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_F DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.259 175.328 -0.115 0.000 0.993 1 H CA 0.000 55.771 56.048 -0.462 0.000 1.023 1 H CB 0.000 29.587 29.762 -0.291 0.000 1.292 2 C N -0.403 118.592 119.300 -0.508 0.000 2.906 2 C HA 0.378 4.835 4.460 -0.005 0.000 0.274 2 C C 0.912 175.828 174.990 -0.124 0.000 1.257 2 C CA 0.459 59.278 59.018 -0.332 0.000 1.695 2 C CB 0.033 27.535 27.740 -0.397 0.000 1.958 2 C HN 0.513 nan 8.230 nan 0.000 0.619 3 D N -0.713 119.646 120.400 -0.068 0.000 3.077 3 D HA -0.165 4.472 4.640 -0.005 0.000 0.212 3 D C 0.680 176.978 176.300 -0.004 0.000 1.125 3 D CA 0.949 54.953 54.000 0.007 0.000 0.970 3 D CB -1.348 39.468 40.800 0.028 0.000 1.110 3 D HN 0.506 nan 8.370 nan 0.000 0.419 4 L N 0.827 122.029 121.223 -0.034 0.000 2.012 4 L HA 0.106 4.443 4.340 -0.005 0.000 0.210 4 L C -1.044 175.828 176.870 0.004 0.000 1.073 4 L CA 1.728 56.556 54.840 -0.020 0.000 0.748 4 L CB -1.352 40.687 42.059 -0.034 0.000 0.891 4 L HN 0.178 nan 8.230 nan 0.000 0.431 5 P HA 0.140 nan 4.420 nan 0.000 0.279 5 P C 0.400 177.699 177.300 -0.003 0.000 1.252 5 P CA -0.043 63.070 63.100 0.021 0.000 0.811 5 P CB 1.285 33.038 31.700 0.088 0.000 1.035 6 C N -2.026 117.243 119.300 -0.051 0.000 2.780 6 C HA 0.528 4.985 4.460 -0.005 0.000 0.267 6 C C 1.580 176.570 174.990 -0.002 0.000 1.266 6 C CA 0.375 59.367 59.018 -0.043 0.000 1.709 6 C CB -1.135 26.552 27.740 -0.087 0.000 1.975 6 C HN 0.807 nan 8.230 nan 0.000 0.582 7 G N 0.775 109.592 108.800 0.029 0.000 2.148 7 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.254 7 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.254 7 G C -0.152 174.821 174.900 0.122 0.000 0.981 7 G CA 0.366 45.551 45.100 0.141 0.000 0.670 7 G HN 0.927 nan 8.290 nan 0.000 0.528 8 V N 0.523 120.401 119.914 -0.060 0.000 2.409 8 V HA 0.784 4.901 4.120 -0.005 0.000 0.291 8 V C -0.426 175.503 176.094 -0.276 0.000 1.020 8 V CA -0.787 61.488 62.300 -0.041 0.000 0.848 8 V CB 1.141 32.970 31.823 0.009 0.000 0.990 8 V HN 0.287 nan 8.190 nan 0.000 0.430 9 Y N 1.950 122.202 120.300 -0.081 0.000 2.571 9 Y HA 0.721 5.267 4.550 -0.006 0.000 0.341 9 Y C -0.493 175.115 175.900 -0.488 0.000 1.076 9 Y CA -1.085 56.844 58.100 -0.284 0.000 1.029 9 Y CB 2.324 40.606 38.460 -0.297 0.000 1.308 9 Y HN 0.544 nan 8.280 nan 0.000 0.461 10 D N 1.433 121.522 120.400 -0.518 0.000 2.688 10 D HA 0.255 4.892 4.640 -0.005 0.000 0.210 10 D C -2.565 173.364 176.300 -0.619 0.000 1.333 10 D CA -1.697 51.921 54.000 -0.636 0.000 0.920 10 D CB 2.587 43.227 40.800 -0.266 0.000 1.554 10 D HN 0.123 nan 8.370 nan 0.000 0.579 11 P HA -0.047 nan 4.420 nan 0.000 0.226 11 P C 1.066 178.222 177.300 -0.239 0.000 1.146 11 P CA 0.919 63.737 63.100 -0.470 0.000 0.773 11 P CB 0.315 31.741 31.700 -0.457 0.000 0.772 12 A N -0.275 122.427 122.820 -0.197 0.000 1.978 12 A HA -0.276 4.041 4.320 -0.005 0.000 0.220 12 A C 2.188 179.680 177.584 -0.154 0.000 1.170 12 A CA 1.495 53.466 52.037 -0.110 0.000 0.636 12 A CB -0.994 17.968 19.000 -0.062 0.000 0.810 12 A HN 0.241 nan 8.150 nan 0.000 0.448 13 Q N -0.674 118.959 119.800 -0.277 0.000 2.050 13 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 13 Q C 2.484 178.332 176.000 -0.253 0.000 0.980 13 Q CA 1.467 57.016 55.803 -0.423 0.000 0.840 13 Q CB -0.394 27.810 28.738 -0.891 0.000 0.898 13 Q HN 0.691 nan 8.270 nan 0.000 0.424 14 A N 1.400 124.138 122.820 -0.137 0.000 1.898 14 A HA -0.215 4.102 4.320 -0.005 0.000 0.216 14 A C 2.066 179.679 177.584 0.048 0.000 1.181 14 A CA 1.523 53.604 52.037 0.074 0.000 0.620 14 A CB -0.541 18.502 19.000 0.071 0.000 0.819 14 A HN 0.257 nan 8.150 nan 0.000 0.442 15 R N -0.136 120.362 120.500 -0.002 0.000 2.073 15 R HA -0.107 4.229 4.340 -0.005 0.000 0.234 15 R C 1.922 178.232 176.300 0.016 0.000 1.134 15 R CA 1.930 58.037 56.100 0.011 0.000 0.952 15 R CB -0.462 29.839 30.300 0.001 0.000 0.850 15 R HN 0.523 nan 8.270 nan 0.000 0.433 16 I N 1.105 121.676 120.570 0.001 0.000 2.264 16 