REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0d_1_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 0.000 175.294 175.328 -0.056 0.000 0.993 1 H CA 0.000 55.845 56.048 -0.339 0.000 1.023 1 H CB 0.000 29.644 29.762 -0.197 0.000 1.292 2 C N -0.668 118.750 119.300 0.196 0.000 2.791 2 C HA 0.430 4.890 4.460 0.000 0.000 0.270 2 C C 0.874 175.904 174.990 0.067 0.000 1.257 2 C CA 0.423 59.469 59.018 0.047 0.000 1.699 2 C CB -0.128 27.654 27.740 0.069 0.000 1.904 2 C HN 0.520 nan 8.230 nan 0.000 0.603 3 D N -0.780 119.678 120.400 0.096 0.000 3.090 3 D HA -0.163 4.477 4.640 0.000 0.000 0.215 3 D C 0.647 176.989 176.300 0.071 0.000 1.140 3 D CA 0.936 54.995 54.000 0.099 0.000 0.937 3 D CB -1.356 39.498 40.800 0.090 0.000 1.108 3 D HN 0.523 nan 8.370 nan 0.000 0.420 4 L N 0.736 121.994 121.223 0.057 0.000 2.017 4 L HA 0.130 4.470 4.340 0.000 0.000 0.208 4 L C -0.994 175.902 176.870 0.043 0.000 1.073 4 L CA 1.624 56.489 54.840 0.042 0.000 0.745 4 L CB -1.241 40.837 42.059 0.032 0.000 0.894 4 L HN 0.167 nan 8.230 nan 0.000 0.432 5 P HA 0.153 nan 4.420 nan 0.000 0.279 5 P C 0.321 177.635 177.300 0.023 0.000 1.252 5 P CA -0.043 63.092 63.100 0.058 0.000 0.811 5 P CB 1.358 33.119 31.700 0.102 0.000 1.035 6 C N -2.546 116.740 119.300 -0.023 0.000 2.865 6 C HA 0.551 5.011 4.460 0.000 0.000 0.280 6 C C 1.589 176.535 174.990 -0.074 0.000 1.255 6 C CA 0.435 59.422 59.018 -0.052 0.000 1.705 6 C CB -1.002 26.692 27.740 -0.076 0.000 2.080 6 C HN 0.801 nan 8.230 nan 0.000 0.591 7 G N 0.867 109.620 108.800 -0.078 0.000 2.159 7 G HA2 -0.182 3.778 3.960 0.000 0.000 0.256 7 G HA3 -0.182 3.778 3.960 0.000 0.000 0.256 7 G C -0.141 174.722 174.900 -0.062 0.000 0.977 7 G CA 0.340 45.450 45.100 0.016 0.000 0.652 7 G HN 0.920 nan 8.290 nan 0.000 0.531 8 V N 0.745 120.457 119.914 -0.337 0.000 2.357 8 V HA 0.749 4.869 4.120 0.000 0.000 0.284 8 V C -0.375 175.329 176.094 -0.649 0.000 1.018 8 V CA -0.704 61.373 62.300 -0.371 0.000 0.841 8 V CB 0.866 32.450 31.823 -0.398 0.000 0.991 8 V HN 0.276 nan 8.190 nan 0.000 0.437 9 Y N 2.057 122.241 120.300 -0.193 0.000 2.562 9 Y HA 0.715 5.265 4.550 0.000 0.000 0.345 9 Y C -0.392 175.272 175.900 -0.393 0.000 1.045 9 Y CA -1.019 56.917 58.100 -0.274 0.000 1.028 9 Y CB 2.397 40.695 38.460 -0.271 0.000 1.297 9 Y HN 0.546 nan 8.280 nan 0.000 0.463 10 D N 1.832 121.997 120.400 -0.392 0.000 2.688 10 D HA 0.237 4.877 4.640 0.000 0.000 0.210 10 D C -2.583 173.399 176.300 -0.531 0.000 1.333 10 D CA -1.630 52.058 54.000 -0.521 0.000 0.920 10 D CB 2.730 43.446 40.800 -0.140 0.000 1.554 10 D HN 0.137 nan 8.370 nan 0.000 0.579 11 P HA -0.022 nan 4.420 nan 0.000 0.226 11 P C 1.057 178.245 177.300 -0.186 0.000 1.146 11 P CA 0.845 63.692 63.100 -0.420 0.000 0.773 11 P CB 0.307 31.769 31.700 -0.397 0.000 0.772 12 A N -0.182 122.556 122.820 -0.136 0.000 1.978 12 A HA -0.277 4.043 4.320 0.000 0.000 0.220 12 A C 2.182 179.699 177.584 -0.112 0.000 1.170 12 A CA 1.504 53.500 52.037 -0.067 0.000 0.636 12 A CB -0.999 17.987 19.000 -0.024 0.000 0.810 12 A HN 0.241 nan 8.150 nan 0.000 0.448 13 Q N -0.666 119.007 119.800 -0.212 0.000 2.050 13 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 13 Q C 2.475 178.311 176.000 -0.272 0.000 0.980 13 Q CA 1.465 57.038 55.803 -0.383 0.000 0.840 13 Q CB -0.394 27.875 28.738 -0.781 0.000 0.898 13 Q HN 0.692 nan 8.270 nan 0.000 0.424 14 A N 1.345 124.083 122.820 -0.136 0.000 1.898 14 A HA -0.199 4.121 4.320 0.000 0.000 0.216 14 A C 2.075 179.691 177.584 0.053 0.000 1.181 14 A CA 1.385 53.466 52.037 0.072 0.000 0.620 14 A CB -0.518 18.529 19.000 0.078 0.000 0.819 14 A HN 0.219 nan 8.150 nan 0.000 0.442 15 R N -0.187 120.318 120.500 0.009 0.000 2.083 15 R HA -0.118 4.222 4.340 0.000 0.000 0.237 15 R C 1.982 178.297 176.300 0.026 0.000 1.137 15 R CA 1.920 58.034 56.100 0.023 0.000 0.951 15 R CB -0.446 29.863 30.300 0.014 0.000 0.851 15 R HN 0.556 nan 8.270 nan 0.000 0.434 16 I N 1.000 121.576 120.570 0.011 0.000 2.208 16 I HA -0.262 3.908 4.170 