REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0g_1_L 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 0.000 175.285 175.328 -0.072 0.000 0.993 1 H CA 0.000 55.826 56.048 -0.370 0.000 1.023 1 H CB 0.000 29.629 29.762 -0.221 0.000 1.292 2 C N -0.146 118.915 119.300 -0.398 0.000 2.906 2 C HA 0.334 4.794 4.460 -0.000 0.000 0.274 2 C C 0.887 175.837 174.990 -0.065 0.000 1.257 2 C CA 0.427 59.326 59.018 -0.198 0.000 1.695 2 C CB -0.177 27.388 27.740 -0.292 0.000 1.958 2 C HN 0.539 nan 8.230 nan 0.000 0.619 3 D N -0.657 119.722 120.400 -0.035 0.000 3.090 3 D HA -0.164 4.476 4.640 -0.000 0.000 0.215 3 D C 0.604 176.904 176.300 -0.000 0.000 1.140 3 D CA 0.918 54.932 54.000 0.024 0.000 0.937 3 D CB -1.330 39.502 40.800 0.054 0.000 1.108 3 D HN 0.525 nan 8.370 nan 0.000 0.420 4 L N 0.671 121.870 121.223 -0.039 0.000 2.027 4 L HA 0.168 4.508 4.340 -0.000 0.000 0.206 4 L C -1.023 175.841 176.870 -0.010 0.000 1.074 4 L CA 1.412 56.234 54.840 -0.031 0.000 0.745 4 L CB -1.156 40.870 42.059 -0.054 0.000 0.898 4 L HN 0.153 nan 8.230 nan 0.000 0.433 5 P HA 0.142 nan 4.420 nan 0.000 0.281 5 P C 0.342 177.610 177.300 -0.053 0.000 1.249 5 P CA -0.095 62.996 63.100 -0.015 0.000 0.810 5 P CB 1.367 33.096 31.700 0.049 0.000 1.008 6 C N -1.869 117.355 119.300 -0.127 0.000 2.865 6 C HA 0.526 4.986 4.460 -0.000 0.000 0.280 6 C C 1.595 176.529 174.990 -0.093 0.000 1.255 6 C CA 0.417 59.355 59.018 -0.133 0.000 1.705 6 C CB -1.109 26.497 27.740 -0.224 0.000 2.080 6 C HN 0.807 nan 8.230 nan 0.000 0.591 7 G N 0.833 109.583 108.800 -0.084 0.000 2.162 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 7 G C -0.133 174.784 174.900 0.027 0.000 0.976 7 G CA 0.367 45.492 45.100 0.042 0.000 0.655 7 G HN 0.932 nan 8.290 nan 0.000 0.533 8 V N 0.685 120.503 119.914 -0.160 0.000 2.357 8 V HA 0.747 4.867 4.120 -0.000 0.000 0.284 8 V C -0.383 175.625 176.094 -0.143 0.000 1.018 8 V CA -0.734 61.539 62.300 -0.045 0.000 0.841 8 V CB 0.898 32.735 31.823 0.023 0.000 0.991 8 V HN 0.274 nan 8.190 nan 0.000 0.437 9 Y N 2.045 122.397 120.300 0.086 0.000 2.562 9 Y HA 0.727 5.277 4.550 -0.000 0.000 0.345 9 Y C -0.390 175.311 175.900 -0.331 0.000 1.045 9 Y CA -1.046 56.990 58.100 -0.106 0.000 1.028 9 Y CB 2.404 40.775 38.460 -0.148 0.000 1.297 9 Y HN 0.550 nan 8.280 nan 0.000 0.463 10 D N 1.700 121.842 120.400 -0.431 0.000 2.614 10 D HA 0.232 4.872 4.640 -0.000 0.000 0.203 10 D C -2.591 173.339 176.300 -0.617 0.000 1.312 10 D CA -1.598 52.056 54.000 -0.576 0.000 0.889 10 D CB 2.527 43.213 40.800 -0.190 0.000 1.615 10 D HN 0.122 nan 8.370 nan 0.000 0.567 11 P HA -0.021 nan 4.420 nan 0.000 0.226 11 P C 1.068 178.212 177.300 -0.260 0.000 1.146 11 P CA 0.846 63.649 63.100 -0.495 0.000 0.773 11 P CB 0.296 31.717 31.700 -0.464 0.000 0.772 12 A N -0.253 122.444 122.820 -0.206 0.000 1.978 12 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 12 A C 2.194 179.669 177.584 -0.182 0.000 1.170 12 A CA 1.463 53.427 52.037 -0.122 0.000 0.636 12 A CB -0.984 17.976 19.000 -0.067 0.000 0.810 12 A HN 0.236 nan 8.150 nan 0.000 0.448 13 Q N -0.721 118.888 119.800 -0.319 0.000 2.050 13 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 13 Q C 2.480 178.263 176.000 -0.363 0.000 0.980 13 Q CA 1.478 56.980 55.803 -0.501 0.000 0.840 13 Q CB -0.376 27.780 28.738 -0.970 0.000 0.898 13 Q HN 0.698 nan 8.270 nan 0.000 0.424 14 A N 1.270 123.954 122.820 -0.225 0.000 1.898 14 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 14 A C 2.056 179.646 177.584 0.010 0.000 1.181 14 A CA 1.361 53.404 52.037 0.010 0.000 0.620 14 A CB -0.508 18.506 19.000 0.024 0.000 0.819 14 A HN 0.223 nan 8.150 nan 0.000 0.442 15 R N -0.124 120.356 120.500 -0.033 0.000 2.083 15 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 15 R C 1.955 178.255 176.300 -0.000 0.000 1.137 15 R CA 1.912 58.007 56.100 -0.007 0.000 0.951 15 R CB -0.440 29.852 30.300 -0.014 0.000 0.851 15 R HN 0.554 nan 8.270 nan 0.000 0.434 16 I N 1.019 121.577 120.570 -0.019 0.000 2.208 16 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 16 I C 2.195 178.324 176.117 0.020 0.000 1.097 16 I CA 1.198 