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 1q0k_1_F 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 0.000 175.301 175.328 -0.046 0.000 0.993 1 H CA 0.000 55.884 56.048 -0.273 0.000 1.023 1 H CB 0.000 29.658 29.762 -0.173 0.000 1.292 2 C N -0.221 118.837 119.300 -0.405 0.000 2.791 2 C HA 0.318 4.775 4.460 -0.006 0.000 0.270 2 C C 0.973 175.922 174.990 -0.069 0.000 1.257 2 C CA 0.498 59.380 59.018 -0.228 0.000 1.699 2 C CB -0.120 27.434 27.740 -0.310 0.000 1.904 2 C HN 0.558 nan 8.230 nan 0.000 0.603 3 D N -0.781 119.604 120.400 -0.026 0.000 3.090 3 D HA -0.166 4.471 4.640 -0.006 0.000 0.215 3 D C 0.610 176.918 176.300 0.013 0.000 1.140 3 D CA 0.920 54.942 54.000 0.036 0.000 0.937 3 D CB -1.403 39.432 40.800 0.058 0.000 1.108 3 D HN 0.520 nan 8.370 nan 0.000 0.420 4 L N 0.695 121.904 121.223 -0.024 0.000 2.017 4 L HA 0.156 4.492 4.340 -0.006 0.000 0.208 4 L C -1.000 175.873 176.870 0.005 0.000 1.073 4 L CA 1.539 56.368 54.840 -0.018 0.000 0.745 4 L CB -1.166 40.868 42.059 -0.042 0.000 0.894 4 L HN 0.177 nan 8.230 nan 0.000 0.432 5 P HA 0.154 nan 4.420 nan 0.000 0.281 5 P C 0.356 177.642 177.300 -0.025 0.000 1.264 5 P CA -0.069 63.042 63.100 0.019 0.000 0.824 5 P CB 1.354 33.118 31.700 0.107 0.000 1.092 6 C N -2.552 116.687 119.300 -0.102 0.000 2.735 6 C HA 0.541 4.997 4.460 -0.006 0.000 0.271 6 C C 1.628 176.575 174.990 -0.070 0.000 1.281 6 C CA 0.462 59.412 59.018 -0.112 0.000 1.719 6 C CB -1.049 26.572 27.740 -0.199 0.000 2.024 6 C HN 0.807 nan 8.230 nan 0.000 0.566 7 G N 0.740 109.512 108.800 -0.046 0.000 2.176 7 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.253 7 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.253 7 G C -0.112 174.816 174.900 0.045 0.000 0.979 7 G CA 0.322 45.478 45.100 0.093 0.000 0.641 7 G HN 0.919 nan 8.290 nan 0.000 0.530 8 V N 0.927 120.728 119.914 -0.189 0.000 2.347 8 V HA 0.743 4.859 4.120 -0.006 0.000 0.280 8 V C -0.359 175.561 176.094 -0.290 0.000 1.021 8 V CA -0.692 61.546 62.300 -0.103 0.000 0.847 8 V CB 0.773 32.594 31.823 -0.004 0.000 0.990 8 V HN 0.275 nan 8.190 nan 0.000 0.444 9 Y N 2.073 122.369 120.300 -0.007 0.000 2.562 9 Y HA 0.725 5.271 4.550 -0.006 0.000 0.345 9 Y C -0.376 175.249 175.900 -0.458 0.000 1.045 9 Y CA -1.027 56.941 58.100 -0.220 0.000 1.028 9 Y CB 2.417 40.700 38.460 -0.295 0.000 1.297 9 Y HN 0.554 nan 8.280 nan 0.000 0.463 10 D N 1.942 122.022 120.400 -0.532 0.000 2.484 10 D HA 0.229 4.866 4.640 -0.006 0.000 0.206 10 D C -2.590 173.322 176.300 -0.645 0.000 1.322 10 D CA -1.614 51.977 54.000 -0.682 0.000 0.913 10 D CB 2.456 43.078 40.800 -0.297 0.000 1.559 10 D HN 0.123 nan 8.370 nan 0.000 0.565 11 P HA -0.033 nan 4.420 nan 0.000 0.226 11 P C 1.063 178.215 177.300 -0.246 0.000 1.146 11 P CA 0.891 63.715 63.100 -0.460 0.000 0.773 11 P CB 0.306 31.750 31.700 -0.428 0.000 0.772 12 A N -0.356 122.337 122.820 -0.211 0.000 2.019 12 A HA -0.260 4.057 4.320 -0.006 0.000 0.219 12 A C 2.180 179.665 177.584 -0.165 0.000 1.164 12 A CA 1.400 53.367 52.037 -0.117 0.000 0.644 12 A CB -0.933 18.028 19.000 -0.064 0.000 0.805 12 A HN 0.238 nan 8.150 nan 0.000 0.449 13 Q N -0.707 118.914 119.800 -0.299 0.000 2.084 13 Q HA -0.117 4.220 4.340 -0.006 0.000 0.202 13 Q C 2.472 178.325 176.000 -0.244 0.000 0.978 13 Q CA 1.416 56.952 55.803 -0.445 0.000 0.844 13 Q CB -0.360 27.797 28.738 -0.969 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.426 14 A N 1.289 124.028 122.820 -0.137 0.000 1.898 14 A HA -0.196 4.121 4.320 -0.006 0.000 0.216 14 A C 2.050 179.658 177.584 0.039 0.000 1.181 14 A CA 1.386 53.460 52.037 0.062 0.000 0.620 14 A CB -0.494 18.541 19.000 0.057 0.000 0.819 14 A HN 0.228 nan 8.150 nan 0.000 0.442 15 R N -0.123 120.373 120.500 -0.007 0.000 2.073 15 R HA -0.103 4.233 4.340 -0.006 0.000 0.234 15 R C 1.948 178.256 176.300 0.013 0.000 1.134 15 R CA 1.886 57.991 56.100 0.008 0.000 0.952 15 R CB -0.438 29.862 30.300 0.000 0.000 0.850 15 R HN 0.537 nan 8.270 nan 0.000 0.433 16 I N 1.061 121.630 120.570 -0.002 0.000 2.208 