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_K 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 0.000 175.284 175.328 -0.074 0.000 0.993 1 H CA 0.000 55.822 56.048 -0.377 0.000 1.023 1 H CB 0.000 29.636 29.762 -0.210 0.000 1.292 2 C N -0.149 118.895 119.300 -0.427 0.000 2.791 2 C HA 0.322 4.782 4.460 -0.000 0.000 0.270 2 C C 0.900 175.843 174.990 -0.077 0.000 1.257 2 C CA 0.441 59.321 59.018 -0.231 0.000 1.699 2 C CB -0.269 27.284 27.740 -0.313 0.000 1.904 2 C HN 0.539 nan 8.230 nan 0.000 0.603 3 D N -0.722 119.655 120.400 -0.039 0.000 3.068 3 D HA -0.161 4.479 4.640 -0.000 0.000 0.218 3 D C 0.593 176.894 176.300 0.002 0.000 1.145 3 D CA 0.903 54.917 54.000 0.025 0.000 0.896 3 D CB -1.349 39.482 40.800 0.052 0.000 1.105 3 D HN 0.518 nan 8.370 nan 0.000 0.423 4 L N 0.650 121.852 121.223 -0.035 0.000 2.027 4 L HA 0.182 4.522 4.340 -0.000 0.000 0.206 4 L C -1.020 175.847 176.870 -0.005 0.000 1.074 4 L CA 1.437 56.261 54.840 -0.027 0.000 0.745 4 L CB -1.224 40.805 42.059 -0.050 0.000 0.898 4 L HN 0.162 nan 8.230 nan 0.000 0.433 5 P HA 0.150 nan 4.420 nan 0.000 0.279 5 P C 0.314 177.591 177.300 -0.039 0.000 1.252 5 P CA -0.084 63.015 63.100 -0.001 0.000 0.811 5 P CB 1.372 33.111 31.700 0.064 0.000 1.035 6 C N -2.096 117.141 119.300 -0.106 0.000 2.865 6 C HA 0.541 5.001 4.460 -0.000 0.000 0.280 6 C C 1.601 176.546 174.990 -0.075 0.000 1.255 6 C CA 0.453 59.403 59.018 -0.114 0.000 1.705 6 C CB -1.037 26.585 27.740 -0.196 0.000 2.080 6 C HN 0.805 nan 8.230 nan 0.000 0.591 7 G N 0.927 109.692 108.800 -0.059 0.000 2.184 7 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 7 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 7 G C -0.107 174.819 174.900 0.044 0.000 0.975 7 G CA 0.383 45.524 45.100 0.068 0.000 0.642 7 G HN 0.945 nan 8.290 nan 0.000 0.536 8 V N 0.826 120.651 119.914 -0.149 0.000 2.347 8 V HA 0.734 4.854 4.120 -0.000 0.000 0.280 8 V C -0.317 175.666 176.094 -0.185 0.000 1.021 8 V CA -0.652 61.615 62.300 -0.055 0.000 0.847 8 V CB 0.685 32.520 31.823 0.021 0.000 0.990 8 V HN 0.278 nan 8.190 nan 0.000 0.444 9 Y N 2.094 122.421 120.300 0.045 0.000 2.562 9 Y HA 0.727 5.277 4.550 -0.000 0.000 0.345 9 Y C -0.383 175.309 175.900 -0.347 0.000 1.045 9 Y CA -1.023 56.992 58.100 -0.142 0.000 1.028 9 Y CB 2.411 40.755 38.460 -0.193 0.000 1.297 9 Y HN 0.545 nan 8.280 nan 0.000 0.463 10 D N 1.632 121.778 120.400 -0.423 0.000 2.726 10 D HA 0.227 4.867 4.640 -0.000 0.000 0.203 10 D C -2.608 173.324 176.300 -0.613 0.000 1.297 10 D CA -1.612 52.028 54.000 -0.600 0.000 0.863 10 D CB 2.684 43.354 40.800 -0.217 0.000 1.669 10 D HN 0.133 nan 8.370 nan 0.000 0.561 11 P HA -0.001 nan 4.420 nan 0.000 0.231 11 P C 1.040 178.189 177.300 -0.250 0.000 1.158 11 P CA 0.797 63.617 63.100 -0.466 0.000 0.763 11 P CB 0.295 31.735 31.700 -0.433 0.000 0.805 12 A N -0.198 122.497 122.820 -0.208 0.000 1.978 12 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 12 A C 2.197 179.670 177.584 -0.185 0.000 1.170 12 A CA 1.448 53.408 52.037 -0.127 0.000 0.636 12 A CB -0.990 17.964 19.000 -0.077 0.000 0.810 12 A HN 0.227 nan 8.150 nan 0.000 0.448 13 Q N -0.677 118.932 119.800 -0.319 0.000 2.061 13 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 13 Q C 2.487 178.265 176.000 -0.370 0.000 0.984 13 Q CA 1.562 57.059 55.803 -0.509 0.000 0.846 13 Q CB -0.394 27.765 28.738 -0.965 0.000 0.902 13 Q HN 0.699 nan 8.270 nan 0.000 0.421 14 A N 1.288 123.975 122.820 -0.222 0.000 1.898 14 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 14 A C 2.060 179.651 177.584 0.011 0.000 1.181 14 A CA 1.462 53.509 52.037 0.016 0.000 0.620 14 A CB -0.534 18.488 19.000 0.036 0.000 0.819 14 A HN 0.249 nan 8.150 nan 0.000 0.442 15 R N -0.089 120.393 120.500 -0.031 0.000 2.083 15 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 15 R C 1.917 178.216 176.300 -0.001 0.000 1.137 15 R CA 1.925 58.020 56.100 -0.007 0.000 0.951 15 R CB -0.453 29.839 30.300 -0.013 0.000 0.851 15 R HN 0.549 nan 8.270 nan 0.000 0.434 16 I N 0.972 121.529 120.570 -0.021 0.000 2.226 16 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 