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 3erj_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLKQVIVVRD DLKLSRGKLA VQVAHAAIIG YLKSDSSLRR KWLDEGQKKV DATA SEQUENCE VLKVKSLEEL LGIKHKAESL GLVTGLVQDA GLTEVPPGTI TAVVIGPDEE DATA SEQUENCE RKIDKVTGNL PLLKLE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.746 174.700 0.077 0.000 1.109 2 T CA 0.000 62.135 62.100 0.058 0.000 1.349 2 T CB 0.000 68.898 68.868 0.050 0.000 0.612 3 L N 3.832 125.129 121.223 0.123 0.000 2.375 3 L HA 0.806 5.145 4.340 -0.000 0.000 0.268 3 L C 0.025 177.031 176.870 0.227 0.000 1.058 3 L CA -0.906 54.031 54.840 0.161 0.000 0.803 3 L CB 1.717 43.918 42.059 0.237 0.000 1.212 3 L HN 0.685 nan 8.230 nan 0.000 0.451 4 K N 1.541 122.035 120.400 0.157 0.000 2.578 4 K HA 0.292 4.612 4.320 -0.000 0.000 0.269 4 K C -1.764 174.851 176.600 0.025 0.000 0.941 4 K CA -0.692 55.711 56.287 0.193 0.000 0.847 4 K CB 2.329 34.905 32.500 0.126 0.000 1.397 4 K HN 0.586 nan 8.250 nan 0.000 0.422 5 Q N 3.136 122.996 119.800 0.100 0.000 2.333 5 Q HA 0.480 4.820 4.340 -0.000 0.000 0.267 5 Q C -1.584 174.440 176.000 0.040 0.000 1.012 5 Q CA -0.857 54.907 55.803 -0.066 0.000 0.824 5 Q CB 2.012 30.660 28.738 -0.150 0.000 1.290 5 Q HN 0.401 nan 8.270 nan 0.000 0.449 6 V N 5.782 125.694 119.914 -0.003 0.000 2.459 6 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 6 V C -0.287 175.816 176.094 0.016 0.000 1.029 6 V CA -0.573 61.739 62.300 0.019 0.000 0.874 6 V CB 1.624 33.452 31.823 0.008 0.000 0.985 6 V HN 0.733 nan 8.190 nan 0.000 0.438 7 I N 4.883 125.472 120.570 0.032 0.000 2.406 7 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 7 I C -0.808 175.325 176.117 0.026 0.000 0.999 7 I CA -0.752 60.566 61.300 0.031 0.000 1.124 7 I CB 2.115 40.142 38.000 0.044 0.000 1.289 7 I HN 0.277 nan 8.210 nan 0.000 0.441 8 V N 7.047 126.974 119.914 0.022 0.000 2.487 8 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 8 V C -0.132 175.974 176.094 0.021 0.000 1.028 8 V CA -0.656 61.656 62.300 0.020 0.000 0.860 8 V CB 1.977 33.810 31.823 0.017 0.000 0.991 8 V HN 0.408 nan 8.190 nan 0.000 0.427 9 V N 4.439 124.364 119.914 0.019 0.000 2.864 9 V HA 0.567 4.687 4.120 -0.000 0.000 0.314 9 V C 0.055 176.158 176.094 0.016 0.000 1.073 9 V CA -1.079 61.233 62.300 0.019 0.000 0.956 9 V CB 2.270 34.102 31.823 0.016 0.000 1.023 9 V HN 0.813 nan 8.190 nan 0.000 0.435 10 R N 1.752 122.261 120.500 0.016 0.000 2.459 10 R HA 0.338 4.678 4.340 -0.000 0.000 0.281 10 R C 0.048 176.355 176.300 0.011 0.000 1.050 10 R CA -0.285 55.823 56.100 0.013 0.000 1.055 10 R CB 0.716 31.024 30.300 0.014 0.000 1.045 10 R HN 0.934 nan 8.270 nan 0.000 0.495 11 D N 0.295 120.700 120.400 0.009 0.000 2.469 11 D HA -0.106 4.534 4.640 -0.000 0.000 0.213 11 D C 0.390 176.694 176.300 0.007 0.000 1.135 11 D CA 0.113 54.118 54.000 0.008 0.000 0.834 11 D CB 0.181 40.985 40.800 0.007 0.000 1.009 11 D HN 0.584 nan 8.370 nan 0.000 0.507 12 D N 0.868 121.272 120.400 0.007 0.000 2.336 12 D HA -0.023 4.617 4.640 -0.000 0.000 0.229 12 D C 0.447 176.752 176.300 0.007 0.000 1.061 12 D CA -0.144 53.860 54.000 0.007 0.000 0.875 12 D CB 0.169 40.973 40.800 0.006 0.000 0.904 12 D HN 0.260 nan 8.370 nan 0.000 0.525 13 L N 0.484 121.712 121.223 0.008 0.000 2.334 13 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 13 L C 0.890 177.764 176.870 0.008 0.000 1.036 13 L CA -1.008 53.837 54.840 0.009 0.000 0.807 13 L CB 1.580 43.646 42.059 0.012 0.000 1.231 13 L HN -0.366 nan 8.230 nan 0.000 0.438 14 K N 3.235 123.639 120.400 0.007 0.000 3.245 14 K HA 0.199 4.519 4.320 -0.000 0.000 0.285 14 K C -0.735 175.869 176.600 0.007 0.000 1.156 14 K CA -0.007 56.284 56.287 0.006 0.000 1.162 14 K CB -0.868 31.636 32.500 0.006 0.000 1.365 14 K HN 0.242 nan 8.250 nan 0.000 0.316 15 L N 0.857 122.084 121.223 0.007 0.000 2.295 15 L HA 0.141 4.481 4.340 -0.000 0.000 0.285 15 L C 0.784 177.656 176.870 0.003 0.000 1.035 15 L CA -0.152 54.691 54.840 0.006 0.000 0.806 15 L CB 1.429 43.492 42.059 0.008 0.000 1.214 15 L HN 0.233 nan 8.230 nan 0.000 0.426 16 S N 3.217 118.918 115.700 0.001 0.000 2.589 