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 1til_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMSLAIDLEV KQDVLIVRLS GELDHHTAEE LREQVTDVLE NRAIRHIVLN DATA SEQUENCE LGQLTFMDAS GLGVILGRYK QIKNVGGQMV VCAVSPAVKR LFDMSGLFKI DATA SEQUENCE IRVEADEQFA LQALGVA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.347 175.328 0.032 0.000 0.993 0 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 0 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 1 M N 1.889 121.533 119.600 0.073 0.000 2.465 1 M HA 0.475 4.955 4.480 0.000 0.000 0.316 1 M C 1.120 177.480 176.300 0.099 0.000 1.121 1 M CA 0.403 55.767 55.300 0.107 0.000 0.934 1 M CB 2.146 34.858 32.600 0.185 0.000 1.692 1 M HN 1.534 nan 8.290 nan 0.000 0.444 2 S N 0.344 116.081 115.700 0.061 0.000 3.225 2 S HA -0.190 4.280 4.470 0.000 0.000 0.308 2 S C -0.337 174.299 174.600 0.060 0.000 1.270 2 S CA 1.113 59.344 58.200 0.050 0.000 1.011 2 S CB -1.908 61.317 63.200 0.042 0.000 1.138 2 S HN 0.763 nan 8.310 nan 0.000 0.661 3 L N 0.249 121.506 121.223 0.057 0.000 2.528 3 L HA 0.797 5.137 4.340 0.000 0.000 0.267 3 L C -0.395 176.496 176.870 0.036 0.000 0.961 3 L CA 0.016 54.887 54.840 0.052 0.000 0.866 3 L CB 1.365 43.460 42.059 0.059 0.000 1.248 3 L HN 0.576 nan 8.230 nan 0.000 0.404 4 A N 6.293 129.132 122.820 0.032 0.000 2.274 4 A HA 0.792 5.112 4.320 0.000 0.000 0.309 4 A C -0.560 177.039 177.584 0.025 0.000 1.226 4 A CA -0.394 51.658 52.037 0.025 0.000 0.853 4 A CB 0.266 19.280 19.000 0.023 0.000 1.146 4 A HN 0.664 nan 8.150 nan 0.000 0.518 5 I N 2.134 122.716 120.570 0.021 0.000 2.354 5 I HA 0.274 4.444 4.170 0.000 0.000 0.292 5 I C -0.797 175.332 176.117 0.020 0.000 0.989 5 I CA -0.464 60.849 61.300 0.022 0.000 1.188 5 I CB 1.833 39.844 38.000 0.017 0.000 1.342 5 I HN 0.609 nan 8.210 nan 0.000 0.457 6 D N 7.895 128.309 120.400 0.024 0.000 2.453 6 D HA 0.478 5.118 4.640 0.000 0.000 0.238 6 D C -1.051 175.264 176.300 0.024 0.000 1.088 6 D CA -0.208 53.805 54.000 0.022 0.000 0.854 6 D CB 0.938 41.752 40.800 0.023 0.000 1.076 6 D HN 0.324 nan 8.370 nan 0.000 0.533 7 L N 3.106 124.342 121.223 0.021 0.000 2.317 7 L HA 0.588 4.928 4.340 0.000 0.000 0.281 7 L C 0.053 176.936 176.870 0.021 0.000 1.024 7 L CA -0.731 54.122 54.840 0.022 0.000 0.810 7 L CB 1.777 43.847 42.059 0.019 0.000 1.240 7 L HN 0.387 nan 8.230 nan 0.000 0.427 8 E N 2.621 122.835 120.200 0.024 0.000 2.291 8 E HA 0.441 4.791 4.350 0.000 0.000 0.276 8 E C -1.894 174.720 176.600 0.024 0.000 0.896 8 E CA -0.593 55.820 56.400 0.022 0.000 0.774 8 E CB 2.554 32.268 29.700 0.023 0.000 1.227 8 E HN 0.309 nan 8.360 nan 0.000 0.413 9 V N 4.435 124.362 119.914 0.020 0.000 2.394 9 V HA 0.426 4.546 4.120 0.000 0.000 0.282 9 V C -0.254 175.853 176.094 0.021 0.000 1.031 9 V CA -0.561 61.752 62.300 0.021 0.000 0.881 9 V CB 1.428 33.259 31.823 0.015 0.000 0.982 9 V HN 0.568 nan 8.190 nan 0.000 0.451 10 K N 3.563 123.980 120.400 0.027 0.000 2.450 10 K HA 0.388 4.708 4.320 0.000 0.000 0.257 10 K C -0.484 176.134 176.600 0.030 0.000 0.953 10 K CA -0.685 55.618 56.287 0.027 0.000 0.844 10 K CB 1.762 34.280 32.500 0.030 0.000 1.103 10 K HN 0.671 nan 8.250 nan 0.000 0.429 11 Q N 3.374 123.187 119.800 0.022 0.000 2.412 11 Q HA -0.274 4.066 4.340 0.000 0.000 0.243 11 Q C 0.071 176.088 176.000 0.029 0.000 1.227 11 Q CA 1.412 57.228 55.803 0.021 0.000 0.866 11 Q CB -0.800 27.950 28.738 0.020 0.000 0.982 11 Q HN 0.940 nan 8.270 nan 0.000 0.309 12 D N -1.774 118.635 120.400 0.016 0.000 3.028 12 D HA -0.195 4.445 4.640 0.000 0.000 0.207 12 D C -1.142 175.174 176.300 0.026 0.000 1.100 12 D CA 1.086 55.087 54.000 0.002 0.000 0.995 12 D CB -1.174 39.620 40.800 -0.010 0.000 1.108 12 D HN 0.229 nan 8.370 nan 0.000 0.421 13 V N 1.042 120.992 119.914 0.059 0.000 2.577 13 V HA 0.533 4.653 4.120 0.000 0.000 0.303 13 V C -0.124 176.005 176.094 0.059 0.000 1.042 13 V CA -1.036 61.320 62.300 0.093 0.000 0.872 13 V CB 1.559 33.455 31.823 0.122 0.000 0.998 13 V HN 0.284 nan 8.190 nan 0.000 0.423 14 L N 6.910 128.167 121.223 0.056 0.000 2.275 14 L HA 0.630 4.971 4.340 0.000 0.000 