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 1t6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG 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 0.000 175.304 175.328 -0.040 0.000 0.993 1 H CA 0.000 55.840 56.048 -0.347 0.000 1.023 1 H CB 0.000 29.623 29.762 -0.232 0.000 1.292 2 C N -0.249 119.130 119.300 0.131 0.000 2.906 2 C HA 0.455 4.915 4.460 -0.000 0.000 0.274 2 C C 0.817 175.835 174.990 0.046 0.000 1.257 2 C CA 0.381 59.377 59.018 -0.036 0.000 1.695 2 C CB -0.042 27.688 27.740 -0.016 0.000 1.958 2 C HN 0.528 nan 8.230 nan 0.000 0.619 3 D N -0.648 119.806 120.400 0.091 0.000 3.068 3 D HA -0.160 4.480 4.640 -0.000 0.000 0.218 3 D C 0.588 176.931 176.300 0.071 0.000 1.145 3 D CA 0.884 54.941 54.000 0.095 0.000 0.896 3 D CB -1.383 39.466 40.800 0.081 0.000 1.105 3 D HN 0.512 nan 8.370 nan 0.000 0.423 4 L N 0.760 122.022 121.223 0.066 0.000 2.017 4 L HA 0.142 4.481 4.340 -0.000 0.000 0.208 4 L C -1.088 175.812 176.870 0.050 0.000 1.073 4 L CA 1.475 56.345 54.840 0.050 0.000 0.745 4 L CB -1.220 40.865 42.059 0.044 0.000 0.894 4 L HN 0.151 nan 8.230 nan 0.000 0.432 5 P HA 0.118 nan 4.420 nan 0.000 0.278 5 P C 0.471 177.804 177.300 0.054 0.000 1.238 5 P CA -0.075 63.073 63.100 0.080 0.000 0.794 5 P CB 1.162 32.929 31.700 0.111 0.000 0.955 6 C N -1.028 118.289 119.300 0.029 0.000 2.735 6 C HA 0.487 4.947 4.460 -0.000 0.000 0.271 6 C C 1.649 176.619 174.990 -0.033 0.000 1.281 6 C CA 0.434 59.447 59.018 -0.008 0.000 1.719 6 C CB -1.236 26.491 27.740 -0.021 0.000 2.024 6 C HN 0.804 nan 8.230 nan 0.000 0.566 7 G N 0.818 109.612 108.800 -0.010 0.000 2.184 7 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.264 7 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.264 7 G C -0.070 174.823 174.900 -0.012 0.000 0.975 7 G CA 0.399 45.545 45.100 0.077 0.000 0.642 7 G HN 0.895 nan 8.290 nan 0.000 0.536 8 V N 0.857 120.591 119.914 -0.300 0.000 2.350 8 V HA 0.712 4.832 4.120 -0.000 0.000 0.276 8 V C -0.258 175.442 176.094 -0.657 0.000 1.028 8 V CA -0.537 61.544 62.300 -0.365 0.000 0.860 8 V CB 0.638 32.198 31.823 -0.438 0.000 0.990 8 V HN 0.275 nan 8.190 nan 0.000 0.453 9 Y N 2.230 122.456 120.300 -0.124 0.000 2.562 9 Y HA 0.708 5.257 4.550 -0.001 0.000 0.345 9 Y C -0.367 175.340 175.900 -0.322 0.000 1.045 9 Y CA -1.079 56.902 58.100 -0.198 0.000 1.028 9 Y CB 2.324 40.657 38.460 -0.212 0.000 1.297 9 Y HN 0.538 nan 8.280 nan 0.000 0.463 10 D N 1.873 122.079 120.400 -0.322 0.000 2.804 10 D HA 0.253 4.893 4.640 -0.000 0.000 0.209 10 D C -2.540 173.460 176.300 -0.501 0.000 1.314 10 D CA -1.833 51.878 54.000 -0.483 0.000 0.894 10 D CB 2.802 43.531 40.800 -0.119 0.000 1.615 10 D HN 0.137 nan 8.370 nan 0.000 0.571 11 P HA -0.032 nan 4.420 nan 0.000 0.226 11 P C 1.088 178.286 177.300 -0.169 0.000 1.146 11 P CA 0.871 63.741 63.100 -0.383 0.000 0.773 11 P CB 0.231 31.719 31.700 -0.354 0.000 0.772 12 A N -0.088 122.664 122.820 -0.113 0.000 2.032 12 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 12 A C 2.195 179.714 177.584 -0.108 0.000 1.165 12 A CA 1.557 53.559 52.037 -0.059 0.000 0.645 12 A CB -1.034 17.953 19.000 -0.022 0.000 0.807 12 A HN 0.262 nan 8.150 nan 0.000 0.453 13 Q N -0.692 118.982 119.800 -0.209 0.000 2.050 13 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 13 Q C 2.502 178.331 176.000 -0.284 0.000 0.980 13 Q CA 1.476 57.048 55.803 -0.386 0.000 0.840 13 Q CB -0.407 27.865 28.738 -0.777 0.000 0.898 13 Q HN 0.693 nan 8.270 nan 0.000 0.424 14 A N 1.439 124.176 122.820 -0.139 0.000 1.902 14 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 14 A C 2.089 179.703 177.584 0.050 0.000 1.181 14 A CA 1.476 53.558 52.037 0.074 0.000 0.623 14 A CB -0.554 18.497 19.000 0.085 0.000 0.818 14 A HN 0.233 nan 8.150 nan 0.000 0.443 15 R N -0.477 120.028 120.500 0.008 0.000 2.083 15 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 15 R C 2.062 178.375 176.300 0.023 0.000 1.137 15 R CA 1.782 57.895 56.100 0.021 0.000 0.951 15 R CB -0.360 29.949 30.300 0.014 0.000 0.851 15 R HN 0.579 nan 8.270 nan 0.000 0.434 16 I N 0.815 121.391 120.570 0.009 0.000 2.394 16 