16 S HA 0.241 4.711 4.470 -0.000 0.000 0.265 16 S C 1.301 175.899 174.600 -0.004 0.000 1.342 16 S CA -0.372 57.828 58.200 -0.001 0.000 1.005 16 S CB 0.619 63.818 63.200 -0.001 0.000 0.909 16 S HN 0.605 nan 8.310 nan 0.000 0.555 17 R N 0.972 121.469 120.500 -0.004 0.000 2.103 17 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 17 R C 2.529 178.822 176.300 -0.012 0.000 1.142 17 R CA 1.530 57.626 56.100 -0.007 0.000 0.960 17 R CB -1.246 29.051 30.300 -0.006 0.000 0.858 17 R HN 0.878 nan 8.270 nan 0.000 0.439 18 G N 1.277 110.069 108.800 -0.012 0.000 2.422 18 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 18 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 18 G C 1.212 176.097 174.900 -0.025 0.000 1.146 18 G CA 0.552 45.642 45.100 -0.018 0.000 0.769 18 G HN 0.271 nan 8.290 nan 0.000 0.547 19 K N -0.183 120.206 120.400 -0.018 0.000 2.155 19 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 19 K C 2.440 179.023 176.600 -0.028 0.000 1.052 19 K CA 0.354 56.630 56.287 -0.019 0.000 0.948 19 K CB -0.178 32.321 32.500 -0.003 0.000 0.728 19 K HN 0.262 nan 8.250 nan 0.000 0.448 20 L N 0.575 121.786 121.223 -0.020 0.000 2.056 20 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 20 L C 2.588 179.436 176.870 -0.037 0.000 1.078 20 L CA 0.947 55.776 54.840 -0.019 0.000 0.749 20 L CB -0.566 41.488 42.059 -0.008 0.000 0.901 20 L HN 0.172 nan 8.230 nan 0.000 0.433 21 A N -0.325 122.470 122.820 -0.041 0.000 1.940 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 21 A C 2.338 179.864 177.584 -0.097 0.000 1.176 21 A CA 1.700 53.706 52.037 -0.051 0.000 0.631 21 A CB -0.748 18.228 19.000 -0.040 0.000 0.814 21 A HN 0.206 nan 8.150 nan 0.000 0.446 22 V N 0.018 119.852 119.914 -0.134 0.000 2.358 22 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 22 V C 2.702 178.531 176.094 -0.442 0.000 1.047 22 V CA 1.986 64.120 62.300 -0.277 0.000 1.035 22 V CB -0.677 31.006 31.823 -0.232 0.000 0.658 22 V HN 0.553 nan 8.190 nan 0.000 0.452 23 Q N -0.354 119.315 119.800 -0.218 0.000 2.124 23 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 23 Q C 2.357 178.332 176.000 -0.042 0.000 0.977 23 Q CA 1.393 57.145 55.803 -0.084 0.000 0.850 23 Q CB -0.792 27.955 28.738 0.016 0.000 0.901 23 Q HN 0.557 nan 8.270 nan 0.000 0.429 24 V N 1.341 121.224 119.914 -0.051 0.000 2.295 24 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 24 V C 2.395 178.487 176.094 -0.003 0.000 1.049 24 V CA 1.794 64.089 62.300 -0.009 0.000 1.024 24 V CB -1.133 30.685 31.823 -0.008 0.000 0.648 24 V HN 0.338 nan 8.190 nan 0.000 0.447 25 A N -1.033 121.750 122.820 -0.061 0.000 1.933 25 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 25 A C 1.981 179.593 177.584 0.048 0.000 1.175 25 A CA 2.098 54.116 52.037 -0.033 0.000 0.628 25 A CB -0.858 18.089 19.000 -0.088 0.000 0.814 25 A HN 0.750 nan 8.150 nan 0.000 0.444 26 H N -0.842 118.246 119.070 0.030 0.000 2.326 26 H HA 0.003 4.559 4.556 0.000 0.000 0.301 26 H C 2.567 177.917 175.328 0.036 0.000 1.081 26 H CA 0.787 56.853 56.048 0.030 0.000 1.334 26 H CB 0.003 29.779 29.762 0.023 0.000 1.385 26 H HN 0.562 nan 8.280 nan 0.000 0.504 27 A N 1.305 124.223 122.820 0.165 0.000 1.908 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 27 A C 2.561 180.201 177.584 0.094 0.000 1.181 27 A CA 1.491 53.590 52.037 0.102 0.000 0.627 27 A CB -1.033 18.011 19.000 0.073 0.000 0.818 27 A HN 0.482 nan 8.150 nan 0.000 0.445 28 A N 0.003 122.887 122.820 0.107 0.000 1.865 28 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 28 A C 2.159 179.840 177.584 0.162 0.000 1.191 28 A CA 1.727 53.848 52.037 0.140 0.000 0.623 28 A CB -0.670 18.419 19.000 0.148 0.000 0.826 28 A HN 0.515 nan 8.150 nan 0.000 0.444 29 I N -0.511 120.146 120.570 0.145 0.000 2.179 29 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 29 I C 2.347 178.560 176.117 0.161 0.000 1.088 29 I CA 1.328 62.722 61.300 0.155 0.000 1.357 29 I CB -0.338 37.736 38.000 0.123 0.000 1.051 29 I HN 0.317 nan 8.210 nan 0.000 0.409 30 I N 0.723 121.360 120.570 0.110 0.000 2.163 30 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 