0.288 14 L C -0.502 176.399 176.870 0.052 0.000 1.046 14 L CA 0.218 55.083 54.840 0.043 0.000 0.805 14 L CB 0.963 43.041 42.059 0.032 0.000 1.193 14 L HN 0.536 nan 8.230 nan 0.000 0.426 15 I N 6.134 126.731 120.570 0.045 0.000 2.312 15 I HA 0.333 4.503 4.170 0.000 0.000 0.290 15 I C -0.731 175.413 176.117 0.044 0.000 1.008 15 I CA -0.738 60.591 61.300 0.048 0.000 1.226 15 I CB 1.585 39.611 38.000 0.044 0.000 1.371 15 I HN 0.282 nan 8.210 nan 0.000 0.468 16 V N 7.450 127.395 119.914 0.051 0.000 2.357 16 V HA 0.407 4.527 4.120 0.000 0.000 0.284 16 V C 0.084 176.209 176.094 0.051 0.000 1.018 16 V CA -0.662 61.667 62.300 0.049 0.000 0.841 16 V CB 1.272 33.128 31.823 0.054 0.000 0.991 16 V HN 0.654 nan 8.190 nan 0.000 0.437 17 R N 5.512 126.037 120.500 0.042 0.000 2.265 17 R HA 0.637 4.977 4.340 0.000 0.000 0.328 17 R C -1.099 175.224 176.300 0.038 0.000 0.969 17 R CA -0.525 55.598 56.100 0.040 0.000 0.832 17 R CB 1.499 31.819 30.300 0.034 0.000 1.139 17 R HN 0.576 nan 8.270 nan 0.000 0.457 18 L N 1.324 122.571 121.223 0.041 0.000 2.322 18 L HA 0.467 4.807 4.340 0.000 0.000 0.279 18 L C 0.225 177.116 176.870 0.034 0.000 1.036 18 L CA -0.584 54.280 54.840 0.039 0.000 0.807 18 L CB 1.926 44.013 42.059 0.047 0.000 1.226 18 L HN 0.507 nan 8.230 nan 0.000 0.433 19 S N 1.343 117.063 115.700 0.034 0.000 2.737 19 S HA 0.799 5.269 4.470 0.000 0.000 0.269 19 S C -0.287 174.336 174.600 0.038 0.000 1.150 19 S CA 0.263 58.482 58.200 0.031 0.000 1.077 19 S CB 1.019 64.234 63.200 0.025 0.000 1.075 19 S HN 1.075 nan 8.310 nan 0.000 0.476 20 G N 3.881 112.709 108.800 0.046 0.000 2.247 20 G HA2 0.091 4.051 3.960 0.000 0.000 0.229 20 G HA3 0.091 4.051 3.960 0.000 0.000 0.229 20 G C -1.818 173.137 174.900 0.092 0.000 1.345 20 G CA -0.732 44.402 45.100 0.058 0.000 1.100 20 G HN 0.630 nan 8.290 nan 0.000 0.473 21 E N -0.339 119.930 120.200 0.116 0.000 2.191 21 E HA 0.584 4.934 4.350 0.000 0.000 0.274 21 E C -1.207 175.515 176.600 0.203 0.000 0.948 21 E CA -0.809 55.716 56.400 0.208 0.000 0.802 21 E CB 2.757 32.565 29.700 0.181 0.000 1.137 21 E HN 0.457 nan 8.360 nan 0.000 0.397 22 L N 3.371 124.739 121.223 0.241 0.000 2.345 22 L HA 0.333 4.673 4.340 0.000 0.000 0.274 22 L C -1.495 175.498 176.870 0.206 0.000 0.999 22 L CA -0.208 54.730 54.840 0.164 0.000 0.849 22 L CB 0.684 42.792 42.059 0.082 0.000 1.220 22 L HN 0.573 nan 8.230 nan 0.000 0.422 23 D N 0.372 120.905 120.400 0.222 0.000 2.636 23 D HA 0.214 4.854 4.640 0.000 0.000 0.275 23 D C 1.029 177.456 176.300 0.211 0.000 1.130 23 D CA -0.347 53.803 54.000 0.250 0.000 1.031 23 D CB 0.314 41.307 40.800 0.323 0.000 1.451 23 D HN 0.486 nan 8.370 nan 0.000 0.505 24 H N -0.191 118.962 119.070 0.138 0.000 2.266 24 H HA -0.404 4.152 4.556 0.000 0.000 0.286 24 H C 1.532 176.937 175.328 0.129 0.000 1.102 24 H CA 2.837 58.954 56.048 0.115 0.000 1.182 24 H CB -0.332 29.494 29.762 0.106 0.000 1.345 24 H HN 0.702 nan 8.280 nan 0.000 0.485 25 H N -0.281 118.587 119.070 -0.335 0.000 2.265 25 H HA -0.142 4.414 4.556 0.000 0.000 0.293 25 H C 2.565 177.792 175.328 -0.168 0.000 1.089 25 H CA 3.049 58.888 56.048 -0.349 0.000 1.244 25 H CB -0.728 28.953 29.762 -0.134 0.000 1.355 25 H HN 0.357 nan 8.280 nan 0.000 0.485 26 T N -0.753 113.795 114.554 -0.009 0.000 2.915 26 T HA -0.008 4.342 4.350 0.000 0.000 0.269 26 T C 2.046 176.713 174.700 -0.056 0.000 1.071 26 T CA 1.037 63.105 62.100 -0.054 0.000 1.132 26 T CB -0.683 68.245 68.868 0.100 0.000 0.878 26 T HN 0.558 nan 8.240 nan 0.000 0.479 27 A N 1.145 123.958 122.820 -0.012 0.000 2.015 27 A HA -0.045 4.275 4.320 0.000 0.000 0.219 27 A C 2.247 179.817 177.584 -0.024 0.000 1.163 27 A CA 1.243 53.287 52.037 0.013 0.000 0.646 27 A CB -0.318 18.722 19.000 0.066 0.000 0.806 27 A HN 0.421 nan 8.150 nan 0.000 0.448 28 E N -0.049 120.095 120.200 -0.093 0.000 2.051 28 E HA -0.205 4.145 4.350 0.000 0.000 0.192 28 E C 1.913 178.460 176.600 -0.089 0.000 0.991 28 E CA 1.544 57.888 56.400 -0.094 0.000 0.799 28 E CB -0.401 29.199 29.700 -0.167 0.000 0.748 28 E HN 0.729 nan 8.360 nan 0.000 0.449 29 E N 0.975 121.095 