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 1q0g_1_B 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 0.000 175.281 175.328 -0.079 0.000 0.993 1 H CA 0.000 55.822 56.048 -0.376 0.000 1.023 1 H CB 0.000 29.629 29.762 -0.221 0.000 1.292 2 C N -0.146 118.956 119.300 -0.331 0.000 2.791 2 C HA 0.317 4.777 4.460 -0.001 0.000 0.270 2 C C 0.914 175.881 174.990 -0.038 0.000 1.257 2 C CA 0.443 59.376 59.018 -0.142 0.000 1.699 2 C CB -0.238 27.360 27.740 -0.237 0.000 1.904 2 C HN 0.555 nan 8.230 nan 0.000 0.603 3 D N -0.694 119.698 120.400 -0.013 0.000 3.090 3 D HA -0.168 4.472 4.640 -0.001 0.000 0.215 3 D C 0.603 176.909 176.300 0.010 0.000 1.140 3 D CA 0.930 54.952 54.000 0.037 0.000 0.937 3 D CB -1.348 39.491 40.800 0.064 0.000 1.108 3 D HN 0.529 nan 8.370 nan 0.000 0.420 4 L N 0.616 121.822 121.223 -0.029 0.000 2.027 4 L HA 0.177 4.517 4.340 -0.001 0.000 0.206 4 L C -1.037 175.830 176.870 -0.005 0.000 1.074 4 L CA 1.408 56.234 54.840 -0.024 0.000 0.745 4 L CB -1.159 40.870 42.059 -0.049 0.000 0.898 4 L HN 0.158 nan 8.230 nan 0.000 0.433 5 P HA 0.160 nan 4.420 nan 0.000 0.282 5 P C 0.290 177.560 177.300 -0.049 0.000 1.259 5 P CA -0.121 62.974 63.100 -0.008 0.000 0.826 5 P CB 1.419 33.154 31.700 0.059 0.000 1.064 6 C N -2.071 117.153 119.300 -0.126 0.000 2.865 6 C HA 0.538 4.997 4.460 -0.001 0.000 0.280 6 C C 1.598 176.524 174.990 -0.106 0.000 1.255 6 C CA 0.432 59.366 59.018 -0.140 0.000 1.705 6 C CB -1.070 26.530 27.740 -0.234 0.000 2.080 6 C HN 0.805 nan 8.230 nan 0.000 0.591 7 G N 0.883 109.627 108.800 -0.093 0.000 2.162 7 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.260 7 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.260 7 G C -0.110 174.793 174.900 0.005 0.000 0.976 7 G CA 0.366 45.490 45.100 0.041 0.000 0.655 7 G HN 0.913 nan 8.290 nan 0.000 0.533 8 V N 0.839 120.622 119.914 -0.219 0.000 2.347 8 V HA 0.724 4.843 4.120 -0.001 0.000 0.280 8 V C -0.330 175.622 176.094 -0.237 0.000 1.021 8 V CA -0.641 61.590 62.300 -0.115 0.000 0.847 8 V CB 0.722 32.511 31.823 -0.055 0.000 0.990 8 V HN 0.273 nan 8.190 nan 0.000 0.444 9 Y N 2.150 122.491 120.300 0.068 0.000 2.534 9 Y HA 0.713 5.262 4.550 -0.001 0.000 0.345 9 Y C -0.358 175.353 175.900 -0.315 0.000 1.031 9 Y CA -1.037 57.001 58.100 -0.105 0.000 1.022 9 Y CB 2.386 40.719 38.460 -0.212 0.000 1.292 9 Y HN 0.538 nan 8.280 nan 0.000 0.459 10 D N 2.040 122.203 120.400 -0.395 0.000 2.688 10 D HA 0.245 4.884 4.640 -0.001 0.000 0.210 10 D C -2.573 173.372 176.300 -0.590 0.000 1.333 10 D CA -1.718 51.961 54.000 -0.536 0.000 0.920 10 D CB 2.661 43.363 40.800 -0.163 0.000 1.554 10 D HN 0.134 nan 8.370 nan 0.000 0.579 11 P HA -0.017 nan 4.420 nan 0.000 0.226 11 P C 1.051 178.205 177.300 -0.244 0.000 1.146 11 P CA 0.799 63.613 63.100 -0.476 0.000 0.773 11 P CB 0.304 31.736 31.700 -0.446 0.000 0.772 12 A N -0.234 122.474 122.820 -0.185 0.000 1.978 12 A HA -0.272 4.047 4.320 -0.001 0.000 0.220 12 A C 2.193 179.672 177.584 -0.175 0.000 1.170 12 A CA 1.470 53.443 52.037 -0.108 0.000 0.636 12 A CB -0.984 17.985 19.000 -0.051 0.000 0.810 12 A HN 0.234 nan 8.150 nan 0.000 0.448 13 Q N -0.715 118.897 119.800 -0.313 0.000 2.050 13 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 13 Q C 2.480 178.261 176.000 -0.366 0.000 0.980 13 Q CA 1.481 56.984 55.803 -0.501 0.000 0.840 13 Q CB -0.379 27.777 28.738 -0.970 0.000 0.898 13 Q HN 0.693 nan 8.270 nan 0.000 0.424 14 A N 1.243 123.925 122.820 -0.229 0.000 1.898 14 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 14 A C 2.047 179.637 177.584 0.011 0.000 1.181 14 A CA 1.440 53.484 52.037 0.012 0.000 0.620 14 A CB -0.488 18.528 19.000 0.027 0.000 0.819 14 A HN 0.233 nan 8.150 nan 0.000 0.442 15 R N -0.117 120.364 120.500 -0.032 0.000 2.073 15 R HA -0.088 4.252 4.340 -0.001 0.000 0.234 15 R C 1.897 178.197 176.300 0.001 0.000 1.134 15 R CA 1.840 57.937 56.100 -0.005 0.000 0.952 15 R CB -0.431 29.864 30.300 -0.009 0.000 0.850 15 R HN 0.544 nan 8.270 nan 0.000 0.433 16 I N 0.963 121.523 120.570 -0.018 0.000 2.286 16 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 