REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0d_1_J 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 0.000 175.254 175.328 -0.123 0.000 0.993 1 H CA 0.000 55.753 56.048 -0.491 0.000 1.023 1 H CB 0.000 29.572 29.762 -0.317 0.000 1.292 2 C N -0.503 118.861 119.300 0.106 0.000 2.906 2 C HA 0.458 4.918 4.460 0.000 0.000 0.274 2 C C 0.838 175.856 174.990 0.047 0.000 1.257 2 C CA 0.368 59.389 59.018 0.005 0.000 1.695 2 C CB -0.194 27.558 27.740 0.019 0.000 1.958 2 C HN 0.524 nan 8.230 nan 0.000 0.619 3 D N -0.701 119.744 120.400 0.076 0.000 3.090 3 D HA -0.164 4.476 4.640 0.000 0.000 0.215 3 D C 0.599 176.940 176.300 0.067 0.000 1.140 3 D CA 0.910 54.964 54.000 0.090 0.000 0.937 3 D CB -1.360 39.491 40.800 0.084 0.000 1.108 3 D HN 0.514 nan 8.370 nan 0.000 0.420 4 L N 0.632 121.888 121.223 0.055 0.000 2.027 4 L HA 0.170 4.510 4.340 0.000 0.000 0.206 4 L C -1.040 175.858 176.870 0.046 0.000 1.074 4 L CA 1.478 56.344 54.840 0.043 0.000 0.745 4 L CB -1.198 40.881 42.059 0.033 0.000 0.898 4 L HN 0.168 nan 8.230 nan 0.000 0.433 5 P HA 0.151 nan 4.420 nan 0.000 0.281 5 P C 0.390 177.714 177.300 0.040 0.000 1.249 5 P CA -0.112 63.031 63.100 0.072 0.000 0.810 5 P CB 1.364 33.140 31.700 0.125 0.000 1.008 6 C N -1.827 117.472 119.300 -0.002 0.000 2.735 6 C HA 0.513 4.973 4.460 0.000 0.000 0.271 6 C C 1.616 176.584 174.990 -0.037 0.000 1.281 6 C CA 0.421 59.422 59.018 -0.028 0.000 1.719 6 C CB -1.155 26.555 27.740 -0.051 0.000 2.024 6 C HN 0.808 nan 8.230 nan 0.000 0.566 7 G N 0.688 109.480 108.800 -0.013 0.000 2.179 7 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 7 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 7 G C -0.124 174.794 174.900 0.030 0.000 0.977 7 G CA 0.336 45.490 45.100 0.091 0.000 0.641 7 G HN 0.913 nan 8.290 nan 0.000 0.533 8 V N 0.779 120.542 119.914 -0.251 0.000 2.357 8 V HA 0.756 4.876 4.120 0.000 0.000 0.284 8 V C -0.380 175.334 176.094 -0.632 0.000 1.018 8 V CA -0.735 61.372 62.300 -0.323 0.000 0.841 8 V CB 0.886 32.479 31.823 -0.384 0.000 0.991 8 V HN 0.277 nan 8.190 nan 0.000 0.437 9 Y N 2.026 122.197 120.300 -0.216 0.000 2.562 9 Y HA 0.729 5.279 4.550 0.000 0.000 0.345 9 Y C -0.410 175.232 175.900 -0.430 0.000 1.045 9 Y CA -1.070 56.848 58.100 -0.303 0.000 1.028 9 Y CB 2.363 40.643 38.460 -0.300 0.000 1.297 9 Y HN 0.549 nan 8.280 nan 0.000 0.463 10 D N 1.569 121.711 120.400 -0.431 0.000 2.688 10 D HA 0.252 4.892 4.640 0.000 0.000 0.210 10 D C -2.583 173.381 176.300 -0.560 0.000 1.333 10 D CA -1.708 51.957 54.000 -0.559 0.000 0.920 10 D CB 2.629 43.327 40.800 -0.169 0.000 1.554 10 D HN 0.131 nan 8.370 nan 0.000 0.579 11 P HA -0.014 nan 4.420 nan 0.000 0.226 11 P C 1.066 178.244 177.300 -0.203 0.000 1.146 11 P CA 0.855 63.688 63.100 -0.445 0.000 0.773 11 P CB 0.310 31.749 31.700 -0.435 0.000 0.772 12 A N -0.206 122.526 122.820 -0.146 0.000 1.978 12 A HA -0.277 4.043 4.320 0.000 0.000 0.220 12 A C 2.183 179.699 177.584 -0.113 0.000 1.170 12 A CA 1.488 53.485 52.037 -0.067 0.000 0.636 12 A CB -1.002 17.988 19.000 -0.016 0.000 0.810 12 A HN 0.240 nan 8.150 nan 0.000 0.448 13 Q N -0.673 118.996 119.800 -0.219 0.000 2.050 13 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 13 Q C 2.481 178.319 176.000 -0.270 0.000 0.980 13 Q CA 1.512 57.085 55.803 -0.384 0.000 0.840 13 Q CB -0.395 27.868 28.738 -0.792 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.332 124.063 122.820 -0.147 0.000 1.898 14 A HA -0.206 4.114 4.320 0.000 0.000 0.216 14 A C 2.063 179.678 177.584 0.052 0.000 1.181 14 A CA 1.459 53.538 52.037 0.070 0.000 0.620 14 A CB -0.527 18.519 19.000 0.077 0.000 0.819 14 A HN 0.247 nan 8.150 nan 0.000 0.442 15 R N -0.099 120.406 120.500 0.009 0.000 2.083 15 R HA -0.113 4.227 4.340 0.000 0.000 0.237 15 R C 1.944 178.260 176.300 0.027 0.000 1.137 15 R CA 1.916 58.030 56.100 0.023 0.000 0.951 15 R CB -0.455 29.854 30.300 0.016 0.000 0.851 15 R HN 0.539 nan 8.270 nan 0.000 0.434 16 I N 1.058 121.636 120.570 0.013 0.000 2.208 16 I HA -0.263 3.907 4.170 0.000 0.000 0.245 16 I C 2.193 178.335 176.117 0.041 0.000 1.097 16 I CA 1.234 62.547 61.300 0.021 0.000 1.363 16 I CB -0.337 37.667 38.000 0.008 0.000 1.051 16 I HN 0.243 nan 8.210 nan 0.000 0.413 17 E N 0.967 121.206 120.200 0.066 0.000 2.106 17 E HA -0.148 4.202 4.350 0.000 0.000 0.192 17 E C 2.340 178.977 176.600 0.063 0.000 0.984 17 E CA 1.388 57.837 56.400 0.081 0.000 0.806 17 E CB -0.293 29.489 29.700 0.138 0.000 0.750 17 E HN 0.500 nan 8.360 nan 0.000 0.458 18 A N 1.543 124.401 122.820 0.063 0.000 2.015 18 A HA -0.154 4.166 4.320 0.000 0.000 0.219 18 A C 1.985 179.593 177.584 0.040 0.000 1.163 18 A CA 1.063 53.131 52.037 0.052 0.000 0.646 18 A CB -0.183 18.851 19.000 0.056 0.000 0.806 18 A HN 0.049 nan 8.150 nan 0.000 0.448 19 E N 0.117 120.338 120.200 0.036 0.000 2.106 19 E HA -0.083 4.267 4.350 0.000 0.000 0.192 19 E C 2.256 178.874 176.600 0.030 0.000 0.984 19 E CA 1.190 57.607 56.400 0.030 0.000 0.806 19 E CB -0.339 29.376 29.700 0.026 0.000 0.750 19 E HN 0.549 nan 8.360 nan 0.000 0.458 20 S N 0.574 116.294 115.700 0.033 0.000 2.368 20 S HA -0.101 4.369 4.470 0.000 0.000 0.224 20 S C 2.259 176.876 174.600 0.028 0.000 1.029 20 S CA 0.843 59.062 58.200 0.032 0.000 0.988 20 S CB -0.146 63.074 63.200 0.033 0.000 0.838 20 S HN 0.044 nan 8.310 nan 0.000 0.462 21 V N 2.133 122.064 119.914 0.028 0.000 2.255 21 V HA -0.232 3.888 4.120 0.000 0.000 0.247 21 V C 2.436 178.543 176.094 0.022 0.000 1.051 21 V CA 1.998 64.311 62.300 0.022 0.000 1.018 21 V CB -0.535 31.303 31.823 0.025 0.000 0.641 21 V HN 0.458 nan 8.190 nan 0.000 0.445 22 K N 0.076 120.491 120.400 0.025 0.000 2.057 22 K HA -0.157 4.163 4.320 0.000 0.000 0.207 22 K C 2.196 178.813 176.600 0.028 0.000 1.049 22 K CA 1.486 57.787 56.287 0.024 0.000 0.931 22 K CB -0.319 32.194 32.500 0.021 0.000 0.714 22 K HN 0.415 nan 8.250 nan 0.000 0.440 23 A N 1.500 124.339 122.820 0.032 0.000 1.908 23 A HA -0.147 4.173 4.320 0.000 0.000 0.218 23 A C 2.083 179.699 177.584 0.053 0.000 1.181 23 A CA 1.511 53.572 52.037 0.039 0.000 0.627 23 A CB -0.569 18.454 19.000 0.038 0.000 0.818 23 A HN 0.357 nan 8.150 nan 0.000 0.445 24 I N -0.573 120.024 120.570 0.046 0.000 2.226 24 I HA -0.325 3.845 4.170 0.000 0.000 0.245 24 I C 2.795 178.944 176.117 0.053 0.000 1.100 24 I CA 1.583 62.913 61.300 0.049 0.000 1.374 24 I CB -0.460 37.544 38.000 0.007 0.000 1.057 24 I HN 0.454 nan 8.210 nan 0.000 0.413 25 Q N 0.324 120.145 119.800 0.035 0.000 2.084 25 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 25 Q C 2.150 178.182 176.000 0.053 0.000 0.978 25 Q CA 1.218 57.042 55.803 0.035 0.000 0.844 25 Q CB -0.094 28.658 28.738 0.023 0.000 0.898 25 Q HN 0.451 nan 8.270 nan 0.000 0.426 26 E N 1.043 121.274 120.200 0.052 0.000 2.110 26 E HA -0.162 4.188 4.350 0.000 0.000 0.193 26 E C 1.767 178.412 176.600 0.076 0.000 0.988 26 E CA 1.080 57.511 56.400 0.052 0.000 0.804 26 E CB -0.026 29.698 29.700 0.041 0.000 0.745 26 E HN 0.339 nan 8.360 nan 0.000 0.458 27 K N 0.131 120.598 120.400 0.113 0.000 2.148 27 K HA 0.034 4.354 4.320 0.000 0.000 0.204 27 K C 2.177 178.937 176.600 0.267 0.000 1.050 27 K CA 0.754 57.144 56.287 0.172 0.000 0.942 27 K CB -0.095 32.563 32.500 0.264 0.000 0.724 27 K HN 0.091 nan 8.250 nan 0.000 0.446 28 M N 0.150 119.900 119.600 0.250 0.000 2.446 28 M HA -0.105 4.375 4.480 0.000 0.000 0.263 28 M C 2.028 178.432 176.300 0.173 0.000 1.066 28 M CA 1.068 56.525 55.300 0.261 0.000 1.087 28 M CB -0.093 32.569 32.600 0.104 0.000 1.406 28 M HN 0.149 nan 8.290 nan 0.000 0.459 29 A N -0.304 122.582 122.820 0.110 0.000 2.178 29 A HA 0.330 4.650 4.320 0.000 0.000 0.211 29 A C 2.042 179.655 177.584 0.048 0.000 1.157 29 A CA 1.072 53.149 52.037 0.067 0.000 0.780 29 A CB -0.324 18.703 19.000 0.045 0.000 0.828 29 A HN 0.438 nan 8.150 nan 0.000 0.476 30 A N -0.834 122.012 122.820 0.044 0.000 2.348 30 A HA 0.297 4.617 4.320 0.000 0.000 0.224 30 A C 0.470 178.023 177.584 -0.052 0.000 1.227 30 A CA 0.131 52.163 52.037 -0.008 0.000 