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 1q0f_1_K DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.271 175.328 -0.095 0.000 0.993 1 H CA 0.000 55.774 56.048 -0.456 0.000 1.023 1 H CB 0.000 29.583 29.762 -0.298 0.000 1.292 2 C N -0.032 118.991 119.300 -0.462 0.000 2.791 2 C HA 0.343 4.803 4.460 -0.000 0.000 0.270 2 C C 0.864 175.794 174.990 -0.100 0.000 1.257 2 C CA 0.453 59.298 59.018 -0.288 0.000 1.699 2 C CB -0.199 27.327 27.740 -0.357 0.000 1.904 2 C HN 0.530 nan 8.230 nan 0.000 0.603 3 D N -0.718 119.652 120.400 -0.051 0.000 3.068 3 D HA -0.154 4.486 4.640 -0.000 0.000 0.218 3 D C 0.560 176.861 176.300 0.002 0.000 1.145 3 D CA 0.875 54.886 54.000 0.019 0.000 0.896 3 D CB -1.371 39.454 40.800 0.042 0.000 1.105 3 D HN 0.518 nan 8.370 nan 0.000 0.423 4 L N 0.590 121.797 121.223 -0.027 0.000 2.044 4 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 4 L C -1.001 175.871 176.870 0.004 0.000 1.075 4 L CA 1.363 56.193 54.840 -0.018 0.000 0.747 4 L CB -1.124 40.914 42.059 -0.034 0.000 0.903 4 L HN 0.156 nan 8.230 nan 0.000 0.435 5 P HA 0.163 nan 4.420 nan 0.000 0.279 5 P C 0.299 177.594 177.300 -0.009 0.000 1.252 5 P CA -0.120 62.991 63.100 0.018 0.000 0.811 5 P CB 1.338 33.085 31.700 0.079 0.000 1.035 6 C N -2.514 116.754 119.300 -0.055 0.000 3.019 6 C HA 0.563 5.023 4.460 -0.000 0.000 0.295 6 C C 1.568 176.548 174.990 -0.018 0.000 1.256 6 C CA 0.454 59.440 59.018 -0.055 0.000 1.706 6 C CB -0.984 26.691 27.740 -0.109 0.000 2.153 6 C HN 0.814 nan 8.230 nan 0.000 0.618 7 G N 0.976 109.779 108.800 0.006 0.000 2.162 7 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 7 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 7 G C -0.114 174.848 174.900 0.102 0.000 0.976 7 G CA 0.394 45.566 45.100 0.121 0.000 0.655 7 G HN 0.938 nan 8.290 nan 0.000 0.533 8 V N 0.770 120.641 119.914 -0.071 0.000 2.347 8 V HA 0.746 4.866 4.120 -0.000 0.000 0.280 8 V C -0.314 175.645 176.094 -0.225 0.000 1.021 8 V CA -0.632 61.651 62.300 -0.029 0.000 0.847 8 V CB 0.802 32.645 31.823 0.033 0.000 0.990 8 V HN 0.282 nan 8.190 nan 0.000 0.444 9 Y N 2.163 122.454 120.300 -0.016 0.000 2.588 9 Y HA 0.731 5.281 4.550 -0.000 0.000 0.343 9 Y C -0.424 175.242 175.900 -0.390 0.000 1.065 9 Y CA -1.041 56.940 58.100 -0.199 0.000 1.038 9 Y CB 2.394 40.724 38.460 -0.217 0.000 1.297 9 Y HN 0.552 nan 8.280 nan 0.000 0.467 10 D N 1.162 121.291 120.400 -0.452 0.000 2.726 10 D HA 0.231 4.871 4.640 -0.000 0.000 0.203 10 D C -2.632 173.285 176.300 -0.638 0.000 1.297 10 D CA -1.617 51.994 54.000 -0.649 0.000 0.863 10 D CB 2.576 43.221 40.800 -0.257 0.000 1.669 10 D HN 0.119 nan 8.370 nan 0.000 0.561 11 P HA 0.018 nan 4.420 nan 0.000 0.231 11 P C 1.012 178.162 177.300 -0.250 0.000 1.158 11 P CA 0.845 63.659 63.100 -0.475 0.000 0.763 11 P CB 0.291 31.716 31.700 -0.457 0.000 0.805 12 A N -0.173 122.519 122.820 -0.214 0.000 1.972 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 12 A C 2.185 179.664 177.584 -0.174 0.000 1.169 12 A CA 1.429 53.389 52.037 -0.127 0.000 0.635 12 A CB -0.965 17.987 19.000 -0.080 0.000 0.810 12 A HN 0.228 nan 8.150 nan 0.000 0.446 13 Q N -0.606 119.012 119.800 -0.302 0.000 2.061 13 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 13 Q C 2.477 178.292 176.000 -0.309 0.000 0.984 13 Q CA 1.534 57.056 55.803 -0.468 0.000 0.846 13 Q CB -0.403 27.781 28.738 -0.922 0.000 0.902 13 Q HN 0.691 nan 8.270 nan 0.000 0.421 14 A N 1.389 124.106 122.820 -0.172 0.000 1.898 14 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 14 A C 2.079 179.682 177.584 0.032 0.000 1.181 14 A CA 1.457 53.526 52.037 0.054 0.000 0.620 14 A CB -0.547 18.488 19.000 0.058 0.000 0.819 14 A HN 0.248 nan 8.150 nan 0.000 0.442 15 R N -0.123 120.367 120.500 -0.017 0.000 2.083 15 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 15 R C 1.922 178.226 176.300 0.007 0.000 1.137 15 R CA 1.973 58.074 56.100 0.002 0.000 0.951 15 R CB -0.469 29.827 30.300 -0.008 0.000 0.851 15 R HN 0.540 nan 8.270 nan 0.000 0.434 16 I N 1.059 121.623 120.570 -0.010 0.000 2.226 16 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 16 I C 2.244 