120.200 -0.133 0.000 2.153 29 E HA -0.154 4.196 4.350 0.000 0.000 0.194 29 E C 1.955 178.527 176.600 -0.047 0.000 0.988 29 E CA 0.485 56.825 56.400 -0.100 0.000 0.811 29 E CB -0.273 29.352 29.700 -0.126 0.000 0.746 29 E HN 0.155 nan 8.360 nan 0.000 0.466 30 L N 0.589 121.794 121.223 -0.030 0.000 2.044 30 L HA 0.011 4.351 4.340 0.000 0.000 0.205 30 L C 2.423 179.296 176.870 0.006 0.000 1.075 30 L CA 1.845 56.684 54.840 -0.001 0.000 0.747 30 L CB -0.615 41.456 42.059 0.019 0.000 0.903 30 L HN 0.060 nan 8.230 nan 0.000 0.435 31 R N -0.421 120.082 120.500 0.006 0.000 2.083 31 R HA -0.191 4.149 4.340 0.000 0.000 0.237 31 R C 2.147 178.449 176.300 0.004 0.000 1.137 31 R CA 1.996 58.103 56.100 0.013 0.000 0.951 31 R CB -0.178 30.132 30.300 0.017 0.000 0.851 31 R HN 0.550 nan 8.270 nan 0.000 0.434 32 E N 0.158 120.353 120.200 -0.007 0.000 2.012 32 E HA -0.256 4.094 4.350 0.000 0.000 0.197 32 E C 2.199 178.795 176.600 -0.006 0.000 1.007 32 E CA 1.516 57.910 56.400 -0.009 0.000 0.816 32 E CB -0.155 29.534 29.700 -0.019 0.000 0.762 32 E HN 0.425 nan 8.360 nan 0.000 0.451 33 Q N 0.253 120.049 119.800 -0.007 0.000 2.173 33 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 33 Q C 2.320 178.322 176.000 0.003 0.000 0.989 33 Q CA 1.552 57.354 55.803 -0.002 0.000 0.872 33 Q CB -0.058 28.679 28.738 -0.002 0.000 0.909 33 Q HN 0.166 nan 8.270 nan 0.000 0.420 34 V N 0.376 120.295 119.914 0.007 0.000 2.302 34 V HA -0.191 3.929 4.120 0.000 0.000 0.243 34 V C 2.481 178.579 176.094 0.006 0.000 1.036 34 V CA 2.011 64.318 62.300 0.011 0.000 1.020 34 V CB -0.926 30.909 31.823 0.020 0.000 0.657 34 V HN 0.571 nan 8.190 nan 0.000 0.453 35 T N -2.683 111.873 114.554 0.005 0.000 3.025 35 T HA -0.225 4.125 4.350 0.000 0.000 0.270 35 T C 1.556 176.255 174.700 -0.002 0.000 1.126 35 T CA 1.488 63.588 62.100 0.000 0.000 1.105 35 T CB -0.410 68.459 68.868 0.001 0.000 0.884 35 T HN 0.467 nan 8.240 nan 0.000 0.522 36 D N 0.544 120.943 120.400 -0.001 0.000 2.162 36 D HA -0.017 4.623 4.640 0.000 0.000 0.203 36 D C 2.023 178.322 176.300 -0.003 0.000 0.967 36 D CA 0.656 54.655 54.000 -0.002 0.000 0.840 36 D CB 0.267 41.066 40.800 -0.002 0.000 0.972 36 D HN 0.349 nan 8.370 nan 0.000 0.482 37 V N 1.280 121.194 119.914 -0.001 0.000 2.488 37 V HA -0.127 3.993 4.120 0.000 0.000 0.246 37 V C 2.579 178.670 176.094 -0.005 0.000 1.046 37 V CA 0.656 62.955 62.300 -0.001 0.000 1.053 37 V CB -0.222 31.602 31.823 0.003 0.000 0.679 37 V HN 0.239 nan 8.190 nan 0.000 0.458 38 L N -0.154 121.064 121.223 -0.007 0.000 2.353 38 L HA -0.158 4.182 4.340 0.000 0.000 0.220 38 L C 2.344 179.204 176.870 -0.016 0.000 1.133 38 L CA 1.378 56.210 54.840 -0.014 0.000 0.798 38 L CB -0.476 41.574 42.059 -0.016 0.000 0.922 38 L HN 0.475 nan 8.230 nan 0.000 0.445 39 E N -0.366 119.827 120.200 -0.011 0.000 2.216 39 E HA -0.042 4.308 4.350 0.000 0.000 0.192 39 E C 1.381 177.974 176.600 -0.011 0.000 0.973 39 E CA 0.293 56.686 56.400 -0.011 0.000 0.851 39 E CB 0.215 29.910 29.700 -0.009 0.000 0.804 39 E HN 0.510 nan 8.360 nan 0.000 0.477 40 N N 0.661 119.356 118.700 -0.009 0.000 2.353 40 N HA 0.066 4.806 4.740 0.000 0.000 0.185 40 N C 0.091 175.596 175.510 -0.009 0.000 1.098 40 N CA 0.410 53.456 53.050 -0.007 0.000 0.872 40 N CB 0.659 39.143 38.487 -0.005 0.000 0.970 40 N HN 0.045 nan 8.380 nan 0.000 0.467 41 R N -0.390 120.103 120.500 -0.011 0.000 2.774 41 R HA 0.580 4.920 4.340 0.000 0.000 0.272 41 R C -1.210 175.078 176.300 -0.020 0.000 1.000 41 R CA -0.792 55.301 56.100 -0.013 0.000 0.906 41 R CB 1.578 31.873 30.300 -0.009 0.000 1.227 41 R HN -0.129 nan 8.270 nan 0.000 0.468 42 A N 3.065 125.870 122.820 -0.024 0.000 2.527 42 A HA 0.343 4.663 4.320 0.000 0.000 0.313 42 A C -0.139 177.418 177.584 -0.045 0.000 1.410 42 A CA -0.354 51.661 52.037 -0.036 0.000 1.060 42 A CB -0.157 18.822 19.000 -0.035 0.000 1.137 42 A HN 0.371 nan 8.150 nan 0.000 0.542 43 I N 2.681 123.220 120.570 -0.052 0.000 2.336 43 I HA 0.335 4.505 4.170 0.000 0.000 0.292 43 I C 1.156 177.203 176.117 -0.117 0.000 0.991 43 I CA -0.174 61.089 61.300 -0.062 0.000 1.227 43 