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 3g4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVFD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.264 175.328 -0.106 0.000 0.993 1 H CA 0.000 55.663 56.048 -0.641 0.000 1.023 1 H CB 0.000 29.427 29.762 -0.559 0.000 1.292 2 C N 0.035 119.325 119.300 -0.017 0.000 2.906 2 C HA 0.448 4.906 4.460 -0.003 0.000 0.274 2 C C 0.891 175.903 174.990 0.037 0.000 1.257 2 C CA 0.421 59.381 59.018 -0.096 0.000 1.695 2 C CB 0.090 27.792 27.740 -0.063 0.000 1.958 2 C HN 0.546 nan 8.230 nan 0.000 0.619 3 D N -0.663 119.801 120.400 0.108 0.000 3.099 3 D HA -0.164 4.474 4.640 -0.003 0.000 0.213 3 D C 0.662 177.018 176.300 0.092 0.000 1.121 3 D CA 0.901 54.977 54.000 0.126 0.000 0.951 3 D CB -1.372 39.489 40.800 0.101 0.000 1.102 3 D HN 0.503 nan 8.370 nan 0.000 0.423 4 L N 0.905 122.176 121.223 0.081 0.000 1.989 4 L HA 0.068 4.406 4.340 -0.003 0.000 0.211 4 L C -1.045 175.862 176.870 0.062 0.000 1.071 4 L CA 1.786 56.663 54.840 0.061 0.000 0.749 4 L CB -1.360 40.729 42.059 0.051 0.000 0.890 4 L HN 0.190 nan 8.230 nan 0.000 0.431 5 P HA 0.152 nan 4.420 nan 0.000 0.281 5 P C 0.263 177.613 177.300 0.083 0.000 1.249 5 P CA -0.087 63.082 63.100 0.115 0.000 0.810 5 P CB 1.199 32.986 31.700 0.145 0.000 1.008 6 C N -1.867 117.473 119.300 0.065 0.000 3.065 6 C HA 0.549 5.007 4.460 -0.003 0.000 0.285 6 C C 1.559 176.551 174.990 0.003 0.000 1.257 6 C CA 0.395 59.422 59.018 0.014 0.000 1.691 6 C CB -1.077 26.653 27.740 -0.017 0.000 2.089 6 C HN 0.803 nan 8.230 nan 0.000 0.630 7 G N 1.367 110.214 108.800 0.078 0.000 2.166 7 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.260 7 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.260 7 G C -0.084 174.847 174.900 0.053 0.000 0.986 7 G CA 0.527 45.733 45.100 0.175 0.000 0.683 7 G HN 1.002 nan 8.290 nan 0.000 0.527 8 V N 0.600 120.342 119.914 -0.287 0.000 2.318 8 V HA 0.719 4.837 4.120 -0.003 0.000 0.271 8 V C -0.140 175.541 176.094 -0.689 0.000 1.030 8 V CA -0.373 61.694 62.300 -0.388 0.000 0.844 8 V CB 0.488 32.022 31.823 -0.480 0.000 1.015 8 V HN 0.234 nan 8.190 nan 0.000 0.460 9 F N 2.488 122.357 119.950 -0.135 0.000 2.576 9 F HA 0.720 5.245 4.527 -0.004 0.000 0.313 9 F C -0.260 175.333 175.800 -0.345 0.000 1.078 9 F CA -0.661 57.216 58.000 -0.204 0.000 0.921 9 F CB 2.392 41.272 39.000 -0.200 0.000 1.232 9 F HN 0.379 nan 8.300 nan 0.000 0.459 10 D N 2.485 122.667 120.400 -0.363 0.000 2.804 10 D HA 0.280 4.918 4.640 -0.003 0.000 0.209 10 D C -2.446 173.508 176.300 -0.577 0.000 1.314 10 D CA -1.785 51.855 54.000 -0.600 0.000 0.894 10 D CB 2.682 43.382 40.800 -0.167 0.000 1.615 10 D HN 0.052 nan 8.370 nan 0.000 0.571 11 P HA 0.025 nan 4.420 nan 0.000 0.231 11 P C 1.053 178.240 177.300 -0.189 0.000 1.158 11 P CA 0.770 63.620 63.100 -0.417 0.000 0.763 11 P CB 0.250 31.715 31.700 -0.392 0.000 0.805 12 A N -0.045 122.692 122.820 -0.138 0.000 1.986 12 A HA -0.290 4.028 4.320 -0.003 0.000 0.220 12 A C 2.178 179.697 177.584 -0.108 0.000 1.171 12 A CA 1.578 53.577 52.037 -0.063 0.000 0.640 12 A CB -1.000 17.989 19.000 -0.017 0.000 0.811 12 A HN 0.259 nan 8.150 nan 0.000 0.451 13 Q N -0.690 118.983 119.800 -0.211 0.000 2.046 13 Q HA -0.094 4.244 4.340 -0.003 0.000 0.200 13 Q C 2.523 178.369 176.000 -0.256 0.000 0.975 13 Q CA 1.370 56.947 55.803 -0.376 0.000 0.836 13 Q CB -0.417 27.858 28.738 -0.772 0.000 0.896 13 Q HN 0.676 nan 8.270 nan 0.000 0.428 14 A N 1.647 124.393 122.820 -0.124 0.000 1.883 14 A HA -0.245 4.073 4.320 -0.003 0.000 0.217 14 A C 2.106 179.725 177.584 0.059 0.000 1.186 14 A CA 1.665 53.756 52.037 0.090 0.000 0.624 14 A CB -0.636 18.416 19.000 0.088 0.000 0.822 14 A HN 0.263 nan 8.150 nan 0.000 0.444 15 R N -0.506 120.002 120.500 0.013 0.000 2.080 15 R HA -0.154 4.184 4.340 -0.003 0.000 0.236 15 R C 2.118 178.434 176.300 0.026 0.000 1.137 15 R CA 1.984 58.098 56.100 0.023 0.000 0.943 15 R CB -0.463 29.846 30.300 0.015 0.000 0.846 15 R HN 0.547 nan 8.270 nan 0.000 0.431 16 I N 1.073 121.651 120.570 0.013 0.000 2.286 16 