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_F 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 0.000 175.272 175.328 -0.093 0.000 0.993 1 H CA 0.000 55.804 56.048 -0.406 0.000 1.023 1 H CB 0.000 29.588 29.762 -0.290 0.000 1.292 2 C N -0.613 118.804 119.300 0.195 0.000 2.906 2 C HA 0.461 4.918 4.460 -0.005 0.000 0.274 2 C C 0.867 175.895 174.990 0.063 0.000 1.257 2 C CA 0.397 59.445 59.018 0.050 0.000 1.695 2 C CB -0.042 27.749 27.740 0.085 0.000 1.958 2 C HN 0.519 nan 8.230 nan 0.000 0.619 3 D N -0.694 119.757 120.400 0.086 0.000 3.090 3 D HA -0.166 4.471 4.640 -0.005 0.000 0.215 3 D C 0.650 176.989 176.300 0.066 0.000 1.140 3 D CA 0.942 54.996 54.000 0.089 0.000 0.937 3 D CB -1.349 39.501 40.800 0.083 0.000 1.108 3 D HN 0.517 nan 8.370 nan 0.000 0.420 4 L N 0.726 121.981 121.223 0.053 0.000 2.017 4 L HA 0.131 4.468 4.340 -0.005 0.000 0.208 4 L C -1.045 175.850 176.870 0.041 0.000 1.073 4 L CA 1.624 56.488 54.840 0.040 0.000 0.745 4 L CB -1.247 40.830 42.059 0.030 0.000 0.894 4 L HN 0.168 nan 8.230 nan 0.000 0.432 5 P HA 0.155 nan 4.420 nan 0.000 0.284 5 P C 0.380 177.693 177.300 0.021 0.000 1.258 5 P CA -0.097 63.036 63.100 0.055 0.000 0.824 5 P CB 1.363 33.125 31.700 0.103 0.000 1.038 6 C N -1.969 117.314 119.300 -0.029 0.000 2.735 6 C HA 0.517 4.974 4.460 -0.005 0.000 0.271 6 C C 1.587 176.532 174.990 -0.075 0.000 1.281 6 C CA 0.393 59.375 59.018 -0.059 0.000 1.719 6 C CB -1.165 26.519 27.740 -0.093 0.000 2.024 6 C HN 0.809 nan 8.230 nan 0.000 0.566 7 G N 0.712 109.473 108.800 -0.065 0.000 2.143 7 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.249 7 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.249 7 G C -0.153 174.726 174.900 -0.035 0.000 0.981 7 G CA 0.343 45.465 45.100 0.037 0.000 0.665 7 G HN 0.911 nan 8.290 nan 0.000 0.528 8 V N 0.551 120.270 119.914 -0.326 0.000 2.409 8 V HA 0.776 4.893 4.120 -0.005 0.000 0.291 8 V C -0.407 175.289 176.094 -0.664 0.000 1.020 8 V CA -0.770 61.307 62.300 -0.373 0.000 0.848 8 V CB 1.111 32.683 31.823 -0.419 0.000 0.990 8 V HN 0.287 nan 8.190 nan 0.000 0.430 9 Y N 1.998 122.172 120.300 -0.210 0.000 2.562 9 Y HA 0.717 5.264 4.550 -0.005 0.000 0.345 9 Y C -0.460 175.178 175.900 -0.437 0.000 1.045 9 Y CA -1.036 56.886 58.100 -0.296 0.000 1.028 9 Y CB 2.378 40.645 38.460 -0.322 0.000 1.297 9 Y HN 0.537 nan 8.280 nan 0.000 0.463 10 D N 1.596 121.742 120.400 -0.424 0.000 2.484 10 D HA 0.242 4.879 4.640 -0.005 0.000 0.206 10 D C -2.557 173.420 176.300 -0.537 0.000 1.322 10 D CA -1.664 52.007 54.000 -0.548 0.000 0.913 10 D CB 2.479 43.185 40.800 -0.157 0.000 1.559 10 D HN 0.121 nan 8.370 nan 0.000 0.565 11 P HA -0.071 nan 4.420 nan 0.000 0.222 11 P C 1.112 178.293 177.300 -0.198 0.000 1.142 11 P CA 1.032 63.875 63.100 -0.429 0.000 0.788 11 P CB 0.313 31.765 31.700 -0.414 0.000 0.767 12 A N -0.274 122.461 122.820 -0.142 0.000 1.978 12 A HA -0.289 4.028 4.320 -0.005 0.000 0.220 12 A C 2.194 179.712 177.584 -0.111 0.000 1.170 12 A CA 1.553 53.552 52.037 -0.064 0.000 0.636 12 A CB -1.040 17.951 19.000 -0.014 0.000 0.810 12 A HN 0.248 nan 8.150 nan 0.000 0.448 13 Q N -0.740 118.930 119.800 -0.217 0.000 2.050 13 Q HA -0.141 4.196 4.340 -0.005 0.000 0.202 13 Q C 2.482 178.320 176.000 -0.269 0.000 0.980 13 Q CA 1.502 57.074 55.803 -0.386 0.000 0.840 13 Q CB -0.388 27.869 28.738 -0.802 0.000 0.898 13 Q HN 0.701 nan 8.270 nan 0.000 0.424 14 A N 1.330 124.064 122.820 -0.144 0.000 1.898 14 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 14 A C 2.060 179.675 177.584 0.052 0.000 1.181 14 A CA 1.444 53.523 52.037 0.069 0.000 0.620 14 A CB -0.515 18.530 19.000 0.075 0.000 0.819 14 A HN 0.250 nan 8.150 nan 0.000 0.442 15 R N -0.058 120.447 120.500 0.008 0.000 2.073 15 R HA -0.103 4.234 4.340 -0.005 0.000 0.234 15 R C 1.923 178.239 176.300 0.026 0.000 1.134 15 R CA 1.885 57.999 56.100 0.023 0.000 0.952 15 R CB -0.455 29.855 30.300 0.016 0.000 0.850 15 R HN 0.532 nan 8.270 nan 0.000 0.433 16 I N 1.085 121.663 120.570 0.013 0.000 2.208 16 I HA -0.258 3.909 4.170 -0.005 0.000 0.245 16 I C 2.163 178.304 176.117 0.041 0.000 1.097 16 I CA 1.231 62.544 61.300 0.021 0.000 1.363 16 I CB -0.344 37.661 38.000 0.009 0.000 1.051 16 I HN 0.246 nan 8.210 nan 0.000 0.413 17 E N 0.996 121.236 120.200 0.066 0.000 2.106 17 E HA -0.141 4.207 4.350 -0.005 0.000 0.192 17 E C 2.346 178.984 176.600 0.063 0.000 0.984 17 E CA 1.363 57.812 56.400 0.082 0.000 0.806 17 E CB -0.281 29.501 29.700 0.137 0.000 0.750 17 E HN 0.497 nan 8.360 nan 0.000 0.458 18 A N 1.603 124.461 122.820 0.063 0.000 1.969 18 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 18 A C 1.989 179.596 177.584 0.039 0.000 1.169 18 A CA 1.081 53.149 52.037 0.051 0.000 0.635 18 A CB -0.196 18.837 19.000 0.055 0.000 0.810 18 A HN 0.053 nan 8.150 nan 0.000 0.445 19 E N 0.156 120.377 120.200 0.036 0.000 2.106 19 E HA -0.087 4.260 4.350 -0.005 0.000 0.192 19 E C 2.251 178.869 176.600 0.030 0.000 0.984 19 E CA 1.234 57.651 56.400 0.029 0.000 0.806 19 E CB -0.329 29.386 29.700 0.026 0.000 0.750 19 E HN 0.560 nan 8.360 nan 0.000 0.458 20 S N 0.578 116.297 115.700 0.033 0.000 2.368 20 S HA -0.094 4.374 4.470 -0.005 0.000 0.224 20 S C 2.273 176.889 174.600 0.027 0.000 1.029 20 S CA 0.775 58.993 58.200 0.031 0.000 0.988 20 S CB -0.142 63.077 63.200 0.033 0.000 0.838 20 S HN 0.041 nan 8.310 nan 0.000 0.462 21 V N 2.224 122.155 119.914 0.027 0.000 2.255 21 V HA -0.248 3.869 4.120 -0.005 0.000 0.247 21 V C 2.450 178.556 176.094 0.020 0.000 1.051 21 V CA 2.031 64.344 62.300 0.020 0.000 1.018 21 V CB -0.556 31.282 31.823 0.024 0.000 0.641 21 V HN 0.458 nan 8.190 nan 0.000 0.445 22 K N 0.127 120.541 120.400 0.023 0.000 2.026 22 K HA -0.184 4.134 4.320 -0.005 0.000 0.208 22 K C 2.211 178.827 176.600 0.027 0.000 1.048 22 K CA 1.608 57.908 56.287 0.022 0.000 0.929 22 K CB -0.379 32.132 32.500 0.019 0.000 0.713 22 K HN 0.412 nan 8.250 nan 0.000 0.439 23 A N 1.364 124.203 122.820 0.030 0.000 1.940 23 A HA -0.158 4.159 4.320 -0.005 0.000 0.219 23 A C 2.081 179.696 177.584 0.053 0.000 1.176 23 A CA 1.574 53.635 52.037 0.039 0.000 0.631 23 A CB -0.567 18.456 19.000 0.038 0.000 0.814 23 A HN 0.381 nan 8.150 nan 0.000 0.446 24 I N -0.755 119.841 120.570 0.044 0.000 2.252 24 I HA -0.292 3.875 4.170 -0.005 0.000 0.245 24 I C 2.757 178.902 176.117 0.048 0.000 1.102 24 I CA 1.407 62.734 61.300 0.045 0.000 1.385 24 I CB -0.420 37.582 38.000 0.003 0.000 1.064 24 I HN 0.438 nan 8.210 nan 0.000 0.414 25 Q N 0.375 120.194 119.800 0.032 0.000 2.124 25 Q HA -0.205 4.132 4.340 -0.005 0.000 0.202 25 Q C 2.112 178.142 176.000 0.051 0.000 0.977 25 Q CA 1.170 56.992 55.803 0.031 0.000 0.850 25 Q CB -0.072 28.678 28.738 0.020 0.000 0.901 25 Q HN 0.449 nan 8.270 nan 0.000 0.429 26 E N 1.045 121.276 120.200 0.052 0.000 2.077 26 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 26 E C 1.757 178.404 176.600 0.078 0.000 0.989 26 E CA 1.068 57.500 56.400 0.052 0.000 0.800 26 E CB -0.019 29.706 29.700 0.042 0.000 0.746 26 E HN 0.324 nan 8.360 nan 0.000 0.452 27 K N 0.124 120.594 120.400 0.117 0.000 2.155 27 K HA 0.038 4.355 4.320 -0.005 0.000 0.203 27 K C 2.168 178.940 176.600 0.288 0.000 1.052 27 K CA 0.734 57.132 56.287 0.185 0.000 0.948 27 K CB -0.077 32.593 32.500 0.284 0.000 0.728 27 K HN 0.079 nan 8.250 nan 0.000 0.448 28 M N 0.056 119.808 119.600 0.253 0.000 2.446 28 M HA -0.103 4.374 4.480 -0.005 0.000 0.263 28 M C 2.018 178.422 176.300 0.174 0.000 1.066 28 M CA 1.044 56.498 55.300 0.256 0.000 1.087 28 M CB -0.061 32.593 32.600 0.090 0.000 1.406 28 M HN 0.146 nan 8.290 nan 0.000 0.459 29 A N -0.217 122.671 122.820 0.114 0.000 2.123 29 A HA 0.314 4.631 4.320 -0.005 0.000 0.214 29 A C 1.998 179.614 177.584 0.053 0.000 1.152 29 A CA 1.122 53.200 52.037 0.069 0.000 0.728 29 A CB -0.312 18.715 19.000 0.046 0.000 0.814 29 A HN 0.438 nan 8.150 nan 0.000 0.464 30 A N -0.817 122.034 122.820 0.051 0.000 2.387 30 A HA 0.356 4.673 4.320 -0.005 0.000 0.234 30 A C 0.341 177.898 177.584 -0.045 0.000 1.253 30 A CA 0.033 52.069 52.037 -0.002 0.000 0.894 30 A CB -0.067 18.920 19.000 -0.022 0.000 0.963 30 A HN 0.313 nan 8.150 nan 0.000 0.508 31 N N 0.544 119.239 118.700 -0.008 0.000 2.655 31 N HA 0.135 4.872 4.740 -0.005 0.000 0.277 31 N C -1.146 174.434 175.510 0.116 0.000 1.177 31 N CA -0.136 52.880 53.050 -0.056 0.000 0.882 31 N CB 1.314 39.549 38.487 -0.420 0.000 1.481 31 N HN 0.163 nan 8.380 nan 0.000 0.547 32 D N 0.344 120.792 120.400 0.078 0.000 2.328 32 D HA -0.002 4.635 4.640 -0.005 0.000 0.226 32 D C 0.119 176.483 176.300 0.106 0.000 1.066 32 D CA -0.101 53.957 54.000 0.097 0.000 0.861 32 D CB 0.059 40.891 40.800 0.054 0.000 0.912 32 D HN 0.443 nan 8.370 nan 0.000 0.521 33 D N 0.783 121.260 120.400 0.129 0.000 2.493 33 D HA -0.103 4.535 4.640 -0.005 0.000 0.240 33 D C 1.223 177.617 176.300 0.157 0.000 1.142 33 D CA -0.309 53.774 54.000 0.139 0.000 0.872 33 D CB 1.014 41.902 40.800 0.148 0.000 1.173 33 D HN 0.045 nan 8.370 nan 0.000 0.467 34 L N 5.586 126.863 121.223 0.090 0.000 1.989 34 L HA -0.232 4.106 4.340 -0.005 0.000 0.211 34 L C 1.907 178.734 176.870 -0.071 0.000 1.071 34 L CA 2.045 56.871 54.840 -0.024 0.000 0.749 34 L CB -0.971 41.014 42.059 -0.122 0.000 0.890 34 L HN 0.586 nan 8.230 nan 0.000 0.431 35 H N -2.051 117.061 119.070 0.069 0.000 2.421 35 H HA -0.161 4.392 4.556 -0.005 0.000 0.298 35 H C 1.747 177.121 175.328 0.076 0.000 1.087 35 H CA 2.052 58.136 56.048 0.059 0.000 1.330 35 H CB -0.393 29.405 29.762 0.060 0.000 1.388 35 H HN 0.458 nan 8.280 nan 0.000 0.526 36 F N 1.496 121.507 119.950 0.101 0.000 2.146 36 F HA -0.180 4.345 4.527 -0.004 0.000 0.298 36 F C 2.087 177.903 175.800 0.027 0.000 1.096 36 F CA 1.128 59.162 58.000 0.056 0.000 1.275 36 F CB -0.055 38.971 39.000 0.043 0.000 1.008 36 F HN 0.032 nan 8.300 nan 0.000 0.480 37 Q N 0.606 120.362 119.800 -0.074 0.000 2.124 37 Q HA -0.161 4.177 4.340 -0.005 0.000 0.202 37 Q C 2.521 178.406 176.000 -0.192 0.000 0.977 37 Q CA 1.945 57.649 55.803 -0.165 0.000 0.850 37 Q CB -0.535 28.186 28.738 -0.028 0.000 0.901 37 Q HN 0.528 nan 8.270 nan 0.000 0.429 38 I N 0.255 120.744 120.570 -0.135 0.000 2.179 38 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 38 I C 2.513 178.555 176.117 -0.125 0.000 1.088 38 I CA 1.141 62.372 61.300 -0.114 0.000 1.357 38 I CB -0.233 37.709 38.000 -0.097 0.000 1.051 38 I HN 0.145 nan 8.210 nan 0.000 0.409 39 R N 0.734 121.153 120.500 -0.135 0.000 2.081 39 R HA -0.124 4.213 4.340 -0.005 0.000 0.235 39 R C 2.457 178.629 176.300 -0.214 0.000 1.131 39 R CA 1.442 57.463 56.100 -0.132 0.000 0.960 39 R CB -0.497 29.756 30.300 -0.079 0.000 0.856 39 R HN 0.371 nan 8.270 nan 0.000 0.436 40 A N 0.571 123.148 122.820 -0.405 0.000 1.877 40 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 40 A C 2.194 179.651 177.584 -0.212 0.000 1.186 40 A CA 1.996 53.788 52.037 -0.409 0.000 0.620 40 A CB -0.839 17.752 19.000 -0.681 0.000 0.822 40 A HN 0.274 nan 8.150 nan 0.000 0.443 41 T N -0.366 114.080 114.554 -0.180 0.000 2.708 41 T HA -0.113 4.234 4.350 -0.005 0.000 0.266 41 T C 1.897 176.549 174.700 -0.081 0.000 1.037 41 T CA 1.545 63.581 62.100 -0.108 0.000 1.146 41 T CB -0.478 68.336 68.868 -0.091 0.000 0.865 41 T HN 0.146 nan 8.240 nan 0.000 0.435 42 V N 1.445 121.310 119.914 -0.082 0.000 2.287 42 V HA -0.154 3.963 4.120 -0.005 0.000 0.248 42 V C 2.399 178.463 176.094 -0.050 0.000 1.053 42 V CA 1.600 63.866 62.300 -0.057 0.000 1.027 42 V CB -0.585 31.209 31.823 -0.049 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.250 120.285 120.570 -0.059 0.000 2.252 43 I HA -0.242 3.925 4.170 -0.005 0.000 0.245 43 I C 2.551 178.648 176.117 -0.034 0.000 1.102 43 I CA 1.744 63.019 61.300 -0.042 0.000 1.385 43 I CB -0.430 37.544 38.000 -0.044 0.000 1.064 43 I HN 0.289 nan 8.210 nan 0.000 0.414 44 K N 1.248 121.621 120.400 -0.046 0.000 2.063 44 K HA -0.275 4.042 4.320 -0.005 0.000 0.208 44 K C 2.044 178.632 176.600 -0.020 0.000 1.048 44 K CA 1.795 58.064 56.287 -0.030 0.000 0.928 44 K CB -0.009 32.469 32.500 -0.038 0.000 0.713 44 K HN 0.077 nan 8.250 nan 0.000 0.442 45 E N 0.852 121.035 120.200 -0.028 0.000 