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 3i1m_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.119 176.300 -0.302 0.000 0.893 12 R CA 0.000 55.950 56.100 -0.249 0.000 0.921 12 R CB 0.000 30.120 30.300 -0.300 0.000 0.687 13 K N 0.055 120.305 120.400 -0.250 0.000 4.362 13 K HA -0.372 3.948 4.320 -0.000 0.000 0.360 13 K C -0.146 176.412 176.600 -0.070 0.000 0.683 13 K CA 2.663 58.858 56.287 -0.153 0.000 1.248 13 K CB -1.192 31.219 32.500 -0.148 0.000 0.915 13 K HN 0.929 nan 8.250 nan 0.000 0.740 14 Q N -1.845 117.931 119.800 -0.040 0.000 3.203 14 Q HA -0.114 4.226 4.340 -0.000 0.000 0.033 14 Q C -0.272 175.782 176.000 0.090 0.000 1.693 14 Q CA 1.065 56.901 55.803 0.055 0.000 0.254 14 Q CB -0.522 28.226 28.738 0.018 0.000 0.583 14 Q HN 0.419 nan 8.270 nan 0.000 0.322 15 V N 2.168 122.155 119.914 0.122 0.000 3.213 15 V HA 0.230 4.350 4.120 -0.000 0.000 0.260 15 V C 1.034 177.178 176.094 0.083 0.000 1.663 15 V CA 1.998 64.359 62.300 0.102 0.000 1.026 15 V CB 0.298 32.196 31.823 0.124 0.000 0.874 15 V HN 1.880 nan 8.190 nan 0.000 0.410 16 S N 1.192 116.950 115.700 0.098 0.000 1.703 16 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 16 S C -0.086 174.567 174.600 0.089 0.000 0.865 16 S CA 1.841 60.094 58.200 0.088 0.000 1.462 16 S CB -2.135 61.102 63.200 0.062 0.000 1.879 16 S HN 1.212 nan 8.310 nan 0.000 0.532 17 D N 2.017 122.455 120.400 0.063 0.000 2.498 17 D HA 0.807 5.447 4.640 -0.000 0.000 0.247 17 D C 0.271 176.579 176.300 0.014 0.000 1.070 17 D CA 0.099 54.122 54.000 0.039 0.000 0.842 17 D CB 1.275 42.090 40.800 0.026 0.000 1.361 17 D HN 0.797 nan 8.370 nan 0.000 0.484 18 G N -0.418 108.366 108.800 -0.027 0.000 2.911 18 G HA2 0.632 4.592 3.960 -0.000 0.000 0.299 18 G HA3 0.632 4.592 3.960 -0.000 0.000 0.299 18 G C -1.548 173.286 174.900 -0.110 0.000 1.283 18 G CA -0.802 44.263 45.100 -0.058 0.000 0.805 18 G HN 0.471 nan 8.290 nan 0.000 0.548 19 V N -0.183 119.650 119.914 -0.136 0.000 2.841 19 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 19 V C -0.284 175.666 176.094 -0.239 0.000 1.090 19 V CA -0.474 61.703 62.300 -0.204 0.000 0.930 19 V CB 1.899 33.584 31.823 -0.230 0.000 1.014 19 V HN 1.334 nan 8.190 nan 0.000 0.425 20 A N 2.992 125.643 122.820 -0.281 0.000 2.654 20 A HA 0.522 4.842 4.320 -0.000 0.000 0.345 20 A C -0.219 177.245 177.584 -0.199 0.000 1.368 20 A CA -0.452 51.457 52.037 -0.214 0.000 0.895 20 A CB -0.287 18.591 19.000 -0.202 0.000 1.143 20 A HN 0.853 nan 8.150 nan 0.000 0.490 21 H N 2.772 121.815 119.070 -0.045 0.000 2.878 21 H HA 0.295 4.851 4.556 -0.000 0.000 0.290 21 H C -0.067 175.257 175.328 -0.007 0.000 1.065 21 H CA 0.550 56.584 56.048 -0.023 0.000 1.477 21 H CB 0.809 30.564 29.762 -0.012 0.000 1.484 21 H HN 0.727 nan 8.280 nan 0.000 0.504 22 I N 0.558 121.183 120.570 0.093 0.000 2.418 22 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 22 I C -0.332 175.824 176.117 0.064 0.000 1.008 22 I CA -0.911 60.427 61.300 0.064 0.000 1.104 22 I CB 1.628 39.633 38.000 0.008 0.000 1.264 22 I HN 0.405 nan 8.210 nan 0.000 0.438 23 H N 5.810 124.875 119.070 -0.008 0.000 2.788 23 H HA 0.636 5.192 4.556 -0.000 0.000 0.254 23 H C -0.137 175.163 175.328 -0.046 0.000 1.541 23 H CA -0.373 55.656 56.048 -0.031 0.000 1.295 23 H CB 0.758 30.494 29.762 -0.043 0.000 1.592 23 H HN 0.856 nan 8.280 nan 0.000 0.545 24 A N 4.092 126.835 122.820 -0.127 0.000 2.539 24 A HA 0.324 4.644 4.320 -0.000 0.000 0.306 24 A C 0.561 178.015 177.584 -0.216 0.000 1.392 24 A CA -0.094 51.866 52.037 -0.127 0.000 1.060 24 A CB -0.486 18.428 19.000 -0.144 0.000 1.134 24 A HN 0.745 nan 8.150 nan 0.000 0.542 25 S N 1.630 117.278 115.700 -0.087 0.000 2.607 25 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 25 S C 0.633 175.145 174.600 -0.146 0.000 1.166 25 S CA -0.192 57.958 58.200 -0.085 0.000 1.021 25 S CB 0.113 63.386 63.200 0.121 0.000 1.113 25 S HN 0.420 nan 8.310 nan 0.000 0.531 26 F N 0.905 120.862 119.950 0.012 0.000 2.335 26 F HA 0.192 4.719 4.527 -0.000 0.000 0.296 26 F C 1.884 177.689 175.800 0.009 0.000 1.091 26 F CA 0.607 58.609 58.000 0.005 0.000 1.399 26 F CB -0.230 38.772 39.000 0.003 0.000 1.067 26 F HN 0.481 nan 8.300 nan 0.000 0.520 27 N N -1.272 117.543 118.700 0.191 0.000 2.356 27 N HA 0.027 4.767 4.740 -0.000 0.000 0.178 27 N C 0.059 175.616 175.510 0.078 0.000 1.075 27 N CA 0.183 53.304 53.050 0.119 0.000 0.889 27 N CB 0.235 38.782 38.487 0.100 0.000 0.999 27 N HN 0.038 nan 8.380 nan 0.000 0.464 28 N N -1.151 117.592 118.700 0.072 0.000 3.106 28 N HA 0.337 5.077 4.740 -0.000 0.000 0.253 28 N C -1.949 173.592 175.510 0.052 0.000 1.506 28 N CA -0.255 52.828 53.050 0.056 0.000 0.876 28 N CB 1.384 39.908 38.487 0.061 0.000 1.452 28 N HN -0.165 nan 8.380 nan 0.000 0.542 29 T N 0.930 115.516 114.554 0.052 0.000 3.186 29 T HA 0.430 4.780 4.350 -0.000 0.000 0.320 29 T C -0.487 174.257 174.700 0.075 0.000 0.955 29 T CA -0.429 61.703 62.100 0.053 0.000 1.030 29 T CB 0.232 69.109 68.868 0.015 0.000 1.013 29 T HN 0.496 nan 8.240 nan 0.000 0.454 30 I N 1.769 122.392 120.570 0.089 0.000 2.377 30 I HA 0.813 4.983 4.170 -0.000 0.000 0.293 30 I C -1.020 175.155 176.117 0.097 0.000 0.987 30 I CA -0.687 60.658 61.300 0.076 0.000 1.185 30 I CB 1.313 39.295 38.000 -0.030 0.000 1.341 30 I HN 0.346 nan 8.210 nan 0.000 0.455 31 V N 5.564 125.555 119.914 0.128 0.000 2.378 31 V HA 0.501 4.621 4.120 -0.000 0.000 0.288 31 V C 0.168 176.363 176.094 0.169 0.000 1.016 31 V CA -0.354 62.019 62.300 0.121 0.000 0.840 31 V CB 1.095 32.972 31.823 0.090 0.000 0.994 31 V HN 0.879 nan 8.190 nan 0.000 0.431 32 T N 6.170 120.814 114.554 0.150 0.000 2.797 32 T HA 0.576 4.925 4.350 -0.000 0.000 0.279 32 T C -0.223 174.556 174.700 0.131 0.000 0.991 32 T CA -0.321 61.881 62.100 0.171 0.000 0.979 32 T CB 1.051 69.982 68.868 0.105 0.000 0.943 32 T HN 0.285 nan 8.240 nan 0.000 0.444 33 I N 2.988 123.604 