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_J 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 0.000 175.253 175.328 -0.124 0.000 0.993 1 H CA 0.000 55.757 56.048 -0.486 0.000 1.023 1 H CB 0.000 29.580 29.762 -0.303 0.000 1.292 2 C N -0.324 118.729 119.300 -0.412 0.000 2.906 2 C HA 0.328 4.788 4.460 0.000 0.000 0.274 2 C C 0.909 175.856 174.990 -0.071 0.000 1.257 2 C CA 0.455 59.345 59.018 -0.214 0.000 1.695 2 C CB -0.146 27.411 27.740 -0.304 0.000 1.958 2 C HN 0.548 nan 8.230 nan 0.000 0.619 3 D N -0.688 119.689 120.400 -0.038 0.000 3.068 3 D HA -0.164 4.476 4.640 0.000 0.000 0.218 3 D C 0.585 176.888 176.300 0.005 0.000 1.145 3 D CA 0.907 54.923 54.000 0.027 0.000 0.896 3 D CB -1.380 39.452 40.800 0.053 0.000 1.105 3 D HN 0.516 nan 8.370 nan 0.000 0.423 4 L N 0.598 121.802 121.223 -0.031 0.000 2.027 4 L HA 0.179 4.519 4.340 0.000 0.000 0.206 4 L C -1.053 175.817 176.870 -0.000 0.000 1.074 4 L CA 1.425 56.251 54.840 -0.023 0.000 0.745 4 L CB -1.159 40.872 42.059 -0.047 0.000 0.898 4 L HN 0.164 nan 8.230 nan 0.000 0.433 5 P HA 0.152 nan 4.420 nan 0.000 0.281 5 P C 0.403 177.689 177.300 -0.025 0.000 1.249 5 P CA -0.111 62.995 63.100 0.010 0.000 0.810 5 P CB 1.376 33.129 31.700 0.088 0.000 1.008 6 C N -1.798 117.445 119.300 -0.096 0.000 2.735 6 C HA 0.513 4.973 4.460 0.000 0.000 0.271 6 C C 1.626 176.587 174.990 -0.048 0.000 1.281 6 C CA 0.447 59.404 59.018 -0.102 0.000 1.719 6 C CB -1.153 26.469 27.740 -0.198 0.000 2.024 6 C HN 0.807 nan 8.230 nan 0.000 0.566 7 G N 0.631 109.429 108.800 -0.004 0.000 2.179 7 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 7 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 7 G C -0.121 174.859 174.900 0.134 0.000 0.977 7 G CA 0.310 45.491 45.100 0.136 0.000 0.641 7 G HN 0.905 nan 8.290 nan 0.000 0.533 8 V N 0.928 120.799 119.914 -0.071 0.000 2.357 8 V HA 0.742 4.862 4.120 0.000 0.000 0.284 8 V C -0.386 175.632 176.094 -0.128 0.000 1.018 8 V CA -0.717 61.583 62.300 -0.000 0.000 0.841 8 V CB 0.799 32.642 31.823 0.033 0.000 0.991 8 V HN 0.275 nan 8.190 nan 0.000 0.437 9 Y N 2.069 122.410 120.300 0.068 0.000 2.553 9 Y HA 0.735 5.286 4.550 0.000 0.000 0.347 9 Y C -0.360 175.326 175.900 -0.358 0.000 1.019 9 Y CA -1.089 56.934 58.100 -0.129 0.000 1.032 9 Y CB 2.352 40.684 38.460 -0.213 0.000 1.284 9 Y HN 0.540 nan 8.280 nan 0.000 0.466 10 D N 1.618 121.747 120.400 -0.451 0.000 2.688 10 D HA 0.253 4.893 4.640 0.000 0.000 0.210 10 D C -2.570 173.354 176.300 -0.627 0.000 1.333 10 D CA -1.736 51.910 54.000 -0.590 0.000 0.920 10 D CB 2.626 43.307 40.800 -0.198 0.000 1.554 10 D HN 0.129 nan 8.370 nan 0.000 0.579 11 P HA -0.012 nan 4.420 nan 0.000 0.226 11 P C 1.063 178.208 177.300 -0.257 0.000 1.146 11 P CA 0.828 63.634 63.100 -0.490 0.000 0.773 11 P CB 0.302 31.728 31.700 -0.457 0.000 0.772 12 A N -0.198 122.502 122.820 -0.199 0.000 2.024 12 A HA -0.276 4.045 4.320 0.000 0.000 0.220 12 A C 2.186 179.660 177.584 -0.184 0.000 1.164 12 A CA 1.480 53.445 52.037 -0.119 0.000 0.643 12 A CB -1.002 17.962 19.000 -0.060 0.000 0.806 12 A HN 0.240 nan 8.150 nan 0.000 0.451 13 Q N -0.697 118.908 119.800 -0.326 0.000 2.050 13 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 13 Q C 2.482 178.249 176.000 -0.388 0.000 0.980 13 Q CA 1.486 56.978 55.803 -0.518 0.000 0.840 13 Q CB -0.385 27.760 28.738 -0.989 0.000 0.898 13 Q HN 0.699 nan 8.270 nan 0.000 0.424 14 A N 1.324 123.998 122.820 -0.243 0.000 1.898 14 A HA -0.203 4.117 4.320 0.000 0.000 0.216 14 A C 2.061 179.649 177.584 0.007 0.000 1.181 14 A CA 1.439 53.479 52.037 0.005 0.000 0.620 14 A CB -0.526 18.489 19.000 0.024 0.000 0.819 14 A HN 0.240 nan 8.150 nan 0.000 0.442 15 R N -0.103 120.377 120.500 -0.034 0.000 2.083 15 R HA -0.118 4.222 4.340 0.000 0.000 0.237 15 R C 1.938 178.237 176.300 -0.002 0.000 1.137 15 R CA 1.939 58.034 56.100 -0.008 0.000 0.951 15 R CB -0.453 29.840 30.300 -0.012 0.000 0.851 15 R HN 0.547 nan 8.270 nan 0.000 0.434 16 I N 0.995 121.553 120.570 -0.021 0.000 2.208 