30 I C 2.662 178.808 176.117 0.047 0.000 1.085 30 I CA 1.743 63.085 61.300 0.070 0.000 1.347 30 I CB -0.882 37.146 38.000 0.046 0.000 1.044 30 I HN 0.279 nan 8.210 nan 0.000 0.408 31 G N -0.268 108.554 108.800 0.036 0.000 2.418 31 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.217 31 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.217 31 G C 1.636 176.504 174.900 -0.054 0.000 1.158 31 G CA 0.770 45.848 45.100 -0.036 0.000 0.771 31 G HN 0.412 nan 8.290 nan 0.000 0.545 32 Y N 1.082 121.329 120.300 -0.088 0.000 2.145 32 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 32 Y C 2.555 178.444 175.900 -0.018 0.000 1.145 32 Y CA 1.357 59.425 58.100 -0.052 0.000 1.148 32 Y CB -0.183 38.342 38.460 0.108 0.000 0.981 32 Y HN 0.095 nan 8.280 nan 0.000 0.507 33 L N 0.205 121.481 121.223 0.087 0.000 2.131 33 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 33 L C 1.982 178.798 176.870 -0.089 0.000 1.092 33 L CA 1.574 56.412 54.840 -0.003 0.000 0.759 33 L CB -0.419 41.691 42.059 0.084 0.000 0.903 33 L HN 0.188 nan 8.230 nan 0.000 0.435 34 K N -0.955 119.394 120.400 -0.084 0.000 2.393 34 K HA 0.115 4.435 4.320 -0.000 0.000 0.193 34 K C 0.679 177.204 176.600 -0.126 0.000 1.026 34 K CA -0.127 56.107 56.287 -0.088 0.000 1.064 34 K CB 0.373 32.836 32.500 -0.062 0.000 0.833 34 K HN 0.115 nan 8.250 nan 0.000 0.521 35 S N 1.366 116.953 115.700 -0.189 0.000 2.632 35 S HA 0.030 4.500 4.470 -0.000 0.000 0.271 35 S C -0.251 174.233 174.600 -0.194 0.000 1.260 35 S CA -0.770 57.308 58.200 -0.203 0.000 1.010 35 S CB 1.133 64.174 63.200 -0.266 0.000 0.965 35 S HN 0.202 nan 8.310 nan 0.000 0.534 36 D N 0.713 121.027 120.400 -0.145 0.000 2.449 36 D HA 0.062 4.702 4.640 -0.000 0.000 0.236 36 D C 1.384 177.612 176.300 -0.120 0.000 1.149 36 D CA 0.474 54.408 54.000 -0.109 0.000 0.878 36 D CB 0.733 41.487 40.800 -0.076 0.000 1.198 36 D HN 0.375 nan 8.370 nan 0.000 0.446 37 S N 1.817 117.462 115.700 -0.092 0.000 2.368 37 S HA -0.238 4.232 4.470 -0.000 0.000 0.225 37 S C 2.043 176.626 174.600 -0.029 0.000 1.030 37 S CA 1.267 59.423 58.200 -0.073 0.000 0.999 37 S CB -0.665 62.511 63.200 -0.041 0.000 0.844 37 S HN 0.451 nan 8.310 nan 0.000 0.459 38 S N 1.227 116.916 115.700 -0.018 0.000 2.355 38 S HA 0.071 4.540 4.470 -0.000 0.000 0.222 38 S C 1.879 176.492 174.600 0.021 0.000 1.031 38 S CA 1.049 59.252 58.200 0.006 0.000 0.993 38 S CB -0.717 62.484 63.200 0.001 0.000 0.859 38 S HN 0.558 nan 8.310 nan 0.000 0.453 39 L N 1.956 123.177 121.223 -0.003 0.000 2.012 39 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 39 L C 2.863 179.771 176.870 0.062 0.000 1.073 39 L CA 2.026 56.870 54.840 0.007 0.000 0.748 39 L CB -0.484 41.545 42.059 -0.050 0.000 0.891 39 L HN 0.513 nan 8.230 nan 0.000 0.431 40 R N -0.988 119.525 120.500 0.021 0.000 2.189 40 R HA -0.146 4.194 4.340 -0.000 0.000 0.218 40 R C 2.248 178.750 176.300 0.336 0.000 1.074 40 R CA 0.575 56.770 56.100 0.158 0.000 0.991 40 R CB -0.412 29.796 30.300 -0.154 0.000 0.883 40 R HN 0.183 nan 8.270 nan 0.000 0.457 41 R N 1.974 122.588 120.500 0.189 0.000 2.073 41 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 41 R C 1.914 178.313 176.300 0.164 0.000 1.120 41 R CA 1.649 57.854 56.100 0.176 0.000 0.967 41 R CB -0.280 30.081 30.300 0.102 0.000 0.862 41 R HN 0.309 nan 8.270 nan 0.000 0.436 42 K N -0.914 119.577 120.400 0.151 0.000 2.097 42 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 42 K C 1.960 178.678 176.600 0.197 0.000 1.050 42 K CA 1.438 57.806 56.287 0.134 0.000 0.938 42 K CB -0.359 32.205 32.500 0.107 0.000 0.718 42 K HN 0.135 nan 8.250 nan 0.000 0.442 43 W N 1.573 122.900 121.300 0.045 0.000 2.355 43 W HA -0.180 4.479 4.660 -0.000 0.000 0.309 43 W C 1.388 177.942 176.519 0.058 0.000 1.206 43 W CA 1.445 58.822 57.345 0.054 0.000 1.284 43 W CB -0.468 29.037 29.460 0.074 0.000 1.145 43 W HN 0.002 nan 8.180 nan 0.000 0.502 44 L N 0.382 121.661 121.223 0.094 0.000 2.042 44 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 44 L C 2.165 178.960 176.870 -0.125 0.000 1.076 44 L CA 1.859 56.610 54.840 -0.148 