178.377 176.117 0.027 0.000 1.100 16 I CA 1.160 62.460 61.300 0.001 0.000 1.374 16 I CB -0.308 37.682 38.000 -0.017 0.000 1.057 16 I HN 0.187 nan 8.210 nan 0.000 0.413 17 E N 1.056 121.287 120.200 0.052 0.000 2.072 17 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 17 E C 2.393 179.027 176.600 0.057 0.000 0.985 17 E CA 1.452 57.897 56.400 0.075 0.000 0.801 17 E CB -0.378 29.403 29.700 0.135 0.000 0.750 17 E HN 0.507 nan 8.360 nan 0.000 0.452 18 A N 1.344 124.197 122.820 0.055 0.000 1.972 18 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 18 A C 2.033 179.638 177.584 0.035 0.000 1.169 18 A CA 1.464 53.529 52.037 0.046 0.000 0.635 18 A CB -0.410 18.619 19.000 0.050 0.000 0.810 18 A HN 0.213 nan 8.150 nan 0.000 0.446 19 E N -0.272 119.946 120.200 0.030 0.000 2.106 19 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 19 E C 2.269 178.884 176.600 0.026 0.000 0.984 19 E CA 1.219 57.633 56.400 0.024 0.000 0.806 19 E CB -0.116 29.595 29.700 0.018 0.000 0.750 19 E HN 0.579 nan 8.360 nan 0.000 0.458 20 S N 0.342 116.060 115.700 0.029 0.000 2.368 20 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 20 S C 2.183 176.799 174.600 0.027 0.000 1.030 20 S CA 0.759 58.977 58.200 0.029 0.000 0.999 20 S CB -0.128 63.090 63.200 0.030 0.000 0.844 20 S HN 0.061 nan 8.310 nan 0.000 0.459 21 V N 2.010 121.940 119.914 0.026 0.000 2.287 21 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 21 V C 2.446 178.553 176.094 0.023 0.000 1.053 21 V CA 1.901 64.214 62.300 0.021 0.000 1.027 21 V CB -0.500 31.337 31.823 0.024 0.000 0.646 21 V HN 0.441 nan 8.190 nan 0.000 0.447 22 K N -0.106 120.310 120.400 0.026 0.000 2.057 22 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 22 K C 2.216 178.834 176.600 0.030 0.000 1.050 22 K CA 1.412 57.714 56.287 0.026 0.000 0.935 22 K CB -0.303 32.211 32.500 0.023 0.000 0.715 22 K HN 0.425 nan 8.250 nan 0.000 0.439 23 A N 1.320 124.160 122.820 0.032 0.000 1.940 23 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 23 A C 2.035 179.653 177.584 0.055 0.000 1.176 23 A CA 1.377 53.438 52.037 0.040 0.000 0.631 23 A CB -0.511 18.512 19.000 0.037 0.000 0.814 23 A HN 0.337 nan 8.150 nan 0.000 0.446 24 I N -0.764 119.835 120.570 0.047 0.000 2.252 24 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 24 I C 2.750 178.901 176.117 0.057 0.000 1.102 24 I CA 1.390 62.721 61.300 0.052 0.000 1.385 24 I CB -0.429 37.576 38.000 0.008 0.000 1.064 24 I HN 0.420 nan 8.210 nan 0.000 0.414 25 Q N 0.585 120.408 119.800 0.039 0.000 2.096 25 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 25 Q C 2.071 178.106 176.000 0.059 0.000 0.982 25 Q CA 1.592 57.419 55.803 0.039 0.000 0.850 25 Q CB -0.135 28.619 28.738 0.027 0.000 0.901 25 Q HN 0.548 nan 8.270 nan 0.000 0.422 26 E N 0.701 120.935 120.200 0.058 0.000 2.110 26 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 26 E C 1.850 178.500 176.600 0.083 0.000 0.988 26 E CA 0.859 57.293 56.400 0.057 0.000 0.804 26 E CB 0.041 29.767 29.700 0.043 0.000 0.745 26 E HN 0.244 nan 8.360 nan 0.000 0.458 27 K N 0.269 120.744 120.400 0.125 0.000 2.097 27 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 27 K C 2.108 178.887 176.600 0.298 0.000 1.050 27 K CA 1.041 57.444 56.287 0.195 0.000 0.938 27 K CB -0.023 32.665 32.500 0.313 0.000 0.718 27 K HN 0.108 nan 8.250 nan 0.000 0.442 28 M N 0.180 119.945 119.600 0.274 0.000 2.159 28 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 28 M C 2.304 178.705 176.300 0.168 0.000 1.063 28 M CA 1.423 56.883 55.300 0.267 0.000 1.110 28 M CB -0.245 32.420 32.600 0.107 0.000 1.374 28 M HN 0.181 nan 8.290 nan 0.000 0.411 29 A N 0.071 122.954 122.820 0.106 0.000 2.015 29 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 29 A C 2.157 179.772 177.584 0.051 0.000 1.163 29 A CA 1.652 53.728 52.037 0.065 0.000 0.646 29 A CB -0.578 18.449 19.000 0.045 0.000 0.806 29 A HN 0.496 nan 8.150 nan 0.000 0.448 30 A N -1.283 121.566 122.820 0.048 0.000 2.308 30 A HA 0.276 4.596 4.320 -0.000 0.000 0.217 30 A C 0.557 178.122 177.584 -0.032 0.000 1.216 30 A CA 0.379 52.418 52.037 0.003 0.000 0.864 30 A CB -0.085 18.906 