16 I C 2.165 178.292 176.117 0.018 0.000 1.100 16 I CA 1.158 62.453 61.300 -0.008 0.000 1.374 16 I CB -0.332 37.652 38.000 -0.026 0.000 1.057 16 I HN 0.224 nan 8.210 nan 0.000 0.413 17 E N 1.050 121.274 120.200 0.040 0.000 2.106 17 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 17 E C 2.361 178.992 176.600 0.051 0.000 0.984 17 E CA 1.392 57.832 56.400 0.066 0.000 0.806 17 E CB -0.282 29.493 29.700 0.126 0.000 0.750 17 E HN 0.496 nan 8.360 nan 0.000 0.458 18 A N 1.307 124.156 122.820 0.049 0.000 1.969 18 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 18 A C 2.018 179.621 177.584 0.031 0.000 1.169 18 A CA 1.317 53.380 52.037 0.042 0.000 0.635 18 A CB -0.365 18.663 19.000 0.046 0.000 0.810 18 A HN 0.192 nan 8.150 nan 0.000 0.445 19 E N -0.325 119.891 120.200 0.026 0.000 2.106 19 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 19 E C 2.229 178.843 176.600 0.023 0.000 0.984 19 E CA 1.166 57.578 56.400 0.021 0.000 0.806 19 E CB -0.099 29.609 29.700 0.014 0.000 0.750 19 E HN 0.564 nan 8.360 nan 0.000 0.458 20 S N 0.254 115.969 115.700 0.025 0.000 2.382 20 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 20 S C 2.149 176.764 174.600 0.024 0.000 1.027 20 S CA 0.669 58.885 58.200 0.026 0.000 0.991 20 S CB -0.064 63.152 63.200 0.027 0.000 0.823 20 S HN 0.062 nan 8.310 nan 0.000 0.469 21 V N 1.938 121.867 119.914 0.024 0.000 2.287 21 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 21 V C 2.414 178.521 176.094 0.021 0.000 1.053 21 V CA 1.912 64.224 62.300 0.020 0.000 1.027 21 V CB -0.490 31.346 31.823 0.023 0.000 0.646 21 V HN 0.443 nan 8.190 nan 0.000 0.447 22 K N -0.055 120.359 120.400 0.023 0.000 2.097 22 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 22 K C 2.193 178.810 176.600 0.028 0.000 1.050 22 K CA 1.358 57.658 56.287 0.023 0.000 0.938 22 K CB -0.287 32.225 32.500 0.020 0.000 0.718 22 K HN 0.426 nan 8.250 nan 0.000 0.442 23 A N 1.341 124.179 122.820 0.030 0.000 1.933 23 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 23 A C 2.033 179.649 177.584 0.054 0.000 1.175 23 A CA 1.387 53.447 52.037 0.038 0.000 0.628 23 A CB -0.513 18.508 19.000 0.036 0.000 0.814 23 A HN 0.336 nan 8.150 nan 0.000 0.444 24 I N -0.646 119.951 120.570 0.046 0.000 2.252 24 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 24 I C 2.746 178.896 176.117 0.056 0.000 1.102 24 I CA 1.397 62.727 61.300 0.050 0.000 1.385 24 I CB -0.440 37.564 38.000 0.007 0.000 1.064 24 I HN 0.437 nan 8.210 nan 0.000 0.414 25 Q N 0.570 120.393 119.800 0.039 0.000 2.124 25 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 25 Q C 2.053 178.087 176.000 0.057 0.000 0.977 25 Q CA 1.512 57.338 55.803 0.039 0.000 0.850 25 Q CB -0.141 28.613 28.738 0.026 0.000 0.901 25 Q HN 0.549 nan 8.270 nan 0.000 0.429 26 E N 0.788 121.022 120.200 0.056 0.000 2.106 26 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 26 E C 1.838 178.485 176.600 0.079 0.000 0.984 26 E CA 0.833 57.265 56.400 0.054 0.000 0.806 26 E CB 0.077 29.802 29.700 0.041 0.000 0.750 26 E HN 0.237 nan 8.360 nan 0.000 0.458 27 K N 0.181 120.653 120.400 0.120 0.000 2.148 27 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 27 K C 2.075 178.845 176.600 0.283 0.000 1.050 27 K CA 0.981 57.378 56.287 0.183 0.000 0.942 27 K CB -0.016 32.661 32.500 0.294 0.000 0.724 27 K HN 0.128 nan 8.250 nan 0.000 0.446 28 M N 0.193 119.958 119.600 0.274 0.000 2.229 28 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 28 M C 2.221 178.620 176.300 0.165 0.000 1.063 28 M CA 1.267 56.732 55.300 0.275 0.000 1.114 28 M CB -0.176 32.496 32.600 0.119 0.000 1.387 28 M HN 0.147 nan 8.290 nan 0.000 0.420 29 A N -0.059 122.823 122.820 0.104 0.000 2.119 29 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 29 A C 2.080 179.691 177.584 0.046 0.000 1.153 29 A CA 1.485 53.559 52.037 0.062 0.000 0.692 29 A CB -0.492 18.534 19.000 0.043 0.000 0.799 29 A HN 0.480 nan 8.150 nan 0.000 0.458 30 A N -1.200 121.647 122.820 0.044 0.000 2.390 30 A HA 0.302 4.622 4.320 -0.000 0.000 0.232 30 A C 0.485 178.046 177.584 -0.038 0.000 1.233 30 A CA 0.149 52.185 52.037 -0.002 