16 I HA -0.252 3.918 4.170 0.000 0.000 0.245 16 I C 2.165 178.292 176.117 0.018 0.000 1.097 16 I CA 1.180 62.475 61.300 -0.007 0.000 1.363 16 I CB -0.332 37.654 38.000 -0.025 0.000 1.051 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 E N 0.997 121.222 120.200 0.040 0.000 2.106 17 E HA -0.144 4.206 4.350 0.000 0.000 0.192 17 E C 2.343 178.973 176.600 0.050 0.000 0.984 17 E CA 1.380 57.819 56.400 0.065 0.000 0.806 17 E CB -0.278 29.497 29.700 0.124 0.000 0.750 17 E HN 0.497 nan 8.360 nan 0.000 0.458 18 A N 1.560 124.408 122.820 0.047 0.000 1.969 18 A HA -0.153 4.167 4.320 0.000 0.000 0.218 18 A C 1.995 179.597 177.584 0.029 0.000 1.169 18 A CA 1.066 53.127 52.037 0.040 0.000 0.635 18 A CB -0.193 18.833 19.000 0.044 0.000 0.810 18 A HN 0.049 nan 8.150 nan 0.000 0.445 19 E N 0.193 120.408 120.200 0.024 0.000 2.106 19 E HA -0.095 4.255 4.350 0.000 0.000 0.192 19 E C 2.270 178.883 176.600 0.021 0.000 0.984 19 E CA 1.244 57.655 56.400 0.019 0.000 0.806 19 E CB -0.368 29.341 29.700 0.014 0.000 0.750 19 E HN 0.549 nan 8.360 nan 0.000 0.458 20 S N 0.542 116.257 115.700 0.024 0.000 2.368 20 S HA -0.103 4.367 4.470 0.000 0.000 0.225 20 S C 2.254 176.867 174.600 0.022 0.000 1.030 20 S CA 0.844 59.058 58.200 0.024 0.000 0.999 20 S CB -0.147 63.068 63.200 0.026 0.000 0.844 20 S HN 0.047 nan 8.310 nan 0.000 0.459 21 V N 2.088 122.015 119.914 0.022 0.000 2.255 21 V HA -0.229 3.891 4.120 0.000 0.000 0.247 21 V C 2.436 178.540 176.094 0.018 0.000 1.051 21 V CA 1.977 64.287 62.300 0.017 0.000 1.018 21 V CB -0.523 31.312 31.823 0.020 0.000 0.641 21 V HN 0.457 nan 8.190 nan 0.000 0.445 22 K N 0.070 120.482 120.400 0.020 0.000 2.057 22 K HA -0.150 4.170 4.320 0.000 0.000 0.206 22 K C 2.187 178.802 176.600 0.024 0.000 1.050 22 K CA 1.472 57.770 56.287 0.019 0.000 0.935 22 K CB -0.310 32.199 32.500 0.016 0.000 0.715 22 K HN 0.418 nan 8.250 nan 0.000 0.439 23 A N 1.383 124.219 122.820 0.027 0.000 1.933 23 A HA -0.133 4.187 4.320 0.000 0.000 0.218 23 A C 2.059 179.673 177.584 0.050 0.000 1.175 23 A CA 1.401 53.459 52.037 0.035 0.000 0.628 23 A CB -0.516 18.505 19.000 0.034 0.000 0.814 23 A HN 0.351 nan 8.150 nan 0.000 0.444 24 I N -0.654 119.941 120.570 0.042 0.000 2.252 24 I HA -0.304 3.866 4.170 0.000 0.000 0.245 24 I C 2.777 178.924 176.117 0.049 0.000 1.102 24 I CA 1.446 62.773 61.300 0.046 0.000 1.385 24 I CB -0.427 37.576 38.000 0.005 0.000 1.064 24 I HN 0.440 nan 8.210 nan 0.000 0.414 25 Q N 0.376 120.195 119.800 0.032 0.000 2.084 25 Q HA -0.213 4.128 4.340 0.000 0.000 0.202 25 Q C 2.155 178.185 176.000 0.051 0.000 0.978 25 Q CA 1.249 57.071 55.803 0.032 0.000 0.844 25 Q CB -0.095 28.655 28.738 0.020 0.000 0.898 25 Q HN 0.443 nan 8.270 nan 0.000 0.426 26 E N 1.073 121.302 120.200 0.049 0.000 2.077 26 E HA -0.172 4.178 4.350 0.000 0.000 0.193 26 E C 1.796 178.440 176.600 0.074 0.000 0.989 26 E CA 1.122 57.552 56.400 0.050 0.000 0.800 26 E CB -0.057 29.666 29.700 0.038 0.000 0.746 26 E HN 0.339 nan 8.360 nan 0.000 0.452 27 K N 0.149 120.615 120.400 0.111 0.000 2.148 27 K HA 0.012 4.332 4.320 0.000 0.000 0.204 27 K C 2.197 178.958 176.600 0.268 0.000 1.050 27 K CA 0.847 57.237 56.287 0.171 0.000 0.942 27 K CB -0.120 32.538 32.500 0.264 0.000 0.724 27 K HN 0.098 nan 8.250 nan 0.000 0.446 28 M N 0.129 119.879 119.600 0.251 0.000 2.358 28 M HA -0.112 4.368 4.480 0.000 0.000 0.264 28 M C 2.041 178.444 176.300 0.173 0.000 1.064 28 M CA 1.099 56.556 55.300 0.261 0.000 1.093 28 M CB -0.106 32.555 32.600 0.102 0.000 1.401 28 M HN 0.152 nan 8.290 nan 0.000 0.440 29 A N -0.320 122.566 122.820 0.110 0.000 2.169 29 A HA 0.319 4.639 4.320 0.000 0.000 0.212 29 A C 2.051 179.663 177.584 0.048 0.000 1.153 29 A CA 1.110 53.186 52.037 0.066 0.000 0.756 29 A CB -0.344 18.683 19.000 0.044 0.000 0.813 29 A HN 0.444 nan 8.150 nan 0.000 0.471 30 A N -0.873 121.973 122.820 0.044 0.000 2.303 30 A HA 0.286 4.606 4.320 0.000 0.000 0.217 30 A C 0.499 178.052 177.584 -0.051 0.000 1.205 30 A CA 0.139 52.171 52.037 -0.009 0.000 0.875 30 A CB 0.015 18.998 19.000 -0.029 0.000 0.910 30 A HN 0.335 nan 8.150 nan 0.000 0.501 31 N N 0.597 119.282 118.700 -0.025 0.000 2.549 31 N HA 0.190 4.930 4.740 0.000 0.000 0.290 31 N C -1.279 174.291 175.510 0.099 0.000 1.122 31 N CA -0.173 52.833 53.050 -0.073 0.000 0.885 31 N CB 1.535 39.756 38.487 -0.444 0.000 1.455 31 N HN 0.170 nan 8.380 nan 0.000 0.521 32 D N 0.774 121.216 120.400 0.069 0.000 2.325 32 D HA 0.047 4.687 4.640 0.000 0.000 0.225 32 D C -0.002 176.361 176.300 0.105 0.000 1.096 32 D CA -0.233 53.823 54.000 0.093 0.000 0.844 32 D CB -0.094 40.738 40.800 0.053 0.000 0.925 32 D HN 0.530 nan 8.370 nan 0.000 0.513 33 D N -0.021 120.456 120.400 0.129 0.000 2.493 33 D HA -0.055 4.585 4.640 0.000 0.000 0.240 33 D C 1.255 177.653 176.300 0.164 0.000 1.142 33 D CA -0.375 53.711 54.000 0.144 0.000 0.872 33 D CB 0.733 41.625 40.800 0.154 0.000 1.173 33 D HN -0.006 nan 8.370 nan 0.000 0.467 34 L N 4.612 125.898 121.223 0.106 0.000 2.012 34 L HA -0.181 4.159 4.340 0.000 0.000 0.210 34 L C 1.537 178.370 176.870 -0.061 0.000 1.073 34 L CA 2.034 56.873 54.840 -0.003 0.000 0.748 34 L CB -0.879 41.129 42.059 -0.084 0.000 0.891 34 L HN 0.667 nan 8.230 nan 0.000 0.431 35 H N -2.046 117.066 119.070 0.070 0.000 2.389 35 H HA -0.142 4.414 4.556 0.000 0.000 0.299 35 H C 1.746 177.119 175.328 0.075 0.000 1.081 35 H CA 2.087 58.170 56.048 0.059 0.000 1.345 35 H CB -0.362 29.436 29.762 0.062 0.000 1.393 35 H HN 0.453 nan 8.280 nan 0.000 0.520 36 F N 1.492 121.502 119.950 0.101 0.000 2.146 36 F HA -0.191 4.336 4.527 0.000 0.000 0.298 36 F C 2.097 177.912 175.800 0.026 0.000 1.096 36 F CA 1.129 59.163 58.000 0.056 0.000 1.275 36 F CB -0.058 38.967 39.000 0.043 0.000 1.008 36 F HN 0.033 nan 8.300 nan 0.000 0.480 37 Q N 0.657 120.426 119.800 -0.052 0.000 2.124 37 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 37 Q C 2.503 178.392 176.000 -0.186 0.000 0.977 37 Q CA 2.021 57.737 55.803 -0.144 0.000 0.850 37 Q CB -0.576 28.152 28.738 -0.017 0.000 0.901 37 Q HN 0.536 nan 8.270 nan 0.000 0.429 38 I N 0.257 120.744 120.570 -0.139 0.000 2.142 38 I HA -0.286 3.884 4.170 0.000 0.000 0.240 38 I C 2.526 178.561 176.117 -0.136 0.000 1.078 38 I CA 1.147 62.374 61.300 -0.123 0.000 1.343 38 I CB -0.264 37.669 38.000 -0.112 0.000 1.046 38 I HN 0.149 nan 8.210 nan 0.000 0.405 39 R N 0.830 121.242 120.500 -0.147 0.000 2.081 39 R HA -0.147 4.193 4.340 0.000 0.000 0.235 39 R C 2.456 178.619 176.300 -0.227 0.000 1.131 39 R CA 1.526 57.538 56.100 -0.146 0.000 0.960 39 R CB -0.568 29.675 30.300 -0.096 0.000 0.856 39 R HN 0.380 nan 8.270 nan 0.000 0.436 40 A N 0.551 123.116 122.820 -0.426 0.000 1.908 40 A HA -0.165 4.155 4.320 0.000 0.000 0.218 40 A C 2.194 179.649 177.584 -0.214 0.000 1.181 40 A CA 1.993 53.781 52.037 -0.414 0.000 0.627 40 A CB -0.786 17.808 19.000 -0.676 0.000 0.818 40 A HN 0.284 nan 8.150 nan 0.000 0.445 41 T N -0.445 114.000 114.554 -0.181 0.000 2.737 41 T HA -0.099 4.251 4.350 0.000 0.000 0.265 41 T C 1.904 176.555 174.700 -0.082 0.000 1.038 41 T CA 1.490 63.525 62.100 -0.109 0.000 1.144 41 T CB -0.443 68.370 68.868 -0.091 0.000 0.866 41 T HN 0.150 nan 8.240 nan 0.000 0.434 42 V N 1.515 121.378 119.914 -0.084 0.000 2.287 42 V HA -0.162 3.958 4.120 0.000 0.000 0.248 42 V C 2.393 178.457 176.094 -0.051 0.000 1.053 42 V CA 1.620 63.885 62.300 -0.059 0.000 1.027 42 V CB -0.589 31.203 31.823 -0.052 0.000 0.646 42 V HN 0.482 nan 8.190 nan 0.000 0.447 43 I N -0.265 120.268 120.570 -0.061 0.000 2.252 43 I HA -0.242 3.928 4.170 0.000 0.000 0.245 43 I C 2.556 178.652 176.117 -0.035 0.000 1.102 43 I CA 1.751 63.025 61.300 -0.044 0.000 1.385 43 I CB -0.429 37.544 38.000 -0.047 0.000 1.064 43 I HN 0.292 nan 8.210 nan 0.000 0.414 44 K N 1.248 121.620 120.400 -0.047 0.000 2.103 44 K HA -0.275 4.045 4.320 0.000 0.000 0.207 44 K C 2.035 178.622 176.600 -0.021 0.000 1.048 44 K CA 1.798 58.066 56.287 -0.030 0.000 0.930 44 K CB -0.005 32.472 32.500 -0.038 0.000 0.716 44 K HN 0.085 nan 