120.570 0.077 0.000 2.428 33 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 33 I C 0.819 176.942 176.117 0.010 0.000 1.019 33 I CA -0.114 61.182 61.300 -0.006 0.000 1.351 33 I CB 1.143 39.096 38.000 -0.079 0.000 1.412 33 I HN 0.575 nan 8.210 nan 0.000 0.513 34 T N 4.055 118.619 114.554 0.016 0.000 2.864 34 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 34 T C -1.113 173.592 174.700 0.009 0.000 1.166 34 T CA -0.698 61.429 62.100 0.045 0.000 1.007 34 T CB 1.399 70.367 68.868 0.167 0.000 1.219 34 T HN 0.642 nan 8.240 nan 0.000 0.506 35 D N 0.840 121.257 120.400 0.029 0.000 2.383 35 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 35 D C 1.300 177.616 176.300 0.027 0.000 1.170 35 D CA -0.626 53.391 54.000 0.029 0.000 0.977 35 D CB 0.722 41.553 40.800 0.052 0.000 1.120 35 D HN 0.488 nan 8.370 nan 0.000 0.481 36 R N -0.630 119.880 120.500 0.017 0.000 2.119 36 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 36 R C 1.930 178.245 176.300 0.025 0.000 1.146 36 R CA 1.646 57.752 56.100 0.011 0.000 0.962 36 R CB -0.259 30.046 30.300 0.010 0.000 0.863 36 R HN 0.532 nan 8.270 nan 0.000 0.442 37 Q N -0.537 119.283 119.800 0.032 0.000 2.369 37 Q HA 0.064 4.404 4.340 -0.000 0.000 0.206 37 Q C 0.652 176.679 176.000 0.044 0.000 0.963 37 Q CA 1.002 56.826 55.803 0.034 0.000 0.894 37 Q CB 0.255 29.012 28.738 0.031 0.000 0.965 37 Q HN 0.486 nan 8.270 nan 0.000 0.475 38 G N 1.979 110.815 108.800 0.060 0.000 3.129 38 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.385 38 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.385 38 G C -0.047 174.879 174.900 0.044 0.000 1.046 38 G CA 0.112 45.259 45.100 0.077 0.000 0.933 38 G HN 0.241 nan 8.290 nan 0.000 0.424 39 N N 0.269 118.996 118.700 0.046 0.000 1.983 39 N HA 0.458 5.198 4.740 -0.000 0.000 0.234 39 N C 0.600 176.134 175.510 0.039 0.000 1.339 39 N CA 1.310 54.382 53.050 0.038 0.000 0.826 39 N CB 0.828 39.346 38.487 0.050 0.000 1.156 39 N HN 2.281 nan 8.380 nan 0.000 0.468 40 A N 0.815 123.661 122.820 0.043 0.000 2.433 40 A HA -0.079 4.241 4.320 -0.000 0.000 0.685 40 A C 0.217 177.814 177.584 0.021 0.000 0.140 40 A CA 0.039 52.102 52.037 0.043 0.000 0.034 40 A CB -1.484 17.546 19.000 0.050 0.000 3.970 40 A HN 0.136 nan 8.150 nan 0.000 0.547 41 L N 1.359 122.544 121.223 -0.064 0.000 2.467 41 L HA 0.544 4.884 4.340 -0.000 0.000 0.213 41 L C 1.367 178.071 176.870 -0.276 0.000 1.053 41 L CA 0.695 55.360 54.840 -0.291 0.000 0.847 41 L CB 0.409 42.139 42.059 -0.547 0.000 1.075 41 L HN 1.326 nan 8.230 nan 0.000 0.479 42 G N -0.936 107.796 108.800 -0.115 0.000 2.660 42 G HA2 0.485 4.445 3.960 -0.000 0.000 0.290 42 G HA3 0.485 4.445 3.960 -0.000 0.000 0.290 42 G C -2.453 172.515 174.900 0.114 0.000 1.432 42 G CA -0.384 44.679 45.100 -0.060 0.000 0.807 42 G HN 0.097 nan 8.290 nan 0.000 0.485 43 W N -0.914 120.364 121.300 -0.037 0.000 3.153 43 W HA 0.769 5.429 4.660 0.000 0.000 0.316 43 W C -1.348 175.165 