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 16 I C 2.174 178.311 176.117 0.034 0.000 1.111 16 I CA 1.178 62.484 61.300 0.010 0.000 1.382 16 I CB -0.278 37.718 38.000 -0.006 0.000 1.060 16 I HN 0.226 nan 8.210 nan 0.000 0.418 17 E N 0.954 121.190 120.200 0.060 0.000 2.107 17 E HA -0.131 4.216 4.350 -0.005 0.000 0.191 17 E C 2.369 179.004 176.600 0.060 0.000 0.982 17 E CA 1.364 57.811 56.400 0.079 0.000 0.809 17 E CB -0.309 29.472 29.700 0.136 0.000 0.756 17 E HN 0.495 nan 8.360 nan 0.000 0.459 18 A N 1.613 124.468 122.820 0.059 0.000 2.015 18 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 18 A C 1.983 179.588 177.584 0.035 0.000 1.163 18 A CA 1.069 53.134 52.037 0.048 0.000 0.646 18 A CB -0.199 18.831 19.000 0.051 0.000 0.806 18 A HN 0.063 nan 8.150 nan 0.000 0.448 19 E N 0.156 120.375 120.200 0.031 0.000 2.107 19 E HA -0.084 4.262 4.350 -0.005 0.000 0.191 19 E C 2.242 178.857 176.600 0.026 0.000 0.982 19 E CA 1.208 57.623 56.400 0.024 0.000 0.809 19 E CB -0.298 29.414 29.700 0.020 0.000 0.756 19 E HN 0.570 nan 8.360 nan 0.000 0.459 20 S N 0.711 116.429 115.700 0.030 0.000 2.368 20 S HA -0.102 4.365 4.470 -0.005 0.000 0.224 20 S C 2.295 176.911 174.600 0.026 0.000 1.029 20 S CA 0.815 59.032 58.200 0.029 0.000 0.988 20 S CB -0.205 63.013 63.200 0.031 0.000 0.838 20 S HN 0.039 nan 8.310 nan 0.000 0.462 21 V N 2.217 122.147 119.914 0.026 0.000 2.252 21 V HA -0.268 3.849 4.120 -0.005 0.000 0.249 21 V C 2.454 178.559 176.094 0.020 0.000 1.056 21 V CA 2.131 64.444 62.300 0.020 0.000 1.022 21 V CB -0.562 31.276 31.823 0.024 0.000 0.641 21 V HN 0.466 nan 8.190 nan 0.000 0.445 22 K N 0.039 120.452 120.400 0.022 0.000 2.026 22 K HA -0.174 4.142 4.320 -0.005 0.000 0.208 22 K C 2.197 178.812 176.600 0.026 0.000 1.048 22 K CA 1.568 57.867 56.287 0.020 0.000 0.929 22 K CB -0.380 32.130 32.500 0.016 0.000 0.713 22 K HN 0.415 nan 8.250 nan 0.000 0.439 23 A N 1.296 124.133 122.820 0.029 0.000 1.940 23 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 23 A C 2.081 179.696 177.584 0.052 0.000 1.176 23 A CA 1.579 53.639 52.037 0.037 0.000 0.631 23 A CB -0.570 18.452 19.000 0.036 0.000 0.814 23 A HN 0.379 nan 8.150 nan 0.000 0.446 24 I N -0.720 119.876 120.570 0.044 0.000 2.252 24 I HA -0.298 3.869 4.170 -0.005 0.000 0.245 24 I C 2.770 178.918 176.117 0.051 0.000 1.102 24 I CA 1.456 62.785 61.300 0.048 0.000 1.385 24 I CB -0.404 37.601 38.000 0.008 0.000 1.064 24 I HN 0.432 nan 8.210 nan 0.000 0.414 25 Q N 0.341 120.161 119.800 0.033 0.000 2.124 25 Q HA -0.212 4.125 4.340 -0.005 0.000 0.202 25 Q C 2.102 178.133 176.000 0.051 0.000 0.977 25 Q CA 1.195 57.018 55.803 0.032 0.000 0.850 25 Q CB -0.088 28.662 28.738 0.020 0.000 0.901 25 Q HN 0.452 nan 8.270 nan 0.000 0.429 26 E N 0.992 121.222 120.200 0.051 0.000 2.110 26 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 26 E C 1.722 178.367 176.600 0.075 0.000 0.988 26 E CA 1.074 57.504 56.400 0.050 0.000 0.804 26 E CB 0.003 29.726 29.700 0.039 0.000 0.745 26 E HN 0.325 nan 8.360 nan 0.000 0.458 27 K N 0.077 120.546 120.400 0.114 0.000 2.155 27 K HA 0.056 4.373 4.320 -0.005 0.000 0.203 27 K C 2.191 178.955 176.600 0.275 0.000 1.052 27 K CA 0.650 57.043 56.287 0.177 0.000 0.948 27 K CB -0.048 32.615 32.500 0.271 0.000 0.728 27 K HN 0.061 nan 8.250 nan 0.000 0.448 28 M N 0.156 119.904 119.600 0.246 0.000 2.279 28 M HA -0.127 4.350 4.480 -0.005 0.000 0.264 28 M C 2.158 178.562 176.300 0.173 0.000 1.062 28 M CA 1.267 56.718 55.300 0.252 0.000 1.099 28 M CB -0.162 32.494 32.600 0.093 0.000 1.394 28 M HN 0.171 nan 8.290 nan 0.000 0.426 29 A N -0.091 122.794 122.820 0.109 0.000 2.067 29 A HA 0.207 4.523 4.320 -0.005 0.000 0.217 29 A C 2.081 179.696 177.584 0.052 0.000 1.156 29 A CA 1.384 53.461 52.037 0.067 0.000 0.683 29 A CB -0.438 18.588 19.000 0.044 0.000 0.808 29 A HN 0.464 nan 8.150 nan 0.000 0.455 30 A N -1.017 121.833 122.820 0.050 0.000 2.308 30 A HA 0.327 4.644 4.320 -0.005 0.000 0.217 30 A C 0.422 177.980 177.584 -0.044 0.000 1.216 30 A CA 0.162 52.199 52.037 -0.001 0.000 0.864 30 A