62.495 61.300 -0.006 0.000 1.363 16 I CB -0.320 37.665 38.000 -0.024 0.000 1.051 16 I HN 0.219 nan 8.210 nan 0.000 0.413 17 E N 0.971 121.196 120.200 0.042 0.000 2.106 17 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 17 E C 2.339 178.970 176.600 0.052 0.000 0.984 17 E CA 1.371 57.811 56.400 0.066 0.000 0.806 17 E CB -0.270 29.505 29.700 0.125 0.000 0.750 17 E HN 0.501 nan 8.360 nan 0.000 0.458 18 A N 1.397 124.247 122.820 0.049 0.000 1.969 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 18 A C 2.004 179.607 177.584 0.033 0.000 1.169 18 A CA 1.262 53.325 52.037 0.043 0.000 0.635 18 A CB -0.355 18.672 19.000 0.046 0.000 0.810 18 A HN 0.198 nan 8.150 nan 0.000 0.445 19 E N -0.118 120.099 120.200 0.027 0.000 2.106 19 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 19 E C 2.219 178.835 176.600 0.025 0.000 0.984 19 E CA 1.237 57.650 56.400 0.022 0.000 0.806 19 E CB -0.148 29.562 29.700 0.016 0.000 0.750 19 E HN 0.567 nan 8.360 nan 0.000 0.458 20 S N 0.503 116.220 115.700 0.028 0.000 2.368 20 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 20 S C 2.226 176.844 174.600 0.029 0.000 1.029 20 S CA 0.723 58.941 58.200 0.029 0.000 0.988 20 S CB -0.119 63.098 63.200 0.029 0.000 0.838 20 S HN 0.057 nan 8.310 nan 0.000 0.462 21 V N 2.071 122.002 119.914 0.028 0.000 2.255 21 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 21 V C 2.434 178.544 176.094 0.026 0.000 1.051 21 V CA 1.969 64.284 62.300 0.024 0.000 1.018 21 V CB -0.522 31.316 31.823 0.026 0.000 0.641 21 V HN 0.447 nan 8.190 nan 0.000 0.445 22 K N -0.049 120.367 120.400 0.027 0.000 2.057 22 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 22 K C 2.190 178.809 176.600 0.032 0.000 1.049 22 K CA 1.460 57.763 56.287 0.027 0.000 0.931 22 K CB -0.314 32.200 32.500 0.022 0.000 0.714 22 K HN 0.432 nan 8.250 nan 0.000 0.440 23 A N 1.301 124.142 122.820 0.034 0.000 1.933 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 23 A C 2.043 179.664 177.584 0.061 0.000 1.175 23 A CA 1.405 53.467 52.037 0.042 0.000 0.628 23 A CB -0.516 18.507 19.000 0.039 0.000 0.814 23 A HN 0.342 nan 8.150 nan 0.000 0.444 24 I N -0.679 119.926 120.570 0.058 0.000 2.252 24 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 24 I C 2.756 178.922 176.117 0.081 0.000 1.102 24 I CA 1.407 62.751 61.300 0.074 0.000 1.385 24 I CB -0.440 37.577 38.000 0.028 0.000 1.064 24 I HN 0.439 nan 8.210 nan 0.000 0.414 25 Q N 0.583 120.415 119.800 0.053 0.000 2.084 25 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 25 Q C 2.065 178.104 176.000 0.064 0.000 0.978 25 Q CA 1.499 57.332 55.803 0.051 0.000 0.844 25 Q CB -0.119 28.639 28.738 0.033 0.000 0.898 25 Q HN 0.554 nan 8.270 nan 0.000 0.426 26 E N 0.821 121.056 120.200 0.058 0.000 2.110 26 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 26 E C 1.868 178.509 176.600 0.069 0.000 0.988 26 E CA 0.871 57.301 56.400 0.051 0.000 0.804 26 E CB 0.030 29.753 29.700 0.038 0.000 0.745 26 E HN 0.250 nan 8.360 nan 0.000 0.458 27 K N 0.315 120.781 120.400 0.109 0.000 2.097 27 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 27 K C 2.084 178.809 176.600 0.209 0.000 1.050 27 K CA 1.077 57.448 56.287 0.140 0.000 0.938 27 K CB -0.050 32.603 32.500 0.256 0.000 0.718 27 K HN 0.128 nan 8.250 nan 0.000 0.442 28 M N 0.218 119.979 119.600 0.267 0.000 2.374 28 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 28 M C 2.195 178.584 176.300 0.148 0.000 1.067 28 M CA 1.049 56.517 55.300 0.280 0.000 1.103 28 M CB -0.156 32.538 32.600 0.157 0.000 1.402 28 M HN 0.161 nan 8.290 nan 0.000 0.444 29 A N 0.018 122.893 122.820 0.092 0.000 2.066 29 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 29 A C 2.202 179.807 177.584 0.034 0.000 1.157 29 A CA 1.675 53.744 52.037 0.052 0.000 0.670 29 A CB -0.411 18.611 19.000 0.037 0.000 0.804 29 A HN 0.481 nan 8.150 nan 0.000 0.453 30 A N -1.203 121.631 122.820 0.022 0.000 2.108 30 A HA 0.202 4.522 4.320 -0.000 0.000 0.206 30 A C 0.840 178.396 177.584 -0.048 0.000 1.212 30 A CA 0.122 52.150 52.037 -0.015 0.000 0.843 30 A CB 0.018 18.998 19.000 -0.033 0.000 0.902 30 A HN 0.356 