0.000 0.000 0.245 16 I C 2.217 178.359 176.117 0.040 0.000 1.097 16 I CA 1.211 62.522 61.300 0.018 0.000 1.363 16 I CB -0.296 37.706 38.000 0.004 0.000 1.051 16 I HN 0.225 nan 8.210 nan 0.000 0.413 17 E N 0.914 121.153 120.200 0.066 0.000 2.106 17 E HA -0.136 4.214 4.350 0.000 0.000 0.192 17 E C 2.350 178.991 176.600 0.068 0.000 0.984 17 E CA 1.359 57.811 56.400 0.087 0.000 0.806 17 E CB -0.281 29.509 29.700 0.151 0.000 0.750 17 E HN 0.492 nan 8.360 nan 0.000 0.458 18 A N 1.372 124.232 122.820 0.067 0.000 1.969 18 A HA -0.186 4.134 4.320 0.000 0.000 0.218 18 A C 2.001 179.611 177.584 0.043 0.000 1.169 18 A CA 1.334 53.405 52.037 0.056 0.000 0.635 18 A CB -0.374 18.661 19.000 0.059 0.000 0.810 18 A HN 0.201 nan 8.150 nan 0.000 0.445 19 E N -0.224 119.999 120.200 0.038 0.000 2.106 19 E HA -0.101 4.249 4.350 0.000 0.000 0.192 19 E C 2.213 178.832 176.600 0.032 0.000 0.984 19 E CA 1.183 57.602 56.400 0.031 0.000 0.806 19 E CB -0.128 29.587 29.700 0.026 0.000 0.750 19 E HN 0.561 nan 8.360 nan 0.000 0.458 20 S N 0.404 116.126 115.700 0.036 0.000 2.383 20 S HA -0.118 4.352 4.470 0.000 0.000 0.227 20 S C 2.189 176.808 174.600 0.032 0.000 1.026 20 S CA 0.671 58.892 58.200 0.035 0.000 0.981 20 S CB -0.084 63.138 63.200 0.037 0.000 0.818 20 S HN 0.058 nan 8.310 nan 0.000 0.472 21 V N 1.877 121.810 119.914 0.032 0.000 2.255 21 V HA -0.222 3.898 4.120 0.000 0.000 0.247 21 V C 2.422 178.532 176.094 0.026 0.000 1.051 21 V CA 1.895 64.211 62.300 0.026 0.000 1.018 21 V CB -0.480 31.360 31.823 0.029 0.000 0.641 21 V HN 0.426 nan 8.190 nan 0.000 0.445 22 K N -0.215 120.202 120.400 0.028 0.000 2.097 22 K HA -0.132 4.188 4.320 0.000 0.000 0.205 22 K C 2.204 178.823 176.600 0.032 0.000 1.050 22 K CA 1.344 57.648 56.287 0.027 0.000 0.938 22 K CB -0.306 32.208 32.500 0.024 0.000 0.718 22 K HN 0.436 nan 8.250 nan 0.000 0.442 23 A N 1.246 124.087 122.820 0.034 0.000 1.940 23 A HA -0.151 4.169 4.320 0.000 0.000 0.219 23 A C 2.020 179.638 177.584 0.057 0.000 1.176 23 A CA 1.391 53.453 52.037 0.042 0.000 0.631 23 A CB -0.517 18.507 19.000 0.040 0.000 0.814 23 A HN 0.325 nan 8.150 nan 0.000 0.446 24 I N -0.724 119.877 120.570 0.051 0.000 2.252 24 I HA -0.290 3.880 4.170 0.000 0.000 0.245 24 I C 2.746 178.899 176.117 0.061 0.000 1.102 24 I CA 1.378 62.712 61.300 0.057 0.000 1.385 24 I CB -0.432 37.578 38.000 0.016 0.000 1.064 24 I HN 0.434 nan 8.210 nan 0.000 0.414 25 Q N 0.600 120.424 119.800 0.041 0.000 2.124 25 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 25 Q C 2.038 178.074 176.000 0.059 0.000 0.977 25 Q CA 1.507 57.334 55.803 0.040 0.000 0.850 25 Q CB -0.134 28.620 28.738 0.027 0.000 0.901 25 Q HN 0.560 nan 8.270 nan 0.000 0.429 26 E N 0.861 121.096 120.200 0.058 0.000 2.110 26 E HA -0.159 4.191 4.350 0.000 0.000 0.193 26 E C 1.792 178.441 176.600 0.081 0.000 0.988 26 E CA 0.852 57.286 56.400 0.057 0.000 0.804 26 E CB 0.028 29.754 29.700 0.043 0.000 0.745 26 E HN 0.244 nan 8.360 nan 0.000 0.458 27 K N 0.168 120.641 120.400 0.123 0.000 2.217 27 K HA -0.002 4.318 4.320 0.000 0.000 0.202 27 K C 1.954 178.731 176.600 0.294 0.000 1.051 27 K CA 0.814 57.210 56.287 0.181 0.000 0.952 27 K CB 0.022 32.688 32.500 0.276 0.000 0.736 27 K HN 0.143 nan 8.250 nan 0.000 0.453 28 M N -0.017 119.746 119.600 0.272 0.000 2.492 28 M HA -0.027 4.453 4.480 0.000 0.000 0.262 28 M C 2.117 178.520 176.300 0.172 0.000 1.090 28 M CA 0.765 56.234 55.300 0.281 0.000 1.110 28 M CB 0.017 32.683 32.600 0.110 0.000 1.407 28 M HN 0.140 nan 8.290 nan 0.000 0.470 29 A N 0.158 123.045 122.820 0.112 0.000 2.016 29 A HA 0.163 4.483 4.320 0.000 0.000 0.217 29 A C 2.239 179.855 177.584 0.054 0.000 1.162 29 A CA 1.496 53.574 52.037 0.067 0.000 0.662 29 A CB -0.455 18.573 19.000 0.046 0.000 0.812 29 A HN 0.453 nan 8.150 nan 0.000 0.450 30 A N -0.975 121.875 122.820 0.049 0.000 2.147 30 A HA 0.198 4.518 4.320 0.000 0.000 0.211 30 A C 0.732 178.304 177.584 -0.021 0.000 1.160 30 A CA 0.728 52.768 52.037 0.004 0.000 0.781 30 A CB -0.116 