CB -0.110 18.878 19.000 -0.020 0.000 0.902 30 A HN 0.345 nan 8.150 nan 0.000 0.499 31 N N 0.516 119.209 118.700 -0.011 0.000 2.655 31 N HA 0.135 4.872 4.740 -0.005 0.000 0.277 31 N C -1.237 174.343 175.510 0.115 0.000 1.177 31 N CA -0.159 52.853 53.050 -0.063 0.000 0.882 31 N CB 1.231 39.458 38.487 -0.434 0.000 1.481 31 N HN 0.164 nan 8.380 nan 0.000 0.547 32 D N 0.680 121.128 120.400 0.081 0.000 2.325 32 D HA 0.056 4.693 4.640 -0.005 0.000 0.225 32 D C 0.009 176.374 176.300 0.108 0.000 1.096 32 D CA -0.232 53.828 54.000 0.101 0.000 0.844 32 D CB -0.096 40.738 40.800 0.056 0.000 0.925 32 D HN 0.531 nan 8.370 nan 0.000 0.513 33 D N -0.105 120.376 120.400 0.134 0.000 2.455 33 D HA -0.051 4.586 4.640 -0.005 0.000 0.241 33 D C 1.231 177.624 176.300 0.156 0.000 1.138 33 D CA -0.403 53.681 54.000 0.140 0.000 0.877 33 D CB 0.736 41.627 40.800 0.151 0.000 1.187 33 D HN -0.004 nan 8.370 nan 0.000 0.451 34 L N 4.613 125.885 121.223 0.082 0.000 1.989 34 L HA -0.192 4.144 4.340 -0.005 0.000 0.211 34 L C 1.636 178.454 176.870 -0.087 0.000 1.071 34 L CA 2.055 56.873 54.840 -0.036 0.000 0.749 34 L CB -0.970 41.005 42.059 -0.140 0.000 0.890 34 L HN 0.688 nan 8.230 nan 0.000 0.431 35 H N -1.989 117.122 119.070 0.069 0.000 2.387 35 H HA -0.195 4.358 4.556 -0.005 0.000 0.299 35 H C 1.795 177.164 175.328 0.069 0.000 1.099 35 H CA 2.304 58.387 56.048 0.057 0.000 1.315 35 H CB -0.397 29.401 29.762 0.062 0.000 1.380 35 H HN 0.461 nan 8.280 nan 0.000 0.513 36 F N 1.458 121.468 119.950 0.100 0.000 2.146 36 F HA -0.185 4.339 4.527 -0.005 0.000 0.298 36 F C 2.111 177.927 175.800 0.026 0.000 1.096 36 F CA 1.119 59.153 58.000 0.056 0.000 1.275 36 F CB -0.073 38.953 39.000 0.043 0.000 1.008 36 F HN 0.042 nan 8.300 nan 0.000 0.480 37 Q N 0.578 120.318 119.800 -0.100 0.000 2.124 37 Q HA -0.153 4.184 4.340 -0.005 0.000 0.202 37 Q C 2.501 178.378 176.000 -0.206 0.000 0.977 37 Q CA 1.899 57.592 55.803 -0.184 0.000 0.850 37 Q CB -0.490 28.225 28.738 -0.038 0.000 0.901 37 Q HN 0.531 nan 8.270 nan 0.000 0.429 38 I N 0.166 120.648 120.570 -0.147 0.000 2.202 38 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 38 I C 2.500 178.539 176.117 -0.129 0.000 1.091 38 I CA 1.070 62.298 61.300 -0.119 0.000 1.368 38 I CB -0.223 37.720 38.000 -0.094 0.000 1.058 38 I HN 0.130 nan 8.210 nan 0.000 0.410 39 R N 0.785 121.200 120.500 -0.142 0.000 2.081 39 R HA -0.124 4.212 4.340 -0.005 0.000 0.235 39 R C 2.475 178.647 176.300 -0.214 0.000 1.131 39 R CA 1.450 57.469 56.100 -0.135 0.000 0.960 39 R CB -0.518 29.733 30.300 -0.082 0.000 0.856 39 R HN 0.367 nan 8.270 nan 0.000 0.436 40 A N 0.606 123.180 122.820 -0.409 0.000 1.883 40 A HA -0.179 4.137 4.320 -0.005 0.000 0.217 40 A C 2.204 179.664 177.584 -0.207 0.000 1.186 40 A CA 2.091 53.887 52.037 -0.401 0.000 0.624 40 A CB -0.895 17.704 19.000 -0.668 0.000 0.822 40 A HN 0.291 nan 8.150 nan 0.000 0.444 41 T N -0.416 114.031 114.554 -0.179 0.000 2.708 41 T HA -0.114 4.233 4.350 -0.005 0.000 0.266 41 T C 1.896 176.549 174.700 -0.078 0.000 1.037 41 T CA 1.526 63.563 62.100 -0.106 0.000 1.146 41 T CB -0.514 68.300 68.868 -0.090 0.000 0.865 41 T HN 0.141 nan 8.240 nan 0.000 0.435 42 V N 1.379 121.245 119.914 -0.079 0.000 2.255 42 V HA -0.165 3.952 4.120 -0.005 0.000 0.247 42 V C 2.391 178.457 176.094 -0.046 0.000 1.051 42 V CA 1.650 63.918 62.300 -0.054 0.000 1.018 42 V CB -0.569 31.226 31.823 -0.047 0.000 0.641 42 V HN 0.475 nan 8.190 nan 0.000 0.445 43 I N -0.343 120.193 120.570 -0.056 0.000 2.353 43 I HA -0.225 3.941 4.170 -0.005 0.000 0.248 43 I C 2.533 178.632 176.117 -0.030 0.000 1.119 43 I CA 1.664 62.941 61.300 -0.038 0.000 1.417 43 I CB -0.399 37.578 38.000 -0.039 0.000 1.078 43 I HN 0.280 nan 8.210 nan 0.000 0.421 44 K N 1.225 121.600 120.400 -0.042 0.000 2.063 44 K HA -0.277 4.040 4.320 -0.005 0.000 0.208 44 K C 2.038 178.628 176.600 -0.017 0.000 1.048 44 K CA 1.791 58.062 56.287 -0.026 0.000 0.928 44 K CB -0.010 32.469 32.500 -0.034 0.000 0.713 44 K HN 0.078 nan 8.250 nan 0.000 0.442 45 E N 0.881 121.066 