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 3g4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVFD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG SKDPATGQKA 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 0.000 175.298 175.328 -0.050 0.000 0.993 1 H CA 0.000 55.800 56.048 -0.413 0.000 1.023 1 H CB 0.000 29.607 29.762 -0.258 0.000 1.292 2 C N -0.435 118.917 119.300 0.087 0.000 2.780 2 C HA 0.299 4.757 4.460 -0.003 0.000 0.267 2 C C 0.993 176.046 174.990 0.105 0.000 1.266 2 C CA 0.642 59.743 59.018 0.138 0.000 1.709 2 C CB 0.334 28.120 27.740 0.077 0.000 1.975 2 C HN 0.626 nan 8.230 nan 0.000 0.582 3 D N -1.019 119.444 120.400 0.104 0.000 3.044 3 D HA -0.148 4.490 4.640 -0.003 0.000 0.206 3 D C 0.606 176.953 176.300 0.079 0.000 1.053 3 D CA 0.875 54.950 54.000 0.125 0.000 0.990 3 D CB -1.535 39.340 40.800 0.125 0.000 1.078 3 D HN 0.473 nan 8.370 nan 0.000 0.433 4 L N 1.021 122.273 121.223 0.047 0.000 1.989 4 L HA 0.094 4.433 4.340 -0.003 0.000 0.211 4 L C -1.208 175.683 176.870 0.035 0.000 1.071 4 L CA 1.787 56.645 54.840 0.030 0.000 0.749 4 L CB -1.468 40.595 42.059 0.006 0.000 0.890 4 L HN 0.140 nan 8.230 nan 0.000 0.431 5 P HA 0.166 nan 4.420 nan 0.000 0.278 5 P C 0.433 177.741 177.300 0.013 0.000 1.238 5 P CA -0.110 63.026 63.100 0.059 0.000 0.794 5 P CB 0.980 32.737 31.700 0.095 0.000 0.955 6 C N -0.943 118.332 119.300 -0.042 0.000 2.791 6 C HA 0.513 4.972 4.460 -0.003 0.000 0.288 6 C C 1.558 176.494 174.990 -0.089 0.000 1.271 6 C CA 0.506 59.467 59.018 -0.095 0.000 1.726 6 C CB -1.193 26.436 27.740 -0.185 0.000 2.145 6 C HN 0.824 nan 8.230 nan 0.000 0.572 7 G N 1.121 109.899 108.800 -0.037 0.000 2.153 7 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.252 7 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.252 7 G C -0.124 174.770 174.900 -0.009 0.000 0.994 7 G CA 0.441 45.606 45.100 0.107 0.000 0.698 7 G HN 1.023 nan 8.290 nan 0.000 0.521 8 V N 0.595 120.265 119.914 -0.408 0.000 2.328 8 V HA 0.746 4.865 4.120 -0.003 0.000 0.278 8 V C -0.164 175.465 176.094 -0.775 0.000 1.021 8 V CA -0.448 61.599 62.300 -0.422 0.000 0.838 8 V CB 0.612 32.189 31.823 -0.410 0.000 0.999 8 V HN 0.242 nan 8.190 nan 0.000 0.447 9 F N 2.403 122.288 119.950 -0.109 0.000 2.588 9 F HA 0.747 5.272 4.527 -0.003 0.000 0.314 9 F C -0.273 175.369 175.800 -0.263 0.000 1.069 9 F CA -0.659 57.254 58.000 -0.146 0.000 0.931 9 F CB 2.418 41.293 39.000 -0.207 0.000 1.260 9 F HN 0.381 nan 8.300 nan 0.000 0.465 10 D N 1.932 122.165 120.400 -0.278 0.000 2.726 10 D HA 0.258 4.897 4.640 -0.003 0.000 0.203 10 D C -2.442 173.522 176.300 -0.560 0.000 1.297 10 D CA -1.653 52.000 54.000 -0.579 0.000 0.863 10 D CB 2.605 43.316 40.800 -0.148 0.000 1.669 10 D HN 0.046 nan 8.370 nan 0.000 0.561 11 P HA 0.030 nan 4.420 nan 0.000 0.228 11 P C 1.118 178.293 177.300 -0.208 0.000 1.151 11 P CA 0.815 63.658 63.100 -0.428 0.000 0.770 11 P CB 0.215 31.660 31.700 -0.426 0.000 0.786 12 A N 0.093 122.823 122.820 -0.151 0.000 1.997 12 A HA -0.312 4.007 4.320 -0.003 0.000 0.221 12 A C 2.218 179.730 177.584 -0.119 0.000 1.172 12 A CA 1.707 53.701 52.037 -0.071 0.000 0.645 12 A CB -1.136 17.856 19.000 -0.015 0.000 0.813 12 A HN 0.254 nan 8.150 nan 0.000 0.454 13 Q N -0.848 118.814 119.800 -0.230 0.000 2.020 13 Q HA -0.119 4.220 4.340 -0.003 0.000 0.202 13 Q C 2.549 178.407 176.000 -0.237 0.000 0.982 13 Q CA 1.422 56.983 55.803 -0.403 0.000 0.838 13 Q CB -0.418 27.793 28.738 -0.879 0.000 0.899 13 Q HN 0.693 nan 8.270 nan 0.000 0.423 14 A N 1.602 124.347 122.820 -0.125 0.000 1.883 14 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 14 A C 2.095 179.708 177.584 0.048 0.000 1.186 14 A CA 1.731 53.816 52.037 0.080 0.000 0.624 14 A CB -0.643 18.399 19.000 0.070 0.000 0.822 14 A HN 0.278 nan 8.150 nan 0.000 0.444 15 R N -0.481 120.020 120.500 0.003 0.000 2.083 15 R HA -0.118 4.220 4.340 -0.003 0.000 0.237 15 R C 2.113 178.424 176.300 0.018 0.000 1.137 15 R CA 1.836 57.945 56.100 0.015 0.000 0.951 15 R CB -0.445 29.861 30.300 0.009 0.000 0.851 15 R HN 