18.869 19.000 -0.024 0.000 0.842 30 A HN 0.447 nan 8.150 nan 0.000 0.475 31 N N 0.011 118.715 118.700 0.007 0.000 2.480 31 N HA 0.247 4.987 4.740 0.000 0.000 0.289 31 N C -1.331 174.259 175.510 0.134 0.000 1.073 31 N CA -0.433 52.605 53.050 -0.020 0.000 0.885 31 N CB 1.454 39.759 38.487 -0.304 0.000 1.421 31 N HN -0.062 nan 8.380 nan 0.000 0.503 32 D N 1.076 121.530 120.400 0.090 0.000 2.328 32 D HA -0.005 4.635 4.640 0.000 0.000 0.226 32 D C -0.526 175.842 176.300 0.114 0.000 1.066 32 D CA 0.123 54.185 54.000 0.103 0.000 0.861 32 D CB -0.103 40.732 40.800 0.058 0.000 0.912 32 D HN 0.666 nan 8.370 nan 0.000 0.521 33 D N 0.445 120.930 120.400 0.142 0.000 2.493 33 D HA -0.092 4.548 4.640 0.000 0.000 0.240 33 D C 1.468 177.867 176.300 0.165 0.000 1.142 33 D CA -0.269 53.821 54.000 0.151 0.000 0.872 33 D CB 0.818 41.717 40.800 0.166 0.000 1.173 33 D HN -0.144 nan 8.370 nan 0.000 0.467 34 L N 4.784 126.066 121.223 0.099 0.000 1.990 34 L HA -0.211 4.129 4.340 0.000 0.000 0.213 34 L C 1.564 178.394 176.870 -0.067 0.000 1.072 34 L CA 2.054 56.886 54.840 -0.013 0.000 0.755 34 L CB -0.861 41.138 42.059 -0.100 0.000 0.889 34 L HN 0.673 nan 8.230 nan 0.000 0.432 35 H N -2.089 117.021 119.070 0.066 0.000 2.423 35 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 35 H C 1.703 177.073 175.328 0.069 0.000 1.075 35 H CA 1.936 58.017 56.048 0.055 0.000 1.342 35 H CB -0.350 29.447 29.762 0.057 0.000 1.395 35 H HN 0.471 nan 8.280 nan 0.000 0.530 36 F N 1.463 121.473 119.950 0.101 0.000 2.146 36 F HA -0.162 4.365 4.527 0.000 0.000 0.298 36 F C 2.090 177.906 175.800 0.027 0.000 1.096 36 F CA 1.111 59.145 58.000 0.057 0.000 1.275 36 F CB -0.075 38.951 39.000 0.043 0.000 1.008 36 F HN 0.013 nan 8.300 nan 0.000 0.480 37 Q N 0.681 120.408 119.800 -0.123 0.000 2.124 37 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 37 Q C 2.507 178.375 176.000 -0.219 0.000 0.977 37 Q CA 1.999 57.679 55.803 -0.206 0.000 0.850 37 Q CB -0.534 28.181 28.738 -0.039 0.000 0.901 37 Q HN 0.536 nan 8.270 nan 0.000 0.429 38 I N 0.192 120.670 120.570 -0.153 0.000 2.202 38 I HA -0.282 3.888 4.170 0.000 0.000 0.242 38 I C 2.518 178.552 176.117 -0.137 0.000 1.091 38 I CA 1.122 62.345 61.300 -0.127 0.000 1.368 38 I CB -0.238 37.696 38.000 -0.109 0.000 1.058 38 I HN 0.139 nan 8.210 nan 0.000 0.410 39 R N 0.744 121.156 120.500 -0.147 0.000 2.081 39 R HA -0.127 4.213 4.340 0.000 0.000 0.235 39 R C 2.454 178.625 176.300 -0.215 0.000 1.131 39 R CA 1.467 57.486 56.100 -0.135 0.000 0.960 39 R CB -0.498 29.756 30.300 -0.077 0.000 0.856 39 R HN 0.373 nan 8.270 nan 0.000 0.436 40 A N 0.503 123.073 122.820 -0.416 0.000 1.902 40 A HA -0.155 4.165 4.320 0.000 0.000 0.217 40 A C 2.183 179.638 177.584 -0.214 0.000 1.181 40 A CA 1.935 53.727 52.037 -0.409 0.000 0.623 40 A CB -0.779 17.796 19.000 -0.709 0.000 0.818 40 A HN 0.267 nan 8.150 nan 0.000 0.443 41 T N -0.362 114.079 114.554 -0.188 0.000 2.708 41 T HA -0.114 4.237 4.350 0.000 0.000 0.266 41 T C 1.901 176.551 174.700 -0.083 0.000 1.037 41 T CA 1.555 63.587 62.100 -0.112 0.000 1.146 41 T CB -0.463 68.347 68.868 -0.097 0.000 0.865 41 T HN 0.148 nan 8.240 nan 0.000 0.435 42 V N 1.403 121.267 119.914 -0.084 0.000 2.287 42 V HA -0.154 3.967 4.120 0.000 0.000 0.248 42 V C 2.379 178.445 176.094 -0.048 0.000 1.053 42 V CA 1.612 63.878 62.300 -0.057 0.000 1.027 42 V CB -0.563 31.230 31.823 -0.051 0.000 0.646 42 V HN 0.484 nan 8.190 nan 0.000 0.447 43 I N -0.314 120.222 120.570 -0.056 0.000 2.353 43 I HA -0.215 3.956 4.170 0.000 0.000 0.248 43 I C 2.530 178.629 176.117 -0.029 0.000 1.119 43 I CA 1.570 62.848 61.300 -0.037 0.000 1.417 43 I CB -0.381 37.598 38.000 -0.036 0.000 1.078 43 I HN 0.285 nan 8.210 nan 0.000 0.421 44 K N 1.268 121.643 120.400 -0.041 0.000 2.097 44 K HA -0.265 4.055 4.320 0.000 0.000 0.206 44 K C 2.035 178.624 176.600 -0.017 0.000 1.049 44 K CA 1.697 57.968 56.287 -0.026 0.000 0.933 44 K CB 0.019 32.498 32.500 -0.035 0.000 0.717 44 K HN 0.067 nan 8.250 nan 0.000 0.442 