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 1q0m_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 0.000 175.286 175.328 -0.070 0.000 0.993 1 H CA 0.000 55.840 56.048 -0.347 0.000 1.023 1 H CB 0.000 29.644 29.762 -0.196 0.000 1.292 2 C N -0.263 118.802 119.300 -0.392 0.000 2.791 2 C HA 0.319 4.779 4.460 -0.000 0.000 0.270 2 C C 0.914 175.865 174.990 -0.065 0.000 1.257 2 C CA 0.459 59.357 59.018 -0.201 0.000 1.699 2 C CB -0.191 27.374 27.740 -0.291 0.000 1.904 2 C HN 0.551 nan 8.230 nan 0.000 0.603 3 D N -0.716 119.663 120.400 -0.034 0.000 3.068 3 D HA -0.162 4.477 4.640 -0.000 0.000 0.218 3 D C 0.580 176.882 176.300 0.003 0.000 1.145 3 D CA 0.907 54.923 54.000 0.026 0.000 0.896 3 D CB -1.372 39.460 40.800 0.053 0.000 1.105 3 D HN 0.520 nan 8.370 nan 0.000 0.423 4 L N 0.646 121.848 121.223 -0.035 0.000 2.027 4 L HA 0.186 4.526 4.340 -0.000 0.000 0.206 4 L C -1.017 175.850 176.870 -0.005 0.000 1.074 4 L CA 1.412 56.236 54.840 -0.027 0.000 0.745 4 L CB -1.174 40.854 42.059 -0.051 0.000 0.898 4 L HN 0.165 nan 8.230 nan 0.000 0.433 5 P HA 0.157 nan 4.420 nan 0.000 0.279 5 P C 0.328 177.600 177.300 -0.048 0.000 1.252 5 P CA -0.117 62.979 63.100 -0.007 0.000 0.811 5 P CB 1.385 33.123 31.700 0.063 0.000 1.035 6 C N -2.130 117.095 119.300 -0.125 0.000 2.735 6 C HA 0.528 4.988 4.460 -0.000 0.000 0.271 6 C C 1.586 176.518 174.990 -0.096 0.000 1.281 6 C CA 0.404 59.342 59.018 -0.133 0.000 1.719 6 C CB -1.110 26.497 27.740 -0.222 0.000 2.024 6 C HN 0.814 nan 8.230 nan 0.000 0.566 7 G N 0.790 109.538 108.800 -0.087 0.000 2.162 7 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.260 7 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.260 7 G C -0.124 174.778 174.900 0.003 0.000 0.976 7 G CA 0.364 45.487 45.100 0.038 0.000 0.655 7 G HN 0.915 nan 8.290 nan 0.000 0.533 8 V N 0.782 120.574 119.914 -0.203 0.000 2.357 8 V HA 0.723 4.843 4.120 -0.000 0.000 0.284 8 V C -0.454 175.500 176.094 -0.234 0.000 1.018 8 V CA -0.731 61.509 62.300 -0.099 0.000 0.841 8 V CB 0.899 32.713 31.823 -0.015 0.000 0.991 8 V HN 0.270 nan 8.190 nan 0.000 0.437 9 Y N 2.167 122.484 120.300 0.028 0.000 2.524 9 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 9 Y C -0.334 175.298 175.900 -0.447 0.000 1.005 9 Y CA -1.047 56.927 58.100 -0.210 0.000 1.025 9 Y CB 2.371 40.618 38.460 -0.355 0.000 1.275 9 Y HN 0.533 nan 8.280 nan 0.000 0.460 10 D N 2.384 122.489 120.400 -0.491 0.000 2.548 10 D HA 0.254 4.894 4.640 -0.000 0.000 0.214 10 D C -2.562 173.402 176.300 -0.560 0.000 1.345 10 D CA -1.745 51.937 54.000 -0.530 0.000 0.945 10 D CB 2.588 43.302 40.800 -0.143 0.000 1.499 10 D HN 0.136 nan 8.370 nan 0.000 0.579 11 P HA -0.015 nan 4.420 nan 0.000 0.229 11 P C 1.043 178.215 177.300 -0.212 0.000 1.150 11 P CA 0.738 63.582 63.100 -0.427 0.000 0.765 11 P CB 0.314 31.785 31.700 -0.382 0.000 0.783 12 A N -0.215 122.512 122.820 -0.155 0.000 1.978 12 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 12 A C 2.180 179.666 177.584 -0.164 0.000 1.170 12 A CA 1.444 53.425 52.037 -0.092 0.000 0.636 12 A CB -0.965 18.011 19.000 -0.040 0.000 0.810 12 A HN 0.236 nan 8.150 nan 0.000 0.448 13 Q N -0.624 118.992 119.800 -0.306 0.000 2.050 13 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 13 Q C 2.470 178.259 176.000 -0.350 0.000 0.980 13 Q CA 1.510 57.011 55.803 -0.503 0.000 0.840 13 Q CB -0.394 27.745 28.738 -0.998 0.000 0.898 13 Q HN 0.690 nan 8.270 nan 0.000 0.424 14 A N 1.356 124.052 122.820 -0.207 0.000 1.898 14 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 14 A C 2.067 179.664 177.584 0.021 0.000 1.181 14 A CA 1.437 53.489 52.037 0.026 0.000 0.620 14 A CB -0.522 18.502 19.000 0.039 0.000 0.819 14 A HN 0.250 nan 8.150 nan 0.000 0.442 15 R N -0.102 120.387 120.500 -0.018 0.000 2.083 15 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 15 R C 1.918 178.222 176.300 0.008 0.000 1.137 15 R CA 1.917 58.020 56.100 0.005 0.000 0.951 15 R CB -0.445 29.857 30.300 0.002 0.000 0.851 15 R HN 0.531 nan 8.270 nan 0.000 0.434 16 I N 1.019 121.582 120.570 -0.012 0.000 2.226 16 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 