19.000 -0.015 0.000 0.902 30 A HN 0.389 nan 8.150 nan 0.000 0.499 31 N N 0.510 119.208 118.700 -0.003 0.000 2.599 31 N HA 0.139 4.879 4.740 -0.000 0.000 0.283 31 N C -1.249 174.323 175.510 0.103 0.000 1.160 31 N CA -0.199 52.820 53.050 -0.051 0.000 0.869 31 N CB 1.371 39.639 38.487 -0.365 0.000 1.448 31 N HN 0.145 nan 8.380 nan 0.000 0.535 32 D N 0.970 121.415 120.400 0.075 0.000 2.325 32 D HA 0.048 4.688 4.640 -0.000 0.000 0.225 32 D C -0.061 176.302 176.300 0.104 0.000 1.096 32 D CA -0.253 53.806 54.000 0.097 0.000 0.844 32 D CB -0.234 40.600 40.800 0.056 0.000 0.925 32 D HN 0.522 nan 8.370 nan 0.000 0.513 33 D N 0.166 120.641 120.400 0.126 0.000 2.493 33 D HA -0.077 4.563 4.640 -0.000 0.000 0.240 33 D C 1.327 177.720 176.300 0.155 0.000 1.142 33 D CA -0.400 53.681 54.000 0.135 0.000 0.872 33 D CB 0.729 41.616 40.800 0.146 0.000 1.173 33 D HN -0.022 nan 8.370 nan 0.000 0.467 34 L N 4.704 125.982 121.223 0.091 0.000 1.990 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.213 34 L C 1.635 178.464 176.870 -0.069 0.000 1.072 34 L CA 2.088 56.918 54.840 -0.016 0.000 0.755 34 L CB -0.934 41.064 42.059 -0.102 0.000 0.889 34 L HN 0.685 nan 8.230 nan 0.000 0.432 35 H N -2.100 117.012 119.070 0.071 0.000 2.387 35 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 35 H C 1.783 177.158 175.328 0.080 0.000 1.090 35 H CA 2.274 58.360 56.048 0.063 0.000 1.332 35 H CB -0.368 29.433 29.762 0.065 0.000 1.386 35 H HN 0.462 nan 8.280 nan 0.000 0.516 36 F N 1.404 121.416 119.950 0.104 0.000 2.146 36 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 36 F C 2.129 177.945 175.800 0.027 0.000 1.096 36 F CA 1.102 59.136 58.000 0.058 0.000 1.275 36 F CB -0.051 38.976 39.000 0.044 0.000 1.008 36 F HN 0.046 nan 8.300 nan 0.000 0.480 37 Q N 0.551 120.330 119.800 -0.034 0.000 2.124 37 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 37 Q C 2.481 178.376 176.000 -0.175 0.000 0.977 37 Q CA 1.923 57.649 55.803 -0.129 0.000 0.850 37 Q CB -0.455 28.278 28.738 -0.010 0.000 0.901 37 Q HN 0.528 nan 8.270 nan 0.000 0.429 38 I N 0.210 120.702 120.570 -0.130 0.000 2.163 38 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 38 I C 2.528 178.567 176.117 -0.131 0.000 1.081 38 I CA 1.092 62.322 61.300 -0.116 0.000 1.353 38 I CB -0.245 37.694 38.000 -0.102 0.000 1.054 38 I HN 0.126 nan 8.210 nan 0.000 0.407 39 R N 0.830 121.245 120.500 -0.141 0.000 2.091 39 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 39 R C 2.443 178.606 176.300 -0.227 0.000 1.136 39 R CA 1.566 57.580 56.100 -0.143 0.000 0.959 39 R CB -0.588 29.652 30.300 -0.100 0.000 0.856 39 R HN 0.382 nan 8.270 nan 0.000 0.437 40 A N 0.514 123.078 122.820 -0.426 0.000 1.933 40 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 40 A C 2.187 179.642 177.584 -0.214 0.000 1.175 40 A CA 1.938 53.726 52.037 -0.414 0.000 0.628 40 A CB -0.752 17.838 19.000 -0.683 0.000 0.814 40 A HN 0.283 nan 8.150 nan 0.000 0.444 41 T N -0.479 113.967 114.554 -0.180 0.000 2.737 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 41 T C 1.889 176.540 174.700 -0.081 0.000 1.038 41 T CA 1.502 63.538 62.100 -0.107 0.000 1.144 41 T CB -0.424 68.391 68.868 -0.089 0.000 0.866 41 T HN 0.143 nan 8.240 nan 0.000 0.434 42 V N 1.360 121.224 119.914 -0.083 0.000 2.287 42 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 42 V C 2.370 178.433 176.094 -0.051 0.000 1.053 42 V CA 1.559 63.824 62.300 -0.058 0.000 1.027 42 V CB -0.528 31.264 31.823 -0.052 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.328 120.204 120.570 -0.064 0.000 2.353 43 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 43 I C 2.529 178.624 176.117 -0.036 0.000 1.119 43 I CA 1.609 62.881 61.300 -0.046 0.000 1.417 43 I CB -0.378 37.591 38.000 -0.051 0.000 1.078 43 I HN 0.280 nan 8.210 nan 0.000 0.421 44 K N 1.222 121.594 120.400 -0.047 0.000 2.097 44 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 44 K C 2.020 178.608 176.600 -0.020 0.000 1.049 44 K CA 1.682 57.951 56.287 -0.029 0.000 0.933 44 K CB 0.024 32.502 32.500 -0.036 0.000 0.717 44 K HN 0.079 nan 8.250 nan 0.000 0.442 45 E N 0.814 120.997 