45 E N 0.829 121.014 120.200 -0.026 0.000 2.077 45 E HA -0.207 4.143 4.350 0.000 0.000 0.193 45 E C 1.969 178.559 176.600 -0.016 0.000 0.989 45 E CA 1.755 58.142 56.400 -0.021 0.000 0.800 45 E CB 0.050 29.734 29.700 -0.027 0.000 0.746 45 E HN 0.416 nan 8.360 nan 0.000 0.452 46 Q N -0.625 119.165 119.800 -0.018 0.000 2.079 46 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 46 Q C 2.143 178.140 176.000 -0.006 0.000 0.974 46 Q CA 1.161 56.955 55.803 -0.016 0.000 0.840 46 Q CB -0.043 28.685 28.738 -0.016 0.000 0.898 46 Q HN 0.091 nan 8.270 nan 0.000 0.430 47 R N 0.526 121.029 120.500 0.005 0.000 2.090 47 R HA 0.019 4.359 4.340 0.000 0.000 0.228 47 R C 2.073 178.390 176.300 0.029 0.000 1.110 47 R CA 1.242 57.356 56.100 0.023 0.000 0.973 47 R CB -1.117 29.200 30.300 0.029 0.000 0.869 47 R HN 0.269 nan 8.270 nan 0.000 0.440 48 A N 1.272 124.103 122.820 0.019 0.000 1.933 48 A HA -0.188 4.132 4.320 0.000 0.000 0.218 48 A C 2.177 179.772 177.584 0.019 0.000 1.175 48 A CA 1.671 53.722 52.037 0.023 0.000 0.628 48 A CB -0.309 18.699 19.000 0.014 0.000 0.814 48 A HN 0.307 nan 8.150 nan 0.000 0.444 49 E N 0.308 120.510 120.200 0.003 0.000 2.077 49 E HA -0.124 4.226 4.350 0.000 0.000 0.193 49 E C 1.808 178.403 176.600 -0.009 0.000 0.989 49 E CA 1.265 57.661 56.400 -0.006 0.000 0.800 49 E CB -0.421 29.264 29.700 -0.024 0.000 0.746 49 E HN 0.584 nan 8.360 nan 0.000 0.452 50 L N -0.087 121.124 121.223 -0.021 0.000 2.046 50 L HA -0.144 4.196 4.340 0.000 0.000 0.208 50 L C 2.523 179.361 176.870 -0.052 0.000 1.077 50 L CA 1.115 55.912 54.840 -0.072 0.000 0.747 50 L CB -0.593 41.456 42.059 -0.016 0.000 0.896 50 L HN 0.246 nan 8.230 nan 0.000 0.432 51 A N 0.155 123.017 122.820 0.070 0.000 1.902 51 A HA -0.223 4.097 4.320 0.000 0.000 0.217 51 A C 2.313 179.951 177.584 0.091 0.000 1.181 51 A CA 1.692 53.809 52.037 0.133 0.000 0.623 51 A CB -0.325 18.737 19.000 0.103 0.000 0.818 51 A HN 0.326 nan 8.150 nan 0.000 0.443 52 K N -1.492 118.939 120.400 0.051 0.000 2.097 52 K HA -0.177 4.143 4.320 0.000 0.000 0.206 52 K C 2.091 178.720 176.600 0.049 0.000 1.049 52 K CA 1.550 57.861 56.287 0.040 0.000 0.933 52 K CB -0.327 32.186 32.500 0.022 0.000 0.717 52 K HN 0.721 nan 8.250 nan 0.000 0.442 53 H N 0.800 119.826 119.070 -0.073 0.000 2.321 53 H HA -0.122 4.435 4.556 0.001 0.000 0.300 53 H C 1.954 177.256 175.328 -0.043 0.000 1.087 53 H CA 1.810 57.798 56.048 -0.099 0.000 1.319 53 H CB -0.030 29.600 29.762 -0.219 0.000 1.379 53 H HN 0.249 nan 8.280 nan 0.000 0.501 54 H N -0.050 118.987 119.070 -0.056 0.000 2.387 54 H HA -0.093 4.463 4.556 0.000 0.000 0.299 54 H C 2.581 177.881 175.328 -0.046 0.000 1.090 54 H CA 1.493 57.486 56.048 -0.091 0.000 1.332 54 H CB -0.278 29.483 29.762 -0.001 0.000 1.386 54 H HN 0.372 nan 8.280 nan 0.000 0.516 55 L N 0.329 121.622 121.223 0.117 0.000 2.072 55 L HA -0.141 4.199 4.340 0.000 0.000 0.205 55 L C 2.138 179.107 176.870 0.164 0.000 1.079 55 L CA 0.953 55.866 54.840 0.122 0.000 0.752 55 L CB -0.249 41.864 42.059 0.091 0.000 0.906 55 L HN 0.092 nan 8.230 nan 0.000 0.436 56 D N -0.160 120.302 120.400 0.104 0.000 2.149 56 D HA -0.156 4.485 4.640 0.000 0.000 0.198 56 D C 2.311 178.767 176.300 0.259 0.000 0.990 56 D CA 1.069 55.180 54.000 0.186 0.000 0.839 56 D CB -0.149 40.719 40.800 0.112 0.000 0.948 56 D HN 0.091 nan 8.370 nan 0.000 0.460 57 V N 0.953 120.914 119.914 0.078 0.000 2.358 57 V HA -0.194 3.926 4.120 0.000 0.000 0.246 57 V C 2.636 178.853 176.094 0.205 0.000 1.047 57 V CA 1.016 63.382 62.300 0.111 0.000 1.035 57 V CB -0.400 31.428 31.823 0.009 0.000 0.658 57 V HN 0.202 nan 8.190 nan 0.000 0.452 58 L N -1.520 119.812 121.223 0.182 0.000 2.042 58 L HA -0.230 4.110 4.340 0.000 0.000 0.210 58 L C 2.326 179.381 176.870 0.309 0.000 1.076 58 L CA 2.297 57.192 54.840 0.092 0.000 0.749 58 L CB -0.565 41.524 42.059 0.051 0.000 0.893 58 L HN 0.544 nan 8.230 nan 0.000 0.432 59 W N 1.012 122.501 121.300 0.314 0.000 2.355 59 W HA -0.235 4.424 4.660 -0.000 0.000 0.309 59 W C 