REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0m_1_E 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 0.000 175.275 175.328 -0.088 0.000 0.993 1 H CA 0.000 55.806 56.048 -0.404 0.000 1.023 1 H CB 0.000 29.624 29.762 -0.229 0.000 1.292 2 C N -0.302 118.751 119.300 -0.412 0.000 2.791 2 C HA 0.332 4.791 4.460 -0.000 0.000 0.270 2 C C 0.901 175.847 174.990 -0.073 0.000 1.257 2 C CA 0.465 59.352 59.018 -0.217 0.000 1.699 2 C CB -0.140 27.418 27.740 -0.304 0.000 1.904 2 C HN 0.543 nan 8.230 nan 0.000 0.603 3 D N -0.735 119.641 120.400 -0.040 0.000 3.090 3 D HA -0.160 4.480 4.640 -0.000 0.000 0.215 3 D C 0.593 176.893 176.300 -0.000 0.000 1.140 3 D CA 0.913 54.926 54.000 0.021 0.000 0.937 3 D CB -1.373 39.456 40.800 0.048 0.000 1.108 3 D HN 0.515 nan 8.370 nan 0.000 0.420 4 L N 0.678 121.880 121.223 -0.036 0.000 2.027 4 L HA 0.178 4.518 4.340 -0.000 0.000 0.206 4 L C -1.040 175.827 176.870 -0.006 0.000 1.074 4 L CA 1.479 56.302 54.840 -0.027 0.000 0.745 4 L CB -1.206 40.824 42.059 -0.049 0.000 0.898 4 L HN 0.163 nan 8.230 nan 0.000 0.433 5 P HA 0.159 nan 4.420 nan 0.000 0.284 5 P C 0.336 177.613 177.300 -0.037 0.000 1.258 5 P CA -0.126 62.972 63.100 -0.003 0.000 0.824 5 P CB 1.417 33.154 31.700 0.061 0.000 1.038 6 C N -1.846 117.391 119.300 -0.105 0.000 2.735 6 C HA 0.526 4.986 4.460 -0.000 0.000 0.271 6 C C 1.614 176.561 174.990 -0.071 0.000 1.281 6 C CA 0.438 59.389 59.018 -0.112 0.000 1.719 6 C CB -1.114 26.508 27.740 -0.197 0.000 2.024 6 C HN 0.806 nan 8.230 nan 0.000 0.566 7 G N 0.853 109.623 108.800 -0.050 0.000 2.162 7 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 7 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 7 G C -0.103 174.833 174.900 0.061 0.000 0.976 7 G CA 0.373 45.523 45.100 0.083 0.000 0.655 7 G HN 0.906 nan 8.290 nan 0.000 0.533 8 V N 0.810 120.635 119.914 -0.148 0.000 2.347 8 V HA 0.736 4.856 4.120 -0.000 0.000 0.280 8 V C -0.265 175.724 176.094 -0.175 0.000 1.021 8 V CA -0.605 61.664 62.300 -0.052 0.000 0.847 8 V CB 0.716 32.547 31.823 0.013 0.000 0.990 8 V HN 0.280 nan 8.190 nan 0.000 0.444 9 Y N 2.106 122.451 120.300 0.074 0.000 2.588 9 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 9 Y C -0.370 175.347 175.900 -0.305 0.000 1.065 9 Y CA -1.047 56.990 58.100 -0.105 0.000 1.038 9 Y CB 2.395 40.755 38.460 -0.167 0.000 1.297 9 Y HN 0.536 nan 8.280 nan 0.000 0.467 10 D N 1.237 121.391 120.400 -0.411 0.000 2.614 10 D HA 0.218 4.858 4.640 -0.000 0.000 0.203 10 D C -2.607 173.317 176.300 -0.627 0.000 1.312 10 D CA -1.545 52.105 54.000 -0.583 0.000 0.889 10 D CB 2.553 43.237 40.800 -0.192 0.000 1.615 10 D HN 0.123 nan 8.370 nan 0.000 0.567 11 P HA -0.026 nan 4.420 nan 0.000 0.226 11 P C 1.079 178.221 177.300 -0.262 0.000 1.146 11 P CA 0.944 63.745 63.100 -0.500 0.000 0.773 11 P CB 0.297 31.716 31.700 -0.468 0.000 0.772 12 A N -0.235 122.459 122.820 -0.210 0.000 1.978 12 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 12 A C 2.191 179.661 177.584 -0.190 0.000 1.170 12 A CA 1.507 53.468 52.037 -0.127 0.000 0.636 12 A CB -1.007 17.951 19.000 -0.070 0.000 0.810 12 A HN 0.239 nan 8.150 nan 0.000 0.448 13 Q N -0.732 118.871 119.800 -0.328 0.000 2.050 13 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 13 Q C 2.483 178.245 176.000 -0.396 0.000 0.980 13 Q CA 1.474 56.958 55.803 -0.531 0.000 0.840 13 Q CB -0.378 27.763 28.738 -0.995 0.000 0.898 13 Q HN 0.695 nan 8.270 nan 0.000 0.424 14 A N 1.331 124.013 122.820 -0.229 0.000 1.898 14 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 14 A C 2.054 179.644 177.584 0.011 0.000 1.181 14 A CA 1.472 53.521 52.037 0.019 0.000 0.620 14 A CB -0.511 18.512 19.000 0.039 0.000 0.819 14 A HN 0.255 nan 8.150 nan 0.000 0.442 15 R N -0.032 120.448 120.500 -0.034 0.000 2.083 15 R HA -0.107 4.232 4.340 -0.000 0.000 0.237 15 R C 1.886 178.185 176.300 -0.002 0.000 1.137 15 R CA 1.928 58.023 56.100 -0.008 0.000 0.951 15 R CB -0.478 29.814 30.300 -0.014 0.000 0.851 15 R HN 0.529 nan 8.270 nan 0.000 0.434 16 I N 1.021 121.577 120.570 -0.022 0.000 2.208 16 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 