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 1q0d_1_H 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 0.000 175.293 175.328 -0.059 0.000 0.993 1 H CA 0.000 55.835 56.048 -0.355 0.000 1.023 1 H CB 0.000 29.622 29.762 -0.234 0.000 1.292 2 C N -0.662 118.730 119.300 0.153 0.000 2.906 2 C HA 0.443 4.902 4.460 -0.000 0.000 0.274 2 C C 0.844 175.870 174.990 0.060 0.000 1.257 2 C CA 0.364 59.399 59.018 0.028 0.000 1.695 2 C CB -0.186 27.582 27.740 0.047 0.000 1.958 2 C HN 0.512 nan 8.230 nan 0.000 0.619 3 D N -0.641 119.813 120.400 0.091 0.000 3.090 3 D HA -0.166 4.473 4.640 -0.000 0.000 0.215 3 D C 0.641 176.983 176.300 0.069 0.000 1.140 3 D CA 0.941 54.997 54.000 0.095 0.000 0.937 3 D CB -1.299 39.553 40.800 0.087 0.000 1.108 3 D HN 0.532 nan 8.370 nan 0.000 0.420 4 L N 0.696 121.952 121.223 0.056 0.000 2.027 4 L HA 0.152 4.492 4.340 -0.000 0.000 0.206 4 L C -1.019 175.877 176.870 0.043 0.000 1.074 4 L CA 1.490 56.355 54.840 0.042 0.000 0.745 4 L CB -1.233 40.845 42.059 0.031 0.000 0.898 4 L HN 0.153 nan 8.230 nan 0.000 0.433 5 P HA 0.148 nan 4.420 nan 0.000 0.279 5 P C 0.277 177.592 177.300 0.024 0.000 1.252 5 P CA -0.074 63.061 63.100 0.059 0.000 0.811 5 P CB 1.346 33.106 31.700 0.100 0.000 1.035 6 C N -2.275 117.013 119.300 -0.020 0.000 3.065 6 C HA 0.550 5.010 4.460 -0.000 0.000 0.285 6 C C 1.570 176.514 174.990 -0.077 0.000 1.257 6 C CA 0.406 59.394 59.018 -0.051 0.000 1.691 6 C CB -1.023 26.676 27.740 -0.069 0.000 2.089 6 C HN 0.805 nan 8.230 nan 0.000 0.630 7 G N 0.994 109.749 108.800 -0.076 0.000 2.162 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.260 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.260 7 G C -0.120 174.736 174.900 -0.073 0.000 0.976 7 G CA 0.404 45.513 45.100 0.016 0.000 0.655 7 G HN 0.930 nan 8.290 nan 0.000 0.533 8 V N 0.676 120.371 119.914 -0.366 0.000 2.347 8 V HA 0.749 4.869 4.120 -0.000 0.000 0.280 8 V C -0.328 175.334 176.094 -0.720 0.000 1.021 8 V CA -0.677 61.376 62.300 -0.413 0.000 0.847 8 V CB 0.876 32.435 31.823 -0.439 0.000 0.990 8 V HN 0.274 nan 8.190 nan 0.000 0.444 9 Y N 2.065 122.237 120.300 -0.214 0.000 2.562 9 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 9 Y C -0.397 175.259 175.900 -0.406 0.000 1.045 9 Y CA -1.056 56.866 58.100 -0.298 0.000 1.028 9 Y CB 2.391 40.659 38.460 -0.320 0.000 1.297 9 Y HN 0.549 nan 8.280 nan 0.000 0.463 10 D N 1.611 121.760 120.400 -0.418 0.000 2.614 10 D HA 0.223 4.863 4.640 -0.000 0.000 0.203 10 D C -2.592 173.367 176.300 -0.568 0.000 1.312 10 D CA -1.549 52.108 54.000 -0.571 0.000 0.889 10 D CB 2.542 43.242 40.800 -0.167 0.000 1.615 10 D HN 0.124 nan 8.370 nan 0.000 0.567 11 P HA -0.049 nan 4.420 nan 0.000 0.226 11 P C 1.086 178.256 177.300 -0.216 0.000 1.146 11 P CA 0.985 63.808 63.100 -0.462 0.000 0.773 11 P CB 0.298 31.724 31.700 -0.456 0.000 0.772 12 A N -0.256 122.467 122.820 -0.161 0.000 1.978 12 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 12 A C 2.188 179.704 177.584 -0.113 0.000 1.170 12 A CA 1.513 53.507 52.037 -0.072 0.000 0.636 12 A CB -1.004 17.985 19.000 -0.019 0.000 0.810 12 A HN 0.246 nan 8.150 nan 0.000 0.448 13 Q N -0.761 118.910 119.800 -0.214 0.000 2.084 13 Q HA -0.110 4.229 4.340 -0.000 0.000 0.202 13 Q C 2.456 178.293 176.000 -0.271 0.000 0.978 13 Q CA 1.415 56.997 55.803 -0.369 0.000 0.844 13 Q CB -0.363 27.936 28.738 -0.732 0.000 0.898 13 Q HN 0.698 nan 8.270 nan 0.000 0.426 14 A N 1.245 123.979 122.820 -0.144 0.000 1.898 14 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 14 A C 2.046 179.660 177.584 0.050 0.000 1.181 14 A CA 1.336 53.415 52.037 0.069 0.000 0.620 14 A CB -0.457 18.585 19.000 0.070 0.000 0.819 14 A HN 0.221 nan 8.150 nan 0.000 0.442 15 R N -0.093 120.409 120.500 0.004 0.000 2.073 15 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 15 R C 1.896 178.211 176.300 0.026 0.000 1.134 15 R CA 1.849 57.961 56.100 0.020 0.000 0.952 15 R CB -0.438 29.870 30.300 0.013 0.000 0.850 15 R HN 0.539 nan 8.270 nan 0.000 0.433 16 I N 0.987 121.565 120.570 0.013 0.000 2.208 16 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 