2.934 179.694 176.519 0.402 0.000 1.206 59 W CA 1.946 59.572 57.345 0.468 0.000 1.284 59 W CB -0.196 29.463 29.460 0.331 0.000 1.145 59 W HN 0.230 nan 8.180 nan 0.000 0.502 60 S N -1.026 114.835 115.700 0.269 0.000 2.406 60 S HA -0.082 4.388 4.470 0.000 0.000 0.224 60 S C 1.278 175.887 174.600 0.015 0.000 1.030 60 S CA 1.418 59.613 58.200 -0.008 0.000 0.958 60 S CB -0.386 62.917 63.200 0.173 0.000 0.811 60 S HN 0.182 nan 8.310 nan 0.000 0.489 61 D N -0.230 120.226 120.400 0.092 0.000 2.566 61 D HA 0.165 4.805 4.640 0.000 0.000 0.253 61 D C 1.607 177.871 176.300 -0.060 0.000 0.992 61 D CA 0.714 54.771 54.000 0.095 0.000 0.940 61 D CB -0.619 40.346 40.800 0.275 0.000 1.095 61 D HN 0.428 nan 8.370 nan 0.000 0.480 62 Y N 0.929 120.962 120.300 -0.446 0.000 2.130 62 Y HA 0.048 4.598 4.550 -0.000 0.000 0.287 62 Y C 0.207 175.829 175.900 -0.463 0.000 1.124 62 Y CA 0.650 58.234 58.100 -0.861 0.000 1.118 62 Y CB -0.338 37.252 38.460 -1.449 0.000 0.994 62 Y HN -0.265 nan 8.280 nan 0.000 0.497 63 F N 3.172 122.916 119.950 -0.344 0.000 2.538 63 F HA 0.178 4.705 4.527 0.000 0.000 0.371 63 F C 0.384 175.987 175.800 -0.328 0.000 1.087 63 F CA -0.157 57.604 58.000 -0.399 0.000 1.250 63 F CB 0.208 38.909 39.000 -0.499 0.000 1.110 63 F HN -0.060 nan 8.300 nan 0.000 0.570 64 K N 4.632 124.960 120.400 -0.120 0.000 2.258 64 K HA 0.383 4.703 4.320 0.000 0.000 0.236 64 K C -1.824 174.665 176.600 -0.185 0.000 1.008 64 K CA -2.074 54.077 56.287 -0.228 0.000 0.869 64 K CB 0.540 32.801 32.500 -0.399 0.000 1.171 64 K HN 0.070 nan 8.250 nan 0.000 0.447 65 P HA -0.136 nan 4.420 nan 0.000 0.216 65 P C -1.519 175.775 177.300 -0.010 0.000 1.154 65 P CA 1.825 64.986 63.100 0.101 0.000 0.865 65 P CB -0.570 31.151 31.700 0.035 0.000 0.789 66 P HA -0.164 nan 4.420 nan 0.000 0.218 66 P C 1.154 178.386 177.300 -0.114 0.000 1.148 66 P CA 1.503 64.500 63.100 -0.172 0.000 0.822 66 P CB -0.483 31.055 31.700 -0.271 0.000 0.784 67 H N -2.589 116.390 119.070 -0.151 0.000 2.357 67 H HA -0.043 4.513 4.556 0.000 0.000 0.301 67 H C 1.515 176.712 175.328 -0.219 0.000 1.082 67 H CA 0.715 56.651 56.048 -0.188 0.000 1.342 67 H CB -0.527 29.026 29.762 -0.347 0.000 1.389 67 H HN 0.088 nan 8.280 nan 0.000 0.511 68 F N 1.156 121.124 119.950 0.031 0.000 2.293 68 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 68 F C 2.252 178.047 175.800 -0.009 0.000 1.086 68 F CA 0.692 58.639 58.000 -0.089 0.000 1.375 68 F CB -0.027 38.855 39.000 -0.196 0.000 1.045 68 F HN 0.138 nan 8.300 nan 0.000 0.516 69 E N -0.122 120.163 120.200 0.142 0.000 2.046 69 E HA -0.088 4.262 4.350 0.000 0.000 0.190 69 E C 2.385 178.988 176.600 0.005 0.000 0.982 69 E CA 1.204 57.647 56.400 0.071 0.000 0.800 69 E CB -0.588 29.132 29.700 0.033 0.000 0.756 69 E HN 0.226 nan 8.360 nan 0.000 0.449 70 S N -0.006 115.675 115.700 -0.031 0.000 2.402 70 S HA -0.104 4.366 4.470 0.000 0.000 0.229 70 S C 0.252 174.584 174.600 -0.446 0.000 1.021 70 S CA 0.844 58.907 58.200 -0.229 0.000 0.974 70 S CB -0.125 62.932 63.200 -0.238 0.000 0.800 70 S HN 0.218 nan 8.310 nan 0.000 0.484 71 Y N 0.241 120.527 120.300 -0.023 0.000 2.787 71 Y HA 0.368 4.918 4.550 0.000 0.000 0.352 71 Y C -2.317 173.586 175.900 0.005 0.000 1.027 71 Y CA -2.435 55.646 58.100 -0.031 0.000 1.219 71 Y CB 0.800 39.202 38.460 -0.098 0.000 1.110 71 Y HN 0.070 nan 8.280 nan 0.000 0.614 72 P HA -0.213 nan 4.420 nan 0.000 0.222 72 P C 1.247 178.628 177.300 0.136 0.000 1.142 72 P CA 1.457 64.629 63.100 0.120 0.000 0.788 72 P CB 0.421 32.165 31.700 0.072 0.000 0.767 73 E N -0.632 119.647 120.200 0.131 0.000 2.474 73 E HA -0.011 4.339 4.350 0.000 0.000 0.195 73 E C 1.632 178.295 176.600 0.106 0.000 1.039 73 E CA 0.049 56.518 56.400 0.114 0.000 0.881 73 E CB -0.898 28.862 29.700 0.100 0.000 0.970 73 E HN 0.145 nan 8.360 nan 0.000 0.486 74 L N 1.940 123.226 121.223 0.104 0.000 2.012 74 L HA -0.184 4.157 4.340 0.000 0.000 0.210 74 L C 2.301 179.253 176.870 0.136 0.000 1.073 74 L CA 1.916 56.773 54.840 0.029 0.000 0.748 74 L