16 I C 2.092 178.219 176.117 0.018 0.000 1.115 16 I CA 1.117 62.413 61.300 -0.006 0.000 1.392 16 I CB -0.299 37.687 38.000 -0.024 0.000 1.065 16 I HN 0.219 nan 8.210 nan 0.000 0.418 17 E N 1.022 121.246 120.200 0.040 0.000 2.107 17 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 17 E C 2.360 178.989 176.600 0.048 0.000 0.982 17 E CA 1.346 57.783 56.400 0.063 0.000 0.809 17 E CB -0.265 29.507 29.700 0.121 0.000 0.756 17 E HN 0.487 nan 8.360 nan 0.000 0.459 18 A N 1.343 124.191 122.820 0.047 0.000 1.969 18 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 18 A C 2.002 179.604 177.584 0.030 0.000 1.169 18 A CA 1.305 53.367 52.037 0.040 0.000 0.635 18 A CB -0.370 18.657 19.000 0.044 0.000 0.810 18 A HN 0.194 nan 8.150 nan 0.000 0.445 19 E N -0.237 119.978 120.200 0.026 0.000 2.106 19 E HA -0.100 4.249 4.350 -0.001 0.000 0.192 19 E C 2.206 178.820 176.600 0.022 0.000 0.984 19 E CA 1.175 57.588 56.400 0.021 0.000 0.806 19 E CB -0.111 29.598 29.700 0.016 0.000 0.750 19 E HN 0.562 nan 8.360 nan 0.000 0.458 20 S N 0.314 116.028 115.700 0.024 0.000 2.368 20 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 20 S C 2.179 176.792 174.600 0.021 0.000 1.029 20 S CA 0.677 58.891 58.200 0.024 0.000 0.988 20 S CB -0.069 63.146 63.200 0.024 0.000 0.838 20 S HN 0.059 nan 8.310 nan 0.000 0.462 21 V N 2.029 121.955 119.914 0.021 0.000 2.255 21 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 21 V C 2.427 178.531 176.094 0.017 0.000 1.051 21 V CA 1.924 64.233 62.300 0.016 0.000 1.018 21 V CB -0.512 31.323 31.823 0.020 0.000 0.641 21 V HN 0.440 nan 8.190 nan 0.000 0.445 22 K N -0.047 120.366 120.400 0.021 0.000 2.057 22 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 22 K C 2.198 178.813 176.600 0.025 0.000 1.049 22 K CA 1.441 57.740 56.287 0.021 0.000 0.931 22 K CB -0.309 32.203 32.500 0.019 0.000 0.714 22 K HN 0.431 nan 8.250 nan 0.000 0.440 23 A N 1.276 124.113 122.820 0.028 0.000 1.933 23 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 23 A C 2.033 179.647 177.584 0.049 0.000 1.175 23 A CA 1.391 53.449 52.037 0.036 0.000 0.628 23 A CB -0.502 18.519 19.000 0.034 0.000 0.814 23 A HN 0.337 nan 8.150 nan 0.000 0.444 24 I N -0.704 119.890 120.570 0.039 0.000 2.315 24 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 24 I C 2.731 178.874 176.117 0.043 0.000 1.117 24 I CA 1.313 62.636 61.300 0.039 0.000 1.404 24 I CB -0.428 37.569 38.000 -0.004 0.000 1.071 24 I HN 0.429 nan 8.210 nan 0.000 0.419 25 Q N 0.608 120.426 119.800 0.030 0.000 2.124 25 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 25 Q C 2.035 178.065 176.000 0.050 0.000 0.977 25 Q CA 1.505 57.327 55.803 0.031 0.000 0.850 25 Q CB -0.119 28.631 28.738 0.021 0.000 0.901 25 Q HN 0.565 nan 8.270 nan 0.000 0.429 26 E N 0.711 120.942 120.200 0.051 0.000 2.106 26 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 26 E C 1.831 178.478 176.600 0.079 0.000 0.984 26 E CA 0.735 57.167 56.400 0.053 0.000 0.806 26 E CB 0.062 29.786 29.700 0.040 0.000 0.750 26 E HN 0.247 nan 8.360 nan 0.000 0.458 27 K N 0.285 120.757 120.400 0.119 0.000 2.155 27 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 27 K C 2.104 178.883 176.600 0.300 0.000 1.052 27 K CA 0.941 57.343 56.287 0.192 0.000 0.948 27 K CB -0.013 32.664 32.500 0.295 0.000 0.728 27 K HN 0.119 nan 8.250 nan 0.000 0.448 28 M N 0.263 120.021 119.600 0.263 0.000 2.175 28 M HA -0.096 4.384 4.480 -0.001 0.000 0.264 28 M C 2.263 178.661 176.300 0.163 0.000 1.063 28 M CA 1.313 56.766 55.300 0.256 0.000 1.119 28 M CB -0.231 32.426 32.600 0.096 0.000 1.377 28 M HN 0.136 nan 8.290 nan 0.000 0.415 29 A N 0.018 122.900 122.820 0.104 0.000 2.178 29 A HA 0.117 4.436 4.320 -0.001 0.000 0.218 29 A C 2.012 179.628 177.584 0.053 0.000 1.157 29 A CA 1.649 53.724 52.037 0.064 0.000 0.689 29 A CB -0.562 18.465 19.000 0.045 0.000 0.787 29 A HN 0.507 nan 8.150 nan 0.000 0.465 30 A N -1.332 121.524 122.820 0.060 0.000 2.431 30 A HA 0.334 4.653 4.320 -0.001 0.000 0.239 30 A C 0.397 177.969 177.584 -0.021 0.000 1.230 30 A CA 0.095 52.141 