16 I C 2.127 178.268 176.117 0.041 0.000 1.097 16 I CA 1.161 62.474 61.300 0.021 0.000 1.363 16 I CB -0.306 37.699 38.000 0.008 0.000 1.051 16 I HN 0.225 nan 8.210 nan 0.000 0.413 17 E N 1.002 121.241 120.200 0.065 0.000 2.106 17 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 17 E C 2.361 178.999 176.600 0.063 0.000 0.984 17 E CA 1.374 57.823 56.400 0.082 0.000 0.806 17 E CB -0.300 29.484 29.700 0.140 0.000 0.750 17 E HN 0.491 nan 8.360 nan 0.000 0.458 18 A N 1.295 124.153 122.820 0.062 0.000 1.969 18 A HA -0.188 4.131 4.320 -0.000 0.000 0.218 18 A C 2.029 179.638 177.584 0.040 0.000 1.169 18 A CA 1.387 53.455 52.037 0.052 0.000 0.635 18 A CB -0.388 18.646 19.000 0.056 0.000 0.810 18 A HN 0.194 nan 8.150 nan 0.000 0.445 19 E N -0.279 119.944 120.200 0.037 0.000 2.106 19 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 19 E C 2.247 178.865 176.600 0.031 0.000 0.984 19 E CA 1.205 57.624 56.400 0.031 0.000 0.806 19 E CB -0.091 29.625 29.700 0.027 0.000 0.750 19 E HN 0.574 nan 8.360 nan 0.000 0.458 20 S N 0.200 115.920 115.700 0.034 0.000 2.368 20 S HA -0.122 4.347 4.470 -0.000 0.000 0.224 20 S C 2.146 176.763 174.600 0.028 0.000 1.029 20 S CA 0.702 58.922 58.200 0.032 0.000 0.988 20 S CB -0.079 63.141 63.200 0.033 0.000 0.838 20 S HN 0.064 nan 8.310 nan 0.000 0.462 21 V N 1.978 121.908 119.914 0.028 0.000 2.287 21 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 21 V C 2.414 178.521 176.094 0.022 0.000 1.053 21 V CA 1.905 64.218 62.300 0.021 0.000 1.027 21 V CB -0.493 31.345 31.823 0.025 0.000 0.646 21 V HN 0.444 nan 8.190 nan 0.000 0.447 22 K N -0.029 120.387 120.400 0.026 0.000 2.057 22 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 22 K C 2.204 178.822 176.600 0.030 0.000 1.050 22 K CA 1.358 57.660 56.287 0.025 0.000 0.935 22 K CB -0.294 32.220 32.500 0.024 0.000 0.715 22 K HN 0.420 nan 8.250 nan 0.000 0.439 23 A N 1.321 124.160 122.820 0.033 0.000 1.933 23 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 23 A C 2.031 179.648 177.584 0.054 0.000 1.175 23 A CA 1.362 53.423 52.037 0.041 0.000 0.628 23 A CB -0.517 18.507 19.000 0.040 0.000 0.814 23 A HN 0.341 nan 8.150 nan 0.000 0.444 24 I N -0.707 119.889 120.570 0.044 0.000 2.315 24 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 24 I C 2.723 178.867 176.117 0.045 0.000 1.117 24 I CA 1.322 62.647 61.300 0.042 0.000 1.404 24 I CB -0.436 37.564 38.000 0.000 0.000 1.071 24 I HN 0.436 nan 8.210 nan 0.000 0.419 25 Q N 0.606 120.425 119.800 0.033 0.000 2.124 25 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 25 Q C 2.048 178.080 176.000 0.053 0.000 0.977 25 Q CA 1.456 57.278 55.803 0.033 0.000 0.850 25 Q CB -0.106 28.646 28.738 0.023 0.000 0.901 25 Q HN 0.557 nan 8.270 nan 0.000 0.429 26 E N 0.915 121.148 120.200 0.055 0.000 2.072 26 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 26 E C 1.870 178.521 176.600 0.085 0.000 0.985 26 E CA 0.887 57.321 56.400 0.057 0.000 0.801 26 E CB 0.027 29.754 29.700 0.045 0.000 0.750 26 E HN 0.235 nan 8.360 nan 0.000 0.452 27 K N 0.282 120.757 120.400 0.125 0.000 2.147 27 K HA -0.069 4.250 4.320 -0.000 0.000 0.205 27 K C 2.095 178.886 176.600 0.318 0.000 1.049 27 K CA 1.077 57.486 56.287 0.204 0.000 0.936 27 K CB -0.053 32.635 32.500 0.314 0.000 0.722 27 K HN 0.141 nan 8.250 nan 0.000 0.446 28 M N 0.091 119.847 119.600 0.260 0.000 2.229 28 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 28 M C 2.273 178.671 176.300 0.163 0.000 1.063 28 M CA 1.295 56.740 55.300 0.243 0.000 1.114 28 M CB -0.190 32.462 32.600 0.086 0.000 1.387 28 M HN 0.164 nan 8.290 nan 0.000 0.420 29 A N 0.013 122.896 122.820 0.106 0.000 2.066 29 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 29 A C 2.186 179.803 177.584 0.055 0.000 1.157 29 A CA 1.500 53.577 52.037 0.066 0.000 0.670 29 A CB -0.512 18.515 19.000 0.046 0.000 0.804 29 A HN 0.475 nan 8.150 nan 0.000 0.453 30 A N -1.126 121.729 122.820 0.058 0.000 2.195 30 A HA 0.217 4.537 4.320 -0.000 0.000 0.210 30 A C 0.679 178.251 177.584 -0.019 0.000 1.165 30 A CA 0.397 52.441 52.037 0.013 0.000 0.806 30 A