0.885 30 A CB -0.012 18.971 19.000 -0.028 0.000 0.933 30 A HN 0.332 nan 8.150 nan 0.000 0.506 31 N N 0.556 119.241 118.700 -0.024 0.000 2.549 31 N HA 0.182 4.923 4.740 0.000 0.000 0.290 31 N C -1.271 174.298 175.510 0.099 0.000 1.122 31 N CA -0.172 52.835 53.050 -0.073 0.000 0.885 31 N CB 1.480 39.700 38.487 -0.445 0.000 1.455 31 N HN 0.168 nan 8.380 nan 0.000 0.521 32 D N 0.647 121.089 120.400 0.070 0.000 2.325 32 D HA 0.049 4.689 4.640 0.000 0.000 0.225 32 D C -0.028 176.336 176.300 0.107 0.000 1.096 32 D CA -0.231 53.825 54.000 0.094 0.000 0.844 32 D CB -0.057 40.776 40.800 0.054 0.000 0.925 32 D HN 0.497 nan 8.370 nan 0.000 0.513 33 D N 0.101 120.579 120.400 0.130 0.000 2.493 33 D HA -0.065 4.575 4.640 0.000 0.000 0.240 33 D C 1.247 177.647 176.300 0.168 0.000 1.142 33 D CA -0.328 53.760 54.000 0.146 0.000 0.872 33 D CB 0.715 41.610 40.800 0.159 0.000 1.173 33 D HN 0.002 nan 8.370 nan 0.000 0.467 34 L N 4.801 126.090 121.223 0.110 0.000 2.013 34 L HA -0.207 4.133 4.340 0.000 0.000 0.212 34 L C 1.516 178.353 176.870 -0.056 0.000 1.073 34 L CA 2.065 56.907 54.840 0.004 0.000 0.753 34 L CB -0.872 41.143 42.059 -0.073 0.000 0.890 34 L HN 0.664 nan 8.230 nan 0.000 0.432 35 H N -2.049 117.063 119.070 0.069 0.000 2.389 35 H HA -0.138 4.418 4.556 0.000 0.000 0.299 35 H C 1.750 177.122 175.328 0.072 0.000 1.081 35 H CA 2.061 58.143 56.048 0.058 0.000 1.345 35 H CB -0.415 29.383 29.762 0.059 0.000 1.393 35 H HN 0.449 nan 8.280 nan 0.000 0.520 36 F N 1.599 121.611 119.950 0.103 0.000 2.102 36 F HA -0.207 4.320 4.527 0.000 0.000 0.298 36 F C 2.125 177.941 175.800 0.027 0.000 1.105 36 F CA 1.217 59.251 58.000 0.057 0.000 1.239 36 F CB -0.128 38.898 39.000 0.043 0.000 0.991 36 F HN 0.031 nan 8.300 nan 0.000 0.474 37 Q N 0.648 120.419 119.800 -0.049 0.000 2.135 37 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 37 Q C 2.509 178.397 176.000 -0.187 0.000 0.981 37 Q CA 2.079 57.797 55.803 -0.142 0.000 0.856 37 Q CB -0.617 28.114 28.738 -0.013 0.000 0.902 37 Q HN 0.540 nan 8.270 nan 0.000 0.425 38 I N 0.182 120.668 120.570 -0.140 0.000 2.163 38 I HA -0.282 3.888 4.170 0.000 0.000 0.240 38 I C 2.513 178.547 176.117 -0.138 0.000 1.081 38 I CA 1.120 62.344 61.300 -0.125 0.000 1.353 38 I CB -0.255 37.675 38.000 -0.117 0.000 1.054 38 I HN 0.152 nan 8.210 nan 0.000 0.407 39 R N 0.816 121.227 120.500 -0.148 0.000 2.081 39 R HA -0.141 4.199 4.340 0.000 0.000 0.235 39 R C 2.455 178.620 176.300 -0.225 0.000 1.131 39 R CA 1.485 57.498 56.100 -0.145 0.000 0.960 39 R CB -0.542 29.702 30.300 -0.093 0.000 0.856 39 R HN 0.378 nan 8.270 nan 0.000 0.436 40 A N 0.598 123.167 122.820 -0.419 0.000 1.908 40 A HA -0.171 4.149 4.320 0.000 0.000 0.218 40 A C 2.205 179.660 177.584 -0.214 0.000 1.181 40 A CA 2.033 53.821 52.037 -0.416 0.000 0.627 40 A CB -0.847 17.747 19.000 -0.678 0.000 0.818 40 A HN 0.283 nan 8.150 nan 0.000 0.445 41 T N -0.382 114.063 114.554 -0.181 0.000 2.708 41 T HA -0.112 4.238 4.350 0.000 0.000 0.266 41 T C 1.902 176.552 174.700 -0.083 0.000 1.037 41 T CA 1.546 63.581 62.100 -0.109 0.000 1.146 41 T CB -0.488 68.325 68.868 -0.092 0.000 0.865 41 T HN 0.148 nan 8.240 nan 0.000 0.435 42 V N 1.460 121.323 119.914 -0.085 0.000 2.287 42 V HA -0.160 3.960 4.120 0.000 0.000 0.248 42 V C 2.395 178.457 176.094 -0.052 0.000 1.053 42 V CA 1.608 63.872 62.300 -0.060 0.000 1.027 42 V CB -0.589 31.201 31.823 -0.054 0.000 0.646 42 V HN 0.484 nan 8.190 nan 0.000 0.447 43 I N -0.267 120.265 120.570 -0.063 0.000 2.252 43 I HA -0.231 3.939 4.170 0.000 0.000 0.245 43 I C 2.550 178.645 176.117 -0.036 0.000 1.102 43 I CA 1.702 62.975 61.300 -0.045 0.000 1.385 43 I CB -0.413 37.559 38.000 -0.048 0.000 1.064 43 I HN 0.293 nan 8.210 nan 0.000 0.414 44 K N 1.277 121.649 120.400 -0.047 0.000 2.097 44 K HA -0.269 4.051 4.320 0.000 0.000 0.206 44 K C 2.032 178.619 176.600 -0.021 0.000 1.049 44 K CA 1.749 58.018 56.287 -0.030 0.000 0.933 44 K CB 0.002 32.480 32.500 -0.037 0.000 0.717 44 K HN 0.076 nan 8.250 nan 