2.058 45 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 45 E C 1.998 178.588 176.600 -0.018 0.000 0.997 45 E CA 1.876 58.262 56.400 -0.022 0.000 0.801 45 E CB 0.004 29.688 29.700 -0.027 0.000 0.746 45 E HN 0.418 nan 8.360 nan 0.000 0.450 46 Q N -0.620 119.168 119.800 -0.020 0.000 2.084 46 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 46 Q C 2.168 178.162 176.000 -0.010 0.000 0.978 46 Q CA 1.265 57.057 55.803 -0.019 0.000 0.844 46 Q CB -0.083 28.643 28.738 -0.020 0.000 0.898 46 Q HN 0.095 nan 8.270 nan 0.000 0.426 47 R N 0.510 121.010 120.500 0.000 0.000 2.092 47 R HA 0.012 4.349 4.340 -0.005 0.000 0.231 47 R C 2.087 178.402 176.300 0.024 0.000 1.119 47 R CA 1.251 57.361 56.100 0.018 0.000 0.970 47 R CB -1.145 29.168 30.300 0.023 0.000 0.864 47 R HN 0.281 nan 8.270 nan 0.000 0.440 48 A N 1.296 124.125 122.820 0.015 0.000 1.933 48 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 48 A C 2.180 179.774 177.584 0.017 0.000 1.175 48 A CA 1.700 53.749 52.037 0.020 0.000 0.628 48 A CB -0.332 18.675 19.000 0.012 0.000 0.814 48 A HN 0.297 nan 8.150 nan 0.000 0.444 49 E N 0.309 120.511 120.200 0.002 0.000 2.077 49 E HA -0.127 4.220 4.350 -0.005 0.000 0.193 49 E C 1.798 178.393 176.600 -0.009 0.000 0.989 49 E CA 1.292 57.688 56.400 -0.006 0.000 0.800 49 E CB -0.431 29.256 29.700 -0.023 0.000 0.746 49 E HN 0.595 nan 8.360 nan 0.000 0.452 50 L N -0.173 121.036 121.223 -0.024 0.000 2.093 50 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 50 L C 2.516 179.352 176.870 -0.057 0.000 1.085 50 L CA 1.067 55.861 54.840 -0.078 0.000 0.755 50 L CB -0.588 41.447 42.059 -0.039 0.000 0.904 50 L HN 0.227 nan 8.230 nan 0.000 0.435 51 A N 0.192 123.049 122.820 0.062 0.000 1.902 51 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 51 A C 2.323 179.962 177.584 0.091 0.000 1.181 51 A CA 1.675 53.790 52.037 0.130 0.000 0.623 51 A CB -0.330 18.731 19.000 0.101 0.000 0.818 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 K N -1.463 118.969 120.400 0.053 0.000 2.057 52 K HA -0.192 4.125 4.320 -0.005 0.000 0.207 52 K C 2.089 178.720 176.600 0.051 0.000 1.049 52 K CA 1.617 57.930 56.287 0.043 0.000 0.931 52 K CB -0.343 32.173 32.500 0.026 0.000 0.714 52 K HN 0.739 nan 8.250 nan 0.000 0.440 53 H N 0.774 119.803 119.070 -0.069 0.000 2.321 53 H HA -0.131 4.422 4.556 -0.005 0.000 0.300 53 H C 1.988 177.293 175.328 -0.039 0.000 1.087 53 H CA 1.851 57.842 56.048 -0.095 0.000 1.319 53 H CB -0.044 29.589 29.762 -0.215 0.000 1.379 53 H HN 0.249 nan 8.280 nan 0.000 0.501 54 H N 0.032 119.070 119.070 -0.054 0.000 2.352 54 H HA -0.105 4.448 4.556 -0.005 0.000 0.299 54 H C 2.600 177.896 175.328 -0.054 0.000 1.097 54 H CA 1.555 57.546 56.048 -0.096 0.000 1.311 54 H CB -0.346 29.413 29.762 -0.006 0.000 1.377 54 H HN 0.374 nan 8.280 nan 0.000 0.504 55 L N 0.339 121.632 121.223 0.117 0.000 2.093 55 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 55 L C 2.137 179.105 176.870 0.163 0.000 1.085 55 L CA 0.955 55.868 54.840 0.122 0.000 0.755 55 L CB -0.260 41.856 42.059 0.094 0.000 0.904 55 L HN 0.100 nan 8.230 nan 0.000 0.435 56 D N -0.175 120.286 120.400 0.102 0.000 2.144 56 D HA -0.153 4.484 4.640 -0.005 0.000 0.199 56 D C 2.321 178.769 176.300 0.247 0.000 0.984 56 D CA 1.058 55.168 54.000 0.184 0.000 0.834 56 D CB -0.138 40.725 40.800 0.105 0.000 0.955 56 D HN 0.085 nan 8.370 nan 0.000 0.465 57 V N 0.921 120.874 119.914 0.065 0.000 2.358 57 V HA -0.196 3.922 4.120 -0.005 0.000 0.246 57 V C 2.625 178.841 176.094 0.203 0.000 1.047 57 V CA 1.031 63.391 62.300 0.099 0.000 1.035 57 V CB -0.381 31.439 31.823 -0.005 0.000 0.658 57 V HN 0.203 nan 8.190 nan 0.000 0.452 58 L N -1.573 119.758 121.223 0.180 0.000 2.017 58 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 58 L C 2.324 179.375 176.870 0.300 0.000 1.073 58 L CA 2.278 57.174 54.840 0.093 0.000 0.745 58 L CB -0.557 41.529 42.059 0.046 0.000 0.894 58 L HN 0.544 nan 8.230 nan 0.000 0.432 59 W N 1.029 122.513 121.300 0.307 0.000 2.355 59 W HA -0.247 4.409 4.660 -0.008 0.000 0.309 