.733 80 N HA 0.156 4.894 4.740 -0.002 0.000 0.271 80 N C 0.520 175.989 175.510 -0.068 0.000 1.720 80 N CA -0.040 52.979 53.050 -0.051 0.000 0.803 80 N CB 0.123 38.578 38.487 -0.053 0.000 1.208 80 N HN -0.045 nan 8.380 nan 0.000 0.498 81 L N 0.371 121.568 121.223 -0.043 0.000 2.056 81 L HA -0.053 4.285 4.340 -0.002 0.000 0.207 81 L C 2.113 179.001 176.870 0.030 0.000 1.078 81 L CA 0.901 55.760 54.840 0.032 0.000 0.749 81 L CB -0.142 41.958 42.059 0.068 0.000 0.901 81 L HN 0.325 nan 8.230 nan 0.000 0.433 82 K N 0.219 120.558 120.400 -0.103 0.000 2.032 82 K HA -0.149 4.170 4.320 -0.002 0.000 0.209 82 K C 2.110 178.571 176.600 -0.231 0.000 1.048 82 K CA 1.568 57.660 56.287 -0.324 0.000 0.927 82 K CB -0.612 31.604 32.500 -0.474 0.000 0.712 82 K HN 0.419 nan 8.250 nan 0.000 0.441 83 G N 1.068 109.778 108.800 -0.151 0.000 2.453 83 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.215 83 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.215 83 G C 1.551 176.370 174.900 -0.135 0.000 1.201 83 G CA 1.425 46.461 45.100 -0.107 0.000 0.784 83 G HN 0.222 nan 8.290 nan 0.000 0.545 84 T N 0.952 115.368 114.554 -0.229 0.000 2.665 84 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 84 T C 1.858 176.281 174.700 -0.461 0.000 1.035 84 T CA 1.298 63.137 62.100 -0.435 0.000 1.151 84 T CB -0.355 68.158 68.868 -0.592 0.000 0.862 84 T HN 0.265 nan 8.240 nan 0.000 0.438 85 F N 0.631 120.540 119.950 -0.069 0.000 2.732 85 F HA 0.436 4.962 4.527 -0.002 0.000 0.303 85 F C 2.173 178.013 175.800 0.067 0.000 1.110 85 F CA -0.333 57.653 58.000 -0.024 0.000 1.355 85 F CB -0.252 38.709 39.000 -0.065 0.000 1.081 85 F HN 0.105 nan 8.300 nan 0.000 0.565 86 A N 0.523 123.481 122.820 0.231 0.000 1.883 86 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 86 A C 2.352 180.030 177.584 0.156 0.000 1.186 86 A CA 2.551 54.764 52.037 0.293 0.000 0.624 86 A CB -1.291 17.871 19.000 0.270 0.000 0.822 86 A HN 0.392 nan 8.150 nan 0.000 0.444 87 T N -1.981 112.632 114.554 0.098 0.000 2.867 87 T HA -0.060 4.289 4.350 -0.002 0.000 0.268 87 T C 1.681 176.446 174.700 0.108 0.000 1.057 87 T CA 1.309 63.452 62.100 0.071 0.000 1.136 87 T CB -0.311 68.580 68.868 0.038 0.000 0.874 87 T HN 0.101 nan 8.240 nan 0.000 0.466 88 L N 1.587 122.909 121.223 0.165 0.000 2.027 88 L HA 0.087 4.426 4.340 -0.002 0.000 0.206 88 L C 2.936 179.969 176.870 0.273 0.000 1.074 88 L CA 1.427 56.418 54.840 0.252 0.000 0.745 88 L CB -1.313 40.928 42.059 0.302 0.000 0.898 88 L HN 0.376 nan 8.230 nan 0.000 0.433 89 S N -0.702 115.118 115.700 0.200 0.000 2.365 89 S HA -0.252 4.216 4.470 -0.002 0.000 0.225 89 S C 1.894 176.551 174.600 0.095 0.000 1.039 89 S CA 1.789 60.101 