nan 8.150 nan 0.000 0.477 31 N N 1.512 120.167 118.700 -0.075 0.000 2.485 31 N HA 0.220 4.960 4.740 -0.000 0.000 0.243 31 N C -0.972 174.561 175.510 0.038 0.000 0.987 31 N CA 0.059 53.010 53.050 -0.165 0.000 0.940 31 N CB 1.165 39.244 38.487 -0.679 0.000 1.122 31 N HN 0.348 nan 8.380 nan 0.000 0.509 32 D N 0.745 121.167 120.400 0.037 0.000 2.342 32 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 32 D C -0.046 176.312 176.300 0.097 0.000 1.101 32 D CA -0.367 53.681 54.000 0.080 0.000 0.837 32 D CB -0.078 40.747 40.800 0.042 0.000 0.938 32 D HN 0.454 nan 8.370 nan 0.000 0.508 33 D N 0.066 120.538 120.400 0.119 0.000 2.458 33 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 33 D C 1.250 177.646 176.300 0.160 0.000 1.146 33 D CA -0.416 53.667 54.000 0.139 0.000 0.877 33 D CB 0.779 41.670 40.800 0.153 0.000 1.176 33 D HN -0.013 nan 8.370 nan 0.000 0.461 34 L N 4.709 125.980 121.223 0.080 0.000 1.990 34 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 34 L C 1.543 178.353 176.870 -0.100 0.000 1.072 34 L CA 2.083 56.898 54.840 -0.042 0.000 0.755 34 L CB -0.921 41.046 42.059 -0.153 0.000 0.889 34 L HN 0.679 nan 8.230 nan 0.000 0.432 35 H N -2.121 116.991 119.070 0.070 0.000 2.423 35 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 35 H C 1.746 177.111 175.328 0.062 0.000 1.075 35 H CA 1.989 58.069 56.048 0.053 0.000 1.342 35 H CB -0.385 29.410 29.762 0.054 0.000 1.395 35 H HN 0.467 nan 8.280 nan 0.000 0.530 36 F N 1.548 121.556 119.950 0.097 0.000 2.146 36 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 36 F C 2.126 177.941 175.800 0.025 0.000 1.096 36 F CA 1.159 59.192 58.000 0.055 0.000 1.275 36 F CB -0.059 38.966 39.000 0.041 0.000 1.008 36 F HN 0.031 nan 8.300 nan 0.000 0.480 37 Q N 0.657 120.430 119.800 -0.045 0.000 2.124 37 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 37 Q C 2.490 178.372 176.000 -0.195 0.000 0.977 37 Q CA 2.042 57.763 55.803 -0.136 0.000 0.850 37 Q CB -0.510 28.229 28.738 0.003 0.000 0.901 37 Q HN 0.542 nan 8.270 nan 0.000 0.429 38 I N 0.262 120.746 120.570 -0.143 0.000 2.142 38 I HA -0.292 3.877 4.170 -0.000 0.000 0.240 38 I C 2.536 178.567 176.117 -0.144 0.000 1.078 38 I CA 1.176 62.404 61.300 -0.121 0.000 1.343 38 I CB -0.263 37.682 38.000 -0.093 0.000 1.046 38 I HN 0.143 nan 8.210 nan 0.000 0.405 39 R N 0.824 121.224 120.500 -0.166 0.000 2.081 39 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 39 R C 2.458 178.605 176.300 -0.255 0.000 1.131 39 R CA 1.538 57.537 56.100 -0.169 0.000 0.960 39 R CB -0.580 29.643 30.300 -0.129 0.000 0.856 39 R HN 0.380 nan 8.270 nan 0.000 0.436 40 A N 0.551 123.085 122.820 -0.477 0.000 1.902 40 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 40 A C 2.187 179.635 177.584 -0.225 0.000 1.181 40 A CA 1.978 53.742 52.037 -0.455 0.000 0.623 40 A CB -0.782 17.762 19.000 -0.759 0.000 0.818 40 A HN 0.290 nan 8.150 nan 0.000 0.443 41 T N -0.355 114.086 114.554 -0.189 0.000 2.737 41 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 41 T C 1.905 176.555 174.700 -0.083 0.000 1.038 41 T CA 1.540 63.575 62.100 -0.109 0.000 1.144 41 T CB -0.459 68.356 68.868 -0.089 0.000 0.866 41 T HN 0.163 nan 8.240 nan 0.000 0.434 42 V N 1.460 121.322 119.914 -0.087 0.000 2.287 42 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 42 V C 2.380 178.442 176.094 -0.054 0.000 1.053 42 V CA 1.567 63.830 62.300 -0.061 0.000 1.027 42 V CB -0.613 31.176 31.823 -0.056 0.000 0.646 42 V HN 0.478 nan 8.190 nan 0.000 0.447 43 I N -0.247 120.283 120.570 -0.066 0.000 2.353 43 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 43 I C 2.542 178.638 176.117 -0.036 0.000 1.119 43 I CA 1.573 62.845 61.300 -0.047 0.000 1.417 43 I CB -0.369 37.600 38.000 -0.052 0.000 1.078 43 I HN 0.276 nan 8.210 nan 0.000 0.421 44 K N 1.225 121.597 120.400 -0.046 0.000 2.097 44 K HA -0.264 4.056 4.320 -0.000 0.000 0.206 44 K C 2.037 178.626 176.600 -0.018 0.000 1.049 44 K CA 1.682 57.953 56.287 -0.026 0.000 0.933 44 K CB 0.024 32.505 32.500 -0.031 0.000 0.717 44 K HN 0.069 nan 8.250 nan 0.000 0.442 45 E N 0.820 121.004 120.200 -0.026 0.000 2.077 