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 16 I C 1.471 177.609 176.117 0.035 0.000 1.136 16 I CA 1.322 62.631 61.300 0.016 0.000 1.425 16 I CB -0.010 37.992 38.000 0.004 0.000 1.079 16 I HN 0.262 nan 8.210 nan 0.000 0.425 17 E N 1.033 121.268 120.200 0.059 0.000 2.072 17 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 17 E C 2.205 178.841 176.600 0.059 0.000 0.985 17 E CA 1.300 57.746 56.400 0.077 0.000 0.801 17 E CB -0.321 29.459 29.700 0.134 0.000 0.750 17 E HN 0.579 nan 8.360 nan 0.000 0.452 18 A N 1.441 124.297 122.820 0.060 0.000 1.969 18 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 18 A C 2.031 179.638 177.584 0.038 0.000 1.169 18 A CA 1.376 53.443 52.037 0.050 0.000 0.635 18 A CB -0.409 18.625 19.000 0.057 0.000 0.810 18 A HN 0.203 nan 8.150 nan 0.000 0.445 19 E N 0.184 120.404 120.200 0.033 0.000 2.077 19 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 19 E C 2.395 179.010 176.600 0.025 0.000 0.989 19 E CA 1.582 57.998 56.400 0.026 0.000 0.800 19 E CB -0.197 29.516 29.700 0.022 0.000 0.746 19 E HN 0.802 nan 8.360 nan 0.000 0.452 20 S N 0.450 116.166 115.700 0.027 0.000 2.383 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 20 S C 2.217 176.829 174.600 0.020 0.000 1.026 20 S CA 0.988 59.203 58.200 0.024 0.000 0.981 20 S CB -0.470 62.745 63.200 0.024 0.000 0.818 20 S HN 0.059 nan 8.310 nan 0.000 0.472 21 V N 2.572 122.499 119.914 0.021 0.000 2.255 21 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 21 V C 2.818 178.923 176.094 0.017 0.000 1.051 21 V CA 2.383 64.693 62.300 0.016 0.000 1.018 21 V CB -0.818 31.017 31.823 0.021 0.000 0.641 21 V HN 0.606 nan 8.190 nan 0.000 0.445 22 K N -0.038 120.375 120.400 0.022 0.000 2.057 22 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 22 K C 2.184 178.798 176.600 0.024 0.000 1.049 22 K CA 1.527 57.828 56.287 0.022 0.000 0.931 22 K CB -0.324 32.189 32.500 0.021 0.000 0.714 22 K HN 0.436 nan 8.250 nan 0.000 0.440 23 A N 0.631 123.467 122.820 0.026 0.000 1.902 23 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 23 A C 2.226 179.835 177.584 0.042 0.000 1.181 23 A CA 1.639 53.696 52.037 0.033 0.000 0.623 23 A CB -0.649 18.370 19.000 0.032 0.000 0.818 23 A HN 0.173 nan 8.150 nan 0.000 0.443 24 V N 0.024 119.956 119.914 0.030 0.000 2.287 24 V HA -0.351 3.768 4.120 -0.000 0.000 0.248 24 V C 2.663 178.776 176.094 0.032 0.000 1.053 24 V CA 2.361 64.674 62.300 0.023 0.000 1.027 24 V CB -0.999 30.814 31.823 -0.017 0.000 0.646 24 V HN 0.661 nan 8.190 nan 0.000 0.447 25 Q N -0.275 119.539 119.800 0.024 0.000 2.061 25 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 25 Q C 2.279 178.306 176.000 0.045 0.000 0.984 25 Q CA 2.050 57.870 55.803 0.028 0.000 0.846 25 Q CB -0.248 28.502 28.738 0.020 0.000 0.902 25 Q HN 0.710 nan 8.270 nan 0.000 0.421 26 E N 0.867 121.094 120.200 0.045 0.000 2.085 26 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 26 E C 1.895 178.537 176.600 0.071 0.000 0.994 26 E CA 1.072 57.500 56.400 0.047 0.000 0.801 26 E CB -0.002 29.721 29.700 0.037 0.000 0.743 26 E HN 0.237 nan 8.360 nan 0.000 0.453 27 K N 0.202 120.665 120.400 0.104 0.000 2.148 27 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 27 K C 2.105 178.858 176.600 0.254 0.000 1.050 27 K CA 1.036 57.425 56.287 0.170 0.000 0.942 27 K CB -0.065 32.593 32.500 0.263 0.000 0.724 27 K HN 0.154 nan 8.250 nan 0.000 0.446 28 M N 0.221 119.953 119.600 0.219 0.000 2.213 28 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 28 M C 2.249 178.634 176.300 0.142 0.000 1.062 28 M CA 1.400 56.827 55.300 0.211 0.000 1.105 28 M CB -0.270 32.385 32.600 0.091 0.000 1.385 28 M HN 0.171 nan 8.290 nan 0.000 0.417 29 A N -0.073 122.802 122.820 0.092 0.000 2.119 29 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 29 A C 2.147 179.757 177.584 0.043 0.000 1.152 29 A CA 1.412 53.483 52.037 0.057 0.000 0.708 29 A CB -0.813 18.211 19.000 0.039 0.000 0.805 29 A HN 0.546 nan 8.150 nan 0.000 0.460 30 G N -1.325 107.501 108.800 0.042 0.000 3.088 30 G HA2 0.218 4.178 3.960 -0.000 0.000 0.217 30 G HA3 0.218 4.178 3.960 -0.000 0.000 0.217 30 