16 I HA -0.261 3.905 4.170 -0.006 0.000 0.245 16 I C 2.165 178.299 176.117 0.029 0.000 1.097 16 I CA 1.201 62.506 61.300 0.007 0.000 1.363 16 I CB -0.319 37.677 38.000 -0.008 0.000 1.051 16 I HN 0.253 nan 8.210 nan 0.000 0.413 17 E N 0.936 121.169 120.200 0.054 0.000 2.106 17 E HA -0.153 4.194 4.350 -0.006 0.000 0.192 17 E C 2.339 178.970 176.600 0.052 0.000 0.984 17 E CA 1.387 57.829 56.400 0.070 0.000 0.806 17 E CB -0.285 29.488 29.700 0.122 0.000 0.750 17 E HN 0.496 nan 8.360 nan 0.000 0.458 18 A N 1.318 124.168 122.820 0.050 0.000 1.969 18 A HA -0.185 4.131 4.320 -0.006 0.000 0.218 18 A C 2.017 179.619 177.584 0.030 0.000 1.169 18 A CA 1.338 53.399 52.037 0.041 0.000 0.635 18 A CB -0.381 18.646 19.000 0.044 0.000 0.810 18 A HN 0.198 nan 8.150 nan 0.000 0.445 19 E N -0.202 120.014 120.200 0.026 0.000 2.106 19 E HA -0.106 4.240 4.350 -0.006 0.000 0.192 19 E C 2.224 178.837 176.600 0.022 0.000 0.984 19 E CA 1.220 57.633 56.400 0.020 0.000 0.806 19 E CB -0.106 29.604 29.700 0.016 0.000 0.750 19 E HN 0.576 nan 8.360 nan 0.000 0.458 20 S N 0.297 116.012 115.700 0.025 0.000 2.368 20 S HA -0.114 4.352 4.470 -0.006 0.000 0.224 20 S C 2.180 176.792 174.600 0.021 0.000 1.029 20 S CA 0.663 58.877 58.200 0.024 0.000 0.988 20 S CB -0.073 63.142 63.200 0.025 0.000 0.838 20 S HN 0.058 nan 8.310 nan 0.000 0.462 21 V N 2.119 122.046 119.914 0.020 0.000 2.255 21 V HA -0.232 3.885 4.120 -0.006 0.000 0.247 21 V C 2.441 178.544 176.094 0.016 0.000 1.051 21 V CA 1.947 64.256 62.300 0.015 0.000 1.018 21 V CB -0.521 31.313 31.823 0.018 0.000 0.641 21 V HN 0.449 nan 8.190 nan 0.000 0.445 22 K N 0.060 120.471 120.400 0.019 0.000 2.057 22 K HA -0.163 4.153 4.320 -0.006 0.000 0.207 22 K C 2.194 178.809 176.600 0.024 0.000 1.049 22 K CA 1.532 57.829 56.287 0.018 0.000 0.931 22 K CB -0.337 32.172 32.500 0.015 0.000 0.714 22 K HN 0.420 nan 8.250 nan 0.000 0.440 23 A N 1.231 124.067 122.820 0.026 0.000 1.933 23 A HA -0.132 4.185 4.320 -0.006 0.000 0.218 23 A C 2.049 179.663 177.584 0.050 0.000 1.175 23 A CA 1.376 53.435 52.037 0.035 0.000 0.628 23 A CB -0.501 18.519 19.000 0.034 0.000 0.814 23 A HN 0.356 nan 8.150 nan 0.000 0.444 24 I N -0.761 119.833 120.570 0.041 0.000 2.252 24 I HA -0.288 3.878 4.170 -0.006 0.000 0.245 24 I C 2.756 178.902 176.117 0.049 0.000 1.102 24 I CA 1.375 62.701 61.300 0.042 0.000 1.385 24 I CB -0.369 37.630 38.000 -0.001 0.000 1.064 24 I HN 0.423 nan 8.210 nan 0.000 0.414 25 Q N 0.347 120.167 119.800 0.032 0.000 2.084 25 Q HA -0.205 4.131 4.340 -0.006 0.000 0.202 25 Q C 2.143 178.173 176.000 0.051 0.000 0.978 25 Q CA 1.195 57.018 55.803 0.033 0.000 0.844 25 Q CB -0.060 28.690 28.738 0.020 0.000 0.898 25 Q HN 0.430 nan 8.270 nan 0.000 0.426 26 E N 1.109 121.339 120.200 0.050 0.000 2.058 26 E HA -0.183 4.163 4.350 -0.006 0.000 0.194 26 E C 1.817 178.461 176.600 0.074 0.000 0.997 26 E CA 1.177 57.606 56.400 0.049 0.000 0.801 26 E CB -0.081 29.642 29.700 0.038 0.000 0.746 26 E HN 0.331 nan 8.360 nan 0.000 0.450 27 K N 0.175 120.642 120.400 0.112 0.000 2.097 27 K HA -0.011 4.305 4.320 -0.006 0.000 0.206 27 K C 2.251 179.007 176.600 0.260 0.000 1.049 27 K CA 1.002 57.392 56.287 0.172 0.000 0.933 27 K CB -0.147 32.525 32.500 0.286 0.000 0.717 27 K HN 0.095 nan 8.250 nan 0.000 0.442 28 M N 0.152 119.909 119.600 0.260 0.000 2.346 28 M HA -0.151 4.325 4.480 -0.006 0.000 0.263 28 M C 2.196 178.594 176.300 0.164 0.000 1.064 28 M CA 1.273 56.732 55.300 0.264 0.000 1.083 28 M CB -0.214 32.452 32.600 0.111 0.000 1.399 28 M HN 0.193 nan 8.290 nan 0.000 0.435 29 A N -0.052 122.830 122.820 0.103 0.000 1.970 29 A HA 0.168 4.484 4.320 -0.006 0.000 0.216 29 A C 2.208 179.818 177.584 0.044 0.000 1.170 29 A CA 1.441 53.515 52.037 0.061 0.000 0.645 29 A CB -0.479 18.546 19.000 0.041 0.000 0.816 29 A HN 0.467 nan 8.150 nan 0.000 0.447 30 A N -1.150 121.691 122.820 0.036 0.000 2.238 30 A HA 0.209 4.525 4.320 -0.006 0.000 0.210 30 A C 0.651 178.204 177.584 -0.053 0.000 1.179 30 A CA 0.369 52.399 52.037 -0.011 0.000 0.827 