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 45 E C 1.976 178.566 176.600 -0.016 0.000 0.989 45 E CA 1.756 58.144 56.400 -0.020 0.000 0.800 45 E CB 0.048 29.733 29.700 -0.026 0.000 0.746 45 E HN 0.405 nan 8.360 nan 0.000 0.452 46 Q N -0.587 119.202 119.800 -0.018 0.000 2.050 46 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 46 Q C 2.146 178.142 176.000 -0.006 0.000 0.980 46 Q CA 1.214 57.008 55.803 -0.016 0.000 0.840 46 Q CB -0.068 28.660 28.738 -0.016 0.000 0.898 46 Q HN 0.092 nan 8.270 nan 0.000 0.424 47 R N 0.482 120.983 120.500 0.002 0.000 2.115 47 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 47 R C 2.046 178.361 176.300 0.025 0.000 1.100 47 R CA 1.221 57.332 56.100 0.019 0.000 0.980 47 R CB -1.092 29.221 30.300 0.023 0.000 0.875 47 R HN 0.274 nan 8.270 nan 0.000 0.445 48 A N 1.227 124.056 122.820 0.015 0.000 1.930 48 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 48 A C 2.161 179.755 177.584 0.016 0.000 1.175 48 A CA 1.602 53.651 52.037 0.020 0.000 0.627 48 A CB -0.291 18.716 19.000 0.012 0.000 0.815 48 A HN 0.281 nan 8.150 nan 0.000 0.443 49 E N 0.333 120.535 120.200 0.003 0.000 2.077 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 49 E C 1.786 178.382 176.600 -0.006 0.000 0.989 49 E CA 1.213 57.610 56.400 -0.004 0.000 0.800 49 E CB -0.429 29.259 29.700 -0.020 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.170 121.043 121.223 -0.017 0.000 2.046 50 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 50 L C 2.507 179.344 176.870 -0.054 0.000 1.077 50 L CA 1.088 55.888 54.840 -0.067 0.000 0.747 50 L CB -0.579 41.469 42.059 -0.019 0.000 0.896 50 L HN 0.230 nan 8.230 nan 0.000 0.432 51 A N 0.182 123.040 122.820 0.063 0.000 1.902 51 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 51 A C 2.319 179.953 177.584 0.083 0.000 1.181 51 A CA 1.705 53.816 52.037 0.123 0.000 0.623 51 A CB -0.342 18.712 19.000 0.091 0.000 0.818 51 A HN 0.315 nan 8.150 nan 0.000 0.443 52 K N -1.467 118.961 120.400 0.047 0.000 2.057 52 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 52 K C 2.102 178.733 176.600 0.051 0.000 1.049 52 K CA 1.645 57.954 56.287 0.037 0.000 0.931 52 K CB -0.348 32.164 32.500 0.021 0.000 0.714 52 K HN 0.727 nan 8.250 nan 0.000 0.440 53 H N 0.746 119.776 119.070 -0.067 0.000 2.321 53 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 53 H C 1.967 177.278 175.328 -0.029 0.000 1.087 53 H CA 1.804 57.803 56.048 -0.082 0.000 1.319 53 H CB -0.032 29.617 29.762 -0.187 0.000 1.379 53 H HN 0.255 nan 8.280 nan 0.000 0.501 54 H N -0.028 119.005 119.070 -0.062 0.000 2.353 54 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 54 H C 2.579 177.862 175.328 -0.075 0.000 1.090 54 H CA 1.524 57.501 56.048 -0.118 0.000 1.327 54 H CB -0.297 29.432 29.762 -0.055 0.000 1.383 54 H HN 0.371 nan 8.280 nan 0.000 0.508 55 L N 0.338 121.620 121.223 0.098 0.000 2.093 55 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 55 L C 2.129 179.090 176.870 0.152 0.000 1.085 55 L CA 0.926 55.827 54.840 0.102 0.000 0.755 55 L CB -0.255 41.848 42.059 0.073 0.000 0.904 55 L HN 0.097 nan 8.230 nan 0.000 0.435 56 D N -0.113 120.347 120.400 0.100 0.000 2.123 56 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 56 D C 2.327 178.783 176.300 0.261 0.000 0.992 56 D CA 1.074 55.188 54.000 0.190 0.000 0.833 56 D CB -0.167 40.707 40.800 0.123 0.000 0.954 56 D HN 0.084 nan 8.370 nan 0.000 0.455 57 V N 0.992 120.954 119.914 0.080 0.000 2.343 57 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 57 V C 2.629 178.851 176.094 0.213 0.000 1.051 57 V CA 1.071 63.443 62.300 0.120 0.000 1.036 57 V CB -0.407 31.434 31.823 0.031 0.000 0.654 57 V HN 0.206 nan 8.190 nan 0.000 0.451 58 L N -1.608 119.723 121.223 0.180 0.000 2.046 58 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 58 L C 2.317 179.388 176.870 0.335 0.000 1.077 58 L CA 2.228 57.129 54.840 0.102 0.000 0.747 58 L CB -0.551 41.532 42.059 0.040 0.000 0.896 58 L HN 0.542 nan 8.230 nan 0.000 0.432 59 W N 0.996 122.485 121.300 0.315 0.000 2.379 59 W HA -0.230 4.430 4.660 -0.000 0.000 0.307 59 W C 2.909 179.674 176.519 