120.200 -0.024 0.000 2.058 45 E HA -0.229 4.118 4.350 -0.005 0.000 0.194 45 E C 2.021 178.613 176.600 -0.013 0.000 0.997 45 E CA 1.916 58.305 56.400 -0.018 0.000 0.801 45 E CB -0.016 29.670 29.700 -0.023 0.000 0.746 45 E HN 0.413 nan 8.360 nan 0.000 0.450 46 Q N -0.689 119.102 119.800 -0.015 0.000 2.084 46 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 46 Q C 2.167 178.164 176.000 -0.004 0.000 0.978 46 Q CA 1.316 57.111 55.803 -0.013 0.000 0.844 46 Q CB -0.053 28.677 28.738 -0.013 0.000 0.898 46 Q HN 0.081 nan 8.270 nan 0.000 0.426 47 R N 0.359 120.862 120.500 0.004 0.000 2.092 47 R HA 0.002 4.338 4.340 -0.005 0.000 0.231 47 R C 2.043 178.359 176.300 0.027 0.000 1.119 47 R CA 1.257 57.370 56.100 0.021 0.000 0.970 47 R CB -1.148 29.166 30.300 0.024 0.000 0.864 47 R HN 0.283 nan 8.270 nan 0.000 0.440 48 A N 1.149 123.979 122.820 0.018 0.000 1.930 48 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 48 A C 2.167 179.764 177.584 0.021 0.000 1.175 48 A CA 1.639 53.689 52.037 0.023 0.000 0.627 48 A CB -0.325 18.684 19.000 0.015 0.000 0.815 48 A HN 0.278 nan 8.150 nan 0.000 0.443 49 E N 0.316 120.520 120.200 0.007 0.000 2.077 49 E HA -0.129 4.218 4.350 -0.005 0.000 0.193 49 E C 1.795 178.395 176.600 -0.001 0.000 0.989 49 E CA 1.294 57.695 56.400 0.002 0.000 0.800 49 E CB -0.435 29.258 29.700 -0.013 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.452 50 L N -0.220 120.992 121.223 -0.018 0.000 2.093 50 L HA -0.111 4.226 4.340 -0.005 0.000 0.208 50 L C 2.502 179.336 176.870 -0.060 0.000 1.085 50 L CA 1.090 55.886 54.840 -0.074 0.000 0.755 50 L CB -0.565 41.474 42.059 -0.035 0.000 0.904 50 L HN 0.218 nan 8.230 nan 0.000 0.435 51 A N 0.141 122.996 122.820 0.058 0.000 1.902 51 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 51 A C 2.319 179.956 177.584 0.089 0.000 1.181 51 A CA 1.669 53.780 52.037 0.124 0.000 0.623 51 A CB -0.330 18.730 19.000 0.100 0.000 0.818 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 K N -1.459 118.974 120.400 0.055 0.000 2.057 52 K HA -0.191 4.125 4.320 -0.005 0.000 0.207 52 K C 2.074 178.706 176.600 0.053 0.000 1.049 52 K CA 1.624 57.939 56.287 0.046 0.000 0.931 52 K CB -0.335 32.184 32.500 0.030 0.000 0.714 52 K HN 0.753 nan 8.250 nan 0.000 0.440 53 H N 0.642 119.676 119.070 -0.059 0.000 2.321 53 H HA -0.120 4.432 4.556 -0.006 0.000 0.300 53 H C 1.967 177.284 175.328 -0.018 0.000 1.087 53 H CA 1.804 57.807 56.048 -0.075 0.000 1.319 53 H CB 0.019 29.669 29.762 -0.185 0.000 1.379 53 H HN 0.247 nan 8.280 nan 0.000 0.501 54 H N 0.018 119.088 119.070 -0.001 0.000 2.387 54 H HA -0.092 4.461 4.556 -0.005 0.000 0.299 54 H C 2.563 177.872 175.328 -0.032 0.000 1.090 54 H CA 1.500 57.519 56.048 -0.048 0.000 1.332 54 H CB -0.273 29.500 29.762 0.018 0.000 1.386 54 H HN 0.378 nan 8.280 nan 0.000 0.516 55 L N 0.319 121.617 121.223 0.125 0.000 2.093 55 L HA -0.145 4.191 4.340 -0.005 0.000 0.208 55 L C 2.125 179.098 176.870 0.173 0.000 1.085 55 L CA 0.972 55.889 54.840 0.128 0.000 0.755 55 L CB -0.264 41.853 42.059 0.097 0.000 0.904 55 L HN 0.093 nan 8.230 nan 0.000 0.435 56 D N -0.141 120.324 120.400 0.108 0.000 2.149 56 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 56 D C 2.317 178.765 176.300 0.247 0.000 0.990 56 D CA 1.050 55.161 54.000 0.185 0.000 0.839 56 D CB -0.150 40.707 40.800 0.094 0.000 0.948 56 D HN 0.075 nan 8.370 nan 0.000 0.460 57 V N 0.880 120.839 119.914 0.074 0.000 2.358 57 V HA -0.197 3.920 4.120 -0.005 0.000 0.246 57 V C 2.616 178.846 176.094 0.227 0.000 1.047 57 V CA 1.025 63.398 62.300 0.120 0.000 1.035 57 V CB -0.384 31.467 31.823 0.048 0.000 0.658 57 V HN 0.209 nan 8.190 nan 0.000 0.452 58 L N -1.563 119.783 121.223 0.204 0.000 2.017 58 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 58 L C 2.331 179.395 176.870 0.323 0.000 1.073 58 L CA 2.343 57.258 54.840 0.125 0.000 0.745 58 L CB -0.573 41.539 42.059 0.089 0.000 0.894 58 L HN 0.541 nan 8.230 nan 0.000 0.432 59 W N 1.054 122.549 121.300 0.324 0.000 2.355 59 W HA -0.256 4.399 4.660 -0.009 0.000 