59 W C 2.944 179.698 176.519 0.391 0.000 1.206 59 W CA 2.006 59.622 57.345 0.451 0.000 1.284 59 W CB -0.250 29.401 29.460 0.318 0.000 1.145 59 W HN 0.234 nan 8.180 nan 0.000 0.502 60 S N -0.985 114.857 115.700 0.238 0.000 2.406 60 S HA -0.092 4.375 4.470 -0.005 0.000 0.224 60 S C 1.274 175.879 174.600 0.008 0.000 1.030 60 S CA 1.460 59.640 58.200 -0.033 0.000 0.958 60 S CB -0.389 62.902 63.200 0.152 0.000 0.811 60 S HN 0.200 nan 8.310 nan 0.000 0.489 61 D N -0.359 120.099 120.400 0.097 0.000 2.490 61 D HA 0.174 4.811 4.640 -0.005 0.000 0.244 61 D C 1.575 177.865 176.300 -0.016 0.000 0.979 61 D CA 0.655 54.725 54.000 0.117 0.000 0.924 61 D CB -0.577 40.401 40.800 0.297 0.000 1.075 61 D HN 0.428 nan 8.370 nan 0.000 0.488 62 Y N 0.969 121.038 120.300 -0.386 0.000 2.130 62 Y HA 0.072 4.620 4.550 -0.003 0.000 0.287 62 Y C 0.188 175.809 175.900 -0.465 0.000 1.124 62 Y CA 0.583 58.172 58.100 -0.852 0.000 1.118 62 Y CB -0.366 37.211 38.460 -1.471 0.000 0.994 62 Y HN -0.272 nan 8.280 nan 0.000 0.497 63 F N 2.999 122.731 119.950 -0.363 0.000 2.578 63 F HA 0.207 4.730 4.527 -0.007 0.000 0.381 63 F C 0.353 175.926 175.800 -0.380 0.000 1.069 63 F CA 0.126 57.855 58.000 -0.450 0.000 1.231 63 F CB 0.200 38.866 39.000 -0.557 0.000 1.086 63 F HN -0.021 nan 8.300 nan 0.000 0.564 64 K N 4.703 125.002 120.400 -0.169 0.000 2.258 64 K HA 0.368 4.685 4.320 -0.005 0.000 0.236 64 K C -1.831 174.658 176.600 -0.185 0.000 1.008 64 K CA -1.677 54.475 56.287 -0.225 0.000 0.869 64 K CB 1.109 33.388 32.500 -0.370 0.000 1.171 64 K HN 0.101 nan 8.250 nan 0.000 0.447 65 P HA -0.180 nan 4.420 nan 0.000 0.217 65 P C -1.773 175.525 177.300 -0.004 0.000 1.158 65 P CA 1.735 64.903 63.100 0.114 0.000 0.887 65 P CB -0.588 31.137 31.700 0.041 0.000 0.792 66 P HA -0.170 nan 4.420 nan 0.000 0.216 66 P C 1.175 178.411 177.300 -0.108 0.000 1.150 66 P CA 1.541 64.539 63.100 -0.170 0.000 0.837 66 P CB -0.506 31.030 31.700 -0.273 0.000 0.786 67 H N -2.597 116.394 119.070 -0.131 0.000 2.357 67 H HA -0.053 4.501 4.556 -0.004 0.000 0.301 67 H C 1.557 176.787 175.328 -0.164 0.000 1.082 67 H CA 0.731 56.693 56.048 -0.144 0.000 1.342 67 H CB -0.558 29.029 29.762 -0.290 0.000 1.389 67 H HN 0.087 nan 8.280 nan 0.000 0.511 68 F N 1.205 121.187 119.950 0.053 0.000 2.293 68 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 68 F C 2.174 177.975 175.800 0.002 0.000 1.086 68 F CA 0.929 58.893 58.000 -0.060 0.000 1.375 68 F CB -0.211 38.702 39.000 -0.144 0.000 1.045 68 F HN 0.198 nan 8.300 nan 0.000 0.516 69 E N -0.404 119.888 120.200 0.154 0.000 2.046 69 E HA -0.121 4.226 4.350 -0.005 0.000 0.190 69 E C 2.306 178.910 176.600 0.007 0.000 0.982 69 E CA 1.361 57.806 56.400 0.075 0.000 0.800 69 E CB -0.206 29.516 29.700 0.036 0.000 0.756 69 E HN 0.195 nan 8.360 nan 0.000 0.449 70 S N -0.074 115.606 115.700 -0.033 0.000 2.402 70 S HA -0.083 4.384 4.470 -0.005 0.000 0.229 70 S C 0.081 174.418 174.600 -0.439 0.000 1.021 70 S CA 0.909 58.968 58.200 -0.236 0.000 0.974 70 S CB -0.012 63.025 63.200 -0.272 0.000 0.800 70 S HN 0.226 nan 8.310 nan 0.000 0.484 71 Y N 1.080 121.369 120.300 -0.019 0.000 2.863 71 Y HA 0.324 4.871 4.550 -0.006 0.000 0.348 71 Y C -1.941 173.962 175.900 0.006 0.000 1.028 71 Y CA -2.462 55.620 58.100 -0.031 0.000 1.213 71 Y CB 0.808 39.206 38.460 -0.104 0.000 1.120 71 Y HN 0.083 nan 8.280 nan 0.000 0.598 72 P HA -0.173 nan 4.420 nan 0.000 0.223 72 P C 0.488 177.866 177.300 0.131 0.000 1.144 72 P CA 1.455 64.627 63.100 0.121 0.000 0.783 72 P CB 0.626 32.371 31.700 0.074 0.000 0.771 73 E N -0.985 119.289 120.200 0.123 0.000 2.474 73 E HA 0.050 4.397 4.350 -0.005 0.000 0.195 73 E C 1.759 178.412 176.600 0.088 0.000 1.039 73 E CA -0.238 56.222 56.400 0.101 0.000 0.881 73 E CB -0.536 29.215 29.700 0.086 0.000 0.970 73 E HN 0.185 nan 8.360 nan 0.000 0.486 74 L N 1.363 122.638 121.223 0.086 0.000 2.012 74 L HA -0.188 4.149 4.340 -0.005 0.000 0.210 74 L C 2.093 179.025 176.870 0.103 0.000 1.073 74 L CA 1.891 56.734 54.840 0.005 0.000 0.748 74 L CB -0.589 41.386 