16 I C 2.189 178.320 176.117 0.023 0.000 1.100 16 I CA 1.167 62.466 61.300 -0.001 0.000 1.374 16 I CB -0.294 37.694 38.000 -0.021 0.000 1.057 16 I HN 0.235 nan 8.210 nan 0.000 0.413 17 E N 0.964 121.192 120.200 0.046 0.000 2.106 17 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 17 E C 2.357 178.989 176.600 0.053 0.000 0.984 17 E CA 1.366 57.807 56.400 0.069 0.000 0.806 17 E CB -0.291 29.487 29.700 0.129 0.000 0.750 17 E HN 0.487 nan 8.360 nan 0.000 0.458 18 A N 1.426 124.278 122.820 0.053 0.000 1.972 18 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 18 A C 2.004 179.609 177.584 0.034 0.000 1.169 18 A CA 1.376 53.440 52.037 0.045 0.000 0.635 18 A CB -0.395 18.634 19.000 0.050 0.000 0.810 18 A HN 0.202 nan 8.150 nan 0.000 0.446 19 E N -0.271 119.947 120.200 0.029 0.000 2.150 19 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 19 E C 2.198 178.813 176.600 0.025 0.000 0.985 19 E CA 1.134 57.549 56.400 0.024 0.000 0.814 19 E CB -0.113 29.598 29.700 0.019 0.000 0.752 19 E HN 0.565 nan 8.360 nan 0.000 0.466 20 S N 0.342 116.058 115.700 0.027 0.000 2.368 20 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 20 S C 2.182 176.796 174.600 0.024 0.000 1.029 20 S CA 0.639 58.855 58.200 0.026 0.000 0.988 20 S CB -0.053 63.164 63.200 0.027 0.000 0.838 20 S HN 0.060 nan 8.310 nan 0.000 0.462 21 V N 2.030 121.959 119.914 0.024 0.000 2.255 21 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 21 V C 2.421 178.527 176.094 0.019 0.000 1.051 21 V CA 1.934 64.246 62.300 0.019 0.000 1.018 21 V CB -0.501 31.335 31.823 0.022 0.000 0.641 21 V HN 0.444 nan 8.190 nan 0.000 0.445 22 K N -0.024 120.389 120.400 0.023 0.000 2.097 22 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 22 K C 2.196 178.812 176.600 0.027 0.000 1.050 22 K CA 1.379 57.680 56.287 0.023 0.000 0.938 22 K CB -0.299 32.213 32.500 0.021 0.000 0.718 22 K HN 0.423 nan 8.250 nan 0.000 0.442 23 A N 1.329 124.166 122.820 0.029 0.000 1.933 23 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 23 A C 2.037 179.652 177.584 0.051 0.000 1.175 23 A CA 1.391 53.451 52.037 0.037 0.000 0.628 23 A CB -0.510 18.511 19.000 0.036 0.000 0.814 23 A HN 0.343 nan 8.150 nan 0.000 0.444 24 I N -0.694 119.900 120.570 0.041 0.000 2.252 24 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 24 I C 2.739 178.883 176.117 0.044 0.000 1.102 24 I CA 1.363 62.688 61.300 0.041 0.000 1.385 24 I CB -0.405 37.594 38.000 -0.001 0.000 1.064 24 I HN 0.435 nan 8.210 nan 0.000 0.414 25 Q N 0.530 120.348 119.800 0.031 0.000 2.124 25 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 25 Q C 2.035 178.066 176.000 0.052 0.000 0.977 25 Q CA 1.490 57.312 55.803 0.031 0.000 0.850 25 Q CB -0.119 28.632 28.738 0.022 0.000 0.901 25 Q HN 0.558 nan 8.270 nan 0.000 0.429 26 E N 0.789 121.022 120.200 0.054 0.000 2.106 26 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 26 E C 1.845 178.495 176.600 0.084 0.000 0.984 26 E CA 0.799 57.232 56.400 0.056 0.000 0.806 26 E CB 0.059 29.785 29.700 0.043 0.000 0.750 26 E HN 0.241 nan 8.360 nan 0.000 0.458 27 K N 0.291 120.765 120.400 0.124 0.000 2.148 27 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 27 K C 2.065 178.851 176.600 0.311 0.000 1.050 27 K CA 0.986 57.392 56.287 0.198 0.000 0.942 27 K CB -0.044 32.638 32.500 0.303 0.000 0.724 27 K HN 0.137 nan 8.250 nan 0.000 0.446 28 M N 0.162 119.923 119.600 0.269 0.000 2.296 28 M HA -0.098 4.381 4.480 -0.000 0.000 0.265 28 M C 2.144 178.548 176.300 0.173 0.000 1.064 28 M CA 1.152 56.610 55.300 0.262 0.000 1.109 28 M CB -0.121 32.533 32.600 0.090 0.000 1.396 28 M HN 0.150 nan 8.290 nan 0.000 0.430 29 A N -0.170 122.717 122.820 0.113 0.000 2.119 29 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 29 A C 2.054 179.671 177.584 0.055 0.000 1.152 29 A CA 1.274 53.352 52.037 0.069 0.000 0.708 29 A CB -0.397 18.632 19.000 0.048 0.000 0.805 29 A HN 0.452 nan 8.150 nan 0.000 0.460 30 A N -0.977 121.877 122.820 0.056 0.000 2.348 30 A HA 0.317 4.637 4.320 -0.000 0.000 0.224 30 A C 0.432 178.000 177.584 -0.027 0.000 1.227 30 A CA 0.112 