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 1q0f_1_G 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 0.000 175.279 175.328 -0.082 0.000 0.993 1 H CA 0.000 55.802 56.048 -0.410 0.000 1.023 1 H CB 0.000 29.611 29.762 -0.252 0.000 1.292 2 C N -0.153 118.908 119.300 -0.398 0.000 2.906 2 C HA 0.355 4.815 4.460 -0.000 0.000 0.274 2 C C 0.901 175.848 174.990 -0.072 0.000 1.257 2 C CA 0.433 59.324 59.018 -0.212 0.000 1.695 2 C CB -0.054 27.500 27.740 -0.311 0.000 1.958 2 C HN 0.525 nan 8.230 nan 0.000 0.619 3 D N -0.636 119.744 120.400 -0.032 0.000 3.077 3 D HA -0.169 4.470 4.640 -0.000 0.000 0.212 3 D C 0.676 176.978 176.300 0.005 0.000 1.125 3 D CA 0.957 54.974 54.000 0.029 0.000 0.970 3 D CB -1.304 39.526 40.800 0.051 0.000 1.110 3 D HN 0.525 nan 8.370 nan 0.000 0.419 4 L N 0.764 121.966 121.223 -0.035 0.000 2.017 4 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 4 L C -1.036 175.834 176.870 -0.001 0.000 1.073 4 L CA 1.616 56.441 54.840 -0.025 0.000 0.745 4 L CB -1.249 40.781 42.059 -0.049 0.000 0.894 4 L HN 0.158 nan 8.230 nan 0.000 0.432 5 P HA 0.132 nan 4.420 nan 0.000 0.279 5 P C 0.372 177.653 177.300 -0.032 0.000 1.252 5 P CA -0.006 63.100 63.100 0.009 0.000 0.811 5 P CB 1.279 33.031 31.700 0.086 0.000 1.035 6 C N -2.269 116.968 119.300 -0.105 0.000 2.865 6 C HA 0.541 5.001 4.460 -0.000 0.000 0.280 6 C C 1.578 176.530 174.990 -0.064 0.000 1.255 6 C CA 0.430 59.381 59.018 -0.112 0.000 1.705 6 C CB -1.049 26.568 27.740 -0.206 0.000 2.080 6 C HN 0.798 nan 8.230 nan 0.000 0.591 7 G N 0.837 109.613 108.800 -0.040 0.000 2.143 7 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.249 7 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.249 7 G C -0.156 174.788 174.900 0.074 0.000 0.981 7 G CA 0.338 45.496 45.100 0.097 0.000 0.665 7 G HN 0.955 nan 8.290 nan 0.000 0.528 8 V N 0.752 120.596 119.914 -0.116 0.000 2.350 8 V HA 0.729 4.849 4.120 -0.000 0.000 0.285 8 V C -0.430 175.570 176.094 -0.157 0.000 1.014 8 V CA -0.748 61.536 62.300 -0.027 0.000 0.831 8 V CB 0.803 32.649 31.823 0.038 0.000 1.000 8 V HN 0.282 nan 8.190 nan 0.000 0.433 9 Y N 2.096 122.412 120.300 0.027 0.000 2.562 9 Y HA 0.747 5.297 4.550 -0.000 0.000 0.345 9 Y C -0.370 175.285 175.900 -0.408 0.000 1.045 9 Y CA -0.986 57.003 58.100 -0.184 0.000 1.028 9 Y CB 2.438 40.736 38.460 -0.269 0.000 1.297 9 Y HN 0.546 nan 8.280 nan 0.000 0.463 10 D N 1.617 121.741 120.400 -0.460 0.000 2.726 10 D HA 0.231 4.871 4.640 -0.000 0.000 0.203 10 D C -2.610 173.344 176.300 -0.577 0.000 1.297 10 D CA -1.619 52.039 54.000 -0.571 0.000 0.863 10 D CB 2.608 43.282 40.800 -0.211 0.000 1.669 10 D HN 0.126 nan 8.370 nan 0.000 0.561 11 P HA 0.015 nan 4.420 nan 0.000 0.228 11 P C 1.035 178.203 177.300 -0.220 0.000 1.151 11 P CA 0.820 63.670 63.100 -0.416 0.000 0.770 11 P CB 0.304 31.782 31.700 -0.371 0.000 0.786 12 A N -0.169 122.539 122.820 -0.187 0.000 1.978 12 A HA -0.268 4.051 4.320 -0.000 0.000 0.220 12 A C 2.169 179.650 177.584 -0.171 0.000 1.170 12 A CA 1.473 53.441 52.037 -0.116 0.000 0.636 12 A CB -0.960 17.997 19.000 -0.072 0.000 0.810 12 A HN 0.242 nan 8.150 nan 0.000 0.448 13 Q N -0.697 118.922 119.800 -0.302 0.000 2.079 13 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 13 Q C 2.457 178.259 176.000 -0.329 0.000 0.974 13 Q CA 1.386 56.907 55.803 -0.470 0.000 0.840 13 Q CB -0.370 27.818 28.738 -0.917 0.000 0.898 13 Q HN 0.688 nan 8.270 nan 0.000 0.430 14 A N 1.324 124.034 122.820 -0.183 0.000 1.898 14 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 14 A C 2.067 179.671 177.584 0.034 0.000 1.181 14 A CA 1.283 53.355 52.037 0.058 0.000 0.620 14 A CB -0.477 18.566 19.000 0.071 0.000 0.819 14 A HN 0.206 nan 8.150 nan 0.000 0.442 15 R N -0.222 120.269 120.500 -0.015 0.000 2.083 15 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 15 R C 1.958 178.262 176.300 0.007 0.000 1.137 15 R CA 1.914 58.016 56.100 0.003 0.000 0.951 15 R CB -0.447 29.849 30.300 -0.006 0.000 0.851 15 R HN 0.538 nan 8.270 nan 0.000 0.434 16 I N 1.080 121.642 120.570 -0.014 0.000 2.208 16 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 