16 I C 2.165 178.292 176.117 0.017 0.000 1.097 16 I CA 1.213 62.507 61.300 -0.009 0.000 1.363 16 I CB -0.347 37.635 38.000 -0.029 0.000 1.051 16 I HN 0.239 nan 8.210 nan 0.000 0.413 17 E N 1.021 121.245 120.200 0.039 0.000 2.106 17 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 17 E C 2.354 178.984 176.600 0.050 0.000 0.984 17 E CA 1.397 57.836 56.400 0.065 0.000 0.806 17 E CB -0.291 29.485 29.700 0.126 0.000 0.750 17 E HN 0.504 nan 8.360 nan 0.000 0.458 18 A N 1.374 124.223 122.820 0.048 0.000 1.969 18 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 18 A C 1.996 179.598 177.584 0.031 0.000 1.169 18 A CA 1.274 53.336 52.037 0.041 0.000 0.635 18 A CB -0.357 18.670 19.000 0.045 0.000 0.810 18 A HN 0.197 nan 8.150 nan 0.000 0.445 19 E N -0.231 119.984 120.200 0.025 0.000 2.106 19 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 19 E C 2.189 178.802 176.600 0.023 0.000 0.984 19 E CA 1.147 57.559 56.400 0.021 0.000 0.806 19 E CB -0.120 29.590 29.700 0.015 0.000 0.750 19 E HN 0.560 nan 8.360 nan 0.000 0.458 20 S N 0.418 116.133 115.700 0.025 0.000 2.383 20 S HA -0.114 4.355 4.470 -0.000 0.000 0.227 20 S C 2.186 176.800 174.600 0.023 0.000 1.026 20 S CA 0.653 58.869 58.200 0.025 0.000 0.981 20 S CB -0.064 63.152 63.200 0.027 0.000 0.818 20 S HN 0.058 nan 8.310 nan 0.000 0.472 21 V N 1.990 121.917 119.914 0.023 0.000 2.255 21 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 21 V C 2.427 178.532 176.094 0.018 0.000 1.051 21 V CA 1.898 64.209 62.300 0.018 0.000 1.018 21 V CB -0.491 31.345 31.823 0.021 0.000 0.641 21 V HN 0.442 nan 8.190 nan 0.000 0.445 22 K N -0.026 120.387 120.400 0.021 0.000 2.097 22 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 22 K C 2.188 178.803 176.600 0.025 0.000 1.050 22 K CA 1.384 57.683 56.287 0.021 0.000 0.938 22 K CB -0.292 32.219 32.500 0.018 0.000 0.718 22 K HN 0.424 nan 8.250 nan 0.000 0.442 23 A N 1.346 124.183 122.820 0.028 0.000 1.940 23 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 23 A C 2.040 179.654 177.584 0.049 0.000 1.176 23 A CA 1.418 53.476 52.037 0.036 0.000 0.631 23 A CB -0.510 18.510 19.000 0.034 0.000 0.814 23 A HN 0.341 nan 8.150 nan 0.000 0.446 24 I N -0.691 119.904 120.570 0.040 0.000 2.315 24 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 24 I C 2.734 178.876 176.117 0.041 0.000 1.117 24 I CA 1.346 62.670 61.300 0.040 0.000 1.404 24 I CB -0.399 37.601 38.000 -0.000 0.000 1.071 24 I HN 0.434 nan 8.210 nan 0.000 0.419 25 Q N 0.490 120.307 119.800 0.028 0.000 2.124 25 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 25 Q C 2.042 178.071 176.000 0.048 0.000 0.977 25 Q CA 1.436 57.255 55.803 0.028 0.000 0.850 25 Q CB -0.104 28.645 28.738 0.019 0.000 0.901 25 Q HN 0.546 nan 8.270 nan 0.000 0.429 26 E N 0.806 121.036 120.200 0.050 0.000 2.072 26 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 26 E C 1.841 178.489 176.600 0.081 0.000 0.985 26 E CA 0.848 57.280 56.400 0.053 0.000 0.801 26 E CB 0.083 29.807 29.700 0.041 0.000 0.750 26 E HN 0.232 nan 8.360 nan 0.000 0.452 27 K N 0.208 120.680 120.400 0.119 0.000 2.148 27 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 27 K C 2.044 178.824 176.600 0.300 0.000 1.050 27 K CA 0.959 57.362 56.287 0.194 0.000 0.942 27 K CB -0.035 32.643 32.500 0.296 0.000 0.724 27 K HN 0.141 nan 8.250 nan 0.000 0.446 28 M N 0.133 119.882 119.600 0.249 0.000 2.374 28 M HA -0.097 4.383 4.480 -0.000 0.000 0.264 28 M C 2.116 178.515 176.300 0.165 0.000 1.067 28 M CA 1.117 56.560 55.300 0.239 0.000 1.103 28 M CB -0.107 32.539 32.600 0.077 0.000 1.402 28 M HN 0.152 nan 8.290 nan 0.000 0.444 29 A N -0.212 122.674 122.820 0.110 0.000 2.123 29 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 29 A C 2.043 179.661 177.584 0.056 0.000 1.152 29 A CA 1.205 53.283 52.037 0.069 0.000 0.728 29 A CB -0.368 18.660 19.000 0.047 0.000 0.814 29 A HN 0.446 nan 8.150 nan 0.000 0.464 30 A N -0.922 121.934 122.820 0.059 0.000 2.348 30 A HA 0.318 4.638 4.320 -0.000 0.000 0.224 30 A C 0.430 178.003 177.584 -0.018 0.000 1.227 30 A CA 0.125 52.170 52.037 0.013 0.000 0.885 30 