G C 0.117 174.987 174.900 -0.050 0.000 1.159 30 G CA 0.193 45.290 45.100 -0.005 0.000 0.760 30 G HN 0.364 nan 8.290 nan 0.000 0.550 31 N N 0.895 119.578 118.700 -0.027 0.000 2.629 31 N HA 0.091 4.831 4.740 -0.000 0.000 0.277 31 N C -0.628 174.927 175.510 0.075 0.000 1.188 31 N CA -0.497 52.500 53.050 -0.088 0.000 0.835 31 N CB 1.508 39.716 38.487 -0.465 0.000 1.420 31 N HN 0.050 nan 8.380 nan 0.000 0.542 32 D N 0.732 121.166 120.400 0.057 0.000 2.319 32 D HA 0.023 4.663 4.640 -0.000 0.000 0.230 32 D C -0.013 176.347 176.300 0.100 0.000 1.094 32 D CA -0.231 53.821 54.000 0.087 0.000 0.856 32 D CB -0.241 40.590 40.800 0.052 0.000 0.915 32 D HN 0.469 nan 8.370 nan 0.000 0.517 33 D N 0.884 121.350 120.400 0.110 0.000 2.531 33 D HA -0.015 4.625 4.640 -0.000 0.000 0.239 33 D C -1.428 174.973 176.300 0.167 0.000 1.144 33 D CA -1.092 52.985 54.000 0.129 0.000 0.869 33 D CB 1.313 42.194 40.800 0.135 0.000 1.160 33 D HN -0.106 nan 8.370 nan 0.000 0.484 34 P HA -0.185 nan 4.420 nan 0.000 0.216 34 P C 0.798 178.184 177.300 0.144 0.000 1.153 34 P CA 1.242 64.410 63.100 0.114 0.000 0.858 34 P CB 0.044 31.798 31.700 0.090 0.000 0.789 35 H N -1.672 117.443 119.070 0.075 0.000 2.321 35 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 35 H C 1.813 177.188 175.328 0.079 0.000 1.087 35 H CA 1.534 57.621 56.048 0.064 0.000 1.319 35 H CB -1.055 28.747 29.762 0.066 0.000 1.379 35 H HN 0.014 nan 8.280 nan 0.000 0.501 36 F N 0.895 120.851 119.950 0.010 0.000 2.095 36 F HA -0.254 4.274 4.527 0.001 0.000 0.298 36 F C 2.375 178.139 175.800 -0.059 0.000 1.104 36 F CA 1.681 59.652 58.000 -0.047 0.000 1.232 36 F CB -0.125 38.878 39.000 0.005 0.000 0.987 36 F HN 0.205 nan 8.300 nan 0.000 0.475 37 Q N -0.211 119.597 119.800 0.013 0.000 2.135 37 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 37 Q C 2.207 178.105 176.000 -0.169 0.000 0.981 37 Q CA 2.175 57.928 55.803 -0.084 0.000 0.856 37 Q CB -0.899 27.861 28.738 0.036 0.000 0.902 37 Q HN 0.428 nan 8.270 nan 0.000 0.425 38 T N 0.931 115.402 114.554 -0.139 0.000 2.737 38 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 38 T C 1.895 176.464 174.700 -0.217 0.000 1.038 38 T CA 1.093 63.107 62.100 -0.144 0.000 1.144 38 T CB -0.101 68.712 68.868 -0.092 0.000 0.866 38 T HN 0.289 nan 8.240 nan 0.000 0.434 39 R N 1.091 121.393 120.500 -0.330 0.000 2.091 39 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 39 R C 2.829 178.927 176.300 -0.336 0.000 1.136 39 R CA 1.357 57.255 56.100 -0.337 0.000 0.959 39 R CB -0.533 29.534 30.300 -0.389 0.000 0.856 39 R HN 0.360 nan 8.270 nan 0.000 0.437 40 A N 0.453 122.982 122.820 -0.485 0.000 1.933 40 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 40 A C 2.164 179.617 177.584 -0.218 0.000 1.175 40 A CA 1.955 53.746 52.037 -0.409 0.000 0.628 40 A CB -0.746 17.925 19.000 -0.548 0.000 0.814 40 A HN 0.294 nan 8.150 nan 0.000 0.444 41 T N -0.386 114.059 114.554 -0.182 0.000 2.737 41 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 41 T C 1.900 176.543 174.700 -0.095 0.000 1.038 41 T CA 1.445 63.479 62.100 -0.110 0.000 1.144 41 T CB -0.465 68.351 68.868 -0.087 0.000 0.866 41 T HN 0.153 nan 8.240 nan 0.000 0.434 42 V N 1.493 121.343 119.914 -0.108 0.000 2.282 42 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 42 V C 2.386 178.433 176.094 -0.077 0.000 1.057 42 V CA 1.666 63.915 62.300 -0.086 0.000 1.032 42 V CB -0.595 31.172 31.823 -0.093 0.000 0.645 42 V HN 0.473 nan 8.190 nan 0.000 0.447 43 I N -0.438 120.074 120.570 -0.096 0.000 2.286 43 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 43 I C 2.567 178.651 176.117 -0.055 0.000 1.104 43 I CA 1.699 62.954 61.300 -0.074 0.000 1.397 43 I CB -0.389 37.557 38.000 -0.090 0.000 1.072 43 I HN 0.277 nan 8.210 nan 0.000 0.417 44 K N 1.145 121.507 120.400 -0.063 0.000 2.074 44 K HA -0.292 4.028 4.320 -0.000 0.000 0.209 44 K C 2.040 178.623 176.600 -0.029 0.000 1.048 44 K CA 1.958 58.220 56.287 -0.041 0.000 0.926 44 K CB -0.029 32.444 32.500 -0.045 0.000 0.713 44 K HN 0.082 nan 8.250 nan 0.000 0.444 45 E N 0.614 120.792 120.200 -0.037 0.000 2.077 