I HA -0.248 3.920 4.170 -0.003 0.000 0.248 16 I C 1.707 177.848 176.117 0.040 0.000 1.115 16 I CA 1.568 62.880 61.300 0.020 0.000 1.392 16 I CB -0.030 37.975 38.000 0.007 0.000 1.065 16 I HN 0.254 nan 8.210 nan 0.000 0.418 17 E N 0.989 121.230 120.200 0.068 0.000 2.072 17 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 17 E C 2.250 178.887 176.600 0.062 0.000 0.985 17 E CA 1.356 57.807 56.400 0.085 0.000 0.801 17 E CB -0.498 29.293 29.700 0.150 0.000 0.750 17 E HN 0.638 nan 8.360 nan 0.000 0.452 18 A N 1.287 124.145 122.820 0.062 0.000 1.969 18 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 18 A C 2.040 179.646 177.584 0.037 0.000 1.169 18 A CA 1.341 53.407 52.037 0.049 0.000 0.635 18 A CB -0.381 18.653 19.000 0.056 0.000 0.810 18 A HN 0.197 nan 8.150 nan 0.000 0.445 19 E N -0.187 120.033 120.200 0.033 0.000 2.077 19 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 19 E C 2.293 178.908 176.600 0.024 0.000 0.989 19 E CA 1.335 57.751 56.400 0.026 0.000 0.800 19 E CB -0.126 29.588 29.700 0.023 0.000 0.746 19 E HN 0.577 nan 8.360 nan 0.000 0.452 20 S N 0.237 115.953 115.700 0.026 0.000 2.370 20 S HA -0.152 4.316 4.470 -0.003 0.000 0.226 20 S C 2.153 176.762 174.600 0.015 0.000 1.033 20 S CA 0.914 59.126 58.200 0.021 0.000 1.011 20 S CB -0.187 63.026 63.200 0.021 0.000 0.852 20 S HN 0.067 nan 8.310 nan 0.000 0.457 21 V N 1.941 121.866 119.914 0.018 0.000 2.255 21 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 21 V C 2.438 178.539 176.094 0.012 0.000 1.051 21 V CA 1.979 64.286 62.300 0.011 0.000 1.018 21 V CB -0.525 31.308 31.823 0.017 0.000 0.641 21 V HN 0.450 nan 8.190 nan 0.000 0.445 22 K N -0.061 120.350 120.400 0.018 0.000 2.057 22 K HA -0.163 4.155 4.320 -0.003 0.000 0.207 22 K C 2.174 178.786 176.600 0.020 0.000 1.049 22 K CA 1.504 57.802 56.287 0.019 0.000 0.931 22 K CB -0.301 32.211 32.500 0.019 0.000 0.714 22 K HN 0.435 nan 8.250 nan 0.000 0.440 23 A N 0.603 123.436 122.820 0.022 0.000 1.933 23 A HA -0.094 4.224 4.320 -0.003 0.000 0.218 23 A C 2.193 179.798 177.584 0.034 0.000 1.175 23 A CA 1.462 53.516 52.037 0.028 0.000 0.628 23 A CB -0.512 18.505 19.000 0.028 0.000 0.814 23 A HN 0.171 nan 8.150 nan 0.000 0.444 24 V N -0.029 119.896 119.914 0.019 0.000 2.343 24 V HA -0.324 3.794 4.120 -0.003 0.000 0.247 24 V C 2.614 178.717 176.094 0.014 0.000 1.051 24 V CA 2.234 64.537 62.300 0.005 0.000 1.036 24 V CB -0.959 30.842 31.823 -0.037 0.000 0.654 24 V HN 0.645 nan 8.190 nan 0.000 0.451 25 Q N -0.208 119.599 119.800 0.012 0.000 2.096 25 Q HA -0.272 4.066 4.340 -0.003 0.000 0.204 25 Q C 2.279 178.302 176.000 0.038 0.000 0.982 25 Q CA 2.042 57.856 55.803 0.019 0.000 0.850 25 Q CB -0.219 28.528 28.738 0.014 0.000 0.901 25 Q HN 0.707 nan 8.270 nan 0.000 0.422 26 E N 0.412 120.636 120.200 0.041 0.000 2.077 26 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 26 E C 1.962 178.608 176.600 0.076 0.000 0.989 26 E CA 0.790 57.219 56.400 0.048 0.000 0.800 26 E CB 0.108 29.831 29.700 0.038 0.000 0.746 26 E HN 0.178 nan 8.360 nan 0.000 0.452 27 K N 0.425 120.892 120.400 0.112 0.000 2.057 27 K HA -0.091 4.227 4.320 -0.003 0.000 0.207 27 K C 2.072 178.847 176.600 0.292 0.000 1.049 27 K CA 1.089 57.499 56.287 0.205 0.000 0.931 27 K CB -0.262 32.437 32.500 0.331 0.000 0.714 27 K HN 0.260 nan 8.250 nan 0.000 0.440 28 M N 0.479 120.215 119.600 0.226 0.000 2.346 28 M HA -0.130 4.349 4.480 -0.003 0.000 0.263 28 M C 2.105 178.492 176.300 0.145 0.000 1.064 28 M CA 1.434 56.859 55.300 0.208 0.000 1.083 28 M CB -0.387 32.260 32.600 0.078 0.000 1.399 28 M HN 0.096 nan 8.290 nan 0.000 0.435 29 A N -0.169 122.710 122.820 0.099 0.000 2.169 29 A HA 0.208 4.526 4.320 -0.003 0.000 0.212 29 A C 2.147 179.758 177.584 0.045 0.000 1.153 29 A CA 1.123 53.196 52.037 0.060 0.000 0.756 29 A CB -0.636 18.389 19.000 0.041 0.000 0.813 29 A HN 0.525 nan 8.150 nan 0.000 0.471 30 G N -1.003 107.825 108.800 0.047 0.000 3.126 30 G HA2 0.232 4.190 3.960 -0.003 0.000 0.224 30 G HA3 0.232 4.190 3.960 -0.003 0.000 0.224 30 G C 0.098 174.960 