16 I C 2.222 178.353 176.117 0.024 0.000 1.097 16 I CA 1.279 62.577 61.300 -0.003 0.000 1.363 16 I CB -0.240 37.746 38.000 -0.024 0.000 1.051 16 I HN 0.212 nan 8.210 nan 0.000 0.413 17 E N 0.791 121.021 120.200 0.051 0.000 2.107 17 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 17 E C 2.349 178.984 176.600 0.057 0.000 0.982 17 E CA 1.305 57.749 56.400 0.074 0.000 0.809 17 E CB -0.284 29.498 29.700 0.137 0.000 0.756 17 E HN 0.501 nan 8.360 nan 0.000 0.459 18 A N 1.294 124.148 122.820 0.057 0.000 2.015 18 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 18 A C 2.006 179.612 177.584 0.035 0.000 1.163 18 A CA 1.209 53.274 52.037 0.048 0.000 0.646 18 A CB -0.326 18.705 19.000 0.052 0.000 0.806 18 A HN 0.175 nan 8.150 nan 0.000 0.448 19 E N -0.331 119.887 120.200 0.030 0.000 2.106 19 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 19 E C 2.199 178.814 176.600 0.025 0.000 0.984 19 E CA 1.121 57.535 56.400 0.024 0.000 0.806 19 E CB -0.070 29.641 29.700 0.018 0.000 0.750 19 E HN 0.566 nan 8.360 nan 0.000 0.458 20 S N 0.245 115.961 115.700 0.027 0.000 2.383 20 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 20 S C 2.138 176.753 174.600 0.025 0.000 1.026 20 S CA 0.619 58.835 58.200 0.027 0.000 0.981 20 S CB -0.048 63.168 63.200 0.027 0.000 0.818 20 S HN 0.060 nan 8.310 nan 0.000 0.472 21 V N 2.027 121.957 119.914 0.026 0.000 2.255 21 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 21 V C 2.445 178.552 176.094 0.023 0.000 1.051 21 V CA 1.876 64.189 62.300 0.021 0.000 1.018 21 V CB -0.494 31.344 31.823 0.025 0.000 0.641 21 V HN 0.443 nan 8.190 nan 0.000 0.445 22 K N -0.029 120.386 120.400 0.025 0.000 2.057 22 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 22 K C 2.202 178.819 176.600 0.029 0.000 1.049 22 K CA 1.479 57.780 56.287 0.024 0.000 0.931 22 K CB -0.307 32.205 32.500 0.021 0.000 0.714 22 K HN 0.425 nan 8.250 nan 0.000 0.440 23 A N 1.353 124.191 122.820 0.031 0.000 1.933 23 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 23 A C 2.050 179.667 177.584 0.055 0.000 1.175 23 A CA 1.401 53.461 52.037 0.039 0.000 0.628 23 A CB -0.520 18.502 19.000 0.036 0.000 0.814 23 A HN 0.342 nan 8.150 nan 0.000 0.444 24 I N -0.648 119.950 120.570 0.047 0.000 2.252 24 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 24 I C 2.768 178.922 176.117 0.062 0.000 1.102 24 I CA 1.458 62.788 61.300 0.051 0.000 1.385 24 I CB -0.421 37.583 38.000 0.006 0.000 1.064 24 I HN 0.433 nan 8.210 nan 0.000 0.414 25 Q N 0.505 120.331 119.800 0.043 0.000 2.084 25 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 25 Q C 2.109 178.146 176.000 0.062 0.000 0.978 25 Q CA 1.554 57.384 55.803 0.044 0.000 0.844 25 Q CB -0.139 28.616 28.738 0.029 0.000 0.898 25 Q HN 0.537 nan 8.270 nan 0.000 0.426 26 E N 0.507 120.741 120.200 0.057 0.000 2.058 26 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 26 E C 1.985 178.630 176.600 0.076 0.000 0.997 26 E CA 0.864 57.297 56.400 0.054 0.000 0.801 26 E CB 0.107 29.831 29.700 0.040 0.000 0.746 26 E HN 0.177 nan 8.360 nan 0.000 0.450 27 K N 0.300 120.770 120.400 0.117 0.000 2.097 27 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 27 K C 2.095 178.841 176.600 0.243 0.000 1.050 27 K CA 0.994 57.380 56.287 0.165 0.000 0.938 27 K CB -0.230 32.447 32.500 0.295 0.000 0.718 27 K HN 0.247 nan 8.250 nan 0.000 0.442 28 M N 0.509 120.279 119.600 0.283 0.000 2.213 28 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 28 M C 2.282 178.678 176.300 0.160 0.000 1.062 28 M CA 1.458 56.931 55.300 0.289 0.000 1.105 28 M CB -0.425 32.261 32.600 0.143 0.000 1.385 28 M HN 0.114 nan 8.290 nan 0.000 0.417 29 A N 0.002 122.881 122.820 0.098 0.000 2.067 29 A HA 0.120 4.440 4.320 -0.000 0.000 0.219 29 A C 2.003 179.609 177.584 0.038 0.000 1.158 29 A CA 1.656 53.727 52.037 0.057 0.000 0.661 29 A CB -0.465 18.558 19.000 0.040 0.000 0.801 29 A HN 0.494 nan 8.150 nan 0.000 0.452 30 A N -1.209 121.628 122.820 0.028 0.000 2.503 30 A HA 0.369 4.689 4.320 -0.000 0.000 0.263 30 A C 0.272 177.822 177.584 -0.055 0.000 1.258 30 A CA -0.070 51.960 52.037 -0.013 0.000 0.936 