CB -0.029 18.968 19.000 -0.005 0.000 0.847 30 A HN 0.377 nan 8.150 nan 0.000 0.482 31 N N 0.598 119.305 118.700 0.013 0.000 2.549 31 N HA 0.197 4.937 4.740 -0.000 0.000 0.281 31 N C -1.111 174.468 175.510 0.115 0.000 1.084 31 N CA -0.234 52.794 53.050 -0.036 0.000 0.862 31 N CB 1.485 39.755 38.487 -0.363 0.000 1.333 31 N HN 0.178 nan 8.380 nan 0.000 0.523 32 D N 0.985 121.429 120.400 0.074 0.000 2.328 32 D HA 0.015 4.654 4.640 -0.000 0.000 0.226 32 D C -0.019 176.342 176.300 0.100 0.000 1.066 32 D CA -0.206 53.848 54.000 0.090 0.000 0.861 32 D CB -0.262 40.569 40.800 0.051 0.000 0.912 32 D HN 0.553 nan 8.370 nan 0.000 0.521 33 D N -0.028 120.446 120.400 0.124 0.000 2.493 33 D HA -0.064 4.576 4.640 -0.000 0.000 0.240 33 D C 1.325 177.716 176.300 0.153 0.000 1.142 33 D CA -0.391 53.690 54.000 0.136 0.000 0.872 33 D CB 0.678 41.566 40.800 0.146 0.000 1.173 33 D HN -0.043 nan 8.370 nan 0.000 0.467 34 L N 4.725 126.001 121.223 0.088 0.000 1.990 34 L HA -0.218 4.121 4.340 -0.000 0.000 0.213 34 L C 1.573 178.395 176.870 -0.081 0.000 1.072 34 L CA 2.087 56.913 54.840 -0.024 0.000 0.755 34 L CB -0.932 41.061 42.059 -0.109 0.000 0.889 34 L HN 0.686 nan 8.230 nan 0.000 0.432 35 H N -2.184 116.929 119.070 0.072 0.000 2.387 35 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 35 H C 1.757 177.135 175.328 0.083 0.000 1.090 35 H CA 2.107 58.193 56.048 0.063 0.000 1.332 35 H CB -0.349 29.451 29.762 0.064 0.000 1.386 35 H HN 0.444 nan 8.280 nan 0.000 0.516 36 F N 1.419 121.426 119.950 0.096 0.000 2.186 36 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 36 F C 2.094 177.908 175.800 0.024 0.000 1.090 36 F CA 1.083 59.116 58.000 0.054 0.000 1.307 36 F CB -0.026 38.999 39.000 0.042 0.000 1.019 36 F HN 0.041 nan 8.300 nan 0.000 0.489 37 Q N 0.542 120.324 119.800 -0.029 0.000 2.124 37 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 37 Q C 2.499 178.400 176.000 -0.164 0.000 0.977 37 Q CA 1.881 57.612 55.803 -0.119 0.000 0.850 37 Q CB -0.476 28.254 28.738 -0.013 0.000 0.901 37 Q HN 0.521 nan 8.270 nan 0.000 0.429 38 I N 0.235 120.731 120.570 -0.125 0.000 2.163 38 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 38 I C 2.512 178.554 176.117 -0.125 0.000 1.081 38 I CA 1.116 62.349 61.300 -0.111 0.000 1.353 38 I CB -0.260 37.681 38.000 -0.098 0.000 1.054 38 I HN 0.139 nan 8.210 nan 0.000 0.407 39 R N 0.830 121.247 120.500 -0.138 0.000 2.081 39 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 39 R C 2.458 178.623 176.300 -0.226 0.000 1.131 39 R CA 1.533 57.547 56.100 -0.144 0.000 0.960 39 R CB -0.543 29.695 30.300 -0.103 0.000 0.856 39 R HN 0.381 nan 8.270 nan 0.000 0.436 40 A N 0.553 123.126 122.820 -0.412 0.000 1.902 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 40 A C 2.205 179.665 177.584 -0.207 0.000 1.181 40 A CA 1.965 53.761 52.037 -0.401 0.000 0.623 40 A CB -0.824 17.796 19.000 -0.633 0.000 0.818 40 A HN 0.280 nan 8.150 nan 0.000 0.443 41 T N -0.306 114.144 114.554 -0.174 0.000 2.708 41 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 41 T C 1.895 176.546 174.700 -0.081 0.000 1.037 41 T CA 1.589 63.626 62.100 -0.104 0.000 1.146 41 T CB -0.472 68.344 68.868 -0.086 0.000 0.865 41 T HN 0.154 nan 8.240 nan 0.000 0.435 42 V N 1.377 121.240 119.914 -0.084 0.000 2.287 42 V HA -0.142 3.977 4.120 -0.000 0.000 0.248 42 V C 2.385 178.447 176.094 -0.053 0.000 1.053 42 V CA 1.569 63.833 62.300 -0.060 0.000 1.027 42 V CB -0.570 31.221 31.823 -0.054 0.000 0.646 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.249 120.282 120.570 -0.065 0.000 2.353 43 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 43 I C 2.535 178.628 176.117 -0.038 0.000 1.119 43 I CA 1.579 62.851 61.300 -0.048 0.000 1.417 43 I CB -0.378 37.591 38.000 -0.052 0.000 1.078 43 I HN 0.287 nan 8.210 nan 0.000 0.421 44 K N 1.220 121.591 120.400 -0.049 0.000 2.097 44 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 44 K C 2.028 178.614 176.600 -0.023 0.000 1.049 44 K CA 1.619 57.886 56.287 -0.032 0.000 0.933 44 K CB 0.043 32.519 32.500 -0.039 0.000 0.717 44 K HN 0.066 nan 8.250 nan 0.000 