58.200 0.186 0.000 1.033 89 S CB -0.190 63.120 63.200 0.183 0.000 0.887 89 S HN 0.558 nan 8.310 nan 0.000 0.447 90 E N 0.181 120.402 120.200 0.035 0.000 2.085 90 E HA -0.159 4.190 4.350 -0.002 0.000 0.194 90 E C 2.124 178.696 176.600 -0.047 0.000 0.994 90 E CA 1.375 57.756 56.400 -0.032 0.000 0.801 90 E CB -0.301 29.392 29.700 -0.012 0.000 0.743 90 E HN 0.453 nan 8.360 nan 0.000 0.453 91 L N 0.469 121.703 121.223 0.017 0.000 2.017 91 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 91 L C 2.068 178.882 176.870 -0.093 0.000 1.073 91 L CA 1.953 56.774 54.840 -0.033 0.000 0.745 91 L CB -0.319 41.740 42.059 -0.001 0.000 0.894 91 L HN 0.090 nan 8.230 nan 0.000 0.432 92 H N -1.902 117.160 119.070 -0.013 0.000 2.387 92 H HA -0.214 4.340 4.556 -0.003 0.000 0.299 92 H C 2.360 177.619 175.328 -0.114 0.000 1.099 92 H CA 1.917 58.002 56.048 0.061 0.000 1.315 92 H CB -0.662 29.334 29.762 0.390 0.000 1.380 92 H HN 0.582 nan 8.280 nan 0.000 0.513 93 C N 0.531 119.614 119.300 -0.363 0.000 2.762 93 C HA -0.121 4.338 4.460 -0.002 0.000 0.288 93 C C 2.340 177.126 174.990 -0.340 0.000 1.272 93 C CA 1.298 59.851 59.018 -0.775 0.000 1.729 93 C CB -0.579 26.490 27.740 -1.118 0.000 2.135 93 C HN 0.569 nan 8.230 nan 0.000 0.482 94 D N -0.016 120.234 120.400 -0.249 0.000 2.178 94 D HA -0.065 4.574 4.640 -0.002 0.000 0.202 94 D C 2.132 178.261 176.300 -0.285 0.000 0.974 94 D CA 1.332 55.243 54.000 -0.148 0.000 0.841 94 D CB -0.251 40.535 40.800 -0.023 0.000 0.953 94 D HN 0.525 nan 8.370 nan 0.000 0.478 95 K N -0.530 119.669 120.400 -0.335 0.000 2.240 95 K HA 0.257 4.576 4.320 -0.002 0.000 0.202 95 K C 2.073 178.355 176.600 -0.531 0.000 1.053 95 K CA 0.052 56.126 56.287 -0.355 0.000 0.973 95 K CB 0.355 32.748 32.500 -0.179 0.000 0.924 95 K HN -0.032 nan 8.250 nan 0.000 0.477 96 L N 0.154 121.121 121.223 -0.426 0.000 2.270 96 L HA 0.053 4.392 4.340 -0.002 0.000 0.210 96 L C -0.264 176.489 176.870 -0.196 0.000 1.104 96 L CA 0.232 54.898 54.840 -0.290 0.000 0.804 96 L CB -0.521 41.368 42.059 -0.283 0.000 0.937 96 L HN 0.401 nan 8.230 nan 0.000 0.450 97 H N -0.735 118.353 119.070 0.031 0.000 2.748 97 H HA -0.099 4.455 4.556 -0.002 0.000 0.322 97 H C -0.342 175.092 175.328 0.176 0.000 1.208 97 H CA 0.108 56.213 56.048 0.095 0.000 1.151 97 H CB -2.138 27.684 29.762 0.099 0.000 1.505 97 H HN 0.082 nan 8.280 nan 0.000 0.429 98 V N 1.640 121.660 119.914 0.176 0.000 2.385 98 V HA 0.032 4.151 4.120 -0.002 0.000 0.269 98 V C 0.996 177.096 176.094 0.010 0.000 1.043 98 V CA -0.522 61.737 62.300 -0.069 0.000 0.906 98 V CB 1.671 33.331 31.823 -0.271 0.000 0.995 98 V HN 0.329 nan 8.190 nan 0.000 0.467 99 D N 7.588 128.004 120.400 0.026 