52.037 0.015 0.000 0.928 30 A CB 0.104 19.103 19.000 -0.003 0.000 1.006 30 A HN 0.330 nan 8.150 nan 0.000 0.520 31 N N 0.977 119.684 118.700 0.012 0.000 2.594 31 N HA 0.096 4.836 4.740 -0.001 0.000 0.280 31 N C -0.931 174.642 175.510 0.105 0.000 1.156 31 N CA -0.177 52.843 53.050 -0.050 0.000 0.831 31 N CB 1.327 39.575 38.487 -0.399 0.000 1.379 31 N HN 0.206 nan 8.380 nan 0.000 0.536 32 D N 0.847 121.289 120.400 0.069 0.000 2.324 32 D HA -0.070 4.569 4.640 -0.001 0.000 0.235 32 D C -0.116 176.242 176.300 0.097 0.000 1.095 32 D CA -0.128 53.924 54.000 0.087 0.000 0.871 32 D CB -0.065 40.764 40.800 0.049 0.000 0.906 32 D HN 0.511 nan 8.370 nan 0.000 0.522 33 D N 0.968 121.440 120.400 0.121 0.000 2.458 33 D HA -0.101 4.538 4.640 -0.001 0.000 0.243 33 D C 1.356 177.749 176.300 0.155 0.000 1.146 33 D CA -0.427 53.653 54.000 0.134 0.000 0.877 33 D CB 1.212 42.096 40.800 0.140 0.000 1.176 33 D HN -0.003 nan 8.370 nan 0.000 0.461 34 L N 5.562 126.841 121.223 0.092 0.000 1.971 34 L HA -0.242 4.097 4.340 -0.001 0.000 0.215 34 L C 1.902 178.736 176.870 -0.060 0.000 1.072 34 L CA 2.072 56.902 54.840 -0.016 0.000 0.758 34 L CB -0.973 41.019 42.059 -0.112 0.000 0.889 34 L HN 0.592 nan 8.230 nan 0.000 0.433 35 H N -2.132 116.983 119.070 0.074 0.000 2.421 35 H HA -0.153 4.402 4.556 -0.001 0.000 0.298 35 H C 1.742 177.120 175.328 0.084 0.000 1.087 35 H CA 2.014 58.100 56.048 0.064 0.000 1.330 35 H CB -0.377 29.423 29.762 0.063 0.000 1.388 35 H HN 0.448 nan 8.280 nan 0.000 0.526 36 F N 1.495 121.507 119.950 0.103 0.000 2.146 36 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 36 F C 2.102 177.919 175.800 0.028 0.000 1.096 36 F CA 1.103 59.138 58.000 0.058 0.000 1.275 36 F CB -0.036 38.990 39.000 0.044 0.000 1.008 36 F HN 0.033 nan 8.300 nan 0.000 0.480 37 Q N 0.599 120.401 119.800 0.003 0.000 2.124 37 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 37 Q C 2.496 178.406 176.000 -0.152 0.000 0.977 37 Q CA 1.994 57.740 55.803 -0.095 0.000 0.850 37 Q CB -0.554 28.184 28.738 0.001 0.000 0.901 37 Q HN 0.526 nan 8.270 nan 0.000 0.429 38 I N 0.275 120.778 120.570 -0.112 0.000 2.142 38 I HA -0.288 3.881 4.170 -0.001 0.000 0.240 38 I C 2.543 178.588 176.117 -0.120 0.000 1.078 38 I CA 1.155 62.394 61.300 -0.102 0.000 1.343 38 I CB -0.283 37.666 38.000 -0.085 0.000 1.046 38 I HN 0.148 nan 8.210 nan 0.000 0.405 39 R N 0.848 121.269 120.500 -0.133 0.000 2.091 39 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 39 R C 2.451 178.613 176.300 -0.229 0.000 1.136 39 R CA 1.583 57.597 56.100 -0.144 0.000 0.959 39 R CB -0.582 29.653 30.300 -0.107 0.000 0.856 39 R HN 0.388 nan 8.270 nan 0.000 0.437 40 A N 0.510 123.078 122.820 -0.419 0.000 1.902 40 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 40 A C 2.193 179.651 177.584 -0.209 0.000 1.181 40 A CA 1.942 53.734 52.037 -0.408 0.000 0.623 40 A CB -0.753 17.863 19.000 -0.641 0.000 0.818 40 A HN 0.286 nan 8.150 nan 0.000 0.443 41 T N -0.396 114.055 114.554 -0.171 0.000 2.737 41 T HA -0.107 4.242 4.350 -0.001 0.000 0.265 41 T C 1.901 176.554 174.700 -0.079 0.000 1.038 41 T CA 1.538 63.577 62.100 -0.102 0.000 1.144 41 T CB -0.456 68.362 68.868 -0.083 0.000 0.866 41 T HN 0.149 nan 8.240 nan 0.000 0.434 42 V N 1.496 121.362 119.914 -0.080 0.000 2.287 42 V HA -0.152 3.967 4.120 -0.001 0.000 0.248 42 V C 2.386 178.449 176.094 -0.052 0.000 1.053 42 V CA 1.584 63.849 62.300 -0.057 0.000 1.027 42 V CB -0.586 31.207 31.823 -0.051 0.000 0.646 42 V HN 0.489 nan 8.190 nan 0.000 0.447 43 I N -0.266 120.265 120.570 -0.065 0.000 2.353 43 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 43 I C 2.531 178.624 176.117 -0.040 0.000 1.119 43 I CA 1.592 62.862 61.300 -0.049 0.000 1.417 43 I CB -0.407 37.559 38.000 -0.056 0.000 1.078 43 I HN 0.289 nan 8.210 nan 0.000 0.421 44 K N 1.300 121.670 120.400 -0.051 0.000 2.097 44 K HA -0.259 4.060 4.320 -0.001 0.000 0.206 44 K C 2.022 178.609 176.600 -0.023 0.000 1.049 44 K CA 1.652 57.919 56.287 -0.033 0.000 0.933 44 K CB 0.038 32.514 32.500 -0.040 0.000 0.717 44 K HN 0.082 nan 8.250 nan 0.000 0.442 