30 A CB -0.107 18.876 19.000 -0.028 0.000 0.856 30 A HN 0.370 nan 8.150 nan 0.000 0.488 31 N N 0.489 119.168 118.700 -0.036 0.000 2.533 31 N HA 0.222 4.958 4.740 -0.006 0.000 0.289 31 N C -1.377 174.182 175.510 0.081 0.000 1.103 31 N CA -0.202 52.786 53.050 -0.103 0.000 0.877 31 N CB 1.534 39.705 38.487 -0.528 0.000 1.419 31 N HN 0.202 nan 8.380 nan 0.000 0.517 32 D N 0.539 120.975 120.400 0.059 0.000 2.342 32 D HA 0.066 4.703 4.640 -0.006 0.000 0.221 32 D C -0.012 176.345 176.300 0.094 0.000 1.101 32 D CA -0.329 53.725 54.000 0.090 0.000 0.837 32 D CB 0.011 40.840 40.800 0.049 0.000 0.938 32 D HN 0.483 nan 8.370 nan 0.000 0.508 33 D N 0.111 120.578 120.400 0.111 0.000 2.488 33 D HA -0.068 4.568 4.640 -0.006 0.000 0.238 33 D C 1.238 177.618 176.300 0.133 0.000 1.138 33 D CA -0.368 53.703 54.000 0.118 0.000 0.873 33 D CB 0.803 41.683 40.800 0.134 0.000 1.183 33 D HN 0.021 nan 8.370 nan 0.000 0.458 34 L N 4.450 125.705 121.223 0.053 0.000 1.989 34 L HA -0.184 4.152 4.340 -0.006 0.000 0.211 34 L C 1.633 178.432 176.870 -0.119 0.000 1.071 34 L CA 2.026 56.827 54.840 -0.066 0.000 0.749 34 L CB -0.906 41.045 42.059 -0.180 0.000 0.890 34 L HN 0.678 nan 8.230 nan 0.000 0.431 35 H N -2.085 117.028 119.070 0.072 0.000 2.421 35 H HA -0.153 4.399 4.556 -0.006 0.000 0.298 35 H C 1.751 177.123 175.328 0.073 0.000 1.087 35 H CA 2.072 58.155 56.048 0.059 0.000 1.330 35 H CB -0.302 29.496 29.762 0.060 0.000 1.388 35 H HN 0.460 nan 8.280 nan 0.000 0.526 36 F N 1.469 121.473 119.950 0.091 0.000 2.146 36 F HA -0.179 4.345 4.527 -0.005 0.000 0.298 36 F C 2.091 177.906 175.800 0.024 0.000 1.096 36 F CA 1.093 59.124 58.000 0.053 0.000 1.275 36 F CB -0.017 39.006 39.000 0.039 0.000 1.008 36 F HN 0.043 nan 8.300 nan 0.000 0.480 37 Q N 0.565 120.338 119.800 -0.045 0.000 2.124 37 Q HA -0.158 4.178 4.340 -0.006 0.000 0.202 37 Q C 2.500 178.397 176.000 -0.171 0.000 0.977 37 Q CA 1.948 57.672 55.803 -0.131 0.000 0.850 37 Q CB -0.509 28.222 28.738 -0.013 0.000 0.901 37 Q HN 0.524 nan 8.270 nan 0.000 0.429 38 I N 0.320 120.817 120.570 -0.121 0.000 2.142 38 I HA -0.283 3.883 4.170 -0.006 0.000 0.240 38 I C 2.533 178.580 176.117 -0.117 0.000 1.078 38 I CA 1.149 62.389 61.300 -0.100 0.000 1.343 38 I CB -0.236 37.721 38.000 -0.072 0.000 1.046 38 I HN 0.131 nan 8.210 nan 0.000 0.405 39 R N 0.758 121.179 120.500 -0.131 0.000 2.081 39 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 39 R C 2.448 178.617 176.300 -0.217 0.000 1.131 39 R CA 1.490 57.508 56.100 -0.137 0.000 0.960 39 R CB -0.546 29.693 30.300 -0.101 0.000 0.856 39 R HN 0.380 nan 8.270 nan 0.000 0.436 40 A N 0.536 123.116 122.820 -0.399 0.000 1.902 40 A HA -0.157 4.159 4.320 -0.006 0.000 0.217 40 A C 2.189 179.651 177.584 -0.203 0.000 1.181 40 A CA 1.954 53.754 52.037 -0.394 0.000 0.623 40 A CB -0.786 17.831 19.000 -0.638 0.000 0.818 40 A HN 0.274 nan 8.150 nan 0.000 0.443 41 T N -0.349 114.104 114.554 -0.168 0.000 2.737 41 T HA -0.106 4.240 4.350 -0.006 0.000 0.265 41 T C 1.902 176.557 174.700 -0.075 0.000 1.038 41 T CA 1.552 63.593 62.100 -0.099 0.000 1.144 41 T CB -0.446 68.373 68.868 -0.081 0.000 0.866 41 T HN 0.157 nan 8.240 nan 0.000 0.434 42 V N 1.443 121.311 119.914 -0.077 0.000 2.295 42 V HA -0.141 3.975 4.120 -0.006 0.000 0.246 42 V C 2.378 178.443 176.094 -0.049 0.000 1.049 42 V CA 1.562 63.829 62.300 -0.054 0.000 1.024 42 V CB -0.594 31.201 31.823 -0.047 0.000 0.648 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.168 120.365 120.570 -0.061 0.000 2.353 43 I HA -0.214 3.953 4.170 -0.006 0.000 0.248 43 I C 2.536 178.631 176.117 -0.037 0.000 1.119 43 I CA 1.602 62.875 61.300 -0.046 0.000 1.417 43 I CB -0.390 37.580 38.000 -0.051 0.000 1.078 43 I HN 0.288 nan 8.210 nan 0.000 0.421 44 K N 1.301 121.673 120.400 -0.047 0.000 2.097 44 K HA -0.258 4.059 4.320 -0.006 0.000 0.206 44 K C 2.031 178.618 176.600 -0.021 0.000 1.049 44 K CA 1.642 57.910 56.287 -0.030 0.000 0.933 44 K CB 0.020 32.498 32.500 -0.036 0.000 0.717 44 K HN 0.068 nan 8.250 nan 0.000 0.442 45 