0.542 nan 8.270 nan 0.000 0.434 16 I N 1.073 121.646 120.570 0.004 0.000 2.264 16 I HA -0.262 3.906 4.170 -0.003 0.000 0.248 16 I C 1.671 177.805 176.117 0.029 0.000 1.111 16 I CA 1.570 62.877 61.300 0.011 0.000 1.382 16 I CB -0.017 37.981 38.000 -0.004 0.000 1.060 16 I HN 0.281 nan 8.210 nan 0.000 0.418 17 E N 0.865 121.098 120.200 0.055 0.000 2.106 17 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 17 E C 2.230 178.859 176.600 0.048 0.000 0.984 17 E CA 1.295 57.736 56.400 0.068 0.000 0.806 17 E CB -0.396 29.378 29.700 0.123 0.000 0.750 17 E HN 0.623 nan 8.360 nan 0.000 0.458 18 A N 1.423 124.273 122.820 0.050 0.000 1.969 18 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 18 A C 2.019 179.621 177.584 0.030 0.000 1.169 18 A CA 1.333 53.394 52.037 0.040 0.000 0.635 18 A CB -0.401 18.627 19.000 0.047 0.000 0.810 18 A HN 0.199 nan 8.150 nan 0.000 0.445 19 E N -0.017 120.199 120.200 0.027 0.000 2.077 19 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 19 E C 2.245 178.856 176.600 0.018 0.000 0.989 19 E CA 1.369 57.782 56.400 0.021 0.000 0.800 19 E CB -0.151 29.560 29.700 0.018 0.000 0.746 19 E HN 0.588 nan 8.360 nan 0.000 0.452 20 S N 0.356 116.067 115.700 0.018 0.000 2.382 20 S HA -0.126 4.343 4.470 -0.003 0.000 0.228 20 S C 2.187 176.792 174.600 0.008 0.000 1.027 20 S CA 0.772 58.980 58.200 0.013 0.000 0.991 20 S CB -0.124 63.082 63.200 0.011 0.000 0.823 20 S HN 0.060 nan 8.310 nan 0.000 0.469 21 V N 1.977 121.898 119.914 0.011 0.000 2.261 21 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 21 V C 2.440 178.539 176.094 0.009 0.000 1.047 21 V CA 1.907 64.211 62.300 0.006 0.000 1.015 21 V CB -0.510 31.320 31.823 0.012 0.000 0.642 21 V HN 0.436 nan 8.190 nan 0.000 0.446 22 K N -0.028 120.381 120.400 0.015 0.000 2.057 22 K HA -0.169 4.150 4.320 -0.003 0.000 0.207 22 K C 2.200 178.811 176.600 0.018 0.000 1.049 22 K CA 1.478 57.775 56.287 0.017 0.000 0.931 22 K CB -0.336 32.174 32.500 0.017 0.000 0.714 22 K HN 0.427 nan 8.250 nan 0.000 0.440 23 A N 0.618 123.450 122.820 0.019 0.000 1.908 23 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 23 A C 2.224 179.827 177.584 0.031 0.000 1.181 23 A CA 1.706 53.758 52.037 0.025 0.000 0.627 23 A CB -0.660 18.354 19.000 0.024 0.000 0.818 23 A HN 0.182 nan 8.150 nan 0.000 0.445 24 V N -0.142 119.781 119.914 0.016 0.000 2.343 24 V HA -0.319 3.800 4.120 -0.003 0.000 0.247 24 V C 2.649 178.754 176.094 0.017 0.000 1.051 24 V CA 2.264 64.566 62.300 0.003 0.000 1.036 24 V CB -0.896 30.904 31.823 -0.038 0.000 0.654 24 V HN 0.652 nan 8.190 nan 0.000 0.451 25 Q N -0.238 119.571 119.800 0.015 0.000 2.061 25 Q HA -0.277 4.061 4.340 -0.003 0.000 0.204 25 Q C 2.283 178.308 176.000 0.041 0.000 0.984 25 Q CA 2.083 57.900 55.803 0.023 0.000 0.846 25 Q CB -0.253 28.495 28.738 0.017 0.000 0.902 25 Q HN 0.690 nan 8.270 nan 0.000 0.421 26 E N 0.456 120.680 120.200 0.040 0.000 2.130 26 E HA -0.201 4.148 4.350 -0.003 0.000 0.196 26 E C 1.936 178.579 176.600 0.071 0.000 0.998 26 E CA 0.991 57.418 56.400 0.046 0.000 0.806 26 E CB 0.074 29.796 29.700 0.036 0.000 0.738 26 E HN 0.191 nan 8.360 nan 0.000 0.459 27 K N 0.129 120.594 120.400 0.109 0.000 2.103 27 K HA -0.037 4.281 4.320 -0.003 0.000 0.204 27 K C 2.087 178.849 176.600 0.271 0.000 1.052 27 K CA 0.841 57.245 56.287 0.194 0.000 0.945 27 K CB -0.163 32.534 32.500 0.329 0.000 0.722 27 K HN 0.256 nan 8.250 nan 0.000 0.443 28 M N 0.573 120.309 119.600 0.227 0.000 2.267 28 M HA -0.143 4.335 4.480 -0.003 0.000 0.263 28 M C 2.230 178.613 176.300 0.139 0.000 1.063 28 M CA 1.536 56.966 55.300 0.217 0.000 1.090 28 M CB -0.445 32.215 32.600 0.100 0.000 1.392 28 M HN 0.103 nan 8.290 nan 0.000 0.422 29 A N -0.011 122.861 122.820 0.088 0.000 2.119 29 A HA 0.086 4.404 4.320 -0.003 0.000 0.217 29 A C 2.235 179.836 177.584 0.029 0.000 1.153 29 A CA 1.464 53.531 52.037 0.049 0.000 0.692 29 A CB -0.915 18.106 19.000 0.034 0.000 0.799 29 A HN 0.549 nan 8.150 nan 0.000 0.458 30 G N -1.216 107.599 108.800 0.025 0.000 2.683 30 G HA2 0.148 4.107 3.960 -0.003 