176.519 -0.010 0.000 1.255 43 W CA -1.028 56.304 57.345 -0.022 0.000 1.192 43 W CB 1.248 30.696 29.460 -0.021 0.000 1.400 43 W HN 1.618 nan 8.180 nan 0.000 0.568 44 A N 1.833 124.935 122.820 0.470 0.000 2.577 44 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 44 A C -0.833 176.989 177.584 0.395 0.000 1.060 44 A CA -0.125 52.097 52.037 0.309 0.000 0.697 44 A CB 1.337 20.360 19.000 0.038 0.000 1.281 44 A HN 1.069 nan 8.150 nan 0.000 0.402 45 T N -0.760 114.023 114.554 0.381 0.000 2.912 45 T HA 0.698 5.048 4.350 -0.000 0.000 0.288 45 T C 1.197 176.012 174.700 0.193 0.000 1.030 45 T CA 0.335 62.582 62.100 0.245 0.000 1.020 45 T CB 1.639 70.637 68.868 0.216 0.000 1.056 45 T HN 1.961 nan 8.240 nan 0.000 0.480 46 A N 2.629 125.540 122.820 0.152 0.000 1.849 46 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 46 A C 2.463 180.215 177.584 0.280 0.000 1.202 46 A CA 2.273 54.417 52.037 0.178 0.000 0.629 46 A CB -1.817 17.222 19.000 0.065 0.000 0.834 46 A HN 1.316 nan 8.150 nan 0.000 0.447 47 G N -0.945 107.975 108.800 0.201 0.000 2.469 47 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.220 47 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.220 47 G C 1.502 176.522 174.900 0.199 0.000 1.136 47 G CA 1.426 46.653 45.100 0.212 0.000 0.759 47 G HN 0.860 nan 8.290 nan 0.000 0.562 48 G N 0.150 109.058 108.800 0.180 0.000 2.432 48 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 48 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 48 G C 1.512 176.461 174.900 0.082 0.000 1.135 48 G CA 1.014 46.203 45.100 0.148 0.000 0.767 48 G HN 0.406 nan 8.290 nan 0.000 0.550 49 S N 0.959 116.718 115.700 0.098 0.000 2.930 49 S HA 0.473 4.943 4.470 -0.000 0.000 0.257 49 S C 1.234 175.647 174.600 -0.312 0.000 1.208 49 S CA 0.333 58.511 58.200 -0.036 0.000 1.233 49 S CB -0.486 62.736 63.200 0.037 0.000 0.900 49 S HN 1.079 nan 8.310 nan 0.000 0.472 50 G N 2.502 111.182 108.800 -0.200 0.000 2.826 50 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.233 50 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.233 50 G C -0.043 174.811 174.900 -0.076 0.000 1.296 50 G CA -0.488 44.433 45.100 -0.299 0.000 1.001 50 G HN 0.711 nan 8.290 nan 0.000 0.576 51 F N 1.466 121.455 119.950 0.066 0.000 2.317 51 F HA 0.278 4.805 4.527 -0.000 0.000 0.385 51 F C 0.867 176.705 175.800 0.063 0.000 0.895 51 F CA 0.331 58.374 58.000 0.072 0.000 1.133 51 F CB -0.089 38.974 39.000 0.106 0.000 0.865 51 F HN 0.571 nan 8.300 nan 0.000 0.569 52 R N 2.257 122.925 120.500 0.280 0.000 2.771 52 R HA 0.715 5.055 4.340 -0.000 0.000 0.274 52 R C 0.408 176.777 176.300 0.116 0.000 0.987 52 R CA -0.379 55.823 56.100 0.170 0.000 0.908 52 R CB 1.423 31.797 30.300 0.124 0.000 1.213 52 R HN 1.197 nan 8.270 nan 0.000 0.468 53 G N 0.413 109.262 108.800 0.081 0.000 2.527 53 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.227 53 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.227 53 G