A CB -0.032 18.964 19.000 -0.006 0.000 0.933 30 A HN 0.337 nan 8.150 nan 0.000 0.506 31 N N 0.536 119.250 118.700 0.024 0.000 2.549 31 N HA 0.158 4.898 4.740 -0.000 0.000 0.290 31 N C -1.129 174.460 175.510 0.132 0.000 1.122 31 N CA -0.183 52.859 53.050 -0.014 0.000 0.885 31 N CB 1.479 39.782 38.487 -0.307 0.000 1.455 31 N HN 0.146 nan 8.380 nan 0.000 0.521 32 D N 0.932 121.383 120.400 0.086 0.000 2.328 32 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 32 D C -0.023 176.342 176.300 0.109 0.000 1.072 32 D CA -0.185 53.874 54.000 0.098 0.000 0.850 32 D CB -0.196 40.638 40.800 0.056 0.000 0.922 32 D HN 0.539 nan 8.370 nan 0.000 0.516 33 D N 0.138 120.617 120.400 0.132 0.000 2.487 33 D HA -0.081 4.559 4.640 -0.000 0.000 0.243 33 D C 1.346 177.743 176.300 0.162 0.000 1.154 33 D CA -0.323 53.763 54.000 0.143 0.000 0.876 33 D CB 0.662 41.553 40.800 0.151 0.000 1.161 33 D HN -0.021 nan 8.370 nan 0.000 0.478 34 L N 4.894 126.175 121.223 0.098 0.000 1.990 34 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 34 L C 1.566 178.406 176.870 -0.050 0.000 1.072 34 L CA 2.089 56.925 54.840 -0.007 0.000 0.755 34 L CB -0.942 41.061 42.059 -0.094 0.000 0.889 34 L HN 0.683 nan 8.230 nan 0.000 0.432 35 H N -2.089 117.023 119.070 0.071 0.000 2.421 35 H HA -0.152 4.404 4.556 -0.000 0.000 0.298 35 H C 1.740 177.119 175.328 0.086 0.000 1.087 35 H CA 2.080 58.166 56.048 0.064 0.000 1.330 35 H CB -0.364 29.436 29.762 0.064 0.000 1.388 35 H HN 0.468 nan 8.280 nan 0.000 0.526 36 F N 1.428 121.440 119.950 0.104 0.000 2.146 36 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 36 F C 2.078 177.895 175.800 0.029 0.000 1.096 36 F CA 1.052 59.087 58.000 0.058 0.000 1.275 36 F CB -0.039 38.988 39.000 0.044 0.000 1.008 36 F HN 0.029 nan 8.300 nan 0.000 0.480 37 Q N 0.617 120.388 119.800 -0.048 0.000 2.124 37 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 37 Q C 2.510 178.402 176.000 -0.180 0.000 0.977 37 Q CA 1.941 57.657 55.803 -0.145 0.000 0.850 37 Q CB -0.524 28.200 28.738 -0.023 0.000 0.901 37 Q HN 0.526 nan 8.270 nan 0.000 0.429 38 I N 0.256 120.750 120.570 -0.127 0.000 2.163 38 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 38 I C 2.515 178.557 176.117 -0.125 0.000 1.081 38 I CA 1.136 62.369 61.300 -0.111 0.000 1.353 38 I CB -0.256 37.687 38.000 -0.095 0.000 1.054 38 I HN 0.150 nan 8.210 nan 0.000 0.407 39 R N 0.795 121.215 120.500 -0.134 0.000 2.081 39 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 39 R C 2.449 178.618 176.300 -0.219 0.000 1.131 39 R CA 1.496 57.515 56.100 -0.134 0.000 0.960 39 R CB -0.517 29.735 30.300 -0.081 0.000 0.856 39 R HN 0.376 nan 8.270 nan 0.000 0.436 40 A N 0.518 123.090 122.820 -0.413 0.000 1.902 40 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 40 A C 2.185 179.641 177.584 -0.212 0.000 1.181 40 A CA 1.917 53.709 52.037 -0.409 0.000 0.623 40 A CB -0.760 17.840 19.000 -0.668 0.000 0.818 40 A HN 0.269 nan 8.150 nan 0.000 0.443 41 T N -0.352 114.096 114.554 -0.178 0.000 2.737 41 T HA -0.109 4.240 4.350 -0.000 0.000 0.265 41 T C 1.904 176.555 174.700 -0.081 0.000 1.038 41 T CA 1.550 63.586 62.100 -0.107 0.000 1.144 41 T CB -0.455 68.360 68.868 -0.089 0.000 0.866 41 T HN 0.151 nan 8.240 nan 0.000 0.434 42 V N 1.450 121.315 119.914 -0.081 0.000 2.287 42 V HA -0.154 3.965 4.120 -0.000 0.000 0.248 42 V C 2.382 178.446 176.094 -0.049 0.000 1.053 42 V CA 1.605 63.872 62.300 -0.056 0.000 1.027 42 V CB -0.585 31.209 31.823 -0.049 0.000 0.646 42 V HN 0.484 nan 8.190 nan 0.000 0.447 43 I N -0.286 120.248 120.570 -0.060 0.000 2.353 43 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 43 I C 2.538 178.634 176.117 -0.035 0.000 1.119 43 I CA 1.605 62.879 61.300 -0.043 0.000 1.417 43 I CB -0.402 37.571 38.000 -0.045 0.000 1.078 43 I HN 0.279 nan 8.210 nan 0.000 0.421 44 K N 1.252 121.623 120.400 -0.047 0.000 2.097 44 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 44 K C 2.030 178.618 176.600 -0.021 0.000 1.049 44 K CA 1.709 57.977 56.287 -0.031 0.000 0.933 44 K CB 0.025 32.501 32.500 -0.040 0.000 0.717 44 K HN 0.082 nan 8.250 nan 0.000 0.442 45 E