8.250 nan 0.000 0.444 45 E N 0.779 120.962 120.200 -0.027 0.000 2.077 45 E HA -0.207 4.143 4.350 0.000 0.000 0.193 45 E C 1.986 178.576 176.600 -0.017 0.000 0.989 45 E CA 1.761 58.148 56.400 -0.021 0.000 0.800 45 E CB 0.049 29.733 29.700 -0.026 0.000 0.746 45 E HN 0.415 nan 8.360 nan 0.000 0.452 46 Q N -0.584 119.205 119.800 -0.019 0.000 2.046 46 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 46 Q C 2.155 178.151 176.000 -0.008 0.000 0.975 46 Q CA 1.184 56.977 55.803 -0.016 0.000 0.836 46 Q CB -0.070 28.658 28.738 -0.017 0.000 0.896 46 Q HN 0.094 nan 8.270 nan 0.000 0.428 47 R N 0.545 121.046 120.500 0.001 0.000 2.092 47 R HA 0.003 4.343 4.340 0.000 0.000 0.231 47 R C 2.056 178.370 176.300 0.024 0.000 1.119 47 R CA 1.259 57.369 56.100 0.017 0.000 0.970 47 R CB -1.117 29.195 30.300 0.020 0.000 0.864 47 R HN 0.280 nan 8.270 nan 0.000 0.440 48 A N 1.188 124.017 122.820 0.014 0.000 1.930 48 A HA -0.174 4.146 4.320 0.000 0.000 0.217 48 A C 2.170 179.764 177.584 0.017 0.000 1.175 48 A CA 1.607 53.656 52.037 0.019 0.000 0.627 48 A CB -0.298 18.708 19.000 0.011 0.000 0.815 48 A HN 0.297 nan 8.150 nan 0.000 0.443 49 E N 0.321 120.523 120.200 0.003 0.000 2.072 49 E HA -0.117 4.233 4.350 0.000 0.000 0.191 49 E C 1.799 178.396 176.600 -0.006 0.000 0.985 49 E CA 1.206 57.604 56.400 -0.003 0.000 0.801 49 E CB -0.414 29.276 29.700 -0.018 0.000 0.750 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.110 121.101 121.223 -0.020 0.000 2.046 50 L HA -0.133 4.207 4.340 0.000 0.000 0.208 50 L C 2.531 179.368 176.870 -0.054 0.000 1.077 50 L CA 1.114 55.910 54.840 -0.074 0.000 0.747 50 L CB -0.615 41.427 42.059 -0.027 0.000 0.896 50 L HN 0.237 nan 8.230 nan 0.000 0.432 51 A N 0.150 123.010 122.820 0.067 0.000 1.902 51 A HA -0.225 4.095 4.320 0.000 0.000 0.217 51 A C 2.322 179.959 177.584 0.088 0.000 1.181 51 A CA 1.701 53.816 52.037 0.131 0.000 0.623 51 A CB -0.339 18.718 19.000 0.096 0.000 0.818 51 A HN 0.323 nan 8.150 nan 0.000 0.443 52 K N -1.466 118.964 120.400 0.051 0.000 2.057 52 K HA -0.199 4.121 4.320 0.000 0.000 0.207 52 K C 2.102 178.733 176.600 0.051 0.000 1.049 52 K CA 1.656 57.967 56.287 0.041 0.000 0.931 52 K CB -0.357 32.159 32.500 0.026 0.000 0.714 52 K HN 0.737 nan 8.250 nan 0.000 0.440 53 H N 0.744 119.775 119.070 -0.064 0.000 2.321 53 H HA -0.130 4.426 4.556 0.000 0.000 0.300 53 H C 1.981 177.295 175.328 -0.023 0.000 1.087 53 H CA 1.829 57.831 56.048 -0.078 0.000 1.319 53 H CB -0.027 29.624 29.762 -0.185 0.000 1.379 53 H HN 0.259 nan 8.280 nan 0.000 0.501 54 H N -0.005 119.031 119.070 -0.057 0.000 2.353 54 H HA -0.098 4.458 4.556 0.000 0.000 0.300 54 H C 2.590 177.874 175.328 -0.073 0.000 1.090 54 H CA 1.531 57.512 56.048 -0.112 0.000 1.327 54 H CB -0.298 29.435 29.762 -0.049 0.000 1.383 54 H HN 0.375 nan 8.280 nan 0.000 0.508 55 L N 0.360 121.645 121.223 0.103 0.000 2.056 55 L HA -0.148 4.192 4.340 0.000 0.000 0.207 55 L C 2.159 179.122 176.870 0.155 0.000 1.078 55 L CA 0.994 55.898 54.840 0.107 0.000 0.749 55 L CB -0.287 41.819 42.059 0.079 0.000 0.901 55 L HN 0.102 nan 8.230 nan 0.000 0.433 56 D N -0.096 120.364 120.400 0.101 0.000 2.123 56 D HA -0.160 4.480 4.640 0.000 0.000 0.196 56 D C 2.316 178.767 176.300 0.252 0.000 0.992 56 D CA 1.091 55.202 54.000 0.185 0.000 0.833 56 D CB -0.200 40.667 40.800 0.112 0.000 0.954 56 D HN 0.088 nan 8.370 nan 0.000 0.455 57 V N 0.966 120.924 119.914 0.073 0.000 2.343 57 V HA -0.207 3.913 4.120 0.000 0.000 0.247 57 V C 2.634 178.859 176.094 0.219 0.000 1.051 57 V CA 1.079 63.447 62.300 0.113 0.000 1.036 57 V CB -0.419 31.414 31.823 0.016 0.000 0.654 57 V HN 0.205 nan 8.190 nan 0.000 0.451 58 L N -1.598 119.738 121.223 0.188 0.000 2.046 58 L HA -0.220 4.120 4.340 0.000 0.000 0.208 58 L C 2.321 179.371 176.870 0.300 0.000 1.077 58 L CA 2.249 57.152 54.840 0.105 0.000 0.747 58 L CB -0.560 41.517 42.059 0.030 0.000 0.896 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 W N 1.024 122.508 121.300 0.307 0.000 2.379 59 W HA -0.232 