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 45 E C 1.995 178.580 176.600 -0.025 0.000 0.989 45 E CA 1.647 58.030 56.400 -0.028 0.000 0.800 45 E CB 0.069 29.750 29.700 -0.033 0.000 0.746 45 E HN 0.400 nan 8.360 nan 0.000 0.452 46 Q N -0.617 119.166 119.800 -0.029 0.000 2.046 46 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 46 Q C 2.136 178.126 176.000 -0.017 0.000 0.975 46 Q CA 1.208 56.995 55.803 -0.027 0.000 0.836 46 Q CB -0.017 28.703 28.738 -0.030 0.000 0.896 46 Q HN 0.076 nan 8.270 nan 0.000 0.428 47 R N 0.395 120.890 120.500 -0.008 0.000 2.092 47 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 47 R C 2.060 178.372 176.300 0.020 0.000 1.119 47 R CA 1.235 57.342 56.100 0.011 0.000 0.970 47 R CB -1.141 29.168 30.300 0.015 0.000 0.864 47 R HN 0.274 nan 8.270 nan 0.000 0.440 48 A N 1.267 124.093 122.820 0.010 0.000 1.902 48 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 48 A C 2.185 179.776 177.584 0.012 0.000 1.181 48 A CA 1.723 53.770 52.037 0.016 0.000 0.623 48 A CB -0.372 18.633 19.000 0.007 0.000 0.818 48 A HN 0.300 nan 8.150 nan 0.000 0.443 49 E N 0.225 120.423 120.200 -0.003 0.000 2.077 49 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 49 E C 1.807 178.397 176.600 -0.018 0.000 0.989 49 E CA 1.303 57.697 56.400 -0.010 0.000 0.800 49 E CB -0.420 29.266 29.700 -0.023 0.000 0.746 49 E HN 0.600 nan 8.360 nan 0.000 0.452 50 L N -0.209 120.995 121.223 -0.032 0.000 2.046 50 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 50 L C 2.515 179.344 176.870 -0.068 0.000 1.077 50 L CA 1.141 55.927 54.840 -0.090 0.000 0.747 50 L CB -0.594 41.445 42.059 -0.033 0.000 0.896 50 L HN 0.240 nan 8.230 nan 0.000 0.432 51 A N 0.069 122.929 122.820 0.065 0.000 1.908 51 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 51 A C 2.316 179.954 177.584 0.090 0.000 1.181 51 A CA 1.758 53.877 52.037 0.137 0.000 0.627 51 A CB -0.359 18.704 19.000 0.105 0.000 0.818 51 A HN 0.326 nan 8.150 nan 0.000 0.445 52 K N -1.498 118.929 120.400 0.045 0.000 2.057 52 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 52 K C 2.078 178.702 176.600 0.042 0.000 1.049 52 K CA 1.691 57.999 56.287 0.034 0.000 0.931 52 K CB -0.373 32.138 32.500 0.018 0.000 0.714 52 K HN 0.756 nan 8.250 nan 0.000 0.440 53 H N 0.702 119.723 119.070 -0.082 0.000 2.319 53 H HA -0.155 4.401 4.556 -0.001 0.000 0.299 53 H C 2.027 177.333 175.328 -0.037 0.000 1.092 53 H CA 1.951 57.937 56.048 -0.103 0.000 1.302 53 H CB 0.009 29.636 29.762 -0.225 0.000 1.373 53 H HN 0.268 nan 8.280 nan 0.000 0.497 54 H N -0.805 118.287 119.070 0.038 0.000 2.353 54 H HA -0.096 4.460 4.556 0.001 0.000 0.300 54 H C 2.631 177.955 175.328 -0.007 0.000 1.090 54 H CA 1.505 57.550 56.048 -0.005 0.000 1.327 54 H CB -0.504 29.294 29.762 0.060 0.000 1.383 54 H HN 0.293 nan 8.280 nan 0.000 0.508 55 V N 0.228 120.223 119.914 0.136 0.000 2.358 55 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 55 V C 2.720 178.906 176.094 0.154 0.000 1.047 55 V CA 1.789 64.161 62.300 0.121 0.000 1.035 55 V CB -0.571 31.297 31.823 0.075 0.000 0.658 55 V HN 0.374 nan 8.190 nan 0.000 0.452 56 S N -0.400 115.360 115.700 0.099 0.000 2.368 56 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 56 S C 2.006 176.742 174.600 0.227 0.000 1.030 56 S CA 1.841 60.150 58.200 0.182 0.000 0.999 56 S CB -0.183 63.078 63.200 0.101 0.000 0.844 56 S HN 0.327 nan 8.310 nan 0.000 0.459 57 V N 2.153 122.097 119.914 0.050 0.000 2.343 57 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 57 V C 2.376 178.603 176.094 0.223 0.000 1.051 57 V CA 1.837 64.191 62.300 0.090 0.000 1.036 57 V CB -0.697 31.104 31.823 -0.037 0.000 0.654 57 V HN 0.476 nan 8.190 nan 0.000 0.451 58 L N -1.513 119.843 121.223 0.223 0.000 2.013 58 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 58 L C 2.324 179.440 176.870 0.409 0.000 1.073 58 L CA 2.423 57.378 54.840 0.192 0.000 0.753 58 L CB -0.599 41.553 42.059 0.156 0.000 0.890 58 L HN 0.557 nan 8.230 nan 0.000 0.432 59 W N 0.950 122.458 121.300 0.348 0.000 2.379 59 W HA -0.217 4.442 4.660 -0.001 0.000 0.307 59 W C 2.931 179.708 176.519 0.429 0.000 1.200 