120.200 -0.027 0.000 2.085 45 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 45 E C 1.977 178.567 176.600 -0.017 0.000 0.994 45 E CA 1.764 58.151 56.400 -0.021 0.000 0.801 45 E CB 0.054 29.738 29.700 -0.026 0.000 0.743 45 E HN 0.404 nan 8.360 nan 0.000 0.453 46 Q N -0.647 119.142 119.800 -0.018 0.000 2.079 46 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 46 Q C 2.153 178.150 176.000 -0.006 0.000 0.974 46 Q CA 1.227 57.021 55.803 -0.015 0.000 0.840 46 Q CB -0.024 28.705 28.738 -0.015 0.000 0.898 46 Q HN 0.085 nan 8.270 nan 0.000 0.430 47 R N 0.452 120.953 120.500 0.003 0.000 2.092 47 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 47 R C 2.083 178.398 176.300 0.026 0.000 1.119 47 R CA 1.274 57.386 56.100 0.020 0.000 0.970 47 R CB -1.176 29.138 30.300 0.024 0.000 0.864 47 R HN 0.272 nan 8.270 nan 0.000 0.440 48 A N 1.337 124.167 122.820 0.016 0.000 1.902 48 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 48 A C 2.192 179.785 177.584 0.015 0.000 1.181 48 A CA 1.727 53.775 52.037 0.019 0.000 0.623 48 A CB -0.354 18.652 19.000 0.010 0.000 0.818 48 A HN 0.316 nan 8.150 nan 0.000 0.443 49 E N 0.256 120.457 120.200 0.002 0.000 2.077 49 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 49 E C 1.794 178.390 176.600 -0.007 0.000 0.989 49 E CA 1.325 57.722 56.400 -0.004 0.000 0.800 49 E CB -0.435 29.255 29.700 -0.018 0.000 0.746 49 E HN 0.586 nan 8.360 nan 0.000 0.452 50 L N -0.152 121.059 121.223 -0.020 0.000 2.083 50 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 50 L C 2.504 179.326 176.870 -0.080 0.000 1.083 50 L CA 1.078 55.871 54.840 -0.078 0.000 0.752 50 L CB -0.546 41.497 42.059 -0.026 0.000 0.899 50 L HN 0.245 nan 8.230 nan 0.000 0.433 51 A N 0.109 122.961 122.820 0.054 0.000 1.902 51 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 51 A C 2.317 179.946 177.584 0.075 0.000 1.181 51 A CA 1.700 53.809 52.037 0.120 0.000 0.623 51 A CB -0.323 18.732 19.000 0.093 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.469 118.954 120.400 0.039 0.000 2.057 52 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 52 K C 2.093 178.713 176.600 0.033 0.000 1.049 52 K CA 1.593 57.897 56.287 0.027 0.000 0.931 52 K CB -0.347 32.161 32.500 0.013 0.000 0.714 52 K HN 0.739 nan 8.250 nan 0.000 0.440 53 H N 0.768 119.793 119.070 -0.075 0.000 2.319 53 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 53 H C 1.949 177.259 175.328 -0.030 0.000 1.092 53 H CA 1.860 57.855 56.048 -0.088 0.000 1.302 53 H CB -0.030 29.616 29.762 -0.194 0.000 1.373 53 H HN 0.259 nan 8.280 nan 0.000 0.497 54 H N -0.046 118.985 119.070 -0.066 0.000 2.387 54 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 54 H C 2.603 177.896 175.328 -0.058 0.000 1.090 54 H CA 1.461 57.449 56.048 -0.100 0.000 1.332 54 H CB -0.282 29.468 29.762 -0.020 0.000 1.386 54 H HN 0.375 nan 8.280 nan 0.000 0.516 55 L N 0.363 121.647 121.223 0.102 0.000 2.056 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 55 L C 2.163 179.128 176.870 0.158 0.000 1.078 55 L CA 1.002 55.907 54.840 0.109 0.000 0.749 55 L CB -0.267 41.837 42.059 0.074 0.000 0.901 55 L HN 0.101 nan 8.230 nan 0.000 0.433 56 D N -0.154 120.305 120.400 0.098 0.000 2.123 56 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 56 D C 2.300 178.762 176.300 0.270 0.000 0.992 56 D CA 1.109 55.220 54.000 0.185 0.000 0.833 56 D CB -0.201 40.660 40.800 0.102 0.000 0.954 56 D HN 0.081 nan 8.370 nan 0.000 0.455 57 V N 0.876 120.846 119.914 0.093 0.000 2.343 57 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 57 V C 2.609 178.843 176.094 0.233 0.000 1.051 57 V CA 1.052 63.435 62.300 0.138 0.000 1.036 57 V CB -0.375 31.480 31.823 0.054 0.000 0.654 57 V HN 0.206 nan 8.190 nan 0.000 0.451 58 L N -1.625 119.719 121.223 0.202 0.000 2.017 58 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 58 L C 2.320 179.387 176.870 0.327 0.000 1.073 58 L CA 2.220 57.127 54.840 0.111 0.000 0.745 58 L CB -0.575 41.515 42.059 0.053 0.000 0.894 58 L HN 0.539 nan 8.230 nan 0.000 0.432 59 W N 1.142 122.632 121.300 0.317 0.000 2.355 59 W HA -0.263 4.397 4.660 -0.000 0.000 0.309 59 