0.000 0.907 30 A CB 0.044 19.033 19.000 -0.019 0.000 0.967 30 A HN 0.338 nan 8.150 nan 0.000 0.512 31 N N 0.770 119.462 118.700 -0.013 0.000 2.594 31 N HA 0.159 4.899 4.740 -0.000 0.000 0.280 31 N C -1.163 174.406 175.510 0.098 0.000 1.156 31 N CA -0.208 52.805 53.050 -0.062 0.000 0.831 31 N CB 1.402 39.648 38.487 -0.401 0.000 1.379 31 N HN 0.168 nan 8.380 nan 0.000 0.536 32 D N 0.939 121.379 120.400 0.068 0.000 2.325 32 D HA 0.025 4.665 4.640 -0.000 0.000 0.225 32 D C -0.004 176.354 176.300 0.097 0.000 1.096 32 D CA -0.233 53.821 54.000 0.089 0.000 0.844 32 D CB -0.263 40.566 40.800 0.050 0.000 0.925 32 D HN 0.542 nan 8.370 nan 0.000 0.513 33 D N 0.047 120.517 120.400 0.118 0.000 2.493 33 D HA -0.070 4.570 4.640 -0.000 0.000 0.240 33 D C 1.328 177.715 176.300 0.144 0.000 1.142 33 D CA -0.397 53.679 54.000 0.126 0.000 0.872 33 D CB 0.706 41.588 40.800 0.138 0.000 1.173 33 D HN -0.038 nan 8.370 nan 0.000 0.467 34 L N 4.643 125.910 121.223 0.072 0.000 1.990 34 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 34 L C 1.599 178.426 176.870 -0.071 0.000 1.072 34 L CA 2.066 56.888 54.840 -0.030 0.000 0.755 34 L CB -0.923 41.061 42.059 -0.126 0.000 0.889 34 L HN 0.688 nan 8.230 nan 0.000 0.432 35 H N -2.184 116.929 119.070 0.072 0.000 2.421 35 H HA -0.162 4.394 4.556 0.000 0.000 0.298 35 H C 1.753 177.129 175.328 0.080 0.000 1.087 35 H CA 2.133 58.219 56.048 0.062 0.000 1.330 35 H CB -0.287 29.513 29.762 0.062 0.000 1.388 35 H HN 0.454 nan 8.280 nan 0.000 0.526 36 F N 1.382 121.392 119.950 0.100 0.000 2.146 36 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 36 F C 2.136 177.953 175.800 0.028 0.000 1.096 36 F CA 1.077 59.111 58.000 0.057 0.000 1.275 36 F CB -0.047 38.978 39.000 0.043 0.000 1.008 36 F HN 0.036 nan 8.300 nan 0.000 0.480 37 Q N 0.625 120.416 119.800 -0.015 0.000 2.135 37 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 37 Q C 2.498 178.400 176.000 -0.164 0.000 0.981 37 Q CA 2.004 57.742 55.803 -0.109 0.000 0.856 37 Q CB -0.530 28.206 28.738 -0.002 0.000 0.902 37 Q HN 0.531 nan 8.270 nan 0.000 0.425 38 I N 0.222 120.721 120.570 -0.118 0.000 2.142 38 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 38 I C 2.538 178.582 176.117 -0.123 0.000 1.078 38 I CA 1.159 62.397 61.300 -0.103 0.000 1.343 38 I CB -0.274 37.677 38.000 -0.080 0.000 1.046 38 I HN 0.151 nan 8.210 nan 0.000 0.405 39 R N 0.783 121.199 120.500 -0.140 0.000 2.081 39 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 39 R C 2.448 178.607 176.300 -0.234 0.000 1.131 39 R CA 1.527 57.537 56.100 -0.150 0.000 0.960 39 R CB -0.518 29.714 30.300 -0.114 0.000 0.856 39 R HN 0.380 nan 8.270 nan 0.000 0.436 40 A N 0.437 122.999 122.820 -0.431 0.000 1.933 40 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 40 A C 2.166 179.624 177.584 -0.210 0.000 1.175 40 A CA 1.882 53.672 52.037 -0.413 0.000 0.628 40 A CB -0.699 17.908 19.000 -0.655 0.000 0.814 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 T N -0.438 114.012 114.554 -0.173 0.000 2.737 41 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 41 T C 1.903 176.556 174.700 -0.078 0.000 1.038 41 T CA 1.492 63.531 62.100 -0.102 0.000 1.144 41 T CB -0.412 68.406 68.868 -0.083 0.000 0.866 41 T HN 0.150 nan 8.240 nan 0.000 0.434 42 V N 1.485 121.350 119.914 -0.081 0.000 2.255 42 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 42 V C 2.389 178.453 176.094 -0.050 0.000 1.051 42 V CA 1.607 63.873 62.300 -0.056 0.000 1.018 42 V CB -0.578 31.215 31.823 -0.050 0.000 0.641 42 V HN 0.478 nan 8.190 nan 0.000 0.445 43 I N -0.230 120.302 120.570 -0.063 0.000 2.315 43 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 43 I C 2.546 178.641 176.117 -0.036 0.000 1.117 43 I CA 1.740 63.012 61.300 -0.046 0.000 1.404 43 I CB -0.409 37.560 38.000 -0.052 0.000 1.071 43 I HN 0.287 nan 8.210 nan 0.000 0.419 44 K N 1.224 121.596 120.400 -0.047 0.000 2.097 44 K HA -0.269 4.051 4.320 -0.000 0.000 0.206 44 K C 2.041 178.629 176.600 -0.019 0.000 1.049 44 K CA 1.733 58.002 56.287 -0.029 0.000 0.933 44 K CB 0.001 32.479 32.500 -0.036 0.000 0.717 44 K HN 0.084 nan 