N 0.804 120.988 120.200 -0.027 0.000 2.077 45 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 45 E C 1.965 178.555 176.600 -0.016 0.000 0.989 45 E CA 1.718 58.105 56.400 -0.021 0.000 0.800 45 E CB 0.059 29.744 29.700 -0.026 0.000 0.746 45 E HN 0.407 nan 8.360 nan 0.000 0.452 46 Q N -0.602 119.187 119.800 -0.017 0.000 2.079 46 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 46 Q C 2.131 178.128 176.000 -0.005 0.000 0.974 46 Q CA 1.142 56.937 55.803 -0.014 0.000 0.840 46 Q CB -0.034 28.695 28.738 -0.015 0.000 0.898 46 Q HN 0.085 nan 8.270 nan 0.000 0.430 47 R N 0.474 120.976 120.500 0.003 0.000 2.090 47 R HA 0.028 4.368 4.340 -0.000 0.000 0.228 47 R C 2.055 178.371 176.300 0.026 0.000 1.110 47 R CA 1.213 57.325 56.100 0.020 0.000 0.973 47 R CB -1.077 29.236 30.300 0.022 0.000 0.869 47 R HN 0.266 nan 8.270 nan 0.000 0.440 48 A N 1.236 124.065 122.820 0.016 0.000 1.930 48 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 48 A C 2.161 179.756 177.584 0.018 0.000 1.175 48 A CA 1.638 53.687 52.037 0.020 0.000 0.627 48 A CB -0.301 18.705 19.000 0.011 0.000 0.815 48 A HN 0.285 nan 8.150 nan 0.000 0.443 49 E N 0.255 120.458 120.200 0.005 0.000 2.110 49 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 49 E C 1.784 178.383 176.600 -0.001 0.000 0.988 49 E CA 1.179 57.578 56.400 -0.001 0.000 0.804 49 E CB -0.411 29.279 29.700 -0.017 0.000 0.745 49 E HN 0.591 nan 8.360 nan 0.000 0.458 50 L N -0.208 121.008 121.223 -0.010 0.000 2.093 50 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 50 L C 2.487 179.341 176.870 -0.027 0.000 1.085 50 L CA 1.065 55.874 54.840 -0.051 0.000 0.755 50 L CB -0.542 41.516 42.059 -0.002 0.000 0.904 50 L HN 0.234 nan 8.230 nan 0.000 0.435 51 A N 0.159 123.023 122.820 0.074 0.000 1.902 51 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 51 A C 2.310 179.944 177.584 0.084 0.000 1.181 51 A CA 1.725 53.838 52.037 0.126 0.000 0.623 51 A CB -0.342 18.712 19.000 0.090 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.443 52 K N -1.472 118.957 120.400 0.049 0.000 2.057 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 52 K C 2.090 178.718 176.600 0.047 0.000 1.049 52 K CA 1.616 57.925 56.287 0.037 0.000 0.931 52 K CB -0.348 32.164 32.500 0.021 0.000 0.714 52 K HN 0.737 nan 8.250 nan 0.000 0.440 53 H N 0.768 119.797 119.070 -0.068 0.000 2.319 53 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 53 H C 1.962 177.262 175.328 -0.046 0.000 1.092 53 H CA 1.833 57.826 56.048 -0.091 0.000 1.302 53 H CB -0.026 29.614 29.762 -0.204 0.000 1.373 53 H HN 0.257 nan 8.280 nan 0.000 0.497 54 H N -0.050 118.981 119.070 -0.066 0.000 2.387 54 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 54 H C 2.576 177.860 175.328 -0.073 0.000 1.090 54 H CA 1.499 57.474 56.048 -0.121 0.000 1.332 54 H CB -0.254 29.477 29.762 -0.052 0.000 1.386 54 H HN 0.375 nan 8.280 nan 0.000 0.516 55 L N 0.333 121.614 121.223 0.096 0.000 2.093 55 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 55 L C 2.111 179.074 176.870 0.155 0.000 1.085 55 L CA 0.914 55.816 54.840 0.104 0.000 0.755 55 L CB -0.246 41.856 42.059 0.073 0.000 0.904 55 L HN 0.090 nan 8.230 nan 0.000 0.435 56 D N -0.147 120.313 120.400 0.101 0.000 2.144 56 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 56 D C 2.321 178.780 176.300 0.265 0.000 0.984 56 D CA 1.039 55.156 54.000 0.195 0.000 0.834 56 D CB -0.117 40.757 40.800 0.123 0.000 0.955 56 D HN 0.079 nan 8.370 nan 0.000 0.465 57 V N 0.923 120.889 119.914 0.086 0.000 2.358 57 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 57 V C 2.611 178.836 176.094 0.218 0.000 1.047 57 V CA 1.032 63.406 62.300 0.123 0.000 1.035 57 V CB -0.381 31.459 31.823 0.028 0.000 0.658 57 V HN 0.206 nan 8.190 nan 0.000 0.452 58 L N -1.568 119.769 121.223 0.190 0.000 2.017 58 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 58 L C 2.327 179.397 176.870 0.334 0.000 1.073 58 L CA 2.238 57.148 54.840 0.118 0.000 0.745 58 L CB -0.575 41.522 42.059 0.063 0.000 0.894 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 W N 1.120 122.610 121.300 0.317 0.000 2.355 59 W