30 A CB -0.049 18.936 19.000 -0.025 0.000 1.070 30 A HN 0.303 nan 8.150 nan 0.000 0.522 31 N N 0.162 118.838 118.700 -0.040 0.000 2.594 31 N HA 0.178 4.918 4.740 -0.000 0.000 0.280 31 N C -1.334 174.207 175.510 0.052 0.000 1.156 31 N CA -0.203 52.775 53.050 -0.120 0.000 0.831 31 N CB 1.539 39.709 38.487 -0.529 0.000 1.379 31 N HN 0.002 nan 8.380 nan 0.000 0.536 32 D N 1.169 121.595 120.400 0.043 0.000 2.325 32 D HA 0.038 4.678 4.640 -0.000 0.000 0.225 32 D C -0.395 175.960 176.300 0.091 0.000 1.096 32 D CA -0.110 53.938 54.000 0.079 0.000 0.844 32 D CB 0.080 40.905 40.800 0.043 0.000 0.925 32 D HN 0.643 nan 8.370 nan 0.000 0.513 33 D N -0.273 120.190 120.400 0.105 0.000 2.488 33 D HA -0.107 4.533 4.640 -0.000 0.000 0.238 33 D C 1.443 177.829 176.300 0.143 0.000 1.138 33 D CA -0.197 53.877 54.000 0.123 0.000 0.873 33 D CB 0.683 41.566 40.800 0.138 0.000 1.183 33 D HN -0.058 nan 8.370 nan 0.000 0.458 34 L N 4.536 125.802 121.223 0.071 0.000 1.989 34 L HA -0.195 4.144 4.340 -0.000 0.000 0.211 34 L C 1.637 178.435 176.870 -0.120 0.000 1.071 34 L CA 2.056 56.862 54.840 -0.056 0.000 0.749 34 L CB -0.950 41.009 42.059 -0.167 0.000 0.890 34 L HN 0.680 nan 8.230 nan 0.000 0.431 35 H N -2.115 116.998 119.070 0.073 0.000 2.421 35 H HA -0.162 4.393 4.556 -0.000 0.000 0.298 35 H C 1.758 177.131 175.328 0.074 0.000 1.087 35 H CA 2.096 58.180 56.048 0.060 0.000 1.330 35 H CB -0.371 29.426 29.762 0.058 0.000 1.388 35 H HN 0.449 nan 8.280 nan 0.000 0.526 36 F N 1.443 121.448 119.950 0.091 0.000 2.146 36 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 36 F C 2.133 177.945 175.800 0.021 0.000 1.096 36 F CA 1.101 59.132 58.000 0.051 0.000 1.275 36 F CB -0.013 39.011 39.000 0.040 0.000 1.008 36 F HN 0.035 nan 8.300 nan 0.000 0.480 37 Q N 0.554 120.363 119.800 0.015 0.000 2.124 37 Q HA -0.165 4.174 4.340 -0.000 0.000 0.202 37 Q C 2.495 178.406 176.000 -0.149 0.000 0.977 37 Q CA 1.953 57.708 55.803 -0.080 0.000 0.850 37 Q CB -0.498 28.250 28.738 0.017 0.000 0.901 37 Q HN 0.525 nan 8.270 nan 0.000 0.429 38 I N 0.318 120.816 120.570 -0.119 0.000 2.142 38 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 38 I C 2.545 178.587 176.117 -0.124 0.000 1.078 38 I CA 1.160 62.396 61.300 -0.107 0.000 1.343 38 I CB -0.235 37.708 38.000 -0.095 0.000 1.046 38 I HN 0.143 nan 8.210 nan 0.000 0.405 39 R N 0.802 121.216 120.500 -0.143 0.000 2.083 39 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 39 R C 2.459 178.618 176.300 -0.235 0.000 1.137 39 R CA 1.566 57.573 56.100 -0.155 0.000 0.951 39 R CB -0.627 29.595 30.300 -0.131 0.000 0.851 39 R HN 0.377 nan 8.270 nan 0.000 0.434 40 A N 0.649 123.214 122.820 -0.424 0.000 1.908 40 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 40 A C 2.218 179.677 177.584 -0.208 0.000 1.181 40 A CA 2.073 53.862 52.037 -0.415 0.000 0.627 40 A CB -0.881 17.730 19.000 -0.648 0.000 0.818 40 A HN 0.308 nan 8.150 nan 0.000 0.445 41 T N -0.441 114.013 114.554 -0.168 0.000 2.708 41 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 41 T C 1.885 176.539 174.700 -0.077 0.000 1.037 41 T CA 1.527 63.569 62.100 -0.098 0.000 1.146 41 T CB -0.477 68.344 68.868 -0.079 0.000 0.865 41 T HN 0.148 nan 8.240 nan 0.000 0.435 42 V N 1.328 121.194 119.914 -0.081 0.000 2.287 42 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 42 V C 2.375 178.437 176.094 -0.053 0.000 1.053 42 V CA 1.618 63.883 62.300 -0.058 0.000 1.027 42 V CB -0.537 31.253 31.823 -0.055 0.000 0.646 42 V HN 0.482 nan 8.190 nan 0.000 0.447 43 I N -0.422 120.108 120.570 -0.067 0.000 2.353 43 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 43 I C 2.520 178.613 176.117 -0.039 0.000 1.119 43 I CA 1.574 62.843 61.300 -0.051 0.000 1.417 43 I CB -0.381 37.584 38.000 -0.059 0.000 1.078 43 I HN 0.271 nan 8.210 nan 0.000 0.421 44 K N 1.249 121.619 120.400 -0.049 0.000 2.063 44 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 44 K C 2.060 178.648 176.600 -0.020 0.000 1.048 44 K CA 1.803 58.072 56.287 -0.030 0.000 0.928 44 K CB -0.016 32.463 32.500 -0.035 0.000 0.713 44 K HN 0.054 nan 8.250 nan 0.000 0.442 45 E N 0.770 120.953 