0.411 0.000 1.200 59 W CA 1.906 59.531 57.345 0.467 0.000 1.297 59 W CB -0.181 29.472 29.460 0.322 0.000 1.140 59 W HN 0.223 nan 8.180 nan 0.000 0.507 60 S N -1.119 114.749 115.700 0.280 0.000 2.425 60 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 60 S C 1.236 175.853 174.600 0.028 0.000 1.024 60 S CA 1.381 59.580 58.200 -0.002 0.000 0.951 60 S CB -0.329 62.979 63.200 0.179 0.000 0.796 60 S HN 0.180 nan 8.310 nan 0.000 0.498 61 D N -0.295 120.172 120.400 0.113 0.000 2.490 61 D HA 0.175 4.815 4.640 -0.000 0.000 0.244 61 D C 1.564 177.863 176.300 -0.001 0.000 0.979 61 D CA 0.612 54.683 54.000 0.119 0.000 0.924 61 D CB -0.600 40.367 40.800 0.277 0.000 1.075 61 D HN 0.417 nan 8.370 nan 0.000 0.488 62 Y N 0.949 121.043 120.300 -0.343 0.000 2.130 62 Y HA 0.051 4.600 4.550 -0.000 0.000 0.287 62 Y C 0.198 175.840 175.900 -0.430 0.000 1.124 62 Y CA 0.698 58.337 58.100 -0.768 0.000 1.118 62 Y CB -0.312 37.333 38.460 -1.358 0.000 0.994 62 Y HN -0.267 nan 8.280 nan 0.000 0.497 63 F N 3.199 122.965 119.950 -0.306 0.000 2.543 63 F HA 0.177 4.704 4.527 -0.000 0.000 0.375 63 F C 0.395 176.031 175.800 -0.273 0.000 1.075 63 F CA -0.212 57.569 58.000 -0.365 0.000 1.225 63 F CB 0.222 38.903 39.000 -0.530 0.000 1.099 63 F HN -0.071 nan 8.300 nan 0.000 0.561 64 K N 4.860 125.214 120.400 -0.078 0.000 2.168 64 K HA 0.354 4.674 4.320 -0.000 0.000 0.239 64 K C -1.761 174.763 176.600 -0.125 0.000 0.999 64 K CA -2.097 54.068 56.287 -0.203 0.000 0.900 64 K CB 0.534 32.792 32.500 -0.404 0.000 1.111 64 K HN 0.097 nan 8.250 nan 0.000 0.452 65 P HA -0.140 nan 4.420 nan 0.000 0.216 65 P C -1.510 175.812 177.300 0.036 0.000 1.154 65 P CA 1.786 64.961 63.100 0.125 0.000 0.865 65 P CB -0.553 31.175 31.700 0.046 0.000 0.789 66 P HA -0.158 nan 4.420 nan 0.000 0.218 66 P C 1.162 178.426 177.300 -0.060 0.000 1.149 66 P CA 1.473 64.502 63.100 -0.118 0.000 0.817 66 P CB -0.482 31.094 31.700 -0.207 0.000 0.785 67 H N -2.393 116.613 119.070 -0.107 0.000 2.353 67 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 67 H C 1.522 176.739 175.328 -0.183 0.000 1.090 67 H CA 0.791 56.749 56.048 -0.150 0.000 1.327 67 H CB -0.545 29.027 29.762 -0.317 0.000 1.383 67 H HN 0.090 nan 8.280 nan 0.000 0.508 68 F N 1.065 121.042 119.950 0.045 0.000 2.293 68 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 68 F C 2.227 178.036 175.800 0.015 0.000 1.086 68 F CA 0.699 58.654 58.000 -0.075 0.000 1.375 68 F CB 0.011 38.900 39.000 -0.185 0.000 1.045 68 F HN 0.142 nan 8.300 nan 0.000 0.516 69 E N -0.278 120.026 120.200 0.173 0.000 2.076 69 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 69 E C 2.387 179.013 176.600 0.044 0.000 0.979 69 E CA 1.038 57.499 56.400 0.101 0.000 0.807 69 E CB -0.556 29.180 29.700 0.060 0.000 0.761 69 E HN 0.224 nan 8.360 nan 0.000 0.454 70 S N 0.091 115.805 115.700 0.023 0.000 2.368 70 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 70 S C 0.335 174.776 174.600 -0.264 0.000 1.029 70 S CA 0.824 58.949 58.200 -0.125 0.000 0.988 70 S CB -0.153 62.968 63.200 -0.132 0.000 0.838 70 S HN 0.215 nan 8.310 nan 0.000 0.462 71 Y N 1.733 122.019 120.300 -0.023 0.000 2.854 71 Y HA 0.315 4.865 4.550 -0.000 0.000 0.330 71 Y C -1.743 174.160 175.900 0.005 0.000 1.037 71 Y CA -2.586 55.493 58.100 -0.034 0.000 1.263 71 Y CB 0.641 39.035 38.460 -0.110 0.000 1.120 71 Y HN 0.139 nan 8.280 nan 0.000 0.532 72 P HA -0.199 nan 4.420 nan 0.000 0.220 72 P C 0.455 177.838 177.300 0.139 0.000 1.144 72 P CA 1.553 64.726 63.100 0.121 0.000 0.800 72 P CB 0.626 32.370 31.700 0.073 0.000 0.772 73 E N -1.155 119.124 120.200 0.132 0.000 2.476 73 E HA 0.074 4.424 4.350 -0.000 0.000 0.196 73 E C 1.687 178.352 176.600 0.110 0.000 1.029 73 E CA -0.321 56.149 56.400 0.116 0.000 0.896 73 E CB -0.350 29.408 29.700 0.096 0.000 1.012 73 E HN 0.180 nan 8.360 nan 0.000 0.475 74 L N 1.220 122.508 121.223 0.109 0.000 2.017 74 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 74 L C 2.092 179.042 176.870 0.135 0.000 1.073 74 L CA 1.891 56.746 54.840 0.025 0.000 0.745 74 L CB -0.522 41.445 42.059 -0.153 0.000 0.894 74 L HN 0.167 nan 8.230 nan 