0.000 0.749 44 L CB -1.002 41.070 42.059 0.022 0.000 0.893 44 L HN -0.094 nan 8.230 nan 0.000 0.432 45 D N -0.071 120.316 120.400 -0.021 0.000 2.219 45 D HA -0.152 4.488 4.640 -0.000 0.000 0.205 45 D C 1.735 178.011 176.300 -0.041 0.000 0.970 45 D CA 0.977 54.964 54.000 -0.023 0.000 0.851 45 D CB -0.056 40.752 40.800 0.014 0.000 0.943 45 D HN 0.434 nan 8.370 nan 0.000 0.488 46 E N -0.552 119.621 120.200 -0.044 0.000 2.489 46 E HA 0.232 4.582 4.350 -0.000 0.000 0.193 46 E C 0.925 177.463 176.600 -0.104 0.000 1.057 46 E CA 0.211 56.587 56.400 -0.040 0.000 0.866 46 E CB 0.422 30.134 29.700 0.020 0.000 0.916 46 E HN 0.256 nan 8.360 nan 0.000 0.500 47 G N 2.472 111.161 108.800 -0.185 0.000 2.144 47 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 47 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 47 G C 0.204 174.861 174.900 -0.404 0.000 0.988 47 G CA -0.022 44.942 45.100 -0.227 0.000 0.659 47 G HN 0.403 nan 8.290 nan 0.000 0.522 48 Q N -0.891 118.458 119.800 -0.752 0.000 2.431 48 Q HA -0.274 4.066 4.340 -0.000 0.000 0.344 48 Q C 0.217 175.804 176.000 -0.688 0.000 1.384 48 Q CA 1.651 56.473 55.803 -1.636 0.000 0.984 48 Q CB -1.505 26.199 28.738 -1.724 0.000 1.204 48 Q HN 0.778 nan 8.270 nan 0.000 0.392 49 K N 1.442 121.724 120.400 -0.196 0.000 2.489 49 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 49 K C -0.525 176.276 176.600 0.336 0.000 1.000 49 K CA 0.553 56.903 56.287 0.104 0.000 1.012 49 K CB 0.540 33.120 32.500 0.134 0.000 0.903 49 K HN 0.404 nan 8.250 nan 0.000 0.485 50 K N 1.983 122.505 120.400 0.204 0.000 2.512 50 K HA 0.488 4.808 4.320 -0.000 0.000 0.263 50 K C -1.777 174.894 176.600 0.118 0.000 0.966 50 K CA -1.023 55.392 56.287 0.213 0.000 0.851 50 K CB 2.473 35.103 32.500 0.217 0.000 1.395 50 K HN 0.287 nan 8.250 nan 0.000 0.440 51 V N 1.807 121.780 119.914 0.098 0.000 2.686 51 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 51 V C -1.630 174.496 176.094 0.053 0.000 1.065 51 V CA -0.635 61.702 62.300 0.062 0.000 0.894 51 V CB 1.977 33.830 31.823 0.051 0.000 1.004 51 V HN 0.495 nan 8.190 nan 0.000 0.424 52 V N 7.972 127.911 119.914 0.041 0.000 2.384 52 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 52 V C -0.059 176.050 176.094 0.025 0.000 1.020 52 V CA -0.366 61.954 62.300 0.034 0.000 0.850 52 V CB 1.215 33.056 31.823 0.030 0.000 0.987 52 V HN 0.761 nan 8.190 nan 0.000 0.436 53 L N 4.399 125.635 121.223 0.023 0.000 2.256 53 L HA 0.796 5.135 4.340 -0.000 0.000 0.261 53 L C -0.310 176.569 176.870 0.016 0.000 1.022 53 L CA -0.996 53.855 54.840 0.018 0.000 0.828 53 L CB 2.193 44.263 42.059 0.018 0.000 1.374 53 L HN 0.718 nan 8.230 nan 0.000 0.436 54 K N -0.369 120.039 120.400 0.014 0.000 2.482 54 K HA 0.831 5.150 4.320 -0.000 0.000 0.257 54 K C -1.360 175.247 176.600 0.012 0.000 0.969 54 K CA -0.838 55.456 56.287 0.012 0.000 0.842 54 K CB 2.429 34.935 32.500 0.011 0.000 1.359 54 K HN 0.390 nan 8.250 nan 0.000 0.441 55 V N -1.728 118.193 119.914 0.011 0.000 3.074 55 V HA 0.501 4.621 4.120 -0.000 0.000 0.314 55 V C -0.126 175.974 176.094 0.009 0.000 1.117 55 V CA -1.018 61.288 62.300 0.011 0.000 1.014 55 V CB 1.852 33.682 31.823 0.012 0.000 1.057 55 V HN 0.923 nan 8.190 nan 0.000 0.438 56 K N 0.980 121.385 120.400 0.008 0.000 2.358 56 K HA 0.387 4.707 4.320 -0.000 0.000 0.200 56 K C 0.274 176.878 176.600 0.006 0.000 1.030 56 K CA 0.628 56.919 56.287 0.007 0.000 1.097 56 K CB 0.664 33.167 32.500 0.006 0.000 0.862 56 K HN 0.946 nan 8.250 nan 0.000 0.534 57 S N -0.751 114.953 115.700 0.007 0.000 2.565 57 S HA 0.202 4.672 4.470 -0.000 0.000 0.269 57 S C 0.205 174.809 174.600 0.007 0.000 1.153 57 S CA -0.933 57.270 58.200 0.006 0.000 0.835 57 S CB 1.205 64.407 63.200 0.004 0.000 1.122 57 S HN 0.004 nan 8.310 nan 0.000 0.462 58 L N 1.385 122.612 121.223 0.006 0.000 2.093 58 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 58 L C 2.414 179.288 176.870 0.006 0.000 1.085 58 L CA 2.477 57.321 54.840 0.007 0.000 0.755 58 L CB -0.891 41.171 42.059 0.006 0.000 0.904 58 L HN 1.026 nan 8.230 nan 0.000 0.435 59 E N -0.503 119.699 120.200 0.002 