W C 2.927 179.695 176.519 0.416 0.000 1.206 59 W CA 2.113 59.736 57.345 0.465 0.000 1.284 59 W CB -0.256 29.396 29.460 0.320 0.000 1.145 59 W HN 0.238 nan 8.180 nan 0.000 0.502 60 S N -1.135 114.724 115.700 0.265 0.000 2.406 60 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 60 S C 1.271 175.887 174.600 0.026 0.000 1.030 60 S CA 1.409 59.595 58.200 -0.023 0.000 0.958 60 S CB -0.354 62.942 63.200 0.160 0.000 0.811 60 S HN 0.194 nan 8.310 nan 0.000 0.489 61 D N -0.357 120.111 120.400 0.114 0.000 2.490 61 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 61 D C 1.542 177.828 176.300 -0.024 0.000 0.979 61 D CA 0.633 54.706 54.000 0.122 0.000 0.924 61 D CB -0.419 40.564 40.800 0.305 0.000 1.075 61 D HN 0.443 nan 8.370 nan 0.000 0.488 62 Y N 0.619 120.673 120.300 -0.411 0.000 2.177 62 Y HA 0.122 4.672 4.550 -0.000 0.000 0.291 62 Y C 0.123 175.744 175.900 -0.465 0.000 1.117 62 Y CA 0.492 58.081 58.100 -0.851 0.000 1.114 62 Y CB -0.223 37.365 38.460 -1.453 0.000 1.017 62 Y HN -0.275 nan 8.280 nan 0.000 0.505 63 F N 3.459 123.241 119.950 -0.279 0.000 2.543 63 F HA 0.184 4.711 4.527 -0.000 0.000 0.375 63 F C 0.351 176.002 175.800 -0.248 0.000 1.075 63 F CA -0.209 57.576 58.000 -0.359 0.000 1.225 63 F CB 0.231 38.941 39.000 -0.484 0.000 1.099 63 F HN -0.058 nan 8.300 nan 0.000 0.561 64 K N 4.788 125.194 120.400 0.009 0.000 2.258 64 K HA 0.368 4.688 4.320 -0.000 0.000 0.236 64 K C -1.828 174.725 176.600 -0.079 0.000 1.008 64 K CA -1.950 54.271 56.287 -0.110 0.000 0.869 64 K CB 0.620 32.952 32.500 -0.280 0.000 1.171 64 K HN 0.083 nan 8.250 nan 0.000 0.447 65 P HA -0.158 nan 4.420 nan 0.000 0.218 65 P C -1.543 175.769 177.300 0.021 0.000 1.154 65 P CA 1.877 65.056 63.100 0.132 0.000 0.872 65 P CB -0.629 31.101 31.700 0.050 0.000 0.790 66 P HA -0.150 nan 4.420 nan 0.000 0.218 66 P C 1.149 178.370 177.300 -0.131 0.000 1.149 66 P CA 1.472 64.473 63.100 -0.165 0.000 0.817 66 P CB -0.475 31.069 31.700 -0.259 0.000 0.785 67 H N -2.347 116.647 119.070 -0.127 0.000 2.357 67 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 67 H C 1.512 176.711 175.328 -0.215 0.000 1.082 67 H CA 0.815 56.764 56.048 -0.164 0.000 1.342 67 H CB -0.586 28.999 29.762 -0.295 0.000 1.389 67 H HN 0.074 nan 8.280 nan 0.000 0.511 68 F N 1.133 121.105 119.950 0.036 0.000 2.293 68 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 68 F C 2.204 178.002 175.800 -0.002 0.000 1.086 68 F CA 0.767 58.720 58.000 -0.078 0.000 1.375 68 F CB -0.013 38.889 39.000 -0.164 0.000 1.045 68 F HN 0.158 nan 8.300 nan 0.000 0.516 69 E N -0.344 119.939 120.200 0.139 0.000 2.112 69 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 69 E C 2.317 178.917 176.600 0.001 0.000 0.979 69 E CA 1.002 57.445 56.400 0.071 0.000 0.814 69 E CB -0.474 29.247 29.700 0.035 0.000 0.762 69 E HN 0.245 nan 8.360 nan 0.000 0.460 70 S N -0.079 115.599 115.700 -0.036 0.000 2.428 70 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 70 S C 0.151 174.480 174.600 -0.452 0.000 1.014 70 S CA 0.606 58.662 58.200 -0.240 0.000 0.957 70 S CB -0.059 62.980 63.200 -0.269 0.000 0.784 70 S HN 0.211 nan 8.310 nan 0.000 0.499 71 Y N 0.393 120.675 120.300 -0.029 0.000 2.749 71 Y HA 0.374 4.924 4.550 -0.000 0.000 0.343 71 Y C -2.407 173.494 175.900 0.001 0.000 1.015 71 Y CA -2.390 55.688 58.100 -0.037 0.000 1.270 71 Y CB 0.916 39.311 38.460 -0.109 0.000 1.097 71 Y HN 0.053 nan 8.280 nan 0.000 0.571 72 P HA -0.188 nan 4.420 nan 0.000 0.228 72 P C 1.211 178.597 177.300 0.144 0.000 1.151 72 P CA 1.288 64.464 63.100 0.128 0.000 0.770 72 P CB 0.419 32.167 31.700 0.080 0.000 0.786 73 E N -0.360 119.922 120.200 0.137 0.000 2.472 73 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 73 E C 1.641 178.311 176.600 0.116 0.000 1.033 73 E CA -0.003 56.470 56.400 0.122 0.000 0.886 73 E CB -0.565 29.201 29.700 0.109 0.000 0.944 73 E HN 0.080 nan 8.360 nan 0.000 0.492 74 L N 2.094 123.380 121.223 0.105 0.000 2.012 74 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 74 L C 2.271 179.227 176.870 0.142 0.000 1.073 74 L CA 1.925 56.782 54.840 0.029 0.000 0.748 74 L CB -0.830 41.134 42.059 -0.158 0.000 0.891 74 L HN 0.223 nan 8.230 nan 0.000 0.431 75 H N -0.952 118.289 119.070 0.285 0.000 2.289 75 H HA -0.150 4.406 4.556 -0.000 0.000 0.296 75 H C 2.120 177.476 175.328 0.046 0.000 1.091 75 H CA 2.125 58.306 56.048 0.221 0.000 1.274 75 H CB -0.783 29.051 29.762 0.119 0.000 1.364 75 H HN 0.369 nan 8.280 nan 0.000 0.490 76 T N 1.886 116.539 114.554 0.166 0.000 2.720 76 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 76 T C 2.234 176.914 174.700 -0.034 0.000 1.037 76 T CA 1.120 63.243 62.100 0.040 0.000 1.144 76 T CB -0.489 68.409 68.868 0.050 0.000 0.864 76 T HN 0.077 nan 8.240 nan 0.000 0.444 77 L N 1.442 122.668 121.223 0.004 0.000 1.989 77 L HA -0.052 4.287 4.340 -0.000 0.000 0.211 77 L C 2.434 179.239 176.870 -0.109 0.000 1.071 77 L CA 1.643 56.463 54.840 -0.034 0.000 0.749 77 L CB -0.850 41.233 42.059 0.040 0.000 0.890 77 L HN 0.094 nan 8.230 nan 0.000 0.431 78 V N 0.246 120.136 119.914 -0.040 0.000 2.343 78 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 78 V C 2.525 178.499 176.094 -0.199 0.000 1.051 78 V CA 1.975 64.236 62.300 -0.065 0.000 1.036 78 V CB -1.052 30.795 31.823 0.039 0.000 0.654 78 V HN 0.622 nan 8.190 nan 0.000 0.451 79 N N 0.210 118.769 118.700 -0.235 0.000 2.166 79 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 79 N C 1.863 177.213 175.510 -0.265 0.000 1.019 79 N CA 1.650 54.537 53.050 -0.271 0.000 0.856 79 N CB 0.072 38.422 38.487 -0.229 0.000 0.993 79 N HN 0.627 nan 8.380 nan 0.000 0.426 80 E N 0.221 120.216 120.200 -0.342 0.000 2.107 80 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 80 E C 1.995 178.210 176.600 -0.642 0.000 0.982 80 E CA 0.808 56.893 56.400 -0.526 0.000 0.809 80 E CB -0.053 29.179 29.700 -0.780 0.000 0.756 80 E HN 0.392 nan 8.360 nan 0.000 0.459 81 A N 1.264 123.756 122.820 -0.546 0.000 1.877 81 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 81 A C 2.564 180.080 177.584 -0.113 0.000 1.186 81 A CA 1.736 53.624 52.037 -0.250 0.000 0.620 81 A CB -0.903 18.056 19.000 -0.069 0.000 0.822 81 A HN 0.229 nan 8.150 nan 0.000 0.443 82 V N -2.114 117.721 119.914 -0.132 0.000 2.515 82 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 82 V C 2.015 178.060 176.094 -0.082 0.000 1.058 82 V CA 2.246 64.492 62.300 -0.089 0.000 1.064 82 V CB -0.907 30.847 31.823 -0.114 0.000 0.675 82 V HN 0.470 nan 8.190 nan 0.000 0.461 83 K N 1.034 121.365 120.400 -0.116 0.000 2.148 83 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 83 K C 2.378 178.955 176.600 -0.039 0.000 1.050 83 K CA 1.390 57.627 56.287 -0.083 0.000 0.942 83 K CB -0.447 31.991 32.500 -0.103 0.000 0.724 83 K HN 0.588 nan 8.250 nan 0.000 0.446 84 A N 1.021 123.826 122.820 -0.026 0.000 1.969 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 84 A C 2.005 179.617 177.584 0.046 0.000 1.169 84 A CA 1.071 53.143 52.037 0.059 0.000 0.635 84 A CB -0.414 18.701 19.000 0.191 0.000 0.810 84 A HN 0.153 nan 8.150 nan 0.000 0.445 85 L N -0.755 120.483 121.223 0.025 0.000 2.109 85 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 85 L C 2.784 179.659 176.870 0.009 0.000 1.086 85 L CA 1.244 56.097 54.840 0.023 0.000 0.760 85 L CB -0.293 41.778 42.059 0.019 0.000 0.910 85 L HN 0.297 nan 8.230 nan 0.000 0.437 86 S N -0.156 115.542 115.700 -0.005 0.000 2.382 86 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 86 S C 2.161 176.759 174.600 -0.002 0.000 1.027 86 S CA 1.189 59.384 58.200 -0.009 0.000 0.991 86 S CB -0.207 62.980 63.200 -0.021 0.000 0.823 86 S HN 0.499 nan 8.310 nan 0.000 0.469 87 A N 1.319 124.142 122.820 0.005 0.000 1.930 87 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 87 A C 2.301 179.893 177.584 0.013 0.000 1.175 87 A CA 1.517 53.560 52.037 0.011 0.000 0.627 87 A CB -0.884 18.129 19.000 0.022 0.000 0.815 87 A HN 0.501 nan 8.150 nan 0.000 0.443 88 A N -0.098 122.733 122.820 0.018 0.000 1.969 88 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 88 A C 2.062 179.650 177.584 0.006 0.000 1.169 88 A CA 1.655 53.702 52.037 0.017 0.000 0.635 88 A CB -0.372 18.643 19.000 0.024 0.000 0.810 88 A HN 0.535 nan 8.150 nan 0.000 0.445 89 K N -0.295 120.106 