0.000 0.442 45 E N 0.805 120.987 120.200 -0.029 0.000 2.085 45 E HA -0.209 4.142 4.350 0.000 0.000 0.194 45 E C 1.977 178.565 176.600 -0.019 0.000 0.994 45 E CA 1.777 58.163 56.400 -0.023 0.000 0.801 45 E CB 0.052 29.735 29.700 -0.029 0.000 0.743 45 E HN 0.426 nan 8.360 nan 0.000 0.453 46 Q N -0.606 119.181 119.800 -0.021 0.000 2.046 46 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 46 Q C 2.152 178.145 176.000 -0.011 0.000 0.975 46 Q CA 1.141 56.931 55.803 -0.020 0.000 0.836 46 Q CB -0.061 28.665 28.738 -0.021 0.000 0.896 46 Q HN 0.087 nan 8.270 nan 0.000 0.428 47 R N 0.612 121.112 120.500 -0.001 0.000 2.092 47 R HA 0.003 4.343 4.340 0.000 0.000 0.231 47 R C 2.071 178.386 176.300 0.024 0.000 1.119 47 R CA 1.271 57.382 56.100 0.018 0.000 0.970 47 R CB -1.136 29.178 30.300 0.023 0.000 0.864 47 R HN 0.283 nan 8.270 nan 0.000 0.440 48 A N 1.224 124.052 122.820 0.015 0.000 1.930 48 A HA -0.181 4.139 4.320 0.000 0.000 0.217 48 A C 2.175 179.767 177.584 0.014 0.000 1.175 48 A CA 1.643 53.691 52.037 0.019 0.000 0.627 48 A CB -0.311 18.695 19.000 0.011 0.000 0.815 48 A HN 0.297 nan 8.150 nan 0.000 0.443 49 E N 0.321 120.520 120.200 -0.001 0.000 2.077 49 E HA -0.118 4.232 4.350 0.000 0.000 0.193 49 E C 1.800 178.390 176.600 -0.016 0.000 0.989 49 E CA 1.223 57.617 56.400 -0.010 0.000 0.800 49 E CB -0.423 29.262 29.700 -0.026 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.123 121.081 121.223 -0.031 0.000 2.046 50 L HA -0.125 4.215 4.340 0.000 0.000 0.208 50 L C 2.529 179.356 176.870 -0.072 0.000 1.077 50 L CA 1.112 55.898 54.840 -0.090 0.000 0.747 50 L CB -0.616 41.420 42.059 -0.037 0.000 0.896 50 L HN 0.236 nan 8.230 nan 0.000 0.432 51 A N 0.126 122.982 122.820 0.059 0.000 1.902 51 A HA -0.224 4.096 4.320 0.000 0.000 0.217 51 A C 2.321 179.957 177.584 0.086 0.000 1.181 51 A CA 1.688 53.802 52.037 0.129 0.000 0.623 51 A CB -0.336 18.725 19.000 0.101 0.000 0.818 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 K N -1.479 118.948 120.400 0.046 0.000 2.057 52 K HA -0.194 4.126 4.320 0.000 0.000 0.207 52 K C 2.102 178.728 176.600 0.043 0.000 1.049 52 K CA 1.646 57.954 56.287 0.036 0.000 0.931 52 K CB -0.353 32.159 32.500 0.020 0.000 0.714 52 K HN 0.738 nan 8.250 nan 0.000 0.440 53 H N 0.753 119.775 119.070 -0.079 0.000 2.321 53 H HA -0.131 4.425 4.556 0.000 0.000 0.300 53 H C 1.993 177.297 175.328 -0.040 0.000 1.087 53 H CA 1.842 57.831 56.048 -0.099 0.000 1.319 53 H CB -0.033 29.600 29.762 -0.215 0.000 1.379 53 H HN 0.254 nan 8.280 nan 0.000 0.501 54 H N 0.018 119.060 119.070 -0.046 0.000 2.352 54 H HA -0.104 4.452 4.556 0.000 0.000 0.299 54 H C 2.592 177.890 175.328 -0.049 0.000 1.097 54 H CA 1.547 57.544 56.048 -0.085 0.000 1.311 54 H CB -0.332 29.431 29.762 0.001 0.000 1.377 54 H HN 0.376 nan 8.280 nan 0.000 0.504 55 L N 0.330 121.623 121.223 0.117 0.000 2.056 55 L HA -0.146 4.194 4.340 0.000 0.000 0.207 55 L C 2.158 179.122 176.870 0.157 0.000 1.078 55 L CA 0.979 55.890 54.840 0.118 0.000 0.749 55 L CB -0.277 41.834 42.059 0.087 0.000 0.901 55 L HN 0.099 nan 8.230 nan 0.000 0.433 56 D N -0.096 120.361 120.400 0.095 0.000 2.123 56 D HA -0.159 4.481 4.640 0.000 0.000 0.196 56 D C 2.323 178.769 176.300 0.244 0.000 0.992 56 D CA 1.096 55.199 54.000 0.171 0.000 0.833 56 D CB -0.204 40.652 40.800 0.093 0.000 0.954 56 D HN 0.082 nan 8.370 nan 0.000 0.455 57 V N 0.970 120.922 119.914 0.064 0.000 2.343 57 V HA -0.207 3.913 4.120 0.000 0.000 0.247 57 V C 2.631 178.855 176.094 0.217 0.000 1.051 57 V CA 1.082 63.444 62.300 0.102 0.000 1.036 57 V CB -0.427 31.391 31.823 -0.010 0.000 0.654 57 V HN 0.205 nan 8.190 nan 0.000 0.451 58 L N -1.594 119.745 121.223 0.194 0.000 2.046 58 L HA -0.220 4.120 4.340 0.000 0.000 0.208 58 L C 2.324 179.376 176.870 0.304 0.000 1.077 58 L CA 2.252 57.157 54.840 0.108 0.000 0.747 58 L CB -0.569 41.520 42.059 0.050 0.000 0.896 58 L HN 0.538 nan 8.230 nan 0.000 0.432 59 W N 1.054 122.540 121.300 0.311 0.000 2.355 59 W HA -0.238 4.422 4.660 0.000 