0.000 0.432 75 H N -0.889 118.349 119.070 0.280 0.000 2.319 75 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 75 H C 2.093 177.442 175.328 0.036 0.000 1.092 75 H CA 2.085 58.260 56.048 0.211 0.000 1.302 75 H CB -0.669 29.154 29.762 0.101 0.000 1.373 75 H HN 0.367 nan 8.280 nan 0.000 0.497 76 T N 1.818 116.462 114.554 0.150 0.000 2.746 76 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 76 T C 2.231 176.900 174.700 -0.053 0.000 1.039 76 T CA 1.095 63.211 62.100 0.026 0.000 1.142 76 T CB -0.474 68.416 68.868 0.036 0.000 0.866 76 T HN 0.090 nan 8.240 nan 0.000 0.444 77 L N 1.437 122.646 121.223 -0.023 0.000 1.989 77 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 77 L C 2.423 179.200 176.870 -0.155 0.000 1.071 77 L CA 1.644 56.434 54.840 -0.082 0.000 0.749 77 L CB -0.817 41.239 42.059 -0.004 0.000 0.890 77 L HN 0.087 nan 8.230 nan 0.000 0.431 78 V N 0.287 120.160 119.914 -0.069 0.000 2.358 78 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 78 V C 2.527 178.495 176.094 -0.210 0.000 1.047 78 V CA 1.971 64.221 62.300 -0.084 0.000 1.035 78 V CB -1.056 30.785 31.823 0.030 0.000 0.658 78 V HN 0.626 nan 8.190 nan 0.000 0.452 79 N N 0.242 118.798 118.700 -0.241 0.000 2.120 79 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 79 N C 1.867 177.222 175.510 -0.258 0.000 1.024 79 N CA 1.653 54.539 53.050 -0.272 0.000 0.852 79 N CB 0.059 38.407 38.487 -0.232 0.000 1.003 79 N HN 0.617 nan 8.380 nan 0.000 0.424 80 E N 0.212 120.216 120.200 -0.327 0.000 2.150 80 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 80 E C 1.972 178.222 176.600 -0.582 0.000 0.985 80 E CA 0.784 56.905 56.400 -0.465 0.000 0.814 80 E CB -0.046 29.256 29.700 -0.664 0.000 0.752 80 E HN 0.403 nan 8.360 nan 0.000 0.466 81 A N 1.221 123.713 122.820 -0.546 0.000 1.877 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 81 A C 2.552 180.075 177.584 -0.102 0.000 1.186 81 A CA 1.700 53.577 52.037 -0.266 0.000 0.620 81 A CB -0.867 18.068 19.000 -0.109 0.000 0.822 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N -2.174 117.665 119.914 -0.126 0.000 2.515 82 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 82 V C 1.979 178.031 176.094 -0.070 0.000 1.058 82 V CA 2.218 64.469 62.300 -0.081 0.000 1.064 82 V CB -0.867 30.890 31.823 -0.111 0.000 0.675 82 V HN 0.471 nan 8.190 nan 0.000 0.461 83 K N 1.041 121.381 120.400 -0.100 0.000 2.148 83 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 83 K C 2.397 178.987 176.600 -0.016 0.000 1.050 83 K CA 1.343 57.591 56.287 -0.065 0.000 0.942 83 K CB -0.434 32.017 32.500 -0.082 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.191 124.016 122.820 0.008 0.000 1.930 84 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 84 A C 2.034 179.655 177.584 0.062 0.000 1.175 84 A CA 1.131 53.222 52.037 0.090 0.000 0.627 84 A CB -0.467 18.677 19.000 0.240 0.000 0.815 84 A HN 0.152 nan 8.150 nan 0.000 0.443 85 L N -0.700 120.547 121.223 0.040 0.000 2.093 85 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 85 L C 2.799 179.678 176.870 0.016 0.000 1.085 85 L CA 1.277 56.136 54.840 0.031 0.000 0.755 85 L CB -0.329 41.746 42.059 0.026 0.000 0.904 85 L HN 0.304 nan 8.230 nan 0.000 0.435 86 S N -0.107 115.595 115.700 0.003 0.000 2.382 86 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 86 S C 2.171 176.773 174.600 0.003 0.000 1.027 86 S CA 1.185 59.383 58.200 -0.003 0.000 0.991 86 S CB -0.222 62.969 63.200 -0.015 0.000 0.823 86 S HN 0.499 nan 8.310 nan 0.000 0.469 87 A N 1.337 124.164 122.820 0.011 0.000 1.969 87 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 87 A C 2.299 179.892 177.584 0.016 0.000 1.169 87 A CA 1.558 53.605 52.037 0.016 0.000 0.635 87 A CB -0.876 18.141 19.000 0.027 0.000 0.810 87 A HN 0.505 nan 8.150 nan 0.000 0.445 88 A N -0.159 122.674 122.820 0.021 0.000 1.930 88 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 88 A C 2.077 179.666 177.584 0.010 0.000 1.175 88 A CA 1.652 53.700 52.037 0.019 0.000 0.627 88 A CB -0.367 18.648 19.000 0.026 0.000 0.815 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.333 120.071 120.400 0.006 