52.155 52.037 0.009 0.000 0.885 30 A CB -0.021 18.974 19.000 -0.010 0.000 0.933 30 A HN 0.336 nan 8.150 nan 0.000 0.506 31 N N 0.562 119.268 118.700 0.009 0.000 2.599 31 N HA 0.155 4.895 4.740 -0.000 0.000 0.283 31 N C -1.277 174.306 175.510 0.123 0.000 1.160 31 N CA -0.162 52.866 53.050 -0.037 0.000 0.869 31 N CB 1.465 39.731 38.487 -0.370 0.000 1.448 31 N HN 0.152 nan 8.380 nan 0.000 0.535 32 D N 0.866 121.316 120.400 0.083 0.000 2.325 32 D HA 0.052 4.692 4.640 -0.000 0.000 0.225 32 D C 0.003 176.368 176.300 0.110 0.000 1.096 32 D CA -0.225 53.835 54.000 0.101 0.000 0.844 32 D CB -0.153 40.681 40.800 0.057 0.000 0.925 32 D HN 0.537 nan 8.370 nan 0.000 0.513 33 D N 0.068 120.547 120.400 0.131 0.000 2.493 33 D HA -0.073 4.566 4.640 -0.000 0.000 0.240 33 D C 1.322 177.720 176.300 0.163 0.000 1.142 33 D CA -0.337 53.748 54.000 0.141 0.000 0.872 33 D CB 0.700 41.589 40.800 0.148 0.000 1.173 33 D HN -0.006 nan 8.370 nan 0.000 0.467 34 L N 4.738 126.021 121.223 0.099 0.000 1.990 34 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 34 L C 1.561 178.398 176.870 -0.055 0.000 1.072 34 L CA 2.064 56.900 54.840 -0.007 0.000 0.755 34 L CB -0.890 41.110 42.059 -0.097 0.000 0.889 34 L HN 0.677 nan 8.230 nan 0.000 0.432 35 H N -2.105 117.008 119.070 0.073 0.000 2.423 35 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 35 H C 1.722 177.102 175.328 0.087 0.000 1.075 35 H CA 1.968 58.055 56.048 0.064 0.000 1.342 35 H CB -0.354 29.446 29.762 0.063 0.000 1.395 35 H HN 0.458 nan 8.280 nan 0.000 0.530 36 F N 1.505 121.517 119.950 0.103 0.000 2.146 36 F HA -0.175 4.351 4.527 -0.000 0.000 0.298 36 F C 2.091 177.909 175.800 0.028 0.000 1.096 36 F CA 1.117 59.151 58.000 0.058 0.000 1.275 36 F CB -0.056 38.970 39.000 0.044 0.000 1.008 36 F HN 0.028 nan 8.300 nan 0.000 0.480 37 Q N 0.618 120.398 119.800 -0.032 0.000 2.124 37 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 37 Q C 2.503 178.399 176.000 -0.173 0.000 0.977 37 Q CA 2.003 57.726 55.803 -0.133 0.000 0.850 37 Q CB -0.552 28.176 28.738 -0.016 0.000 0.901 37 Q HN 0.529 nan 8.270 nan 0.000 0.429 38 I N 0.244 120.740 120.570 -0.123 0.000 2.163 38 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 38 I C 2.518 178.561 176.117 -0.124 0.000 1.081 38 I CA 1.128 62.362 61.300 -0.109 0.000 1.353 38 I CB -0.265 37.680 38.000 -0.093 0.000 1.054 38 I HN 0.147 nan 8.210 nan 0.000 0.407 39 R N 0.844 121.263 120.500 -0.134 0.000 2.081 39 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 39 R C 2.454 178.621 176.300 -0.221 0.000 1.131 39 R CA 1.525 57.543 56.100 -0.137 0.000 0.960 39 R CB -0.547 29.699 30.300 -0.090 0.000 0.856 39 R HN 0.376 nan 8.270 nan 0.000 0.436 40 A N 0.497 123.069 122.820 -0.413 0.000 1.933 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 40 A C 2.171 179.629 177.584 -0.210 0.000 1.175 40 A CA 1.905 53.701 52.037 -0.403 0.000 0.628 40 A CB -0.721 17.889 19.000 -0.651 0.000 0.814 40 A HN 0.274 nan 8.150 nan 0.000 0.444 41 T N -0.418 114.031 114.554 -0.175 0.000 2.737 41 T HA -0.096 4.253 4.350 -0.000 0.000 0.265 41 T C 1.904 176.556 174.700 -0.080 0.000 1.038 41 T CA 1.501 63.538 62.100 -0.105 0.000 1.144 41 T CB -0.415 68.400 68.868 -0.088 0.000 0.866 41 T HN 0.156 nan 8.240 nan 0.000 0.434 42 V N 1.514 121.379 119.914 -0.081 0.000 2.287 42 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 42 V C 2.385 178.449 176.094 -0.050 0.000 1.053 42 V CA 1.583 63.849 62.300 -0.057 0.000 1.027 42 V CB -0.592 31.201 31.823 -0.050 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.196 120.337 120.570 -0.061 0.000 2.315 43 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 43 I C 2.549 178.644 176.117 -0.036 0.000 1.117 43 I CA 1.696 62.969 61.300 -0.045 0.000 1.404 43 I CB -0.416 37.554 38.000 -0.049 0.000 1.071 43 I HN 0.289 nan 8.210 nan 0.000 0.419 44 K N 1.275 121.646 120.400 -0.048 0.000 2.097 44 K HA -0.268 4.052 4.320 -0.000 0.000 0.206 44 K C 2.030 178.616 176.600 -0.022 0.000 1.049 44 K CA 1.726 57.994 56.287 -0.031 0.000 0.933 44 K CB 0.012 32.488 32.500 -0.039 0.000 0.717 44 K HN 0.084 nan 8.250 nan 