E N 0.871 121.055 120.200 -0.027 0.000 2.085 45 E HA -0.210 4.137 4.350 -0.006 0.000 0.194 45 E C 1.937 178.527 176.600 -0.017 0.000 0.994 45 E CA 1.787 58.175 56.400 -0.020 0.000 0.801 45 E CB 0.069 29.754 29.700 -0.025 0.000 0.743 45 E HN 0.441 nan 8.360 nan 0.000 0.453 46 Q N -0.714 119.074 119.800 -0.019 0.000 2.083 46 Q HA -0.061 4.276 4.340 -0.006 0.000 0.198 46 Q C 2.111 178.105 176.000 -0.010 0.000 0.969 46 Q CA 0.956 56.748 55.803 -0.018 0.000 0.838 46 Q CB -0.003 28.724 28.738 -0.019 0.000 0.900 46 Q HN 0.073 nan 8.270 nan 0.000 0.436 47 R N 0.759 121.258 120.500 -0.002 0.000 2.092 47 R HA 0.006 4.342 4.340 -0.006 0.000 0.231 47 R C 2.083 178.395 176.300 0.019 0.000 1.119 47 R CA 1.307 57.415 56.100 0.013 0.000 0.970 47 R CB -1.195 29.115 30.300 0.016 0.000 0.864 47 R HN 0.280 nan 8.270 nan 0.000 0.440 48 A N 1.283 124.110 122.820 0.011 0.000 1.902 48 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 48 A C 2.185 179.777 177.584 0.013 0.000 1.181 48 A CA 1.667 53.713 52.037 0.016 0.000 0.623 48 A CB -0.374 18.632 19.000 0.009 0.000 0.818 48 A HN 0.280 nan 8.150 nan 0.000 0.443 49 E N 0.330 120.530 120.200 0.001 0.000 2.077 49 E HA -0.141 4.206 4.350 -0.006 0.000 0.193 49 E C 1.811 178.405 176.600 -0.009 0.000 0.989 49 E CA 1.328 57.725 56.400 -0.005 0.000 0.800 49 E CB -0.433 29.256 29.700 -0.018 0.000 0.746 49 E HN 0.606 nan 8.360 nan 0.000 0.452 50 L N -0.327 120.880 121.223 -0.027 0.000 2.056 50 L HA -0.104 4.232 4.340 -0.006 0.000 0.207 50 L C 2.507 179.329 176.870 -0.080 0.000 1.078 50 L CA 1.062 55.852 54.840 -0.084 0.000 0.749 50 L CB -0.611 41.420 42.059 -0.047 0.000 0.901 50 L HN 0.208 nan 8.230 nan 0.000 0.433 51 A N 0.243 123.086 122.820 0.038 0.000 1.902 51 A HA -0.217 4.099 4.320 -0.006 0.000 0.217 51 A C 2.320 179.950 177.584 0.075 0.000 1.181 51 A CA 1.649 53.748 52.037 0.103 0.000 0.623 51 A CB -0.324 18.728 19.000 0.086 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.431 118.996 120.400 0.045 0.000 2.057 52 K HA -0.198 4.118 4.320 -0.006 0.000 0.207 52 K C 2.099 178.731 176.600 0.054 0.000 1.049 52 K CA 1.647 57.959 56.287 0.041 0.000 0.931 52 K CB -0.362 32.154 32.500 0.028 0.000 0.714 52 K HN 0.726 nan 8.250 nan 0.000 0.440 53 H N 0.756 119.788 119.070 -0.062 0.000 2.319 53 H HA -0.140 4.413 4.556 -0.006 0.000 0.299 53 H C 1.986 177.308 175.328 -0.010 0.000 1.092 53 H CA 1.861 57.867 56.048 -0.071 0.000 1.302 53 H CB -0.043 29.614 29.762 -0.175 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N -0.070 118.987 119.070 -0.021 0.000 2.387 54 H HA -0.096 4.456 4.556 -0.006 0.000 0.299 54 H C 2.582 177.880 175.328 -0.049 0.000 1.099 54 H CA 1.519 57.522 56.048 -0.074 0.000 1.315 54 H CB -0.309 29.440 29.762 -0.021 0.000 1.380 54 H HN 0.377 nan 8.280 nan 0.000 0.513 55 L N 0.250 121.542 121.223 0.115 0.000 2.072 55 L HA -0.137 4.200 4.340 -0.006 0.000 0.205 55 L C 2.141 179.109 176.870 0.163 0.000 1.079 55 L CA 0.942 55.852 54.840 0.118 0.000 0.752 55 L CB -0.241 41.869 42.059 0.086 0.000 0.906 55 L HN 0.093 nan 8.230 nan 0.000 0.436 56 D N -0.115 120.349 120.400 0.106 0.000 2.123 56 D HA -0.158 4.479 4.640 -0.006 0.000 0.196 56 D C 2.324 178.776 176.300 0.253 0.000 0.992 56 D CA 1.087 55.200 54.000 0.189 0.000 0.833 56 D CB -0.175 40.693 40.800 0.114 0.000 0.954 56 D HN 0.083 nan 8.370 nan 0.000 0.455 57 V N 0.980 120.940 119.914 0.078 0.000 2.343 57 V HA -0.200 3.916 4.120 -0.006 0.000 0.247 57 V C 2.646 178.864 176.094 0.207 0.000 1.051 57 V CA 1.038 63.405 62.300 0.111 0.000 1.036 57 V CB -0.384 31.455 31.823 0.028 0.000 0.654 57 V HN 0.209 nan 8.190 nan 0.000 0.451 58 L N -1.602 119.734 121.223 0.189 0.000 2.046 58 L HA -0.227 4.110 4.340 -0.006 0.000 0.208 58 L C 2.313 179.380 176.870 0.328 0.000 1.077 58 L CA 2.278 57.191 54.840 0.121 0.000 0.747 58 L CB -0.507 41.596 42.059 0.073 0.000 0.896 58 L HN 0.560 nan 8.230 nan 0.000 0.432 59 W N 0.899 122.385 121.300 0.311 0.000 2.355 59 W HA -0.244 4.411 4.660 -0.009 0.000 0.309 59 W C 2.952 179.703 176.519 