120.200 -0.027 0.000 2.085 45 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 45 E C 1.987 178.576 176.600 -0.017 0.000 0.994 45 E CA 1.861 58.248 56.400 -0.021 0.000 0.801 45 E CB 0.031 29.715 29.700 -0.026 0.000 0.743 45 E HN 0.419 nan 8.360 nan 0.000 0.453 46 Q N -0.748 119.040 119.800 -0.020 0.000 2.079 46 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 46 Q C 2.140 178.134 176.000 -0.010 0.000 0.974 46 Q CA 1.122 56.914 55.803 -0.019 0.000 0.840 46 Q CB -0.018 28.708 28.738 -0.020 0.000 0.898 46 Q HN 0.075 nan 8.270 nan 0.000 0.430 47 R N 0.481 120.981 120.500 -0.002 0.000 2.115 47 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 47 R C 2.035 178.348 176.300 0.022 0.000 1.100 47 R CA 1.227 57.336 56.100 0.015 0.000 0.980 47 R CB -1.079 29.232 30.300 0.020 0.000 0.875 47 R HN 0.271 nan 8.270 nan 0.000 0.445 48 A N 1.129 123.957 122.820 0.013 0.000 1.930 48 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 48 A C 2.158 179.750 177.584 0.014 0.000 1.175 48 A CA 1.603 53.651 52.037 0.018 0.000 0.627 48 A CB -0.293 18.714 19.000 0.011 0.000 0.815 48 A HN 0.271 nan 8.150 nan 0.000 0.443 49 E N 0.278 120.478 120.200 0.001 0.000 2.072 49 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 49 E C 1.791 178.383 176.600 -0.013 0.000 0.985 49 E CA 1.187 57.584 56.400 -0.006 0.000 0.801 49 E CB -0.412 29.276 29.700 -0.019 0.000 0.750 49 E HN 0.594 nan 8.360 nan 0.000 0.452 50 L N -0.188 121.016 121.223 -0.032 0.000 2.056 50 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 50 L C 2.509 179.317 176.870 -0.103 0.000 1.078 50 L CA 1.090 55.868 54.840 -0.104 0.000 0.749 50 L CB -0.584 41.445 42.059 -0.050 0.000 0.901 50 L HN 0.211 nan 8.230 nan 0.000 0.433 51 A N 0.195 123.043 122.820 0.046 0.000 1.902 51 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 51 A C 2.333 179.966 177.584 0.082 0.000 1.181 51 A CA 1.779 53.889 52.037 0.121 0.000 0.623 51 A CB -0.373 18.685 19.000 0.096 0.000 0.818 51 A HN 0.312 nan 8.150 nan 0.000 0.443 52 K N -1.518 118.910 120.400 0.046 0.000 2.063 52 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 52 K C 2.098 178.727 176.600 0.048 0.000 1.048 52 K CA 1.720 58.030 56.287 0.039 0.000 0.928 52 K CB -0.360 32.154 32.500 0.024 0.000 0.713 52 K HN 0.745 nan 8.250 nan 0.000 0.442 53 H N 0.672 119.700 119.070 -0.069 0.000 2.319 53 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 53 H C 2.007 177.324 175.328 -0.019 0.000 1.092 53 H CA 1.900 57.900 56.048 -0.080 0.000 1.302 53 H CB -0.029 29.619 29.762 -0.190 0.000 1.373 53 H HN 0.261 nan 8.280 nan 0.000 0.497 54 H N 0.001 119.073 119.070 0.003 0.000 2.352 54 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 54 H C 2.606 177.914 175.328 -0.034 0.000 1.097 54 H CA 1.569 57.588 56.048 -0.049 0.000 1.311 54 H CB -0.386 29.375 29.762 -0.003 0.000 1.377 54 H HN 0.377 nan 8.280 nan 0.000 0.504 55 L N 0.355 121.652 121.223 0.124 0.000 2.093 55 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 55 L C 2.126 179.097 176.870 0.168 0.000 1.085 55 L CA 0.948 55.863 54.840 0.125 0.000 0.755 55 L CB -0.243 41.872 42.059 0.092 0.000 0.904 55 L HN 0.104 nan 8.230 nan 0.000 0.435 56 D N -0.186 120.277 120.400 0.106 0.000 2.144 56 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 56 D C 2.330 178.784 176.300 0.256 0.000 0.984 56 D CA 1.052 55.166 54.000 0.192 0.000 0.834 56 D CB -0.168 40.696 40.800 0.107 0.000 0.955 56 D HN 0.087 nan 8.370 nan 0.000 0.465 57 V N 1.039 120.998 119.914 0.075 0.000 2.343 57 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 57 V C 2.624 178.846 176.094 0.213 0.000 1.051 57 V CA 1.084 63.453 62.300 0.114 0.000 1.036 57 V CB -0.418 31.426 31.823 0.035 0.000 0.654 57 V HN 0.200 nan 8.190 nan 0.000 0.451 58 L N -1.600 119.740 121.223 0.196 0.000 2.017 58 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 58 L C 2.332 179.406 176.870 0.339 0.000 1.073 58 L CA 2.247 57.158 54.840 0.118 0.000 0.745 58 L CB -0.614 41.489 42.059 0.074 0.000 0.894 58 L HN 0.532 nan 8.230 nan 0.000 0.432 59 W N 1.218 122.719 121.300 0.334 0.000 2.335 59 W HA -0.269 4.391 4.660 -0.000 0.000 0.311 59 W C 2.976 179.734 176.519 0.399 0.000 1.213 59 W CA 2.148 59.771 57.345 0.463 0.000 1.274 59 W CB -0.310 29.339 29.460 0.315 0.000 1.148 59 W HN 0.250 nan 8.180 nan 0.000 0.498 60 S N -1.051 114.770 115.700 0.201 0.000 2.406 60 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 60 S C 1.304 175.895 174.600 -0.015 0.000 1.030 60 S CA 1.451 59.608 58.200 -0.072 0.000 0.958 60 S CB -0.394 62.879 63.200 0.121 0.000 0.811 60 S HN 0.207 nan 8.310 nan 0.000 0.489 61 D N -0.402 120.043 120.400 0.075 0.000 2.490 61 D HA 0.171 4.811 4.640 -0.000 0.000 0.244 61 D C 1.559 177.820 176.300 -0.065 0.000 0.979 61 D CA 0.663 54.711 54.000 0.079 0.000 0.924 61 D CB -0.516 40.435 40.800 0.253 0.000 1.075 61 D HN 0.461 nan 8.370 nan 0.000 0.488 62 Y N 0.840 120.898 120.300 -0.403 0.000 2.153 62 Y HA 0.105 4.655 4.550 -0.000 0.000 0.289 62 Y C 0.200 175.842 175.900 -0.429 0.000 1.119 62 Y CA 0.456 58.079 58.100 -0.795 0.000 1.116 62 Y CB -0.286 37.348 38.460 -1.375 0.000 1.004 62 Y HN -0.288 nan 8.280 nan 0.000 0.501 63 F N 3.209 122.956 119.950 -0.338 0.000 2.578 63 F HA 0.183 4.710 4.527 -0.000 0.000 0.376 63 F C 0.391 175.983 175.800 -0.347 0.000 1.085 63 F CA -0.039 57.725 58.000 -0.392 0.000 1.260 63 F CB 0.245 38.977 39.000 -0.447 0.000 1.095 63 F HN -0.052 nan 8.300 nan 0.000 0.573 64 K N 4.409 124.701 120.400 -0.179 0.000 2.306 64 K HA 0.370 4.690 4.320 -0.000 0.000 0.236 64 K C -1.881 174.583 176.600 -0.226 0.000 1.013 64 K CA -1.935 54.179 56.287 -0.288 0.000 0.857 64 K CB 0.874 33.076 32.500 -0.496 0.000 1.214 64 K HN 0.068 nan 8.250 nan 0.000 0.449 65 P HA -0.125 nan 4.420 nan 0.000 0.216 65 P C -1.554 175.737 177.300 -0.016 0.000 1.154 65 P CA 1.732 64.895 63.100 0.105 0.000 0.865 65 P CB -0.559 31.163 31.700 0.037 0.000 0.789 66 P HA -0.169 nan 4.420 nan 0.000 0.216 66 P C 1.181 178.422 177.300 -0.099 0.000 1.150 66 P CA 1.524 64.525 63.100 -0.165 0.000 0.837 66 P CB -0.515 31.034 31.700 -0.252 0.000 0.786 67 H N -2.467 116.523 119.070 -0.133 0.000 2.357 67 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 67 H C 1.599 176.815 175.328 -0.187 0.000 1.082 67 H CA 0.779 56.728 56.048 -0.165 0.000 1.342 67 H CB -0.600 28.974 29.762 -0.313 0.000 1.389 67 H HN 0.091 nan 8.280 nan 0.000 0.511 68 F N 0.915 120.890 119.950 0.042 0.000 2.293 68 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 68 F C 2.480 178.284 175.800 0.006 0.000 1.086 68 F CA 1.087 59.052 58.000 -0.058 0.000 1.375 68 F CB -0.179 38.736 39.000 -0.141 0.000 1.045 68 F HN 0.161 nan 8.300 nan 0.000 0.516 69 E N 0.410 120.701 120.200 0.152 0.000 2.047 69 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 69 E C 2.141 178.742 176.600 0.002 0.000 0.987 69 E CA 1.811 58.255 56.400 0.073 0.000 0.799 69 E CB -0.398 29.323 29.700 0.034 0.000 0.752 69 E HN 0.149 nan 8.360 nan 0.000 0.449 70 S N -0.932 114.745 115.700 -0.039 0.000 2.402 70 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 70 S C -0.032 174.286 174.600 -0.469 0.000 1.021 70 S CA 0.870 58.924 58.200 -0.243 0.000 0.974 70 S CB -0.236 62.809 63.200 -0.258 0.000 0.800 70 S HN 0.302 nan 8.310 nan 0.000 0.484 71 Y N 1.239 121.535 120.300 -0.007 0.000 2.837 71 Y HA 0.323 4.873 4.550 -0.000 0.000 0.356 71 Y C -1.949 173.965 175.900 0.022 0.000 1.035 71 Y CA -2.521 55.570 58.100 -0.015 0.000 1.165 71 Y CB 0.795 39.207 38.460 -0.080 0.000 1.147 71 Y HN 0.089 nan 8.280 nan 0.000 0.628 72 P HA -0.243 nan 4.420 nan 0.000 0.222 72 P C 0.888 178.275 177.300 0.144 0.000 1.142 72 P CA 1.583 64.760 63.100 0.128 0.000 0.788 72 P CB 0.479 32.226 31.700 0.077 0.000 0.767 73 E N -0.350 119.934 120.200 0.140 0.000 2.479 73 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 73 E C 1.793 178.456 176.600 0.105 0.000 1.049 73 E CA -0.105 56.365 56.400 0.118 0.000 0.870 73 E CB -0.808 28.955 29.700 0.105 0.000 0.944 73 E HN 0.119 nan 8.360 nan 0.000 0.492 74 L N 1.965 123.251 121.223 0.106 0.000 2.012 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 74 L C 2.312 179.248 176.870 0.110 0.000 1.073 74 L CA 1.886 56.737 54.840 0.019 0.000 0.748 74 L CB -0.836 