0.000 2.450 99 D HA 0.078 4.717 4.640 -0.002 0.000 0.247 99 D C -1.548 174.486 176.300 -0.444 0.000 1.162 99 D CA -1.640 52.306 54.000 -0.089 0.000 0.879 99 D CB 1.783 42.605 40.800 0.036 0.000 1.163 99 D HN 0.233 nan 8.370 nan 0.000 0.472 100 P HA -0.132 nan 4.420 nan 0.000 0.223 100 P C 0.902 177.930 177.300 -0.454 0.000 1.144 100 P CA 0.740 63.393 63.100 -0.746 0.000 0.783 100 P CB 0.278 31.673 31.700 -0.508 0.000 0.771 101 E N 0.386 120.419 120.200 -0.278 0.000 2.160 101 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 101 E C 1.525 178.034 176.600 -0.151 0.000 0.991 101 E CA 1.561 57.877 56.400 -0.139 0.000 0.810 101 E CB -1.135 28.531 29.700 -0.056 0.000 0.742 101 E HN 0.276 nan 8.360 nan 0.000 0.466 102 N N -1.084 117.462 118.700 -0.256 0.000 2.149 102 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 102 N C 1.241 176.668 175.510 -0.139 0.000 1.019 102 N CA 1.403 54.324 53.050 -0.215 0.000 0.857 102 N CB -0.236 38.071 38.487 -0.300 0.000 0.997 102 N HN 0.158 nan 8.380 nan 0.000 0.426 103 F N 1.309 121.218 119.950 -0.067 0.000 2.171 103 F HA -0.044 4.482 4.527 -0.001 0.000 0.300 103 F C 2.161 177.926 175.800 -0.059 0.000 1.090 103 F CA 0.816 58.766 58.000 -0.084 0.000 1.293 103 F CB -0.544 38.375 39.000 -0.134 0.000 1.013 103 F HN 0.050 nan 8.300 nan 0.000 0.486 104 R N 0.443 120.991 120.500 0.081 0.000 2.090 104 R HA -0.011 4.328 4.340 -0.002 0.000 0.228 104 R C 2.177 178.479 176.300 0.004 0.000 1.110 104 R CA 1.055 57.180 56.100 0.042 0.000 0.973 104 R CB -1.077 29.232 30.300 0.015 0.000 0.869 104 R HN 0.324 nan 8.270 nan 0.000 0.440 105 L N 1.044 122.231 121.223 -0.061 0.000 2.017 105 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 105 L C 2.556 179.420 176.870 -0.010 0.000 1.073 105 L CA 0.866 55.617 54.840 -0.149 0.000 0.745 105 L CB -0.553 41.286 42.059 -0.367 0.000 0.894 105 L HN 0.122 nan 8.230 nan 0.000 0.432 106 L N 0.424 121.663 121.223 0.027 0.000 2.079 106 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 106 L C 2.349 179.236 176.870 0.028 0.000 1.081 106 L CA 2.098 56.967 54.840 0.048 0.000 0.752 106 L CB -1.083 41.017 42.059 0.069 0.000 0.896 106 L HN 0.151 nan 8.230 nan 0.000 0.433 107 G N -0.712 108.117 108.800 0.049 0.000 2.446 107 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.217 107 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.217 107 G C 1.456 176.397 174.900 0.069 0.000 1.168 107 G CA 0.888 46.026 45.100 0.064 0.000 0.771 107 G HN 0.461 nan 8.290 nan 0.000 0.551 108 N N 0.277 119.019 118.700 0.071 0.000 2.142 108 N HA -0.084 4.655 4.740 -0.002 0.000 0.186 108 N C 2.335 177.891 175.510 0.077 0.000 1.023 108 N CA 1.031 54.133 53.050 