8.250 nan 0.000 0.442 45 E N 0.804 120.988 120.200 -0.026 0.000 2.085 45 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 45 E C 1.974 178.565 176.600 -0.016 0.000 0.994 45 E CA 1.782 58.170 56.400 -0.020 0.000 0.801 45 E CB 0.047 29.732 29.700 -0.025 0.000 0.743 45 E HN 0.414 nan 8.360 nan 0.000 0.453 46 Q N -0.617 119.172 119.800 -0.017 0.000 2.079 46 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 46 Q C 2.157 178.154 176.000 -0.005 0.000 0.974 46 Q CA 1.190 56.984 55.803 -0.015 0.000 0.840 46 Q CB -0.056 28.673 28.738 -0.015 0.000 0.898 46 Q HN 0.099 nan 8.270 nan 0.000 0.430 47 R N 0.509 121.011 120.500 0.003 0.000 2.090 47 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 47 R C 2.082 178.398 176.300 0.027 0.000 1.110 47 R CA 1.239 57.351 56.100 0.020 0.000 0.973 47 R CB -1.112 29.201 30.300 0.022 0.000 0.869 47 R HN 0.270 nan 8.270 nan 0.000 0.440 48 A N 1.321 124.151 122.820 0.017 0.000 1.933 48 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 48 A C 2.182 179.777 177.584 0.018 0.000 1.175 48 A CA 1.683 53.733 52.037 0.021 0.000 0.628 48 A CB -0.330 18.677 19.000 0.012 0.000 0.814 48 A HN 0.308 nan 8.150 nan 0.000 0.444 49 E N 0.315 120.519 120.200 0.005 0.000 2.077 49 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 49 E C 1.799 178.398 176.600 -0.001 0.000 0.989 49 E CA 1.325 57.724 56.400 -0.001 0.000 0.800 49 E CB -0.432 29.258 29.700 -0.017 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.452 50 L N -0.115 121.102 121.223 -0.011 0.000 2.046 50 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 50 L C 2.539 179.389 176.870 -0.034 0.000 1.077 50 L CA 1.121 55.929 54.840 -0.055 0.000 0.747 50 L CB -0.611 41.443 42.059 -0.008 0.000 0.896 50 L HN 0.242 nan 8.230 nan 0.000 0.432 51 A N 0.134 122.999 122.820 0.076 0.000 1.902 51 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 51 A C 2.326 179.964 177.584 0.090 0.000 1.181 51 A CA 1.736 53.853 52.037 0.134 0.000 0.623 51 A CB -0.344 18.713 19.000 0.096 0.000 0.818 51 A HN 0.322 nan 8.150 nan 0.000 0.443 52 K N -1.489 118.942 120.400 0.051 0.000 2.057 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 52 K C 2.109 178.740 176.600 0.051 0.000 1.049 52 K CA 1.629 57.940 56.287 0.039 0.000 0.931 52 K CB -0.357 32.157 32.500 0.022 0.000 0.714 52 K HN 0.725 nan 8.250 nan 0.000 0.440 53 H N 0.783 119.813 119.070 -0.065 0.000 2.319 53 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 53 H C 1.968 177.277 175.328 -0.032 0.000 1.092 53 H CA 1.872 57.869 56.048 -0.084 0.000 1.302 53 H CB -0.059 29.588 29.762 -0.192 0.000 1.373 53 H HN 0.265 nan 8.280 nan 0.000 0.497 54 H N -0.051 118.981 119.070 -0.063 0.000 2.353 54 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 54 H C 2.612 177.900 175.328 -0.067 0.000 1.090 54 H CA 1.512 57.491 56.048 -0.115 0.000 1.327 54 H CB -0.309 29.425 29.762 -0.047 0.000 1.383 54 H HN 0.372 nan 8.280 nan 0.000 0.508 55 L N 0.369 121.655 121.223 0.104 0.000 2.056 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 55 L C 2.159 179.122 176.870 0.154 0.000 1.078 55 L CA 0.987 55.891 54.840 0.106 0.000 0.749 55 L CB -0.275 41.829 42.059 0.075 0.000 0.901 55 L HN 0.104 nan 8.230 nan 0.000 0.433 56 D N -0.125 120.337 120.400 0.102 0.000 2.123 56 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 56 D C 2.316 178.777 176.300 0.267 0.000 0.992 56 D CA 1.099 55.213 54.000 0.190 0.000 0.833 56 D CB -0.198 40.676 40.800 0.123 0.000 0.954 56 D HN 0.090 nan 8.370 nan 0.000 0.455 57 V N 0.978 120.947 119.914 0.092 0.000 2.343 57 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 57 V C 2.630 178.851 176.094 0.212 0.000 1.051 57 V CA 1.066 63.442 62.300 0.127 0.000 1.036 57 V CB -0.404 31.442 31.823 0.039 0.000 0.654 57 V HN 0.205 nan 8.190 nan 0.000 0.451 58 L N -1.603 119.729 121.223 0.183 0.000 2.046 58 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 58 L C 2.321 179.385 176.870 0.323 0.000 1.077 58 L CA 2.240 57.142 54.840 0.103 0.000 0.747 58 L CB -0.564 41.528 42.059 0.056 0.000 0.896 58 L HN 0.542 nan 8.230 nan 0.000 0.432 59 W N 1.054 122.537 121.300 