41.140 42.059 -0.138 0.000 0.891 74 L HN 0.157 nan 8.230 nan 0.000 0.431 75 H N -0.902 118.320 119.070 0.253 0.000 2.289 75 H HA -0.152 4.404 4.556 -0.000 0.000 0.296 75 H C 2.106 177.435 175.328 0.001 0.000 1.091 75 H CA 2.128 58.284 56.048 0.180 0.000 1.274 75 H CB -0.747 29.062 29.762 0.077 0.000 1.364 75 H HN 0.369 nan 8.280 nan 0.000 0.490 76 T N 1.782 116.410 114.554 0.124 0.000 2.746 76 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 76 T C 2.238 176.886 174.700 -0.086 0.000 1.039 76 T CA 1.060 63.159 62.100 -0.001 0.000 1.142 76 T CB -0.471 68.407 68.868 0.016 0.000 0.866 76 T HN 0.077 nan 8.240 nan 0.000 0.444 77 L N 1.418 122.610 121.223 -0.052 0.000 2.012 77 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 77 L C 2.424 179.194 176.870 -0.167 0.000 1.073 77 L CA 1.637 56.411 54.840 -0.110 0.000 0.748 77 L CB -0.796 41.254 42.059 -0.016 0.000 0.891 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 V N 0.162 120.026 119.914 -0.083 0.000 2.358 78 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 78 V C 2.514 178.483 176.094 -0.209 0.000 1.047 78 V CA 1.972 64.219 62.300 -0.088 0.000 1.035 78 V CB -1.040 30.790 31.823 0.012 0.000 0.658 78 V HN 0.613 nan 8.190 nan 0.000 0.452 79 N N 0.238 118.785 118.700 -0.255 0.000 2.104 79 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 79 N C 1.908 177.263 175.510 -0.258 0.000 1.024 79 N CA 1.864 54.746 53.050 -0.280 0.000 0.853 79 N CB 0.022 38.361 38.487 -0.247 0.000 1.008 79 N HN 0.613 nan 8.380 nan 0.000 0.424 80 E N 0.260 120.260 120.200 -0.333 0.000 2.110 80 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 80 E C 2.003 178.307 176.600 -0.493 0.000 0.988 80 E CA 0.997 57.112 56.400 -0.475 0.000 0.804 80 E CB -0.091 29.125 29.700 -0.806 0.000 0.745 80 E HN 0.419 nan 8.360 nan 0.000 0.458 81 A N 1.038 123.592 122.820 -0.444 0.000 1.858 81 A HA -0.178 4.141 4.320 -0.000 0.000 0.216 81 A C 2.558 180.111 177.584 -0.052 0.000 1.190 81 A CA 1.841 53.791 52.037 -0.145 0.000 0.617 81 A CB -0.983 17.996 19.000 -0.034 0.000 0.827 81 A HN 0.242 nan 8.150 nan 0.000 0.443 82 V N -2.059 117.801 119.914 -0.091 0.000 2.427 82 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 82 V C 2.021 178.083 176.094 -0.053 0.000 1.051 82 V CA 2.325 64.589 62.300 -0.060 0.000 1.048 82 V CB -0.928 30.841 31.823 -0.090 0.000 0.666 82 V HN 0.482 nan 8.190 nan 0.000 0.456 83 K N 0.976 121.327 120.400 -0.083 0.000 2.148 83 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 83 K C 2.395 178.989 176.600 -0.009 0.000 1.050 83 K CA 1.375 57.629 56.287 -0.055 0.000 0.942 83 K CB -0.459 31.996 32.500 -0.076 0.000 0.724 83 K HN 0.597 nan 8.250 nan 0.000 0.446 84 A N 1.080 123.911 122.820 0.017 0.000 1.930 84 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 84 A C 2.019 179.640 177.584 0.062 0.000 1.175 84 A CA 1.141 53.233 52.037 0.091 0.000 0.627 84 A CB -0.449 18.689 19.000 0.229 0.000 0.815 84 A HN 0.158 nan 8.150 nan 0.000 0.443 85 L N -0.615 120.634 121.223 0.042 0.000 2.109 85 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 85 L C 2.760 179.640 176.870 0.017 0.000 1.086 85 L CA 1.246 56.106 54.840 0.033 0.000 0.760 85 L CB -0.281 41.796 42.059 0.030 0.000 0.910 85 L HN 0.300 nan 8.230 nan 0.000 0.437 86 S N -0.066 115.638 115.700 0.006 0.000 2.383 86 S HA -0.132 4.338 4.470 -0.000 0.000 0.227 86 S C 2.184 176.787 174.600 0.005 0.000 1.026 86 S CA 1.117 59.317 58.200 -0.001 0.000 0.981 86 S CB -0.215 62.979 63.200 -0.011 0.000 0.818 86 S HN 0.492 nan 8.310 nan 0.000 0.472 87 A N 1.493 124.321 122.820 0.012 0.000 1.930 87 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 87 A C 2.322 179.915 177.584 0.016 0.000 1.175 87 A CA 1.537 53.584 52.037 0.015 0.000 0.627 87 A CB -0.932 18.084 19.000 0.026 0.000 0.815 87 A HN 0.502 nan 8.150 nan 0.000 0.443 88 A N -0.164 122.668 122.820 0.021 0.000 1.930 88 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 88 A C 2.082 179.671 177.584 0.009 0.000 1.175 88 A CA 1.700 53.748 52.037 0.018 0.000 0.627 88 A CB -0.378 18.636 19.000 0.025 0.000 0.815 88 A HN 0.535 nan 8.150 nan 0.000 