0.000 0.442 45 E N 0.806 120.989 120.200 -0.028 0.000 2.077 45 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 45 E C 1.975 178.564 176.600 -0.018 0.000 0.989 45 E CA 1.740 58.127 56.400 -0.023 0.000 0.800 45 E CB 0.051 29.735 29.700 -0.027 0.000 0.746 45 E HN 0.414 nan 8.360 nan 0.000 0.452 46 Q N -0.604 119.184 119.800 -0.020 0.000 2.046 46 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 46 Q C 2.148 178.142 176.000 -0.010 0.000 0.975 46 Q CA 1.179 56.971 55.803 -0.018 0.000 0.836 46 Q CB -0.046 28.681 28.738 -0.018 0.000 0.896 46 Q HN 0.087 nan 8.270 nan 0.000 0.428 47 R N 0.479 120.979 120.500 -0.001 0.000 2.090 47 R HA 0.019 4.359 4.340 -0.000 0.000 0.228 47 R C 2.052 178.365 176.300 0.021 0.000 1.110 47 R CA 1.225 57.334 56.100 0.015 0.000 0.973 47 R CB -1.093 29.219 30.300 0.019 0.000 0.869 47 R HN 0.271 nan 8.270 nan 0.000 0.440 48 A N 1.215 124.042 122.820 0.012 0.000 1.930 48 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 48 A C 2.169 179.760 177.584 0.012 0.000 1.175 48 A CA 1.635 53.681 52.037 0.016 0.000 0.627 48 A CB -0.302 18.703 19.000 0.008 0.000 0.815 48 A HN 0.291 nan 8.150 nan 0.000 0.443 49 E N 0.298 120.498 120.200 -0.001 0.000 2.077 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 49 E C 1.802 178.395 176.600 -0.011 0.000 0.989 49 E CA 1.222 57.617 56.400 -0.008 0.000 0.800 49 E CB -0.417 29.270 29.700 -0.022 0.000 0.746 49 E HN 0.585 nan 8.360 nan 0.000 0.452 50 L N -0.145 121.063 121.223 -0.025 0.000 2.083 50 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 50 L C 2.502 179.338 176.870 -0.057 0.000 1.083 50 L CA 1.079 55.873 54.840 -0.078 0.000 0.752 50 L CB -0.573 41.468 42.059 -0.030 0.000 0.899 50 L HN 0.241 nan 8.230 nan 0.000 0.433 51 A N 0.169 123.025 122.820 0.060 0.000 1.902 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 51 A C 2.311 179.942 177.584 0.079 0.000 1.181 51 A CA 1.707 53.816 52.037 0.121 0.000 0.623 51 A CB -0.329 18.725 19.000 0.089 0.000 0.818 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 K N -1.463 118.961 120.400 0.041 0.000 2.057 52 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 52 K C 2.093 178.713 176.600 0.034 0.000 1.049 52 K CA 1.616 57.919 56.287 0.028 0.000 0.931 52 K CB -0.363 32.144 32.500 0.013 0.000 0.714 52 K HN 0.736 nan 8.250 nan 0.000 0.440 53 H N 0.839 119.863 119.070 -0.078 0.000 2.319 53 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 53 H C 2.004 177.306 175.328 -0.043 0.000 1.092 53 H CA 1.899 57.889 56.048 -0.097 0.000 1.302 53 H CB -0.046 29.591 29.762 -0.208 0.000 1.373 53 H HN 0.257 nan 8.280 nan 0.000 0.497 54 H N -0.004 119.033 119.070 -0.054 0.000 2.352 54 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 54 H C 2.622 177.899 175.328 -0.085 0.000 1.097 54 H CA 1.560 57.542 56.048 -0.110 0.000 1.311 54 H CB -0.365 29.371 29.762 -0.043 0.000 1.377 54 H HN 0.375 nan 8.280 nan 0.000 0.504 55 L N 0.377 121.653 121.223 0.088 0.000 2.093 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 55 L C 2.141 179.088 176.870 0.129 0.000 1.085 55 L CA 0.994 55.887 54.840 0.088 0.000 0.755 55 L CB -0.266 41.832 42.059 0.066 0.000 0.904 55 L HN 0.104 nan 8.230 nan 0.000 0.435 56 D N -0.208 120.234 120.400 0.071 0.000 2.144 56 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 56 D C 2.322 178.757 176.300 0.226 0.000 0.984 56 D CA 1.040 55.131 54.000 0.152 0.000 0.834 56 D CB -0.151 40.694 40.800 0.076 0.000 0.955 56 D HN 0.091 nan 8.370 nan 0.000 0.465 57 V N 0.942 120.887 119.914 0.051 0.000 2.343 57 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 57 V C 2.628 178.823 176.094 0.168 0.000 1.051 57 V CA 1.069 63.423 62.300 0.089 0.000 1.036 57 V CB -0.397 31.432 31.823 0.011 0.000 0.654 57 V HN 0.200 nan 8.190 nan 0.000 0.451 58 L N -1.613 119.684 121.223 0.123 0.000 2.017 58 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 58 L C 2.320 179.315 176.870 0.207 0.000 1.073 58 L CA 2.257 57.095 54.840 -0.003 0.000 0.745 58 L CB -0.569 41.451 42.059 -0.065 0.000 0.894 58 L HN 0.535 nan 8.230 nan 0.000 0.432 59 W N 1.075 122.523 121.300 0.246 