0.442 45 E N 0.880 121.062 120.200 -0.030 0.000 2.051 45 E HA -0.202 4.147 4.350 -0.000 0.000 0.192 45 E C 1.969 178.556 176.600 -0.021 0.000 0.991 45 E CA 1.757 58.142 56.400 -0.025 0.000 0.799 45 E CB 0.044 29.726 29.700 -0.030 0.000 0.748 45 E HN 0.403 nan 8.360 nan 0.000 0.449 46 Q N -0.594 119.192 119.800 -0.023 0.000 2.079 46 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 46 Q C 2.145 178.138 176.000 -0.012 0.000 0.974 46 Q CA 1.177 56.967 55.803 -0.022 0.000 0.840 46 Q CB -0.052 28.673 28.738 -0.022 0.000 0.898 46 Q HN 0.080 nan 8.270 nan 0.000 0.430 47 R N 0.527 121.026 120.500 -0.002 0.000 2.092 47 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 47 R C 2.078 178.391 176.300 0.021 0.000 1.119 47 R CA 1.265 57.374 56.100 0.016 0.000 0.970 47 R CB -1.151 29.162 30.300 0.021 0.000 0.864 47 R HN 0.278 nan 8.270 nan 0.000 0.440 48 A N 1.241 124.068 122.820 0.012 0.000 1.933 48 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 48 A C 2.181 179.771 177.584 0.010 0.000 1.175 48 A CA 1.678 53.725 52.037 0.015 0.000 0.628 48 A CB -0.332 18.672 19.000 0.007 0.000 0.814 48 A HN 0.298 nan 8.150 nan 0.000 0.444 49 E N 0.318 120.516 120.200 -0.004 0.000 2.077 49 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 49 E C 1.808 178.397 176.600 -0.018 0.000 0.989 49 E CA 1.319 57.711 56.400 -0.013 0.000 0.800 49 E CB -0.440 29.242 29.700 -0.029 0.000 0.746 49 E HN 0.586 nan 8.360 nan 0.000 0.452 50 L N -0.130 121.074 121.223 -0.032 0.000 2.046 50 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 50 L C 2.521 179.343 176.870 -0.079 0.000 1.077 50 L CA 1.141 55.927 54.840 -0.089 0.000 0.747 50 L CB -0.595 41.442 42.059 -0.036 0.000 0.896 50 L HN 0.241 nan 8.230 nan 0.000 0.432 51 A N 0.083 122.934 122.820 0.051 0.000 1.902 51 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 51 A C 2.320 179.950 177.584 0.076 0.000 1.181 51 A CA 1.692 53.799 52.037 0.117 0.000 0.623 51 A CB -0.336 18.719 19.000 0.092 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.498 118.926 120.400 0.039 0.000 2.057 52 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 52 K C 2.097 178.721 176.600 0.040 0.000 1.049 52 K CA 1.615 57.919 56.287 0.030 0.000 0.931 52 K CB -0.330 32.178 32.500 0.014 0.000 0.714 52 K HN 0.730 nan 8.250 nan 0.000 0.440 53 H N 0.708 119.728 119.070 -0.083 0.000 2.321 53 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 53 H C 1.960 177.260 175.328 -0.047 0.000 1.087 53 H CA 1.793 57.779 56.048 -0.104 0.000 1.319 53 H CB -0.011 29.620 29.762 -0.218 0.000 1.379 53 H HN 0.250 nan 8.280 nan 0.000 0.501 54 H N -0.024 119.008 119.070 -0.064 0.000 2.387 54 H HA -0.090 4.465 4.556 -0.000 0.000 0.299 54 H C 2.580 177.872 175.328 -0.060 0.000 1.090 54 H CA 1.485 57.471 56.048 -0.102 0.000 1.332 54 H CB -0.298 29.455 29.762 -0.015 0.000 1.386 54 H HN 0.370 nan 8.280 nan 0.000 0.516 55 L N 0.354 121.640 121.223 0.105 0.000 2.093 55 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 55 L C 2.130 179.089 176.870 0.148 0.000 1.085 55 L CA 0.971 55.875 54.840 0.106 0.000 0.755 55 L CB -0.256 41.848 42.059 0.074 0.000 0.904 55 L HN 0.100 nan 8.230 nan 0.000 0.435 56 D N -0.168 120.287 120.400 0.092 0.000 2.149 56 D HA -0.155 4.484 4.640 -0.000 0.000 0.198 56 D C 2.307 178.754 176.300 0.246 0.000 0.990 56 D CA 1.068 55.175 54.000 0.178 0.000 0.839 56 D CB -0.147 40.718 40.800 0.107 0.000 0.948 56 D HN 0.086 nan 8.370 nan 0.000 0.460 57 V N 0.898 120.849 119.914 0.062 0.000 2.427 57 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 57 V C 2.605 178.808 176.094 0.181 0.000 1.051 57 V CA 0.994 63.348 62.300 0.091 0.000 1.048 57 V CB -0.364 31.453 31.823 -0.009 0.000 0.666 57 V HN 0.207 nan 8.190 nan 0.000 0.456 58 L N -1.556 119.762 121.223 0.157 0.000 2.046 58 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 58 L C 2.321 179.355 176.870 0.273 0.000 1.077 58 L CA 2.224 57.097 54.840 0.055 0.000 0.747 58 L CB -0.536 41.531 42.059 0.014 0.000 0.896 58 L HN 0.546 nan 8.230 nan 0.000 0.432 59 W N 0.939 122.414 121.300 0.292 0.000 2.381 59 W HA -0.223 4.437 4.660 -0.000 0.000 0.301 59 W C 2.877 179.626 176.519 0.384 0.000 1.205 59 W CA 1.824 59.437 57.345 0.446 0.000 1.285 59 W CB -0.143 29.506 29.460 0.315 0.000 1.133 59 W HN 0.220 nan 8.180 nan 0.000 0.521 60 S N -1.134 114.707 115.700 0.235 0.000 2.421 60 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 60 S C 1.251 175.855 174.600 0.006 0.000 1.035 60 S CA 1.352 59.531 58.200 -0.035 0.000 0.953 60 S CB -0.342 62.941 63.200 0.139 0.000 0.810 60 S HN 0.165 nan 8.310 nan 0.000 0.497 61 D N -0.266 120.182 120.400 0.081 0.000 2.490 61 D HA 0.174 4.814 4.640 -0.000 0.000 0.244 61 D C 1.565 177.827 176.300 -0.064 0.000 0.979 61 D CA 0.664 54.719 54.000 0.091 0.000 0.924 61 D CB -0.530 40.433 40.800 0.272 0.000 1.075 61 D HN 0.428 nan 8.370 nan 0.000 0.488 62 Y N 0.781 120.795 120.300 -0.477 0.000 2.153 62 Y HA 0.088 4.638 4.550 -0.000 0.000 0.289 62 Y C 0.177 175.776 175.900 -0.502 0.000 1.119 62 Y CA 0.571 58.135 58.100 -0.893 0.000 1.116 62 Y CB -0.272 37.298 38.460 -1.484 0.000 1.004 62 Y HN -0.272 nan 8.280 nan 0.000 0.501 63 F N 2.878 122.620 119.950 -0.346 0.000 2.538 63 F HA 0.263 4.790 4.527 -0.000 0.000 0.371 63 F C 0.284 175.861 175.800 -0.371 0.000 1.087 63 F CA 0.012 57.743 58.000 -0.448 0.000 1.250 63 F CB 0.349 39.057 39.000 -0.487 0.000 1.110 63 F HN -0.032 nan 8.300 nan 0.000 0.570 64 K N 4.000 124.332 120.400 -0.113 0.000 2.349 64 K HA 0.372 4.692 4.320 -0.000 0.000 0.243 64 K C -2.003 174.466 176.600 -0.218 0.000 1.058 64 K CA -1.738 54.446 56.287 -0.170 0.000 0.871 64 K CB 1.278 33.638 32.500 -0.235 0.000 1.337 64 K HN 0.066 nan 8.250 nan 0.000 0.469 65 P HA -0.185 nan 4.420 nan 0.000 0.217 65 P C -1.780 175.483 177.300 -0.062 0.000 1.158 65 P CA 1.885 65.041 63.100 0.094 0.000 0.887 65 P CB -0.671 31.054 31.700 0.041 0.000 0.792 66 P HA -0.180 nan 4.420 nan 0.000 0.216 66 P C 1.136 178.301 177.300 -0.224 0.000 1.150 66 P CA 1.608 64.547 63.100 -0.268 0.000 0.837 66 P CB -0.502 30.959 31.700 -0.398 0.000 0.786 67 H N -2.683 116.288 119.070 -0.164 0.000 2.363 67 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 67 H C 1.580 176.812 175.328 -0.160 0.000 1.074 67 H CA 0.780 56.733 56.048 -0.159 0.000 1.354 67 H CB -0.651 28.929 29.762 -0.305 0.000 1.397 67 H HN 0.071 nan 8.280 nan 0.000 0.516 68 F N 1.386 121.365 119.950 0.049 0.000 2.293 68 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 68 F C 2.134 177.935 175.800 0.002 0.000 1.086 68 F CA 0.967 58.933 58.000 -0.057 0.000 1.375 68 F CB -0.295 38.631 39.000 -0.123 0.000 1.045 68 F HN 0.231 nan 8.300 nan 0.000 0.516 69 E N -0.466 119.819 120.200 0.141 0.000 2.072 69 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 69 E C 2.259 178.856 176.600 -0.005 0.000 0.982 69 E CA 1.339 57.777 56.400 0.064 0.000 0.803 69 E CB -0.244 29.469 29.700 0.022 0.000 0.755 69 E HN 0.226 nan 8.360 nan 0.000 0.453 70 S N -0.026 115.643 115.700 -0.052 0.000 2.428 70 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 70 S C 0.092 174.414 174.600 -0.464 0.000 1.014 70 S CA 0.790 58.834 58.200 -0.259 0.000 0.957 70 S CB 0.024 63.038 63.200 -0.310 0.000 0.784 70 S HN 0.226 nan 8.310 nan 0.000 0.499 71 Y N 0.274 120.573 120.300 -0.002 0.000 2.748 71 Y HA 0.365 4.915 4.550 -0.000 0.000 0.359 71 Y C -2.331 173.582 175.900 0.022 0.000 1.030 71 Y CA -2.357 55.738 58.100 -0.009 0.000 1.169 71 Y CB 0.801 39.222 38.460 -0.065 0.000 1.127 71 Y HN 0.068 nan 8.280 nan 0.000 0.644 72 P HA -0.222 nan 4.420 nan 0.000 0.220 72 P C 1.312 178.694 177.300 0.137 0.000 1.144 72 P CA 1.497 64.672 63.100 0.126 0.000 0.800 72 P CB 0.409 32.156 31.700 0.078 0.000 0.772 73 E N -0.509 119.770 120.200 0.133 0.000 2.474 73 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 73 E C 1.684 178.343 176.600 0.098 0.000 1.041 73 E CA 0.155 56.622 56.400 0.111 0.000 0.874 73 E CB -0.940 28.821 29.700 0.101 0.000 0.914 73 E HN 0.165 nan 8.360 nan 0.000 0.498 74 L N 1.878 123.157 121.223 0.094 0.000 2.042 74 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 74 L C 2.305 179.227 176.870 0.087 0.000 1.076 74 L CA 1.855 56.701 54.840 0.009 0.000 