0.087 0.000 0.852 108 N CB -0.503 38.038 38.487 0.090 0.000 0.998 108 N HN 0.202 nan 8.380 nan 0.000 0.424 109 V N 1.458 121.418 119.914 0.076 0.000 2.307 109 V HA -0.168 3.950 4.120 -0.002 0.000 0.245 109 V C 2.391 178.472 176.094 -0.022 0.000 1.045 109 V CA 1.021 63.348 62.300 0.044 0.000 1.024 109 V CB -0.557 31.309 31.823 0.071 0.000 0.651 109 V HN 0.192 nan 8.190 nan 0.000 0.449 110 L N 0.048 121.250 121.223 -0.035 0.000 2.042 110 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 110 L C 2.342 179.152 176.870 -0.099 0.000 1.076 110 L CA 1.938 56.723 54.840 -0.091 0.000 0.749 110 L CB -0.536 41.438 42.059 -0.143 0.000 0.893 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.121 118.777 119.914 -0.028 0.000 2.407 111 V HA -0.349 3.770 4.120 -0.002 0.000 0.248 111 V C 2.590 178.591 176.094 -0.155 0.000 1.055 111 V CA 1.887 64.168 62.300 -0.032 0.000 1.049 111 V CB -0.764 31.156 31.823 0.162 0.000 0.662 111 V HN 0.675 nan 8.190 nan 0.000 0.455 112 C N -0.984 118.275 119.300 -0.069 0.000 2.440 112 C HA -0.068 4.391 4.460 -0.002 0.000 0.278 112 C C 2.725 177.652 174.990 -0.105 0.000 1.295 112 C CA 0.522 59.500 59.018 -0.066 0.000 1.738 112 C CB -0.767 26.958 27.740 -0.025 0.000 1.987 112 C HN 0.436 nan 8.230 nan 0.000 0.492 113 V N 1.082 120.918 119.914 -0.130 0.000 2.343 113 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 113 V C 2.354 178.323 176.094 -0.209 0.000 1.051 113 V CA 1.824 64.046 62.300 -0.131 0.000 1.036 113 V CB -0.550 31.162 31.823 -0.185 0.000 0.654 113 V HN 0.558 nan 8.190 nan 0.000 0.451 114 L N -0.133 120.871 121.223 -0.366 0.000 2.093 114 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 114 L C 2.709 179.267 176.870 -0.520 0.000 1.085 114 L CA 1.466 56.025 54.840 -0.468 0.000 0.755 114 L CB -0.791 40.797 42.059 -0.786 0.000 0.904 114 L HN 0.366 nan 8.230 nan 0.000 0.435 115 A N -1.008 121.405 122.820 -0.678 0.000 1.898 115 A HA -0.269 4.050 4.320 -0.002 0.000 0.216 115 A C 2.239 179.826 177.584 0.004 0.000 1.181 115 A CA 1.539 53.396 52.037 -0.301 0.000 0.620 115 A CB -0.967 17.983 19.000 -0.082 0.000 0.819 115 A HN 0.487 nan 8.150 nan 0.000 0.442 116 H N -1.260 117.771 119.070 -0.066 0.000 2.319 116 H HA -0.203 4.352 4.556 -0.002 0.000 0.297 116 H C 2.054 177.378 175.328 -0.007 0.000 1.097 116 H CA 2.119 58.169 56.048 0.003 0.000 1.285 116 H CB -0.137 29.660 29.762 0.058 0.000 1.368 116 H HN 0.732 nan 8.280 nan 0.000 0.495 117 H N -1.412 117.505 119.070 -0.256 0.000 2.333 117 H HA -0.085 4.469 4.556 -0.003 0.000 0.302 117 H C 1.691 176.680 175.328 -0.565 0.000 1.075 117 H CA 1.067 56.821 56.048 -0.491 0.000 1.348 117 H CB -0.007 29.386 29.762 -0.617 0.000 1.393 