0.000 2.077 59 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 59 E C 2.148 178.750 176.600 0.003 0.000 0.989 59 E CA 1.498 57.897 56.400 -0.002 0.000 0.800 59 E CB -0.195 29.502 29.700 -0.006 0.000 0.746 59 E HN 0.678 nan 8.360 nan 0.000 0.452 60 E N -0.131 120.072 120.200 0.006 0.000 2.072 60 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 60 E C 2.141 178.750 176.600 0.015 0.000 0.985 60 E CA 0.906 57.312 56.400 0.010 0.000 0.801 60 E CB -0.099 29.606 29.700 0.009 0.000 0.750 60 E HN 0.299 nan 8.360 nan 0.000 0.452 61 L N 0.938 122.169 121.223 0.014 0.000 2.012 61 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 61 L C 2.169 179.053 176.870 0.023 0.000 1.073 61 L CA 1.654 56.505 54.840 0.017 0.000 0.748 61 L CB -0.360 41.708 42.059 0.016 0.000 0.891 61 L HN 0.235 nan 8.230 nan 0.000 0.431 62 L N -1.059 120.177 121.223 0.022 0.000 2.217 62 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 62 L C 2.489 179.389 176.870 0.051 0.000 1.107 62 L CA 0.900 55.758 54.840 0.031 0.000 0.783 62 L CB -1.301 40.769 42.059 0.018 0.000 0.919 62 L HN 0.460 nan 8.230 nan 0.000 0.442 63 G N 0.514 109.337 108.800 0.037 0.000 2.422 63 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 63 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 63 G C 1.594 176.539 174.900 0.076 0.000 1.146 63 G CA 0.544 45.675 45.100 0.053 0.000 0.769 63 G HN 0.270 nan 8.290 nan 0.000 0.547 64 I N 0.237 120.836 120.570 0.048 0.000 2.252 64 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 64 I C 2.668 178.807 176.117 0.036 0.000 1.102 64 I CA 1.318 62.640 61.300 0.036 0.000 1.385 64 I CB -0.159 37.854 38.000 0.023 0.000 1.064 64 I HN 0.137 nan 8.210 nan 0.000 0.414 65 K N 0.366 120.791 120.400 0.043 0.000 2.057 65 K HA -0.296 4.024 4.320 -0.000 0.000 0.207 65 K C 2.288 178.912 176.600 0.041 0.000 1.049 65 K CA 1.849 58.156 56.287 0.033 0.000 0.931 65 K CB -0.193 32.329 32.500 0.037 0.000 0.714 65 K HN 0.299 nan 8.250 nan 0.000 0.440 66 H N 0.678 119.744 119.070 -0.008 0.000 2.321 66 H HA -0.095 4.460 4.556 -0.000 0.000 0.300 66 H C 2.033 177.356 175.328 -0.009 0.000 1.087 66 H CA 2.306 58.349 56.048 -0.008 0.000 1.319 66 H CB 0.095 29.853 29.762 -0.006 0.000 1.379 66 H HN 0.129 nan 8.280 nan 0.000 0.501 67 K N -0.234 120.171 120.400 0.009 0.000 2.032 67 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 67 K C 2.319 178.868 176.600 -0.084 0.000 1.048 67 K CA 1.186 57.450 56.287 -0.039 0.000 0.927 67 K CB -0.317 32.197 32.500 0.024 0.000 0.712 67 K HN 0.363 nan 8.250 nan 0.000 0.441 68 A N 1.256 124.042 122.820 -0.058 0.000 1.902 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 68 A C 1.832 179.363 177.584 -0.088 0.000 1.181 68 A CA 1.814 53.816 52.037 -0.059 0.000 0.623 68 A CB -0.494 18.481 19.000 -0.041 0.000 0.818 68 A HN 0.482 nan 8.150 nan 0.000 0.443 69 E N -0.134 119.996 120.200 -0.117 0.000 2.106 69 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 69 E C 2.216 178.718 176.600 -0.164 0.000 0.984 69 E CA 1.169 57.491 56.400 -0.130 0.000 0.806 69 E CB -0.143 29.479 29.700 -0.130 0.000 0.750 69 E HN 0.571 nan 8.360 nan 0.000 0.458 70 S N 0.913 116.469 115.700 -0.240 0.000 2.399 70 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 70 S C 1.878 176.412 174.600 -0.111 0.000 1.022 70 S CA 0.707 58.784 58.200 -0.205 0.000 0.983 70 S CB -0.049 63.007 63.200 -0.240 0.000 0.803 70 S HN 0.213 nan 8.310 nan 0.000 0.480 71 L N 0.265 121.432 121.223 -0.092 0.000 2.395 71 L HA 0.143 4.482 4.340 -0.000 0.000 0.218 71 L C 1.773 178.609 176.870 -0.056 0.000 1.130 71 L CA 0.633 55.436 54.840 -0.061 0.000 0.826 71 L CB -0.410 41.620 42.059 -0.049 0.000 0.941 71 L HN 0.539 nan 8.230 nan 0.000 0.451 72 G N -0.089 108.672 108.800 -0.065 0.000 2.163 72 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.213 72 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.213 72 G C 0.110 174.976 174.900 -0.057 0.000 0.991 72 G CA -0.477 44.589 45.100 -0.057 0.000 0.653 72 G HN 0.145 nan 8.290 nan 0.000 0.518 73 L N 0.795 121.981 121.223 -0.061 0.000 2.418 73 L HA 0.549 4.888 4.340 -0.000 