0.000 0.309 59 W C 2.945 179.703 176.519 0.398 0.000 1.206 59 W CA 1.964 59.587 57.345 0.462 0.000 1.284 59 W CB -0.223 29.432 29.460 0.325 0.000 1.145 59 W HN 0.229 nan 8.180 nan 0.000 0.502 60 S N -1.019 114.860 115.700 0.298 0.000 2.406 60 S HA -0.086 4.384 4.470 0.000 0.000 0.224 60 S C 1.266 175.885 174.600 0.032 0.000 1.030 60 S CA 1.434 59.646 58.200 0.019 0.000 0.958 60 S CB -0.373 62.941 63.200 0.191 0.000 0.811 60 S HN 0.194 nan 8.310 nan 0.000 0.489 61 D N -0.338 120.129 120.400 0.111 0.000 2.490 61 D HA 0.172 4.812 4.640 0.000 0.000 0.244 61 D C 1.571 177.847 176.300 -0.041 0.000 0.979 61 D CA 0.635 54.703 54.000 0.114 0.000 0.924 61 D CB -0.610 40.367 40.800 0.295 0.000 1.075 61 D HN 0.418 nan 8.370 nan 0.000 0.488 62 Y N 1.052 121.108 120.300 -0.406 0.000 2.114 62 Y HA 0.047 4.597 4.550 0.000 0.000 0.284 62 Y C 0.219 175.832 175.900 -0.478 0.000 1.119 62 Y CA 0.633 58.222 58.100 -0.851 0.000 1.108 62 Y CB -0.381 37.267 38.460 -1.354 0.000 0.995 62 Y HN -0.271 nan 8.280 nan 0.000 0.491 63 F N 3.155 122.913 119.950 -0.319 0.000 2.578 63 F HA 0.169 4.696 4.527 0.000 0.000 0.376 63 F C 0.418 175.999 175.800 -0.365 0.000 1.085 63 F CA -0.099 57.655 58.000 -0.410 0.000 1.260 63 F CB 0.164 38.860 39.000 -0.506 0.000 1.095 63 F HN -0.040 nan 8.300 nan 0.000 0.573 64 K N 4.618 124.920 120.400 -0.163 0.000 2.313 64 K HA 0.386 4.706 4.320 0.000 0.000 0.235 64 K C -1.834 174.653 176.600 -0.189 0.000 1.035 64 K CA -1.985 54.166 56.287 -0.227 0.000 0.868 64 K CB 0.618 32.888 32.500 -0.382 0.000 1.232 64 K HN 0.061 nan 8.250 nan 0.000 0.459 65 P HA -0.129 nan 4.420 nan 0.000 0.216 65 P C -1.526 175.771 177.300 -0.004 0.000 1.157 65 P CA 1.836 65.009 63.100 0.121 0.000 0.880 65 P CB -0.588 31.140 31.700 0.047 0.000 0.791 66 P HA -0.167 nan 4.420 nan 0.000 0.218 66 P C 1.165 178.395 177.300 -0.116 0.000 1.148 66 P CA 1.512 64.508 63.100 -0.172 0.000 0.822 66 P CB -0.484 31.053 31.700 -0.271 0.000 0.784 67 H N -2.583 116.397 119.070 -0.151 0.000 2.357 67 H HA -0.045 4.511 4.556 0.000 0.000 0.301 67 H C 1.538 176.757 175.328 -0.183 0.000 1.082 67 H CA 0.725 56.672 56.048 -0.170 0.000 1.342 67 H CB -0.530 29.037 29.762 -0.324 0.000 1.389 67 H HN 0.084 nan 8.280 nan 0.000 0.511 68 F N 0.857 120.837 119.950 0.051 0.000 2.293 68 F HA -0.099 4.428 4.527 0.000 0.000 0.300 68 F C 2.418 178.221 175.800 0.005 0.000 1.086 68 F CA 1.027 58.990 58.000 -0.062 0.000 1.375 68 F CB -0.134 38.782 39.000 -0.140 0.000 1.045 68 F HN 0.165 nan 8.300 nan 0.000 0.516 69 E N 0.137 120.428 120.200 0.152 0.000 2.051 69 E HA -0.100 4.250 4.350 0.000 0.000 0.189 69 E C 2.212 178.814 176.600 0.004 0.000 0.979 69 E CA 1.559 58.004 56.400 0.074 0.000 0.803 69 E CB -0.323 29.398 29.700 0.034 0.000 0.761 69 E HN 0.097 nan 8.360 nan 0.000 0.451 70 S N -0.879 114.795 115.700 -0.043 0.000 2.402 70 S HA -0.076 4.394 4.470 0.000 0.000 0.229 70 S C -0.163 174.169 174.600 -0.448 0.000 1.021 70 S CA 0.783 58.834 58.200 -0.248 0.000 0.974 70 S CB -0.183 62.842 63.200 -0.292 0.000 0.800 70 S HN 0.293 nan 8.310 nan 0.000 0.484 71 Y N 0.868 121.158 120.300 -0.016 0.000 2.748 71 Y HA 0.320 4.870 4.550 0.000 0.000 0.359 71 Y C -2.013 173.893 175.900 0.010 0.000 1.030 71 Y CA -2.388 55.696 58.100 -0.027 0.000 1.169 71 Y CB 0.878 39.280 38.460 -0.098 0.000 1.127 71 Y HN 0.080 nan 8.280 nan 0.000 0.644 72 P HA -0.211 nan 4.420 nan 0.000 0.226 72 P C 0.796 178.180 177.300 0.139 0.000 1.146 72 P CA 1.451 64.629 63.100 0.131 0.000 0.773 72 P CB 0.490 32.239 31.700 0.083 0.000 0.772 73 E N -0.388 119.892 120.200 0.133 0.000 2.472 73 E HA -0.025 4.326 4.350 0.000 0.000 0.196 73 E C 1.815 178.472 176.600 0.095 0.000 1.033 73 E CA -0.096 56.370 56.400 0.109 0.000 0.886 73 E CB -0.892 28.867 29.700 0.098 0.000 0.944 73 E HN 0.115 nan 8.360 nan 0.000 0.492 74 L N 2.097 123.374 121.223 0.091 0.000 2.012 74 L HA -0.191 4.149 4.340 0.000 0.000 0.210 74 L C 2.337 179.272 176.870 0.109 0.000 1.073 74 L CA 1.926 56.771 54.840 0.008 0.000 