0.000 2.057 89 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 89 K C 1.846 178.443 176.600 -0.006 0.000 1.049 89 K CA 1.231 57.516 56.287 -0.003 0.000 0.931 89 K CB -0.248 32.249 32.500 -0.005 0.000 0.714 89 K HN 0.424 nan 8.250 nan 0.000 0.440 90 A N 0.570 123.389 122.820 -0.003 0.000 2.278 90 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 90 A C 0.616 178.199 177.584 -0.001 0.000 1.213 90 A CA 0.095 52.130 52.037 -0.004 0.000 0.840 90 A CB 0.142 19.140 19.000 -0.003 0.000 0.866 90 A HN 0.136 nan 8.150 nan 0.000 0.489 91 S N -1.687 114.014 115.700 0.002 0.000 2.599 91 S HA 0.473 4.943 4.470 -0.000 0.000 0.287 91 S C 0.767 175.370 174.600 0.006 0.000 1.105 91 S CA 0.319 58.522 58.200 0.005 0.000 0.899 91 S CB 1.541 64.746 63.200 0.010 0.000 1.100 91 S HN 0.508 nan 8.310 nan 0.000 0.482 92 T N -0.798 113.762 114.554 0.010 0.000 3.054 92 T HA 0.245 4.595 4.350 -0.000 0.000 0.255 92 T C 0.033 174.745 174.700 0.021 0.000 1.035 92 T CA -0.172 61.938 62.100 0.016 0.000 0.941 92 T CB -0.150 68.730 68.868 0.020 0.000 1.026 92 T HN 0.476 nan 8.240 nan 0.000 0.533 93 D N 2.925 123.335 120.400 0.017 0.000 2.339 93 D HA 0.241 4.881 4.640 -0.000 0.000 0.256 93 D C -1.720 174.590 176.300 0.017 0.000 1.214 93 D CA -2.437 51.572 54.000 0.016 0.000 0.877 93 D CB 1.834 42.642 40.800 0.013 0.000 1.111 93 D HN 0.008 nan 8.370 nan 0.000 0.478 94 P HA -0.118 nan 4.420 nan 0.000 0.220 94 P C 0.883 178.190 177.300 0.012 0.000 1.144 94 P CA 1.099 64.210 63.100 0.017 0.000 0.800 94 P CB 0.219 31.930 31.700 0.018 0.000 0.772 95 A N -0.331 122.494 122.820 0.008 0.000 1.972 95 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 95 A C 2.240 179.826 177.584 0.004 0.000 1.169 95 A CA 2.387 54.425 52.037 0.002 0.000 0.635 95 A CB -1.869 17.131 19.000 0.001 0.000 0.810 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 T N -2.945 111.616 114.554 0.012 0.000 2.857 96 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 96 T C 1.926 176.641 174.700 0.025 0.000 1.048 96 T CA 1.485 63.597 62.100 0.020 0.000 1.139 96 T CB -0.871 68.010 68.868 0.022 0.000 0.874 96 T HN 0.375 nan 8.240 nan 0.000 0.455 97 G N 0.929 109.742 108.800 0.022 0.000 2.418 97 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 97 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 97 G C 1.658 176.570 174.900 0.021 0.000 1.158 97 G CA 0.961 46.076 45.100 0.025 0.000 0.771 97 G HN 0.538 nan 8.290 nan 0.000 0.545 98 Q N 0.662 120.467 119.800 0.008 0.000 2.119 98 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 98 Q C 2.355 178.340 176.000 -0.025 0.000 0.972 98 Q CA 1.799 57.598 55.803 -0.006 0.000 0.847 98 Q CB -0.336 28.395 28.738 -0.013 0.000 0.903 98 Q HN 0.542 nan 8.270 nan 0.000 0.433 99 K N -0.812 119.571 120.400 -0.028 0.000 2.103 99 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 99 K C 1.823 178.408 176.600 -0.025 0.000 1.048 99 K CA 1.265 57.506 56.287 -0.076 0.000 0.930 99 K CB -0.282 32.199 32.500 -0.032 0.000 0.716 99 K HN 0.254 nan 8.250 nan 0.000 0.444 100 A N 1.191 124.053 122.820 0.070 0.000 1.898 100 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 100 A C 2.092 179.741 177.584 0.109 0.000 1.181 100 A CA 1.186 53.308 52.037 0.142 0.000 0.620 100 A CB -0.545 18.514 19.000 0.098 0.000 0.819 100 A HN 0.319 nan 8.150 nan 0.000 0.442 101 L N -0.415 120.837 121.223 0.049 0.000 2.083 101 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 101 L C 2.019 178.903 176.870 0.024 0.000 1.083 101 L CA 1.318 56.180 54.840 0.036 0.000 0.752 101 L CB -0.588 41.482 42.059 0.018 0.000 0.899 101 L HN 0.317 nan 8.230 nan 0.000 0.433 102 D N -0.783 119.598 120.400 -0.031 0.000 2.117 102 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 102 D C 2.085 178.365 176.300 -0.034 0.000 0.987 102 D CA 1.442 55.393 54.000 -0.081 0.000 0.829 102 D CB -0.208 40.473 40.800 -0.199 0.000 0.961 102 D HN 0.260 nan 8.370 nan 0.000 0.460 103 Y N 0.986 121.298 120.300 0.019 0.000 2.200 103 Y HA -0.039 4.511 4.550 -0.000 0.000 0.290 103 Y C 2.460 178.375 175.900 0.025 0.000 1.137 103 Y CA 0.262 58.375 58.100 0.021 0.000 1.163 103 Y