CB -0.872 41.113 42.059 -0.123 0.000 0.891 74 L HN 0.162 nan 8.230 nan 0.000 0.431 75 H N -0.896 118.329 119.070 0.259 0.000 2.289 75 H HA -0.149 4.407 4.556 0.000 0.000 0.296 75 H C 2.123 177.459 175.328 0.014 0.000 1.091 75 H CA 2.129 58.291 56.048 0.191 0.000 1.274 75 H CB -0.756 29.059 29.762 0.088 0.000 1.364 75 H HN 0.365 nan 8.280 nan 0.000 0.490 76 T N 1.803 116.439 114.554 0.138 0.000 2.746 76 T HA -0.128 4.222 4.350 0.000 0.000 0.267 76 T C 2.236 176.891 174.700 -0.076 0.000 1.039 76 T CA 1.101 63.206 62.100 0.008 0.000 1.142 76 T CB -0.481 68.399 68.868 0.020 0.000 0.866 76 T HN 0.083 nan 8.240 nan 0.000 0.444 77 L N 1.431 122.630 121.223 -0.040 0.000 2.012 77 L HA -0.051 4.289 4.340 0.000 0.000 0.210 77 L C 2.420 179.197 176.870 -0.156 0.000 1.073 77 L CA 1.639 56.421 54.840 -0.098 0.000 0.748 77 L CB -0.812 41.247 42.059 0.001 0.000 0.891 77 L HN 0.089 nan 8.230 nan 0.000 0.431 78 V N 0.236 120.110 119.914 -0.068 0.000 2.427 78 V HA -0.276 3.844 4.120 0.000 0.000 0.248 78 V C 2.518 178.491 176.094 -0.202 0.000 1.051 78 V CA 1.971 64.225 62.300 -0.077 0.000 1.048 78 V CB -1.051 30.781 31.823 0.016 0.000 0.666 78 V HN 0.624 nan 8.190 nan 0.000 0.456 79 N N 0.234 118.786 118.700 -0.246 0.000 2.166 79 N HA -0.199 4.541 4.740 0.000 0.000 0.186 79 N C 1.852 177.207 175.510 -0.258 0.000 1.019 79 N CA 1.615 54.500 53.050 -0.274 0.000 0.856 79 N CB 0.073 38.414 38.487 -0.244 0.000 0.993 79 N HN 0.627 nan 8.380 nan 0.000 0.426 80 E N 0.285 120.280 120.200 -0.342 0.000 2.106 80 E HA -0.090 4.260 4.350 0.000 0.000 0.192 80 E C 1.997 178.283 176.600 -0.524 0.000 0.984 80 E CA 0.838 56.933 56.400 -0.507 0.000 0.806 80 E CB -0.058 29.112 29.700 -0.883 0.000 0.750 80 E HN 0.395 nan 8.360 nan 0.000 0.458 81 A N 1.364 123.923 122.820 -0.435 0.000 1.873 81 A HA -0.160 4.160 4.320 0.000 0.000 0.215 81 A C 2.585 180.143 177.584 -0.044 0.000 1.186 81 A CA 1.723 53.684 52.037 -0.126 0.000 0.616 81 A CB -0.927 18.065 19.000 -0.013 0.000 0.823 81 A HN 0.225 nan 8.150 nan 0.000 0.442 82 V N -2.018 117.844 119.914 -0.087 0.000 2.427 82 V HA -0.195 3.925 4.120 0.000 0.000 0.248 82 V C 2.020 178.083 176.094 -0.052 0.000 1.051 82 V CA 2.294 64.558 62.300 -0.059 0.000 1.048 82 V CB -0.922 30.845 31.823 -0.094 0.000 0.666 82 V HN 0.476 nan 8.190 nan 0.000 0.456 83 K N 0.988 121.339 120.400 -0.082 0.000 2.148 83 K HA 0.083 4.403 4.320 0.000 0.000 0.204 83 K C 2.398 178.993 176.600 -0.008 0.000 1.050 83 K CA 1.368 57.621 56.287 -0.055 0.000 0.942 83 K CB -0.450 32.004 32.500 -0.078 0.000 0.724 83 K HN 0.587 nan 8.250 nan 0.000 0.446 84 A N 1.113 123.947 122.820 0.023 0.000 1.969 84 A HA -0.102 4.218 4.320 0.000 0.000 0.218 84 A C 2.022 179.646 177.584 0.066 0.000 1.169 84 A CA 1.119 53.214 52.037 0.097 0.000 0.635 84 A CB -0.439 18.706 19.000 0.242 0.000 0.810 84 A HN 0.153 nan 8.150 nan 0.000 0.445 85 L N -0.755 120.496 121.223 0.046 0.000 2.109 85 L HA -0.113 4.227 4.340 0.000 0.000 0.207 85 L C 2.799 179.680 176.870 0.019 0.000 1.086 85 L CA 1.253 56.114 54.840 0.036 0.000 0.760 85 L CB -0.335 41.744 42.059 0.033 0.000 0.910 85 L HN 0.300 nan 8.230 nan 0.000 0.437 86 S N -0.037 115.667 115.700 0.007 0.000 2.382 86 S HA -0.172 4.298 4.470 0.000 0.000 0.228 86 S C 2.164 176.766 174.600 0.003 0.000 1.027 86 S CA 1.223 59.422 58.200 -0.002 0.000 0.991 86 S CB -0.240 62.953 63.200 -0.013 0.000 0.823 86 S HN 0.501 nan 8.310 nan 0.000 0.469 87 A N 1.282 124.109 122.820 0.012 0.000 1.969 87 A HA 0.180 4.500 4.320 0.000 0.000 0.218 87 A C 2.290 179.883 177.584 0.015 0.000 1.169 87 A CA 1.533 53.580 52.037 0.015 0.000 0.635 87 A CB -0.848 18.168 19.000 0.027 0.000 0.810 87 A HN 0.507 nan 8.150 nan 0.000 0.445 88 A N -0.236 122.596 122.820 0.020 0.000 1.968 88 A HA -0.082 4.238 4.320 0.000 0.000 0.217 88 A C 2.060 179.649 177.584 0.007 0.000 1.169 88 A CA 1.558 53.606 52.037 0.017 0.000 0.638 88 A CB -0.333 18.682 19.000 0.025 0.000 0.812 88 A HN 0.527 nan 8.150 nan 0.000 0.446 89 K N -0.252 120.150 