0.000 0.213 30 G HA3 0.148 4.107 3.960 -0.003 0.000 0.213 30 G C 0.286 175.123 174.900 -0.104 0.000 1.142 30 G CA 0.502 45.581 45.100 -0.035 0.000 0.793 30 G HN 0.455 nan 8.290 nan 0.000 0.534 31 N N 0.410 119.041 118.700 -0.116 0.000 2.572 31 N HA 0.114 4.853 4.740 -0.003 0.000 0.287 31 N C -0.650 174.834 175.510 -0.044 0.000 1.136 31 N CA -0.532 52.385 53.050 -0.222 0.000 0.900 31 N CB 1.719 39.780 38.487 -0.711 0.000 1.484 31 N HN 0.012 nan 8.380 nan 0.000 0.526 32 D N 0.859 121.254 120.400 -0.009 0.000 2.328 32 D HA 0.030 4.668 4.640 -0.003 0.000 0.221 32 D C -0.094 176.252 176.300 0.077 0.000 1.072 32 D CA -0.178 53.853 54.000 0.051 0.000 0.850 32 D CB -0.223 40.596 40.800 0.031 0.000 0.922 32 D HN 0.479 nan 8.370 nan 0.000 0.516 33 D N 1.212 121.657 120.400 0.075 0.000 2.581 33 D HA -0.043 4.596 4.640 -0.003 0.000 0.238 33 D C -1.417 174.986 176.300 0.172 0.000 1.145 33 D CA -1.015 53.057 54.000 0.120 0.000 0.866 33 D CB 1.280 42.162 40.800 0.137 0.000 1.151 33 D HN -0.058 nan 8.370 nan 0.000 0.500 34 P HA -0.177 nan 4.420 nan 0.000 0.216 34 P C 1.091 178.482 177.300 0.152 0.000 1.150 34 P CA 1.042 64.214 63.100 0.120 0.000 0.837 34 P CB -0.026 31.729 31.700 0.091 0.000 0.786 35 H N -1.619 117.499 119.070 0.080 0.000 2.353 35 H HA -0.148 4.406 4.556 -0.003 0.000 0.300 35 H C 1.914 177.293 175.328 0.086 0.000 1.090 35 H CA 1.263 57.352 56.048 0.069 0.000 1.327 35 H CB -0.530 29.274 29.762 0.069 0.000 1.383 35 H HN 0.052 nan 8.280 nan 0.000 0.508 36 F N 1.849 121.768 119.950 -0.052 0.000 2.102 36 F HA -0.210 4.316 4.527 -0.002 0.000 0.298 36 F C 2.667 178.414 175.800 -0.087 0.000 1.105 36 F CA 1.288 59.224 58.000 -0.105 0.000 1.239 36 F CB -0.171 38.813 39.000 -0.026 0.000 0.991 36 F HN 0.138 nan 8.300 nan 0.000 0.474 37 Q N -0.137 119.709 119.800 0.076 0.000 2.135 37 Q HA -0.183 4.155 4.340 -0.003 0.000 0.204 37 Q C 2.197 178.118 176.000 -0.132 0.000 0.981 37 Q CA 2.251 58.040 55.803 -0.024 0.000 0.856 37 Q CB -1.079 27.698 28.738 0.065 0.000 0.902 37 Q HN 0.423 nan 8.270 nan 0.000 0.425 38 T N 0.922 115.408 114.554 -0.114 0.000 2.770 38 T HA -0.064 4.284 4.350 -0.003 0.000 0.263 38 T C 1.910 176.493 174.700 -0.196 0.000 1.039 38 T CA 0.921 62.953 62.100 -0.113 0.000 1.142 38 T CB -0.077 68.763 68.868 -0.047 0.000 0.868 38 T HN 0.284 nan 8.240 nan 0.000 0.435 39 R N 1.226 121.536 120.500 -0.318 0.000 2.091 39 R HA -0.018 4.321 4.340 -0.003 0.000 0.238 39 R C 2.813 178.912 176.300 -0.335 0.000 1.136 39 R CA 1.335 57.233 56.100 -0.337 0.000 0.959 39 R CB -0.560 29.487 30.300 -0.421 0.000 0.856 39 R HN 0.351 nan 8.270 nan 0.000 0.437 40 A N 0.644 123.178 122.820 -0.476 0.000 1.908 40 A HA -0.183 4.135 4.320 -0.003 0.000 0.218 40 A C 2.194 179.650 177.584 -0.214 0.000 1.181 40 A CA 2.086 53.884 52.037 -0.399 0.000 0.627 40 A CB -0.855 17.864 19.000 -0.469 0.000 0.818 40 A HN 0.311 nan 8.150 nan 0.000 0.445 41 T N -0.355 114.094 114.554 -0.175 0.000 2.708 41 T HA -0.116 4.233 4.350 -0.003 0.000 0.266 41 T C 1.895 176.540 174.700 -0.092 0.000 1.037 41 T CA 1.503 63.540 62.100 -0.104 0.000 1.146 41 T CB -0.551 68.271 68.868 -0.076 0.000 0.865 41 T HN 0.155 nan 8.240 nan 0.000 0.435 42 V N 1.501 121.353 119.914 -0.103 0.000 2.252 42 V HA -0.198 3.920 4.120 -0.003 0.000 0.249 42 V C 2.403 178.450 176.094 -0.079 0.000 1.056 42 V CA 1.721 63.971 62.300 -0.083 0.000 1.022 42 V CB -0.619 31.152 31.823 -0.088 0.000 0.641 42 V HN 0.478 nan 8.190 nan 0.000 0.445 43 I N -0.428 120.082 120.570 -0.100 0.000 2.252 43 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 43 I C 2.559 178.637 176.117 -0.064 0.000 1.102 43 I CA 1.779 63.029 61.300 -0.083 0.000 1.385 43 I CB -0.390 37.548 38.000 -0.103 0.000 1.064 43 I HN 0.286 nan 8.210 nan 0.000 0.414 44 K N 1.138 121.496 120.400 -0.070 0.000 2.057 44 K HA -0.261 4.057 4.320 -0.003 0.000 0.207 44 K C 2.042 178.621 176.600 -0.036 0.000 1.049 44 K CA 1.682 57.940 56.287 -0.048 0.000 0.931 44 K CB 0.011 32.482 32.500 -0.049 0.000 0.714 44 K HN 0.057 nan 8.250 nan 0.000 0.440 45 E N 0.792 120.968 