0.443 89 K N -0.351 120.052 120.400 0.006 0.000 2.057 89 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 89 K C 1.793 178.390 176.600 -0.005 0.000 1.049 89 K CA 1.193 57.479 56.287 -0.002 0.000 0.931 89 K CB -0.252 32.245 32.500 -0.004 0.000 0.714 89 K HN 0.417 nan 8.250 nan 0.000 0.440 90 A N 0.732 123.551 122.820 -0.002 0.000 2.276 90 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 90 A C 0.460 178.043 177.584 -0.001 0.000 1.230 90 A CA 0.111 52.146 52.037 -0.003 0.000 0.844 90 A CB 0.075 19.074 19.000 -0.002 0.000 0.860 90 A HN 0.134 nan 8.150 nan 0.000 0.486 91 S N -1.755 113.946 115.700 0.002 0.000 2.564 91 S HA 0.445 4.915 4.470 -0.000 0.000 0.274 91 S C 0.659 175.263 174.600 0.006 0.000 1.124 91 S CA 0.324 58.527 58.200 0.005 0.000 0.869 91 S CB 1.406 64.611 63.200 0.009 0.000 1.105 91 S HN 0.533 nan 8.310 nan 0.000 0.472 92 T N -0.681 113.879 114.554 0.009 0.000 3.069 92 T HA 0.244 4.594 4.350 -0.000 0.000 0.252 92 T C 0.096 174.808 174.700 0.020 0.000 1.053 92 T CA -0.135 61.974 62.100 0.015 0.000 0.964 92 T CB -0.179 68.701 68.868 0.020 0.000 1.005 92 T HN 0.483 nan 8.240 nan 0.000 0.532 93 D N 2.934 123.344 120.400 0.016 0.000 2.339 93 D HA 0.220 4.860 4.640 -0.000 0.000 0.256 93 D C -1.699 174.610 176.300 0.016 0.000 1.214 93 D CA -2.363 51.647 54.000 0.016 0.000 0.877 93 D CB 1.917 42.725 40.800 0.012 0.000 1.111 93 D HN 0.021 nan 8.370 nan 0.000 0.478 94 P HA -0.113 nan 4.420 nan 0.000 0.221 94 P C 0.915 178.222 177.300 0.010 0.000 1.145 94 P CA 1.025 64.135 63.100 0.016 0.000 0.795 94 P CB 0.213 31.924 31.700 0.017 0.000 0.775 95 A N -0.214 122.611 122.820 0.007 0.000 1.972 95 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 95 A C 2.256 179.842 177.584 0.002 0.000 1.169 95 A CA 2.434 54.472 52.037 0.001 0.000 0.635 95 A CB -1.925 17.075 19.000 -0.000 0.000 0.810 95 A HN 0.357 nan 8.150 nan 0.000 0.446 96 T N -2.880 111.680 114.554 0.011 0.000 2.821 96 T HA 0.042 4.391 4.350 -0.000 0.000 0.267 96 T C 1.922 176.635 174.700 0.023 0.000 1.046 96 T CA 1.541 63.652 62.100 0.018 0.000 1.139 96 T CB -0.891 67.990 68.868 0.021 0.000 0.871 96 T HN 0.384 nan 8.240 nan 0.000 0.454 97 G N 0.896 109.707 108.800 0.020 0.000 2.418 97 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 97 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 97 G C 1.655 176.566 174.900 0.018 0.000 1.158 97 G CA 0.952 46.065 45.100 0.023 0.000 0.771 97 G HN 0.534 nan 8.290 nan 0.000 0.545 98 Q N 0.569 120.372 119.800 0.005 0.000 2.124 98 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 98 Q C 2.366 178.346 176.000 -0.032 0.000 0.977 98 Q CA 1.786 57.582 55.803 -0.010 0.000 0.850 98 Q CB -0.315 28.413 28.738 -0.017 0.000 0.901 98 Q HN 0.545 nan 8.270 nan 0.000 0.429 99 K N -0.901 119.479 120.400 -0.034 0.000 2.057 99 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 99 K C 1.839 178.416 176.600 -0.038 0.000 1.049 99 K CA 1.214 57.449 56.287 -0.087 0.000 0.931 99 K CB -0.266 32.212 32.500 -0.036 0.000 0.714 99 K HN 0.259 nan 8.250 nan 0.000 0.440 100 A N 1.194 124.053 122.820 0.065 0.000 1.902 100 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 100 A C 2.097 179.744 177.584 0.104 0.000 1.181 100 A CA 1.240 53.361 52.037 0.139 0.000 0.623 100 A CB -0.601 18.458 19.000 0.098 0.000 0.818 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 L N -0.384 120.866 121.223 0.046 0.000 2.083 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 101 L C 2.090 178.971 176.870 0.018 0.000 1.083 101 L CA 1.423 56.284 54.840 0.034 0.000 0.752 101 L CB -0.623 41.446 42.059 0.016 0.000 0.899 101 L HN 0.339 nan 8.230 nan 0.000 0.433 102 D N -0.781 119.594 120.400 -0.041 0.000 2.097 102 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 102 D C 2.083 178.351 176.300 -0.054 0.000 0.989 102 D CA 1.494 55.438 54.000 -0.094 0.000 0.827 102 D CB -0.249 40.426 40.800 -0.208 0.000 0.966 102 D HN 0.275 nan 8.370 nan 0.000 0.456 103 Y N 0.992 121.304 120.300 0.020 0.000 2.200 103 Y HA -0.034 4.515 4.550 -0.000 0.000 0.290 103 Y C 2.475 178.390 175.900 0.026 0.000 1.137 103 Y CA 0.204 58.316 