0.386 0.000 1.206 59 W CA 1.990 59.605 57.345 0.449 0.000 1.284 59 W CB -0.291 29.355 29.460 0.310 0.000 1.145 59 W HN 0.231 nan 8.180 nan 0.000 0.502 60 S N -0.940 114.911 115.700 0.252 0.000 2.395 60 S HA -0.099 4.367 4.470 -0.006 0.000 0.225 60 S C 1.311 175.916 174.600 0.009 0.000 1.027 60 S CA 1.491 59.675 58.200 -0.026 0.000 0.965 60 S CB -0.429 62.856 63.200 0.142 0.000 0.812 60 S HN 0.192 nan 8.310 nan 0.000 0.482 61 D N -0.370 120.084 120.400 0.090 0.000 2.369 61 D HA 0.173 4.809 4.640 -0.006 0.000 0.231 61 D C 1.580 177.839 176.300 -0.068 0.000 0.967 61 D CA 0.691 54.743 54.000 0.086 0.000 0.905 61 D CB -0.482 40.470 40.800 0.252 0.000 1.044 61 D HN 0.447 nan 8.370 nan 0.000 0.487 62 Y N 0.766 120.818 120.300 -0.412 0.000 2.153 62 Y HA 0.100 4.647 4.550 -0.004 0.000 0.289 62 Y C 0.157 175.774 175.900 -0.472 0.000 1.119 62 Y CA 0.509 58.090 58.100 -0.865 0.000 1.116 62 Y CB -0.313 37.321 38.460 -1.376 0.000 1.004 62 Y HN -0.274 nan 8.280 nan 0.000 0.501 63 F N 3.129 122.873 119.950 -0.343 0.000 2.538 63 F HA 0.216 4.738 4.527 -0.008 0.000 0.371 63 F C 0.334 175.968 175.800 -0.276 0.000 1.087 63 F CA 0.057 57.827 58.000 -0.385 0.000 1.250 63 F CB 0.251 38.948 39.000 -0.504 0.000 1.110 63 F HN -0.022 nan 8.300 nan 0.000 0.570 64 K N 4.489 124.859 120.400 -0.049 0.000 2.313 64 K HA 0.366 4.682 4.320 -0.006 0.000 0.235 64 K C -1.935 174.605 176.600 -0.099 0.000 1.035 64 K CA -1.748 54.450 56.287 -0.148 0.000 0.868 64 K CB 1.133 33.443 32.500 -0.316 0.000 1.232 64 K HN 0.095 nan 8.250 nan 0.000 0.459 65 P HA -0.180 nan 4.420 nan 0.000 0.218 65 P C -1.759 175.550 177.300 0.016 0.000 1.154 65 P CA 1.761 64.930 63.100 0.116 0.000 0.872 65 P CB -0.662 31.061 31.700 0.037 0.000 0.790 66 P HA -0.144 nan 4.420 nan 0.000 0.218 66 P C 1.137 178.378 177.300 -0.098 0.000 1.149 66 P CA 1.450 64.457 63.100 -0.155 0.000 0.817 66 P CB -0.454 31.095 31.700 -0.252 0.000 0.785 67 H N -2.367 116.638 119.070 -0.107 0.000 2.357 67 H HA -0.035 4.518 4.556 -0.006 0.000 0.301 67 H C 1.508 176.741 175.328 -0.159 0.000 1.082 67 H CA 0.749 56.718 56.048 -0.131 0.000 1.342 67 H CB -0.546 29.051 29.762 -0.275 0.000 1.389 67 H HN 0.071 nan 8.280 nan 0.000 0.511 68 F N 1.046 121.043 119.950 0.078 0.000 2.293 68 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 68 F C 2.459 178.279 175.800 0.034 0.000 1.086 68 F CA 1.020 59.007 58.000 -0.021 0.000 1.375 68 F CB -0.188 38.753 39.000 -0.098 0.000 1.045 68 F HN 0.257 nan 8.300 nan 0.000 0.516 69 E N -0.024 120.275 120.200 0.163 0.000 2.046 69 E HA -0.148 4.199 4.350 -0.006 0.000 0.190 69 E C 2.203 178.809 176.600 0.010 0.000 0.982 69 E CA 1.369 57.817 56.400 0.080 0.000 0.800 69 E CB -0.031 29.691 29.700 0.036 0.000 0.756 69 E HN 0.249 nan 8.360 nan 0.000 0.449 70 S N -0.564 115.115 115.700 -0.035 0.000 2.428 70 S HA -0.086 4.380 4.470 -0.006 0.000 0.230 70 S C -0.136 174.180 174.600 -0.473 0.000 1.014 70 S CA 0.743 58.793 58.200 -0.250 0.000 0.957 70 S CB -0.035 62.988 63.200 -0.295 0.000 0.784 70 S HN 0.264 nan 8.310 nan 0.000 0.499 71 Y N 0.881 121.174 120.300 -0.011 0.000 2.787 71 Y HA 0.328 4.873 4.550 -0.007 0.000 0.352 71 Y C -2.048 173.865 175.900 0.021 0.000 1.027 71 Y CA -2.405 55.683 58.100 -0.021 0.000 1.219 71 Y CB 0.931 39.335 38.460 -0.093 0.000 1.110 71 Y HN 0.063 nan 8.280 nan 0.000 0.614 72 P HA -0.198 nan 4.420 nan 0.000 0.228 72 P C 0.802 178.196 177.300 0.156 0.000 1.151 72 P CA 1.400 64.588 63.100 0.147 0.000 0.770 72 P CB 0.496 32.251 31.700 0.092 0.000 0.786 73 E N -0.303 119.983 120.200 0.143 0.000 2.474 73 E HA -0.032 4.315 4.350 -0.006 0.000 0.194 73 E C 1.818 178.479 176.600 0.102 0.000 1.041 73 E CA -0.070 56.398 56.400 0.114 0.000 0.874 73 E CB -0.903 28.854 29.700 0.096 0.000 0.914 73 E HN 0.111 nan 8.360 nan 0.000 0.498 74 L N 2.057 123.343 121.223 0.105 0.000 2.012 74 L HA -0.198 4.138 4.340 -0.006 0.000 0.210 74 L C 2.345 179.287 176.870 0.119 0.000 1.073 74 L CA 1.901 56.750 54.840 0.014 0.000 0.748 74 L CB -0.857 41.108 42.059 -0.157 