HA -0.243 4.417 4.660 -0.000 0.000 0.309 59 W C 2.929 179.690 176.519 0.404 0.000 1.206 59 W CA 1.999 59.619 57.345 0.459 0.000 1.284 59 W CB -0.238 29.410 29.460 0.313 0.000 1.145 59 W HN 0.232 nan 8.180 nan 0.000 0.502 60 S N -0.995 114.844 115.700 0.231 0.000 2.406 60 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 60 S C 1.287 175.891 174.600 0.007 0.000 1.030 60 S CA 1.429 59.602 58.200 -0.046 0.000 0.958 60 S CB -0.411 62.864 63.200 0.126 0.000 0.811 60 S HN 0.188 nan 8.310 nan 0.000 0.489 61 D N -0.265 120.194 120.400 0.098 0.000 2.490 61 D HA 0.168 4.808 4.640 -0.000 0.000 0.244 61 D C 1.598 177.880 176.300 -0.030 0.000 0.979 61 D CA 0.699 54.765 54.000 0.110 0.000 0.924 61 D CB -0.541 40.431 40.800 0.286 0.000 1.075 61 D HN 0.440 nan 8.370 nan 0.000 0.488 62 Y N 0.853 120.921 120.300 -0.386 0.000 2.153 62 Y HA 0.081 4.631 4.550 -0.000 0.000 0.289 62 Y C 0.176 175.797 175.900 -0.465 0.000 1.119 62 Y CA 0.572 58.170 58.100 -0.836 0.000 1.116 62 Y CB -0.337 37.291 38.460 -1.386 0.000 1.004 62 Y HN -0.270 nan 8.280 nan 0.000 0.501 63 F N 3.329 123.065 119.950 -0.358 0.000 2.543 63 F HA 0.176 4.702 4.527 -0.000 0.000 0.375 63 F C 0.391 175.984 175.800 -0.345 0.000 1.075 63 F CA -0.147 57.596 58.000 -0.429 0.000 1.225 63 F CB 0.214 38.880 39.000 -0.556 0.000 1.099 63 F HN -0.062 nan 8.300 nan 0.000 0.561 64 K N 4.851 125.165 120.400 -0.145 0.000 2.211 64 K HA 0.359 4.679 4.320 -0.000 0.000 0.237 64 K C -1.784 174.711 176.600 -0.175 0.000 1.002 64 K CA -2.029 54.113 56.287 -0.242 0.000 0.885 64 K CB 0.670 32.914 32.500 -0.428 0.000 1.136 64 K HN 0.092 nan 8.250 nan 0.000 0.448 65 P HA -0.160 nan 4.420 nan 0.000 0.217 65 P C -1.504 175.810 177.300 0.023 0.000 1.158 65 P CA 1.925 65.094 63.100 0.116 0.000 0.887 65 P CB -0.589 31.136 31.700 0.041 0.000 0.792 66 P HA -0.169 nan 4.420 nan 0.000 0.218 66 P C 1.175 178.436 177.300 -0.064 0.000 1.148 66 P CA 1.512 64.536 63.100 -0.127 0.000 0.822 66 P CB -0.506 31.063 31.700 -0.217 0.000 0.784 67 H N -2.497 116.501 119.070 -0.120 0.000 2.353 67 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 67 H C 1.550 176.776 175.328 -0.170 0.000 1.090 67 H CA 0.787 56.741 56.048 -0.156 0.000 1.327 67 H CB -0.543 29.020 29.762 -0.332 0.000 1.383 67 H HN 0.097 nan 8.280 nan 0.000 0.508 68 F N 1.174 121.158 119.950 0.057 0.000 2.293 68 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 68 F C 2.266 178.084 175.800 0.030 0.000 1.086 68 F CA 0.757 58.724 58.000 -0.055 0.000 1.375 68 F CB -0.056 38.852 39.000 -0.153 0.000 1.045 68 F HN 0.177 nan 8.300 nan 0.000 0.516 69 E N -0.323 119.989 120.200 0.186 0.000 2.072 69 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 69 E C 2.330 178.959 176.600 0.048 0.000 0.982 69 E CA 1.204 57.669 56.400 0.108 0.000 0.803 69 E CB -0.439 29.300 29.700 0.064 0.000 0.755 69 E HN 0.265 nan 8.360 nan 0.000 0.453 70 S N 0.111 115.827 115.700 0.028 0.000 2.402 70 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 70 S C 0.304 174.721 174.600 -0.305 0.000 1.021 70 S CA 0.845 58.965 58.200 -0.133 0.000 0.974 70 S CB -0.098 63.022 63.200 -0.134 0.000 0.800 70 S HN 0.218 nan 8.310 nan 0.000 0.484 71 Y N 0.488 120.782 120.300 -0.010 0.000 2.863 71 Y HA 0.364 4.914 4.550 -0.000 0.000 0.348 71 Y C -2.202 173.710 175.900 0.020 0.000 1.028 71 Y CA -2.495 55.593 58.100 -0.020 0.000 1.213 71 Y CB 0.676 39.080 38.460 -0.093 0.000 1.120 71 Y HN 0.087 nan 8.280 nan 0.000 0.598 72 P HA -0.194 nan 4.420 nan 0.000 0.218 72 P C 0.531 177.918 177.300 0.144 0.000 1.146 72 P CA 1.654 64.832 63.100 0.130 0.000 0.820 72 P CB 0.365 32.111 31.700 0.078 0.000 0.778 73 E N -1.761 118.521 120.200 0.137 0.000 2.474 73 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 73 E C 1.508 178.172 176.600 0.107 0.000 1.039 73 E CA -0.249 56.220 56.400 0.116 0.000 0.881 73 E CB -0.364 29.395 29.700 0.099 0.000 0.970 73 E HN 0.119 nan 8.360 nan 0.000 0.486 74 L N 1.166 122.455 121.223 0.110 0.000 2.017 74 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 74 L C 2.048 178.988 176.870 0.116 0.000 1.073 74 L CA 1.940 56.793 54.840 0.021 