120.200 -0.040 0.000 2.085 45 E HA -0.204 4.145 4.350 -0.003 0.000 0.194 45 E C 1.988 178.569 176.600 -0.031 0.000 0.994 45 E CA 1.719 58.099 56.400 -0.032 0.000 0.801 45 E CB 0.073 29.752 29.700 -0.034 0.000 0.743 45 E HN 0.401 nan 8.360 nan 0.000 0.453 46 Q N -0.639 119.139 119.800 -0.036 0.000 2.046 46 Q HA -0.063 4.275 4.340 -0.003 0.000 0.200 46 Q C 2.214 178.196 176.000 -0.030 0.000 0.975 46 Q CA 1.043 56.825 55.803 -0.036 0.000 0.836 46 Q CB -0.018 28.697 28.738 -0.039 0.000 0.896 46 Q HN 0.101 nan 8.270 nan 0.000 0.428 47 R N 0.280 120.767 120.500 -0.023 0.000 2.115 47 R HA 0.006 4.345 4.340 -0.003 0.000 0.230 47 R C 2.085 178.385 176.300 0.000 0.000 1.111 47 R CA 1.158 57.254 56.100 -0.008 0.000 0.976 47 R CB -0.620 29.678 30.300 -0.003 0.000 0.870 47 R HN 0.238 nan 8.270 nan 0.000 0.445 48 A N 1.220 124.037 122.820 -0.005 0.000 1.930 48 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 48 A C 2.144 179.726 177.584 -0.002 0.000 1.175 48 A CA 1.579 53.617 52.037 0.002 0.000 0.627 48 A CB -0.280 18.718 19.000 -0.003 0.000 0.815 48 A HN 0.283 nan 8.150 nan 0.000 0.443 49 E N 0.207 120.399 120.200 -0.014 0.000 2.077 49 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 49 E C 1.810 178.394 176.600 -0.026 0.000 0.989 49 E CA 1.183 57.572 56.400 -0.018 0.000 0.800 49 E CB -0.400 29.283 29.700 -0.030 0.000 0.746 49 E HN 0.571 nan 8.360 nan 0.000 0.452 50 L N -0.049 121.145 121.223 -0.049 0.000 2.046 50 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 50 L C 2.517 179.314 176.870 -0.123 0.000 1.077 50 L CA 1.187 55.957 54.840 -0.116 0.000 0.747 50 L CB -0.575 41.432 42.059 -0.086 0.000 0.896 50 L HN 0.274 nan 8.230 nan 0.000 0.432 51 A N 0.029 122.855 122.820 0.010 0.000 1.883 51 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 51 A C 2.306 179.923 177.584 0.055 0.000 1.186 51 A CA 1.940 54.026 52.037 0.081 0.000 0.624 51 A CB -0.393 18.648 19.000 0.069 0.000 0.822 51 A HN 0.334 nan 8.150 nan 0.000 0.444 52 K N -1.634 118.782 120.400 0.027 0.000 2.057 52 K HA -0.194 4.124 4.320 -0.003 0.000 0.207 52 K C 2.111 178.737 176.600 0.042 0.000 1.049 52 K CA 1.625 57.928 56.287 0.027 0.000 0.931 52 K CB -0.361 32.150 32.500 0.017 0.000 0.714 52 K HN 0.721 nan 8.250 nan 0.000 0.440 53 H N 0.713 119.740 119.070 -0.072 0.000 2.319 53 H HA -0.158 4.396 4.556 -0.004 0.000 0.297 53 H C 1.995 177.312 175.328 -0.019 0.000 1.097 53 H CA 1.954 57.953 56.048 -0.081 0.000 1.285 53 H CB -0.030 29.620 29.762 -0.188 0.000 1.368 53 H HN 0.269 nan 8.280 nan 0.000 0.495 54 H N -0.813 118.239 119.070 -0.031 0.000 2.353 54 H HA -0.088 4.467 4.556 -0.002 0.000 0.300 54 H C 2.662 177.974 175.328 -0.027 0.000 1.090 54 H CA 1.455 57.466 56.048 -0.062 0.000 1.327 54 H CB -0.553 29.202 29.762 -0.012 0.000 1.383 54 H HN 0.273 nan 8.280 nan 0.000 0.508 55 V N 0.246 120.234 119.914 0.124 0.000 2.295 55 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 55 V C 2.730 178.918 176.094 0.156 0.000 1.049 55 V CA 1.950 64.318 62.300 0.114 0.000 1.024 55 V CB -0.704 31.159 31.823 0.066 0.000 0.648 55 V HN 0.377 nan 8.190 nan 0.000 0.447 56 S N -0.484 115.282 115.700 0.110 0.000 2.359 56 S HA -0.191 4.278 4.470 -0.003 0.000 0.224 56 S C 2.002 176.748 174.600 0.244 0.000 1.035 56 S CA 1.906 60.227 58.200 0.200 0.000 1.018 56 S CB -0.247 63.031 63.200 0.130 0.000 0.876 56 S HN 0.322 nan 8.310 nan 0.000 0.448 57 V N 2.071 122.027 119.914 0.071 0.000 2.332 57 V HA -0.166 3.952 4.120 -0.003 0.000 0.248 57 V C 2.368 178.575 176.094 0.187 0.000 1.055 57 V CA 1.845 64.212 62.300 0.112 0.000 1.038 57 V CB -0.660 31.180 31.823 0.028 0.000 0.651 57 V HN 0.475 nan 8.190 nan 0.000 0.450 58 L N -1.596 119.736 121.223 0.183 0.000 2.012 58 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 58 L C 2.331 179.358 176.870 0.262 0.000 1.073 58 L CA 2.388 57.274 54.840 0.077 0.000 0.748 58 L CB -0.577 41.545 42.059 0.105 0.000 0.891 58 L HN 0.554 nan 8.230 nan 0.000 0.431 59 W N 0.854 122.326 121.300 0.286 0.000 2.358 59 W HA -0.227 4.431 4.660 -0.003 0.000 0.303 