0.000 0.265 73 L C 1.104 177.933 176.870 -0.067 0.000 1.143 73 L CA -0.982 53.820 54.840 -0.064 0.000 0.809 73 L CB 1.283 43.305 42.059 -0.061 0.000 1.124 73 L HN -0.060 nan 8.230 nan 0.000 0.456 74 V N 1.143 121.012 119.914 -0.076 0.000 2.530 74 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 74 V C 0.485 176.536 176.094 -0.071 0.000 1.048 74 V CA -0.223 62.032 62.300 -0.076 0.000 0.997 74 V CB 1.131 32.898 31.823 -0.093 0.000 0.987 74 V HN 0.960 nan 8.190 nan 0.000 0.477 75 T N 1.679 116.200 114.554 -0.056 0.000 2.916 75 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 75 T C -0.210 174.471 174.700 -0.033 0.000 1.064 75 T CA -0.444 61.631 62.100 -0.042 0.000 1.011 75 T CB 2.186 71.035 68.868 -0.031 0.000 1.152 75 T HN 1.016 nan 8.240 nan 0.000 0.510 76 G N 0.243 109.030 108.800 -0.021 0.000 2.696 76 G HA2 0.629 4.589 3.960 -0.000 0.000 0.295 76 G HA3 0.629 4.589 3.960 -0.000 0.000 0.295 76 G C -1.800 173.101 174.900 0.002 0.000 1.398 76 G CA -0.947 44.147 45.100 -0.010 0.000 0.920 76 G HN 0.853 nan 8.290 nan 0.000 0.492 77 L N 0.644 121.870 121.223 0.005 0.000 2.334 77 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 77 L C -0.430 176.450 176.870 0.016 0.000 1.013 77 L CA -1.228 53.619 54.840 0.012 0.000 0.816 77 L CB 2.398 44.462 42.059 0.009 0.000 1.278 77 L HN 0.232 nan 8.230 nan 0.000 0.431 78 V N 2.535 122.466 119.914 0.028 0.000 2.357 78 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 78 V C -0.507 175.604 176.094 0.028 0.000 1.018 78 V CA -0.479 61.844 62.300 0.038 0.000 0.841 78 V CB 1.415 33.288 31.823 0.084 0.000 0.991 78 V HN 0.730 nan 8.190 nan 0.000 0.437 79 Q N 2.886 122.688 119.800 0.003 0.000 2.347 79 Q HA 0.346 4.686 4.340 -0.000 0.000 0.265 79 Q C -1.284 174.702 176.000 -0.024 0.000 1.024 79 Q CA -0.541 55.262 55.803 -0.001 0.000 0.731 79 Q CB 2.260 30.994 28.738 -0.007 0.000 1.245 79 Q HN 0.672 nan 8.270 nan 0.000 0.472 80 D N 1.548 121.950 120.400 0.003 0.000 2.443 80 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 80 D C 0.424 176.726 176.300 0.004 0.000 1.097 80 D CA -0.272 53.723 54.000 -0.008 0.000 0.865 80 D CB 1.470 42.329 40.800 0.097 0.000 1.034 80 D HN 0.645 nan 8.370 nan 0.000 0.511 81 A N 2.907 125.717 122.820 -0.017 0.000 2.216 81 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 81 A C 1.927 179.515 177.584 0.007 0.000 1.160 81 A CA 1.162 53.196 52.037 -0.005 0.000 0.725 81 A CB -0.225 18.767 19.000 -0.014 0.000 0.784 81 A HN 0.588 nan 8.150 nan 0.000 0.472 82 G N -0.568 108.243 108.800 0.019 0.000 2.511 82 G HA2 0.162 4.122 3.960 -0.000 0.000 0.217 82 G HA3 0.162 4.122 3.960 -0.000 0.000 0.217 82 G C 0.611 175.533 174.900 0.036 0.000 1.133 82 G CA -0.088 45.032 45.100 0.033 0.000 0.792 82 G HN 0.432 nan 8.290 nan 0.000 0.539 83 L N 2.284 123.530 121.223 0.039 0.000 2.369 83 L HA 0.187 4.527 4.340 -0.000 0.000 0.279 83 L C 1.542 178.425 176.870 0.022 0.000 1.108 83 L CA -0.139 54.721 54.840 0.033 0.000 0.852 83 L CB 1.128 43.209 42.059 0.037 0.000 1.169 83 L HN 0.130 nan 8.230 nan 0.000 0.452 84 T N -2.710 111.854 114.554 0.018 0.000 3.086 84 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 84 T C 0.967 175.673 174.700 0.011 0.000 1.074 84 T CA -0.120 61.987 62.100 0.013 0.000 0.988 84 T CB 0.171 69.046 68.868 0.012 0.000 0.988 84 T HN 0.425 nan 8.240 nan 0.000 0.530 85 E N 1.334 121.541 120.200 0.012 0.000 2.498 85 E HA 0.221 4.571 4.350 -0.000 0.000 0.203 85 E C 0.689 177.295 176.600 0.010 0.000 1.013 85 E CA 0.078 56.484 56.400 0.010 0.000 0.927 85 E CB 1.187 30.893 29.700 0.010 0.000 1.012 85 E HN 0.643 nan 8.360 nan 0.000 0.482 86 V N -0.526 119.395 119.914 0.012 0.000 2.815 86 V HA 0.611 4.731 4.120 -0.000 0.000 0.314 86 V C -2.517 173.583 176.094 0.009 0.000 1.064 86 V CA -2.463 59.843 62.300 0.011 0.000 0.952 86 V CB 1.767 33.598 31.823 0.014 0.000 1.020 86 V HN -0.195 nan 8.190 nan 0.000 0.439 87 P HA 0.281 nan 4.420 nan 0.000 0.270 87 P C -2.667 174.636 177.300 0.006 0.000 1.223 87 P CA -1.071 62.032 63.100 0.006 0.000 0.785 87 P CB -0.249 31.454 31.700 0.005 0.000 0.923 88 P HA -0.007 