42.059 -0.140 0.000 0.891 74 L HN 0.167 nan 8.230 nan 0.000 0.431 75 H N -0.954 118.255 119.070 0.231 0.000 2.289 75 H HA -0.143 4.412 4.556 -0.002 0.000 0.296 75 H C 2.105 177.432 175.328 -0.001 0.000 1.091 75 H CA 2.105 58.257 56.048 0.173 0.000 1.274 75 H CB -0.719 29.094 29.762 0.085 0.000 1.364 75 H HN 0.362 nan 8.280 nan 0.000 0.490 76 T N 1.853 116.479 114.554 0.119 0.000 2.746 76 T HA -0.130 4.218 4.350 -0.005 0.000 0.267 76 T C 2.240 176.882 174.700 -0.096 0.000 1.039 76 T CA 1.109 63.204 62.100 -0.007 0.000 1.142 76 T CB -0.494 68.376 68.868 0.004 0.000 0.866 76 T HN 0.087 nan 8.240 nan 0.000 0.444 77 L N 1.442 122.623 121.223 -0.070 0.000 2.012 77 L HA -0.060 4.277 4.340 -0.005 0.000 0.210 77 L C 2.415 179.174 176.870 -0.184 0.000 1.073 77 L CA 1.667 56.422 54.840 -0.141 0.000 0.748 77 L CB -0.808 41.224 42.059 -0.044 0.000 0.891 77 L HN 0.092 nan 8.230 nan 0.000 0.431 78 V N 0.241 120.104 119.914 -0.085 0.000 2.358 78 V HA -0.263 3.854 4.120 -0.005 0.000 0.246 78 V C 2.524 178.500 176.094 -0.196 0.000 1.047 78 V CA 1.932 64.184 62.300 -0.080 0.000 1.035 78 V CB -1.055 30.784 31.823 0.025 0.000 0.658 78 V HN 0.623 nan 8.190 nan 0.000 0.452 79 N N 0.341 118.895 118.700 -0.243 0.000 2.120 79 N HA -0.201 4.537 4.740 -0.005 0.000 0.188 79 N C 1.849 177.217 175.510 -0.238 0.000 1.024 79 N CA 1.673 54.562 53.050 -0.269 0.000 0.852 79 N CB 0.057 38.398 38.487 -0.243 0.000 1.003 79 N HN 0.622 nan 8.380 nan 0.000 0.424 80 E N 0.223 120.239 120.200 -0.307 0.000 2.150 80 E HA -0.077 4.271 4.350 -0.005 0.000 0.193 80 E C 1.972 178.320 176.600 -0.421 0.000 0.985 80 E CA 0.767 56.918 56.400 -0.414 0.000 0.814 80 E CB -0.049 29.236 29.700 -0.692 0.000 0.752 80 E HN 0.402 nan 8.360 nan 0.000 0.466 81 A N 1.353 123.944 122.820 -0.381 0.000 1.873 81 A HA -0.157 4.160 4.320 -0.005 0.000 0.215 81 A C 2.569 180.146 177.584 -0.012 0.000 1.186 81 A CA 1.680 53.662 52.037 -0.092 0.000 0.616 81 A CB -0.862 18.132 19.000 -0.010 0.000 0.823 81 A HN 0.228 nan 8.150 nan 0.000 0.442 82 V N -2.164 117.710 119.914 -0.066 0.000 2.515 82 V HA -0.162 3.956 4.120 -0.005 0.000 0.250 82 V C 1.995 178.068 176.094 -0.035 0.000 1.058 82 V CA 2.227 64.501 62.300 -0.043 0.000 1.064 82 V CB -0.872 30.902 31.823 -0.081 0.000 0.675 82 V HN 0.467 nan 8.190 nan 0.000 0.461 83 K N 0.985 121.350 120.400 -0.059 0.000 2.148 83 K HA 0.089 4.406 4.320 -0.005 0.000 0.204 83 K C 2.401 179.008 176.600 0.012 0.000 1.050 83 K CA 1.353 57.618 56.287 -0.036 0.000 0.942 83 K CB -0.433 32.033 32.500 -0.057 0.000 0.724 83 K HN 0.587 nan 8.250 nan 0.000 0.446 84 A N 1.191 124.042 122.820 0.052 0.000 1.930 84 A HA -0.111 4.206 4.320 -0.005 0.000 0.217 84 A C 2.039 179.666 177.584 0.072 0.000 1.175 84 A CA 1.139 53.244 52.037 0.114 0.000 0.627 84 A CB -0.486 18.669 19.000 0.257 0.000 0.815 84 A HN 0.153 nan 8.150 nan 0.000 0.443 85 L N -0.603 120.653 121.223 0.056 0.000 2.093 85 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 85 L C 2.794 179.677 176.870 0.022 0.000 1.085 85 L CA 1.316 56.180 54.840 0.040 0.000 0.755 85 L CB -0.330 41.752 42.059 0.038 0.000 0.904 85 L HN 0.305 nan 8.230 nan 0.000 0.435 86 S N -0.154 115.553 115.700 0.012 0.000 2.382 86 S HA -0.143 4.324 4.470 -0.005 0.000 0.228 86 S C 2.166 176.769 174.600 0.006 0.000 1.027 86 S CA 1.153 59.354 58.200 0.003 0.000 0.991 86 S CB -0.209 62.987 63.200 -0.007 0.000 0.823 86 S HN 0.499 nan 8.310 nan 0.000 0.469 87 A N 1.349 124.178 122.820 0.015 0.000 1.930 87 A HA 0.195 4.512 4.320 -0.005 0.000 0.217 87 A C 2.300 179.893 177.584 0.014 0.000 1.175 87 A CA 1.504 53.550 52.037 0.016 0.000 0.627 87 A CB -0.870 18.146 19.000 0.027 0.000 0.815 87 A HN 0.500 nan 8.150 nan 0.000 0.443 88 A N -0.096 122.735 122.820 0.019 0.000 1.969 88 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 88 A C 2.072 179.659 177.584 0.006 0.000 1.169 88 A CA 1.651 53.697 52.037 0.015 0.000 0.635 88 A CB -0.362 18.651 19.000 0.022 0.000 0.810 88 A HN 0.533 nan 8.150 nan 0.000 0.445 89 K N -0.293 120.109 120.400 0.003 0.000 