59 W C 2.912 179.666 176.519 0.391 0.000 1.208 59 W CA 1.845 59.469 57.345 0.466 0.000 1.274 59 W CB -0.261 29.393 29.460 0.323 0.000 1.138 59 W HN 0.258 nan 8.180 nan 0.000 0.515 60 S N -1.372 114.415 115.700 0.145 0.000 2.421 60 S HA -0.049 4.419 4.470 -0.003 0.000 0.224 60 S C 1.257 175.834 174.600 -0.037 0.000 1.035 60 S CA 1.268 59.408 58.200 -0.099 0.000 0.953 60 S CB -0.342 62.848 63.200 -0.016 0.000 0.810 60 S HN 0.127 nan 8.310 nan 0.000 0.497 61 D N -0.493 119.909 120.400 0.002 0.000 2.338 61 D HA 0.197 4.835 4.640 -0.003 0.000 0.208 61 D C 1.339 177.454 176.300 -0.309 0.000 0.997 61 D CA 0.492 54.483 54.000 -0.014 0.000 0.880 61 D CB -0.155 40.787 40.800 0.236 0.000 0.980 61 D HN 0.515 nan 8.370 nan 0.000 0.509 62 Y N 0.164 119.996 120.300 -0.779 0.000 2.314 62 Y HA 0.248 4.796 4.550 -0.003 0.000 0.294 62 Y C 0.098 175.658 175.900 -0.567 0.000 1.139 62 Y CA 0.032 57.475 58.100 -1.094 0.000 1.162 62 Y CB -0.060 37.414 38.460 -1.643 0.000 1.121 62 Y HN -0.284 nan 8.280 nan 0.000 0.529 63 F N 3.249 122.985 119.950 -0.357 0.000 2.484 63 F HA 0.256 4.781 4.527 -0.003 0.000 0.360 63 F C 0.288 175.854 175.800 -0.390 0.000 1.101 63 F CA 0.123 57.866 58.000 -0.427 0.000 1.251 63 F CB 0.516 39.285 39.000 -0.386 0.000 1.132 63 F HN -0.111 nan 8.300 nan 0.000 0.570 64 K N 3.718 124.016 120.400 -0.171 0.000 2.395 64 K HA 0.318 4.637 4.320 -0.003 0.000 0.245 64 K C -2.088 174.335 176.600 -0.296 0.000 1.017 64 K CA -1.791 54.354 56.287 -0.236 0.000 0.852 64 K CB 1.623 33.938 32.500 -0.308 0.000 1.311 64 K HN 0.110 nan 8.250 nan 0.000 0.452 65 P HA -0.168 nan 4.420 nan 0.000 0.216 65 P C -1.651 175.619 177.300 -0.051 0.000 1.153 65 P CA 1.605 64.764 63.100 0.098 0.000 0.858 65 P CB -0.664 31.073 31.700 0.062 0.000 0.789 66 P HA -0.220 nan 4.420 nan 0.000 0.215 66 P C 1.321 178.505 177.300 -0.193 0.000 1.153 66 P CA 1.773 64.739 63.100 -0.223 0.000 0.853 66 P CB -0.614 30.896 31.700 -0.317 0.000 0.788 67 H N -0.742 118.227 119.070 -0.168 0.000 2.352 67 H HA -0.075 4.479 4.556 -0.003 0.000 0.299 67 H C 2.255 177.502 175.328 -0.135 0.000 1.097 67 H CA 1.056 57.019 56.048 -0.142 0.000 1.311 67 H CB -1.393 28.205 29.762 -0.274 0.000 1.377 67 H HN 0.259 nan 8.280 nan 0.000 0.504 68 F N 1.341 121.345 119.950 0.091 0.000 2.186 68 F HA -0.099 4.428 4.527 -0.001 0.000 0.299 68 F C 2.568 178.341 175.800 -0.044 0.000 1.090 68 F CA 0.668 58.636 58.000 -0.053 0.000 1.307 68 F CB -0.079 38.834 39.000 -0.145 0.000 1.019 68 F HN 0.153 nan 8.300 nan 0.000 0.489 69 E N 0.634 120.905 120.200 0.117 0.000 2.051 69 E HA -0.258 4.090 4.350 -0.003 0.000 0.192 69 E C 2.036 178.616 176.600 -0.033 0.000 0.991 69 E CA 1.362 57.782 56.400 0.034 0.000 0.799 69 E CB -0.212 29.488 29.700 0.001 0.000 0.748 69 E HN 0.287 nan 8.360 nan 0.000 0.449 70 K N 0.097 120.442 120.400 -0.092 0.000 2.147 70 K HA -0.119 4.200 4.320 -0.003 0.000 0.205 70 K C -0.109 176.198 176.600 -0.487 0.000 1.049 70 K CA 1.039 57.141 56.287 -0.308 0.000 0.936 70 K CB 0.149 32.416 32.500 -0.389 0.000 0.722 70 K HN 0.107 nan 8.250 nan 0.000 0.446 71 Y N 0.373 120.668 120.300 -0.009 0.000 2.787 71 Y HA 0.256 4.804 4.550 -0.003 0.000 0.352 71 Y C -1.976 173.920 175.900 -0.007 0.000 1.027 71 Y CA -2.268 55.820 58.100 -0.020 0.000 1.219 71 Y CB 1.549 39.966 38.460 -0.071 0.000 1.110 71 Y HN 0.100 nan 8.280 nan 0.000 0.614 72 P HA -0.185 nan 4.420 nan 0.000 0.226 72 P C 0.928 178.263 177.300 0.058 0.000 1.153 72 P CA 1.315 64.451 63.100 0.061 0.000 0.777 72 P CB 0.494 32.218 31.700 0.039 0.000 0.794 73 E N 0.091 120.338 120.200 0.078 0.000 2.502 73 E HA -0.058 4.290 4.350 -0.003 0.000 0.194 73 E C 1.754 178.385 176.600 0.052 0.000 1.062 73 E CA 0.056 56.495 56.400 0.065 0.000 0.867 73 E CB -0.850 28.893 29.700 0.072 0.000 0.888 73 E HN 0.154 nan 8.360 nan 0.000 0.510 74 L N 1.648 122.906 121.223 0.057 0.000 2.056 74 L HA -0.135 4.203 4.340 -0.003 0.000 0.207 74 L C 2.213 179.126 176.870 0.071 0.000 1.078 74 L CA 1.776 56.633 54.840 0.027 0.000 0.749 74 L CB -0.739 41.318 42.059 -0.004 0.000 