45 E N 0.796 120.979 120.200 -0.029 0.000 2.077 45 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 45 E C 1.953 178.542 176.600 -0.019 0.000 0.989 45 E CA 1.688 58.075 56.400 -0.022 0.000 0.800 45 E CB 0.074 29.758 29.700 -0.027 0.000 0.746 45 E HN 0.410 nan 8.360 nan 0.000 0.452 46 Q N -0.543 119.244 119.800 -0.021 0.000 2.079 46 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 46 Q C 2.141 178.135 176.000 -0.010 0.000 0.974 46 Q CA 1.166 56.958 55.803 -0.018 0.000 0.840 46 Q CB -0.058 28.669 28.738 -0.019 0.000 0.898 46 Q HN 0.091 nan 8.270 nan 0.000 0.430 47 R N 0.573 121.072 120.500 -0.002 0.000 2.092 47 R HA 0.014 4.354 4.340 -0.001 0.000 0.231 47 R C 2.076 178.388 176.300 0.020 0.000 1.119 47 R CA 1.256 57.364 56.100 0.014 0.000 0.970 47 R CB -1.113 29.197 30.300 0.017 0.000 0.864 47 R HN 0.277 nan 8.270 nan 0.000 0.440 48 A N 1.286 124.113 122.820 0.011 0.000 1.930 48 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 48 A C 2.178 179.770 177.584 0.012 0.000 1.175 48 A CA 1.649 53.696 52.037 0.015 0.000 0.627 48 A CB -0.306 18.698 19.000 0.008 0.000 0.815 48 A HN 0.304 nan 8.150 nan 0.000 0.443 49 E N 0.320 120.520 120.200 -0.001 0.000 2.072 49 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 49 E C 1.799 178.392 176.600 -0.011 0.000 0.985 49 E CA 1.247 57.642 56.400 -0.008 0.000 0.801 49 E CB -0.429 29.258 29.700 -0.022 0.000 0.750 49 E HN 0.589 nan 8.360 nan 0.000 0.452 50 L N -0.061 121.149 121.223 -0.023 0.000 2.046 50 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 50 L C 2.548 179.383 176.870 -0.059 0.000 1.077 50 L CA 1.151 55.947 54.840 -0.073 0.000 0.747 50 L CB -0.635 41.409 42.059 -0.025 0.000 0.896 50 L HN 0.240 nan 8.230 nan 0.000 0.432 51 A N 0.168 123.022 122.820 0.056 0.000 1.908 51 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 51 A C 2.325 179.954 177.584 0.076 0.000 1.181 51 A CA 1.780 53.887 52.037 0.116 0.000 0.627 51 A CB -0.365 18.687 19.000 0.086 0.000 0.818 51 A HN 0.329 nan 8.150 nan 0.000 0.445 52 K N -1.501 118.924 120.400 0.042 0.000 2.057 52 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 52 K C 2.106 178.734 176.600 0.046 0.000 1.049 52 K CA 1.638 57.945 56.287 0.034 0.000 0.931 52 K CB -0.355 32.157 32.500 0.020 0.000 0.714 52 K HN 0.729 nan 8.250 nan 0.000 0.440 53 H N 0.815 119.841 119.070 -0.074 0.000 2.319 53 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 53 H C 1.977 177.283 175.328 -0.037 0.000 1.092 53 H CA 1.853 57.846 56.048 -0.091 0.000 1.302 53 H CB -0.064 29.577 29.762 -0.202 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N -0.007 119.010 119.070 -0.089 0.000 2.353 54 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 54 H C 2.615 177.889 175.328 -0.090 0.000 1.090 54 H CA 1.520 57.481 56.048 -0.146 0.000 1.327 54 H CB -0.336 29.380 29.762 -0.077 0.000 1.383 54 H HN 0.370 nan 8.280 nan 0.000 0.508 55 L N 0.375 121.652 121.223 0.090 0.000 2.093 55 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 55 L C 2.147 179.106 176.870 0.147 0.000 1.085 55 L CA 0.994 55.891 54.840 0.096 0.000 0.755 55 L CB -0.279 41.822 42.059 0.070 0.000 0.904 55 L HN 0.105 nan 8.230 nan 0.000 0.435 56 D N -0.146 120.313 120.400 0.098 0.000 2.149 56 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 56 D C 2.314 178.771 176.300 0.261 0.000 0.990 56 D CA 1.075 55.187 54.000 0.188 0.000 0.839 56 D CB -0.165 40.710 40.800 0.124 0.000 0.948 56 D HN 0.090 nan 8.370 nan 0.000 0.460 57 V N 0.939 120.902 119.914 0.082 0.000 2.358 57 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 57 V C 2.617 178.832 176.094 0.202 0.000 1.047 57 V CA 1.023 63.393 62.300 0.116 0.000 1.035 57 V CB -0.382 31.451 31.823 0.018 0.000 0.658 57 V HN 0.207 nan 8.190 nan 0.000 0.452 58 L N -1.566 119.760 121.223 0.172 0.000 2.046 58 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 58 L C 2.320 179.375 176.870 0.307 0.000 1.077 58 L CA 2.239 57.134 54.840 0.091 0.000 0.747 58 L CB -0.548 41.531 42.059 0.033 0.000 0.896 58 L HN 0.546 nan 8.230 nan 0.000 0.432 59 W N 1.015 122.500 121.300 0.308 