0.305 0.000 2.355 59 W HA -0.242 4.418 4.660 -0.000 0.000 0.309 59 W C 2.924 179.682 176.519 0.398 0.000 1.206 59 W CA 1.976 59.591 57.345 0.450 0.000 1.284 59 W CB -0.220 29.428 29.460 0.313 0.000 1.145 59 W HN 0.229 nan 8.180 nan 0.000 0.502 60 S N -1.133 114.734 115.700 0.278 0.000 2.425 60 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 60 S C 1.249 175.866 174.600 0.028 0.000 1.024 60 S CA 1.412 59.613 58.200 0.001 0.000 0.951 60 S CB -0.327 62.979 63.200 0.176 0.000 0.796 60 S HN 0.186 nan 8.310 nan 0.000 0.498 61 D N -0.392 120.070 120.400 0.103 0.000 2.490 61 D HA 0.185 4.824 4.640 -0.000 0.000 0.244 61 D C 1.530 177.799 176.300 -0.052 0.000 0.979 61 D CA 0.585 54.647 54.000 0.103 0.000 0.924 61 D CB -0.492 40.476 40.800 0.280 0.000 1.075 61 D HN 0.423 nan 8.370 nan 0.000 0.488 62 Y N 0.847 120.892 120.300 -0.426 0.000 2.153 62 Y HA 0.085 4.635 4.550 -0.000 0.000 0.289 62 Y C 0.157 175.781 175.900 -0.459 0.000 1.119 62 Y CA 0.619 58.216 58.100 -0.837 0.000 1.116 62 Y CB -0.304 37.337 38.460 -1.364 0.000 1.004 62 Y HN -0.271 nan 8.280 nan 0.000 0.501 63 F N 3.361 123.105 119.950 -0.343 0.000 2.543 63 F HA 0.171 4.698 4.527 -0.000 0.000 0.375 63 F C 0.384 176.006 175.800 -0.297 0.000 1.075 63 F CA -0.171 57.582 58.000 -0.412 0.000 1.225 63 F CB 0.193 38.865 39.000 -0.546 0.000 1.099 63 F HN -0.054 nan 8.300 nan 0.000 0.561 64 K N 4.853 125.225 120.400 -0.047 0.000 2.211 64 K HA 0.362 4.682 4.320 -0.000 0.000 0.237 64 K C -1.797 174.735 176.600 -0.114 0.000 1.002 64 K CA -2.001 54.191 56.287 -0.158 0.000 0.885 64 K CB 0.596 32.901 32.500 -0.324 0.000 1.136 64 K HN 0.089 nan 8.250 nan 0.000 0.448 65 P HA -0.155 nan 4.420 nan 0.000 0.217 65 P C -1.515 175.800 177.300 0.025 0.000 1.158 65 P CA 1.884 65.064 63.100 0.132 0.000 0.887 65 P CB -0.605 31.124 31.700 0.049 0.000 0.792 66 P HA -0.171 nan 4.420 nan 0.000 0.218 66 P C 1.171 178.403 177.300 -0.113 0.000 1.148 66 P CA 1.526 64.531 63.100 -0.158 0.000 0.822 66 P CB -0.490 31.051 31.700 -0.265 0.000 0.784 67 H N -2.587 116.404 119.070 -0.131 0.000 2.357 67 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 67 H C 1.537 176.743 175.328 -0.203 0.000 1.082 67 H CA 0.780 56.724 56.048 -0.174 0.000 1.342 67 H CB -0.545 29.018 29.762 -0.332 0.000 1.389 67 H HN 0.091 nan 8.280 nan 0.000 0.511 68 F N 1.082 121.059 119.950 0.045 0.000 2.293 68 F HA -0.109 4.418 4.527 -0.000 0.000 0.300 68 F C 2.229 178.035 175.800 0.010 0.000 1.086 68 F CA 0.719 58.678 58.000 -0.068 0.000 1.375 68 F CB -0.007 38.896 39.000 -0.163 0.000 1.045 68 F HN 0.149 nan 8.300 nan 0.000 0.516 69 E N -0.262 120.035 120.200 0.160 0.000 2.076 69 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 69 E C 2.369 178.983 176.600 0.024 0.000 0.979 69 E CA 1.055 57.507 56.400 0.087 0.000 0.807 69 E CB -0.526 29.202 29.700 0.047 0.000 0.761 69 E HN 0.233 nan 8.360 nan 0.000 0.454 70 S N 0.034 115.734 115.700 0.000 0.000 2.402 70 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 70 S C 0.228 174.599 174.600 -0.381 0.000 1.021 70 S CA 0.831 58.924 58.200 -0.179 0.000 0.974 70 S CB -0.103 63.003 63.200 -0.157 0.000 0.800 70 S HN 0.217 nan 8.310 nan 0.000 0.484 71 Y N 0.246 120.534 120.300 -0.019 0.000 2.863 71 Y HA 0.376 4.926 4.550 -0.000 0.000 0.348 71 Y C -2.335 173.571 175.900 0.010 0.000 1.028 71 Y CA -2.453 55.631 58.100 -0.027 0.000 1.213 71 Y CB 0.750 39.152 38.460 -0.097 0.000 1.120 71 Y HN 0.073 nan 8.280 nan 0.000 0.598 72 P HA -0.213 nan 4.420 nan 0.000 0.223 72 P C 1.309 178.694 177.300 0.142 0.000 1.144 72 P CA 1.379 64.556 63.100 0.128 0.000 0.783 72 P CB 0.416 32.163 31.700 0.078 0.000 0.771 73 E N -0.504 119.778 120.200 0.137 0.000 2.447 73 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 73 E C 1.661 178.328 176.600 0.112 0.000 1.028 73 E CA 0.033 56.505 56.400 0.119 0.000 0.876 73 E CB -0.464 29.301 29.700 0.108 0.000 0.885 73 E HN 0.070 nan 8.360 nan 0.000 0.500 74 L N 2.073 123.359 121.223 0.105 0.000 2.012 74 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 74 L C 2.257 179.206 176.870 0.133 0.000 1.073 74 L CA 1.922 56.778 