0.000 2.355 59 W HA -0.255 4.404 4.660 -0.000 0.000 0.309 59 W C 2.953 179.689 176.519 0.361 0.000 1.206 59 W CA 2.092 59.688 57.345 0.418 0.000 1.284 59 W CB -0.240 29.405 29.460 0.309 0.000 1.145 59 W HN 0.236 nan 8.180 nan 0.000 0.502 60 S N -1.050 114.817 115.700 0.278 0.000 2.425 60 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 60 S C 1.276 175.886 174.600 0.017 0.000 1.024 60 S CA 1.423 59.630 58.200 0.012 0.000 0.951 60 S CB -0.381 62.937 63.200 0.197 0.000 0.796 60 S HN 0.195 nan 8.310 nan 0.000 0.498 61 D N -0.285 120.166 120.400 0.083 0.000 2.490 61 D HA 0.166 4.806 4.640 -0.000 0.000 0.244 61 D C 1.572 177.848 176.300 -0.040 0.000 0.979 61 D CA 0.696 54.753 54.000 0.094 0.000 0.924 61 D CB -0.520 40.438 40.800 0.265 0.000 1.075 61 D HN 0.446 nan 8.370 nan 0.000 0.488 62 Y N 0.783 120.820 120.300 -0.439 0.000 2.153 62 Y HA 0.102 4.652 4.550 -0.000 0.000 0.289 62 Y C 0.178 175.815 175.900 -0.439 0.000 1.119 62 Y CA 0.478 58.087 58.100 -0.819 0.000 1.116 62 Y CB -0.278 37.267 38.460 -1.525 0.000 1.004 62 Y HN -0.281 nan 8.280 nan 0.000 0.501 63 F N 2.994 122.721 119.950 -0.372 0.000 2.538 63 F HA 0.244 4.771 4.527 -0.000 0.000 0.371 63 F C 0.330 175.957 175.800 -0.288 0.000 1.087 63 F CA 0.023 57.767 58.000 -0.427 0.000 1.250 63 F CB 0.292 38.930 39.000 -0.603 0.000 1.110 63 F HN -0.038 nan 8.300 nan 0.000 0.570 64 K N 4.291 124.669 120.400 -0.036 0.000 2.346 64 K HA 0.365 4.685 4.320 -0.000 0.000 0.238 64 K C -1.910 174.643 176.600 -0.080 0.000 1.039 64 K CA -1.735 54.480 56.287 -0.119 0.000 0.861 64 K CB 1.345 33.682 32.500 -0.271 0.000 1.278 64 K HN 0.095 nan 8.250 nan 0.000 0.460 65 P HA -0.187 nan 4.420 nan 0.000 0.217 65 P C -1.772 175.528 177.300 0.001 0.000 1.158 65 P CA 1.849 65.019 63.100 0.116 0.000 0.887 65 P CB -0.660 31.062 31.700 0.037 0.000 0.792 66 P HA -0.183 nan 4.420 nan 0.000 0.217 66 P C 1.146 178.377 177.300 -0.116 0.000 1.148 66 P CA 1.589 64.584 63.100 -0.174 0.000 0.828 66 P CB -0.522 31.011 31.700 -0.278 0.000 0.783 67 H N -2.741 116.263 119.070 -0.110 0.000 2.363 67 H HA -0.027 4.528 4.556 -0.000 0.000 0.301 67 H C 1.558 176.774 175.328 -0.185 0.000 1.074 67 H CA 0.740 56.695 56.048 -0.156 0.000 1.354 67 H CB -0.599 28.964 29.762 -0.332 0.000 1.397 67 H HN 0.082 nan 8.280 nan 0.000 0.516 68 F N 1.279 121.238 119.950 0.015 0.000 2.293 68 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 68 F C 2.128 177.928 175.800 0.000 0.000 1.086 68 F CA 0.955 58.905 58.000 -0.083 0.000 1.375 68 F CB -0.164 38.723 39.000 -0.188 0.000 1.045 68 F HN 0.217 nan 8.300 nan 0.000 0.516 69 E N -0.525 119.769 120.200 0.157 0.000 2.076 69 E HA -0.104 4.245 4.350 -0.000 0.000 0.190 69 E C 2.274 178.892 176.600 0.030 0.000 0.979 69 E CA 1.302 57.753 56.400 0.084 0.000 0.807 69 E CB -0.195 29.530 29.700 0.043 0.000 0.761 69 E HN 0.208 nan 8.360 nan 0.000 0.454 70 S N 0.012 115.721 115.700 0.015 0.000 2.406 70 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 70 S C 0.112 174.505 174.600 -0.344 0.000 1.020 70 S CA 0.799 58.917 58.200 -0.137 0.000 0.965 70 S CB 0.004 63.145 63.200 -0.099 0.000 0.798 70 S HN 0.209 nan 8.310 nan 0.000 0.488 71 Y N 1.515 121.806 120.300 -0.016 0.000 2.919 71 Y HA 0.322 4.872 4.550 -0.000 0.000 0.341 71 Y C -1.857 174.049 175.900 0.010 0.000 1.045 71 Y CA -2.602 55.483 58.100 -0.025 0.000 1.218 71 Y CB 0.749 39.153 38.460 -0.093 0.000 1.137 71 Y HN 0.097 nan 8.280 nan 0.000 0.577 72 P HA -0.189 nan 4.420 nan 0.000 0.222 72 P C 0.415 177.796 177.300 0.135 0.000 1.142 72 P CA 1.518 64.686 63.100 0.113 0.000 0.788 72 P CB 0.626 32.363 31.700 0.062 0.000 0.767 73 E N -1.114 119.166 120.200 0.134 0.000 2.476 73 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 73 E C 1.656 178.332 176.600 0.126 0.000 1.029 73 E CA -0.338 56.136 56.400 0.124 0.000 0.896 73 E CB -0.406 29.357 29.700 0.105 0.000 1.012 73 E HN 0.191 nan 8.360 nan 0.000 0.475 74 L N 1.085 122.387 121.223 0.132 0.000 2.017 74 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 74 L C 2.087 179.066 176.870 0.180 0.000 1.073 74 L CA 1.870 56.745 54.840 0.058 