2.057 89 K HA -0.050 4.267 4.320 -0.005 0.000 0.207 89 K C 1.749 178.343 176.600 -0.009 0.000 1.049 89 K CA 1.196 57.480 56.287 -0.005 0.000 0.931 89 K CB -0.246 32.250 32.500 -0.007 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 A N 0.753 123.570 122.820 -0.006 0.000 2.302 90 A HA 0.077 4.394 4.320 -0.005 0.000 0.219 90 A C 0.414 177.994 177.584 -0.006 0.000 1.243 90 A CA 0.049 52.082 52.037 -0.007 0.000 0.856 90 A CB 0.103 19.100 19.000 -0.005 0.000 0.893 90 A HN 0.121 nan 8.150 nan 0.000 0.491 91 S N -1.743 113.955 115.700 -0.004 0.000 2.564 91 S HA 0.462 4.929 4.470 -0.005 0.000 0.274 91 S C 0.742 175.340 174.600 -0.003 0.000 1.124 91 S CA 0.320 58.519 58.200 -0.002 0.000 0.869 91 S CB 1.448 64.650 63.200 0.003 0.000 1.105 91 S HN 0.532 nan 8.310 nan 0.000 0.472 92 T N -0.748 113.806 114.554 -0.000 0.000 3.054 92 T HA 0.242 4.589 4.350 -0.005 0.000 0.255 92 T C 0.103 174.809 174.700 0.011 0.000 1.035 92 T CA -0.121 61.981 62.100 0.003 0.000 0.941 92 T CB -0.159 68.712 68.868 0.005 0.000 1.026 92 T HN 0.475 nan 8.240 nan 0.000 0.533 93 D N 2.929 123.334 120.400 0.009 0.000 2.339 93 D HA 0.227 4.864 4.640 -0.005 0.000 0.256 93 D C -1.711 174.594 176.300 0.010 0.000 1.214 93 D CA -2.387 51.619 54.000 0.010 0.000 0.877 93 D CB 1.861 42.665 40.800 0.007 0.000 1.111 93 D HN 0.010 nan 8.370 nan 0.000 0.478 94 P HA -0.123 nan 4.420 nan 0.000 0.220 94 P C 0.884 178.187 177.300 0.005 0.000 1.144 94 P CA 1.112 64.219 63.100 0.011 0.000 0.800 94 P CB 0.227 31.935 31.700 0.013 0.000 0.772 95 A N -0.325 122.496 122.820 0.002 0.000 1.972 95 A HA -0.198 4.120 4.320 -0.005 0.000 0.219 95 A C 2.245 179.825 177.584 -0.007 0.000 1.169 95 A CA 2.406 54.439 52.037 -0.006 0.000 0.635 95 A CB -1.889 17.108 19.000 -0.005 0.000 0.810 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 T N -2.906 111.649 114.554 0.002 0.000 2.857 96 T HA 0.046 4.393 4.350 -0.005 0.000 0.266 96 T C 1.914 176.621 174.700 0.012 0.000 1.048 96 T CA 1.500 63.605 62.100 0.009 0.000 1.139 96 T CB -0.862 68.014 68.868 0.014 0.000 0.874 96 T HN 0.380 nan 8.240 nan 0.000 0.455 97 G N 0.856 109.663 108.800 0.011 0.000 2.408 97 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.217 97 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.217 97 G C 1.631 176.536 174.900 0.007 0.000 1.150 97 G CA 0.917 46.026 45.100 0.015 0.000 0.776 97 G HN 0.552 nan 8.290 nan 0.000 0.542 98 Q N 0.608 120.404 119.800 -0.006 0.000 2.079 98 Q HA -0.008 4.330 4.340 -0.005 0.000 0.200 98 Q C 2.369 178.336 176.000 -0.054 0.000 0.974 98 Q CA 1.825 57.614 55.803 -0.023 0.000 0.840 98 Q CB -0.309 28.413 28.738 -0.026 0.000 0.898 98 Q HN 0.509 nan 8.270 nan 0.000 0.430 99 K N -0.818 119.542 120.400 -0.066 0.000 2.057 99 K HA -0.139 4.179 4.320 -0.005 0.000 0.207 99 K C 1.866 178.389 176.600 -0.129 0.000 1.049 99 K CA 1.234 57.431 56.287 -0.149 0.000 0.931 99 K CB -0.296 32.147 32.500 -0.095 0.000 0.714 99 K HN 0.276 nan 8.250 nan 0.000 0.440 100 A N 1.206 124.036 122.820 0.017 0.000 1.877 100 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 100 A C 2.103 179.735 177.584 0.081 0.000 1.186 100 A CA 1.266 53.369 52.037 0.111 0.000 0.620 100 A CB -0.632 18.422 19.000 0.091 0.000 0.822 100 A HN 0.314 nan 8.150 nan 0.000 0.443 101 L N -0.338 120.902 121.223 0.029 0.000 2.079 101 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 101 L C 2.044 178.922 176.870 0.013 0.000 1.081 101 L CA 1.498 56.354 54.840 0.027 0.000 0.752 101 L CB -0.611 41.455 42.059 0.012 0.000 0.896 101 L HN 0.342 nan 8.230 nan 0.000 0.433 102 D N -1.007 119.360 120.400 -0.055 0.000 2.144 102 D HA -0.195 4.442 4.640 -0.005 0.000 0.200 102 D C 2.074 178.351 176.300 -0.039 0.000 0.978 102 D CA 1.349 55.294 54.000 -0.093 0.000 0.833 102 D CB -0.174 40.504 40.800 -0.203 0.000 0.961 102 D HN 0.281 nan 8.370 nan 0.000 0.470 103 Y N 0.962 121.276 120.300 0.024 0.000 2.242 103 Y HA -0.006 4.543 4.550 -0.003 0.000 0.291 103 Y C 2.439 178.358 175.900 0.032 0.000 1.137 103 Y CA 0.078 58.193 58.100 0.025 0.000 1.181 