4.428 4.660 0.000 0.000 0.307 59 W C 2.934 179.691 176.519 0.397 0.000 1.200 59 W CA 1.918 59.540 57.345 0.462 0.000 1.297 59 W CB -0.212 29.445 29.460 0.327 0.000 1.140 59 W HN 0.224 nan 8.180 nan 0.000 0.507 60 S N -1.028 114.838 115.700 0.277 0.000 2.425 60 S HA -0.085 4.385 4.470 0.000 0.000 0.225 60 S C 1.250 175.863 174.600 0.022 0.000 1.024 60 S CA 1.440 59.640 58.200 0.000 0.000 0.951 60 S CB -0.352 62.956 63.200 0.180 0.000 0.796 60 S HN 0.193 nan 8.310 nan 0.000 0.498 61 D N -0.357 120.106 120.400 0.105 0.000 2.490 61 D HA 0.174 4.814 4.640 0.000 0.000 0.244 61 D C 1.562 177.835 176.300 -0.046 0.000 0.979 61 D CA 0.626 54.691 54.000 0.108 0.000 0.924 61 D CB -0.595 40.378 40.800 0.289 0.000 1.075 61 D HN 0.423 nan 8.370 nan 0.000 0.488 62 Y N 0.948 121.014 120.300 -0.390 0.000 2.130 62 Y HA 0.061 4.611 4.550 0.000 0.000 0.287 62 Y C 0.201 175.823 175.900 -0.464 0.000 1.124 62 Y CA 0.639 58.241 58.100 -0.830 0.000 1.118 62 Y CB -0.308 37.344 38.460 -1.347 0.000 0.994 62 Y HN -0.273 nan 8.280 nan 0.000 0.497 63 F N 3.136 122.896 119.950 -0.317 0.000 2.538 63 F HA 0.190 4.717 4.527 0.000 0.000 0.371 63 F C 0.376 175.968 175.800 -0.346 0.000 1.087 63 F CA -0.152 57.606 58.000 -0.402 0.000 1.250 63 F CB 0.217 38.916 39.000 -0.502 0.000 1.110 63 F HN -0.057 nan 8.300 nan 0.000 0.570 64 K N 4.486 124.808 120.400 -0.130 0.000 2.313 64 K HA 0.386 4.706 4.320 0.000 0.000 0.235 64 K C -1.852 174.641 176.600 -0.178 0.000 1.035 64 K CA -2.006 54.156 56.287 -0.208 0.000 0.868 64 K CB 0.676 32.958 32.500 -0.364 0.000 1.232 64 K HN 0.062 nan 8.250 nan 0.000 0.459 65 P HA -0.140 nan 4.420 nan 0.000 0.216 65 P C -1.524 175.773 177.300 -0.004 0.000 1.157 65 P CA 1.866 65.038 63.100 0.120 0.000 0.880 65 P CB -0.580 31.148 31.700 0.046 0.000 0.791 66 P HA -0.168 nan 4.420 nan 0.000 0.216 66 P C 1.170 178.395 177.300 -0.125 0.000 1.150 66 P CA 1.522 64.516 63.100 -0.177 0.000 0.837 66 P CB -0.489 31.043 31.700 -0.280 0.000 0.786 67 H N -2.585 116.396 119.070 -0.149 0.000 2.357 67 H HA -0.046 4.510 4.556 0.000 0.000 0.301 67 H C 1.520 176.736 175.328 -0.186 0.000 1.082 67 H CA 0.730 56.677 56.048 -0.168 0.000 1.342 67 H CB -0.541 29.028 29.762 -0.322 0.000 1.389 67 H HN 0.086 nan 8.280 nan 0.000 0.511 68 F N 0.795 120.775 119.950 0.051 0.000 2.365 68 F HA -0.086 4.441 4.527 0.000 0.000 0.300 68 F C 2.391 178.193 175.800 0.003 0.000 1.090 68 F CA 0.967 58.931 58.000 -0.060 0.000 1.408 68 F CB -0.088 38.831 39.000 -0.135 0.000 1.060 68 F HN 0.163 nan 8.300 nan 0.000 0.534 69 E N 0.066 120.354 120.200 0.146 0.000 2.076 69 E HA -0.090 4.260 4.350 0.000 0.000 0.190 69 E C 2.213 178.811 176.600 -0.004 0.000 0.979 69 E CA 1.475 57.916 56.400 0.070 0.000 0.807 69 E CB -0.296 29.422 29.700 0.031 0.000 0.761 69 E HN 0.086 nan 8.360 nan 0.000 0.454 70 S N -0.848 114.818 115.700 -0.057 0.000 2.402 70 S HA -0.069 4.401 4.470 0.000 0.000 0.229 70 S C -0.178 174.141 174.600 -0.469 0.000 1.021 70 S CA 0.767 58.806 58.200 -0.269 0.000 0.974 70 S CB -0.175 62.830 63.200 -0.325 0.000 0.800 70 S HN 0.287 nan 8.310 nan 0.000 0.484 71 Y N 0.932 121.222 120.300 -0.016 0.000 2.787 71 Y HA 0.324 4.874 4.550 0.000 0.000 0.352 71 Y C -2.001 173.905 175.900 0.011 0.000 1.027 71 Y CA -2.421 55.663 58.100 -0.026 0.000 1.219 71 Y CB 0.887 39.288 38.460 -0.098 0.000 1.110 71 Y HN 0.087 nan 8.280 nan 0.000 0.614 72 P HA -0.202 nan 4.420 nan 0.000 0.228 72 P C 0.787 178.170 177.300 0.138 0.000 1.151 72 P CA 1.415 64.593 63.100 0.130 0.000 0.770 72 P CB 0.496 32.246 31.700 0.083 0.000 0.786 73 E N -0.354 119.925 120.200 0.132 0.000 2.472 73 E HA -0.022 4.328 4.350 0.000 0.000 0.196 73 E C 1.793 178.448 176.600 0.093 0.000 1.033 73 E CA -0.099 56.365 56.400 0.107 0.000 0.886 73 E CB -0.853 28.905 29.700 0.096 0.000 0.944 73 E HN 0.119 nan 8.360 nan 0.000 0.492 74 L N 1.990 123.268 121.223 0.091 0.000 2.012 74 L HA -0.177 4.163 4.340 0.000 0.000 0.210 74 L C 2.327 179.261 176.870 0.107 0.000 1.073 74 L CA 1.882 56.729 54.840 