174.900 -0.064 0.000 1.142 30 G CA 0.314 45.409 45.100 -0.008 0.000 0.759 30 G HN 0.405 nan 8.290 nan 0.000 0.550 31 N N 0.697 119.370 118.700 -0.044 0.000 2.655 31 N HA 0.067 4.805 4.740 -0.003 0.000 0.277 31 N C -0.454 175.080 175.510 0.039 0.000 1.177 31 N CA -0.523 52.455 53.050 -0.121 0.000 0.882 31 N CB 1.532 39.707 38.487 -0.519 0.000 1.481 31 N HN 0.024 nan 8.380 nan 0.000 0.547 32 D N 0.969 121.390 120.400 0.035 0.000 2.328 32 D HA -0.016 4.622 4.640 -0.003 0.000 0.226 32 D C -0.192 176.164 176.300 0.093 0.000 1.066 32 D CA -0.215 53.829 54.000 0.074 0.000 0.861 32 D CB -0.157 40.670 40.800 0.045 0.000 0.912 32 D HN 0.463 nan 8.370 nan 0.000 0.521 33 D N 1.465 121.926 120.400 0.101 0.000 2.531 33 D HA -0.032 4.606 4.640 -0.003 0.000 0.239 33 D C -1.470 174.933 176.300 0.172 0.000 1.144 33 D CA -1.265 52.813 54.000 0.130 0.000 0.869 33 D CB 1.446 42.333 40.800 0.145 0.000 1.160 33 D HN -0.053 nan 8.370 nan 0.000 0.484 34 P HA -0.156 nan 4.420 nan 0.000 0.218 34 P C 1.116 178.507 177.300 0.151 0.000 1.149 34 P CA 1.035 64.205 63.100 0.117 0.000 0.817 34 P CB -0.021 31.731 31.700 0.087 0.000 0.785 35 H N -1.553 117.563 119.070 0.077 0.000 2.321 35 H HA -0.134 4.420 4.556 -0.003 0.000 0.300 35 H C 1.923 177.304 175.328 0.088 0.000 1.087 35 H CA 1.208 57.297 56.048 0.069 0.000 1.319 35 H CB -0.560 29.245 29.762 0.071 0.000 1.379 35 H HN 0.034 nan 8.280 nan 0.000 0.501 36 F N 1.862 121.784 119.950 -0.047 0.000 2.095 36 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 36 F C 2.719 178.470 175.800 -0.081 0.000 1.104 36 F CA 1.467 59.407 58.000 -0.099 0.000 1.232 36 F CB -0.143 38.844 39.000 -0.022 0.000 0.987 36 F HN 0.167 nan 8.300 nan 0.000 0.475 37 Q N -0.108 119.704 119.800 0.021 0.000 2.112 37 Q HA -0.195 4.143 4.340 -0.003 0.000 0.206 37 Q C 2.212 178.122 176.000 -0.150 0.000 0.987 37 Q CA 2.372 58.138 55.803 -0.062 0.000 0.858 37 Q CB -1.139 27.624 28.738 0.043 0.000 0.905 37 Q HN 0.426 nan 8.270 nan 0.000 0.420 38 T N 0.958 115.442 114.554 -0.117 0.000 2.777 38 T HA -0.085 4.263 4.350 -0.003 0.000 0.266 38 T C 1.928 176.510 174.700 -0.196 0.000 1.040 38 T CA 1.060 63.090 62.100 -0.116 0.000 1.141 38 T CB -0.091 68.748 68.868 -0.048 0.000 0.868 38 T HN 0.285 nan 8.240 nan 0.000 0.444 39 R N 1.147 121.460 120.500 -0.312 0.000 2.073 39 R HA 0.015 4.353 4.340 -0.003 0.000 0.234 39 R C 2.869 178.973 176.300 -0.327 0.000 1.134 39 R CA 1.305 57.211 56.100 -0.324 0.000 0.952 39 R CB -0.583 29.482 30.300 -0.392 0.000 0.850 39 R HN 0.356 nan 8.270 nan 0.000 0.433 40 A N 0.666 123.192 122.820 -0.489 0.000 1.917 40 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 40 A C 2.206 179.654 177.584 -0.227 0.000 1.182 40 A CA 2.176 53.957 52.037 -0.427 0.000 0.633 40 A CB -0.957 17.702 19.000 -0.569 0.000 0.819 40 A HN 0.320 nan 8.150 nan 0.000 0.448 41 T N -0.432 114.009 114.554 -0.187 0.000 2.746 41 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 41 T C 1.880 176.524 174.700 -0.094 0.000 1.039 41 T CA 1.509 63.542 62.100 -0.111 0.000 1.142 41 T CB -0.492 68.326 68.868 -0.084 0.000 0.866 41 T HN 0.161 nan 8.240 nan 0.000 0.444 42 V N 1.357 121.209 119.914 -0.105 0.000 2.255 42 V HA -0.167 3.952 4.120 -0.003 0.000 0.247 42 V C 2.380 178.429 176.094 -0.075 0.000 1.051 42 V CA 1.644 63.895 62.300 -0.081 0.000 1.018 42 V CB -0.578 31.195 31.823 -0.083 0.000 0.641 42 V HN 0.475 nan 8.190 nan 0.000 0.445 43 I N -0.213 120.299 120.570 -0.096 0.000 2.252 43 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 43 I C 2.531 178.612 176.117 -0.059 0.000 1.102 43 I CA 1.818 63.072 61.300 -0.077 0.000 1.385 43 I CB -0.405 37.540 38.000 -0.093 0.000 1.064 43 I HN 0.281 nan 8.210 nan 0.000 0.414 44 K N 1.133 121.492 120.400 -0.067 0.000 2.097 44 K HA -0.254 4.064 4.320 -0.003 0.000 0.206 44 K C 2.050 178.631 176.600 -0.032 0.000 1.049 44 K CA 1.635 57.895 56.287 -0.045 0.000 0.933 44 K CB 0.009 32.480 32.500 -0.049 0.000 0.717 44 K HN 0.071 nan 8.250 nan 0.000 0.442 45 E N 0.877 121.054 120.200 -0.037 0.000 2.058 45 