0.000 2.381 59 W HA -0.229 4.430 4.660 -0.001 0.000 0.301 59 W C 2.895 179.652 176.519 0.397 0.000 1.205 59 W CA 1.886 59.506 57.345 0.458 0.000 1.285 59 W CB -0.176 29.474 29.460 0.317 0.000 1.133 59 W HN 0.220 nan 8.180 nan 0.000 0.521 60 S N -1.050 114.796 115.700 0.243 0.000 2.406 60 S HA -0.073 4.396 4.470 -0.001 0.000 0.224 60 S C 1.246 175.847 174.600 0.002 0.000 1.030 60 S CA 1.393 59.572 58.200 -0.036 0.000 0.958 60 S CB -0.352 62.949 63.200 0.167 0.000 0.811 60 S HN 0.181 nan 8.310 nan 0.000 0.489 61 D N -0.218 120.234 120.400 0.087 0.000 2.566 61 D HA 0.170 4.810 4.640 -0.001 0.000 0.253 61 D C 1.593 177.862 176.300 -0.052 0.000 0.992 61 D CA 0.666 54.722 54.000 0.094 0.000 0.940 61 D CB -0.635 40.327 40.800 0.269 0.000 1.095 61 D HN 0.406 nan 8.370 nan 0.000 0.480 62 Y N 1.024 121.066 120.300 -0.430 0.000 2.130 62 Y HA 0.035 4.584 4.550 -0.001 0.000 0.287 62 Y C 0.210 175.834 175.900 -0.461 0.000 1.124 62 Y CA 0.685 58.269 58.100 -0.860 0.000 1.118 62 Y CB -0.394 37.199 38.460 -1.446 0.000 0.994 62 Y HN -0.259 nan 8.280 nan 0.000 0.497 63 F N 3.201 122.937 119.950 -0.358 0.000 2.578 63 F HA 0.165 4.691 4.527 -0.001 0.000 0.376 63 F C 0.413 175.990 175.800 -0.371 0.000 1.085 63 F CA -0.089 57.660 58.000 -0.419 0.000 1.260 63 F CB 0.187 38.863 39.000 -0.540 0.000 1.095 63 F HN -0.051 nan 8.300 nan 0.000 0.573 64 K N 4.770 125.059 120.400 -0.185 0.000 2.258 64 K HA 0.371 4.691 4.320 -0.001 0.000 0.236 64 K C -1.812 174.655 176.600 -0.222 0.000 1.008 64 K CA -2.011 54.111 56.287 -0.276 0.000 0.869 64 K CB 0.670 32.904 32.500 -0.443 0.000 1.171 64 K HN 0.077 nan 8.250 nan 0.000 0.447 65 P HA -0.151 nan 4.420 nan 0.000 0.216 65 P C -1.531 175.768 177.300 -0.002 0.000 1.157 65 P CA 1.907 65.068 63.100 0.103 0.000 0.880 65 P CB -0.594 31.127 31.700 0.035 0.000 0.791 66 P HA -0.175 nan 4.420 nan 0.000 0.216 66 P C 1.180 178.427 177.300 -0.087 0.000 1.150 66 P CA 1.544 64.553 63.100 -0.151 0.000 0.837 66 P CB -0.522 31.034 31.700 -0.241 0.000 0.786 67 H N -2.570 116.421 119.070 -0.132 0.000 2.353 67 H HA -0.074 4.481 4.556 -0.001 0.000 0.300 67 H C 1.569 176.799 175.328 -0.163 0.000 1.090 67 H CA 0.752 56.711 56.048 -0.147 0.000 1.327 67 H CB -0.553 29.032 29.762 -0.294 0.000 1.383 67 H HN 0.094 nan 8.280 nan 0.000 0.508 68 F N 1.137 121.120 119.950 0.054 0.000 2.293 68 F HA -0.077 4.450 4.527 -0.001 0.000 0.300 68 F C 2.133 177.938 175.800 0.008 0.000 1.086 68 F CA 0.953 58.918 58.000 -0.059 0.000 1.375 68 F CB -0.193 38.716 39.000 -0.151 0.000 1.045 68 F HN 0.196 nan 8.300 nan 0.000 0.516 69 E N -0.625 119.673 120.200 0.163 0.000 2.112 69 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 69 E C 2.240 178.846 176.600 0.010 0.000 0.979 69 E CA 1.193 57.643 56.400 0.083 0.000 0.814 69 E CB -0.164 29.564 29.700 0.047 0.000 0.762 69 E HN 0.194 nan 8.360 nan 0.000 0.460 70 S N -0.048 115.631 115.700 -0.034 0.000 2.406 70 S HA -0.045 4.425 4.470 -0.001 0.000 0.228 70 S C 0.061 174.407 174.600 -0.423 0.000 1.020 70 S CA 0.763 58.822 58.200 -0.234 0.000 0.965 70 S CB 0.046 63.079 63.200 -0.279 0.000 0.798 70 S HN 0.222 nan 8.310 nan 0.000 0.488 71 Y N 0.489 120.786 120.300 -0.006 0.000 2.837 71 Y HA 0.369 4.919 4.550 -0.001 0.000 0.356 71 Y C -2.299 173.615 175.900 0.023 0.000 1.035 71 Y CA -2.406 55.684 58.100 -0.017 0.000 1.165 71 Y CB 0.764 39.170 38.460 -0.090 0.000 1.147 71 Y HN 0.088 nan 8.280 nan 0.000 0.628 72 P HA -0.217 nan 4.420 nan 0.000 0.220 72 P C 1.256 178.643 177.300 0.145 0.000 1.144 72 P CA 1.484 64.664 63.100 0.132 0.000 0.800 72 P CB 0.408 32.157 31.700 0.082 0.000 0.772 73 E N -0.676 119.607 120.200 0.139 0.000 2.474 73 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 73 E C 1.633 178.295 176.600 0.105 0.000 1.039 73 E CA 0.073 56.543 56.400 0.116 0.000 0.881 73 E CB -0.877 28.884 29.700 0.102 0.000 0.970 73 E HN 0.156 nan 8.360 nan 0.000 0.486 74 L N 1.906 123.194 121.223 0.108 0.000 2.012 74 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 74 L C 2.291 179.231 176.870 0.117 0.000 1.073 74 L CA 1.888 56.745 54.840 0.028 