59 W CA 1.826 59.460 57.345 0.481 0.000 1.297 59 W CB -0.370 29.273 29.460 0.305 0.000 1.140 59 W HN 0.242 nan 8.180 nan 0.000 0.507 60 S N -1.184 114.637 115.700 0.202 0.000 2.425 60 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 60 S C 1.224 175.832 174.600 0.014 0.000 1.024 60 S CA 1.376 59.531 58.200 -0.075 0.000 0.951 60 S CB -0.291 62.906 63.200 -0.005 0.000 0.796 60 S HN 0.166 nan 8.310 nan 0.000 0.498 61 D N -0.516 119.943 120.400 0.097 0.000 2.463 61 D HA 0.196 4.836 4.640 -0.000 0.000 0.237 61 D C 1.441 177.723 176.300 -0.030 0.000 1.013 61 D CA 0.430 54.492 54.000 0.104 0.000 0.910 61 D CB -0.358 40.596 40.800 0.255 0.000 1.080 61 D HN 0.443 nan 8.370 nan 0.000 0.498 62 Y N 0.594 120.672 120.300 -0.371 0.000 2.201 62 Y HA 0.167 4.717 4.550 -0.000 0.000 0.292 62 Y C 0.233 175.888 175.900 -0.408 0.000 1.119 62 Y CA 0.530 58.158 58.100 -0.787 0.000 1.127 62 Y CB -0.169 37.503 38.460 -1.314 0.000 1.019 62 Y HN -0.258 nan 8.280 nan 0.000 0.514 63 F N 2.913 122.749 119.950 -0.190 0.000 2.471 63 F HA 0.238 4.764 4.527 -0.001 0.000 0.353 63 F C 0.298 175.925 175.800 -0.289 0.000 1.113 63 F CA -0.067 57.784 58.000 -0.248 0.000 1.262 63 F CB 0.514 39.412 39.000 -0.169 0.000 1.146 63 F HN -0.098 nan 8.300 nan 0.000 0.578 64 K N 3.144 123.444 120.400 -0.166 0.000 2.433 64 K HA 0.328 4.648 4.320 -0.000 0.000 0.252 64 K C -2.153 174.229 176.600 -0.363 0.000 1.015 64 K CA -1.801 54.323 56.287 -0.272 0.000 0.860 64 K CB 1.116 33.402 32.500 -0.356 0.000 1.359 64 K HN 0.090 nan 8.250 nan 0.000 0.452 65 P HA -0.161 nan 4.420 nan 0.000 0.217 65 P C -1.590 175.668 177.300 -0.070 0.000 1.158 65 P CA 1.954 65.088 63.100 0.057 0.000 0.887 65 P CB -0.588 31.126 31.700 0.024 0.000 0.792 66 P HA -0.159 nan 4.420 nan 0.000 0.218 66 P C 1.071 178.287 177.300 -0.139 0.000 1.149 66 P CA 1.520 64.504 63.100 -0.193 0.000 0.817 66 P CB -0.505 31.029 31.700 -0.277 0.000 0.785 67 H N -2.119 116.852 119.070 -0.165 0.000 2.357 67 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 67 H C 1.692 176.938 175.328 -0.137 0.000 1.082 67 H CA 0.830 56.808 56.048 -0.118 0.000 1.342 67 H CB -0.725 28.908 29.762 -0.214 0.000 1.389 67 H HN 0.144 nan 8.280 nan 0.000 0.511 68 F N 0.889 120.887 119.950 0.080 0.000 2.234 68 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 68 F C 2.560 178.333 175.800 -0.046 0.000 1.087 68 F CA 0.725 58.676 58.000 -0.082 0.000 1.340 68 F CB 0.086 38.973 39.000 -0.189 0.000 1.031 68 F HN 0.229 nan 8.300 nan 0.000 0.500 69 E N 0.860 121.124 120.200 0.107 0.000 2.072 69 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 69 E C 2.185 178.765 176.600 -0.034 0.000 0.982 69 E CA 0.797 57.219 56.400 0.037 0.000 0.803 69 E CB 0.002 29.709 29.700 0.012 0.000 0.755 69 E HN 0.306 nan 8.360 nan 0.000 0.453 70 K N -0.418 119.925 120.400 -0.095 0.000 2.097 70 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 70 K C -0.054 176.246 176.600 -0.500 0.000 1.050 70 K CA 0.973 57.066 56.287 -0.323 0.000 0.938 70 K CB 0.127 32.345 32.500 -0.471 0.000 0.718 70 K HN 0.065 nan 8.250 nan 0.000 0.442 71 Y N 0.639 120.935 120.300 -0.007 0.000 2.915 71 Y HA 0.260 4.810 4.550 -0.000 0.000 0.350 71 Y C -1.964 173.933 175.900 -0.004 0.000 1.061 71 Y CA -2.359 55.731 58.100 -0.017 0.000 1.179 71 Y CB 1.382 39.803 38.460 -0.064 0.000 1.180 71 Y HN 0.128 nan 8.280 nan 0.000 0.605 72 P HA -0.199 nan 4.420 nan 0.000 0.225 72 P C 0.979 178.327 177.300 0.081 0.000 1.148 72 P CA 1.364 64.509 63.100 0.075 0.000 0.779 72 P CB 0.450 32.179 31.700 0.049 0.000 0.780 73 E N -0.119 120.138 120.200 0.096 0.000 2.478 73 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 73 E C 1.771 178.414 176.600 0.071 0.000 1.045 73 E CA 0.109 56.558 56.400 0.082 0.000 0.868 73 E CB -0.836 28.915 29.700 0.086 0.000 0.885 73 E HN 0.145 nan 8.360 nan 0.000 0.505 74 L N 1.719 122.986 121.223 0.073 0.000 2.056 74 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 74 L C 2.214 179.139 176.870 0.091 0.000 1.078 74 L CA 1.773 56.633 54.840 0.033 0.000 0.749 74 L CB -0.773 41.281 42.059 -0.008 0.000 0.901 74 L HN 0.082 nan 8.230 nan 