120.400 0.004 0.000 2.057 89 K HA -0.055 4.265 4.320 0.000 0.000 0.207 89 K C 1.790 178.385 176.600 -0.009 0.000 1.049 89 K CA 1.204 57.488 56.287 -0.005 0.000 0.931 89 K CB -0.243 32.253 32.500 -0.007 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 A N 0.731 123.547 122.820 -0.006 0.000 2.276 90 A HA 0.062 4.382 4.320 0.000 0.000 0.212 90 A C 0.507 178.087 177.584 -0.005 0.000 1.230 90 A CA 0.107 52.140 52.037 -0.007 0.000 0.844 90 A CB 0.082 19.078 19.000 -0.006 0.000 0.860 90 A HN 0.131 nan 8.150 nan 0.000 0.486 91 S N -1.840 113.858 115.700 -0.003 0.000 2.595 91 S HA 0.472 4.942 4.470 0.000 0.000 0.281 91 S C 0.753 175.353 174.600 -0.000 0.000 1.117 91 S CA 0.326 58.526 58.200 0.000 0.000 0.873 91 S CB 1.483 64.687 63.200 0.006 0.000 1.108 91 S HN 0.532 nan 8.310 nan 0.000 0.477 92 T N -0.847 113.709 114.554 0.003 0.000 3.054 92 T HA 0.244 4.594 4.350 0.000 0.000 0.255 92 T C 0.069 174.779 174.700 0.016 0.000 1.035 92 T CA -0.111 61.993 62.100 0.007 0.000 0.941 92 T CB -0.155 68.719 68.868 0.010 0.000 1.026 92 T HN 0.474 nan 8.240 nan 0.000 0.533 93 D N 2.916 123.324 120.400 0.013 0.000 2.339 93 D HA 0.242 4.882 4.640 0.000 0.000 0.256 93 D C -1.733 174.576 176.300 0.015 0.000 1.214 93 D CA -2.453 51.556 54.000 0.014 0.000 0.877 93 D CB 1.821 42.627 40.800 0.011 0.000 1.111 93 D HN 0.004 nan 8.370 nan 0.000 0.478 94 P HA -0.122 nan 4.420 nan 0.000 0.220 94 P C 0.872 178.179 177.300 0.011 0.000 1.144 94 P CA 1.116 64.226 63.100 0.016 0.000 0.800 94 P CB 0.218 31.929 31.700 0.018 0.000 0.772 95 A N -0.369 122.455 122.820 0.008 0.000 1.972 95 A HA -0.195 4.125 4.320 0.000 0.000 0.219 95 A C 2.232 179.817 177.584 0.003 0.000 1.169 95 A CA 2.360 54.398 52.037 0.001 0.000 0.635 95 A CB -1.845 17.156 19.000 0.001 0.000 0.810 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 T N -3.113 111.448 114.554 0.011 0.000 2.857 96 T HA 0.070 4.420 4.350 0.000 0.000 0.266 96 T C 1.889 176.603 174.700 0.024 0.000 1.048 96 T CA 1.450 63.561 62.100 0.019 0.000 1.139 96 T CB -0.746 68.135 68.868 0.021 0.000 0.874 96 T HN 0.360 nan 8.240 nan 0.000 0.455 97 G N 0.772 109.585 108.800 0.020 0.000 2.422 97 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 97 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 97 G C 1.635 176.547 174.900 0.019 0.000 1.140 97 G CA 0.826 45.940 45.100 0.025 0.000 0.775 97 G HN 0.536 nan 8.290 nan 0.000 0.545 98 Q N 0.728 120.532 119.800 0.006 0.000 2.079 98 Q HA 0.007 4.347 4.340 0.000 0.000 0.200 98 Q C 2.352 178.332 176.000 -0.033 0.000 0.974 98 Q CA 1.786 57.584 55.803 -0.010 0.000 0.840 98 Q CB -0.328 28.400 28.738 -0.015 0.000 0.898 98 Q HN 0.503 nan 8.270 nan 0.000 0.430 99 K N -0.789 119.588 120.400 -0.038 0.000 2.057 99 K HA -0.133 4.187 4.320 0.000 0.000 0.207 99 K C 1.850 178.418 176.600 -0.052 0.000 1.049 99 K CA 1.276 57.506 56.287 -0.095 0.000 0.931 99 K CB -0.301 32.175 32.500 -0.041 0.000 0.714 99 K HN 0.265 nan 8.250 nan 0.000 0.440 100 A N 1.132 123.989 122.820 0.062 0.000 1.898 100 A HA -0.105 4.215 4.320 0.000 0.000 0.216 100 A C 2.090 179.738 177.584 0.107 0.000 1.181 100 A CA 1.173 53.296 52.037 0.143 0.000 0.620 100 A CB -0.553 18.510 19.000 0.105 0.000 0.819 100 A HN 0.318 nan 8.150 nan 0.000 0.442 101 L N -0.440 120.811 121.223 0.048 0.000 2.083 101 L HA -0.191 4.149 4.340 0.000 0.000 0.209 101 L C 2.007 178.890 176.870 0.022 0.000 1.083 101 L CA 1.317 56.180 54.840 0.038 0.000 0.752 101 L CB -0.560 41.512 42.059 0.021 0.000 0.899 101 L HN 0.322 nan 8.230 nan 0.000 0.433 102 D N -0.821 119.555 120.400 -0.041 0.000 2.117 102 D HA -0.200 4.440 4.640 0.000 0.000 0.197 102 D C 2.075 178.348 176.300 -0.044 0.000 0.987 102 D CA 1.399 55.346 54.000 -0.089 0.000 0.829 102 D CB -0.208 40.469 40.800 -0.205 0.000 0.961 102 D HN 0.252 nan 8.370 nan 0.000 0.460 103 Y N 0.962 121.278 120.300 0.026 0.000 2.224 103 Y HA -0.043 4.507 4.550 0.000 0.000 0.289 103 Y C 2.439 178.359 175.900 0.034 0.000 1.146 103 Y CA 0.253 58.370 58.100 0.027 0.000 