0.012 0.000 0.748 74 L CB -0.818 41.164 42.059 -0.128 0.000 0.891 74 L HN 0.152 nan 8.230 nan 0.000 0.431 75 H N -0.976 118.234 119.070 0.233 0.000 2.290 75 H HA -0.143 4.414 4.556 0.000 0.000 0.298 75 H C 2.107 177.435 175.328 0.001 0.000 1.087 75 H CA 2.097 58.251 56.048 0.176 0.000 1.291 75 H CB -0.714 29.101 29.762 0.090 0.000 1.369 75 H HN 0.364 nan 8.280 nan 0.000 0.492 76 T N 1.832 116.459 114.554 0.123 0.000 2.746 76 T HA -0.126 4.224 4.350 0.000 0.000 0.267 76 T C 2.235 176.880 174.700 -0.090 0.000 1.039 76 T CA 1.065 63.163 62.100 -0.003 0.000 1.142 76 T CB -0.470 68.404 68.868 0.010 0.000 0.866 76 T HN 0.080 nan 8.240 nan 0.000 0.444 77 L N 1.457 122.644 121.223 -0.060 0.000 1.989 77 L HA -0.058 4.282 4.340 0.000 0.000 0.211 77 L C 2.421 179.182 176.870 -0.182 0.000 1.071 77 L CA 1.658 56.422 54.840 -0.127 0.000 0.749 77 L CB -0.811 41.228 42.059 -0.032 0.000 0.890 77 L HN 0.091 nan 8.230 nan 0.000 0.431 78 V N 0.238 120.099 119.914 -0.089 0.000 2.358 78 V HA -0.278 3.842 4.120 0.000 0.000 0.246 78 V C 2.521 178.486 176.094 -0.214 0.000 1.047 78 V CA 1.975 64.218 62.300 -0.095 0.000 1.035 78 V CB -1.079 30.745 31.823 0.001 0.000 0.658 78 V HN 0.624 nan 8.190 nan 0.000 0.452 79 N N 0.294 118.838 118.700 -0.259 0.000 2.120 79 N HA -0.203 4.537 4.740 0.000 0.000 0.188 79 N C 1.861 177.218 175.510 -0.255 0.000 1.024 79 N CA 1.686 54.568 53.050 -0.280 0.000 0.852 79 N CB 0.054 38.391 38.487 -0.250 0.000 1.003 79 N HN 0.624 nan 8.380 nan 0.000 0.424 80 E N 0.265 120.267 120.200 -0.331 0.000 2.150 80 E HA -0.087 4.263 4.350 0.000 0.000 0.193 80 E C 1.988 178.291 176.600 -0.496 0.000 0.985 80 E CA 0.781 56.908 56.400 -0.454 0.000 0.814 80 E CB -0.057 29.203 29.700 -0.735 0.000 0.752 80 E HN 0.402 nan 8.360 nan 0.000 0.466 81 A N 1.391 123.935 122.820 -0.460 0.000 1.877 81 A HA -0.162 4.158 4.320 0.000 0.000 0.216 81 A C 2.580 180.135 177.584 -0.048 0.000 1.186 81 A CA 1.736 53.679 52.037 -0.157 0.000 0.620 81 A CB -0.901 18.068 19.000 -0.050 0.000 0.822 81 A HN 0.228 nan 8.150 nan 0.000 0.443 82 V N -2.084 117.775 119.914 -0.092 0.000 2.515 82 V HA -0.177 3.943 4.120 0.000 0.000 0.250 82 V C 1.989 178.053 176.094 -0.050 0.000 1.058 82 V CA 2.245 64.509 62.300 -0.060 0.000 1.064 82 V CB -0.899 30.867 31.823 -0.094 0.000 0.675 82 V HN 0.479 nan 8.190 nan 0.000 0.461 83 K N 1.105 121.459 120.400 -0.076 0.000 2.148 83 K HA 0.096 4.416 4.320 0.000 0.000 0.204 83 K C 2.403 179.002 176.600 -0.001 0.000 1.050 83 K CA 1.357 57.615 56.287 -0.048 0.000 0.942 83 K CB -0.455 32.004 32.500 -0.068 0.000 0.724 83 K HN 0.582 nan 8.250 nan 0.000 0.446 84 A N 1.184 124.024 122.820 0.033 0.000 1.969 84 A HA -0.107 4.213 4.320 0.000 0.000 0.218 84 A C 2.036 179.659 177.584 0.065 0.000 1.169 84 A CA 1.146 53.244 52.037 0.101 0.000 0.635 84 A CB -0.468 18.679 19.000 0.245 0.000 0.810 84 A HN 0.153 nan 8.150 nan 0.000 0.445 85 L N -0.725 120.526 121.223 0.047 0.000 2.109 85 L HA -0.113 4.227 4.340 0.000 0.000 0.207 85 L C 2.786 179.667 176.870 0.018 0.000 1.086 85 L CA 1.234 56.095 54.840 0.035 0.000 0.760 85 L CB -0.300 41.778 42.059 0.032 0.000 0.910 85 L HN 0.298 nan 8.230 nan 0.000 0.437 86 S N -0.104 115.601 115.700 0.008 0.000 2.382 86 S HA -0.151 4.319 4.470 0.000 0.000 0.228 86 S C 2.171 176.774 174.600 0.004 0.000 1.027 86 S CA 1.185 59.385 58.200 0.000 0.000 0.991 86 S CB -0.217 62.977 63.200 -0.010 0.000 0.823 86 S HN 0.497 nan 8.310 nan 0.000 0.469 87 A N 1.298 124.126 122.820 0.012 0.000 1.969 87 A HA 0.185 4.505 4.320 0.000 0.000 0.218 87 A C 2.288 179.880 177.584 0.014 0.000 1.169 87 A CA 1.527 53.573 52.037 0.014 0.000 0.635 87 A CB -0.844 18.171 19.000 0.025 0.000 0.810 87 A HN 0.501 nan 8.150 nan 0.000 0.445 88 A N -0.141 122.690 122.820 0.018 0.000 1.930 88 A HA -0.099 4.221 4.320 0.000 0.000 0.217 88 A C 2.069 179.656 177.584 0.005 0.000 1.175 88 A CA 1.629 53.675 52.037 0.014 0.000 0.627 88 A CB -0.360 18.652 19.000 0.021 0.000 0.815 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 