0.000 0.745 74 L CB -0.488 41.491 42.059 -0.133 0.000 0.894 74 L HN 0.161 nan 8.230 nan 0.000 0.432 75 H N -0.890 118.361 119.070 0.302 0.000 2.319 75 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 75 H C 2.101 177.473 175.328 0.073 0.000 1.092 75 H CA 2.065 58.262 56.048 0.248 0.000 1.302 75 H CB -0.522 29.305 29.762 0.108 0.000 1.373 75 H HN 0.361 nan 8.280 nan 0.000 0.497 76 T N 1.661 116.319 114.554 0.173 0.000 2.746 76 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 76 T C 2.211 176.888 174.700 -0.038 0.000 1.039 76 T CA 0.965 63.089 62.100 0.041 0.000 1.142 76 T CB -0.428 68.466 68.868 0.042 0.000 0.866 76 T HN 0.079 nan 8.240 nan 0.000 0.444 77 L N 1.529 122.751 121.223 -0.001 0.000 1.989 77 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 77 L C 2.421 179.218 176.870 -0.121 0.000 1.071 77 L CA 1.695 56.502 54.840 -0.054 0.000 0.749 77 L CB -0.853 41.227 42.059 0.034 0.000 0.890 77 L HN 0.094 nan 8.230 nan 0.000 0.431 78 V N 0.194 120.088 119.914 -0.032 0.000 2.358 78 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 78 V C 2.513 178.498 176.094 -0.182 0.000 1.047 78 V CA 1.977 64.246 62.300 -0.052 0.000 1.035 78 V CB -1.080 30.780 31.823 0.061 0.000 0.658 78 V HN 0.620 nan 8.190 nan 0.000 0.452 79 N N 0.240 118.813 118.700 -0.211 0.000 2.166 79 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 79 N C 1.876 177.239 175.510 -0.245 0.000 1.019 79 N CA 1.578 54.477 53.050 -0.252 0.000 0.856 79 N CB 0.077 38.435 38.487 -0.215 0.000 0.993 79 N HN 0.619 nan 8.380 nan 0.000 0.426 80 E N 0.265 120.275 120.200 -0.316 0.000 2.106 80 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 80 E C 1.982 178.267 176.600 -0.524 0.000 0.984 80 E CA 0.841 56.962 56.400 -0.466 0.000 0.806 80 E CB -0.053 29.193 29.700 -0.756 0.000 0.750 80 E HN 0.397 nan 8.360 nan 0.000 0.458 81 A N 1.212 123.754 122.820 -0.463 0.000 1.877 81 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 81 A C 2.557 180.093 177.584 -0.079 0.000 1.186 81 A CA 1.728 53.652 52.037 -0.189 0.000 0.620 81 A CB -0.888 18.082 19.000 -0.050 0.000 0.822 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N -2.148 117.699 119.914 -0.111 0.000 2.515 82 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 82 V C 1.988 178.040 176.094 -0.070 0.000 1.058 82 V CA 2.231 64.483 62.300 -0.079 0.000 1.064 82 V CB -0.881 30.875 31.823 -0.113 0.000 0.675 82 V HN 0.473 nan 8.190 nan 0.000 0.461 83 K N 1.026 121.368 120.400 -0.098 0.000 2.148 83 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 83 K C 2.400 178.985 176.600 -0.025 0.000 1.050 83 K CA 1.334 57.580 56.287 -0.069 0.000 0.942 83 K CB -0.430 32.018 32.500 -0.087 0.000 0.724 83 K HN 0.585 nan 8.250 nan 0.000 0.446 84 A N 1.185 124.002 122.820 -0.005 0.000 1.930 84 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 84 A C 2.036 179.652 177.584 0.053 0.000 1.175 84 A CA 1.141 53.221 52.037 0.071 0.000 0.627 84 A CB -0.467 18.653 19.000 0.200 0.000 0.815 84 A HN 0.151 nan 8.150 nan 0.000 0.443 85 L N -0.703 120.540 121.223 0.034 0.000 2.093 85 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 85 L C 2.784 179.661 176.870 0.011 0.000 1.085 85 L CA 1.242 56.099 54.840 0.027 0.000 0.755 85 L CB -0.298 41.775 42.059 0.023 0.000 0.904 85 L HN 0.297 nan 8.230 nan 0.000 0.435 86 S N -0.159 115.540 115.700 -0.001 0.000 2.382 86 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 86 S C 2.172 176.771 174.600 -0.001 0.000 1.027 86 S CA 1.163 59.359 58.200 -0.007 0.000 0.991 86 S CB -0.199 62.990 63.200 -0.019 0.000 0.823 86 S HN 0.496 nan 8.310 nan 0.000 0.469 87 A N 1.356 124.180 122.820 0.006 0.000 1.930 87 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 87 A C 2.303 179.895 177.584 0.012 0.000 1.175 87 A CA 1.531 53.574 52.037 0.011 0.000 0.627 87 A CB -0.893 18.120 19.000 0.022 0.000 0.815 87 A HN 0.501 nan 8.150 nan 0.000 0.443 88 A N -0.064 122.766 122.820 0.017 0.000 1.969 88 A HA -0.130 4.190 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 1.690 53.736 52.037 0.015 0.000 0.635 88 A CB -0.380 18.633 19.000 0.022 0.000 0.810 88 A