1.182 103 Y CB -0.554 37.919 38.460 0.022 0.000 0.983 103 Y HN -0.011 nan 8.280 nan 0.000 0.524 104 I N -0.754 119.932 120.570 0.192 0.000 2.286 104 I HA -0.311 3.859 4.170 0.000 0.000 0.248 104 I C 2.505 178.686 176.117 0.106 0.000 1.115 104 I CA 1.117 62.493 61.300 0.127 0.000 1.392 104 I CB -0.539 37.518 38.000 0.094 0.000 1.065 104 I HN 0.160 nan 8.210 nan 0.000 0.418 105 A N 0.083 122.958 122.820 0.091 0.000 1.933 105 A HA -0.241 4.079 4.320 0.000 0.000 0.218 105 A C 2.254 179.898 177.584 0.100 0.000 1.175 105 A CA 1.439 53.526 52.037 0.084 0.000 0.628 105 A CB -0.502 18.530 19.000 0.055 0.000 0.814 105 A HN 0.454 nan 8.150 nan 0.000 0.444 106 Q N -0.688 119.176 119.800 0.107 0.000 2.119 106 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 106 Q C 1.982 178.040 176.000 0.097 0.000 0.972 106 Q CA 1.386 57.254 55.803 0.107 0.000 0.847 106 Q CB -0.244 28.577 28.738 0.138 0.000 0.903 106 Q HN 0.753 nan 8.270 nan 0.000 0.433 107 I N 0.858 121.495 120.570 0.112 0.000 2.315 107 I HA -0.243 3.927 4.170 0.000 0.000 0.248 107 I C 2.284 178.489 176.117 0.147 0.000 1.117 107 I CA 0.972 62.339 61.300 0.112 0.000 1.404 107 I CB -0.299 37.783 38.000 0.136 0.000 1.071 107 I HN 0.273 nan 8.210 nan 0.000 0.419 108 D N 1.520 122.002 120.400 0.136 0.000 2.117 108 D HA -0.258 4.382 4.640 0.000 0.000 0.197 108 D C 2.123 178.605 176.300 0.303 0.000 0.987 108 D CA 1.358 55.469 54.000 0.185 0.000 0.829 108 D CB 0.116 41.031 40.800 0.192 0.000 0.961 108 D HN 0.265 nan 8.370 nan 0.000 0.460 109 K N 0.386 120.917 120.400 0.218 0.000 2.026 109 K HA -0.132 4.188 4.320 0.000 0.000 0.208 109 K C 2.530 179.213 176.600 0.138 0.000 1.048 109 K CA 0.981 57.389 56.287 0.202 0.000 0.929 109 K CB -0.134 32.443 32.500 0.128 0.000 0.713 109 K HN 0.172 nan 8.250 nan 0.000 0.439 110 I N 0.565 121.146 120.570 0.018 0.000 2.226 110 I HA -0.257 3.913 4.170 0.000 0.000 0.245 110 I C 2.252 178.301 176.117 -0.113 0.000 1.100 110 I CA 1.040 62.203 61.300 -0.228 0.000 1.374 110 I CB -0.328 37.384 38.000 -0.479 0.000 1.057 110 I HN 0.192 nan 8.210 nan 0.000 0.413 111 F N 1.082 120.981 119.950 -0.086 0.000 2.065 111 F HA -0.279 4.248 4.527 0.000 0.000 0.298 111 F C 2.075 177.643 175.800 -0.387 0.000 1.112 111 F CA 1.800 59.644 58.000 -0.259 0.000 1.212 111 F CB -0.604 38.070 39.000 -0.543 0.000 0.975 111 F HN -0.006 nan 8.300 nan 0.000 0.476 112 W N 0.933 122.244 121.300 0.019 0.000 2.425 112 W HA -0.068 4.592 4.660 0.000 0.000 0.277 112 W C 2.344 178.800 176.519 -0.105 0.000 1.231 112 W CA 1.124 58.422 57.345 -0.078 0.000 1.248 112 W CB -0.408 29.094 29.460 0.071 0.000 1.117 112 W HN 0.104 nan 8.180 nan 0.000 0.568 113 E N -0.499 119.762 120.200 0.101 0.000 2.106 113 E HA -0.180 4.170 4.350 0.000 0.000 0.192 113 E C 2.185 178.807 176.600 0.037 0.000 0.984 113 E CA 1.832 58.290 56.400 0.097 0.000 0.806 113 E CB -0.462 29.322 29.700 0.139 0.000 0.750 113 E HN 0.287 nan 8.360 nan 0.000 0.458 114 T N -0.623 113.872 114.554 -0.099 0.000 3.035 114 T HA 0.003 4.353 4.350 0.000 0.000 0.268 114 T C 1.614 176.234 174.700 -0.132 0.000 1.109 114 T CA 0.450 62.475 62.100 -0.126 0.000 1.119 114 T CB 0.098 68.725 68.868 -0.402 0.000 0.900 114 T HN -0.106 nan 8.240 nan 0.000 0.503 115 K N 0.997 121.271 120.400 -0.211 0.000 2.418 115 K HA 0.196 4.516 4.320 0.000 0.000 0.195 115 K C 2.021 178.629 176.600 0.013 0.000 1.035 115 K CA 0.393 56.595 56.287 -0.142 0.000 1.003 115 K CB 0.085 32.466 32.500 -0.198 0.000 0.793 115 K HN 0.445 nan 8.250 nan 0.000 0.494 116 K N 0.878 121.303 120.400 0.042 0.000 2.067 116 K HA 0.071 4.391 4.320 0.000 0.000 0.203 116 K C 1.227 177.858 176.600 0.050 0.000 1.048 116 K CA 0.406 56.730 56.287 0.063 0.000 0.954 116 K CB -0.027 32.519 32.500 0.077 0.000 0.737 116 K HN 0.030 nan 8.250 nan 0.000 0.444 117 A N 0.000 122.853 122.820 0.054 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.067 52.037 0.051 0.000 0.836 117 A CB 0.000 19.041 19.000 0.069 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486