0.000 0.433 75 H N -0.796 118.368 119.070 0.158 0.000 2.290 75 H HA -0.200 4.357 4.556 0.000 0.000 0.298 75 H C 2.209 177.443 175.328 -0.157 0.000 1.087 75 H CA 1.942 58.017 56.048 0.044 0.000 1.291 75 H CB -0.321 29.473 29.762 0.053 0.000 1.369 75 H HN 0.396 nan 8.280 nan 0.000 0.492 76 Q N 0.571 120.399 119.800 0.047 0.000 2.167 76 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 76 Q C 2.356 178.287 176.000 -0.115 0.000 0.970 76 Q CA 0.758 56.530 55.803 -0.052 0.000 0.855 76 Q CB -0.441 28.292 28.738 -0.009 0.000 0.911 76 Q HN 0.334 nan 8.270 nan 0.000 0.438 77 L N -0.755 120.424 121.223 -0.074 0.000 2.017 77 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 77 L C 1.989 178.737 176.870 -0.202 0.000 1.073 77 L CA 1.632 56.414 54.840 -0.097 0.000 0.745 77 L CB -0.762 41.290 42.059 -0.011 0.000 0.894 77 L HN 0.134 nan 8.230 nan 0.000 0.432 78 V N 0.357 120.137 119.914 -0.224 0.000 2.343 78 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 78 V C 2.551 178.407 176.094 -0.396 0.000 1.051 78 V CA 1.989 64.101 62.300 -0.314 0.000 1.036 78 V CB -1.012 30.517 31.823 -0.491 0.000 0.654 78 V HN 0.630 nan 8.190 nan 0.000 0.451 79 N N 0.288 118.727 118.700 -0.434 0.000 2.084 79 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 79 N C 1.514 176.830 175.510 -0.322 0.000 1.030 79 N CA 1.874 54.700 53.050 -0.373 0.000 0.849 79 N CB -0.094 38.206 38.487 -0.313 0.000 1.012 79 N HN 0.452 nan 8.380 nan 0.000 0.423 80 D N -0.272 119.906 120.400 -0.371 0.000 2.144 80 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 80 D C 1.715 177.575 176.300 -0.733 0.000 0.984 80 D CA 1.034 54.719 54.000 -0.525 0.000 0.834 80 D CB -0.590 39.824 40.800 -0.644 0.000 0.955 80 D HN 0.299 nan 8.370 nan 0.000 0.465 81 T N 1.014 115.182 114.554 -0.643 0.000 2.708 81 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 81 T C 2.217 176.796 174.700 -0.202 0.000 1.037 81 T CA 0.582 62.445 62.100 -0.395 0.000 1.146 81 T CB -0.252 68.511 68.868 -0.175 0.000 0.865 81 T HN 0.132 nan 8.240 nan 0.000 0.435 82 L N 0.373 121.477 121.223 -0.198 0.000 2.046 82 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 82 L C 2.657 179.462 176.870 -0.109 0.000 1.077 82 L CA 1.361 56.124 54.840 -0.127 0.000 0.747 82 L CB -0.457 41.516 42.059 -0.144 0.000 0.896 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 K N 0.069 120.382 120.400 -0.146 0.000 2.097 83 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 83 K C 2.211 178.775 176.600 -0.059 0.000 1.049 83 K CA 1.283 57.508 56.287 -0.102 0.000 0.933 83 K CB -0.219 32.209 32.500 -0.120 0.000 0.717 83 K HN 0.285 nan 8.250 nan 0.000 0.442 84 A N 0.976 123.759 122.820 -0.063 0.000 1.969 84 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 84 A C 2.055 179.662 177.584 0.040 0.000 1.169 84 A CA 1.180 53.243 52.037 0.044 0.000 0.635 84 A CB -0.261 18.855 19.000 0.192 0.000 0.810 84 A HN 0.118 nan 8.150 nan 0.000 0.445 85 M N -0.188 119.420 119.600 0.012 0.000 2.175 85 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 85 M C 2.303 178.606 176.300 0.005 0.000 1.063 85 M CA 1.490 56.800 55.300 0.016 0.000 1.119 85 M CB -1.493 31.113 32.600 0.011 0.000 1.377 85 M HN 0.401 nan 8.290 nan 0.000 0.415 86 S N 1.019 116.714 115.700 -0.009 0.000 2.370 86 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 86 S C 2.068 176.666 174.600 -0.003 0.000 1.033 86 S CA 1.385 59.578 58.200 -0.011 0.000 1.011 86 S CB -0.340 62.847 63.200 -0.021 0.000 0.852 86 S HN 0.570 nan 8.310 nan 0.000 0.457 87 A N 1.355 124.178 122.820 0.004 0.000 1.930 87 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 87 A C 2.320 179.913 177.584 0.014 0.000 1.175 87 A CA 1.615 53.659 52.037 0.011 0.000 0.627 87 A CB -0.942 18.072 19.000 0.022 0.000 0.815 87 A HN 0.510 nan 8.150 nan 0.000 0.443 88 A N -0.059 122.772 122.820 0.019 0.000 1.898 88 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 88 A C 2.069 179.657 177.584 0.007 0.000 1.181 88 A CA 1.702 53.749 52.037 0.018 0.000 0.620 88 A CB -0.427 18.588 19.000 0.025 0.000 0.819 88 A HN 0.532 nan 8.150 nan 0.000 0.442 89 K N -0.819 119.583 