nan 4.420 nan 0.000 0.269 88 P C 0.877 178.178 177.300 0.003 0.000 1.209 88 P CA 0.897 63.999 63.100 0.003 0.000 0.776 88 P CB 0.066 31.767 31.700 0.001 0.000 0.876 89 G N 1.514 110.315 108.800 0.002 0.000 2.179 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 89 G C 0.335 175.238 174.900 0.005 0.000 0.977 89 G CA 0.266 45.367 45.100 0.002 0.000 0.641 89 G HN 0.671 nan 8.290 nan 0.000 0.533 90 T N 1.360 115.918 114.554 0.008 0.000 2.908 90 T HA 0.377 4.727 4.350 -0.000 0.000 0.301 90 T C 0.867 175.576 174.700 0.014 0.000 1.019 90 T CA 0.505 62.611 62.100 0.011 0.000 1.152 90 T CB 0.761 69.637 68.868 0.013 0.000 0.966 90 T HN 0.342 nan 8.240 nan 0.000 0.540 91 I N 3.823 124.402 120.570 0.015 0.000 2.304 91 I HA 0.177 4.346 4.170 -0.000 0.000 0.291 91 I C 1.699 177.830 176.117 0.023 0.000 1.018 91 I CA -0.436 60.875 61.300 0.018 0.000 1.260 91 I CB 1.414 39.423 38.000 0.015 0.000 1.390 91 I HN 0.797 nan 8.210 nan 0.000 0.475 92 T N 2.050 116.623 114.554 0.033 0.000 3.037 92 T HA 0.516 4.866 4.350 -0.000 0.000 0.252 92 T C 0.511 175.232 174.700 0.035 0.000 1.073 92 T CA 0.164 62.285 62.100 0.036 0.000 1.091 92 T CB 0.474 69.372 68.868 0.050 0.000 0.935 92 T HN 0.641 nan 8.240 nan 0.000 0.488 93 A N -0.101 122.741 122.820 0.037 0.000 2.566 93 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 93 A C -1.749 175.854 177.584 0.031 0.000 1.071 93 A CA -0.735 51.323 52.037 0.034 0.000 0.658 93 A CB 1.341 20.366 19.000 0.041 0.000 1.285 93 A HN 0.278 nan 8.150 nan 0.000 0.427 94 V N -0.094 119.836 119.914 0.026 0.000 2.876 94 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 94 V C -0.681 175.422 176.094 0.015 0.000 1.085 94 V CA -0.618 61.693 62.300 0.019 0.000 0.945 94 V CB 1.771 33.602 31.823 0.015 0.000 1.017 94 V HN 1.303 nan 8.190 nan 0.000 0.428 95 V N 5.402 125.319 119.914 0.006 0.000 2.680 95 V HA 0.696 4.816 4.120 -0.000 0.000 0.309 95 V C -1.012 175.064 176.094 -0.029 0.000 1.052 95 V CA -0.440 61.856 62.300 -0.006 0.000 0.908 95 V CB 1.908 33.731 31.823 -0.001 0.000 1.001 95 V HN 0.750 nan 8.190 nan 0.000 0.431 96 I N 6.090 126.633 120.570 -0.045 0.000 2.499 96 I HA 0.790 4.960 4.170 -0.000 0.000 0.288 96 I C 0.564 176.614 176.117 -0.111 0.000 1.048 96 I CA 0.249 61.510 61.300 -0.065 0.000 1.062 96 I CB 1.609 39.582 38.000 -0.044 0.000 1.238 96 I HN 1.079 nan 8.210 nan 0.000 0.426 97 G N 7.144 115.857 108.800 -0.145 0.000 2.632 97 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.224 97 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.224 97 G C -2.917 171.762 174.900 -0.368 0.000 1.341 97 G CA -0.954 44.009 45.100 -0.229 0.000 0.880 97 G HN 0.473 nan 8.290 nan 0.000 0.566 98 P HA 0.307 nan 4.420 nan 0.000 0.267 98 P C -0.486 176.619 177.300 -0.325 0.000 1.200 98 P CA 0.857 63.562 63.100 -0.659 0.000 0.772 98 P CB 1.334 32.188 31.700 -1.410 0.000 0.855 99 D N 0.274 120.558 120.400 -0.194 0.000 2.792 99 D HA 0.089 4.729 4.640 -0.000 0.000 0.335 99 D C -0.840 175.436 176.300 -0.040 0.000 1.353 99 D CA -0.410 53.531 54.000 -0.098 0.000 0.839 99 D CB 1.062 41.807 40.800 -0.091 0.000 1.396 99 D HN 0.191 nan 8.370 nan 0.000 0.479 100 E N 1.467 121.654 120.200 -0.021 0.000 2.585 100 E HA -0.057 4.293 4.350 -0.000 0.000 0.252 100 E C 0.743 177.344 176.600 0.003 0.000 0.981 100 E CA 0.455 56.856 56.400 0.001 0.000 0.943 100 E CB 0.848 30.546 29.700 -0.002 0.000 0.923 100 E HN 0.482 nan 8.360 nan 0.000 0.486 101 E N 4.327 124.539 120.200 0.021 0.000 2.085 101 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 101 E C 1.858 178.467 176.600 0.014 0.000 0.994 101 E CA 1.147 57.561 56.400 0.024 0.000 0.801 101 E CB 0.127 29.851 29.700 0.040 0.000 0.743 101 E HN 0.402 nan 8.360 nan 0.000 0.453 102 R N 0.650 121.157 120.500 0.012 0.000 2.120 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 102 R C 2.307 178.607 176.300 0.001 0.000 1.123 102 R CA 1.720 57.824 56.100 0.007 0.000 0.975 102 R CB -0.052 30.252 30.300 0.007 0.000 0.866 102 R HN 0.023 nan 8.270 nan 0.000 0.446 103 K N 0.325 120.723 120.400 -0.003 0.000 2.062 103 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 