I CB 1.539 39.517 38.000 -0.037 0.000 1.366 43 I HN 0.858 nan 8.210 nan 0.000 0.466 44 R N 4.578 124.964 120.500 -0.190 0.000 2.103 44 R HA 0.164 4.504 4.340 0.000 0.000 0.212 44 R C 0.279 176.270 176.300 -0.516 0.000 1.107 44 R CA 1.145 57.005 56.100 -0.400 0.000 1.025 44 R CB 0.345 30.309 30.300 -0.561 0.000 0.929 44 R HN 0.576 nan 8.270 nan 0.000 0.456 45 H N -1.154 117.907 119.070 -0.014 0.000 2.771 45 H HA 0.455 5.011 4.556 0.000 0.000 0.367 45 H C -0.631 174.699 175.328 0.004 0.000 1.172 45 H CA -0.794 55.250 56.048 -0.007 0.000 1.186 45 H CB 1.701 31.464 29.762 0.002 0.000 1.790 45 H HN -0.004 nan 8.280 nan 0.000 0.556 46 I N 1.527 122.192 120.570 0.158 0.000 2.571 46 I HA 0.145 4.315 4.170 0.000 0.000 0.289 46 I C -0.709 175.468 176.117 0.099 0.000 1.115 46 I CA -0.751 60.610 61.300 0.101 0.000 1.045 46 I CB 2.493 40.538 38.000 0.074 0.000 1.238 46 I HN 0.072 nan 8.210 nan 0.000 0.424 47 V N 6.778 126.743 119.914 0.086 0.000 2.347 47 V HA 0.339 4.459 4.120 0.000 0.000 0.280 47 V C -0.397 175.745 176.094 0.081 0.000 1.021 47 V CA -0.578 61.770 62.300 0.080 0.000 0.847 47 V CB 1.866 33.730 31.823 0.069 0.000 0.990 47 V HN 0.385 nan 8.190 nan 0.000 0.444 48 L N 5.843 127.123 121.223 0.095 0.000 2.262 48 L HA 0.504 4.844 4.340 0.000 0.000 0.288 48 L C 0.116 177.044 176.870 0.096 0.000 1.035 48 L CA 0.225 55.125 54.840 0.101 0.000 0.820 48 L CB 0.999 43.137 42.059 0.131 0.000 1.204 48 L HN 0.584 nan 8.230 nan 0.000 0.424 49 N N 5.674 124.418 118.700 0.074 0.000 2.500 49 N HA 0.191 4.931 4.740 0.000 0.000 0.236 49 N C -0.211 175.329 175.510 0.051 0.000 1.022 49 N CA -0.177 52.908 53.050 0.060 0.000 0.935 49 N CB 0.669 39.185 38.487 0.048 0.000 1.147 49 N HN 0.707 nan 8.380 nan 0.000 0.512 50 L N 2.557 123.808 121.223 0.047 0.000 2.783 50 L HA 0.282 4.622 4.340 0.000 0.000 0.236 50 L C 1.965 178.835 176.870 -0.000 0.000 1.225 50 L CA -0.317 54.538 54.840 0.024 0.000 1.026 50 L CB 0.113 42.182 42.059 0.016 0.000 1.314 50 L HN 0.510 nan 8.230 nan 0.000 0.489 51 G N -0.172 108.632 108.800 0.006 0.000 2.418 51 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 51 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 51 G C 1.160 176.058 174.900 -0.003 0.000 1.158 51 G CA 0.293 45.391 45.100 -0.003 0.000 0.771 51 G HN 0.450 nan 8.290 nan 0.000 0.545 52 Q N -0.347 119.457 119.800 0.007 0.000 2.286 52 Q HA 0.329 4.669 4.340 0.000 0.000 0.281 52 Q C -0.774 175.235 176.000 0.015 0.000 0.897 52 Q CA -0.467 55.342 55.803 0.010 0.000 1.023 52 Q CB 0.546 29.293 28.738 0.015 0.000 1.151 52 Q HN 0.226 nan 8.270 nan 0.000 0.445 53 L N 0.486 121.713 121.223 0.005 0.000 2.270 53 L HA 0.180 4.520 4.340 0.000 0.000 0.286 53 L C 0.963 177.841 176.870 0.014 0.000 1.059 53 L CA 0.533 55.378 54.840 0.010 0.000 0.839 53 L CB 0.990 43.041 42.059 -0.014 0.000 1.221 53 L HN 0.021 nan 8.230 nan 0.000 0.431 54 T N 4.443 119.028 114.554 0.052 0.000 2.777 54 T HA -0.005 4.345 4.350 0.000 0.000 0.266 54 T C 0.040 174.833 174.700 0.155 0.000 1.040 54 T CA 1.426 63.575 62.100 0.081 0.000 1.141 54 T CB -0.120 68.800 68.868 0.088 0.000 0.868 54 T HN 0.403 nan 8.240 nan 0.000 0.444 55 F N -0.026 119.910 119.950 -0.022 0.000 2.631 55 F HA 0.658 5.185 4.527 0.000 0.000 0.308 55 F C -1.541 174.247 175.800 -0.019 0.000 1.097 55 F CA -1.429 56.556 58.000 -0.024 0.000 0.952 55 F CB 1.761 40.754 39.000 -0.012 0.000 1.307 55 F HN -0.161 nan 8.300 nan 0.000 0.450 56 M N 5.482 124.429 119.600 -1.088 0.000 2.325 56 M HA 0.275 4.755 4.480 0.000 0.000 0.285 56 M C -2.182 173.559 176.300 -0.933 0.000 1.119 56 M CA -0.414 54.440 55.300 -0.744 0.000 0.959 56 M CB 1.759 34.144 32.600 -0.358 0.000 1.737 56 M HN 0.840 nan 8.290 nan 0.000 0.486 57 D N 3.135 123.232 120.400 -0.505 0.000 2.627 57 D HA 0.564 5.204 4.640 0.000 0.000 0.259 57 D C 0.769 177.016 176.300 -0.089 0.000 1.164 57 D CA -0.096 53.759 54.000 -0.242 0.000 1.087 57 D CB 0.378 41.200 40.800 0.035 0.000 1.217 57 D HN 0.602 nan 8.370 nan 0.000 0.630 58 A N -0.018 122.793 122.820 -0.015 0.000 1.940 58 A HA -0.162 4.158 4.320 0.000 0.000 0.219 58 