0.901 74 L HN 0.083 nan 8.230 nan 0.000 0.433 75 H N -0.763 118.386 119.070 0.131 0.000 2.289 75 H HA -0.217 4.338 4.556 -0.002 0.000 0.296 75 H C 2.212 177.430 175.328 -0.183 0.000 1.091 75 H CA 1.977 58.028 56.048 0.005 0.000 1.274 75 H CB -0.441 29.338 29.762 0.028 0.000 1.364 75 H HN 0.397 nan 8.280 nan 0.000 0.490 76 Q N 0.690 120.510 119.800 0.033 0.000 2.124 76 Q HA -0.096 4.242 4.340 -0.003 0.000 0.202 76 Q C 2.381 178.306 176.000 -0.124 0.000 0.977 76 Q CA 0.937 56.704 55.803 -0.059 0.000 0.850 76 Q CB -0.537 28.192 28.738 -0.015 0.000 0.901 76 Q HN 0.327 nan 8.270 nan 0.000 0.429 77 L N -0.663 120.512 121.223 -0.080 0.000 2.042 77 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 77 L C 1.997 178.750 176.870 -0.196 0.000 1.076 77 L CA 1.716 56.500 54.840 -0.092 0.000 0.749 77 L CB -0.790 41.263 42.059 -0.011 0.000 0.893 77 L HN 0.166 nan 8.230 nan 0.000 0.432 78 V N 0.114 119.887 119.914 -0.235 0.000 2.379 78 V HA -0.251 3.868 4.120 -0.003 0.000 0.245 78 V C 2.532 178.387 176.094 -0.399 0.000 1.044 78 V CA 1.848 63.955 62.300 -0.322 0.000 1.036 78 V CB -0.954 30.557 31.823 -0.520 0.000 0.664 78 V HN 0.615 nan 8.190 nan 0.000 0.453 79 N N 0.403 118.836 118.700 -0.446 0.000 2.094 79 N HA -0.230 4.508 4.740 -0.003 0.000 0.191 79 N C 1.519 176.832 175.510 -0.328 0.000 1.023 79 N CA 2.014 54.840 53.050 -0.374 0.000 0.857 79 N CB -0.115 38.181 38.487 -0.318 0.000 1.013 79 N HN 0.455 nan 8.380 nan 0.000 0.426 80 D N -0.335 119.833 120.400 -0.387 0.000 2.117 80 D HA -0.081 4.557 4.640 -0.003 0.000 0.197 80 D C 1.759 177.617 176.300 -0.737 0.000 0.987 80 D CA 1.097 54.755 54.000 -0.571 0.000 0.829 80 D CB -0.637 39.705 40.800 -0.763 0.000 0.961 80 D HN 0.305 nan 8.370 nan 0.000 0.460 81 T N 1.176 115.355 114.554 -0.624 0.000 2.708 81 T HA -0.087 4.262 4.350 -0.003 0.000 0.266 81 T C 2.229 176.817 174.700 -0.185 0.000 1.037 81 T CA 0.639 62.533 62.100 -0.344 0.000 1.146 81 T CB -0.337 68.453 68.868 -0.130 0.000 0.865 81 T HN 0.128 nan 8.240 nan 0.000 0.435 82 L N 0.297 121.408 121.223 -0.186 0.000 2.046 82 L HA -0.103 4.236 4.340 -0.003 0.000 0.208 82 L C 2.668 179.472 176.870 -0.109 0.000 1.077 82 L CA 1.428 56.195 54.840 -0.121 0.000 0.747 82 L CB -0.449 41.528 42.059 -0.138 0.000 0.896 82 L HN 0.222 nan 8.230 nan 0.000 0.432 83 K N -0.115 120.195 120.400 -0.150 0.000 2.148 83 K HA -0.083 4.236 4.320 -0.003 0.000 0.204 83 K C 2.242 178.801 176.600 -0.069 0.000 1.050 83 K CA 1.104 57.327 56.287 -0.107 0.000 0.942 83 K CB -0.166 32.260 32.500 -0.124 0.000 0.724 83 K HN 0.266 nan 8.250 nan 0.000 0.446 84 A N 1.272 124.043 122.820 -0.082 0.000 1.902 84 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 84 A C 2.067 179.669 177.584 0.030 0.000 1.181 84 A CA 1.256 53.308 52.037 0.025 0.000 0.623 84 A CB -0.589 18.506 19.000 0.159 0.000 0.818 84 A HN 0.158 nan 8.150 nan 0.000 0.443 85 L N -0.470 120.757 121.223 0.007 0.000 2.046 85 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 85 L C 2.864 179.734 176.870 0.000 0.000 1.077 85 L CA 1.404 56.251 54.840 0.011 0.000 0.747 85 L CB -0.435 41.628 42.059 0.007 0.000 0.896 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 S N -0.014 115.677 115.700 -0.014 0.000 2.370 86 S HA -0.228 4.240 4.470 -0.003 0.000 0.226 86 S C 2.186 176.782 174.600 -0.006 0.000 1.033 86 S CA 1.342 59.533 58.200 -0.014 0.000 1.011 86 S CB -0.356 62.829 63.200 -0.024 0.000 0.852 86 S HN 0.521 nan 8.310 nan 0.000 0.457 87 A N 1.519 124.338 122.820 -0.001 0.000 1.898 87 A HA 0.148 4.466 4.320 -0.003 0.000 0.216 87 A C 2.372 179.963 177.584 0.011 0.000 1.181 87 A CA 1.654 53.695 52.037 0.007 0.000 0.620 87 A CB -1.104 17.907 19.000 0.018 0.000 0.819 87 A HN 0.514 nan 8.150 nan 0.000 0.442 88 A N -0.277 122.553 122.820 0.016 0.000 1.883 88 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 88 A C 2.126 179.713 177.584 0.005 0.000 1.186 88 A CA 2.002 54.047 52.037 0.015 0.000 0.624 88 A CB -0.528 18.485 19.000 0.022 0.000 0.822 88 A HN 0.517 nan 8.150 nan 0.000 0.444 89 K N -1.068 119.332 120.400 