0.000 0.891 74 L HN 0.172 nan 8.230 nan 0.000 0.431 75 H N -1.048 118.184 119.070 0.269 0.000 2.290 75 H HA -0.142 4.412 4.556 -0.003 0.000 0.298 75 H C 2.105 177.437 175.328 0.008 0.000 1.087 75 H CA 2.106 58.271 56.048 0.195 0.000 1.291 75 H CB -0.623 29.198 29.762 0.097 0.000 1.369 75 H HN 0.366 nan 8.280 nan 0.000 0.492 76 T N 1.799 116.428 114.554 0.125 0.000 2.746 76 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 76 T C 2.232 176.875 174.700 -0.096 0.000 1.039 76 T CA 1.070 63.168 62.100 -0.004 0.000 1.142 76 T CB -0.482 68.391 68.868 0.007 0.000 0.866 76 T HN 0.083 nan 8.240 nan 0.000 0.444 77 L N 1.447 122.627 121.223 -0.071 0.000 2.012 77 L HA -0.064 4.273 4.340 -0.006 0.000 0.210 77 L C 2.397 179.153 176.870 -0.190 0.000 1.073 77 L CA 1.658 56.411 54.840 -0.145 0.000 0.748 77 L CB -0.761 41.267 42.059 -0.051 0.000 0.891 77 L HN 0.095 nan 8.230 nan 0.000 0.431 78 V N 0.075 119.929 119.914 -0.101 0.000 2.358 78 V HA -0.259 3.858 4.120 -0.006 0.000 0.246 78 V C 2.501 178.466 176.094 -0.214 0.000 1.047 78 V CA 1.924 64.159 62.300 -0.108 0.000 1.035 78 V CB -1.057 30.747 31.823 -0.030 0.000 0.658 78 V HN 0.611 nan 8.190 nan 0.000 0.452 79 N N 0.278 118.827 118.700 -0.252 0.000 2.120 79 N HA -0.211 4.526 4.740 -0.006 0.000 0.188 79 N C 1.888 177.255 175.510 -0.239 0.000 1.024 79 N CA 1.722 54.612 53.050 -0.267 0.000 0.852 79 N CB 0.067 38.415 38.487 -0.232 0.000 1.003 79 N HN 0.618 nan 8.380 nan 0.000 0.424 80 E N 0.259 120.273 120.200 -0.311 0.000 2.106 80 E HA -0.093 4.254 4.350 -0.006 0.000 0.192 80 E C 2.010 178.357 176.600 -0.422 0.000 0.984 80 E CA 0.889 57.034 56.400 -0.426 0.000 0.806 80 E CB -0.081 29.181 29.700 -0.730 0.000 0.750 80 E HN 0.402 nan 8.360 nan 0.000 0.458 81 A N 1.164 123.746 122.820 -0.396 0.000 1.902 81 A HA -0.176 4.140 4.320 -0.006 0.000 0.217 81 A C 2.551 180.124 177.584 -0.019 0.000 1.181 81 A CA 1.800 53.782 52.037 -0.093 0.000 0.623 81 A CB -0.910 18.082 19.000 -0.013 0.000 0.818 81 A HN 0.242 nan 8.150 nan 0.000 0.443 82 V N -2.188 117.681 119.914 -0.075 0.000 2.427 82 V HA -0.172 3.944 4.120 -0.006 0.000 0.248 82 V C 2.006 178.076 176.094 -0.039 0.000 1.051 82 V CA 2.214 64.484 62.300 -0.051 0.000 1.048 82 V CB -0.897 30.872 31.823 -0.090 0.000 0.666 82 V HN 0.476 nan 8.190 nan 0.000 0.456 83 K N 1.134 121.497 120.400 -0.062 0.000 2.097 83 K HA 0.063 4.380 4.320 -0.006 0.000 0.205 83 K C 2.417 179.023 176.600 0.010 0.000 1.050 83 K CA 1.423 57.688 56.287 -0.036 0.000 0.938 83 K CB -0.491 31.976 32.500 -0.055 0.000 0.718 83 K HN 0.585 nan 8.250 nan 0.000 0.442 84 A N 1.229 124.078 122.820 0.049 0.000 1.972 84 A HA -0.117 4.200 4.320 -0.006 0.000 0.219 84 A C 2.048 179.673 177.584 0.069 0.000 1.169 84 A CA 1.179 53.281 52.037 0.108 0.000 0.635 84 A CB -0.494 18.655 19.000 0.249 0.000 0.810 84 A HN 0.156 nan 8.150 nan 0.000 0.446 85 L N -0.709 120.546 121.223 0.053 0.000 2.109 85 L HA -0.115 4.221 4.340 -0.006 0.000 0.207 85 L C 2.782 179.664 176.870 0.020 0.000 1.086 85 L CA 1.258 56.120 54.840 0.037 0.000 0.760 85 L CB -0.314 41.766 42.059 0.034 0.000 0.910 85 L HN 0.303 nan 8.230 nan 0.000 0.437 86 S N -0.084 115.623 115.700 0.011 0.000 2.383 86 S HA -0.135 4.331 4.470 -0.006 0.000 0.227 86 S C 2.159 176.763 174.600 0.006 0.000 1.026 86 S CA 1.168 59.369 58.200 0.003 0.000 0.981 86 S CB -0.197 62.999 63.200 -0.007 0.000 0.818 86 S HN 0.494 nan 8.310 nan 0.000 0.472 87 A N 1.312 124.141 122.820 0.014 0.000 1.969 87 A HA 0.232 4.549 4.320 -0.006 0.000 0.218 87 A C 2.288 179.881 177.584 0.014 0.000 1.169 87 A CA 1.438 53.484 52.037 0.015 0.000 0.635 87 A CB -0.836 18.179 19.000 0.025 0.000 0.810 87 A HN 0.493 nan 8.150 nan 0.000 0.445 88 A N -0.041 122.790 122.820 0.018 0.000 1.969 88 A HA -0.119 4.198 4.320 -0.006 0.000 0.218 88 A C 2.073 179.661 177.584 0.006 0.000 1.169 88 A CA 1.662 53.708 52.037 0.014 0.000 0.635 88 A CB -0.361 18.651 19.000 0.020 0.000 0.810 88 A HN 0.531 nan 8.150 nan 0.000 0.445 89 K N -0.307 120.095 120.400 0.004 0.000 2.057 89 