0.309 59 W C 2.980 179.738 176.519 0.399 0.000 1.206 59 W CA 2.081 59.704 57.345 0.462 0.000 1.284 59 W CB -0.292 29.362 29.460 0.323 0.000 1.145 59 W HN 0.244 nan 8.180 nan 0.000 0.502 60 S N -0.900 114.946 115.700 0.244 0.000 2.395 60 S HA -0.109 4.358 4.470 -0.005 0.000 0.225 60 S C 1.293 175.899 174.600 0.011 0.000 1.027 60 S CA 1.515 59.699 58.200 -0.028 0.000 0.965 60 S CB -0.426 62.867 63.200 0.155 0.000 0.812 60 S HN 0.219 nan 8.310 nan 0.000 0.482 61 D N -0.465 119.997 120.400 0.104 0.000 2.490 61 D HA 0.172 4.809 4.640 -0.005 0.000 0.244 61 D C 1.570 177.866 176.300 -0.007 0.000 0.979 61 D CA 0.636 54.708 54.000 0.121 0.000 0.924 61 D CB -0.576 40.401 40.800 0.295 0.000 1.075 61 D HN 0.444 nan 8.370 nan 0.000 0.488 62 Y N 0.956 121.045 120.300 -0.352 0.000 2.153 62 Y HA 0.083 4.631 4.550 -0.004 0.000 0.289 62 Y C 0.198 175.812 175.900 -0.476 0.000 1.119 62 Y CA 0.539 58.142 58.100 -0.828 0.000 1.116 62 Y CB -0.328 37.275 38.460 -1.430 0.000 1.004 62 Y HN -0.281 nan 8.280 nan 0.000 0.501 63 F N 2.806 122.546 119.950 -0.350 0.000 2.538 63 F HA 0.233 4.755 4.527 -0.007 0.000 0.371 63 F C 0.298 175.889 175.800 -0.349 0.000 1.087 63 F CA 0.112 57.842 58.000 -0.450 0.000 1.250 63 F CB 0.305 38.981 39.000 -0.540 0.000 1.110 63 F HN -0.045 nan 8.300 nan 0.000 0.570 64 K N 4.477 124.811 120.400 -0.110 0.000 2.306 64 K HA 0.380 4.697 4.320 -0.005 0.000 0.236 64 K C -1.857 174.648 176.600 -0.159 0.000 1.013 64 K CA -1.644 54.532 56.287 -0.185 0.000 0.857 64 K CB 1.172 33.465 32.500 -0.346 0.000 1.214 64 K HN 0.096 nan 8.250 nan 0.000 0.449 65 P HA -0.185 nan 4.420 nan 0.000 0.218 65 P C -1.772 175.529 177.300 0.002 0.000 1.154 65 P CA 1.698 64.879 63.100 0.134 0.000 0.872 65 P CB -0.584 31.146 31.700 0.050 0.000 0.790 66 P HA -0.165 nan 4.420 nan 0.000 0.216 66 P C 1.187 178.408 177.300 -0.132 0.000 1.150 66 P CA 1.542 64.532 63.100 -0.183 0.000 0.837 66 P CB -0.531 30.994 31.700 -0.292 0.000 0.786 67 H N -2.486 116.502 119.070 -0.137 0.000 2.357 67 H HA -0.063 4.490 4.556 -0.005 0.000 0.301 67 H C 1.556 176.776 175.328 -0.180 0.000 1.082 67 H CA 0.774 56.733 56.048 -0.148 0.000 1.342 67 H CB -0.615 28.983 29.762 -0.274 0.000 1.389 67 H HN 0.088 nan 8.280 nan 0.000 0.511 68 F N 1.128 121.106 119.950 0.047 0.000 2.293 68 F HA -0.081 4.446 4.527 -0.001 0.000 0.300 68 F C 2.216 178.013 175.800 -0.006 0.000 1.086 68 F CA 0.930 58.891 58.000 -0.065 0.000 1.375 68 F CB -0.230 38.682 39.000 -0.148 0.000 1.045 68 F HN 0.187 nan 8.300 nan 0.000 0.516 69 E N -0.242 120.039 120.200 0.135 0.000 2.046 69 E HA -0.132 4.215 4.350 -0.005 0.000 0.190 69 E C 2.315 178.910 176.600 -0.008 0.000 0.982 69 E CA 1.445 57.881 56.400 0.061 0.000 0.800 69 E CB -0.185 29.528 29.700 0.022 0.000 0.756 69 E HN 0.189 nan 8.360 nan 0.000 0.449 70 S N -0.178 115.487 115.700 -0.058 0.000 2.402 70 S HA -0.098 4.369 4.470 -0.005 0.000 0.229 70 S C 0.055 174.369 174.600 -0.477 0.000 1.021 70 S CA 0.928 58.968 58.200 -0.266 0.000 0.974 70 S CB -0.031 62.974 63.200 -0.326 0.000 0.800 70 S HN 0.227 nan 8.310 nan 0.000 0.484 71 Y N 1.057 121.343 120.300 -0.022 0.000 2.787 71 Y HA 0.322 4.868 4.550 -0.007 0.000 0.352 71 Y C -1.957 173.944 175.900 0.001 0.000 1.027 71 Y CA -2.466 55.613 58.100 -0.034 0.000 1.219 71 Y CB 0.859 39.255 38.460 -0.107 0.000 1.110 71 Y HN 0.075 nan 8.280 nan 0.000 0.614 72 P HA -0.162 nan 4.420 nan 0.000 0.223 72 P C 0.489 177.867 177.300 0.130 0.000 1.144 72 P CA 1.423 64.594 63.100 0.117 0.000 0.783 72 P CB 0.635 32.378 31.700 0.073 0.000 0.771 73 E N -1.002 119.271 120.200 0.122 0.000 2.474 73 E HA 0.063 4.410 4.350 -0.005 0.000 0.195 73 E C 1.681 178.334 176.600 0.087 0.000 1.039 73 E CA -0.286 56.174 56.400 0.101 0.000 0.881 73 E CB -0.479 29.271 29.700 0.083 0.000 0.970 73 E HN 0.180 nan 8.360 nan 0.000 0.486 74 L N 1.241 122.514 121.223 0.084 0.000 2.046 74 L HA -0.176 4.160 4.340 -0.005 0.000 0.208 74 L C 2.056 178.991 176.870 0.109 0.000 1.077 74 L CA 1.874 56.716 54.840 0.004 0.000 0.747 74 L CB -0.540 41.427 42.059 -0.154 0.000 0.896 74 L HN 0.176 nan 8.230 nan 0.000 0.432 75 H N -0.992 118.225 119.070 0.246 0.000 2.290 75 H HA -0.138 4.416 4.556 -0.003 0.000 0.298 75 H C 2.105 177.436 175.328 0.004 0.000 1.087 75 H CA 2.081 58.242 56.048 0.187 0.000 1.291 75 H CB -0.719 29.103 29.762 0.100 0.000 1.369 75 H HN 0.350 nan 8.280 nan 0.000 0.492 76 T N 1.843 116.471 114.554 0.123 0.000 2.746 76 T HA -0.133 4.213 4.350 -0.005 0.000 0.267 76 T C 2.246 176.889 174.700 -0.094 0.000 1.039 76 T CA 1.157 63.255 62.100 -0.004 0.000 1.142 76 T CB -0.502 68.370 68.868 0.008 0.000 0.866 76 T HN 0.087 nan 8.240 nan 0.000 0.444 77 L N 1.361 122.543 121.223 -0.069 0.000 2.012 77 L HA -0.055 4.282 4.340 -0.005 0.000 0.210 77 L C 2.410 179.168 176.870 -0.186 0.000 1.073 77 L CA 1.632 56.385 54.840 -0.145 0.000 0.748 77 L CB -0.743 41.286 42.059 -0.050 0.000 0.891 77 L HN 0.089 nan 8.230 nan 0.000 0.431 78 V N 0.183 120.047 119.914 -0.084 0.000 2.427 78 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 78 V C 2.507 178.483 176.094 -0.197 0.000 1.051 78 V CA 1.921 64.173 62.300 -0.079 0.000 1.048 78 V CB -1.041 30.803 31.823 0.036 0.000 0.666 78 V HN 0.620 nan 8.190 nan 0.000 0.456 79 N N 0.266 118.820 118.700 -0.243 0.000 2.166 79 N HA -0.199 4.537 4.740 -0.005 0.000 0.186 79 N C 1.874 177.240 175.510 -0.239 0.000 1.019 79 N CA 1.610 54.498 53.050 -0.269 0.000 0.856 79 N CB 0.077 38.418 38.487 -0.243 0.000 0.993 79 N HN 0.611 nan 8.380 nan 0.000 0.426 80 E N 0.193 120.206 120.200 -0.312 0.000 2.106 80 E HA -0.082 4.265 4.350 -0.005 0.000 0.192 80 E C 1.969 178.305 176.600 -0.440 0.000 0.984 80 E CA 0.834 56.974 56.400 -0.433 0.000 0.806 80 E CB -0.052 29.210 29.700 -0.730 0.000 0.750 80 E HN 0.403 nan 8.360 nan 0.000 0.458 81 A N 1.127 123.708 122.820 -0.398 0.000 1.877 81 A HA -0.160 4.157 4.320 -0.005 0.000 0.216 81 A C 2.535 180.113 177.584 -0.010 0.000 1.186 81 A CA 1.683 53.666 52.037 -0.091 0.000 0.620 81 A CB -0.839 18.158 19.000 -0.005 0.000 0.822 81 A HN 0.234 nan 8.150 nan 0.000 0.443 82 V N -2.184 117.690 119.914 -0.066 0.000 2.515 82 V HA -0.158 3.959 4.120 -0.005 0.000 0.250 82 V C 1.978 178.053 176.094 -0.032 0.000 1.058 82 V CA 2.188 64.464 62.300 -0.041 0.000 1.064 82 V CB -0.863 30.913 31.823 -0.077 0.000 0.675 82 V HN 0.470 nan 8.190 nan 0.000 0.461 83 K N 1.050 121.417 120.400 -0.055 0.000 2.148 83 K HA 0.105 4.422 4.320 -0.005 0.000 0.204 83 K C 2.409 179.019 176.600 0.017 0.000 1.050 83 K CA 1.328 57.596 56.287 -0.031 0.000 0.942 83 K CB -0.426 32.042 32.500 -0.052 0.000 0.724 83 K HN 0.578 nan 8.250 nan 0.000 0.446 84 A N 1.264 124.120 122.820 0.060 0.000 1.930 84 A HA -0.116 4.201 4.320 -0.005 0.000 0.217 84 A C 2.056 179.685 177.584 0.075 0.000 1.175 84 A CA 1.163 53.272 52.037 0.120 0.000 0.627 84 A CB -0.511 18.651 19.000 0.270 0.000 0.815 84 A HN 0.150 nan 8.150 nan 0.000 0.443 85 L N -0.576 120.683 121.223 0.060 0.000 2.093 85 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 85 L C 2.799 179.683 176.870 0.024 0.000 1.085 85 L CA 1.326 56.191 54.840 0.042 0.000 0.755 85 L CB -0.314 41.769 42.059 0.040 0.000 0.904 85 L HN 0.303 nan 8.230 nan 0.000 0.435 86 S N -0.214 115.495 115.700 0.015 0.000 2.382 86 S HA -0.145 4.322 4.470 -0.005 0.000 0.228 86 S C 2.166 176.771 174.600 0.008 0.000 1.027 86 S CA 1.150 59.353 58.200 0.005 0.000 0.991 86 S CB -0.214 62.983 63.200 -0.005 0.000 0.823 86 S HN 0.502 nan 8.310 nan 0.000 0.469 87 A N 1.348 124.178 122.820 0.017 0.000 1.930 87 A HA 0.198 4.515 4.320 -0.005 0.000 0.217 87 A C 2.299 179.892 177.584 0.015 0.000 1.175 87 A CA 1.497 53.544 52.037 0.017 0.000 0.627 87 A CB -0.875 18.142 19.000 0.028 0.000 0.815 87 A HN 0.500 nan 8.150 nan 0.000 0.443 88 A N -0.172 122.659 122.820 0.020 0.000 1.969 88 A HA -0.109 4.208 4.320 -0.005 0.000 0.218 88 A C 2.065 179.653 177.584 0.006 0.000 1.169 88 A CA 1.652 53.698 52.037 0.015 0.000 0.635 88 A CB -0.351 18.662 19.000 0.021 0.000 0.810 88 A HN 0.536 nan 8.150 nan 0.000 0.445 89 K N -0.328 120.075 120.400 0.005 0.000 2.057 