54.840 0.027 0.000 0.748 74 L CB -0.888 41.088 42.059 -0.137 0.000 0.891 74 L HN 0.244 nan 8.230 nan 0.000 0.431 75 H N -0.997 118.228 119.070 0.257 0.000 2.319 75 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 75 H C 2.109 177.453 175.328 0.027 0.000 1.092 75 H CA 2.095 58.260 56.048 0.195 0.000 1.302 75 H CB -0.699 29.123 29.762 0.101 0.000 1.373 75 H HN 0.368 nan 8.280 nan 0.000 0.497 76 T N 1.863 116.505 114.554 0.147 0.000 2.746 76 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 76 T C 2.233 176.900 174.700 -0.055 0.000 1.039 76 T CA 1.081 63.195 62.100 0.023 0.000 1.142 76 T CB -0.478 68.410 68.868 0.033 0.000 0.866 76 T HN 0.085 nan 8.240 nan 0.000 0.444 77 L N 1.486 122.696 121.223 -0.020 0.000 2.012 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 77 L C 2.417 179.202 176.870 -0.142 0.000 1.073 77 L CA 1.656 56.453 54.840 -0.072 0.000 0.748 77 L CB -0.837 41.230 42.059 0.013 0.000 0.891 77 L HN 0.091 nan 8.230 nan 0.000 0.431 78 V N 0.278 120.153 119.914 -0.065 0.000 2.427 78 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 78 V C 2.524 178.491 176.094 -0.212 0.000 1.051 78 V CA 1.955 64.203 62.300 -0.087 0.000 1.048 78 V CB -1.063 30.763 31.823 0.005 0.000 0.666 78 V HN 0.626 nan 8.190 nan 0.000 0.456 79 N N 0.246 118.799 118.700 -0.245 0.000 2.166 79 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 79 N C 1.860 177.212 175.510 -0.263 0.000 1.019 79 N CA 1.598 54.484 53.050 -0.273 0.000 0.856 79 N CB 0.081 38.428 38.487 -0.233 0.000 0.993 79 N HN 0.622 nan 8.380 nan 0.000 0.426 80 E N 0.318 120.314 120.200 -0.339 0.000 2.106 80 E HA -0.091 4.258 4.350 -0.000 0.000 0.192 80 E C 2.005 178.251 176.600 -0.590 0.000 0.984 80 E CA 0.846 56.943 56.400 -0.505 0.000 0.806 80 E CB -0.066 29.163 29.700 -0.786 0.000 0.750 80 E HN 0.396 nan 8.360 nan 0.000 0.458 81 A N 1.327 123.836 122.820 -0.518 0.000 1.877 81 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 81 A C 2.575 180.105 177.584 -0.090 0.000 1.186 81 A CA 1.778 53.684 52.037 -0.219 0.000 0.620 81 A CB -0.919 18.039 19.000 -0.070 0.000 0.822 81 A HN 0.231 nan 8.150 nan 0.000 0.443 82 V N -2.178 117.664 119.914 -0.119 0.000 2.515 82 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 82 V C 1.978 178.031 176.094 -0.069 0.000 1.058 82 V CA 2.222 64.475 62.300 -0.079 0.000 1.064 82 V CB -0.873 30.885 31.823 -0.109 0.000 0.675 82 V HN 0.476 nan 8.190 nan 0.000 0.461 83 K N 1.045 121.385 120.400 -0.100 0.000 2.148 83 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 83 K C 2.390 178.977 176.600 -0.021 0.000 1.050 83 K CA 1.311 57.557 56.287 -0.068 0.000 0.942 83 K CB -0.414 32.033 32.500 -0.088 0.000 0.724 83 K HN 0.582 nan 8.250 nan 0.000 0.446 84 A N 1.183 124.005 122.820 0.002 0.000 1.969 84 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 84 A C 2.023 179.643 177.584 0.059 0.000 1.169 84 A CA 1.099 53.187 52.037 0.086 0.000 0.635 84 A CB -0.444 18.695 19.000 0.232 0.000 0.810 84 A HN 0.150 nan 8.150 nan 0.000 0.445 85 L N -0.732 120.513 121.223 0.038 0.000 2.156 85 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 85 L C 2.771 179.650 176.870 0.015 0.000 1.095 85 L CA 1.203 56.061 54.840 0.030 0.000 0.770 85 L CB -0.297 41.778 42.059 0.026 0.000 0.914 85 L HN 0.301 nan 8.230 nan 0.000 0.439 86 S N -0.102 115.599 115.700 0.002 0.000 2.383 86 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 86 S C 2.178 176.779 174.600 0.002 0.000 1.026 86 S CA 1.174 59.371 58.200 -0.004 0.000 0.981 86 S CB -0.191 63.000 63.200 -0.015 0.000 0.818 86 S HN 0.495 nan 8.310 nan 0.000 0.472 87 A N 1.368 124.194 122.820 0.010 0.000 1.930 87 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 87 A C 2.302 179.895 177.584 0.015 0.000 1.175 87 A CA 1.563 53.608 52.037 0.014 0.000 0.627 87 A CB -0.899 18.117 19.000 0.026 0.000 0.815 87 A HN 0.503 nan 8.150 nan 0.000 0.443 88 A N -0.119 122.713 122.820 0.020 0.000 1.969 88 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 88 A C 2.067 179.656 177.584 0.008 0.000 1.169 88 A CA 1.670 53.717 52.037 0.017 0.000 0.635 88 A CB -0.378 18.637 19.000 