117 H HN 0.335 nan 8.280 nan 0.000 0.509 118 F N 0.627 120.579 119.950 0.004 0.000 2.776 118 F HA 0.146 4.671 4.527 -0.003 0.000 0.300 118 F C 1.903 177.729 175.800 0.043 0.000 1.116 118 F CA 0.347 58.365 58.000 0.031 0.000 1.375 118 F CB 0.140 39.193 39.000 0.089 0.000 1.109 118 F HN 0.239 nan 8.300 nan 0.000 0.585 119 G N 1.652 110.530 108.800 0.131 0.000 2.652 119 G HA2 -0.484 3.474 3.960 -0.002 0.000 0.318 119 G HA3 -0.484 3.474 3.960 -0.002 0.000 0.318 119 G C 1.478 176.488 174.900 0.184 0.000 1.295 119 G CA 0.698 45.863 45.100 0.108 0.000 0.999 119 G HN 0.320 nan 8.290 nan 0.000 0.548 120 K N 1.670 122.150 120.400 0.134 0.000 2.362 120 K HA -0.117 4.202 4.320 -0.002 0.000 0.202 120 K C 2.085 178.771 176.600 0.144 0.000 1.045 120 K CA 2.525 58.886 56.287 0.123 0.000 0.936 120 K CB -0.336 32.212 32.500 0.080 0.000 0.747 120 K HN 0.746 nan 8.250 nan 0.000 0.467 121 E N -0.634 119.683 120.200 0.195 0.000 2.358 121 E HA -0.067 4.281 4.350 -0.002 0.000 0.195 121 E C -0.307 176.413 176.600 0.199 0.000 1.010 121 E CA -0.024 56.488 56.400 0.187 0.000 0.856 121 E CB 0.016 29.866 29.700 0.250 0.000 0.795 121 E HN 0.234 nan 8.360 nan 0.000 0.504 122 F N 2.436 122.445 119.950 0.098 0.000 2.573 122 F HA 0.085 4.611 4.527 -0.002 0.000 0.349 122 F C 0.290 176.130 175.800 0.067 0.000 1.213 122 F CA -0.413 57.628 58.000 0.070 0.000 1.300 122 F CB -0.250 38.806 39.000 0.094 0.000 1.661 122 F HN -0.206 nan 8.300 nan 0.000 0.616 123 T N 1.694 116.205 114.554 -0.071 0.000 2.856 123 T HA 0.168 4.517 4.350 -0.002 0.000 0.306 123 T C -1.550 173.061 174.700 -0.149 0.000 1.062 123 T CA -1.406 60.654 62.100 -0.066 0.000 1.083 123 T CB 1.080 69.924 68.868 -0.040 0.000 0.984 123 T HN 0.171 nan 8.240 nan 0.000 0.542 124 P HA -0.075 nan 4.420 nan 0.000 0.215 124 P C -1.437 175.810 177.300 -0.089 0.000 1.163 124 P CA 1.529 64.597 63.100 -0.054 0.000 0.894 124 P CB -1.268 30.425 31.700 -0.012 0.000 0.791 125 P HA -0.073 nan 4.420 nan 0.000 0.218 125 P C 1.600 178.828 177.300 -0.119 0.000 1.149 125 P CA 0.926 63.980 63.100 -0.077 0.000 0.817 125 P CB -0.374 31.293 31.700 -0.055 0.000 0.785 126 V N -0.129 119.664 119.914 -0.201 0.000 2.453 126 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 126 V C 2.702 178.596 176.094 -0.333 0.000 1.048 126 V CA 1.645 63.798 62.300 -0.245 0.000 1.049 126 V CB -1.088 30.549 31.823 -0.310 0.000 0.672 126 V HN 0.181 nan 8.190 nan 0.000 0.457 127 Q N 0.298 119.757 119.800 -0.569 0.000 2.084 127 Q HA -0.219 4.119 4.340 -0.002 0.000 0.202 127 Q C 2.232 178.220 176.000 -0.019 0.000 0.978 127 Q CA 2.069 57.641 55.803 -0.384 0.000 0.844 127 Q CB -0.256 28.369 28.738 -0.188 0.000 0.898 127 Q HN 