CB -0.567 37.903 38.460 0.016 0.000 0.988 103 Y HN -0.025 nan 8.280 nan 0.000 0.518 104 I N -0.670 120.012 120.570 0.187 0.000 2.286 104 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 104 I C 2.511 178.682 176.117 0.091 0.000 1.115 104 I CA 1.171 62.538 61.300 0.112 0.000 1.392 104 I CB -0.572 37.473 38.000 0.075 0.000 1.065 104 I HN 0.164 nan 8.210 nan 0.000 0.418 105 A N 0.164 123.033 122.820 0.083 0.000 1.933 105 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 105 A C 2.255 179.896 177.584 0.095 0.000 1.175 105 A CA 1.462 53.545 52.037 0.077 0.000 0.628 105 A CB -0.497 18.534 19.000 0.051 0.000 0.814 105 A HN 0.472 nan 8.150 nan 0.000 0.444 106 Q N -0.625 119.237 119.800 0.103 0.000 2.079 106 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 106 Q C 1.997 178.056 176.000 0.099 0.000 0.974 106 Q CA 1.409 57.276 55.803 0.106 0.000 0.840 106 Q CB -0.271 28.548 28.738 0.135 0.000 0.898 106 Q HN 0.742 nan 8.270 nan 0.000 0.430 107 I N 1.034 121.668 120.570 0.107 0.000 2.315 107 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 107 I C 2.288 178.482 176.117 0.130 0.000 1.117 107 I CA 1.025 62.389 61.300 0.107 0.000 1.404 107 I CB -0.318 37.753 38.000 0.119 0.000 1.071 107 I HN 0.285 nan 8.210 nan 0.000 0.419 108 D N 1.412 121.879 120.400 0.112 0.000 2.117 108 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 108 D C 2.131 178.604 176.300 0.287 0.000 0.987 108 D CA 1.389 55.478 54.000 0.149 0.000 0.829 108 D CB 0.159 41.059 40.800 0.167 0.000 0.961 108 D HN 0.268 nan 8.370 nan 0.000 0.460 109 K N 0.353 120.886 120.400 0.221 0.000 2.026 109 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 109 K C 2.481 179.183 176.600 0.171 0.000 1.048 109 K CA 0.882 57.303 56.287 0.223 0.000 0.929 109 K CB -0.103 32.485 32.500 0.146 0.000 0.713 109 K HN 0.151 nan 8.250 nan 0.000 0.439 110 I N 0.521 121.131 120.570 0.066 0.000 2.226 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.173 178.265 176.117 -0.043 0.000 1.100 110 I CA 0.986 62.212 61.300 -0.123 0.000 1.374 110 I CB -0.311 37.462 38.000 -0.379 0.000 1.057 110 I HN 0.194 nan 8.210 nan 0.000 0.413 111 F N 1.097 120.999 119.950 -0.081 0.000 2.065 111 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 111 F C 2.088 177.659 175.800 -0.381 0.000 1.112 111 F CA 1.783 59.595 58.000 -0.313 0.000 1.212 111 F CB -0.607 38.020 39.000 -0.623 0.000 0.975 111 F HN -0.006 nan 8.300 nan 0.000 0.476 112 W N 0.978 122.282 121.300 0.006 0.000 2.425 112 W HA -0.084 4.576 4.660 -0.000 0.000 0.277 112 W C 2.378 178.836 176.519 -0.102 0.000 1.231 112 W CA 1.166 58.462 57.345 -0.082 0.000 1.248 112 W CB -0.400 29.102 29.460 0.069 0.000 1.117 112 W HN 0.098 nan 8.180 nan 0.000 0.568 113 E N -0.433 119.844 120.200 0.130 0.000 2.072 113 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 113 E C 2.207 178.838 176.600 0.051 0.000 0.985 113 E CA 1.940 58.409 56.400 0.116 0.000 0.801 113 E CB -0.539 29.260 29.700 0.165 0.000 0.750 113 E HN 0.316 nan 8.360 nan 0.000 0.452 114 T N -0.377 114.137 114.554 -0.067 0.000 2.951 114 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 114 T C 1.781 176.412 174.700 -0.116 0.000 1.073 114 T CA 0.549 62.582 62.100 -0.111 0.000 1.134 114 T CB 0.087 68.724 68.868 -0.385 0.000 0.884 114 T HN -0.115 nan 8.240 nan 0.000 0.479 115 K N 1.511 121.772 120.400 -0.232 0.000 2.116 115 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 115 K C 2.004 178.607 176.600 0.005 0.000 1.052 115 K CA 0.947 57.121 56.287 -0.188 0.000 0.952 115 K CB -0.070 32.190 32.500 -0.400 0.000 0.729 115 K HN 0.466 nan 8.250 nan 0.000 0.446 116 K N 0.524 120.960 120.400 0.061 0.000 2.404 116 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 116 K C 0.841 177.478 176.600 0.062 0.000 1.023 116 K CA -0.191 56.146 56.287 0.084 0.000 1.094 116 K CB 0.508 33.073 32.500 0.108 0.000 0.841 116 K HN 0.017 nan 8.250 nan 0.000 0.523 117 A N 0.000 122.853 122.820 0.055 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.071 52.037 0.057 0.000 0.836 117 A CB 0.000 19.043 19.000 0.071 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486