103 K C 1.989 178.582 176.600 -0.013 0.000 1.051 103 K CA 1.238 57.519 56.287 -0.010 0.000 0.941 103 K CB 0.013 32.503 32.500 -0.017 0.000 0.719 103 K HN 0.177 nan 8.250 nan 0.000 0.440 104 I N 1.345 121.907 120.570 -0.013 0.000 2.394 104 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 104 I C 1.379 177.493 176.117 -0.004 0.000 1.136 104 I CA 0.943 62.235 61.300 -0.014 0.000 1.425 104 I CB -0.265 37.725 38.000 -0.017 0.000 1.079 104 I HN 0.152 nan 8.210 nan 0.000 0.425 105 D N 1.335 121.737 120.400 0.002 0.000 2.218 105 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 105 D C 2.025 178.327 176.300 0.004 0.000 0.976 105 D CA 1.022 55.026 54.000 0.006 0.000 0.853 105 D CB -0.130 40.676 40.800 0.009 0.000 0.939 105 D HN 0.310 nan 8.370 nan 0.000 0.481 106 K N -0.096 120.304 120.400 0.000 0.000 2.362 106 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 106 K C 1.719 178.319 176.600 0.000 0.000 1.046 106 K CA 0.386 56.673 56.287 -0.000 0.000 0.952 106 K CB 0.462 32.959 32.500 -0.004 0.000 0.753 106 K HN 0.067 nan 8.250 nan 0.000 0.466 107 V N -0.051 119.863 119.914 -0.001 0.000 2.690 107 V HA -0.078 4.042 4.120 -0.000 0.000 0.240 107 V C 1.764 177.862 176.094 0.006 0.000 1.078 107 V CA 1.676 63.976 62.300 0.001 0.000 1.102 107 V CB 0.592 32.412 31.823 -0.005 0.000 0.800 107 V HN 0.382 nan 8.190 nan 0.000 0.479 108 T N -2.518 112.040 114.554 0.005 0.000 3.132 108 T HA 0.211 4.561 4.350 -0.000 0.000 0.274 108 T C 1.613 176.319 174.700 0.010 0.000 1.011 108 T CA 0.607 62.712 62.100 0.009 0.000 0.899 108 T CB 0.505 69.378 68.868 0.009 0.000 1.089 108 T HN 0.342 nan 8.240 nan 0.000 0.543 109 G N 1.679 110.484 108.800 0.009 0.000 2.586 109 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 109 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 109 G C 1.139 176.045 174.900 0.010 0.000 1.128 109 G CA 0.325 45.432 45.100 0.011 0.000 0.774 109 G HN 0.620 nan 8.290 nan 0.000 0.543 110 N N -0.737 117.969 118.700 0.010 0.000 2.170 110 N HA 0.193 4.933 4.740 -0.000 0.000 0.222 110 N C 0.058 175.574 175.510 0.010 0.000 1.218 110 N CA -0.277 52.779 53.050 0.009 0.000 0.889 110 N CB 0.330 38.822 38.487 0.008 0.000 1.083 110 N HN 0.118 nan 8.380 nan 0.000 0.520 111 L N 2.751 123.980 121.223 0.011 0.000 2.395 111 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 111 L C -1.796 175.081 176.870 0.011 0.000 1.133 111 L CA -1.522 53.325 54.840 0.011 0.000 0.812 111 L CB 0.487 42.554 42.059 0.012 0.000 1.125 111 L HN 0.033 nan 8.230 nan 0.000 0.452 112 P HA 0.165 nan 4.420 nan 0.000 0.274 112 P C -0.798 176.509 177.300 0.011 0.000 1.231 112 P CA -0.418 62.688 63.100 0.010 0.000 0.790 112 P CB 0.844 32.549 31.700 0.008 0.000 0.951 113 L N 1.681 122.910 121.223 0.011 0.000 2.417 113 L HA 0.167 4.507 4.340 -0.000 0.000 0.268 113 L C 0.950 177.826 176.870 0.011 0.000 1.158 113 L CA -0.886 53.962 54.840 0.012 0.000 0.819 113 L CB 0.069 42.135 42.059 0.012 0.000 1.112 113 L HN 0.301 nan 8.230 nan 0.000 0.458 114 L N 3.822 125.052 121.223 0.012 0.000 2.315 114 L HA 0.170 4.510 4.340 -0.000 0.000 0.283 114 L C -0.308 176.567 176.870 0.008 0.000 1.089 114 L CA 0.261 55.107 54.840 0.010 0.000 0.833 114 L CB 0.024 42.089 42.059 0.011 0.000 1.170 114 L HN 0.414 nan 8.230 nan 0.000 0.442 115 K N 6.522 126.925 120.400 0.006 0.000 2.300 115 K HA 0.291 4.611 4.320 -0.000 0.000 0.264 115 K C 0.454 177.055 176.600 0.002 0.000 1.083 115 K CA -0.102 56.187 56.287 0.004 0.000 0.958 115 K CB 0.780 33.282 32.500 0.004 0.000 1.318 115 K HN 0.698 nan 8.250 nan 0.000 0.448 116 L N 1.852 123.076 121.223 0.001 0.000 2.567 116 L HA 0.007 4.347 4.340 -0.000 0.000 0.225 116 L C 1.224 178.093 176.870 -0.002 0.000 1.119 116 L CA 0.190 55.029 54.840 -0.002 0.000 0.871 116 L CB -0.167 41.890 42.059 -0.004 0.000 1.036 116 L HN 0.599 nan 8.230 nan 0.000 0.459 117 E N 0.000 120.199 120.200 -0.001 0.000 2.725 117 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 117 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 117 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440