A C 2.131 179.747 177.584 0.053 0.000 1.176 58 A CA 2.190 54.238 52.037 0.019 0.000 0.631 58 A CB -1.143 17.875 19.000 0.030 0.000 0.814 58 A HN 0.483 nan 8.150 nan 0.000 0.446 59 S N -0.414 115.332 115.700 0.076 0.000 2.402 59 S HA -0.134 4.336 4.470 0.000 0.000 0.233 59 S C 1.962 176.622 174.600 0.100 0.000 1.030 59 S CA 1.179 59.445 58.200 0.109 0.000 1.003 59 S CB -0.591 62.706 63.200 0.162 0.000 0.813 59 S HN 0.813 nan 8.310 nan 0.000 0.477 60 G N 1.461 110.305 108.800 0.074 0.000 2.402 60 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 60 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 60 G C 1.288 176.277 174.900 0.148 0.000 1.162 60 G CA 0.401 45.555 45.100 0.088 0.000 0.777 60 G HN 0.457 nan 8.290 nan 0.000 0.539 61 L N 0.800 122.106 121.223 0.139 0.000 2.131 61 L HA 0.017 4.357 4.340 0.000 0.000 0.210 61 L C 3.106 180.093 176.870 0.195 0.000 1.092 61 L CA 0.941 55.904 54.840 0.205 0.000 0.759 61 L CB -0.610 41.536 42.059 0.144 0.000 0.903 61 L HN 0.328 nan 8.230 nan 0.000 0.435 62 G N -0.541 108.338 108.800 0.132 0.000 2.434 62 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 62 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 62 G C 1.643 176.605 174.900 0.102 0.000 1.202 62 G CA 0.798 45.962 45.100 0.106 0.000 0.788 62 G HN 0.167 nan 8.290 nan 0.000 0.539 63 V N 0.936 120.913 119.914 0.105 0.000 2.407 63 V HA -0.113 4.007 4.120 0.000 0.000 0.248 63 V C 2.738 178.892 176.094 0.100 0.000 1.055 63 V CA 1.589 63.944 62.300 0.092 0.000 1.049 63 V CB -0.288 31.586 31.823 0.085 0.000 0.662 63 V HN 0.444 nan 8.190 nan 0.000 0.455 64 I N -0.570 120.080 120.570 0.133 0.000 2.163 64 I HA -0.234 3.936 4.170 0.000 0.000 0.240 64 I C 2.244 178.412 176.117 0.086 0.000 1.081 64 I CA 1.718 63.102 61.300 0.140 0.000 1.353 64 I CB -0.288 37.853 38.000 0.235 0.000 1.054 64 I HN 0.255 nan 8.210 nan 0.000 0.407 65 L N 0.516 121.771 121.223 0.054 0.000 2.353 65 L HA -0.114 4.226 4.340 0.000 0.000 0.220 65 L C 2.514 179.433 176.870 0.082 0.000 1.133 65 L CA 1.003 55.833 54.840 -0.016 0.000 0.798 65 L CB -0.944 41.075 42.059 -0.066 0.000 0.922 65 L HN 0.333 nan 8.230 nan 0.000 0.445 66 G N -0.363 108.483 108.800 0.076 0.000 2.394 66 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 66 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 66 G C 1.707 176.643 174.900 0.060 0.000 1.165 66 G CA 0.153 45.292 45.100 0.065 0.000 0.784 66 G HN 0.146 nan 8.290 nan 0.000 0.535 67 R N -0.352 120.189 120.500 0.069 0.000 2.075 67 R HA 0.007 4.347 4.340 0.000 0.000 0.232 67 R C 2.112 178.441 176.300 0.049 0.000 1.126 67 R CA 0.683 56.814 56.100 0.051 0.000 0.963 67 R CB -1.562 28.775 30.300 0.061 0.000 0.858 67 R HN 0.498 nan 8.270 nan 0.000 0.435 68 Y N 2.069 122.338 120.300 -0.051 0.000 2.096 68 Y HA -0.362 4.188 4.550 0.000 0.000 0.278 68 Y C 1.725 177.587 175.900 -0.063 0.000 1.192 68 Y CA 2.086 60.139 58.100 -0.079 0.000 1.143 68 Y CB -0.093 38.277 38.460 -0.150 0.000 0.963 68 Y HN 0.013 nan 8.280 nan 0.000 0.505 69 K N -0.299 120.070 120.400 -0.051 0.000 2.057 69 K HA -0.224 4.096 4.320 0.000 0.000 0.207 69 K C 2.173 178.680 176.600 -0.154 0.000 1.049 69 K CA 1.774 57.982 56.287 -0.132 0.000 0.931 69 K CB -0.326 32.170 32.500 -0.007 0.000 0.714 69 K HN 0.488 nan 8.250 nan 0.000 0.440 70 Q N 0.264 120.009 119.800 -0.091 0.000 2.197 70 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 70 Q C 1.993 177.923 176.000 -0.117 0.000 0.984 70 Q CA 0.995 56.749 55.803 -0.081 0.000 0.869 70 Q CB 0.028 28.739 28.738 -0.044 0.000 0.906 70 Q HN 0.298 nan 8.270 nan 0.000 0.426 71 I N 0.333 120.806 120.570 -0.162 0.000 2.480 71 I HA -0.161 4.009 4.170 0.000 0.000 0.251 71 I C 1.958 177.936 176.117 -0.231 0.000 1.124 71 I CA 0.931 62.125 61.300 -0.176 0.000 1.444 71 I CB -0.607 37.305 38.000 -0.148 0.000 1.098 71 I HN 0.095 nan 8.210 nan 0.000 0.428 72 K N 1.226 121.412 120.400 -0.357 0.000 2.097 72 K HA -0.145 4.175 4.320 0.000 0.000 0.206 72 K C 1.533 178.023 176.600 -0.185 0.000 1.049 72 K CA 1.090 57.180 56.287 -0.329 0.000 0.933 72 K CB -0.586 31.647 32.500 -0.445 0.000 0.717 72 K HN 0.307 nan 8.250 nan 0.000 0.442 73 N N 0.174 118.781 118.700 -0.155 0.000 2.573 73 N HA -0.086 4.654 4.740 0.000 0.000 0.187 73 N C 0.884 176.339 175.510 -0.091 0.000 1.107 73 N CA 0.395 53.384 53.050 -0.102 0.000 0.918 73 N CB 0.204 38.641 38.487 -0.083 0.000 0.966 73 N HN -0.095 nan 8.380 nan 0.000 0.448 74 V N -1.250 118.599 119.914 -0.109 0.000 3.253 74 V HA 0.337 4.457 4.120 0.000 0.000 0.320 74 V C 1.335 177.365 176.094 -0.107 0.000 1.442 74 V CA 0.394 62.633 62.300 -0.103 0.000 1.097 74 V CB 0.072 31.827 31.823 -0.115 0.000 1.008 74 V HN 0.329 nan 8.190 nan 0.000 0.463 75 G N 0.683 109.424 108.800 -0.098 0.000 2.196 75 G HA2 -0.252 3.708 3.960 0.000 0.000 0.268 75 G HA3 -0.252 3.708 3.960 0.000 0.000 0.268 75 G C 0.696 175.563 174.900 -0.055 0.000 0.975 75 G CA 0.453 45.510 45.100 -0.072 0.000 0.648 75 G HN 0.912 nan 8.290 nan 0.000 0.538 76 G N -0.816 107.920 108.800 -0.106 0.000 2.563 76 G HA2 0.659 4.619 3.960 0.000 0.000 0.283 76 G HA3 0.659 4.619 3.960 0.000 0.000 0.283 76 G C 0.037 174.996 174.900 0.098 0.000 1.309 76 G CA 0.333 45.394 45.100 -0.066 0.000 1.022 76 G HN 1.128 nan 8.290 nan 0.000 0.501 77 Q N -1.979 118.042 119.800 0.369 0.000 2.484 77 Q HA 0.692 5.032 4.340 0.000 0.000 0.285 77 Q C -1.027 175.075 176.000 0.171 0.000 1.097 77 Q CA -1.060 54.846 55.803 0.172 0.000 0.802 77 Q CB 2.304 31.105 28.738 0.105 0.000 1.444 77 Q HN 0.518 nan 8.270 nan 0.000 0.429 78 M N 1.745 121.427 119.600 0.135 0.000 2.383 78 M HA 0.579 5.059 4.480 0.000 0.000 0.325 78 M C -1.917 174.444 176.300 0.101 0.000 1.092 78 M CA -0.865 54.513 55.300 0.129 0.000 0.961 78 M CB 2.181 34.879 32.600 0.163 0.000 1.672 78 M HN 0.600 nan 8.290 nan 0.000 0.438 79 V N 5.161 125.128 119.914 0.088 0.000 2.531 79 V HA 0.532 4.652 4.120 0.000 0.000 0.301 79 V C -0.690 175.467 176.094 0.105 0.000 1.034 79 V CA -0.786 61.563 62.300 0.083 0.000 0.865 79 V CB 1.740 33.601 31.823 0.063 0.000 0.995 79 V HN 0.701 nan 8.190 nan 0.000 0.424 80 V N 4.021 124.013 119.914 0.130 0.000 2.483 80 V HA 0.691 4.811 4.120 0.000 0.000 0.295 80 V C 0.144 176.326 176.094 0.145 0.000 1.035 80 V CA -0.421 61.982 62.300 0.171 0.000 0.896 80 V CB 1.491 33.485 31.823 0.284 0.000 0.986 80 V HN 1.160 nan 8.190 nan 0.000 0.447 81 C N 1.870 121.239 119.300 0.115 0.000 3.236 81 C HA 0.934 5.394 4.460 0.000 0.000 0.312 81 C C 0.664 175.679 174.990 0.042 0.000 1.374 81 C CA -0.537 58.524 59.018 0.072 0.000 1.455 81 C CB 1.038 28.816 27.740 0.063 0.000 1.834 81 C HN 2.381 nan 8.230 nan 0.000 0.460 82 A N 0.301 123.124 122.820 0.005 0.000 2.739 82 A HA -0.025 4.295 4.320 0.000 0.000 0.296 82 A C -0.161 177.406 177.584 -0.029 0.000 1.488 82 A CA 0.757 52.784 52.037 -0.017 0.000 0.746 82 A CB -2.481 16.517 19.000 -0.004 0.000 1.047 82 A HN 1.948 nan 8.150 nan 0.000 0.477 83 V N 1.929 121.818 119.914 -0.041 0.000 2.432 83 V HA 0.471 4.591 4.120 0.000 0.000 0.271 83 V C 1.262 177.277 176.094 -0.132 0.000 1.046 83 V CA 0.094 62.332 62.300 -0.104 0.000 0.945 83 V CB 1.136 32.887 31.823 -0.119 0.000 0.992 83 V HN 1.205 nan 8.190 nan 0.000 0.471 84 S N 5.648 121.257 115.700 -0.151 0.000 2.589 84 S HA 0.244 4.714 4.470 0.000 0.000 0.265 84 S C -1.687 172.813 174.600 -0.166 0.000 1.342 84 S CA -0.818 57.303 58.200 -0.132 0.000 1.005 84 S CB 0.761 63.891 63.200 -0.117 0.000 0.909 84 S HN 0.532 nan 8.310 nan 0.000 0.555 85 P HA 0.003 nan 4.420 nan 0.000 0.217 85 P C 1.599 178.802 177.300 -0.161 0.000 1.150 85 P CA 1.710 64.735 63.100 -0.126 0.000 0.832 85 P CB -0.252 31.397 31.700 -0.085 0.000 0.787 86 A N -0.556 122.170 122.820 -0.157 0.000 1.908 86 A HA -0.172 4.148 4.320 0.000 0.000 0.218 86 A C 2.325 179.746 177.584 -0.273 0.000 1.181 86 A CA 1.943 53.875 52.037 -0.174 0.000 0.627 86 A CB -1.703 17.213 19.000 -0.140 0.000 0.818 86 A HN 0.042 nan 8.150 nan 0.000 0.445 87 V N 0.181 119.881 119.914 -0.356 0.000 2.379 87 V HA -0.213 3.907 4.120 0.000 0.000 0.245 87 V C 2.523 178.135 176.094 -0.803 0.000 1.044 87 V CA 2.144 64.088 62.300 -0.592 0.000 1.036 87 V CB -0.589 30.853 31.823 -0.634 0.000 