89 K HA -0.031 4.286 4.320 -0.005 0.000 0.207 89 K C 1.794 178.389 176.600 -0.008 0.000 1.049 89 K CA 1.151 57.436 56.287 -0.003 0.000 0.931 89 K CB -0.227 32.270 32.500 -0.004 0.000 0.714 89 K HN 0.411 nan 8.250 nan 0.000 0.440 90 A N 0.639 123.457 122.820 -0.004 0.000 2.278 90 A HA 0.068 4.385 4.320 -0.005 0.000 0.212 90 A C 0.500 178.081 177.584 -0.005 0.000 1.213 90 A CA 0.098 52.132 52.037 -0.006 0.000 0.840 90 A CB 0.116 19.113 19.000 -0.004 0.000 0.866 90 A HN 0.120 nan 8.150 nan 0.000 0.489 91 S N -1.756 113.942 115.700 -0.003 0.000 2.569 91 S HA 0.465 4.932 4.470 -0.005 0.000 0.280 91 S C 0.779 175.378 174.600 -0.003 0.000 1.111 91 S CA 0.308 58.507 58.200 -0.001 0.000 0.887 91 S CB 1.498 64.700 63.200 0.003 0.000 1.095 91 S HN 0.518 nan 8.310 nan 0.000 0.476 92 T N -0.756 113.798 114.554 -0.000 0.000 3.054 92 T HA 0.236 4.583 4.350 -0.005 0.000 0.255 92 T C 0.095 174.801 174.700 0.011 0.000 1.035 92 T CA -0.136 61.966 62.100 0.003 0.000 0.941 92 T CB -0.155 68.717 68.868 0.006 0.000 1.026 92 T HN 0.474 nan 8.240 nan 0.000 0.533 93 D N 3.120 123.525 120.400 0.008 0.000 2.339 93 D HA 0.217 4.854 4.640 -0.005 0.000 0.256 93 D C -1.677 174.628 176.300 0.009 0.000 1.214 93 D CA -2.408 51.598 54.000 0.009 0.000 0.877 93 D CB 1.887 42.691 40.800 0.006 0.000 1.111 93 D HN 0.027 nan 8.370 nan 0.000 0.478 94 P HA -0.094 nan 4.420 nan 0.000 0.223 94 P C 0.894 178.195 177.300 0.003 0.000 1.144 94 P CA 0.856 63.962 63.100 0.010 0.000 0.783 94 P CB 0.170 31.878 31.700 0.012 0.000 0.771 95 A N -0.057 122.762 122.820 -0.000 0.000 1.972 95 A HA -0.186 4.131 4.320 -0.005 0.000 0.219 95 A C 2.258 179.836 177.584 -0.010 0.000 1.169 95 A CA 2.403 54.435 52.037 -0.008 0.000 0.635 95 A CB -1.886 17.110 19.000 -0.008 0.000 0.810 95 A HN 0.361 nan 8.150 nan 0.000 0.446 96 T N -2.899 111.655 114.554 -0.000 0.000 2.857 96 T HA 0.045 4.392 4.350 -0.005 0.000 0.266 96 T C 1.917 176.622 174.700 0.009 0.000 1.048 96 T CA 1.519 63.623 62.100 0.006 0.000 1.139 96 T CB -0.867 68.008 68.868 0.012 0.000 0.874 96 T HN 0.377 nan 8.240 nan 0.000 0.455 97 G N 0.897 109.702 108.800 0.008 0.000 2.422 97 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.218 97 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.218 97 G C 1.633 176.535 174.900 0.003 0.000 1.146 97 G CA 0.955 46.062 45.100 0.012 0.000 0.769 97 G HN 0.552 nan 8.290 nan 0.000 0.547 98 Q N 0.647 120.441 119.800 -0.010 0.000 2.084 98 Q HA -0.041 4.295 4.340 -0.005 0.000 0.202 98 Q C 2.383 178.347 176.000 -0.060 0.000 0.978 98 Q CA 1.947 57.733 55.803 -0.027 0.000 0.844 98 Q CB -0.338 28.381 28.738 -0.030 0.000 0.898 98 Q HN 0.514 nan 8.270 nan 0.000 0.426 99 K N -0.829 119.526 120.400 -0.075 0.000 2.063 99 K HA -0.164 4.153 4.320 -0.005 0.000 0.208 99 K C 1.880 178.390 176.600 -0.150 0.000 1.048 99 K CA 1.319 57.507 56.287 -0.164 0.000 0.928 99 K CB -0.330 32.102 32.500 -0.113 0.000 0.713 99 K HN 0.281 nan 8.250 nan 0.000 0.442 100 A N 1.186 124.010 122.820 0.007 0.000 1.902 100 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 100 A C 2.113 179.743 177.584 0.076 0.000 1.181 100 A CA 1.275 53.376 52.037 0.107 0.000 0.623 100 A CB -0.606 18.449 19.000 0.092 0.000 0.818 100 A HN 0.322 nan 8.150 nan 0.000 0.443 101 L N -0.378 120.859 121.223 0.024 0.000 2.079 101 L HA -0.214 4.123 4.340 -0.005 0.000 0.210 101 L C 2.024 178.899 176.870 0.008 0.000 1.081 101 L CA 1.465 56.318 54.840 0.022 0.000 0.752 101 L CB -0.585 41.478 42.059 0.007 0.000 0.896 101 L HN 0.333 nan 8.230 nan 0.000 0.433 102 D N -1.026 119.338 120.400 -0.059 0.000 2.144 102 D HA -0.195 4.442 4.640 -0.005 0.000 0.200 102 D C 2.068 178.345 176.300 -0.038 0.000 0.978 102 D CA 1.333 55.276 54.000 -0.094 0.000 0.833 102 D CB -0.160 40.518 40.800 -0.203 0.000 0.961 102 D HN 0.274 nan 8.370 nan 0.000 0.470 103 Y N 0.913 121.226 120.300 0.020 0.000 2.200 103 Y HA -0.007 4.541 4.550 -0.003 0.000 0.290 103 Y C 2.436 178.352 175.900 0.026 0.000 1.137 103 Y CA 0.069 58.182 58.100 0.021 0.000 1.163 103 Y CB -0.618 37.852 