0.024 0.000 0.810 88 A HN 0.538 nan 8.150 nan 0.000 0.445 89 K N -0.293 120.109 120.400 0.004 0.000 2.063 89 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 89 K C 1.642 178.238 176.600 -0.007 0.000 1.048 89 K CA 1.226 57.511 56.287 -0.004 0.000 0.928 89 K CB -0.251 32.246 32.500 -0.006 0.000 0.713 89 K HN 0.411 nan 8.250 nan 0.000 0.442 90 A N 0.793 123.611 122.820 -0.004 0.000 2.359 90 A HA 0.105 4.425 4.320 -0.000 0.000 0.240 90 A C 0.240 177.823 177.584 -0.003 0.000 1.306 90 A CA -0.036 51.998 52.037 -0.005 0.000 0.898 90 A CB 0.126 19.123 19.000 -0.004 0.000 0.956 90 A HN 0.109 nan 8.150 nan 0.000 0.497 91 S N -1.679 114.020 115.700 -0.001 0.000 2.564 91 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 91 S C 0.726 175.327 174.600 0.002 0.000 1.124 91 S CA 0.337 58.538 58.200 0.002 0.000 0.869 91 S CB 1.419 64.623 63.200 0.008 0.000 1.105 91 S HN 0.571 nan 8.310 nan 0.000 0.472 92 T N -0.780 113.777 114.554 0.005 0.000 3.054 92 T HA 0.247 4.597 4.350 -0.000 0.000 0.255 92 T C 0.096 174.806 174.700 0.017 0.000 1.035 92 T CA -0.096 62.010 62.100 0.010 0.000 0.941 92 T CB -0.142 68.734 68.868 0.013 0.000 1.026 92 T HN 0.473 nan 8.240 nan 0.000 0.533 93 D N 2.958 123.367 120.400 0.014 0.000 2.339 93 D HA 0.229 4.869 4.640 -0.000 0.000 0.256 93 D C -1.727 174.582 176.300 0.015 0.000 1.214 93 D CA -2.374 51.635 54.000 0.014 0.000 0.877 93 D CB 1.843 42.650 40.800 0.011 0.000 1.111 93 D HN 0.016 nan 8.370 nan 0.000 0.478 94 P HA -0.118 nan 4.420 nan 0.000 0.221 94 P C 0.877 178.183 177.300 0.011 0.000 1.145 94 P CA 1.078 64.187 63.100 0.016 0.000 0.795 94 P CB 0.232 31.943 31.700 0.017 0.000 0.775 95 A N -0.347 122.478 122.820 0.008 0.000 1.972 95 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 95 A C 2.230 179.816 177.584 0.004 0.000 1.169 95 A CA 2.365 54.404 52.037 0.002 0.000 0.635 95 A CB -1.865 17.136 19.000 0.001 0.000 0.810 95 A HN 0.345 nan 8.150 nan 0.000 0.446 96 T N -2.998 111.563 114.554 0.012 0.000 2.857 96 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 96 T C 1.894 176.609 174.700 0.025 0.000 1.048 96 T CA 1.461 63.573 62.100 0.020 0.000 1.139 96 T CB -0.771 68.110 68.868 0.021 0.000 0.874 96 T HN 0.366 nan 8.240 nan 0.000 0.455 97 G N 0.873 109.685 108.800 0.020 0.000 2.408 97 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 97 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 97 G C 1.649 176.561 174.900 0.019 0.000 1.150 97 G CA 0.858 45.972 45.100 0.024 0.000 0.776 97 G HN 0.527 nan 8.290 nan 0.000 0.542 98 Q N 0.663 120.467 119.800 0.007 0.000 2.119 98 Q HA 0.000 4.340 4.340 -0.000 0.000 0.201 98 Q C 2.333 178.318 176.000 -0.025 0.000 0.972 98 Q CA 1.721 57.521 55.803 -0.006 0.000 0.847 98 Q CB -0.311 28.420 28.738 -0.012 0.000 0.903 98 Q HN 0.542 nan 8.270 nan 0.000 0.433 99 K N -0.846 119.539 120.400 -0.025 0.000 2.057 99 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 99 K C 1.845 178.433 176.600 -0.020 0.000 1.049 99 K CA 1.222 57.468 56.287 -0.068 0.000 0.931 99 K CB -0.278 32.209 32.500 -0.021 0.000 0.714 99 K HN 0.249 nan 8.250 nan 0.000 0.440 100 A N 1.234 124.097 122.820 0.071 0.000 1.902 100 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 100 A C 2.095 179.742 177.584 0.105 0.000 1.181 100 A CA 1.229 53.350 52.037 0.140 0.000 0.623 100 A CB -0.584 18.474 19.000 0.097 0.000 0.818 100 A HN 0.323 nan 8.150 nan 0.000 0.443 101 L N -0.446 120.806 121.223 0.047 0.000 2.131 101 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 101 L C 1.973 178.855 176.870 0.020 0.000 1.092 101 L CA 1.290 56.151 54.840 0.034 0.000 0.759 101 L CB -0.568 41.501 42.059 0.016 0.000 0.903 101 L HN 0.317 nan 8.230 nan 0.000 0.435 102 D N -0.842 119.537 120.400 -0.035 0.000 2.117 102 D HA -0.194 4.445 4.640 -0.000 0.000 0.198 102 D C 2.067 178.335 176.300 -0.053 0.000 0.982 102 D CA 1.401 55.347 54.000 -0.090 0.000 0.828 102 D CB -0.160 40.517 40.800 -0.206 0.000 0.967 102 D HN 0.267 nan 8.370 nan 0.000 0.464 103 Y N 0.892 121.203 120.300 0.020 0.000 2.242 103 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 103 Y C 2.419 