120.400 0.002 0.000 2.097 89 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 89 K C 1.633 178.227 176.600 -0.009 0.000 1.049 89 K CA 1.206 57.490 56.287 -0.006 0.000 0.933 89 K CB -0.240 32.254 32.500 -0.009 0.000 0.717 89 K HN 0.410 nan 8.250 nan 0.000 0.442 90 A N 0.838 123.655 122.820 -0.006 0.000 2.411 90 A HA 0.101 4.421 4.320 -0.000 0.000 0.251 90 A C 0.259 177.841 177.584 -0.004 0.000 1.317 90 A CA -0.058 51.975 52.037 -0.007 0.000 0.904 90 A CB 0.117 19.113 19.000 -0.006 0.000 0.993 90 A HN 0.117 nan 8.150 nan 0.000 0.504 91 S N -1.602 114.097 115.700 -0.002 0.000 2.564 91 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 91 S C 0.703 175.304 174.600 0.002 0.000 1.124 91 S CA 0.352 58.553 58.200 0.002 0.000 0.869 91 S CB 1.413 64.618 63.200 0.008 0.000 1.105 91 S HN 0.562 nan 8.310 nan 0.000 0.472 92 T N -0.745 113.812 114.554 0.005 0.000 3.054 92 T HA 0.240 4.590 4.350 -0.000 0.000 0.255 92 T C 0.080 174.790 174.700 0.017 0.000 1.035 92 T CA -0.083 62.023 62.100 0.009 0.000 0.941 92 T CB -0.178 68.698 68.868 0.013 0.000 1.026 92 T HN 0.487 nan 8.240 nan 0.000 0.533 93 D N 3.158 123.567 120.400 0.015 0.000 2.336 93 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 93 D C -1.633 174.677 176.300 0.017 0.000 1.213 93 D CA -2.525 51.485 54.000 0.016 0.000 0.870 93 D CB 1.799 42.607 40.800 0.013 0.000 1.076 93 D HN 0.014 nan 8.370 nan 0.000 0.483 94 P HA -0.132 nan 4.420 nan 0.000 0.222 94 P C 0.878 178.186 177.300 0.015 0.000 1.142 94 P CA 0.966 64.077 63.100 0.019 0.000 0.788 94 P CB 0.141 31.853 31.700 0.020 0.000 0.767 95 A N -0.361 122.466 122.820 0.012 0.000 2.067 95 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 95 A C 2.187 179.777 177.584 0.011 0.000 1.158 95 A CA 2.122 54.163 52.037 0.007 0.000 0.661 95 A CB -1.703 17.300 19.000 0.005 0.000 0.801 95 A HN 0.363 nan 8.150 nan 0.000 0.452 96 T N -3.288 111.277 114.554 0.017 0.000 2.896 96 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 96 T C 1.914 176.633 174.700 0.031 0.000 1.050 96 T CA 1.343 63.458 62.100 0.026 0.000 1.140 96 T CB -0.697 68.186 68.868 0.025 0.000 0.877 96 T HN 0.323 nan 8.240 nan 0.000 0.457 97 G N 1.043 109.858 108.800 0.025 0.000 2.418 97 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 97 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 97 G C 1.653 176.569 174.900 0.027 0.000 1.158 97 G CA 0.956 46.072 45.100 0.028 0.000 0.771 97 G HN 0.526 nan 8.290 nan 0.000 0.545 98 Q N 0.607 120.416 119.800 0.015 0.000 2.124 98 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 98 Q C 2.351 178.345 176.000 -0.011 0.000 0.977 98 Q CA 1.844 57.649 55.803 0.002 0.000 0.850 98 Q CB -0.322 28.413 28.738 -0.006 0.000 0.901 98 Q HN 0.552 nan 8.270 nan 0.000 0.429 99 K N -0.920 119.475 120.400 -0.007 0.000 2.057 99 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 99 K C 1.851 178.467 176.600 0.027 0.000 1.049 99 K CA 1.177 57.442 56.287 -0.037 0.000 0.931 99 K CB -0.278 32.227 32.500 0.008 0.000 0.714 99 K HN 0.255 nan 8.250 nan 0.000 0.440 100 A N 1.208 124.087 122.820 0.098 0.000 1.902 100 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 100 A C 2.087 179.743 177.584 0.120 0.000 1.181 100 A CA 1.240 53.371 52.037 0.158 0.000 0.623 100 A CB -0.595 18.466 19.000 0.102 0.000 0.818 100 A HN 0.320 nan 8.150 nan 0.000 0.443 101 L N -0.454 120.804 121.223 0.058 0.000 2.083 101 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 101 L C 2.016 178.900 176.870 0.023 0.000 1.083 101 L CA 1.359 56.223 54.840 0.040 0.000 0.752 101 L CB -0.577 41.495 42.059 0.021 0.000 0.899 101 L HN 0.328 nan 8.230 nan 0.000 0.433 102 D N -0.862 119.520 120.400 -0.030 0.000 2.117 102 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 102 D C 2.066 178.325 176.300 -0.069 0.000 0.987 102 D CA 1.412 55.357 54.000 -0.093 0.000 0.829 102 D CB -0.195 40.483 40.800 -0.204 0.000 0.961 102 D HN 0.265 nan 8.370 nan 0.000 0.460 103 Y N 0.913 121.225 120.300 0.019 0.000 2.200 103 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 103 Y C 2.437 178.352 175.900 0.025 0.000 1.137 103 Y CA 0.330 58.443 58.100 0.021 