K N -0.260 120.142 120.400 0.003 0.000 2.063 89 K HA -0.077 4.243 4.320 0.000 0.000 0.208 89 K C 1.794 178.389 176.600 -0.009 0.000 1.048 89 K CA 1.243 57.527 56.287 -0.005 0.000 0.928 89 K CB -0.260 32.236 32.500 -0.007 0.000 0.713 89 K HN 0.417 nan 8.250 nan 0.000 0.442 90 A N 0.593 123.410 122.820 -0.006 0.000 2.276 90 A HA 0.066 4.386 4.320 0.000 0.000 0.212 90 A C 0.494 178.075 177.584 -0.005 0.000 1.230 90 A CA 0.113 52.146 52.037 -0.007 0.000 0.844 90 A CB 0.098 19.095 19.000 -0.005 0.000 0.860 90 A HN 0.130 nan 8.150 nan 0.000 0.486 91 S N -1.862 113.836 115.700 -0.004 0.000 2.595 91 S HA 0.466 4.936 4.470 0.000 0.000 0.281 91 S C 0.746 175.345 174.600 -0.002 0.000 1.117 91 S CA 0.318 58.517 58.200 -0.002 0.000 0.873 91 S CB 1.469 64.671 63.200 0.004 0.000 1.108 91 S HN 0.526 nan 8.310 nan 0.000 0.477 92 T N -0.788 113.766 114.554 0.000 0.000 3.054 92 T HA 0.236 4.586 4.350 0.000 0.000 0.255 92 T C 0.078 174.784 174.700 0.011 0.000 1.035 92 T CA -0.108 61.994 62.100 0.004 0.000 0.941 92 T CB -0.179 68.693 68.868 0.007 0.000 1.026 92 T HN 0.475 nan 8.240 nan 0.000 0.533 93 D N 2.916 123.321 120.400 0.009 0.000 2.339 93 D HA 0.237 4.877 4.640 0.000 0.000 0.256 93 D C -1.715 174.591 176.300 0.010 0.000 1.214 93 D CA -2.498 51.508 54.000 0.010 0.000 0.877 93 D CB 1.748 42.553 40.800 0.007 0.000 1.111 93 D HN 0.005 nan 8.370 nan 0.000 0.478 94 P HA -0.124 nan 4.420 nan 0.000 0.220 94 P C 0.851 178.154 177.300 0.005 0.000 1.144 94 P CA 1.136 64.243 63.100 0.011 0.000 0.800 94 P CB 0.209 31.916 31.700 0.013 0.000 0.772 95 A N -0.391 122.431 122.820 0.002 0.000 1.972 95 A HA -0.186 4.134 4.320 0.000 0.000 0.219 95 A C 2.227 179.809 177.584 -0.003 0.000 1.169 95 A CA 2.321 54.356 52.037 -0.004 0.000 0.635 95 A CB -1.841 17.157 19.000 -0.004 0.000 0.810 95 A HN 0.342 nan 8.150 nan 0.000 0.446 96 T N -2.851 111.706 114.554 0.005 0.000 2.857 96 T HA 0.042 4.392 4.350 0.000 0.000 0.266 96 T C 1.920 176.630 174.700 0.016 0.000 1.048 96 T CA 1.480 63.588 62.100 0.012 0.000 1.139 96 T CB -0.869 68.008 68.868 0.015 0.000 0.874 96 T HN 0.373 nan 8.240 nan 0.000 0.455 97 G N 0.918 109.726 108.800 0.013 0.000 2.422 97 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 97 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 97 G C 1.633 176.538 174.900 0.009 0.000 1.146 97 G CA 0.943 46.053 45.100 0.016 0.000 0.769 97 G HN 0.546 nan 8.290 nan 0.000 0.547 98 Q N 0.592 120.390 119.800 -0.003 0.000 2.084 98 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 98 Q C 2.381 178.354 176.000 -0.045 0.000 0.978 98 Q CA 1.951 57.743 55.803 -0.019 0.000 0.844 98 Q CB -0.319 28.404 28.738 -0.024 0.000 0.898 98 Q HN 0.520 nan 8.270 nan 0.000 0.426 99 K N -0.868 119.502 120.400 -0.050 0.000 2.063 99 K HA -0.148 4.173 4.320 0.000 0.000 0.208 99 K C 1.875 178.434 176.600 -0.069 0.000 1.048 99 K CA 1.259 57.480 56.287 -0.111 0.000 0.928 99 K CB -0.319 32.147 32.500 -0.057 0.000 0.713 99 K HN 0.281 nan 8.250 nan 0.000 0.442 100 A N 1.120 123.966 122.820 0.044 0.000 1.877 100 A HA -0.135 4.185 4.320 0.000 0.000 0.216 100 A C 2.097 179.733 177.584 0.087 0.000 1.186 100 A CA 1.319 53.427 52.037 0.118 0.000 0.620 100 A CB -0.626 18.426 19.000 0.087 0.000 0.822 100 A HN 0.314 nan 8.150 nan 0.000 0.443 101 L N -0.383 120.859 121.223 0.033 0.000 2.083 101 L HA -0.203 4.138 4.340 0.000 0.000 0.209 101 L C 2.020 178.896 176.870 0.010 0.000 1.083 101 L CA 1.429 56.284 54.840 0.024 0.000 0.752 101 L CB -0.602 41.462 42.059 0.009 0.000 0.899 101 L HN 0.336 nan 8.230 nan 0.000 0.433 102 D N -0.958 119.412 120.400 -0.050 0.000 2.144 102 D HA -0.191 4.449 4.640 0.000 0.000 0.200 102 D C 2.079 178.350 176.300 -0.048 0.000 0.978 102 D CA 1.346 55.291 54.000 -0.092 0.000 0.833 102 D CB -0.166 40.517 40.800 -0.195 0.000 0.961 102 D HN 0.277 nan 8.370 nan 0.000 0.470 103 Y N 0.991 121.301 120.300 0.016 0.000 2.200 103 Y HA -0.011 4.539 4.550 0.000 0.000 0.290 103 Y C 2.441 178.353 175.900 0.021 0.000 1.137 