178.335 175.900 0.026 0.000 1.137 103 Y CA 0.239 58.352 58.100 0.021 0.000 1.181 103 Y CB -0.489 37.980 38.460 0.016 0.000 0.989 103 Y HN -0.032 nan 8.280 nan 0.000 0.527 104 I N -0.694 119.987 120.570 0.185 0.000 2.286 104 I HA -0.319 3.851 4.170 -0.000 0.000 0.248 104 I C 2.511 178.684 176.117 0.094 0.000 1.115 104 I CA 1.146 62.515 61.300 0.114 0.000 1.392 104 I CB -0.552 37.495 38.000 0.078 0.000 1.065 104 I HN 0.159 nan 8.210 nan 0.000 0.418 105 A N 0.158 123.027 122.820 0.082 0.000 1.933 105 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 105 A C 2.256 179.896 177.584 0.094 0.000 1.175 105 A CA 1.493 53.575 52.037 0.075 0.000 0.628 105 A CB -0.516 18.512 19.000 0.047 0.000 0.814 105 A HN 0.464 nan 8.150 nan 0.000 0.444 106 Q N -0.629 119.232 119.800 0.100 0.000 2.079 106 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 106 Q C 2.008 178.066 176.000 0.097 0.000 0.974 106 Q CA 1.438 57.303 55.803 0.104 0.000 0.840 106 Q CB -0.275 28.542 28.738 0.132 0.000 0.898 106 Q HN 0.747 nan 8.270 nan 0.000 0.430 107 I N 0.624 121.258 120.570 0.107 0.000 2.252 107 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 107 I C 1.942 178.140 176.117 0.135 0.000 1.102 107 I CA 1.310 62.673 61.300 0.105 0.000 1.385 107 I CB -0.211 37.862 38.000 0.121 0.000 1.064 107 I HN 0.222 nan 8.210 nan 0.000 0.414 108 D N 1.005 121.479 120.400 0.123 0.000 2.117 108 D HA -0.258 4.382 4.640 -0.000 0.000 0.197 108 D C 2.229 178.710 176.300 0.301 0.000 0.987 108 D CA 1.352 55.455 54.000 0.171 0.000 0.829 108 D CB 0.055 40.962 40.800 0.180 0.000 0.961 108 D HN 0.109 nan 8.370 nan 0.000 0.460 109 K N 0.020 120.551 120.400 0.219 0.000 2.026 109 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 109 K C 2.150 178.845 176.600 0.157 0.000 1.048 109 K CA 1.219 57.632 56.287 0.211 0.000 0.929 109 K CB -0.150 32.432 32.500 0.136 0.000 0.713 109 K HN 0.240 nan 8.250 nan 0.000 0.439 110 I N 0.509 121.104 120.570 0.042 0.000 2.315 110 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 110 I C 2.207 178.273 176.117 -0.085 0.000 1.117 110 I CA 0.900 62.089 61.300 -0.185 0.000 1.404 110 I CB -0.297 37.436 38.000 -0.446 0.000 1.071 110 I HN 0.187 nan 8.210 nan 0.000 0.419 111 F N 1.082 120.980 119.950 -0.087 0.000 2.069 111 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 111 F C 2.063 177.628 175.800 -0.391 0.000 1.113 111 F CA 1.746 59.577 58.000 -0.282 0.000 1.214 111 F CB -0.555 38.103 39.000 -0.570 0.000 0.978 111 F HN -0.012 nan 8.300 nan 0.000 0.474 112 W N 1.002 122.321 121.300 0.032 0.000 2.425 112 W HA -0.068 4.591 4.660 -0.000 0.000 0.277 112 W C 2.334 178.801 176.519 -0.087 0.000 1.231 112 W CA 1.151 58.458 57.345 -0.063 0.000 1.248 112 W CB -0.432 29.072 29.460 0.073 0.000 1.117 112 W HN 0.089 nan 8.180 nan 0.000 0.568 113 E N -0.489 119.787 120.200 0.127 0.000 2.150 113 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 113 E C 2.141 178.780 176.600 0.064 0.000 0.985 113 E CA 1.836 58.309 56.400 0.122 0.000 0.814 113 E CB -0.485 29.316 29.700 0.169 0.000 0.752 113 E HN 0.309 nan 8.360 nan 0.000 0.466 114 T N -0.723 113.791 114.554 -0.066 0.000 3.055 114 T HA 0.015 4.365 4.350 -0.000 0.000 0.265 114 T C 1.650 176.286 174.700 -0.105 0.000 1.111 114 T CA 0.396 62.444 62.100 -0.086 0.000 1.118 114 T CB 0.132 68.809 68.868 -0.318 0.000 0.909 114 T HN -0.104 nan 8.240 nan 0.000 0.501 115 K N 1.328 121.618 120.400 -0.184 0.000 2.243 115 K HA 0.181 4.501 4.320 -0.000 0.000 0.201 115 K C 2.158 178.777 176.600 0.031 0.000 1.051 115 K CA 0.559 56.772 56.287 -0.123 0.000 0.970 115 K CB 0.004 32.403 32.500 -0.169 0.000 0.755 115 K HN 0.474 nan 8.250 nan 0.000 0.465 116 K N 1.042 121.482 120.400 0.066 0.000 1.991 116 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 116 K C 1.422 178.057 176.600 0.059 0.000 1.045 116 K CA 0.761 57.095 56.287 0.078 0.000 0.937 116 K CB -0.201 32.353 32.500 0.090 0.000 0.720 116 K HN 0.027 nan 8.250 nan 0.000 0.438 117 A N 0.000 122.857 122.820 0.062 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 0.072 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486