0.606 nan 8.270 nan 0.000 0.426 128 A N 0.732 123.527 122.820 -0.042 0.000 1.972 128 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 128 A C 2.247 179.836 177.584 0.008 0.000 1.169 128 A CA 1.635 53.676 52.037 0.007 0.000 0.635 128 A CB -0.809 18.188 19.000 -0.005 0.000 0.810 128 A HN 0.573 nan 8.150 nan 0.000 0.446 129 A N -1.415 121.389 122.820 -0.027 0.000 1.873 129 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 129 A C 2.075 179.613 177.584 -0.076 0.000 1.186 129 A CA 1.492 53.480 52.037 -0.082 0.000 0.616 129 A CB -0.812 18.102 19.000 -0.144 0.000 0.823 129 A HN 0.547 nan 8.150 nan 0.000 0.442 130 Y N 0.356 120.671 120.300 0.026 0.000 2.274 130 Y HA -0.214 4.335 4.550 -0.002 0.000 0.290 130 Y C 2.851 178.825 175.900 0.123 0.000 1.145 130 Y CA 1.702 59.877 58.100 0.127 0.000 1.203 130 Y CB -0.080 38.556 38.460 0.293 0.000 0.984 130 Y HN 0.317 nan 8.280 nan 0.000 0.533 131 Q N 0.522 120.458 119.800 0.227 0.000 2.061 131 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 131 Q C 2.084 178.143 176.000 0.098 0.000 0.984 131 Q CA 1.551 57.449 55.803 0.158 0.000 0.846 131 Q CB -0.398 28.412 28.738 0.120 0.000 0.902 131 Q HN 0.484 nan 8.270 nan 0.000 0.421 132 K N -0.054 120.379 120.400 0.054 0.000 2.097 132 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 132 K C 2.216 178.814 176.600 -0.002 0.000 1.049 132 K CA 1.223 57.520 56.287 0.017 0.000 0.933 132 K CB -0.070 32.423 32.500 -0.012 0.000 0.717 132 K HN -0.015 nan 8.250 nan 0.000 0.442 133 V N 1.206 121.109 119.914 -0.018 0.000 2.270 133 V HA -0.228 3.891 4.120 -0.002 0.000 0.245 133 V C 2.362 178.474 176.094 0.030 0.000 1.043 133 V CA 1.887 64.154 62.300 -0.055 0.000 1.014 133 V CB -0.527 31.198 31.823 -0.163 0.000 0.645 133 V HN 0.254 nan 8.190 nan 0.000 0.447 134 V N -0.407 119.600 119.914 0.155 0.000 2.407 134 V HA -0.177 3.941 4.120 -0.002 0.000 0.248 134 V C 2.450 178.601 176.094 0.095 0.000 1.055 134 V CA 2.021 64.441 62.300 0.201 0.000 1.049 134 V CB -1.426 30.533 31.823 0.227 0.000 0.662 134 V HN 0.388 nan 8.190 nan 0.000 0.455 135 A N 1.414 124.274 122.820 0.066 0.000 1.873 135 A HA 0.088 4.407 4.320 -0.002 0.000 0.215 135 A C 2.446 180.032 177.584 0.003 0.000 1.186 135 A CA 1.938 53.997 52.037 0.037 0.000 0.616 135 A CB -1.581 17.442 19.000 0.038 0.000 0.823 135 A HN 0.713 nan 8.150 nan 0.000 0.442 136 G N -0.510 108.282 108.800 -0.014 0.000 2.440 136 G HA2 -0.143 3.815 3.960 -0.002 0.000 0.218 136 G HA3 -0.143 3.815 3.960 -0.002 0.000 0.218 136 G C 1.514 176.369 174.900 -0.075 0.000 1.154 136 G CA 1.363 46.439 45.100 -0.040 0.000 0.767 136 G HN 0.323 nan 8.290 nan 0.000 0.552 137 V N 1.457 121.305 119.914 -0.110 0.000 