0.000 0.745 74 L CB -0.452 41.522 42.059 -0.143 0.000 0.894 74 L HN 0.217 nan 8.230 nan 0.000 0.432 75 H N -0.898 118.319 119.070 0.245 0.000 2.319 75 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 75 H C 2.100 177.436 175.328 0.012 0.000 1.092 75 H CA 2.095 58.251 56.048 0.179 0.000 1.302 75 H CB -0.635 29.172 29.762 0.076 0.000 1.373 75 H HN 0.364 nan 8.280 nan 0.000 0.497 76 T N 1.845 116.480 114.554 0.136 0.000 2.746 76 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 76 T C 2.232 176.892 174.700 -0.067 0.000 1.039 76 T CA 1.126 63.234 62.100 0.014 0.000 1.142 76 T CB -0.489 68.396 68.868 0.028 0.000 0.866 76 T HN 0.091 nan 8.240 nan 0.000 0.444 77 L N 1.425 122.626 121.223 -0.037 0.000 2.012 77 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 77 L C 2.419 179.184 176.870 -0.175 0.000 1.073 77 L CA 1.646 56.426 54.840 -0.100 0.000 0.748 77 L CB -0.797 41.254 42.059 -0.013 0.000 0.891 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 V N 0.295 120.155 119.914 -0.090 0.000 2.427 78 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 78 V C 2.532 178.491 176.094 -0.225 0.000 1.051 78 V CA 1.942 64.180 62.300 -0.105 0.000 1.048 78 V CB -1.070 30.752 31.823 -0.003 0.000 0.666 78 V HN 0.620 nan 8.190 nan 0.000 0.456 79 N N 0.315 118.858 118.700 -0.261 0.000 2.120 79 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 79 N C 1.866 177.215 175.510 -0.268 0.000 1.024 79 N CA 1.675 54.554 53.050 -0.285 0.000 0.852 79 N CB 0.054 38.392 38.487 -0.249 0.000 1.003 79 N HN 0.623 nan 8.380 nan 0.000 0.424 80 E N 0.337 120.333 120.200 -0.340 0.000 2.106 80 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 80 E C 2.007 178.265 176.600 -0.570 0.000 0.984 80 E CA 0.937 57.047 56.400 -0.484 0.000 0.806 80 E CB -0.091 29.160 29.700 -0.748 0.000 0.750 80 E HN 0.403 nan 8.360 nan 0.000 0.458 81 A N 1.318 123.813 122.820 -0.543 0.000 1.877 81 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 81 A C 2.579 180.106 177.584 -0.095 0.000 1.186 81 A CA 1.795 53.685 52.037 -0.245 0.000 0.620 81 A CB -0.908 18.034 19.000 -0.096 0.000 0.822 81 A HN 0.233 nan 8.150 nan 0.000 0.443 82 V N -2.242 117.598 119.914 -0.124 0.000 2.515 82 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 82 V C 1.988 178.040 176.094 -0.069 0.000 1.058 82 V CA 2.212 64.463 62.300 -0.081 0.000 1.064 82 V CB -0.867 30.889 31.823 -0.112 0.000 0.675 82 V HN 0.469 nan 8.190 nan 0.000 0.461 83 K N 1.002 121.343 120.400 -0.098 0.000 2.148 83 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 83 K C 2.369 178.960 176.600 -0.016 0.000 1.050 83 K CA 1.296 57.545 56.287 -0.064 0.000 0.942 83 K CB -0.401 32.051 32.500 -0.080 0.000 0.724 83 K HN 0.585 nan 8.250 nan 0.000 0.446 84 A N 1.092 123.918 122.820 0.009 0.000 1.969 84 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 84 A C 2.006 179.626 177.584 0.060 0.000 1.169 84 A CA 1.067 53.157 52.037 0.088 0.000 0.635 84 A CB -0.410 18.732 19.000 0.236 0.000 0.810 84 A HN 0.151 nan 8.150 nan 0.000 0.445 85 L N -0.762 120.484 121.223 0.038 0.000 2.109 85 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 85 L C 2.784 179.663 176.870 0.014 0.000 1.086 85 L CA 1.208 56.065 54.840 0.029 0.000 0.760 85 L CB -0.297 41.777 42.059 0.025 0.000 0.910 85 L HN 0.303 nan 8.230 nan 0.000 0.437 86 S N -0.088 115.614 115.700 0.002 0.000 2.368 86 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 86 S C 2.173 176.774 174.600 0.001 0.000 1.030 86 S CA 1.198 59.395 58.200 -0.004 0.000 0.999 86 S CB -0.210 62.981 63.200 -0.015 0.000 0.844 86 S HN 0.497 nan 8.310 nan 0.000 0.459 87 A N 1.329 124.155 122.820 0.009 0.000 1.930 87 A HA 0.154 4.473 4.320 -0.000 0.000 0.217 87 A C 2.291 179.883 177.584 0.013 0.000 1.175 87 A CA 1.580 53.625 52.037 0.013 0.000 0.627 87 A CB -0.875 18.140 19.000 0.025 0.000 0.815 87 A HN 0.507 nan 8.150 nan 0.000 0.443 88 A N -0.267 122.563 122.820 0.018 0.000 1.969 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 88 A C 2.067 179.654 177.584 0.005 0.000 1.169 88 A CA 1.607 53.653 52.037 0.015 0.000 0.635 88 A CB -0.343 18.670 19.000 0.022 