0.749 74 L CB -0.777 41.213 42.059 -0.116 0.000 0.893 74 L HN 0.152 nan 8.230 nan 0.000 0.432 75 H N -0.990 118.205 119.070 0.209 0.000 2.290 75 H HA -0.133 4.422 4.556 -0.000 0.000 0.298 75 H C 2.112 177.435 175.328 -0.007 0.000 1.087 75 H CA 2.077 58.220 56.048 0.158 0.000 1.291 75 H CB -0.707 29.101 29.762 0.076 0.000 1.369 75 H HN 0.358 nan 8.280 nan 0.000 0.492 76 T N 1.874 116.499 114.554 0.119 0.000 2.746 76 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 76 T C 2.224 176.877 174.700 -0.078 0.000 1.039 76 T CA 1.083 63.184 62.100 0.001 0.000 1.142 76 T CB -0.465 68.414 68.868 0.019 0.000 0.866 76 T HN 0.077 nan 8.240 nan 0.000 0.444 77 L N 1.386 122.583 121.223 -0.042 0.000 2.017 77 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 77 L C 2.401 179.177 176.870 -0.157 0.000 1.073 77 L CA 1.631 56.418 54.840 -0.088 0.000 0.745 77 L CB -0.770 41.287 42.059 -0.002 0.000 0.894 77 L HN 0.092 nan 8.230 nan 0.000 0.432 78 V N 0.149 120.008 119.914 -0.091 0.000 2.427 78 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 78 V C 2.500 178.457 176.094 -0.229 0.000 1.051 78 V CA 1.854 64.090 62.300 -0.107 0.000 1.048 78 V CB -1.026 30.785 31.823 -0.020 0.000 0.666 78 V HN 0.612 nan 8.190 nan 0.000 0.456 79 N N 0.356 118.892 118.700 -0.272 0.000 2.166 79 N HA -0.195 4.544 4.740 -0.000 0.000 0.186 79 N C 1.851 177.194 175.510 -0.277 0.000 1.019 79 N CA 1.607 54.480 53.050 -0.296 0.000 0.856 79 N CB 0.085 38.416 38.487 -0.260 0.000 0.993 79 N HN 0.619 nan 8.380 nan 0.000 0.426 80 E N 0.284 120.272 120.200 -0.353 0.000 2.106 80 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 80 E C 1.994 178.232 176.600 -0.603 0.000 0.984 80 E CA 0.848 56.936 56.400 -0.520 0.000 0.806 80 E CB -0.064 29.148 29.700 -0.812 0.000 0.750 80 E HN 0.399 nan 8.360 nan 0.000 0.458 81 A N 1.316 123.822 122.820 -0.522 0.000 1.877 81 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 81 A C 2.567 180.096 177.584 -0.093 0.000 1.186 81 A CA 1.722 53.626 52.037 -0.222 0.000 0.620 81 A CB -0.872 18.087 19.000 -0.070 0.000 0.822 81 A HN 0.229 nan 8.150 nan 0.000 0.443 82 V N -2.250 117.590 119.914 -0.123 0.000 2.515 82 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 82 V C 1.986 178.035 176.094 -0.075 0.000 1.058 82 V CA 2.210 64.461 62.300 -0.083 0.000 1.064 82 V CB -0.850 30.906 31.823 -0.111 0.000 0.675 82 V HN 0.463 nan 8.190 nan 0.000 0.461 83 K N 0.931 121.266 120.400 -0.108 0.000 2.148 83 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 83 K C 2.364 178.947 176.600 -0.029 0.000 1.050 83 K CA 1.289 57.530 56.287 -0.076 0.000 0.942 83 K CB -0.381 32.060 32.500 -0.098 0.000 0.724 83 K HN 0.587 nan 8.250 nan 0.000 0.446 84 A N 1.065 123.880 122.820 -0.007 0.000 1.969 84 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 84 A C 2.002 179.619 177.584 0.055 0.000 1.169 84 A CA 1.043 53.127 52.037 0.077 0.000 0.635 84 A CB -0.415 18.718 19.000 0.221 0.000 0.810 84 A HN 0.148 nan 8.150 nan 0.000 0.445 85 L N -0.679 120.564 121.223 0.034 0.000 2.093 85 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 85 L C 2.785 179.662 176.870 0.011 0.000 1.085 85 L CA 1.233 56.089 54.840 0.027 0.000 0.755 85 L CB -0.335 41.738 42.059 0.023 0.000 0.904 85 L HN 0.301 nan 8.230 nan 0.000 0.435 86 S N -0.084 115.616 115.700 -0.001 0.000 2.382 86 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 86 S C 2.180 176.779 174.600 -0.001 0.000 1.027 86 S CA 1.220 59.416 58.200 -0.008 0.000 0.991 86 S CB -0.217 62.972 63.200 -0.019 0.000 0.823 86 S HN 0.502 nan 8.310 nan 0.000 0.469 87 A N 1.324 124.148 122.820 0.007 0.000 1.930 87 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 87 A C 2.300 179.892 177.584 0.013 0.000 1.175 87 A CA 1.577 53.621 52.037 0.012 0.000 0.627 87 A CB -0.896 18.118 19.000 0.024 0.000 0.815 87 A HN 0.508 nan 8.150 nan 0.000 0.443 88 A N -0.251 122.579 122.820 0.018 0.000 1.969 88 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 88 A C 2.071 179.658 177.584 0.005 0.000 1.169 88 A CA 1.635 53.682 52.037 0.015 0.000 0.635 88 A CB -0.346 18.667 19.000 0.023 0.000 