HN 0.542 nan 8.150 nan 0.000 0.445 89 K N -0.305 120.095 120.400 0.001 0.000 2.057 89 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 89 K C 1.747 178.341 176.600 -0.010 0.000 1.049 89 K CA 1.237 57.520 56.287 -0.007 0.000 0.931 89 K CB -0.259 32.235 32.500 -0.009 0.000 0.714 89 K HN 0.413 nan 8.250 nan 0.000 0.440 90 A N 0.772 123.587 122.820 -0.007 0.000 2.302 90 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 90 A C 0.414 177.995 177.584 -0.005 0.000 1.243 90 A CA 0.026 52.058 52.037 -0.008 0.000 0.856 90 A CB 0.098 19.094 19.000 -0.007 0.000 0.893 90 A HN 0.127 nan 8.150 nan 0.000 0.491 91 S N -1.709 113.989 115.700 -0.004 0.000 2.569 91 S HA 0.475 4.945 4.470 -0.000 0.000 0.280 91 S C 0.723 175.323 174.600 -0.001 0.000 1.111 91 S CA 0.334 58.534 58.200 -0.000 0.000 0.887 91 S CB 1.485 64.688 63.200 0.006 0.000 1.095 91 S HN 0.548 nan 8.310 nan 0.000 0.476 92 T N -0.804 113.752 114.554 0.002 0.000 3.054 92 T HA 0.250 4.600 4.350 -0.000 0.000 0.255 92 T C 0.044 174.752 174.700 0.013 0.000 1.035 92 T CA -0.138 61.965 62.100 0.005 0.000 0.941 92 T CB -0.143 68.729 68.868 0.007 0.000 1.026 92 T HN 0.472 nan 8.240 nan 0.000 0.533 93 D N 2.926 123.333 120.400 0.012 0.000 2.339 93 D HA 0.240 4.880 4.640 -0.000 0.000 0.256 93 D C -1.702 174.607 176.300 0.014 0.000 1.214 93 D CA -2.413 51.595 54.000 0.014 0.000 0.877 93 D CB 1.842 42.649 40.800 0.011 0.000 1.111 93 D HN 0.010 nan 8.370 nan 0.000 0.478 94 P HA -0.132 nan 4.420 nan 0.000 0.220 94 P C 0.873 178.180 177.300 0.012 0.000 1.144 94 P CA 1.174 64.283 63.100 0.016 0.000 0.800 94 P CB 0.226 31.937 31.700 0.018 0.000 0.772 95 A N -0.407 122.418 122.820 0.009 0.000 1.972 95 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 95 A C 2.233 179.821 177.584 0.007 0.000 1.169 95 A CA 2.337 54.376 52.037 0.005 0.000 0.635 95 A CB -1.862 17.140 19.000 0.004 0.000 0.810 95 A HN 0.346 nan 8.150 nan 0.000 0.446 96 T N -2.908 111.654 114.554 0.014 0.000 2.857 96 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 96 T C 1.918 176.634 174.700 0.027 0.000 1.048 96 T CA 1.484 63.598 62.100 0.022 0.000 1.139 96 T CB -0.850 68.031 68.868 0.022 0.000 0.874 96 T HN 0.370 nan 8.240 nan 0.000 0.455 97 G N 0.946 109.759 108.800 0.022 0.000 2.418 97 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 97 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 97 G C 1.649 176.562 174.900 0.022 0.000 1.158 97 G CA 0.939 46.054 45.100 0.025 0.000 0.771 97 G HN 0.544 nan 8.290 nan 0.000 0.545 98 Q N 0.671 120.477 119.800 0.010 0.000 2.119 98 Q HA -0.007 4.333 4.340 -0.000 0.000 0.201 98 Q C 2.334 178.320 176.000 -0.024 0.000 0.972 98 Q CA 1.767 57.567 55.803 -0.005 0.000 0.847 98 Q CB -0.321 28.410 28.738 -0.012 0.000 0.903 98 Q HN 0.543 nan 8.270 nan 0.000 0.433 99 K N -0.764 119.624 120.400 -0.019 0.000 2.063 99 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 99 K C 1.852 178.449 176.600 -0.004 0.000 1.048 99 K CA 1.305 57.559 56.287 -0.054 0.000 0.928 99 K CB -0.311 32.195 32.500 0.010 0.000 0.713 99 K HN 0.258 nan 8.250 nan 0.000 0.442 100 A N 1.306 124.179 122.820 0.088 0.000 1.877 100 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 100 A C 2.123 179.776 177.584 0.115 0.000 1.186 100 A CA 1.348 53.479 52.037 0.157 0.000 0.620 100 A CB -0.645 18.418 19.000 0.104 0.000 0.822 100 A HN 0.329 nan 8.150 nan 0.000 0.443 101 L N -0.386 120.867 121.223 0.050 0.000 2.083 101 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 101 L C 2.057 178.935 176.870 0.013 0.000 1.083 101 L CA 1.385 56.246 54.840 0.035 0.000 0.752 101 L CB -0.679 41.391 42.059 0.017 0.000 0.899 101 L HN 0.319 nan 8.230 nan 0.000 0.433 102 D N -0.740 119.627 120.400 -0.056 0.000 2.117 102 D HA -0.207 4.432 4.640 -0.000 0.000 0.197 102 D C 2.080 178.323 176.300 -0.095 0.000 0.987 102 D CA 1.516 55.440 54.000 -0.127 0.000 0.829 102 D CB -0.206 40.432 40.800 -0.270 0.000 0.961 102 D HN 0.291 nan 8.370 nan 0.000 0.460 103 Y N 0.836 121.151 120.300 0.025 0.000 2.220 103 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 103 Y C 2.469 178.388 175.900 0.032 