0.000 0.810 88 A HN 0.532 nan 8.150 nan 0.000 0.445 89 K N -0.301 120.100 120.400 0.002 0.000 2.057 89 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 89 K C 1.739 178.333 176.600 -0.010 0.000 1.049 89 K CA 1.206 57.489 56.287 -0.006 0.000 0.931 89 K CB -0.233 32.262 32.500 -0.008 0.000 0.714 89 K HN 0.408 nan 8.250 nan 0.000 0.440 90 A N 0.715 123.531 122.820 -0.007 0.000 2.302 90 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 90 A C 0.400 177.980 177.584 -0.006 0.000 1.243 90 A CA 0.035 52.067 52.037 -0.008 0.000 0.856 90 A CB 0.109 19.105 19.000 -0.006 0.000 0.893 90 A HN 0.123 nan 8.150 nan 0.000 0.491 91 S N -1.667 114.030 115.700 -0.004 0.000 2.569 91 S HA 0.467 4.936 4.470 -0.000 0.000 0.280 91 S C 0.738 175.336 174.600 -0.003 0.000 1.111 91 S CA 0.326 58.525 58.200 -0.002 0.000 0.887 91 S CB 1.466 64.668 63.200 0.004 0.000 1.095 91 S HN 0.529 nan 8.310 nan 0.000 0.476 92 T N -0.711 113.843 114.554 -0.000 0.000 3.054 92 T HA 0.241 4.591 4.350 -0.000 0.000 0.255 92 T C 0.089 174.795 174.700 0.010 0.000 1.035 92 T CA -0.120 61.981 62.100 0.003 0.000 0.941 92 T CB -0.170 68.701 68.868 0.004 0.000 1.026 92 T HN 0.481 nan 8.240 nan 0.000 0.533 93 D N 2.960 123.365 120.400 0.009 0.000 2.339 93 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 93 D C -1.730 174.577 176.300 0.011 0.000 1.214 93 D CA -2.448 51.558 54.000 0.010 0.000 0.877 93 D CB 1.792 42.597 40.800 0.008 0.000 1.111 93 D HN 0.013 nan 8.370 nan 0.000 0.478 94 P HA -0.111 nan 4.420 nan 0.000 0.221 94 P C 0.847 178.152 177.300 0.008 0.000 1.145 94 P CA 1.052 64.160 63.100 0.013 0.000 0.795 94 P CB 0.232 31.941 31.700 0.015 0.000 0.775 95 A N -0.384 122.439 122.820 0.005 0.000 1.972 95 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 95 A C 2.213 179.797 177.584 0.001 0.000 1.169 95 A CA 2.288 54.325 52.037 -0.001 0.000 0.635 95 A CB -1.832 17.167 19.000 -0.002 0.000 0.810 95 A HN 0.340 nan 8.150 nan 0.000 0.446 96 T N -2.985 111.574 114.554 0.008 0.000 2.857 96 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 96 T C 1.902 176.614 174.700 0.021 0.000 1.048 96 T CA 1.439 63.549 62.100 0.016 0.000 1.139 96 T CB -0.779 68.099 68.868 0.018 0.000 0.874 96 T HN 0.360 nan 8.240 nan 0.000 0.455 97 G N 0.901 109.711 108.800 0.017 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 1.646 176.556 174.900 0.017 0.000 1.150 97 G CA 0.891 46.004 45.100 0.021 0.000 0.776 97 G HN 0.535 nan 8.290 nan 0.000 0.542 98 Q N 0.633 120.436 119.800 0.005 0.000 2.119 98 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 98 Q C 2.344 178.327 176.000 -0.028 0.000 0.972 98 Q CA 1.730 57.528 55.803 -0.008 0.000 0.847 98 Q CB -0.313 28.417 28.738 -0.014 0.000 0.903 98 Q HN 0.526 nan 8.270 nan 0.000 0.433 99 K N -0.829 119.552 120.400 -0.031 0.000 2.097 99 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 99 K C 1.836 178.415 176.600 -0.033 0.000 1.049 99 K CA 1.215 57.454 56.287 -0.081 0.000 0.933 99 K CB -0.269 32.209 32.500 -0.038 0.000 0.717 99 K HN 0.262 nan 8.250 nan 0.000 0.442 100 A N 1.203 124.064 122.820 0.068 0.000 1.898 100 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 100 A C 2.092 179.742 177.584 0.109 0.000 1.181 100 A CA 1.184 53.308 52.037 0.145 0.000 0.620 100 A CB -0.578 18.482 19.000 0.099 0.000 0.819 100 A HN 0.312 nan 8.150 nan 0.000 0.442 101 L N -0.381 120.871 121.223 0.048 0.000 2.083 101 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 101 L C 2.013 178.898 176.870 0.024 0.000 1.083 101 L CA 1.405 56.266 54.840 0.036 0.000 0.752 101 L CB -0.589 41.480 42.059 0.017 0.000 0.899 101 L HN 0.327 nan 8.230 nan 0.000 0.433 102 D N -0.931 119.450 120.400 -0.031 0.000 2.144 102 D HA -0.197 4.443 4.640 -0.000 0.000 0.199 102 D C 2.068 178.347 176.300 -0.035 0.000 0.984 102 D CA 1.368 55.321 54.000 -0.079 0.000 0.834 102 D CB -0.158 40.528 40.800 -0.190 0.000 0.955 102 D HN 0.272 nan 8.370 nan 0.000 0.465 103 Y N 0.956 121.267 120.300 0.018 0.000 2.200 103 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 103 Y C 2.432 178.346 175.900 0.023 0.000 1.137 103 Y CA 0.218 58.329 58.100 