120.400 0.003 0.000 2.044 89 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 89 K C 1.899 178.495 176.600 -0.007 0.000 1.049 89 K CA 1.365 57.649 56.287 -0.005 0.000 0.927 89 K CB -0.487 32.009 32.500 -0.008 0.000 0.713 89 K HN 0.484 nan 8.250 nan 0.000 0.443 90 G N 0.141 108.939 108.800 -0.003 0.000 2.679 90 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.212 90 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.212 90 G C 0.308 175.207 174.900 -0.002 0.000 1.137 90 G CA 0.058 45.156 45.100 -0.004 0.000 0.787 90 G HN 0.182 nan 8.290 nan 0.000 0.534 91 S N -1.340 114.360 115.700 0.001 0.000 2.542 91 S HA 0.489 4.959 4.470 -0.000 0.000 0.293 91 S C 0.696 175.298 174.600 0.003 0.000 1.089 91 S CA -0.758 57.444 58.200 0.004 0.000 0.961 91 S CB 1.689 64.894 63.200 0.009 0.000 1.062 91 S HN 0.141 nan 8.310 nan 0.000 0.483 92 K N 1.042 121.446 120.400 0.006 0.000 2.379 92 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 92 K C -0.250 176.359 176.600 0.015 0.000 1.031 92 K CA 0.077 56.369 56.287 0.009 0.000 1.037 92 K CB 0.089 32.597 32.500 0.013 0.000 0.824 92 K HN 0.501 nan 8.250 nan 0.000 0.516 93 D N 1.770 122.178 120.400 0.014 0.000 2.339 93 D HA 0.028 4.667 4.640 -0.000 0.000 0.256 93 D C -1.794 174.515 176.300 0.015 0.000 1.214 93 D CA -2.403 51.606 54.000 0.015 0.000 0.877 93 D CB 1.332 42.140 40.800 0.013 0.000 1.111 93 D HN -0.118 nan 8.370 nan 0.000 0.478 94 P HA -0.095 nan 4.420 nan 0.000 0.225 94 P C 0.921 178.229 177.300 0.013 0.000 1.148 94 P CA 0.726 63.836 63.100 0.016 0.000 0.779 94 P CB 0.084 31.794 31.700 0.018 0.000 0.780 95 A N 0.168 122.994 122.820 0.010 0.000 2.019 95 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 95 A C 2.252 179.841 177.584 0.010 0.000 1.164 95 A CA 2.308 54.349 52.037 0.006 0.000 0.644 95 A CB -1.775 17.227 19.000 0.003 0.000 0.805 95 A HN 0.375 nan 8.150 nan 0.000 0.449 96 T N -3.016 111.548 114.554 0.016 0.000 2.812 96 T HA 0.053 4.402 4.350 -0.000 0.000 0.264 96 T C 1.953 176.672 174.700 0.031 0.000 1.042 96 T CA 1.476 63.591 62.100 0.026 0.000 1.140 96 T CB -0.928 67.955 68.868 0.025 0.000 0.870 96 T HN 0.364 nan 8.240 nan 0.000 0.445 97 G N 0.978 109.793 108.800 0.026 0.000 2.422 97 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 97 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 97 G C 1.652 176.568 174.900 0.028 0.000 1.146 97 G CA 1.033 46.151 45.100 0.029 0.000 0.769 97 G HN 0.564 nan 8.290 nan 0.000 0.547 98 Q N 0.588 120.397 119.800 0.016 0.000 2.119 98 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 98 Q C 2.348 178.343 176.000 -0.009 0.000 0.972 98 Q CA 1.736 57.541 55.803 0.004 0.000 0.847 98 Q CB -0.315 28.420 28.738 -0.004 0.000 0.903 98 Q HN 0.521 nan 8.270 nan 0.000 0.433 99 K N -0.725 119.670 120.400 -0.008 0.000 2.057 99 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 99 K C 1.887 178.509 176.600 0.038 0.000 1.049 99 K CA 1.266 57.531 56.287 -0.037 0.000 0.931 99 K CB -0.327 32.173 32.500 0.001 0.000 0.714 99 K HN 0.269 nan 8.250 nan 0.000 0.440 100 A N 1.243 124.130 122.820 0.112 0.000 1.908 100 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 100 A C 2.105 179.763 177.584 0.124 0.000 1.181 100 A CA 1.376 53.513 52.037 0.166 0.000 0.627 100 A CB -0.636 18.428 19.000 0.107 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.445 101 L N -0.494 120.768 121.223 0.064 0.000 2.083 101 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 101 L C 1.982 178.871 176.870 0.031 0.000 1.083 101 L CA 1.450 56.318 54.840 0.046 0.000 0.752 101 L CB -0.550 41.524 42.059 0.026 0.000 0.899 101 L HN 0.319 nan 8.230 nan 0.000 0.433 102 D N -1.058 119.330 120.400 -0.020 0.000 2.144 102 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 102 D C 2.088 178.352 176.300 -0.059 0.000 0.978 102 D CA 1.282 55.237 54.000 -0.075 0.000 0.833 102 D CB -0.167 40.531 40.800 -0.171 0.000 0.961 102 D HN 0.347 nan 8.370 nan 0.000 0.470 103 Y N 0.835 121.142 120.300 0.012 0.000 2.200 103 Y HA -0.087 4.464 4.550 0.001 0.000 0.290 103 Y C 2.468 178.378 175.900 0.016 0.000 1.137 103 Y CA 0.399 58.504 58.100 