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 45 E C 2.026 178.611 176.600 -0.026 0.000 0.997 45 E CA 1.811 58.194 56.400 -0.029 0.000 0.801 45 E CB 0.034 29.715 29.700 -0.032 0.000 0.746 45 E HN 0.408 nan 8.360 nan 0.000 0.450 46 Q N -0.497 119.285 119.800 -0.030 0.000 2.020 46 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 46 Q C 2.271 178.259 176.000 -0.020 0.000 0.982 46 Q CA 1.253 57.039 55.803 -0.029 0.000 0.838 46 Q CB -0.126 28.593 28.738 -0.031 0.000 0.899 46 Q HN 0.095 nan 8.270 nan 0.000 0.423 47 R N 0.460 120.953 120.500 -0.012 0.000 2.081 47 R HA -0.070 4.268 4.340 -0.003 0.000 0.235 47 R C 2.150 178.458 176.300 0.014 0.000 1.131 47 R CA 1.375 57.479 56.100 0.006 0.000 0.960 47 R CB -0.957 29.349 30.300 0.009 0.000 0.856 47 R HN 0.300 nan 8.270 nan 0.000 0.436 48 A N 1.132 123.955 122.820 0.006 0.000 1.898 48 A HA -0.194 4.124 4.320 -0.003 0.000 0.216 48 A C 2.168 179.758 177.584 0.009 0.000 1.181 48 A CA 1.650 53.694 52.037 0.012 0.000 0.620 48 A CB -0.348 18.655 19.000 0.004 0.000 0.819 48 A HN 0.306 nan 8.150 nan 0.000 0.442 49 E N 0.276 120.473 120.200 -0.005 0.000 2.085 49 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 49 E C 1.789 178.379 176.600 -0.016 0.000 0.994 49 E CA 1.367 57.761 56.400 -0.010 0.000 0.801 49 E CB -0.404 29.282 29.700 -0.023 0.000 0.743 49 E HN 0.600 nan 8.360 nan 0.000 0.453 50 L N -0.259 120.943 121.223 -0.035 0.000 2.093 50 L HA -0.088 4.250 4.340 -0.003 0.000 0.208 50 L C 2.505 179.325 176.870 -0.083 0.000 1.085 50 L CA 0.936 55.716 54.840 -0.100 0.000 0.755 50 L CB -0.556 41.462 42.059 -0.068 0.000 0.904 50 L HN 0.236 nan 8.230 nan 0.000 0.435 51 A N 0.350 123.198 122.820 0.046 0.000 1.877 51 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 51 A C 2.319 179.952 177.584 0.083 0.000 1.186 51 A CA 1.762 53.871 52.037 0.119 0.000 0.620 51 A CB -0.361 18.696 19.000 0.094 0.000 0.822 51 A HN 0.309 nan 8.150 nan 0.000 0.443 52 K N -1.466 118.960 120.400 0.044 0.000 2.063 52 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 52 K C 2.083 178.710 176.600 0.046 0.000 1.048 52 K CA 1.746 58.054 56.287 0.035 0.000 0.928 52 K CB -0.370 32.142 32.500 0.020 0.000 0.713 52 K HN 0.774 nan 8.250 nan 0.000 0.442 53 H N 0.600 119.632 119.070 -0.063 0.000 2.321 53 H HA -0.130 4.424 4.556 -0.004 0.000 0.300 53 H C 2.005 177.324 175.328 -0.015 0.000 1.087 53 H CA 1.848 57.851 56.048 -0.076 0.000 1.319 53 H CB 0.008 29.664 29.762 -0.176 0.000 1.379 53 H HN 0.252 nan 8.280 nan 0.000 0.501 54 H N -0.691 118.395 119.070 0.026 0.000 2.387 54 H HA -0.099 4.456 4.556 -0.002 0.000 0.299 54 H C 2.595 177.924 175.328 0.001 0.000 1.099 54 H CA 1.489 57.534 56.048 -0.004 0.000 1.315 54 H CB -0.454 29.342 29.762 0.055 0.000 1.380 54 H HN 0.293 nan 8.280 nan 0.000 0.513 55 V N 0.037 120.033 119.914 0.137 0.000 2.307 55 V HA -0.201 3.917 4.120 -0.003 0.000 0.245 55 V C 2.697 178.883 176.094 0.153 0.000 1.045 55 V CA 1.794 64.167 62.300 0.122 0.000 1.024 55 V CB -0.603 31.264 31.823 0.073 0.000 0.651 55 V HN 0.365 nan 8.190 nan 0.000 0.449 56 S N -0.417 115.345 115.700 0.102 0.000 2.370 56 S HA -0.186 4.282 4.470 -0.003 0.000 0.226 56 S C 2.016 176.758 174.600 0.237 0.000 1.033 56 S CA 1.827 60.140 58.200 0.188 0.000 1.011 56 S CB -0.221 63.047 63.200 0.113 0.000 0.852 56 S HN 0.317 nan 8.310 nan 0.000 0.457 57 V N 2.044 121.996 119.914 0.064 0.000 2.287 57 V HA -0.183 3.935 4.120 -0.003 0.000 0.248 57 V C 2.356 178.585 176.094 0.225 0.000 1.053 57 V CA 1.939 64.303 62.300 0.107 0.000 1.027 57 V CB -0.665 31.154 31.823 -0.006 0.000 0.646 57 V HN 0.479 nan 8.190 nan 0.000 0.447 58 L N -1.605 119.750 121.223 0.220 0.000 2.042 58 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 58 L C 2.311 179.377 176.870 0.326 0.000 1.076 58 L CA 2.352 57.273 54.840 0.135 0.000 0.749 58 L CB -0.568 41.575 42.059 0.140 0.000 0.893 58 L HN 0.567 nan 8.230 nan 0.000 0.432 59 W N 0.698 122.190 121.300 0.319 0.000 2.388 59 W HA -0.189 4.469 4.660 -0.003 0.000 0.294 59 W C 2.852 179.613 176.519 0.404 0.000 