0.019 0.000 1.163 103 Y CB -0.512 37.956 38.460 0.013 0.000 0.988 103 Y HN -0.029 nan 8.280 nan 0.000 0.518 104 I N -0.705 119.977 120.570 0.186 0.000 2.286 104 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 104 I C 2.493 178.665 176.117 0.091 0.000 1.115 104 I CA 1.165 62.531 61.300 0.111 0.000 1.392 104 I CB -0.560 37.485 38.000 0.075 0.000 1.065 104 I HN 0.159 nan 8.210 nan 0.000 0.418 105 A N 0.127 122.997 122.820 0.083 0.000 1.930 105 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 105 A C 2.255 179.896 177.584 0.095 0.000 1.175 105 A CA 1.390 53.474 52.037 0.078 0.000 0.627 105 A CB -0.478 18.554 19.000 0.052 0.000 0.815 105 A HN 0.459 nan 8.150 nan 0.000 0.443 106 Q N -0.651 119.211 119.800 0.103 0.000 2.119 106 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 106 Q C 1.978 178.035 176.000 0.095 0.000 0.972 106 Q CA 1.367 57.234 55.803 0.106 0.000 0.847 106 Q CB -0.250 28.570 28.738 0.136 0.000 0.903 106 Q HN 0.749 nan 8.270 nan 0.000 0.433 107 I N 0.891 121.521 120.570 0.101 0.000 2.252 107 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 107 I C 2.282 178.474 176.117 0.124 0.000 1.102 107 I CA 1.012 62.370 61.300 0.097 0.000 1.385 107 I CB -0.310 37.757 38.000 0.112 0.000 1.064 107 I HN 0.272 nan 8.210 nan 0.000 0.414 108 D N 1.445 121.910 120.400 0.109 0.000 2.123 108 D HA -0.262 4.378 4.640 -0.000 0.000 0.196 108 D C 2.133 178.601 176.300 0.279 0.000 0.992 108 D CA 1.401 55.489 54.000 0.147 0.000 0.833 108 D CB 0.126 41.026 40.800 0.168 0.000 0.954 108 D HN 0.266 nan 8.370 nan 0.000 0.455 109 K N 0.385 120.915 120.400 0.216 0.000 2.026 109 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 109 K C 2.513 179.212 176.600 0.164 0.000 1.048 109 K CA 1.040 57.455 56.287 0.213 0.000 0.929 109 K CB -0.142 32.443 32.500 0.142 0.000 0.713 109 K HN 0.164 nan 8.250 nan 0.000 0.439 110 I N 0.538 121.140 120.570 0.054 0.000 2.226 110 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 110 I C 2.234 178.314 176.117 -0.061 0.000 1.100 110 I CA 1.013 62.222 61.300 -0.151 0.000 1.374 110 I CB -0.321 37.420 38.000 -0.432 0.000 1.057 110 I HN 0.198 nan 8.210 nan 0.000 0.413 111 F N 1.107 121.002 119.950 -0.091 0.000 2.043 111 F HA -0.281 4.246 4.527 -0.000 0.000 0.297 111 F C 2.098 177.673 175.800 -0.374 0.000 1.121 111 F CA 1.802 59.624 58.000 -0.296 0.000 1.199 111 F CB -0.651 37.989 39.000 -0.601 0.000 0.968 111 F HN -0.007 nan 8.300 nan 0.000 0.478 112 W N 0.912 122.223 121.300 0.020 0.000 2.392 112 W HA -0.087 4.573 4.660 -0.000 0.000 0.279 112 W C 2.386 178.849 176.519 -0.092 0.000 1.225 112 W CA 1.148 58.447 57.345 -0.076 0.000 1.233 112 W CB -0.428 29.074 29.460 0.070 0.000 1.122 112 W HN 0.109 nan 8.180 nan 0.000 0.561 113 E N -0.414 119.866 120.200 0.134 0.000 2.072 113 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 113 E C 2.224 178.859 176.600 0.060 0.000 0.985 113 E CA 1.958 58.432 56.400 0.124 0.000 0.801 113 E CB -0.455 29.352 29.700 0.178 0.000 0.750 113 E HN 0.310 nan 8.360 nan 0.000 0.452 114 T N -0.408 114.110 114.554 -0.060 0.000 2.951 114 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 114 T C 1.744 176.379 174.700 -0.109 0.000 1.073 114 T CA 0.519 62.559 62.100 -0.100 0.000 1.134 114 T CB 0.082 68.723 68.868 -0.377 0.000 0.884 114 T HN -0.106 nan 8.240 nan 0.000 0.479 115 K N 1.518 121.785 120.400 -0.222 0.000 2.103 115 K HA 0.096 4.416 4.320 -0.000 0.000 0.204 115 K C 2.261 178.866 176.600 0.009 0.000 1.052 115 K CA 0.989 57.174 56.287 -0.170 0.000 0.945 115 K CB -0.130 32.186 32.500 -0.306 0.000 0.722 115 K HN 0.459 nan 8.250 nan 0.000 0.443 116 K N 0.411 120.847 120.400 0.060 0.000 2.305 116 K HA 0.079 4.399 4.320 -0.000 0.000 0.199 116 K C 1.152 177.787 176.600 0.059 0.000 1.047 116 K CA 0.183 56.517 56.287 0.078 0.000 0.976 116 K CB 0.232 32.790 32.500 0.097 0.000 0.765 116 K HN 0.026 nan 8.250 nan 0.000 0.474 117 A N 0.000 122.854 122.820 0.057 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.072 52.037 0.059 0.000 0.836 117 A CB 0.000 19.048 19.000 0.080 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486