0.000 1.163 103 Y CB -0.510 37.960 38.460 0.016 0.000 0.988 103 Y HN -0.039 nan 8.280 nan 0.000 0.518 104 I N -0.640 120.040 120.570 0.184 0.000 2.286 104 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 104 I C 2.497 178.667 176.117 0.089 0.000 1.115 104 I CA 1.190 62.559 61.300 0.114 0.000 1.392 104 I CB -0.523 37.524 38.000 0.079 0.000 1.065 104 I HN 0.172 nan 8.210 nan 0.000 0.418 105 A N 0.125 122.991 122.820 0.076 0.000 1.969 105 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 105 A C 2.245 179.880 177.584 0.086 0.000 1.169 105 A CA 1.366 53.445 52.037 0.070 0.000 0.635 105 A CB -0.470 18.556 19.000 0.044 0.000 0.810 105 A HN 0.475 nan 8.150 nan 0.000 0.445 106 Q N -0.603 119.250 119.800 0.089 0.000 2.119 106 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 106 Q C 1.943 177.994 176.000 0.085 0.000 0.972 106 Q CA 1.335 57.192 55.803 0.090 0.000 0.847 106 Q CB -0.267 28.538 28.738 0.110 0.000 0.903 106 Q HN 0.733 nan 8.270 nan 0.000 0.433 107 I N 0.745 121.374 120.570 0.099 0.000 2.252 107 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 107 I C 1.980 178.172 176.117 0.125 0.000 1.102 107 I CA 1.273 62.632 61.300 0.099 0.000 1.385 107 I CB -0.167 37.907 38.000 0.123 0.000 1.064 107 I HN 0.204 nan 8.210 nan 0.000 0.414 108 D N 1.074 121.539 120.400 0.108 0.000 2.123 108 D HA -0.274 4.366 4.640 -0.000 0.000 0.196 108 D C 2.206 178.672 176.300 0.276 0.000 0.992 108 D CA 1.484 55.569 54.000 0.142 0.000 0.833 108 D CB 0.028 40.925 40.800 0.162 0.000 0.954 108 D HN 0.126 nan 8.370 nan 0.000 0.455 109 K N 0.007 120.532 120.400 0.209 0.000 2.026 109 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 109 K C 2.182 178.866 176.600 0.139 0.000 1.048 109 K CA 1.285 57.694 56.287 0.204 0.000 0.929 109 K CB -0.203 32.374 32.500 0.128 0.000 0.713 109 K HN 0.235 nan 8.250 nan 0.000 0.439 110 I N 0.545 121.126 120.570 0.019 0.000 2.315 110 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 110 I C 2.212 178.265 176.117 -0.107 0.000 1.117 110 I CA 0.970 62.139 61.300 -0.218 0.000 1.404 110 I CB -0.276 37.433 38.000 -0.484 0.000 1.071 110 I HN 0.202 nan 8.210 nan 0.000 0.419 111 F N 0.853 120.740 119.950 -0.106 0.000 2.095 111 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 111 F C 2.012 177.570 175.800 -0.403 0.000 1.104 111 F CA 1.672 59.496 58.000 -0.294 0.000 1.232 111 F CB -0.447 38.204 39.000 -0.582 0.000 0.987 111 F HN -0.004 nan 8.300 nan 0.000 0.475 112 W N 0.869 122.208 121.300 0.065 0.000 2.436 112 W HA -0.030 4.630 4.660 -0.000 0.000 0.284 112 W C 2.363 178.834 176.519 -0.080 0.000 1.225 112 W CA 1.019 58.343 57.345 -0.034 0.000 1.271 112 W CB -0.416 29.097 29.460 0.089 0.000 1.114 112 W HN 0.033 nan 8.180 nan 0.000 0.559 113 E N -0.367 119.911 120.200 0.130 0.000 2.110 113 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 113 E C 2.195 178.837 176.600 0.071 0.000 0.988 113 E CA 1.960 58.433 56.400 0.121 0.000 0.804 113 E CB -0.321 29.477 29.700 0.164 0.000 0.745 113 E HN 0.264 nan 8.360 nan 0.000 0.458 114 T N -0.955 113.565 114.554 -0.057 0.000 3.035 114 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 114 T C 1.579 176.224 174.700 -0.093 0.000 1.109 114 T CA 0.463 62.519 62.100 -0.073 0.000 1.119 114 T CB 0.126 68.808 68.868 -0.309 0.000 0.900 114 T HN -0.102 nan 8.240 nan 0.000 0.503 115 K N 1.129 121.436 120.400 -0.156 0.000 2.361 115 K HA 0.204 4.524 4.320 -0.000 0.000 0.196 115 K C 2.073 178.703 176.600 0.050 0.000 1.039 115 K CA 0.404 56.643 56.287 -0.081 0.000 1.001 115 K CB 0.091 32.539 32.500 -0.087 0.000 0.795 115 K HN 0.489 nan 8.250 nan 0.000 0.495 116 K N 1.134 121.579 120.400 0.075 0.000 1.995 116 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 116 K C 1.405 178.042 176.600 0.062 0.000 1.041 116 K CA 0.627 56.962 56.287 0.081 0.000 0.942 116 K CB -0.268 32.285 32.500 0.089 0.000 0.731 116 K HN 0.016 nan 8.250 nan 0.000 0.439 117 A N 0.000 122.859 122.820 0.066 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.072 52.037 0.059 0.000 0.836 117 A CB 0.000 19.046 19.000 0.077 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486