0.810 88 A HN 0.538 nan 8.150 nan 0.000 0.445 89 K N -0.299 120.101 120.400 0.001 0.000 2.057 89 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 89 K C 1.778 178.372 176.600 -0.010 0.000 1.049 89 K CA 1.196 57.479 56.287 -0.007 0.000 0.931 89 K CB -0.244 32.250 32.500 -0.010 0.000 0.714 89 K HN 0.404 nan 8.250 nan 0.000 0.440 90 A N 0.766 123.582 122.820 -0.007 0.000 2.276 90 A HA 0.066 4.386 4.320 -0.000 0.000 0.212 90 A C 0.431 178.012 177.584 -0.005 0.000 1.230 90 A CA 0.102 52.134 52.037 -0.008 0.000 0.844 90 A CB 0.060 19.056 19.000 -0.007 0.000 0.860 90 A HN 0.129 nan 8.150 nan 0.000 0.486 91 S N -1.776 113.923 115.700 -0.003 0.000 2.564 91 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 91 S C 0.708 175.308 174.600 -0.000 0.000 1.124 91 S CA 0.320 58.520 58.200 0.000 0.000 0.869 91 S CB 1.461 64.665 63.200 0.006 0.000 1.105 91 S HN 0.546 nan 8.310 nan 0.000 0.472 92 T N -0.731 113.824 114.554 0.003 0.000 3.054 92 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 92 T C 0.064 174.772 174.700 0.014 0.000 1.035 92 T CA -0.118 61.986 62.100 0.006 0.000 0.941 92 T CB -0.155 68.718 68.868 0.008 0.000 1.026 92 T HN 0.473 nan 8.240 nan 0.000 0.533 93 D N 2.870 123.278 120.400 0.012 0.000 2.339 93 D HA 0.243 4.883 4.640 -0.000 0.000 0.256 93 D C -1.719 174.589 176.300 0.014 0.000 1.214 93 D CA -2.461 51.547 54.000 0.013 0.000 0.877 93 D CB 1.821 42.627 40.800 0.011 0.000 1.111 93 D HN 0.006 nan 8.370 nan 0.000 0.478 94 P HA -0.124 nan 4.420 nan 0.000 0.220 94 P C 0.891 178.198 177.300 0.012 0.000 1.144 94 P CA 1.161 64.271 63.100 0.017 0.000 0.800 94 P CB 0.218 31.929 31.700 0.018 0.000 0.772 95 A N -0.328 122.497 122.820 0.009 0.000 1.972 95 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 95 A C 2.242 179.830 177.584 0.006 0.000 1.169 95 A CA 2.428 54.467 52.037 0.004 0.000 0.635 95 A CB -1.890 17.112 19.000 0.003 0.000 0.810 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 T N -2.956 111.606 114.554 0.013 0.000 2.857 96 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 96 T C 1.905 176.621 174.700 0.026 0.000 1.048 96 T CA 1.478 63.591 62.100 0.021 0.000 1.139 96 T CB -0.819 68.062 68.868 0.022 0.000 0.874 96 T HN 0.378 nan 8.240 nan 0.000 0.455 97 G N 0.918 109.731 108.800 0.022 0.000 2.402 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 97 G C 1.651 176.565 174.900 0.023 0.000 1.162 97 G CA 0.919 46.035 45.100 0.025 0.000 0.777 97 G HN 0.530 nan 8.290 nan 0.000 0.539 98 Q N 0.670 120.476 119.800 0.010 0.000 2.124 98 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 98 Q C 2.356 178.344 176.000 -0.021 0.000 0.977 98 Q CA 1.834 57.635 55.803 -0.003 0.000 0.850 98 Q CB -0.338 28.394 28.738 -0.010 0.000 0.901 98 Q HN 0.541 nan 8.270 nan 0.000 0.429 99 K N -0.816 119.570 120.400 -0.023 0.000 2.057 99 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 99 K C 1.872 178.464 176.600 -0.014 0.000 1.049 99 K CA 1.271 57.518 56.287 -0.067 0.000 0.931 99 K CB -0.315 32.174 32.500 -0.018 0.000 0.714 99 K HN 0.254 nan 8.250 nan 0.000 0.440 100 A N 1.339 124.208 122.820 0.081 0.000 1.877 100 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 100 A C 2.125 179.776 177.584 0.112 0.000 1.186 100 A CA 1.400 53.527 52.037 0.149 0.000 0.620 100 A CB -0.678 18.382 19.000 0.101 0.000 0.822 100 A HN 0.337 nan 8.150 nan 0.000 0.443 101 L N -0.452 120.803 121.223 0.053 0.000 2.083 101 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 101 L C 2.029 178.913 176.870 0.023 0.000 1.083 101 L CA 1.387 56.251 54.840 0.040 0.000 0.752 101 L CB -0.615 41.458 42.059 0.023 0.000 0.899 101 L HN 0.343 nan 8.230 nan 0.000 0.433 102 D N -0.869 119.510 120.400 -0.035 0.000 2.117 102 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 102 D C 2.078 178.340 176.300 -0.063 0.000 0.982 102 D CA 1.390 55.334 54.000 -0.094 0.000 0.828 102 D CB -0.168 40.505 40.800 -0.211 0.000 0.967 102 D HN 0.271 nan 8.370 nan 0.000 0.464 103 Y N 1.022 121.334 120.300 0.019 0.000 2.200 103 Y HA -0.027 4.523 4.550 -0.000 0.000 0.290 103 Y C 2.453 178.367 175.900 0.023 0.000 1.137 