0.009 0.000 1.163 103 Y CB -0.151 38.309 38.460 -0.001 0.000 0.988 103 Y HN -0.096 nan 8.280 nan 0.000 0.518 104 I N -0.297 120.382 120.570 0.183 0.000 2.264 104 I HA -0.368 3.802 4.170 -0.000 0.000 0.248 104 I C 2.569 178.744 176.117 0.096 0.000 1.111 104 I CA 1.149 62.519 61.300 0.115 0.000 1.382 104 I CB -0.519 37.532 38.000 0.085 0.000 1.060 104 I HN 0.212 nan 8.210 nan 0.000 0.418 105 A N 0.179 123.048 122.820 0.082 0.000 1.933 105 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 105 A C 2.260 179.895 177.584 0.086 0.000 1.175 105 A CA 1.510 53.592 52.037 0.075 0.000 0.628 105 A CB -0.519 18.508 19.000 0.045 0.000 0.814 105 A HN 0.495 nan 8.150 nan 0.000 0.444 106 Q N -0.501 119.350 119.800 0.086 0.000 2.079 106 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 106 Q C 2.023 178.071 176.000 0.080 0.000 0.974 106 Q CA 1.511 57.365 55.803 0.085 0.000 0.840 106 Q CB -0.341 28.457 28.738 0.101 0.000 0.898 106 Q HN 0.743 nan 8.270 nan 0.000 0.430 107 I N 1.227 121.854 120.570 0.095 0.000 2.226 107 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 107 I C 2.346 178.550 176.117 0.144 0.000 1.100 107 I CA 1.160 62.521 61.300 0.103 0.000 1.374 107 I CB -0.389 37.688 38.000 0.128 0.000 1.057 107 I HN 0.300 nan 8.210 nan 0.000 0.413 108 D N 1.444 121.923 120.400 0.133 0.000 2.144 108 D HA -0.254 4.386 4.640 -0.000 0.000 0.199 108 D C 2.142 178.622 176.300 0.300 0.000 0.984 108 D CA 1.305 55.420 54.000 0.192 0.000 0.834 108 D CB 0.104 41.022 40.800 0.197 0.000 0.955 108 D HN 0.288 nan 8.370 nan 0.000 0.465 109 K N 0.438 120.962 120.400 0.207 0.000 2.026 109 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 109 K C 2.504 179.189 176.600 0.142 0.000 1.048 109 K CA 0.925 57.326 56.287 0.190 0.000 0.929 109 K CB -0.100 32.471 32.500 0.120 0.000 0.713 109 K HN 0.182 nan 8.250 nan 0.000 0.439 110 I N 0.488 121.075 120.570 0.027 0.000 2.179 110 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 110 I C 2.267 178.355 176.117 -0.048 0.000 1.088 110 I CA 1.115 62.296 61.300 -0.200 0.000 1.357 110 I CB -0.397 37.303 38.000 -0.499 0.000 1.051 110 I HN 0.169 nan 8.210 nan 0.000 0.409 111 F N 1.153 121.080 119.950 -0.038 0.000 2.043 111 F HA -0.311 4.216 4.527 -0.000 0.000 0.297 111 F C 2.137 177.722 175.800 -0.359 0.000 1.118 111 F CA 1.969 59.807 58.000 -0.269 0.000 1.202 111 F CB -0.603 38.080 39.000 -0.529 0.000 0.965 111 F HN 0.005 nan 8.300 nan 0.000 0.482 112 W N 0.746 122.083 121.300 0.062 0.000 2.402 112 W HA -0.064 4.596 4.660 0.001 0.000 0.286 112 W C 2.415 178.894 176.519 -0.067 0.000 1.221 112 W CA 1.120 58.445 57.345 -0.034 0.000 1.257 112 W CB -0.478 29.032 29.460 0.083 0.000 1.120 112 W HN 0.084 nan 8.180 nan 0.000 0.551 113 E N -0.343 119.950 120.200 0.156 0.000 2.085 113 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 113 E C 2.177 178.822 176.600 0.076 0.000 0.994 113 E CA 2.069 58.549 56.400 0.133 0.000 0.801 113 E CB -0.533 29.276 29.700 0.182 0.000 0.743 113 E HN 0.283 nan 8.360 nan 0.000 0.453 114 T N -0.694 113.840 114.554 -0.032 0.000 3.051 114 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 114 T C 1.582 176.215 174.700 -0.113 0.000 1.127 114 T CA 0.558 62.619 62.100 -0.065 0.000 1.107 114 T CB 0.089 68.797 68.868 -0.266 0.000 0.898 114 T HN -0.102 nan 8.240 nan 0.000 0.517 115 K N 0.866 121.150 120.400 -0.194 0.000 2.400 115 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 115 K C 0.829 177.444 176.600 0.025 0.000 1.033 115 K CA 0.331 56.536 56.287 -0.138 0.000 1.021 115 K CB 0.231 32.609 32.500 -0.203 0.000 0.808 115 K HN 0.432 nan 8.250 nan 0.000 0.505 116 K N -1.987 118.446 120.400 0.055 0.000 2.527 116 K HA -0.022 4.298 4.320 -0.000 0.000 0.154 116 K C -0.228 176.419 176.600 0.080 0.000 1.327 116 K CA 0.418 56.743 56.287 0.065 0.000 0.601 116 K CB -1.096 31.435 32.500 0.051 0.000 2.853 116 K HN 0.125 nan 8.250 nan 0.000 0.655 117 A N 0.000 122.884 122.820 0.107 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.106 52.037 0.115 0.000 0.836 117 A CB 0.000 19.113 19.000 0.189 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486