K HA -0.072 4.244 4.320 -0.006 0.000 0.207 89 K C 1.870 178.466 176.600 -0.007 0.000 1.049 89 K CA 1.251 57.535 56.287 -0.004 0.000 0.931 89 K CB -0.271 32.226 32.500 -0.005 0.000 0.714 89 K HN 0.415 nan 8.250 nan 0.000 0.440 90 A N 0.770 123.587 122.820 -0.004 0.000 2.259 90 A HA 0.038 4.355 4.320 -0.006 0.000 0.208 90 A C 0.598 178.179 177.584 -0.004 0.000 1.201 90 A CA 0.179 52.213 52.037 -0.005 0.000 0.824 90 A CB 0.028 19.026 19.000 -0.004 0.000 0.838 90 A HN 0.162 nan 8.150 nan 0.000 0.485 91 S N -1.817 113.882 115.700 -0.002 0.000 2.569 91 S HA 0.452 4.919 4.470 -0.006 0.000 0.280 91 S C 0.727 175.327 174.600 -0.001 0.000 1.111 91 S CA 0.336 58.536 58.200 -0.000 0.000 0.887 91 S CB 1.486 64.688 63.200 0.004 0.000 1.095 91 S HN 0.525 nan 8.310 nan 0.000 0.476 92 T N -0.723 113.832 114.554 0.002 0.000 3.069 92 T HA 0.224 4.570 4.350 -0.006 0.000 0.252 92 T C 0.155 174.862 174.700 0.012 0.000 1.053 92 T CA -0.054 62.049 62.100 0.006 0.000 0.964 92 T CB -0.236 68.638 68.868 0.010 0.000 1.005 92 T HN 0.515 nan 8.240 nan 0.000 0.532 93 D N 2.994 123.399 120.400 0.010 0.000 2.339 93 D HA 0.216 4.853 4.640 -0.006 0.000 0.256 93 D C -1.696 174.609 176.300 0.009 0.000 1.214 93 D CA -2.462 51.544 54.000 0.010 0.000 0.877 93 D CB 1.751 42.555 40.800 0.007 0.000 1.111 93 D HN 0.012 nan 8.370 nan 0.000 0.478 94 P HA -0.116 nan 4.420 nan 0.000 0.221 94 P C 0.884 178.186 177.300 0.003 0.000 1.145 94 P CA 1.178 64.284 63.100 0.010 0.000 0.795 94 P CB 0.190 31.897 31.700 0.012 0.000 0.775 95 A N -0.236 122.584 122.820 0.000 0.000 1.933 95 A HA -0.203 4.114 4.320 -0.006 0.000 0.218 95 A C 2.252 179.831 177.584 -0.008 0.000 1.175 95 A CA 2.449 54.482 52.037 -0.007 0.000 0.628 95 A CB -1.924 17.072 19.000 -0.007 0.000 0.814 95 A HN 0.349 nan 8.150 nan 0.000 0.444 96 T N -2.838 111.717 114.554 0.001 0.000 2.821 96 T HA 0.034 4.380 4.350 -0.006 0.000 0.267 96 T C 1.881 176.587 174.700 0.011 0.000 1.046 96 T CA 1.524 63.629 62.100 0.008 0.000 1.139 96 T CB -0.819 68.057 68.868 0.013 0.000 0.871 96 T HN 0.390 nan 8.240 nan 0.000 0.454 97 G N 0.775 109.580 108.800 0.009 0.000 2.422 97 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.218 97 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.218 97 G C 1.620 176.522 174.900 0.004 0.000 1.140 97 G CA 0.831 45.939 45.100 0.012 0.000 0.775 97 G HN 0.548 nan 8.290 nan 0.000 0.545 98 Q N 0.640 120.434 119.800 -0.009 0.000 2.079 98 Q HA -0.000 4.336 4.340 -0.006 0.000 0.200 98 Q C 2.354 178.320 176.000 -0.056 0.000 0.974 98 Q CA 1.799 57.587 55.803 -0.025 0.000 0.840 98 Q CB -0.298 28.423 28.738 -0.028 0.000 0.898 98 Q HN 0.502 nan 8.270 nan 0.000 0.430 99 K N -0.799 119.561 120.400 -0.066 0.000 2.057 99 K HA -0.134 4.182 4.320 -0.006 0.000 0.207 99 K C 1.869 178.396 176.600 -0.122 0.000 1.049 99 K CA 1.250 57.450 56.287 -0.145 0.000 0.931 99 K CB -0.307 32.139 32.500 -0.089 0.000 0.714 99 K HN 0.276 nan 8.250 nan 0.000 0.440 100 A N 1.077 123.907 122.820 0.017 0.000 1.902 100 A HA -0.123 4.193 4.320 -0.006 0.000 0.217 100 A C 2.085 179.715 177.584 0.075 0.000 1.181 100 A CA 1.254 53.355 52.037 0.107 0.000 0.623 100 A CB -0.585 18.466 19.000 0.085 0.000 0.818 100 A HN 0.315 nan 8.150 nan 0.000 0.443 101 L N -0.407 120.829 121.223 0.022 0.000 2.083 101 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 101 L C 1.984 178.856 176.870 0.003 0.000 1.083 101 L CA 1.368 56.219 54.840 0.018 0.000 0.752 101 L CB -0.512 41.550 42.059 0.005 0.000 0.899 101 L HN 0.317 nan 8.230 nan 0.000 0.433 102 D N -1.032 119.330 120.400 -0.065 0.000 2.117 102 D HA -0.189 4.448 4.640 -0.006 0.000 0.198 102 D C 2.084 178.354 176.300 -0.051 0.000 0.982 102 D CA 1.335 55.272 54.000 -0.104 0.000 0.828 102 D CB -0.166 40.505 40.800 -0.216 0.000 0.967 102 D HN 0.260 nan 8.370 nan 0.000 0.464 103 Y N 0.980 121.291 120.300 0.018 0.000 2.242 103 Y HA -0.020 4.527 4.550 -0.004 0.000 0.291 103 Y C 2.432 178.346 175.900 0.024 0.000 1.137 103 Y CA 0.128 58.239 58.100 0.019 0.000 1.181 103 Y CB -0.612 