2.307 137 V HA -0.089 4.029 4.120 -0.002 0.000 0.245 137 V C 3.324 179.242 176.094 -0.294 0.000 1.045 137 V CA 1.968 64.114 62.300 -0.257 0.000 1.024 137 V CB -0.846 30.806 31.823 -0.284 0.000 0.651 137 V HN 0.475 nan 8.190 nan 0.000 0.449 138 A N 0.313 123.054 122.820 -0.132 0.000 1.933 138 A HA -0.276 4.042 4.320 -0.002 0.000 0.218 138 A C 2.028 179.586 177.584 -0.042 0.000 1.175 138 A CA 2.311 54.307 52.037 -0.068 0.000 0.628 138 A CB -0.877 18.166 19.000 0.072 0.000 0.814 138 A HN 0.709 nan 8.150 nan 0.000 0.444 139 N N 0.099 118.782 118.700 -0.028 0.000 2.084 139 N HA -0.089 4.649 4.740 -0.002 0.000 0.190 139 N C 1.981 177.505 175.510 0.024 0.000 1.030 139 N CA 1.118 54.173 53.050 0.009 0.000 0.849 139 N CB -0.275 38.218 38.487 0.010 0.000 1.012 139 N HN 0.493 nan 8.380 nan 0.000 0.423 140 A N 1.131 123.930 122.820 -0.036 0.000 1.933 140 A HA -0.073 4.245 4.320 -0.002 0.000 0.218 140 A C 2.086 179.718 177.584 0.080 0.000 1.175 140 A CA 1.021 53.063 52.037 0.008 0.000 0.628 140 A CB -0.646 18.369 19.000 0.025 0.000 0.814 140 A HN 0.219 nan 8.150 nan 0.000 0.444 141 L N -1.270 119.835 121.223 -0.196 0.000 2.376 141 L HA -0.081 4.257 4.340 -0.002 0.000 0.219 141 L C 2.594 179.507 176.870 0.072 0.000 1.133 141 L CA 0.738 55.389 54.840 -0.314 0.000 0.816 141 L CB -0.136 41.248 42.059 -1.125 0.000 0.933 141 L HN 0.459 nan 8.230 nan 0.000 0.449 142 A N -1.271 121.637 122.820 0.146 0.000 2.252 142 A HA -0.083 4.235 4.320 -0.002 0.000 0.213 142 A C 1.873 179.627 177.584 0.284 0.000 1.188 142 A CA 0.440 52.581 52.037 0.174 0.000 0.863 142 A CB -0.579 18.427 19.000 0.011 0.000 0.893 142 A HN 0.618 nan 8.150 nan 0.000 0.495 143 H N 0.116 119.285 119.070 0.166 0.000 2.390 143 H HA -0.045 4.510 4.556 -0.002 0.000 0.298 143 H C 1.093 176.534 175.328 0.189 0.000 1.106 143 H CA 1.997 58.131 56.048 0.144 0.000 1.297 143 H CB 0.078 29.896 29.762 0.092 0.000 1.375 143 H HN 0.167 nan 8.280 nan 0.000 0.509 144 K N 0.477 120.717 120.400 -0.267 0.000 2.417 144 K HA 0.039 4.357 4.320 -0.002 0.000 0.196 144 K C -0.610 176.052 176.600 0.104 0.000 1.023 144 K CA -0.175 55.990 56.287 -0.203 0.000 1.122 144 K CB -0.031 32.297 32.500 -0.286 0.000 0.850 144 K HN 0.402 nan 8.250 nan 0.000 0.521 145 Y N 1.354 121.688 120.300 0.057 0.000 2.397 145 Y HA -0.009 4.539 4.550 -0.003 0.000 0.335 145 Y C 1.128 177.106 175.900 0.131 0.000 1.213 145 Y CA 0.145 58.296 58.100 0.085 0.000 1.391 145 Y CB 0.579 39.076 38.460 0.062 0.000 1.293 145 Y HN 0.282 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.143 119.070 0.122 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.076 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496