0.748 74 L CB -0.878 41.096 42.059 -0.142 0.000 0.891 74 L HN 0.155 nan 8.230 nan 0.000 0.431 75 H N -0.955 118.261 119.070 0.244 0.000 2.289 75 H HA -0.150 4.406 4.556 0.000 0.000 0.296 75 H C 2.116 177.455 175.328 0.018 0.000 1.091 75 H CA 2.122 58.289 56.048 0.199 0.000 1.274 75 H CB -0.722 29.105 29.762 0.107 0.000 1.364 75 H HN 0.370 nan 8.280 nan 0.000 0.490 76 T N 1.803 116.437 114.554 0.132 0.000 2.746 76 T HA -0.121 4.229 4.350 0.000 0.000 0.267 76 T C 2.229 176.877 174.700 -0.085 0.000 1.039 76 T CA 1.020 63.123 62.100 0.003 0.000 1.142 76 T CB -0.456 68.420 68.868 0.014 0.000 0.866 76 T HN 0.080 nan 8.240 nan 0.000 0.444 77 L N 1.491 122.681 121.223 -0.056 0.000 1.989 77 L HA -0.064 4.276 4.340 0.000 0.000 0.211 77 L C 2.417 179.175 176.870 -0.186 0.000 1.071 77 L CA 1.688 56.453 54.840 -0.126 0.000 0.749 77 L CB -0.848 41.192 42.059 -0.032 0.000 0.890 77 L HN 0.093 nan 8.230 nan 0.000 0.431 78 V N 0.247 120.108 119.914 -0.088 0.000 2.358 78 V HA -0.280 3.840 4.120 0.000 0.000 0.246 78 V C 2.529 178.497 176.094 -0.211 0.000 1.047 78 V CA 1.992 64.237 62.300 -0.092 0.000 1.035 78 V CB -1.089 30.739 31.823 0.009 0.000 0.658 78 V HN 0.629 nan 8.190 nan 0.000 0.452 79 N N 0.288 118.835 118.700 -0.256 0.000 2.120 79 N HA -0.212 4.528 4.740 0.000 0.000 0.188 79 N C 1.863 177.222 175.510 -0.252 0.000 1.024 79 N CA 1.759 54.642 53.050 -0.278 0.000 0.852 79 N CB 0.045 38.384 38.487 -0.248 0.000 1.003 79 N HN 0.632 nan 8.380 nan 0.000 0.424 80 E N 0.262 120.265 120.200 -0.327 0.000 2.106 80 E HA -0.088 4.262 4.350 0.000 0.000 0.192 80 E C 2.015 178.323 176.600 -0.487 0.000 0.984 80 E CA 0.824 56.954 56.400 -0.450 0.000 0.806 80 E CB -0.077 29.182 29.700 -0.734 0.000 0.750 80 E HN 0.406 nan 8.360 nan 0.000 0.458 81 A N 1.410 123.952 122.820 -0.463 0.000 1.877 81 A HA -0.167 4.153 4.320 0.000 0.000 0.216 81 A C 2.583 180.142 177.584 -0.042 0.000 1.186 81 A CA 1.780 53.725 52.037 -0.152 0.000 0.620 81 A CB -0.914 18.060 19.000 -0.044 0.000 0.822 81 A HN 0.228 nan 8.150 nan 0.000 0.443 82 V N -2.157 117.704 119.914 -0.088 0.000 2.515 82 V HA -0.172 3.948 4.120 0.000 0.000 0.250 82 V C 1.992 178.058 176.094 -0.048 0.000 1.058 82 V CA 2.220 64.485 62.300 -0.058 0.000 1.064 82 V CB -0.891 30.876 31.823 -0.093 0.000 0.675 82 V HN 0.475 nan 8.190 nan 0.000 0.461 83 K N 1.071 121.427 120.400 -0.073 0.000 2.148 83 K HA 0.094 4.414 4.320 0.000 0.000 0.204 83 K C 2.389 178.991 176.600 0.003 0.000 1.050 83 K CA 1.349 57.608 56.287 -0.046 0.000 0.942 83 K CB -0.432 32.029 32.500 -0.065 0.000 0.724 83 K HN 0.584 nan 8.250 nan 0.000 0.446 84 A N 1.142 123.985 122.820 0.038 0.000 1.969 84 A HA -0.096 4.224 4.320 0.000 0.000 0.218 84 A C 2.025 179.650 177.584 0.069 0.000 1.169 84 A CA 1.099 53.200 52.037 0.105 0.000 0.635 84 A CB -0.433 18.717 19.000 0.250 0.000 0.810 84 A HN 0.149 nan 8.150 nan 0.000 0.445 85 L N -0.755 120.498 121.223 0.050 0.000 2.109 85 L HA -0.107 4.233 4.340 0.000 0.000 0.207 85 L C 2.778 179.659 176.870 0.019 0.000 1.086 85 L CA 1.219 56.081 54.840 0.037 0.000 0.760 85 L CB -0.288 41.791 42.059 0.034 0.000 0.910 85 L HN 0.297 nan 8.230 nan 0.000 0.437 86 S N -0.118 115.588 115.700 0.009 0.000 2.382 86 S HA -0.144 4.326 4.470 0.000 0.000 0.228 86 S C 2.173 176.776 174.600 0.005 0.000 1.027 86 S CA 1.165 59.365 58.200 -0.000 0.000 0.991 86 S CB -0.204 62.990 63.200 -0.010 0.000 0.823 86 S HN 0.494 nan 8.310 nan 0.000 0.469 87 A N 1.339 124.167 122.820 0.013 0.000 1.969 87 A HA 0.164 4.484 4.320 0.000 0.000 0.218 87 A C 2.294 179.886 177.584 0.015 0.000 1.169 87 A CA 1.558 53.605 52.037 0.015 0.000 0.635 87 A CB -0.868 18.148 19.000 0.027 0.000 0.810 87 A HN 0.504 nan 8.150 nan 0.000 0.445 88 A N -0.162 122.669 122.820 0.019 0.000 1.969 88 A HA -0.104 4.216 4.320 0.000 0.000 0.218 88 A C 2.075 179.662 177.584 0.006 0.000 1.169 88 A CA 1.634 53.681 52.037 0.016 0.000 0.635 88 A CB -0.359 18.655 19.000 0.023 0.000 0.810 88 A HN 0.532 nan 8.150 nan 0.000 0.445 89 K N -0.231 