1.212 59 W CA 1.602 59.239 57.345 0.487 0.000 1.271 59 W CB -0.198 29.456 29.460 0.324 0.000 1.126 59 W HN 0.237 nan 8.180 nan 0.000 0.535 60 S N -1.358 114.475 115.700 0.222 0.000 2.441 60 S HA -0.039 4.429 4.470 -0.003 0.000 0.224 60 S C 1.220 175.821 174.600 0.002 0.000 1.043 60 S CA 1.245 59.424 58.200 -0.036 0.000 0.948 60 S CB -0.320 62.902 63.200 0.036 0.000 0.810 60 S HN 0.114 nan 8.310 nan 0.000 0.504 61 D N -0.615 119.815 120.400 0.049 0.000 2.380 61 D HA 0.219 4.857 4.640 -0.003 0.000 0.212 61 D C 1.267 177.424 176.300 -0.238 0.000 1.021 61 D CA 0.387 54.416 54.000 0.050 0.000 0.884 61 D CB -0.118 40.870 40.800 0.314 0.000 1.001 61 D HN 0.492 nan 8.370 nan 0.000 0.506 62 Y N 0.318 120.204 120.300 -0.690 0.000 2.284 62 Y HA 0.239 4.787 4.550 -0.004 0.000 0.293 62 Y C 0.153 175.711 175.900 -0.570 0.000 1.140 62 Y CA 0.035 57.481 58.100 -1.090 0.000 1.153 62 Y CB -0.128 37.360 38.460 -1.619 0.000 1.114 62 Y HN -0.292 nan 8.280 nan 0.000 0.521 63 F N 2.949 122.692 119.950 -0.346 0.000 2.518 63 F HA 0.225 4.750 4.527 -0.004 0.000 0.359 63 F C 0.337 175.878 175.800 -0.432 0.000 1.118 63 F CA 0.328 58.074 58.000 -0.424 0.000 1.287 63 F CB 0.450 39.260 39.000 -0.318 0.000 1.132 63 F HN -0.080 nan 8.300 nan 0.000 0.587 64 K N 3.427 123.695 120.400 -0.219 0.000 2.395 64 K HA 0.313 4.631 4.320 -0.003 0.000 0.245 64 K C -2.014 174.331 176.600 -0.426 0.000 1.017 64 K CA -1.754 54.340 56.287 -0.323 0.000 0.852 64 K CB 1.741 34.031 32.500 -0.349 0.000 1.311 64 K HN 0.095 nan 8.250 nan 0.000 0.452 65 P HA -0.120 nan 4.420 nan 0.000 0.216 65 P C -1.827 175.423 177.300 -0.083 0.000 1.150 65 P CA 1.419 64.550 63.100 0.053 0.000 0.843 65 P CB -0.557 31.170 31.700 0.046 0.000 0.787 66 P HA -0.154 nan 4.420 nan 0.000 0.218 66 P C 1.412 178.589 177.300 -0.205 0.000 1.149 66 P CA 1.374 64.334 63.100 -0.233 0.000 0.817 66 P CB -0.493 31.016 31.700 -0.318 0.000 0.785 67 H N -1.641 117.317 119.070 -0.187 0.000 2.389 67 H HA -0.004 4.550 4.556 -0.004 0.000 0.299 67 H C 1.982 177.246 175.328 -0.106 0.000 1.081 67 H CA 1.058 57.024 56.048 -0.135 0.000 1.345 67 H CB -1.152 28.459 29.762 -0.252 0.000 1.393 67 H HN 0.274 nan 8.280 nan 0.000 0.520 68 F N 1.156 121.156 119.950 0.083 0.000 2.206 68 F HA -0.084 4.442 4.527 -0.002 0.000 0.298 68 F C 2.644 178.418 175.800 -0.043 0.000 1.090 68 F CA 0.370 58.333 58.000 -0.061 0.000 1.323 68 F CB 0.126 39.038 39.000 -0.147 0.000 1.028 68 F HN 0.086 nan 8.300 nan 0.000 0.492 69 E N 0.952 121.222 120.200 0.116 0.000 2.023 69 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 69 E C 2.153 178.733 176.600 -0.033 0.000 1.003 69 E CA 1.334 57.754 56.400 0.032 0.000 0.809 69 E CB -0.264 29.432 29.700 -0.007 0.000 0.755 69 E HN 0.329 nan 8.360 nan 0.000 0.449 70 K N -0.430 119.912 120.400 -0.097 0.000 2.147 70 K HA -0.133 4.185 4.320 -0.003 0.000 0.205 70 K C 0.111 176.397 176.600 -0.524 0.000 1.049 70 K CA 0.992 57.090 56.287 -0.314 0.000 0.936 70 K CB 0.090 32.357 32.500 -0.389 0.000 0.722 70 K HN 0.057 nan 8.250 nan 0.000 0.446 71 Y N 0.515 120.816 120.300 0.001 0.000 2.837 71 Y HA 0.245 4.793 4.550 -0.003 0.000 0.356 71 Y C -1.932 173.970 175.900 0.002 0.000 1.035 71 Y CA -2.298 55.797 58.100 -0.009 0.000 1.165 71 Y CB 1.396 39.823 38.460 -0.054 0.000 1.147 71 Y HN 0.112 nan 8.280 nan 0.000 0.628 72 P HA -0.195 nan 4.420 nan 0.000 0.225 72 P C 0.859 178.198 177.300 0.065 0.000 1.148 72 P CA 1.385 64.524 63.100 0.065 0.000 0.779 72 P CB 0.490 32.215 31.700 0.042 0.000 0.780 73 E N -0.173 120.078 120.200 0.084 0.000 2.465 73 E HA -0.012 4.336 4.350 -0.003 0.000 0.191 73 E C 1.652 178.285 176.600 0.055 0.000 1.053 73 E CA -0.101 56.340 56.400 0.069 0.000 0.869 73 E CB -0.870 28.874 29.700 0.073 0.000 0.977 73 E HN 0.153 nan 8.360 nan 0.000 0.483 74 L N 1.422 122.679 121.223 0.057 0.000 2.056 74 L HA -0.105 4.233 4.340 -0.003 0.000 0.207 74 L C 2.132 179.034 176.870 0.054 0.000 1.078 74 L CA 1.740 56.592 54.840 0.020 0.000 0.749 74 L CB -0.699 41.355 42.059 -0.009 0.000 0.901 74 L HN 0.079 nan 8.230 