103 Y CB -0.580 37.892 38.460 0.020 0.000 0.989 103 Y HN -0.031 nan 8.280 nan 0.000 0.527 104 I N -0.624 120.062 120.570 0.192 0.000 2.286 104 I HA -0.332 3.835 4.170 -0.005 0.000 0.248 104 I C 2.515 178.693 176.117 0.101 0.000 1.115 104 I CA 1.229 62.603 61.300 0.124 0.000 1.392 104 I CB -0.571 37.483 38.000 0.090 0.000 1.065 104 I HN 0.157 nan 8.210 nan 0.000 0.418 105 A N 0.030 122.904 122.820 0.090 0.000 1.933 105 A HA -0.244 4.073 4.320 -0.005 0.000 0.218 105 A C 2.255 179.899 177.584 0.100 0.000 1.175 105 A CA 1.456 53.543 52.037 0.084 0.000 0.628 105 A CB -0.513 18.521 19.000 0.058 0.000 0.814 105 A HN 0.463 nan 8.150 nan 0.000 0.444 106 Q N -0.638 119.228 119.800 0.109 0.000 2.079 106 Q HA -0.084 4.254 4.340 -0.005 0.000 0.200 106 Q C 2.013 178.068 176.000 0.093 0.000 0.974 106 Q CA 1.470 57.338 55.803 0.108 0.000 0.840 106 Q CB -0.269 28.554 28.738 0.142 0.000 0.898 106 Q HN 0.751 nan 8.270 nan 0.000 0.430 107 I N 0.928 121.560 120.570 0.103 0.000 2.315 107 I HA -0.265 3.902 4.170 -0.005 0.000 0.248 107 I C 2.293 178.489 176.117 0.132 0.000 1.117 107 I CA 1.049 62.411 61.300 0.103 0.000 1.404 107 I CB -0.341 37.736 38.000 0.128 0.000 1.071 107 I HN 0.292 nan 8.210 nan 0.000 0.419 108 D N 1.421 121.891 120.400 0.117 0.000 2.117 108 D HA -0.262 4.375 4.640 -0.005 0.000 0.197 108 D C 2.136 178.599 176.300 0.272 0.000 0.987 108 D CA 1.419 55.509 54.000 0.150 0.000 0.829 108 D CB 0.104 41.007 40.800 0.171 0.000 0.961 108 D HN 0.269 nan 8.370 nan 0.000 0.460 109 K N 0.362 120.889 120.400 0.211 0.000 2.026 109 K HA -0.129 4.188 4.320 -0.005 0.000 0.208 109 K C 2.517 179.204 176.600 0.145 0.000 1.048 109 K CA 0.949 57.360 56.287 0.206 0.000 0.929 109 K CB -0.124 32.457 32.500 0.135 0.000 0.713 109 K HN 0.175 nan 8.250 nan 0.000 0.439 110 I N 0.557 121.145 120.570 0.030 0.000 2.226 110 I HA -0.254 3.913 4.170 -0.005 0.000 0.245 110 I C 2.228 178.289 176.117 -0.093 0.000 1.100 110 I CA 0.990 62.172 61.300 -0.197 0.000 1.374 110 I CB -0.312 37.412 38.000 -0.461 0.000 1.057 110 I HN 0.193 nan 8.210 nan 0.000 0.413 111 F N 1.071 120.965 119.950 -0.095 0.000 2.069 111 F HA -0.268 4.256 4.527 -0.006 0.000 0.298 111 F C 2.084 177.670 175.800 -0.356 0.000 1.113 111 F CA 1.750 59.582 58.000 -0.280 0.000 1.214 111 F CB -0.624 38.025 39.000 -0.584 0.000 0.978 111 F HN -0.011 nan 8.300 nan 0.000 0.474 112 W N 0.858 122.157 121.300 -0.002 0.000 2.425 112 W HA -0.071 4.588 4.660 -0.002 0.000 0.277 112 W C 2.375 178.827 176.519 -0.112 0.000 1.231 112 W CA 1.047 58.334 57.345 -0.097 0.000 1.248 112 W CB -0.378 29.119 29.460 0.062 0.000 1.117 112 W HN 0.106 nan 8.180 nan 0.000 0.568 113 E N -0.424 119.847 120.200 0.118 0.000 2.072 113 E HA -0.185 4.162 4.350 -0.005 0.000 0.191 113 E C 2.252 178.886 176.600 0.056 0.000 0.985 113 E CA 1.912 58.379 56.400 0.113 0.000 0.801 113 E CB -0.313 29.482 29.700 0.159 0.000 0.750 113 E HN 0.262 nan 8.360 nan 0.000 0.452 114 T N -0.683 113.834 114.554 -0.062 0.000 2.995 114 T HA -0.010 4.337 4.350 -0.005 0.000 0.269 114 T C 1.669 176.302 174.700 -0.112 0.000 1.091 114 T CA 0.481 62.527 62.100 -0.090 0.000 1.128 114 T CB 0.106 68.760 68.868 -0.356 0.000 0.891 114 T HN -0.114 nan 8.240 nan 0.000 0.492 115 K N 1.480 121.755 120.400 -0.207 0.000 2.167 115 K HA 0.052 4.369 4.320 -0.005 0.000 0.203 115 K C 2.450 179.059 176.600 0.015 0.000 1.052 115 K CA 0.932 57.129 56.287 -0.150 0.000 0.956 115 K CB -0.240 32.115 32.500 -0.241 0.000 0.735 115 K HN 0.563 nan 8.250 nan 0.000 0.451 116 K N 1.315 121.749 120.400 0.057 0.000 2.062 116 K HA 0.013 4.330 4.320 -0.005 0.000 0.205 116 K C 1.048 177.679 176.600 0.051 0.000 1.051 116 K CA 0.683 57.012 56.287 0.069 0.000 0.941 116 K CB -0.194 32.353 32.500 0.079 0.000 0.719 116 K HN -0.062 nan 8.250 nan 0.000 0.440 117 A N 0.000 122.851 122.820 0.052 0.000 2.254 117 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 117 A CA 0.000 52.067 52.037 0.050 0.000 0.836 117 A CB 0.000 19.040 19.000 0.066 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486