37.856 38.460 0.013 0.000 0.989 103 Y HN -0.025 nan 8.280 nan 0.000 0.527 104 I N -0.611 120.068 120.570 0.181 0.000 2.286 104 I HA -0.331 3.836 4.170 -0.006 0.000 0.248 104 I C 2.520 178.693 176.117 0.094 0.000 1.115 104 I CA 1.213 62.581 61.300 0.114 0.000 1.392 104 I CB -0.564 37.484 38.000 0.079 0.000 1.065 104 I HN 0.159 nan 8.210 nan 0.000 0.418 105 A N 0.091 122.961 122.820 0.083 0.000 1.933 105 A HA -0.244 4.072 4.320 -0.006 0.000 0.218 105 A C 2.253 179.895 177.584 0.098 0.000 1.175 105 A CA 1.476 53.561 52.037 0.080 0.000 0.628 105 A CB -0.508 18.523 19.000 0.052 0.000 0.814 105 A HN 0.472 nan 8.150 nan 0.000 0.444 106 Q N -0.595 119.267 119.800 0.104 0.000 2.079 106 Q HA -0.067 4.270 4.340 -0.006 0.000 0.200 106 Q C 2.035 178.088 176.000 0.088 0.000 0.974 106 Q CA 1.402 57.267 55.803 0.103 0.000 0.840 106 Q CB -0.282 28.536 28.738 0.133 0.000 0.898 106 Q HN 0.738 nan 8.270 nan 0.000 0.430 107 I N 0.813 121.441 120.570 0.096 0.000 2.179 107 I HA -0.284 3.882 4.170 -0.006 0.000 0.242 107 I C 2.015 178.211 176.117 0.131 0.000 1.088 107 I CA 1.468 62.822 61.300 0.091 0.000 1.357 107 I CB -0.271 37.796 38.000 0.113 0.000 1.051 107 I HN 0.237 nan 8.210 nan 0.000 0.409 108 D N 0.903 121.376 120.400 0.122 0.000 2.123 108 D HA -0.270 4.366 4.640 -0.006 0.000 0.196 108 D C 2.110 178.594 176.300 0.306 0.000 0.992 108 D CA 1.427 55.529 54.000 0.170 0.000 0.833 108 D CB 0.094 41.003 40.800 0.183 0.000 0.954 108 D HN -0.005 nan 8.370 nan 0.000 0.455 109 K N 0.217 120.752 120.400 0.226 0.000 2.057 109 K HA -0.045 4.271 4.320 -0.006 0.000 0.207 109 K C 1.997 178.687 176.600 0.150 0.000 1.049 109 K CA 1.139 57.557 56.287 0.217 0.000 0.931 109 K CB -0.390 32.192 32.500 0.136 0.000 0.714 109 K HN 0.271 nan 8.250 nan 0.000 0.440 110 I N 0.032 120.617 120.570 0.026 0.000 2.286 110 I HA -0.215 3.951 4.170 -0.006 0.000 0.248 110 I C 2.027 178.082 176.117 -0.103 0.000 1.115 110 I CA 0.980 62.149 61.300 -0.218 0.000 1.392 110 I CB -0.286 37.412 38.000 -0.503 0.000 1.065 110 I HN 0.144 nan 8.210 nan 0.000 0.418 111 F N 0.953 120.848 119.950 -0.092 0.000 2.069 111 F HA -0.250 4.272 4.527 -0.007 0.000 0.298 111 F C 2.041 177.635 175.800 -0.343 0.000 1.113 111 F CA 1.669 59.518 58.000 -0.252 0.000 1.214 111 F CB -0.542 38.151 39.000 -0.513 0.000 0.978 111 F HN -0.011 nan 8.300 nan 0.000 0.474 112 W N 0.944 122.248 121.300 0.006 0.000 2.425 112 W HA -0.070 4.588 4.660 -0.004 0.000 0.277 112 W C 2.337 178.792 176.519 -0.106 0.000 1.231 112 W CA 1.096 58.389 57.345 -0.087 0.000 1.248 112 W CB -0.373 29.122 29.460 0.058 0.000 1.117 112 W HN 0.092 nan 8.180 nan 0.000 0.568 113 E N -0.485 119.784 120.200 0.115 0.000 2.072 113 E HA -0.186 4.161 4.350 -0.006 0.000 0.191 113 E C 2.246 178.879 176.600 0.054 0.000 0.985 113 E CA 1.895 58.364 56.400 0.115 0.000 0.801 113 E CB -0.393 29.413 29.700 0.176 0.000 0.750 113 E HN 0.255 nan 8.360 nan 0.000 0.452 114 T N -0.644 113.869 114.554 -0.069 0.000 3.035 114 T HA -0.022 4.325 4.350 -0.006 0.000 0.268 114 T C 1.636 176.259 174.700 -0.127 0.000 1.109 114 T CA 0.509 62.552 62.100 -0.096 0.000 1.119 114 T CB 0.118 68.784 68.868 -0.335 0.000 0.900 114 T HN -0.111 nan 8.240 nan 0.000 0.503 115 K N 1.680 121.941 120.400 -0.232 0.000 2.044 115 K HA 0.170 4.487 4.320 -0.006 0.000 0.204 115 K C 2.368 178.969 176.600 0.001 0.000 1.045 115 K CA 0.934 57.114 56.287 -0.177 0.000 0.951 115 K CB -0.287 32.038 32.500 -0.292 0.000 0.738 115 K HN 0.419 nan 8.250 nan 0.000 0.443 116 K N 1.170 121.607 120.400 0.061 0.000 2.063 116 K HA -0.067 4.250 4.320 -0.006 0.000 0.208 116 K C 1.407 178.040 176.600 0.055 0.000 1.048 116 K CA 1.074 57.407 56.287 0.077 0.000 0.928 116 K CB -0.248 32.307 32.500 0.092 0.000 0.713 116 K HN 0.106 nan 8.250 nan 0.000 0.442 117 A N 0.000 122.852 122.820 0.053 0.000 2.254 117 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 117 A CA 0.000 52.068 52.037 0.052 0.000 0.836 117 A CB 0.000 19.042 19.000 0.070 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486