0.000 1.129 103 Y CA 0.239 58.355 58.100 0.027 0.000 1.161 103 Y CB -0.567 37.906 38.460 0.022 0.000 0.997 103 Y HN -0.042 nan 8.280 nan 0.000 0.522 104 I N -0.470 120.215 120.570 0.192 0.000 2.264 104 I HA -0.346 3.823 4.170 -0.000 0.000 0.248 104 I C 2.535 178.710 176.117 0.097 0.000 1.111 104 I CA 1.205 62.577 61.300 0.121 0.000 1.382 104 I CB -0.611 37.440 38.000 0.086 0.000 1.060 104 I HN 0.178 nan 8.210 nan 0.000 0.418 105 A N 0.172 123.042 122.820 0.084 0.000 1.940 105 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 105 A C 2.264 179.906 177.584 0.095 0.000 1.176 105 A CA 1.623 53.707 52.037 0.077 0.000 0.631 105 A CB -0.547 18.482 19.000 0.049 0.000 0.814 105 A HN 0.481 nan 8.150 nan 0.000 0.446 106 Q N -0.698 119.162 119.800 0.100 0.000 2.079 106 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 106 Q C 2.022 178.081 176.000 0.098 0.000 0.974 106 Q CA 1.350 57.215 55.803 0.104 0.000 0.840 106 Q CB -0.258 28.554 28.738 0.124 0.000 0.898 106 Q HN 0.746 nan 8.270 nan 0.000 0.430 107 I N 1.117 121.752 120.570 0.108 0.000 2.286 107 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 107 I C 2.321 178.516 176.117 0.131 0.000 1.115 107 I CA 1.102 62.467 61.300 0.109 0.000 1.392 107 I CB -0.354 37.722 38.000 0.126 0.000 1.065 107 I HN 0.306 nan 8.210 nan 0.000 0.418 108 D N 1.253 121.723 120.400 0.117 0.000 2.117 108 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 108 D C 2.045 178.512 176.300 0.278 0.000 0.987 108 D CA 1.297 55.390 54.000 0.155 0.000 0.829 108 D CB 0.163 41.071 40.800 0.180 0.000 0.961 108 D HN 0.118 nan 8.370 nan 0.000 0.460 109 K N 0.623 121.154 120.400 0.219 0.000 2.057 109 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 109 K C 2.427 179.111 176.600 0.140 0.000 1.049 109 K CA 0.387 56.803 56.287 0.214 0.000 0.931 109 K CB -0.497 32.089 32.500 0.143 0.000 0.714 109 K HN 0.380 nan 8.250 nan 0.000 0.440 110 I N 0.194 120.783 120.570 0.031 0.000 2.226 110 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 110 I C 2.301 178.340 176.117 -0.130 0.000 1.100 110 I CA 0.961 62.139 61.300 -0.204 0.000 1.374 110 I CB -0.331 37.425 38.000 -0.407 0.000 1.057 110 I HN -0.008 nan 8.210 nan 0.000 0.413 111 F N 1.125 121.005 119.950 -0.117 0.000 2.065 111 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 111 F C 2.097 177.667 175.800 -0.384 0.000 1.112 111 F CA 1.755 59.576 58.000 -0.299 0.000 1.212 111 F CB -0.686 37.954 39.000 -0.599 0.000 0.975 111 F HN 0.002 nan 8.300 nan 0.000 0.476 112 W N 0.877 122.107 121.300 -0.115 0.000 2.425 112 W HA -0.080 4.580 4.660 0.000 0.000 0.277 112 W C 2.392 178.813 176.519 -0.163 0.000 1.231 112 W CA 1.095 58.327 57.345 -0.188 0.000 1.248 112 W CB -0.386 29.083 29.460 0.014 0.000 1.117 112 W HN 0.106 nan 8.180 nan 0.000 0.568 113 E N -0.435 119.813 120.200 0.079 0.000 2.072 113 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 113 E C 2.247 178.868 176.600 0.034 0.000 0.985 113 E CA 1.902 58.354 56.400 0.086 0.000 0.801 113 E CB -0.399 29.381 29.700 0.133 0.000 0.750 113 E HN 0.281 nan 8.360 nan 0.000 0.452 114 T N -0.485 114.016 114.554 -0.088 0.000 2.995 114 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 114 T C 1.693 176.340 174.700 -0.088 0.000 1.091 114 T CA 0.508 62.565 62.100 -0.073 0.000 1.128 114 T CB 0.049 68.752 68.868 -0.275 0.000 0.891 114 T HN -0.100 nan 8.240 nan 0.000 0.492 115 K N 1.414 121.684 120.400 -0.217 0.000 2.283 115 K HA 0.058 4.377 4.320 -0.000 0.000 0.202 115 K C 0.941 177.544 176.600 0.006 0.000 1.048 115 K CA 0.686 56.878 56.287 -0.158 0.000 0.948 115 K CB -0.036 32.337 32.500 -0.210 0.000 0.742 115 K HN 0.468 nan 8.250 nan 0.000 0.458 116 K N 1.194 121.614 120.400 0.035 0.000 3.001 116 K HA 0.273 4.592 4.320 -0.000 0.000 0.257 116 K C -0.401 176.231 176.600 0.054 0.000 1.290 116 K CA -0.276 56.044 56.287 0.056 0.000 1.252 116 K CB 0.400 32.939 32.500 0.066 0.000 1.656 116 K HN 0.076 nan 8.250 nan 0.000 0.351 117 A N 0.000 122.851 122.820 0.051 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 0.070 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486