0.664 87 V HN 0.619 nan 8.190 nan 0.000 0.453 88 K N 0.319 120.381 120.400 -0.562 0.000 2.103 88 K HA -0.244 4.076 4.320 0.000 0.000 0.207 88 K C 2.382 178.830 176.600 -0.253 0.000 1.048 88 K CA 1.754 57.795 56.287 -0.410 0.000 0.930 88 K CB -0.166 32.217 32.500 -0.196 0.000 0.716 88 K HN 0.308 nan 8.250 nan 0.000 0.444 89 R N 0.617 120.986 120.500 -0.217 0.000 2.105 89 R HA -0.084 4.256 4.340 0.000 0.000 0.239 89 R C 2.307 178.531 176.300 -0.127 0.000 1.135 89 R CA 1.194 57.213 56.100 -0.135 0.000 0.967 89 R CB -0.155 30.075 30.300 -0.118 0.000 0.861 89 R HN 0.221 nan 8.270 nan 0.000 0.442 90 L N -0.407 120.697 121.223 -0.199 0.000 2.291 90 L HA -0.094 4.246 4.340 0.000 0.000 0.214 90 L C 2.025 178.864 176.870 -0.053 0.000 1.120 90 L CA 0.904 55.661 54.840 -0.138 0.000 0.799 90 L CB -0.283 41.664 42.059 -0.186 0.000 0.925 90 L HN 0.266 nan 8.230 nan 0.000 0.446 91 F N 0.322 120.042 119.950 -0.383 0.000 2.118 91 F HA -0.189 4.338 4.527 0.000 0.000 0.293 91 F C 2.398 178.066 175.800 -0.220 0.000 1.102 91 F CA 0.346 58.002 58.000 -0.573 0.000 1.247 91 F CB -0.052 38.595 39.000 -0.588 0.000 1.017 91 F HN 0.157 nan 8.300 nan 0.000 0.475 92 D N 0.445 120.893 120.400 0.080 0.000 2.097 92 D HA -0.230 4.410 4.640 0.000 0.000 0.195 92 D C 2.055 178.377 176.300 0.037 0.000 0.989 92 D CA 1.230 55.266 54.000 0.058 0.000 0.827 92 D CB -0.550 40.267 40.800 0.028 0.000 0.966 92 D HN 0.255 nan 8.370 nan 0.000 0.456 93 M N 1.139 120.745 119.600 0.011 0.000 2.108 93 M HA -0.208 4.272 4.480 0.000 0.000 0.261 93 M C 2.137 178.450 176.300 0.022 0.000 1.066 93 M CA 1.868 57.172 55.300 0.006 0.000 1.107 93 M CB 0.017 32.608 32.600 -0.014 0.000 1.356 93 M HN 0.041 nan 8.290 nan 0.000 0.406 94 S N -1.033 114.688 115.700 0.035 0.000 2.461 94 S HA 0.095 4.565 4.470 0.000 0.000 0.228 94 S C 1.722 176.370 174.600 0.081 0.000 1.005 94 S CA 0.825 59.062 58.200 0.061 0.000 0.942 94 S CB -0.642 62.613 63.200 0.091 0.000 0.776 94 S HN 0.802 nan 8.310 nan 0.000 0.514 95 G N 1.459 110.313 108.800 0.091 0.000 2.196 95 G HA2 -0.282 3.678 3.960 0.000 0.000 0.268 95 G HA3 -0.282 3.678 3.960 0.000 0.000 0.268 95 G C 0.608 175.562 174.900 0.090 0.000 0.975 95 G CA 0.728 45.877 45.100 0.082 0.000 0.648 95 G HN 0.597 nan 8.290 nan 0.000 0.538 96 L N -0.825 120.487 121.223 0.149 0.000 2.650 96 L HA 0.309 4.649 4.340 0.000 0.000 0.235 96 L C 1.204 177.997 176.870 -0.128 0.000 1.149 96 L CA 0.180 55.036 54.840 0.027 0.000 0.887 96 L CB -0.160 41.909 42.059 0.017 0.000 1.021 96 L HN 0.187 nan 8.230 nan 0.000 0.441 97 F N -0.002 119.824 119.950 -0.207 0.000 2.772 97 F HA 0.122 4.649 4.527 0.000 0.000 0.302 97 F C 1.752 177.457 175.800 -0.158 0.000 1.136 97 F CA -0.527 57.311 58.000 -0.270 0.000 1.322 97 F CB -0.056 38.713 39.000 -0.385 0.000 0.967 97 F HN 0.053 nan 8.300 nan 0.000 0.513 98 K N -0.752 119.634 120.400 -0.023 0.000 2.400 98 K HA 0.140 4.460 4.320 0.000 0.000 0.194 98 K C 1.296 177.856 176.600 -0.067 0.000 1.033 98 K CA 0.885 57.164 56.287 -0.014 0.000 1.021 98 K CB 0.239 32.735 32.500 -0.008 0.000 0.808 98 K HN 0.296 nan 8.250 nan 0.000 0.505 99 I N 1.832 122.300 120.570 -0.170 0.000 2.490 99 I HA -0.005 4.165 4.170 0.000 0.000 0.234 99 I C 1.242 177.232 176.117 -0.211 0.000 1.066 99 I CA -0.132 61.042 61.300 -0.211 0.000 1.405 99 I CB -0.186 37.581 38.000 -0.388 0.000 1.191 99 I HN -0.030 nan 8.210 nan 0.000 0.433 100 I N 2.248 122.565 120.570 -0.421 0.000 2.845 100 I HA -0.133 4.037 4.170 0.000 0.000 0.296 100 I C 0.716 176.783 176.117 -0.083 0.000 1.216 100 I CA 0.139 61.264 61.300 -0.292 0.000 1.438 100 I CB -0.091 37.591 38.000 -0.529 0.000 1.342 100 I HN 0.231 nan 8.210 nan 0.000 0.577 101 R N 5.661 126.161 120.500 -0.001 0.000 2.389 101 R HA 0.389 4.729 4.340 0.000 0.000 0.295 101 R C -1.375 174.971 176.300 0.077 0.000 1.075 101 R CA -0.110 56.015 56.100 0.041 0.000 1.005 101 R CB 0.649 30.977 30.300 0.046 0.000 0.987 101 R HN 0.438 nan 8.270 nan 0.000 0.452 102 V N 4.844 124.814 119.914 0.093 0.000 2.444 102 V HA 0.440 4.560 4.120 0.000 0.000 0.294 102 V C -0.319 175.830 176.094 0.092 