nan 0.000 0.433 75 H N -0.646 118.492 119.070 0.114 0.000 2.265 75 H HA -0.228 4.326 4.556 -0.002 0.000 0.295 75 H C 2.228 177.447 175.328 -0.180 0.000 1.084 75 H CA 2.053 58.108 56.048 0.012 0.000 1.261 75 H CB -0.471 29.308 29.762 0.027 0.000 1.360 75 H HN 0.370 nan 8.280 nan 0.000 0.487 76 Q N 0.642 120.458 119.800 0.027 0.000 2.084 76 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 76 Q C 2.425 178.344 176.000 -0.135 0.000 0.978 76 Q CA 1.016 56.779 55.803 -0.066 0.000 0.844 76 Q CB -0.676 28.051 28.738 -0.018 0.000 0.898 76 Q HN 0.333 nan 8.270 nan 0.000 0.426 77 L N -0.579 120.591 121.223 -0.088 0.000 2.013 77 L HA -0.154 4.184 4.340 -0.003 0.000 0.212 77 L C 2.079 178.823 176.870 -0.210 0.000 1.073 77 L CA 1.792 56.568 54.840 -0.105 0.000 0.753 77 L CB -0.914 41.134 42.059 -0.018 0.000 0.890 77 L HN 0.167 nan 8.230 nan 0.000 0.432 78 V N 0.168 119.938 119.914 -0.240 0.000 2.427 78 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 78 V C 2.533 178.382 176.094 -0.408 0.000 1.051 78 V CA 1.903 64.006 62.300 -0.328 0.000 1.048 78 V CB -0.944 30.576 31.823 -0.504 0.000 0.666 78 V HN 0.627 nan 8.190 nan 0.000 0.456 79 N N 0.212 118.647 118.700 -0.441 0.000 2.142 79 N HA -0.193 4.546 4.740 -0.003 0.000 0.186 79 N C 1.510 176.820 175.510 -0.332 0.000 1.023 79 N CA 1.702 54.523 53.050 -0.382 0.000 0.852 79 N CB -0.048 38.246 38.487 -0.322 0.000 0.998 79 N HN 0.433 nan 8.380 nan 0.000 0.424 80 D N -0.168 119.997 120.400 -0.392 0.000 2.144 80 D HA -0.086 4.552 4.640 -0.003 0.000 0.199 80 D C 1.699 177.570 176.300 -0.715 0.000 0.984 80 D CA 1.101 54.762 54.000 -0.565 0.000 0.834 80 D CB -0.577 39.779 40.800 -0.741 0.000 0.955 80 D HN 0.286 nan 8.370 nan 0.000 0.465 81 T N 1.052 115.240 114.554 -0.609 0.000 2.746 81 T HA -0.064 4.284 4.350 -0.003 0.000 0.267 81 T C 2.212 176.809 174.700 -0.170 0.000 1.039 81 T CA 0.589 62.490 62.100 -0.332 0.000 1.142 81 T CB -0.224 68.567 68.868 -0.129 0.000 0.866 81 T HN 0.131 nan 8.240 nan 0.000 0.444 82 L N 0.332 121.446 121.223 -0.182 0.000 2.056 82 L HA -0.072 4.266 4.340 -0.003 0.000 0.207 82 L C 2.626 179.433 176.870 -0.106 0.000 1.078 82 L CA 1.395 56.163 54.840 -0.120 0.000 0.749 82 L CB -0.468 41.507 42.059 -0.140 0.000 0.901 82 L HN 0.214 nan 8.230 nan 0.000 0.433 83 K N 0.205 120.517 120.400 -0.146 0.000 2.097 83 K HA -0.118 4.200 4.320 -0.003 0.000 0.206 83 K C 2.236 178.800 176.600 -0.061 0.000 1.049 83 K CA 1.281 57.506 56.287 -0.103 0.000 0.933 83 K CB -0.255 32.176 32.500 -0.115 0.000 0.717 83 K HN 0.273 nan 8.250 nan 0.000 0.442 84 A N 1.272 124.052 122.820 -0.066 0.000 1.933 84 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 84 A C 2.093 179.700 177.584 0.038 0.000 1.175 84 A CA 1.192 53.252 52.037 0.039 0.000 0.628 84 A CB -0.568 18.543 19.000 0.185 0.000 0.814 84 A HN 0.151 nan 8.150 nan 0.000 0.444 85 L N -0.476 120.756 121.223 0.015 0.000 2.046 85 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 85 L C 2.851 179.724 176.870 0.005 0.000 1.077 85 L CA 1.474 56.324 54.840 0.017 0.000 0.747 85 L CB -0.403 41.664 42.059 0.013 0.000 0.896 85 L HN 0.320 nan 8.230 nan 0.000 0.432 86 S N -0.117 115.577 115.700 -0.010 0.000 2.382 86 S HA -0.170 4.298 4.470 -0.003 0.000 0.228 86 S C 2.176 176.774 174.600 -0.004 0.000 1.027 86 S CA 1.182 59.376 58.200 -0.011 0.000 0.991 86 S CB -0.300 62.887 63.200 -0.022 0.000 0.823 86 S HN 0.504 nan 8.310 nan 0.000 0.469 87 A N 1.451 124.271 122.820 0.001 0.000 1.930 87 A HA 0.158 4.476 4.320 -0.003 0.000 0.217 87 A C 2.324 179.916 177.584 0.012 0.000 1.175 87 A CA 1.591 53.633 52.037 0.008 0.000 0.627 87 A CB -0.939 18.072 19.000 0.018 0.000 0.815 87 A HN 0.511 nan 8.150 nan 0.000 0.443 88 A N -0.460 122.371 122.820 0.017 0.000 1.930 88 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 88 A C 2.084 179.671 177.584 0.005 0.000 1.175 88 A CA 1.661 53.708 52.037 0.015 0.000 0.627 88 A CB -0.387 18.627 19.000 0.023 0.000 0.815 88 A HN 0.503 nan 8.150 nan 0.000 0.443 89 K N -0.872 119.529 120.400 0.002 0.000 2.044 89 K