0.000 0.748 74 L CB -0.853 41.148 42.059 -0.098 0.000 0.891 74 L HN 0.158 nan 8.230 nan 0.000 0.431 75 H N -0.890 118.318 119.070 0.230 0.000 2.289 75 H HA -0.145 4.410 4.556 -0.001 0.000 0.296 75 H C 2.094 177.419 175.328 -0.005 0.000 1.091 75 H CA 2.150 58.292 56.048 0.157 0.000 1.274 75 H CB -0.700 29.095 29.762 0.055 0.000 1.364 75 H HN 0.358 nan 8.280 nan 0.000 0.490 76 T N 1.787 116.414 114.554 0.122 0.000 2.788 76 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 76 T C 2.219 176.871 174.700 -0.080 0.000 1.044 76 T CA 0.947 63.046 62.100 -0.001 0.000 1.139 76 T CB -0.425 68.451 68.868 0.014 0.000 0.867 76 T HN 0.070 nan 8.240 nan 0.000 0.454 77 L N 1.453 122.649 121.223 -0.045 0.000 1.994 77 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 77 L C 2.421 179.186 176.870 -0.175 0.000 1.071 77 L CA 1.672 56.450 54.840 -0.104 0.000 0.745 77 L CB -0.825 41.225 42.059 -0.015 0.000 0.892 77 L HN 0.084 nan 8.230 nan 0.000 0.431 78 V N 0.247 120.109 119.914 -0.087 0.000 2.358 78 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 78 V C 2.517 178.480 176.094 -0.217 0.000 1.047 78 V CA 1.970 64.213 62.300 -0.095 0.000 1.035 78 V CB -1.069 30.764 31.823 0.016 0.000 0.658 78 V HN 0.623 nan 8.190 nan 0.000 0.452 79 N N 0.307 118.851 118.700 -0.261 0.000 2.120 79 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 79 N C 1.849 177.200 175.510 -0.264 0.000 1.024 79 N CA 1.719 54.597 53.050 -0.286 0.000 0.852 79 N CB 0.048 38.382 38.487 -0.255 0.000 1.003 79 N HN 0.629 nan 8.380 nan 0.000 0.424 80 E N 0.228 120.226 120.200 -0.337 0.000 2.150 80 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 80 E C 1.974 178.241 176.600 -0.556 0.000 0.985 80 E CA 0.730 56.853 56.400 -0.462 0.000 0.814 80 E CB -0.047 29.248 29.700 -0.676 0.000 0.752 80 E HN 0.403 nan 8.360 nan 0.000 0.466 81 A N 1.432 123.936 122.820 -0.526 0.000 1.873 81 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 81 A C 2.576 180.108 177.584 -0.087 0.000 1.186 81 A CA 1.654 53.547 52.037 -0.241 0.000 0.616 81 A CB -0.845 18.096 19.000 -0.099 0.000 0.823 81 A HN 0.226 nan 8.150 nan 0.000 0.442 82 V N -2.134 117.710 119.914 -0.116 0.000 2.515 82 V HA -0.159 3.960 4.120 -0.001 0.000 0.250 82 V C 1.985 178.041 176.094 -0.062 0.000 1.058 82 V CA 2.222 64.478 62.300 -0.073 0.000 1.064 82 V CB -0.885 30.878 31.823 -0.100 0.000 0.675 82 V HN 0.467 nan 8.190 nan 0.000 0.461 83 K N 1.043 121.388 120.400 -0.091 0.000 2.148 83 K HA 0.095 4.414 4.320 -0.001 0.000 0.204 83 K C 2.377 178.970 176.600 -0.012 0.000 1.050 83 K CA 1.350 57.601 56.287 -0.059 0.000 0.942 83 K CB -0.430 32.023 32.500 -0.079 0.000 0.724 83 K HN 0.593 nan 8.250 nan 0.000 0.446 84 A N 1.090 123.920 122.820 0.015 0.000 1.969 84 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 84 A C 2.017 179.637 177.584 0.061 0.000 1.169 84 A CA 1.084 53.176 52.037 0.092 0.000 0.635 84 A CB -0.432 18.710 19.000 0.237 0.000 0.810 84 A HN 0.151 nan 8.150 nan 0.000 0.445 85 L N -0.645 120.602 121.223 0.040 0.000 2.109 85 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 85 L C 2.774 179.653 176.870 0.015 0.000 1.086 85 L CA 1.229 56.087 54.840 0.030 0.000 0.760 85 L CB -0.293 41.781 42.059 0.026 0.000 0.910 85 L HN 0.301 nan 8.230 nan 0.000 0.437 86 S N -0.088 115.614 115.700 0.004 0.000 2.383 86 S HA -0.143 4.326 4.470 -0.001 0.000 0.227 86 S C 2.177 176.778 174.600 0.002 0.000 1.026 86 S CA 1.171 59.369 58.200 -0.003 0.000 0.981 86 S CB -0.213 62.979 63.200 -0.014 0.000 0.818 86 S HN 0.497 nan 8.310 nan 0.000 0.472 87 A N 1.337 124.163 122.820 0.010 0.000 1.969 87 A HA 0.181 4.500 4.320 -0.001 0.000 0.218 87 A C 2.287 179.879 177.584 0.014 0.000 1.169 87 A CA 1.525 53.570 52.037 0.014 0.000 0.635 87 A CB -0.850 18.165 19.000 0.025 0.000 0.810 87 A HN 0.501 nan 8.150 nan 0.000 0.445 88 A N -0.166 122.665 122.820 0.018 0.000 1.969 88 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 88 A C 2.067 179.655 177.584 0.006 0.000 1.169 88 A CA 1.620 53.667 52.037 0.015 0.000 0.635 88 A CB -0.346 18.667 19.000 0.022 0.000 0.810 88 A HN 