103 Y CA 0.270 58.381 58.100 0.018 0.000 1.163 103 Y CB -0.524 37.943 38.460 0.012 0.000 0.988 103 Y HN -0.034 nan 8.280 nan 0.000 0.518 104 I N -0.669 120.012 120.570 0.184 0.000 2.286 104 I HA -0.339 3.830 4.170 -0.000 0.000 0.248 104 I C 2.519 178.692 176.117 0.094 0.000 1.115 104 I CA 1.164 62.534 61.300 0.116 0.000 1.392 104 I CB -0.585 37.466 38.000 0.084 0.000 1.065 104 I HN 0.172 nan 8.210 nan 0.000 0.418 105 A N 0.189 123.059 122.820 0.083 0.000 1.902 105 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 105 A C 2.256 179.895 177.584 0.091 0.000 1.181 105 A CA 1.528 53.611 52.037 0.077 0.000 0.623 105 A CB -0.546 18.484 19.000 0.050 0.000 0.818 105 A HN 0.464 nan 8.150 nan 0.000 0.443 106 Q N -0.637 119.218 119.800 0.093 0.000 2.079 106 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 106 Q C 2.015 178.062 176.000 0.080 0.000 0.974 106 Q CA 1.461 57.319 55.803 0.092 0.000 0.840 106 Q CB -0.284 28.524 28.738 0.117 0.000 0.898 106 Q HN 0.755 nan 8.270 nan 0.000 0.430 107 I N 0.556 121.181 120.570 0.092 0.000 2.315 107 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 107 I C 1.937 178.124 176.117 0.118 0.000 1.117 107 I CA 1.230 62.583 61.300 0.088 0.000 1.404 107 I CB -0.213 37.855 38.000 0.113 0.000 1.071 107 I HN 0.208 nan 8.210 nan 0.000 0.419 108 D N 1.110 121.574 120.400 0.107 0.000 2.117 108 D HA -0.254 4.386 4.640 -0.000 0.000 0.197 108 D C 2.222 178.677 176.300 0.259 0.000 0.987 108 D CA 1.400 55.485 54.000 0.142 0.000 0.829 108 D CB 0.036 40.940 40.800 0.173 0.000 0.961 108 D HN 0.099 nan 8.370 nan 0.000 0.460 109 K N -0.002 120.520 120.400 0.204 0.000 2.032 109 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 109 K C 2.197 178.882 176.600 0.142 0.000 1.048 109 K CA 1.300 57.707 56.287 0.201 0.000 0.927 109 K CB -0.197 32.380 32.500 0.129 0.000 0.712 109 K HN 0.240 nan 8.250 nan 0.000 0.441 110 I N 0.486 121.068 120.570 0.021 0.000 2.226 110 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 110 I C 2.229 178.295 176.117 -0.083 0.000 1.100 110 I CA 0.942 62.123 61.300 -0.198 0.000 1.374 110 I CB -0.312 37.397 38.000 -0.485 0.000 1.057 110 I HN 0.188 nan 8.210 nan 0.000 0.413 111 F N 1.095 120.984 119.950 -0.102 0.000 2.065 111 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 111 F C 2.082 177.668 175.800 -0.356 0.000 1.112 111 F CA 1.767 59.603 58.000 -0.272 0.000 1.212 111 F CB -0.633 38.016 39.000 -0.585 0.000 0.975 111 F HN 0.003 nan 8.300 nan 0.000 0.476 112 W N 0.900 122.192 121.300 -0.014 0.000 2.425 112 W HA -0.085 4.575 4.660 -0.000 0.000 0.277 112 W C 2.374 178.832 176.519 -0.101 0.000 1.231 112 W CA 1.108 58.391 57.345 -0.103 0.000 1.248 112 W CB -0.409 29.083 29.460 0.054 0.000 1.117 112 W HN 0.092 nan 8.180 nan 0.000 0.568 113 E N -0.447 119.837 120.200 0.139 0.000 2.106 113 E HA -0.194 4.155 4.350 -0.000 0.000 0.192 113 E C 2.198 178.853 176.600 0.091 0.000 0.984 113 E CA 1.890 58.372 56.400 0.136 0.000 0.806 113 E CB -0.469 29.342 29.700 0.185 0.000 0.750 113 E HN 0.303 nan 8.360 nan 0.000 0.458 114 T N -0.609 113.939 114.554 -0.009 0.000 2.995 114 T HA -0.006 4.343 4.350 -0.000 0.000 0.269 114 T C 1.715 176.374 174.700 -0.068 0.000 1.091 114 T CA 0.465 62.560 62.100 -0.008 0.000 1.128 114 T CB 0.114 68.890 68.868 -0.154 0.000 0.891 114 T HN -0.112 nan 8.240 nan 0.000 0.492 115 K N 1.356 121.643 120.400 -0.190 0.000 2.167 115 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 115 K C 2.280 178.894 176.600 0.025 0.000 1.052 115 K CA 0.982 57.184 56.287 -0.141 0.000 0.956 115 K CB -0.183 32.179 32.500 -0.230 0.000 0.735 115 K HN 0.552 nan 8.250 nan 0.000 0.451 116 K N 0.918 121.358 120.400 0.067 0.000 2.186 116 K HA 0.063 4.383 4.320 -0.000 0.000 0.202 116 K C 0.966 177.602 176.600 0.060 0.000 1.052 116 K CA 0.398 56.731 56.287 0.077 0.000 0.965 116 K CB 0.098 32.653 32.500 0.092 0.000 0.746 116 K HN -0.013 nan 8.250 nan 0.000 0.457 117 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 52.076 52.037 0.065 0.000 0.836 117 A CB 0.000 19.057 19.000 0.095 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486