HA -0.160 4.158 4.320 -0.003 0.000 0.210 89 K C 1.832 178.427 176.600 -0.008 0.000 1.049 89 K CA 1.342 57.626 56.287 -0.006 0.000 0.927 89 K CB -0.397 32.098 32.500 -0.008 0.000 0.713 89 K HN 0.481 nan 8.250 nan 0.000 0.443 90 G N -0.169 108.628 108.800 -0.005 0.000 2.920 90 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.208 90 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.208 90 G C 0.228 175.126 174.900 -0.003 0.000 1.159 90 G CA 0.000 45.097 45.100 -0.005 0.000 0.784 90 G HN 0.185 nan 8.290 nan 0.000 0.535 91 S N -1.196 114.503 115.700 -0.001 0.000 2.568 91 S HA 0.486 4.954 4.470 -0.003 0.000 0.293 91 S C 0.734 175.334 174.600 0.000 0.000 1.089 91 S CA -0.758 57.443 58.200 0.002 0.000 0.945 91 S CB 1.711 64.915 63.200 0.007 0.000 1.077 91 S HN 0.121 nan 8.310 nan 0.000 0.485 92 K N 0.871 121.273 120.400 0.003 0.000 2.379 92 K HA 0.109 4.427 4.320 -0.003 0.000 0.194 92 K C -0.300 176.307 176.600 0.011 0.000 1.031 92 K CA 0.015 56.305 56.287 0.006 0.000 1.037 92 K CB 0.079 32.584 32.500 0.009 0.000 0.824 92 K HN 0.516 nan 8.250 nan 0.000 0.516 93 D N 1.792 122.199 120.400 0.011 0.000 2.339 93 D HA 0.045 4.683 4.640 -0.003 0.000 0.256 93 D C -1.917 174.391 176.300 0.013 0.000 1.214 93 D CA -2.407 51.600 54.000 0.013 0.000 0.877 93 D CB 1.500 42.307 40.800 0.012 0.000 1.111 93 D HN -0.145 nan 8.370 nan 0.000 0.478 94 P HA -0.079 nan 4.420 nan 0.000 0.223 94 P C 0.892 178.199 177.300 0.012 0.000 1.144 94 P CA 0.824 63.932 63.100 0.015 0.000 0.783 94 P CB 0.136 31.846 31.700 0.016 0.000 0.771 95 A N -0.025 122.802 122.820 0.010 0.000 1.972 95 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 95 A C 2.245 179.835 177.584 0.011 0.000 1.169 95 A CA 2.348 54.390 52.037 0.007 0.000 0.635 95 A CB -1.837 17.166 19.000 0.005 0.000 0.810 95 A HN 0.360 nan 8.150 nan 0.000 0.446 96 T N -2.940 111.624 114.554 0.017 0.000 2.857 96 T HA 0.046 4.394 4.350 -0.003 0.000 0.266 96 T C 1.921 176.639 174.700 0.031 0.000 1.048 96 T CA 1.514 63.630 62.100 0.025 0.000 1.139 96 T CB -0.859 68.023 68.868 0.024 0.000 0.874 96 T HN 0.370 nan 8.240 nan 0.000 0.455 97 G N 0.924 109.739 108.800 0.024 0.000 2.418 97 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 97 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 97 G C 1.650 176.566 174.900 0.027 0.000 1.158 97 G CA 0.982 46.098 45.100 0.027 0.000 0.771 97 G HN 0.533 nan 8.290 nan 0.000 0.545 98 Q N 0.596 120.405 119.800 0.016 0.000 2.050 98 Q HA -0.083 4.255 4.340 -0.003 0.000 0.202 98 Q C 2.422 178.418 176.000 -0.006 0.000 0.980 98 Q CA 1.891 57.697 55.803 0.004 0.000 0.840 98 Q CB -0.316 28.419 28.738 -0.005 0.000 0.898 98 Q HN 0.357 nan 8.270 nan 0.000 0.424 99 K N 0.013 120.412 120.400 -0.003 0.000 2.063 99 K HA -0.051 4.267 4.320 -0.003 0.000 0.208 99 K C 1.784 178.413 176.600 0.049 0.000 1.048 99 K CA 1.671 57.945 56.287 -0.023 0.000 0.928 99 K CB -0.883 31.627 32.500 0.018 0.000 0.713 99 K HN 0.249 nan 8.250 nan 0.000 0.442 100 A N 0.679 123.565 122.820 0.109 0.000 1.883 100 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 100 A C 2.281 179.938 177.584 0.122 0.000 1.186 100 A CA 1.784 53.915 52.037 0.157 0.000 0.624 100 A CB -0.790 18.269 19.000 0.098 0.000 0.822 100 A HN 0.327 nan 8.150 nan 0.000 0.444 101 L N -0.361 120.900 121.223 0.063 0.000 2.042 101 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 101 L C 2.246 179.132 176.870 0.026 0.000 1.076 101 L CA 1.629 56.495 54.840 0.044 0.000 0.749 101 L CB -0.790 41.284 42.059 0.024 0.000 0.893 101 L HN 0.324 nan 8.230 nan 0.000 0.432 102 D N -0.620 119.762 120.400 -0.031 0.000 2.106 102 D HA -0.234 4.404 4.640 -0.003 0.000 0.191 102 D C 2.118 178.370 176.300 -0.080 0.000 0.997 102 D CA 1.695 55.632 54.000 -0.104 0.000 0.834 102 D CB -0.442 40.220 40.800 -0.230 0.000 0.956 102 D HN 0.357 nan 8.370 nan 0.000 0.448 103 Y N 0.812 121.118 120.300 0.010 0.000 2.165 103 Y HA -0.133 4.416 4.550 -0.002 0.000 0.286 103 Y C 2.598 178.507 175.900 0.014 0.000 1.155 103 Y CA 0.468 58.572 58.100 0.007 0.000 1.164 103 