0.000 1.022 102 V CA -0.803 61.570 62.300 0.121 0.000 0.850 102 V CB 1.476 33.394 31.823 0.159 0.000 0.992 102 V HN 0.770 nan 8.190 nan 0.000 0.426 103 E N 2.029 122.282 120.200 0.088 0.000 2.316 103 E HA 0.722 5.072 4.350 0.000 0.000 0.258 103 E C 0.859 177.458 176.600 -0.001 0.000 0.952 103 E CA -0.292 56.149 56.400 0.070 0.000 0.818 103 E CB 2.273 32.053 29.700 0.132 0.000 1.260 103 E HN 0.543 nan 8.360 nan 0.000 0.416 104 A N 0.635 123.385 122.820 -0.118 0.000 1.855 104 A HA -0.047 4.273 4.320 0.000 0.000 0.213 104 A C 0.437 177.934 177.584 -0.144 0.000 1.195 104 A CA 1.964 53.874 52.037 -0.213 0.000 0.610 104 A CB -0.374 18.341 19.000 -0.474 0.000 0.837 104 A HN 0.639 nan 8.150 nan 0.000 0.444 105 D N -3.502 116.826 120.400 -0.119 0.000 2.566 105 D HA 0.373 5.013 4.640 0.000 0.000 0.254 105 D C 0.374 176.730 176.300 0.093 0.000 1.090 105 D CA -0.351 53.647 54.000 -0.003 0.000 1.034 105 D CB 0.649 41.449 40.800 -0.000 0.000 1.434 105 D HN 0.078 nan 8.370 nan 0.000 0.509 106 E N -1.139 119.112 120.200 0.085 0.000 2.160 106 E HA -0.257 4.093 4.350 0.000 0.000 0.195 106 E C 1.362 178.032 176.600 0.117 0.000 0.991 106 E CA 1.325 57.779 56.400 0.090 0.000 0.810 106 E CB 0.164 29.904 29.700 0.066 0.000 0.742 106 E HN 0.367 nan 8.360 nan 0.000 0.466 107 Q N -0.336 119.560 119.800 0.160 0.000 2.016 107 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 107 Q C 1.798 177.899 176.000 0.168 0.000 0.978 107 Q CA 1.406 57.301 55.803 0.153 0.000 0.833 107 Q CB -0.460 28.386 28.738 0.179 0.000 0.895 107 Q HN 0.293 nan 8.270 nan 0.000 0.427 108 F N 0.393 120.347 119.950 0.008 0.000 2.161 108 F HA -0.183 4.344 4.527 0.000 0.000 0.300 108 F C 2.172 177.974 175.800 0.003 0.000 1.089 108 F CA 1.058 59.061 58.000 0.006 0.000 1.282 108 F CB -0.949 38.057 39.000 0.010 0.000 1.010 108 F HN 0.100 nan 8.300 nan 0.000 0.485 109 A N 0.216 123.157 122.820 0.201 0.000 1.841 109 A HA -0.128 4.192 4.320 0.000 0.000 0.214 109 A C 2.304 179.917 177.584 0.048 0.000 1.195 109 A CA 1.458 53.560 52.037 0.108 0.000 0.611 109 A CB -1.148 17.910 19.000 0.096 0.000 0.835 109 A HN 0.335 nan 8.150 nan 0.000 0.443 110 L N -0.736 120.515 121.223 0.046 0.000 2.042 110 L HA -0.296 4.044 4.340 0.000 0.000 0.210 110 L C 2.962 179.821 176.870 -0.019 0.000 1.076 110 L CA 2.037 56.885 54.840 0.013 0.000 0.749 110 L CB -0.581 41.492 42.059 0.024 0.000 0.893 110 L HN 0.636 nan 8.230 nan 0.000 0.432 111 Q N -0.010 119.775 119.800 -0.026 0.000 2.061 111 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 111 Q C 2.236 178.195 176.000 -0.069 0.000 0.984 111 Q CA 1.978 57.739 55.803 -0.071 0.000 0.846 111 Q CB -0.129 28.520 28.738 -0.147 0.000 0.902 111 Q HN 0.525 nan 8.270 nan 0.000 0.421 112 A N 0.275 123.067 122.820 -0.046 0.000 2.070 112 A HA -0.110 4.210 4.320 0.000 0.000 0.220 112 A C 1.902 179.437 177.584 -0.082 0.000 1.159 112 A CA 0.947 52.958 52.037 -0.044 0.000 0.656 112 A CB -0.396 18.602 19.000 -0.003 0.000 0.800 112 A HN 0.466 nan 8.150 nan 0.000 0.453 113 L N -2.573 118.586 121.223 -0.108 0.000 2.307 113 L HA 0.184 4.524 4.340 0.000 0.000 0.211 113 L C 2.019 178.803 176.870 -0.143 0.000 1.099 113 L CA 0.862 55.576 54.840 -0.209 0.000 0.816 113 L CB -0.031 41.883 42.059 -0.243 0.000 0.952 113 L HN 0.582 nan 8.230 nan 0.000 0.455 114 G N -1.228 107.524 108.800 -0.080 0.000 2.541 114 G HA2 -0.262 3.698 3.960 0.000 0.000 0.201 114 G HA3 -0.262 3.698 3.960 0.000 0.000 0.201 114 G C 0.756 175.638 174.900 -0.029 0.000 1.026 114 G CA 0.127 45.198 45.100 -0.048 0.000 0.687 114 G HN -0.030 nan 8.290 nan 0.000 0.492 115 V N 1.933 121.835 119.914 -0.020 0.000 2.220 115 V HA 0.257 4.377 4.120 0.000 0.000 0.242 115 V C 2.393 178.480 176.094 -0.012 0.000 1.041 115 V CA 2.793 65.091 62.300 -0.004 0.000 0.990 115 V CB -1.194 30.635 31.823 0.011 0.000 0.634 115 V HN 1.240 nan 8.190 nan 0.000 0.452 116 A N 0.000 122.812 122.820 -0.014 0.000 2.254 116 A HA 0.000 4.320 4.320 0.000 0.000 0.244 116 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 116 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486