38.460 0.017 0.000 0.988 103 Y HN -0.037 nan 8.280 nan 0.000 0.518 104 I N -0.565 120.118 120.570 0.188 0.000 2.226 104 I HA -0.341 3.826 4.170 -0.005 0.000 0.245 104 I C 2.525 178.697 176.117 0.093 0.000 1.100 104 I CA 1.268 62.638 61.300 0.117 0.000 1.374 104 I CB -0.567 37.483 38.000 0.083 0.000 1.057 104 I HN 0.156 nan 8.210 nan 0.000 0.413 105 A N -0.040 122.830 122.820 0.082 0.000 1.933 105 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 105 A C 2.256 179.896 177.584 0.093 0.000 1.175 105 A CA 1.505 53.588 52.037 0.077 0.000 0.628 105 A CB -0.533 18.499 19.000 0.053 0.000 0.814 105 A HN 0.471 nan 8.150 nan 0.000 0.444 106 Q N -0.653 119.209 119.800 0.102 0.000 2.079 106 Q HA -0.095 4.241 4.340 -0.005 0.000 0.200 106 Q C 2.023 178.072 176.000 0.081 0.000 0.974 106 Q CA 1.504 57.367 55.803 0.099 0.000 0.840 106 Q CB -0.280 28.537 28.738 0.131 0.000 0.898 106 Q HN 0.756 nan 8.270 nan 0.000 0.430 107 I N 0.612 121.237 120.570 0.092 0.000 2.226 107 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 107 I C 1.978 178.168 176.117 0.122 0.000 1.100 107 I CA 1.314 62.669 61.300 0.092 0.000 1.374 107 I CB -0.232 37.840 38.000 0.119 0.000 1.057 107 I HN 0.228 nan 8.210 nan 0.000 0.413 108 D N 1.052 121.515 120.400 0.104 0.000 2.123 108 D HA -0.276 4.361 4.640 -0.005 0.000 0.196 108 D C 2.201 178.658 176.300 0.263 0.000 0.992 108 D CA 1.521 55.601 54.000 0.134 0.000 0.833 108 D CB 0.040 40.934 40.800 0.157 0.000 0.954 108 D HN 0.124 nan 8.370 nan 0.000 0.455 109 K N -0.050 120.472 120.400 0.203 0.000 2.026 109 K HA -0.117 4.200 4.320 -0.005 0.000 0.208 109 K C 2.167 178.851 176.600 0.140 0.000 1.048 109 K CA 1.252 57.659 56.287 0.200 0.000 0.929 109 K CB -0.187 32.390 32.500 0.129 0.000 0.713 109 K HN 0.234 nan 8.250 nan 0.000 0.439 110 I N 0.469 121.051 120.570 0.020 0.000 2.286 110 I HA -0.235 3.932 4.170 -0.005 0.000 0.248 110 I C 2.170 178.232 176.117 -0.090 0.000 1.115 110 I CA 0.999 62.170 61.300 -0.214 0.000 1.392 110 I CB -0.266 37.436 38.000 -0.496 0.000 1.065 110 I HN 0.209 nan 8.210 nan 0.000 0.418 111 F N 0.842 120.741 119.950 -0.085 0.000 2.095 111 F HA -0.253 4.270 4.527 -0.006 0.000 0.298 111 F C 2.044 177.642 175.800 -0.337 0.000 1.104 111 F CA 1.667 59.517 58.000 -0.249 0.000 1.232 111 F CB -0.512 38.164 39.000 -0.540 0.000 0.987 111 F HN -0.009 nan 8.300 nan 0.000 0.475 112 W N 0.924 122.258 121.300 0.056 0.000 2.425 112 W HA -0.051 4.607 4.660 -0.003 0.000 0.277 112 W C 2.364 178.828 176.519 -0.093 0.000 1.231 112 W CA 1.006 58.320 57.345 -0.052 0.000 1.248 112 W CB -0.320 29.189 29.460 0.082 0.000 1.117 112 W HN 0.076 nan 8.180 nan 0.000 0.568 113 E N -0.349 119.932 120.200 0.135 0.000 2.072 113 E HA -0.202 4.145 4.350 -0.005 0.000 0.191 113 E C 2.261 178.900 176.600 0.065 0.000 0.985 113 E CA 2.029 58.502 56.400 0.122 0.000 0.801 113 E CB -0.378 29.423 29.700 0.169 0.000 0.750 113 E HN 0.247 nan 8.360 nan 0.000 0.452 114 T N -0.491 114.037 114.554 -0.043 0.000 2.962 114 T HA -0.053 4.294 4.350 -0.005 0.000 0.270 114 T C 1.671 176.307 174.700 -0.106 0.000 1.088 114 T CA 0.627 62.682 62.100 -0.075 0.000 1.127 114 T CB 0.060 68.726 68.868 -0.337 0.000 0.883 114 T HN -0.108 nan 8.240 nan 0.000 0.493 115 K N 1.302 121.579 120.400 -0.204 0.000 2.228 115 K HA 0.063 4.380 4.320 -0.005 0.000 0.202 115 K C 2.417 179.032 176.600 0.025 0.000 1.051 115 K CA 0.839 57.041 56.287 -0.143 0.000 0.960 115 K CB -0.197 32.167 32.500 -0.227 0.000 0.743 115 K HN 0.545 nan 8.250 nan 0.000 0.458 116 K N 1.218 121.657 120.400 0.065 0.000 2.116 116 K HA 0.048 4.365 4.320 -0.005 0.000 0.203 116 K C 0.949 177.583 176.600 0.057 0.000 1.052 116 K CA 0.509 56.843 56.287 0.077 0.000 0.952 116 K CB -0.044 32.510 32.500 0.089 0.000 0.729 116 K HN -0.068 nan 8.250 nan 0.000 0.446 117 A N 0.000 122.855 122.820 0.058 0.000 2.254 117 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 117 A CA 0.000 52.069 52.037 0.053 0.000 0.836 117 A CB 0.000 19.041 19.000 0.068 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486