Y CB -0.234 38.224 38.460 -0.003 0.000 0.978 103 Y HN -0.051 nan 8.280 nan 0.000 0.513 104 I N -0.393 120.282 120.570 0.176 0.000 2.264 104 I HA -0.362 3.806 4.170 -0.003 0.000 0.248 104 I C 2.599 178.771 176.117 0.092 0.000 1.111 104 I CA 1.104 62.471 61.300 0.112 0.000 1.382 104 I CB -0.570 37.480 38.000 0.084 0.000 1.060 104 I HN 0.221 nan 8.210 nan 0.000 0.418 105 A N 0.151 123.017 122.820 0.076 0.000 1.940 105 A HA -0.271 4.047 4.320 -0.003 0.000 0.219 105 A C 2.236 179.871 177.584 0.084 0.000 1.176 105 A CA 1.652 53.732 52.037 0.072 0.000 0.631 105 A CB -0.558 18.467 19.000 0.043 0.000 0.814 105 A HN 0.482 nan 8.150 nan 0.000 0.446 106 Q N -0.567 119.282 119.800 0.082 0.000 2.079 106 Q HA -0.059 4.279 4.340 -0.003 0.000 0.200 106 Q C 1.996 178.041 176.000 0.076 0.000 0.974 106 Q CA 1.483 57.334 55.803 0.081 0.000 0.840 106 Q CB -0.290 28.505 28.738 0.095 0.000 0.898 106 Q HN 0.752 nan 8.270 nan 0.000 0.430 107 I N 0.971 121.596 120.570 0.092 0.000 2.226 107 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 107 I C 2.280 178.484 176.117 0.144 0.000 1.100 107 I CA 1.152 62.512 61.300 0.100 0.000 1.374 107 I CB -0.369 37.710 38.000 0.132 0.000 1.057 107 I HN 0.315 nan 8.210 nan 0.000 0.413 108 D N 1.399 121.877 120.400 0.129 0.000 2.144 108 D HA -0.243 4.395 4.640 -0.003 0.000 0.199 108 D C 2.138 178.619 176.300 0.301 0.000 0.984 108 D CA 1.245 55.349 54.000 0.173 0.000 0.834 108 D CB 0.139 41.050 40.800 0.186 0.000 0.955 108 D HN 0.297 nan 8.370 nan 0.000 0.465 109 K N 0.478 121.006 120.400 0.213 0.000 2.026 109 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 109 K C 2.511 179.200 176.600 0.149 0.000 1.048 109 K CA 0.870 57.278 56.287 0.201 0.000 0.929 109 K CB -0.131 32.444 32.500 0.126 0.000 0.713 109 K HN 0.137 nan 8.250 nan 0.000 0.439 110 I N 0.691 121.275 120.570 0.023 0.000 2.163 110 I HA -0.281 3.887 4.170 -0.003 0.000 0.243 110 I C 2.281 178.386 176.117 -0.019 0.000 1.085 110 I CA 1.307 62.484 61.300 -0.205 0.000 1.347 110 I CB -0.375 37.296 38.000 -0.548 0.000 1.044 110 I HN 0.187 nan 8.210 nan 0.000 0.408 111 F N 0.936 120.873 119.950 -0.022 0.000 2.043 111 F HA -0.300 4.225 4.527 -0.003 0.000 0.297 111 F C 2.104 177.726 175.800 -0.296 0.000 1.118 111 F CA 1.898 59.777 58.000 -0.201 0.000 1.202 111 F CB -0.589 38.091 39.000 -0.533 0.000 0.965 111 F HN 0.004 nan 8.300 nan 0.000 0.482 112 W N 0.785 122.171 121.300 0.143 0.000 2.425 112 W HA -0.059 4.600 4.660 -0.003 0.000 0.277 112 W C 2.363 178.868 176.519 -0.023 0.000 1.231 112 W CA 1.068 58.430 57.345 0.028 0.000 1.248 112 W CB -0.464 29.066 29.460 0.117 0.000 1.117 112 W HN 0.095 nan 8.180 nan 0.000 0.568 113 E N -0.330 119.986 120.200 0.193 0.000 2.077 113 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 113 E C 2.224 178.891 176.600 0.111 0.000 0.989 113 E CA 2.034 58.532 56.400 0.164 0.000 0.800 113 E CB -0.500 29.323 29.700 0.206 0.000 0.746 113 E HN 0.274 nan 8.360 nan 0.000 0.452 114 T N -0.551 114.016 114.554 0.023 0.000 3.007 114 T HA -0.038 4.310 4.350 -0.003 0.000 0.270 114 T C 1.588 176.250 174.700 -0.063 0.000 1.107 114 T CA 0.565 62.659 62.100 -0.010 0.000 1.118 114 T CB 0.066 68.802 68.868 -0.220 0.000 0.889 114 T HN -0.113 nan 8.240 nan 0.000 0.506 115 K N 1.092 121.409 120.400 -0.139 0.000 2.418 115 K HA 0.183 4.501 4.320 -0.003 0.000 0.195 115 K C 1.985 178.617 176.600 0.054 0.000 1.035 115 K CA 0.542 56.784 56.287 -0.074 0.000 1.003 115 K CB 0.053 32.514 32.500 -0.064 0.000 0.793 115 K HN 0.480 nan 8.250 nan 0.000 0.494 116 K N 0.032 120.479 120.400 0.079 0.000 2.128 116 K HA 0.104 4.422 4.320 -0.003 0.000 0.202 116 K C 0.803 177.441 176.600 0.063 0.000 1.050 116 K CA 0.689 57.024 56.287 0.081 0.000 0.966 116 K CB 0.387 32.942 32.500 0.091 0.000 0.759 116 K HN 0.043 nan 8.250 nan 0.000 0.454 117 A N 0.000 122.862 122.820 0.070 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 117 A CA 0.000 52.073 52.037 0.061 0.000 0.836 117 A CB 0.000 19.032 19.000 0.053 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486