0.533 nan 8.150 nan 0.000 0.445 89 K N -0.269 120.132 120.400 0.002 0.000 2.057 89 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 89 K C 1.797 178.392 176.600 -0.009 0.000 1.049 89 K CA 1.222 57.506 56.287 -0.006 0.000 0.931 89 K CB -0.252 32.243 32.500 -0.007 0.000 0.714 89 K HN 0.409 nan 8.250 nan 0.000 0.440 90 A N 0.696 123.512 122.820 -0.005 0.000 2.276 90 A HA 0.063 4.383 4.320 -0.001 0.000 0.212 90 A C 0.486 178.067 177.584 -0.004 0.000 1.230 90 A CA 0.105 52.138 52.037 -0.006 0.000 0.844 90 A CB 0.081 19.078 19.000 -0.005 0.000 0.860 90 A HN 0.128 nan 8.150 nan 0.000 0.486 91 S N -1.701 113.998 115.700 -0.002 0.000 2.569 91 S HA 0.471 4.941 4.470 -0.001 0.000 0.280 91 S C 0.711 175.311 174.600 0.000 0.000 1.111 91 S CA 0.310 58.510 58.200 0.001 0.000 0.887 91 S CB 1.510 64.713 63.200 0.005 0.000 1.095 91 S HN 0.536 nan 8.310 nan 0.000 0.476 92 T N -0.745 113.810 114.554 0.003 0.000 3.054 92 T HA 0.256 4.606 4.350 -0.001 0.000 0.255 92 T C -0.008 174.700 174.700 0.013 0.000 1.035 92 T CA -0.186 61.919 62.100 0.007 0.000 0.941 92 T CB -0.123 68.751 68.868 0.010 0.000 1.026 92 T HN 0.460 nan 8.240 nan 0.000 0.533 93 D N 2.804 123.211 120.400 0.011 0.000 2.336 93 D HA 0.252 4.892 4.640 -0.001 0.000 0.249 93 D C -1.728 174.579 176.300 0.012 0.000 1.213 93 D CA -2.404 51.603 54.000 0.012 0.000 0.870 93 D CB 1.898 42.703 40.800 0.009 0.000 1.076 93 D HN 0.007 nan 8.370 nan 0.000 0.483 94 P HA -0.128 nan 4.420 nan 0.000 0.220 94 P C 0.880 178.185 177.300 0.008 0.000 1.144 94 P CA 1.096 64.204 63.100 0.014 0.000 0.800 94 P CB 0.244 31.953 31.700 0.015 0.000 0.772 95 A N -0.433 122.390 122.820 0.005 0.000 1.972 95 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 95 A C 2.221 179.805 177.584 0.000 0.000 1.169 95 A CA 2.297 54.333 52.037 -0.001 0.000 0.635 95 A CB -1.832 17.166 19.000 -0.002 0.000 0.810 95 A HN 0.346 nan 8.150 nan 0.000 0.446 96 T N -3.100 111.459 114.554 0.008 0.000 2.857 96 T HA 0.068 4.417 4.350 -0.001 0.000 0.266 96 T C 1.892 176.605 174.700 0.020 0.000 1.048 96 T CA 1.447 63.556 62.100 0.015 0.000 1.139 96 T CB -0.739 68.140 68.868 0.017 0.000 0.874 96 T HN 0.353 nan 8.240 nan 0.000 0.455 97 G N 0.837 109.647 108.800 0.017 0.000 2.408 97 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.217 97 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.217 97 G C 1.645 176.556 174.900 0.017 0.000 1.150 97 G CA 0.852 45.964 45.100 0.021 0.000 0.776 97 G HN 0.533 nan 8.290 nan 0.000 0.542 98 Q N 0.685 120.488 119.800 0.005 0.000 2.119 98 Q HA 0.011 4.350 4.340 -0.001 0.000 0.201 98 Q C 2.336 178.320 176.000 -0.028 0.000 0.972 98 Q CA 1.711 57.509 55.803 -0.008 0.000 0.847 98 Q CB -0.313 28.416 28.738 -0.014 0.000 0.903 98 Q HN 0.528 nan 8.270 nan 0.000 0.433 99 K N -0.751 119.630 120.400 -0.032 0.000 2.057 99 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 99 K C 1.860 178.441 176.600 -0.032 0.000 1.049 99 K CA 1.285 57.524 56.287 -0.081 0.000 0.931 99 K CB -0.309 32.168 32.500 -0.037 0.000 0.714 99 K HN 0.253 nan 8.250 nan 0.000 0.440 100 A N 1.290 124.149 122.820 0.066 0.000 1.902 100 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 100 A C 2.122 179.771 177.584 0.108 0.000 1.181 100 A CA 1.337 53.457 52.037 0.139 0.000 0.623 100 A CB -0.621 18.436 19.000 0.095 0.000 0.818 100 A HN 0.333 nan 8.150 nan 0.000 0.443 101 L N -0.456 120.796 121.223 0.049 0.000 2.083 101 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 101 L C 2.028 178.914 176.870 0.026 0.000 1.083 101 L CA 1.352 56.214 54.840 0.038 0.000 0.752 101 L CB -0.599 41.472 42.059 0.019 0.000 0.899 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 D N -0.822 119.560 120.400 -0.030 0.000 2.117 102 D HA -0.202 4.437 4.640 -0.001 0.000 0.197 102 D C 2.076 178.360 176.300 -0.027 0.000 0.987 102 D CA 1.396 55.352 54.000 -0.074 0.000 0.829 102 D CB -0.178 40.513 40.800 -0.181 0.000 0.961 102 D HN 0.268 nan 8.370 nan 0.000 0.460 103 Y N 1.020 121.331 120.300 0.018 0.000 2.200 103 Y HA -0.039 4.510 4.550 -0.001 0.000 0.290 103 Y C 2.458 178.372 175.900 0.023 