0.000 0.000 2.089 89 K HA -0.183 4.136 4.320 -0.003 0.000 0.210 89 K C 1.778 178.373 176.600 -0.009 0.000 1.048 89 K CA 1.456 57.739 56.287 -0.007 0.000 0.926 89 K CB -0.441 32.053 32.500 -0.009 0.000 0.714 89 K HN 0.479 nan 8.250 nan 0.000 0.448 90 G N -0.334 108.463 108.800 -0.005 0.000 2.920 90 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.208 90 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.208 90 G C 0.166 175.065 174.900 -0.002 0.000 1.159 90 G CA 0.067 45.164 45.100 -0.005 0.000 0.784 90 G HN 0.250 nan 8.290 nan 0.000 0.535 91 S N -1.113 114.587 115.700 -0.000 0.000 2.568 91 S HA 0.489 4.957 4.470 -0.003 0.000 0.293 91 S C 0.562 175.164 174.600 0.003 0.000 1.089 91 S CA -0.763 57.439 58.200 0.003 0.000 0.945 91 S CB 1.797 65.001 63.200 0.008 0.000 1.077 91 S HN 0.094 nan 8.310 nan 0.000 0.485 92 K N 0.935 121.339 120.400 0.007 0.000 2.374 92 K HA 0.136 4.454 4.320 -0.003 0.000 0.196 92 K C -0.405 176.204 176.600 0.015 0.000 1.023 92 K CA -0.051 56.242 56.287 0.010 0.000 1.103 92 K CB 0.113 32.622 32.500 0.015 0.000 0.848 92 K HN 0.516 nan 8.250 nan 0.000 0.528 93 D N 1.637 122.045 120.400 0.013 0.000 2.325 93 D HA 0.064 4.702 4.640 -0.003 0.000 0.251 93 D C -1.960 174.349 176.300 0.014 0.000 1.196 93 D CA -2.477 51.531 54.000 0.014 0.000 0.866 93 D CB 1.586 42.393 40.800 0.012 0.000 1.101 93 D HN -0.151 nan 8.370 nan 0.000 0.476 94 P HA -0.053 nan 4.420 nan 0.000 0.225 94 P C 0.921 178.228 177.300 0.012 0.000 1.148 94 P CA 0.768 63.877 63.100 0.015 0.000 0.779 94 P CB 0.157 31.866 31.700 0.016 0.000 0.780 95 A N -0.005 122.821 122.820 0.011 0.000 1.978 95 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 95 A C 2.233 179.824 177.584 0.012 0.000 1.170 95 A CA 2.433 54.474 52.037 0.007 0.000 0.636 95 A CB -1.857 17.146 19.000 0.006 0.000 0.810 95 A HN 0.362 nan 8.150 nan 0.000 0.448 96 T N -3.014 111.551 114.554 0.017 0.000 2.812 96 T HA 0.067 4.416 4.350 -0.003 0.000 0.264 96 T C 1.944 176.663 174.700 0.032 0.000 1.042 96 T CA 1.460 63.576 62.100 0.026 0.000 1.140 96 T CB -0.901 67.981 68.868 0.024 0.000 0.870 96 T HN 0.379 nan 8.240 nan 0.000 0.445 97 G N 1.064 109.879 108.800 0.025 0.000 2.440 97 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 97 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 97 G C 1.644 176.560 174.900 0.026 0.000 1.154 97 G CA 1.088 46.204 45.100 0.026 0.000 0.767 97 G HN 0.546 nan 8.290 nan 0.000 0.552 98 Q N 0.471 120.280 119.800 0.016 0.000 2.061 98 Q HA -0.096 4.242 4.340 -0.003 0.000 0.204 98 Q C 2.443 178.440 176.000 -0.005 0.000 0.984 98 Q CA 1.953 57.759 55.803 0.004 0.000 0.846 98 Q CB -0.315 28.420 28.738 -0.004 0.000 0.902 98 Q HN 0.341 nan 8.270 nan 0.000 0.421 99 K N 0.075 120.474 120.400 -0.001 0.000 2.074 99 K HA -0.095 4.224 4.320 -0.003 0.000 0.209 99 K C 1.784 178.422 176.600 0.062 0.000 1.048 99 K CA 1.768 58.045 56.287 -0.017 0.000 0.926 99 K CB -0.946 31.568 32.500 0.022 0.000 0.713 99 K HN 0.274 nan 8.250 nan 0.000 0.444 100 A N 0.633 123.525 122.820 0.121 0.000 1.883 100 A HA -0.134 4.185 4.320 -0.003 0.000 0.217 100 A C 2.321 179.980 177.584 0.125 0.000 1.186 100 A CA 1.825 53.961 52.037 0.165 0.000 0.624 100 A CB -0.822 18.236 19.000 0.098 0.000 0.822 100 A HN 0.326 nan 8.150 nan 0.000 0.444 101 L N -0.370 120.892 121.223 0.064 0.000 2.013 101 L HA -0.261 4.078 4.340 -0.003 0.000 0.212 101 L C 2.222 179.110 176.870 0.030 0.000 1.073 101 L CA 1.696 56.563 54.840 0.044 0.000 0.753 101 L CB -0.772 41.301 42.059 0.024 0.000 0.890 101 L HN 0.324 nan 8.230 nan 0.000 0.432 102 D N -0.877 119.510 120.400 -0.022 0.000 2.123 102 D HA -0.214 4.425 4.640 -0.003 0.000 0.196 102 D C 2.107 178.362 176.300 -0.075 0.000 0.992 102 D CA 1.526 55.472 54.000 -0.089 0.000 0.833 102 D CB -0.302 40.376 40.800 -0.202 0.000 0.954 102 D HN 0.367 nan 8.370 nan 0.000 0.455 103 Y N 0.717 121.021 120.300 0.007 0.000 2.181 103 Y HA -0.092 4.457 4.550 -0.002 0.000 0.288 103 Y C 2.516 178.422 175.900 0.010 0.000 1.146 103 Y CA 0.430 58.532 58.100 0.004 0.000 1.164 103 Y CB -0.167 38.289 38.460 -0.006 0.000 0.982 103 Y HN -0.068 nan 8.280 nan 0.000 0.515 104 I N -0.388 120.287 120.570 0.174 0.000 2.264 104 I HA -0.365 3.804 4.170 -0.003 0.000 0.248 104 I C 2.570 178.738 176.117 0.085 0.000 1.111 104 I CA 1.146 62.510 61.300 0.106 0.000 1.382 104 I CB -0.540 37.507 38.000 0.078 0.000 1.060 104 I HN 0.215 nan 8.210 nan 0.000 0.418 105 A N 0.194 123.057 122.820 0.072 0.000 1.933 105 A HA -0.240 4.079 4.320 -0.003 0.000 0.218 105 A C 2.254 179.886 177.584 0.080 0.000 1.175 105 A CA 1.441 53.518 52.037 0.068 0.000 0.628 105 A CB -0.508 18.518 19.000 0.043 0.000 0.814 105 A HN 0.491 nan 8.150 nan 0.000 0.444 106 Q N -0.502 119.344 119.800 0.076 0.000 2.079 106 Q HA -0.087 4.251 4.340 -0.003 0.000 0.200 106 Q C 2.015 178.057 176.000 0.071 0.000 0.974 106 Q CA 1.445 57.294 55.803 0.076 0.000 0.840 106 Q CB -0.333 28.458 28.738 0.089 0.000 0.898 106 Q HN 0.741 nan 8.270 nan 0.000 0.430 107 I N 0.877 121.499 120.570 0.086 0.000 2.226 107 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 107 I C 1.976 178.172 176.117 0.132 0.000 1.100 107 I CA 1.397 62.754 61.300 0.095 0.000 1.374 107 I CB -0.269 37.806 38.000 0.125 0.000 1.057 107 I HN 0.225 nan 8.210 nan 0.000 0.413 108 D N 1.008 121.476 120.400 0.113 0.000 2.117 108 D HA -0.258 4.380 4.640 -0.003 0.000 0.197 108 D C 2.231 178.699 176.300 0.280 0.000 0.987 108 D CA 1.397 55.489 54.000 0.154 0.000 0.829 108 D CB 0.048 40.952 40.800 0.175 0.000 0.961 108 D HN 0.131 nan 8.370 nan 0.000 0.460 109 K N 0.040 120.565 120.400 0.207 0.000 2.026 109 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 109 K C 2.169 178.857 176.600 0.147 0.000 1.048 109 K CA 1.234 57.641 56.287 0.200 0.000 0.929 109 K CB -0.194 32.382 32.500 0.128 0.000 0.713 109 K HN 0.221 nan 8.250 nan 0.000 0.439 110 I N 0.559 121.143 120.570 0.022 0.000 2.179 110 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 110 I C 2.238 178.332 176.117 -0.038 0.000 1.088 110 I CA 1.235 62.406 61.300 -0.214 0.000 1.357 110 I CB -0.333 37.339 38.000 -0.548 0.000 1.051 110 I HN 0.197 nan 8.210 nan 0.000 0.409 111 F N 0.918 120.852 119.950 -0.027 0.000 2.043 111 F HA -0.300 4.225 4.527 -0.003 0.000 0.297 111 F C 2.107 177.746 175.800 -0.269 0.000 1.121 111 F CA 1.880 59.785 58.000 -0.159 0.000 1.199 111 F CB -0.597 38.127 39.000 -0.460 0.000 0.968 111 F HN 0.008 nan 8.300 nan 0.000 0.478 112 W N 0.843 122.245 121.300 0.171 0.000 2.392 112 W HA -0.089 4.570 4.660 -0.002 0.000 0.279 112 W C 2.372 178.884 176.519 -0.012 0.000 1.225 112 W CA 1.107 58.481 57.345 0.049 0.000 1.233 112 W CB -0.426 29.117 29.460 0.138 0.000 1.122 112 W HN 0.109 nan 8.180 nan 0.000 0.561 113 E N -0.297 120.022 120.200 0.198 0.000 2.051 113 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 113 E C 2.269 178.942 176.600 0.123 0.000 0.991 113 E CA 2.131 58.634 56.400 0.171 0.000 0.799 113 E CB -0.559 29.272 29.700 0.218 0.000 0.748 113 E HN 0.273 nan 8.360 nan 0.000 0.449 114 T N -0.196 114.380 114.554 0.037 0.000 2.929 114 T HA -0.101 4.247 4.350 -0.003 0.000 0.271 114 T C 1.647 176.326 174.700 -0.034 0.000 1.085 114 T CA 0.764 62.866 62.100 0.003 0.000 1.125 114 T CB -0.007 68.717 68.868 -0.239 0.000 0.874 114 T HN -0.122 nan 8.240 nan 0.000 0.494 115 K N 1.136 121.463 120.400 -0.121 0.000 2.365 115 K HA 0.155 4.473 4.320 -0.003 0.000 0.199 115 K C 2.137 178.780 176.600 0.071 0.000 1.045 115 K CA 0.627 56.886 56.287 -0.047 0.000 0.962 115 K CB -0.043 32.456 32.500 -0.003 0.000 0.759 115 K HN 0.518 nan 8.250 nan 0.000 0.469 116 K N -0.245 120.211 120.400 0.092 0.000 2.202 116 K HA 0.138 4.456 4.320 -0.003 0.000 0.201 116 K C 0.787 177.430 176.600 0.072 0.000 1.051 116 K CA 0.521 56.862 56.287 0.090 0.000 0.977 116 K CB 0.527 33.087 32.500 0.100 0.000 0.792 116 K HN 0.026 nan 8.250 nan 0.000 0.469 117 A N 0.000 122.868 122.820 0.079 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 117 A CA 0.000 52.078 52.037 0.067 0.000 0.836 117 A CB 0.000 19.035 19.000 0.059 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486