58.100 0.020 0.000 1.163 103 Y CB -0.576 37.894 38.460 0.016 0.000 0.988 103 Y HN -0.027 nan 8.280 nan 0.000 0.518 104 I N -0.586 120.094 120.570 0.183 0.000 2.208 104 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 104 I C 2.552 178.726 176.117 0.095 0.000 1.097 104 I CA 1.217 62.587 61.300 0.117 0.000 1.363 104 I CB -0.630 37.419 38.000 0.083 0.000 1.051 104 I HN 0.176 nan 8.210 nan 0.000 0.413 105 A N 0.161 123.029 122.820 0.081 0.000 1.940 105 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 105 A C 2.252 179.889 177.584 0.089 0.000 1.176 105 A CA 1.670 53.751 52.037 0.073 0.000 0.631 105 A CB -0.589 18.439 19.000 0.046 0.000 0.814 105 A HN 0.490 nan 8.150 nan 0.000 0.446 106 Q N -0.832 119.025 119.800 0.095 0.000 2.119 106 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 106 Q C 1.976 178.024 176.000 0.080 0.000 0.972 106 Q CA 1.336 57.195 55.803 0.093 0.000 0.847 106 Q CB -0.237 28.575 28.738 0.123 0.000 0.903 106 Q HN 0.759 nan 8.270 nan 0.000 0.433 107 I N 0.505 121.133 120.570 0.098 0.000 2.353 107 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 107 I C 1.944 178.145 176.117 0.141 0.000 1.119 107 I CA 1.162 62.522 61.300 0.101 0.000 1.417 107 I CB -0.139 37.938 38.000 0.128 0.000 1.078 107 I HN 0.186 nan 8.210 nan 0.000 0.421 108 D N 1.123 121.599 120.400 0.127 0.000 2.104 108 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 108 D C 2.211 178.681 176.300 0.283 0.000 0.994 108 D CA 1.523 55.627 54.000 0.174 0.000 0.830 108 D CB 0.023 40.927 40.800 0.173 0.000 0.959 108 D HN 0.119 nan 8.370 nan 0.000 0.452 109 K N 0.046 120.567 120.400 0.202 0.000 2.032 109 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 109 K C 2.240 178.904 176.600 0.107 0.000 1.048 109 K CA 1.383 57.780 56.287 0.183 0.000 0.927 109 K CB -0.237 32.330 32.500 0.112 0.000 0.712 109 K HN 0.239 nan 8.250 nan 0.000 0.441 110 I N 0.599 121.156 120.570 -0.021 0.000 2.226 110 I HA -0.252 3.917 4.170 -0.000 0.000 0.245 110 I C 2.274 178.322 176.117 -0.114 0.000 1.100 110 I CA 1.068 62.201 61.300 -0.278 0.000 1.374 110 I CB -0.331 37.352 38.000 -0.528 0.000 1.057 110 I HN 0.211 nan 8.210 nan 0.000 0.413 111 F N 0.981 120.880 119.950 -0.085 0.000 2.069 111 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 111 F C 2.091 177.637 175.800 -0.423 0.000 1.113 111 F CA 1.710 59.548 58.000 -0.269 0.000 1.214 111 F CB -0.559 38.123 39.000 -0.530 0.000 0.978 111 F HN -0.011 nan 8.300 nan 0.000 0.474 112 W N 0.968 122.237 121.300 -0.052 0.000 2.402 112 W HA -0.076 4.584 4.660 0.000 0.000 0.286 112 W C 2.411 178.841 176.519 -0.149 0.000 1.221 112 W CA 1.219 58.476 57.345 -0.145 0.000 1.257 112 W CB -0.449 29.028 29.460 0.028 0.000 1.120 112 W HN 0.063 nan 8.180 nan 0.000 0.551 113 E N -0.434 119.819 120.200 0.088 0.000 2.077 113 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 113 E C 2.163 178.775 176.600 0.020 0.000 0.989 113 E CA 2.039 58.490 56.400 0.086 0.000 0.800 113 E CB -0.527 29.256 29.700 0.138 0.000 0.746 113 E HN 0.287 nan 8.360 nan 0.000 0.452 114 T N -0.665 113.819 114.554 -0.116 0.000 3.035 114 T HA -0.019 4.331 4.350 -0.000 0.000 0.268 114 T C 1.602 176.192 174.700 -0.183 0.000 1.109 114 T CA 0.505 62.501 62.100 -0.173 0.000 1.119 114 T CB 0.084 68.656 68.868 -0.493 0.000 0.900 114 T HN -0.095 nan 8.240 nan 0.000 0.503 115 K N 1.161 121.400 120.400 -0.268 0.000 2.366 115 K HA 0.150 4.469 4.320 -0.000 0.000 0.198 115 K C 0.594 177.185 176.600 -0.015 0.000 1.044 115 K CA 0.389 56.558 56.287 -0.196 0.000 0.973 115 K CB 0.106 32.415 32.500 -0.319 0.000 0.767 115 K HN 0.515 nan 8.250 nan 0.000 0.475 116 K N 1.308 121.719 120.400 0.020 0.000 2.276 116 K HA 0.319 4.639 4.320 -0.000 0.000 0.283 116 K C 0.215 176.842 176.600 0.045 0.000 1.044 116 K CA 0.013 56.331 56.287 0.051 0.000 0.944 116 K CB 1.016 33.556 32.500 0.066 0.000 1.012 116 K HN 0.099 nan 8.250 nan 0.000 0.472 117 A N 0.000 122.845 122.820 0.041 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.058 52.037 0.035 0.000 0.836 117 A CB 0.000 19.019 19.000 0.032 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486