120.171 120.400 0.003 0.000 2.063 89 K HA -0.075 4.245 4.320 0.000 0.000 0.208 89 K C 1.820 178.415 176.600 -0.009 0.000 1.048 89 K CA 1.249 57.533 56.287 -0.006 0.000 0.928 89 K CB -0.282 32.214 32.500 -0.007 0.000 0.713 89 K HN 0.409 nan 8.250 nan 0.000 0.442 90 A N 0.762 123.578 122.820 -0.006 0.000 2.276 90 A HA 0.048 4.368 4.320 0.000 0.000 0.212 90 A C 0.502 178.083 177.584 -0.005 0.000 1.230 90 A CA 0.192 52.224 52.037 -0.007 0.000 0.844 90 A CB 0.011 19.008 19.000 -0.005 0.000 0.860 90 A HN 0.142 nan 8.150 nan 0.000 0.486 91 S N -1.944 113.754 115.700 -0.004 0.000 2.564 91 S HA 0.461 4.931 4.470 0.000 0.000 0.274 91 S C 0.702 175.301 174.600 -0.001 0.000 1.124 91 S CA 0.315 58.515 58.200 -0.001 0.000 0.869 91 S CB 1.438 64.641 63.200 0.004 0.000 1.105 91 S HN 0.548 nan 8.310 nan 0.000 0.472 92 T N -0.765 113.790 114.554 0.001 0.000 3.054 92 T HA 0.243 4.593 4.350 0.000 0.000 0.255 92 T C 0.064 174.772 174.700 0.013 0.000 1.035 92 T CA -0.101 62.002 62.100 0.005 0.000 0.941 92 T CB -0.174 68.699 68.868 0.008 0.000 1.026 92 T HN 0.471 nan 8.240 nan 0.000 0.533 93 D N 2.838 123.244 120.400 0.010 0.000 2.339 93 D HA 0.247 4.887 4.640 0.000 0.000 0.256 93 D C -1.718 174.589 176.300 0.012 0.000 1.214 93 D CA -2.498 51.509 54.000 0.011 0.000 0.877 93 D CB 1.795 42.600 40.800 0.009 0.000 1.111 93 D HN 0.001 nan 8.370 nan 0.000 0.478 94 P HA -0.121 nan 4.420 nan 0.000 0.220 94 P C 0.862 178.167 177.300 0.007 0.000 1.144 94 P CA 1.163 64.271 63.100 0.013 0.000 0.800 94 P CB 0.216 31.925 31.700 0.015 0.000 0.772 95 A N -0.327 122.495 122.820 0.004 0.000 1.933 95 A HA -0.199 4.121 4.320 0.000 0.000 0.218 95 A C 2.248 179.830 177.584 -0.002 0.000 1.175 95 A CA 2.410 54.445 52.037 -0.002 0.000 0.628 95 A CB -1.896 17.102 19.000 -0.003 0.000 0.814 95 A HN 0.344 nan 8.150 nan 0.000 0.444 96 T N -2.790 111.767 114.554 0.006 0.000 2.777 96 T HA 0.030 4.380 4.350 0.000 0.000 0.266 96 T C 1.912 176.623 174.700 0.018 0.000 1.040 96 T CA 1.543 63.651 62.100 0.014 0.000 1.141 96 T CB -0.891 67.987 68.868 0.017 0.000 0.868 96 T HN 0.387 nan 8.240 nan 0.000 0.444 97 G N 0.867 109.676 108.800 0.015 0.000 2.408 97 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 97 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 97 G C 1.632 176.540 174.900 0.013 0.000 1.150 97 G CA 0.917 46.029 45.100 0.020 0.000 0.776 97 G HN 0.549 nan 8.290 nan 0.000 0.542 98 Q N 0.628 120.428 119.800 0.000 0.000 2.084 98 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 98 Q C 2.373 178.348 176.000 -0.041 0.000 0.978 98 Q CA 1.930 57.724 55.803 -0.015 0.000 0.844 98 Q CB -0.321 28.404 28.738 -0.021 0.000 0.898 98 Q HN 0.517 nan 8.270 nan 0.000 0.426 99 K N -0.867 119.504 120.400 -0.049 0.000 2.057 99 K HA -0.143 4.177 4.320 0.000 0.000 0.207 99 K C 1.878 178.433 176.600 -0.075 0.000 1.049 99 K CA 1.236 57.455 56.287 -0.114 0.000 0.931 99 K CB -0.311 32.151 32.500 -0.063 0.000 0.714 99 K HN 0.280 nan 8.250 nan 0.000 0.440 100 A N 1.213 124.060 122.820 0.046 0.000 1.877 100 A HA -0.141 4.179 4.320 0.000 0.000 0.216 100 A C 2.108 179.749 177.584 0.095 0.000 1.186 100 A CA 1.331 53.444 52.037 0.125 0.000 0.620 100 A CB -0.667 18.388 19.000 0.093 0.000 0.822 100 A HN 0.316 nan 8.150 nan 0.000 0.443 101 L N -0.357 120.891 121.223 0.041 0.000 2.079 101 L HA -0.222 4.118 4.340 0.000 0.000 0.210 101 L C 2.051 178.933 176.870 0.021 0.000 1.081 101 L CA 1.513 56.373 54.840 0.034 0.000 0.752 101 L CB -0.615 41.454 42.059 0.017 0.000 0.896 101 L HN 0.349 nan 8.230 nan 0.000 0.433 102 D N -1.044 119.332 120.400 -0.040 0.000 2.144 102 D HA -0.190 4.450 4.640 0.000 0.000 0.200 102 D C 2.077 178.357 176.300 -0.035 0.000 0.978 102 D CA 1.326 55.277 54.000 -0.082 0.000 0.833 102 D CB -0.167 40.520 40.800 -0.188 0.000 0.961 102 D HN 0.277 nan 8.370 nan 0.000 0.470 103 Y N 1.001 121.315 120.300 0.022 0.000 2.200 103 Y HA -0.009 4.541 4.550 0.000 0.000 0.290 103 Y C 2.437 178.354 175.900 0.029 0.000 1.137 103 Y CA 0.139 58.252 