0.000 1.137 103 Y CA 0.237 58.348 58.100 0.018 0.000 1.163 103 Y CB -0.553 37.915 38.460 0.013 0.000 0.988 103 Y HN -0.026 nan 8.280 nan 0.000 0.518 104 I N -0.715 119.967 120.570 0.187 0.000 2.286 104 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 104 I C 2.492 178.665 176.117 0.093 0.000 1.115 104 I CA 1.143 62.511 61.300 0.113 0.000 1.392 104 I CB -0.552 37.495 38.000 0.077 0.000 1.065 104 I HN 0.159 nan 8.210 nan 0.000 0.418 105 A N 0.118 122.989 122.820 0.085 0.000 1.933 105 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 105 A C 2.251 179.891 177.584 0.094 0.000 1.175 105 A CA 1.400 53.485 52.037 0.079 0.000 0.628 105 A CB -0.469 18.562 19.000 0.053 0.000 0.814 105 A HN 0.464 nan 8.150 nan 0.000 0.444 106 Q N -0.702 119.159 119.800 0.101 0.000 2.123 106 Q HA -0.031 4.309 4.340 -0.001 0.000 0.199 106 Q C 1.948 177.999 176.000 0.086 0.000 0.966 106 Q CA 1.296 57.158 55.803 0.100 0.000 0.845 106 Q CB -0.224 28.592 28.738 0.130 0.000 0.907 106 Q HN 0.750 nan 8.270 nan 0.000 0.439 107 I N 0.512 121.140 120.570 0.098 0.000 2.353 107 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 107 I C 1.929 178.120 176.117 0.123 0.000 1.119 107 I CA 1.119 62.476 61.300 0.095 0.000 1.417 107 I CB -0.154 37.913 38.000 0.111 0.000 1.078 107 I HN 0.180 nan 8.210 nan 0.000 0.421 108 D N 1.203 121.671 120.400 0.113 0.000 2.123 108 D HA -0.265 4.375 4.640 -0.001 0.000 0.196 108 D C 2.209 178.677 176.300 0.280 0.000 0.992 108 D CA 1.455 55.551 54.000 0.160 0.000 0.833 108 D CB 0.026 40.937 40.800 0.184 0.000 0.954 108 D HN 0.104 nan 8.370 nan 0.000 0.455 109 K N 0.016 120.540 120.400 0.207 0.000 2.032 109 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 109 K C 2.210 178.890 176.600 0.134 0.000 1.048 109 K CA 1.340 57.742 56.287 0.193 0.000 0.927 109 K CB -0.207 32.366 32.500 0.121 0.000 0.712 109 K HN 0.246 nan 8.250 nan 0.000 0.441 110 I N 0.478 121.060 120.570 0.021 0.000 2.252 110 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 110 I C 2.253 178.324 176.117 -0.077 0.000 1.102 110 I CA 0.931 62.111 61.300 -0.201 0.000 1.385 110 I CB -0.331 37.393 38.000 -0.461 0.000 1.064 110 I HN 0.187 nan 8.210 nan 0.000 0.414 111 F N 1.186 121.086 119.950 -0.084 0.000 2.043 111 F HA -0.272 4.255 4.527 -0.001 0.000 0.297 111 F C 2.101 177.698 175.800 -0.339 0.000 1.121 111 F CA 1.766 59.609 58.000 -0.262 0.000 1.199 111 F CB -0.654 38.010 39.000 -0.560 0.000 0.968 111 F HN -0.010 nan 8.300 nan 0.000 0.478 112 W N 0.913 122.199 121.300 -0.023 0.000 2.392 112 W HA -0.087 4.573 4.660 -0.000 0.000 0.279 112 W C 2.375 178.822 176.519 -0.119 0.000 1.225 112 W CA 1.133 58.408 57.345 -0.116 0.000 1.233 112 W CB -0.413 29.075 29.460 0.047 0.000 1.122 112 W HN 0.111 nan 8.180 nan 0.000 0.561 113 E N -0.448 119.822 120.200 0.116 0.000 2.072 113 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 113 E C 2.235 178.868 176.600 0.055 0.000 0.985 113 E CA 1.927 58.392 56.400 0.109 0.000 0.801 113 E CB -0.433 29.358 29.700 0.151 0.000 0.750 113 E HN 0.295 nan 8.360 nan 0.000 0.452 114 T N -0.462 114.059 114.554 -0.056 0.000 2.995 114 T HA -0.028 4.321 4.350 -0.001 0.000 0.269 114 T C 1.716 176.353 174.700 -0.106 0.000 1.091 114 T CA 0.516 62.563 62.100 -0.087 0.000 1.128 114 T CB 0.080 68.754 68.868 -0.325 0.000 0.891 114 T HN -0.104 nan 8.240 nan 0.000 0.492 115 K N 1.446 121.719 120.400 -0.211 0.000 2.103 115 K HA 0.101 4.420 4.320 -0.001 0.000 0.204 115 K C 2.263 178.869 176.600 0.010 0.000 1.052 115 K CA 0.923 57.115 56.287 -0.158 0.000 0.945 115 K CB -0.104 32.239 32.500 -0.261 0.000 0.722 115 K HN 0.468 nan 8.250 nan 0.000 0.443 116 K N 0.673 121.105 120.400 0.052 0.000 2.167 116 K HA 0.075 4.394 4.320 -0.001 0.000 0.203 116 K C 1.257 177.889 176.600 0.053 0.000 1.052 116 K CA 0.241 56.569 56.287 0.068 0.000 0.956 116 K CB 0.021 32.570 32.500 0.081 0.000 0.735 116 K HN 0.036 nan 8.250 nan 0.000 0.451 117 A N 0.000 122.852 122.820 0.054 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.046 19.000 0.076 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486