103 Y CA 0.129 58.239 58.100 0.017 0.000 1.163 103 Y CB -0.566 37.902 38.460 0.012 0.000 0.988 103 Y HN -0.041 nan 8.280 nan 0.000 0.518 104 I N -0.631 120.047 120.570 0.180 0.000 2.286 104 I HA -0.329 3.841 4.170 0.000 0.000 0.248 104 I C 2.508 178.677 176.117 0.087 0.000 1.115 104 I CA 1.223 62.589 61.300 0.109 0.000 1.392 104 I CB -0.555 37.489 38.000 0.075 0.000 1.065 104 I HN 0.154 nan 8.210 nan 0.000 0.418 105 A N 0.088 122.954 122.820 0.077 0.000 1.972 105 A HA -0.235 4.085 4.320 0.000 0.000 0.219 105 A C 2.251 179.887 177.584 0.088 0.000 1.169 105 A CA 1.414 53.495 52.037 0.073 0.000 0.635 105 A CB -0.487 18.542 19.000 0.048 0.000 0.810 105 A HN 0.478 nan 8.150 nan 0.000 0.446 106 Q N -0.645 119.213 119.800 0.096 0.000 2.119 106 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 106 Q C 1.977 178.024 176.000 0.078 0.000 0.972 106 Q CA 1.396 57.255 55.803 0.094 0.000 0.847 106 Q CB -0.269 28.544 28.738 0.126 0.000 0.903 106 Q HN 0.743 nan 8.270 nan 0.000 0.433 107 I N 0.697 121.321 120.570 0.090 0.000 2.315 107 I HA -0.245 3.925 4.170 0.000 0.000 0.248 107 I C 1.942 178.129 176.117 0.117 0.000 1.117 107 I CA 1.190 62.543 61.300 0.089 0.000 1.404 107 I CB -0.168 37.900 38.000 0.113 0.000 1.071 107 I HN 0.190 nan 8.210 nan 0.000 0.419 108 D N 1.059 121.522 120.400 0.104 0.000 2.117 108 D HA -0.260 4.380 4.640 0.000 0.000 0.197 108 D C 2.204 178.663 176.300 0.265 0.000 0.987 108 D CA 1.422 55.509 54.000 0.145 0.000 0.829 108 D CB 0.040 40.942 40.800 0.170 0.000 0.961 108 D HN 0.098 nan 8.370 nan 0.000 0.460 109 K N -0.108 120.411 120.400 0.198 0.000 2.057 109 K HA -0.118 4.202 4.320 0.000 0.000 0.207 109 K C 2.173 178.849 176.600 0.127 0.000 1.049 109 K CA 1.189 57.590 56.287 0.190 0.000 0.931 109 K CB -0.157 32.415 32.500 0.119 0.000 0.714 109 K HN 0.229 nan 8.250 nan 0.000 0.440 110 I N 0.411 120.986 120.570 0.008 0.000 2.252 110 I HA -0.236 3.935 4.170 0.000 0.000 0.245 110 I C 2.167 178.226 176.117 -0.096 0.000 1.102 110 I CA 0.879 62.047 61.300 -0.219 0.000 1.385 110 I CB -0.287 37.413 38.000 -0.500 0.000 1.064 110 I HN 0.183 nan 8.210 nan 0.000 0.414 111 F N 1.105 120.995 119.950 -0.100 0.000 2.065 111 F HA -0.280 4.247 4.527 0.000 0.000 0.298 111 F C 2.070 177.654 175.800 -0.360 0.000 1.112 111 F CA 1.798 59.634 58.000 -0.275 0.000 1.212 111 F CB -0.621 38.030 39.000 -0.583 0.000 0.975 111 F HN 0.001 nan 8.300 nan 0.000 0.476 112 W N 0.821 122.120 121.300 -0.002 0.000 2.425 112 W HA -0.072 4.588 4.660 0.000 0.000 0.277 112 W C 2.398 178.854 176.519 -0.104 0.000 1.231 112 W CA 1.070 58.360 57.345 -0.091 0.000 1.248 112 W CB -0.392 29.105 29.460 0.061 0.000 1.117 112 W HN 0.097 nan 8.180 nan 0.000 0.568 113 E N -0.408 119.865 120.200 0.121 0.000 2.072 113 E HA -0.192 4.158 4.350 0.000 0.000 0.191 113 E C 2.242 178.882 176.600 0.066 0.000 0.985 113 E CA 1.941 58.411 56.400 0.116 0.000 0.801 113 E CB -0.329 29.464 29.700 0.156 0.000 0.750 113 E HN 0.269 nan 8.360 nan 0.000 0.452 114 T N -0.689 113.838 114.554 -0.044 0.000 2.995 114 T HA -0.018 4.332 4.350 0.000 0.000 0.269 114 T C 1.669 176.317 174.700 -0.087 0.000 1.091 114 T CA 0.516 62.580 62.100 -0.059 0.000 1.128 114 T CB 0.115 68.809 68.868 -0.291 0.000 0.891 114 T HN -0.100 nan 8.240 nan 0.000 0.492 115 K N 1.851 122.137 120.400 -0.190 0.000 2.098 115 K HA 0.058 4.378 4.320 0.000 0.000 0.203 115 K C 2.451 179.071 176.600 0.034 0.000 1.051 115 K CA 1.309 57.516 56.287 -0.133 0.000 0.957 115 K CB -0.274 32.079 32.500 -0.245 0.000 0.738 115 K HN 0.683 nan 8.250 nan 0.000 0.447 116 K N 0.889 121.339 120.400 0.083 0.000 2.152 116 K HA -0.020 4.300 4.320 0.000 0.000 0.206 116 K C 1.209 177.847 176.600 0.064 0.000 1.048 116 K CA 1.003 57.344 56.287 0.090 0.000 0.933 116 K CB -0.230 32.329 32.500 0.097 0.000 0.721 116 K HN -0.027 nan 8.250 nan 0.000 0.447 117 A N 0.000 122.856 122.820 0.060 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.042 19.000 0.069 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486