58.100 0.023 0.000 1.163 103 Y CB -0.564 37.907 38.460 0.018 0.000 0.988 103 Y HN -0.037 nan 8.280 nan 0.000 0.518 104 I N -0.655 120.031 120.570 0.192 0.000 2.286 104 I HA -0.326 3.844 4.170 0.000 0.000 0.248 104 I C 2.496 178.674 176.117 0.100 0.000 1.115 104 I CA 1.175 62.549 61.300 0.123 0.000 1.392 104 I CB -0.543 37.511 38.000 0.090 0.000 1.065 104 I HN 0.157 nan 8.210 nan 0.000 0.418 105 A N 0.172 123.046 122.820 0.090 0.000 1.930 105 A HA -0.232 4.088 4.320 0.000 0.000 0.217 105 A C 2.256 179.899 177.584 0.097 0.000 1.175 105 A CA 1.387 53.473 52.037 0.083 0.000 0.627 105 A CB -0.490 18.544 19.000 0.056 0.000 0.815 105 A HN 0.461 nan 8.150 nan 0.000 0.443 106 Q N -0.578 119.285 119.800 0.104 0.000 2.079 106 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 106 Q C 1.994 178.045 176.000 0.085 0.000 0.974 106 Q CA 1.453 57.317 55.803 0.101 0.000 0.840 106 Q CB -0.295 28.522 28.738 0.131 0.000 0.898 106 Q HN 0.741 nan 8.270 nan 0.000 0.430 107 I N 0.687 121.316 120.570 0.098 0.000 2.315 107 I HA -0.251 3.919 4.170 0.000 0.000 0.248 107 I C 1.944 178.137 176.117 0.128 0.000 1.117 107 I CA 1.220 62.578 61.300 0.096 0.000 1.404 107 I CB -0.192 37.880 38.000 0.121 0.000 1.071 107 I HN 0.205 nan 8.210 nan 0.000 0.419 108 D N 1.063 121.534 120.400 0.119 0.000 2.117 108 D HA -0.256 4.384 4.640 0.000 0.000 0.197 108 D C 2.210 178.678 176.300 0.280 0.000 0.987 108 D CA 1.404 55.501 54.000 0.162 0.000 0.829 108 D CB 0.042 40.952 40.800 0.183 0.000 0.961 108 D HN 0.097 nan 8.370 nan 0.000 0.460 109 K N -0.067 120.458 120.400 0.209 0.000 2.032 109 K HA -0.132 4.188 4.320 0.000 0.000 0.209 109 K C 2.171 178.853 176.600 0.137 0.000 1.048 109 K CA 1.260 57.666 56.287 0.197 0.000 0.927 109 K CB -0.172 32.404 32.500 0.126 0.000 0.712 109 K HN 0.234 nan 8.250 nan 0.000 0.441 110 I N 0.395 120.975 120.570 0.017 0.000 2.252 110 I HA -0.237 3.933 4.170 0.000 0.000 0.245 110 I C 2.183 178.241 176.117 -0.098 0.000 1.102 110 I CA 0.911 62.084 61.300 -0.212 0.000 1.385 110 I CB -0.300 37.402 38.000 -0.498 0.000 1.064 110 I HN 0.187 nan 8.210 nan 0.000 0.414 111 F N 1.105 120.999 119.950 -0.094 0.000 2.065 111 F HA -0.283 4.244 4.527 0.000 0.000 0.298 111 F C 2.066 177.654 175.800 -0.355 0.000 1.112 111 F CA 1.802 59.648 58.000 -0.257 0.000 1.212 111 F CB -0.619 38.051 39.000 -0.550 0.000 0.975 111 F HN 0.002 nan 8.300 nan 0.000 0.476 112 W N 0.800 122.101 121.300 0.002 0.000 2.425 112 W HA -0.065 4.595 4.660 0.000 0.000 0.277 112 W C 2.395 178.852 176.519 -0.104 0.000 1.231 112 W CA 1.050 58.343 57.345 -0.085 0.000 1.248 112 W CB -0.365 29.136 29.460 0.068 0.000 1.117 112 W HN 0.100 nan 8.180 nan 0.000 0.568 113 E N -0.435 119.837 120.200 0.119 0.000 2.106 113 E HA -0.183 4.167 4.350 0.000 0.000 0.192 113 E C 2.256 178.892 176.600 0.060 0.000 0.984 113 E CA 1.895 58.363 56.400 0.115 0.000 0.806 113 E CB -0.279 29.516 29.700 0.158 0.000 0.750 113 E HN 0.255 nan 8.360 nan 0.000 0.458 114 T N -0.709 113.812 114.554 -0.057 0.000 2.995 114 T HA -0.015 4.335 4.350 0.000 0.000 0.269 114 T C 1.669 176.309 174.700 -0.100 0.000 1.091 114 T CA 0.503 62.556 62.100 -0.079 0.000 1.128 114 T CB 0.114 68.782 68.868 -0.333 0.000 0.891 114 T HN -0.103 nan 8.240 nan 0.000 0.492 115 K N 1.860 122.142 120.400 -0.197 0.000 2.098 115 K HA 0.057 4.377 4.320 0.000 0.000 0.203 115 K C 2.446 179.061 176.600 0.026 0.000 1.051 115 K CA 1.313 57.517 56.287 -0.140 0.000 0.957 115 K CB -0.273 32.077 32.500 -0.250 0.000 0.738 115 K HN 0.686 nan 8.250 nan 0.000 0.447 116 K N 0.857 121.303 120.400 0.076 0.000 2.152 116 K HA -0.009 4.311 4.320 0.000 0.000 0.206 116 K C 1.196 177.831 176.600 0.059 0.000 1.048 116 K CA 0.950 57.288 56.287 0.085 0.000 0.933 116 K CB -0.205 32.351 32.500 0.094 0.000 0.721 116 K HN -0.030 nan 8.250 nan 0.000 0.447 117 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 52.067 52.037 0.050 0.000 0.836 117 A CB 0.000 19.038 19.000 0.064 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486