C 0.609 175.535 174.900 0.043 0.000 1.291 53 G CA 0.245 45.380 45.100 0.057 0.000 0.904 53 G HN 0.706 nan 8.290 nan 0.000 0.577 54 S N 0.068 115.788 115.700 0.034 0.000 2.488 54 S HA -0.114 4.356 4.470 -0.000 0.000 0.246 54 S C 2.049 176.653 174.600 0.008 0.000 0.992 54 S CA 1.863 60.077 58.200 0.022 0.000 0.963 54 S CB -0.190 63.022 63.200 0.020 0.000 0.754 54 S HN 0.705 nan 8.310 nan 0.000 0.519 55 R N 2.138 122.649 120.500 0.019 0.000 2.062 55 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 55 R C 2.424 178.629 176.300 -0.158 0.000 1.125 55 R CA 1.713 57.808 56.100 -0.008 0.000 0.966 55 R CB -0.456 29.914 30.300 0.116 0.000 0.861 55 R HN 0.815 nan 8.270 nan 0.000 0.433 56 K N 0.065 120.409 120.400 -0.094 0.000 2.366 56 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 56 K C 1.120 177.652 176.600 -0.113 0.000 1.044 56 K CA 1.158 57.347 56.287 -0.163 0.000 0.973 56 K CB 0.161 32.687 32.500 0.043 0.000 0.767 56 K HN -0.168 nan 8.250 nan 0.000 0.475 57 S N 1.406 117.075 115.700 -0.052 0.000 2.754 57 S HA -0.018 4.452 4.470 -0.000 0.000 0.223 57 S C 0.279 174.866 174.600 -0.023 0.000 0.951 57 S CA 0.247 58.441 58.200 -0.010 0.000 0.954 57 S CB -0.127 63.093 63.200 0.033 0.000 0.780 57 S HN 0.600 nan 8.310 nan 0.000 0.509 58 T N -0.206 114.304 114.554 -0.073 0.000 2.907 58 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 58 T C -1.871 172.810 174.700 -0.032 0.000 1.004 58 T CA -2.082 59.997 62.100 -0.035 0.000 1.063 58 T CB 1.710 70.570 68.868 -0.013 0.000 0.992 58 T HN -0.144 nan 8.240 nan 0.000 0.483 59 P HA -0.117 nan 4.420 nan 0.000 0.218 59 P C 1.382 178.697 177.300 0.025 0.000 1.148 59 P CA 0.830 63.936 63.100 0.010 0.000 0.822 59 P CB -0.115 31.604 31.700 0.030 0.000 0.784 60 F N 1.770 121.676 119.950 -0.073 0.000 2.095 60 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 60 F C 2.309 178.063 175.800 -0.076 0.000 1.104 60 F CA 1.775 59.744 58.000 -0.053 0.000 1.232 60 F CB -1.001 37.970 39.000 -0.048 0.000 0.987 60 F HN -0.069 nan 8.300 nan 0.000 0.475 61 A N 0.799 123.421 122.820 -0.330 0.000 1.883 61 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 61 A C 2.487 179.930 177.584 -0.234 0.000 1.186 61 A CA 2.169 53.853 52.037 -0.590 0.000 0.624 61 A CB -1.702 16.791 19.000 -0.846 0.000 0.822 61 A HN 0.593 nan 8.150 nan 0.000 0.444 62 A N -0.479 122.250 122.820 -0.152 0.000 1.873 62 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 62 A C 2.179 179.714 177.584 -0.081 0.000 1.193 62 A CA 2.376 54.371 52.037 -0.070 0.000 0.629 62 A CB -0.895 18.075 19.000 -0.049 0.000 0.826 62 A HN 0.739 nan 8.150 nan 0.000 0.447 63 Q N -0.197 119.525 119.800 -0.130 0.000 1.954 63 Q HA -0.255 4.085 4.340 -0.000 0.000 0.215 63 Q C 1.986 177.907 176.000 -0.131 0.000 1.026 63 Q CA 3.686 59.413 55.803 -0.126 0.000 0.881 63 Q CB -0.766 27.876 28.738 -0.159 0.000 0.977 63 Q HN 0.752 nan 8.270 nan 0.000 0.416 64 V N 0.374 120.141 119.914 -0.244 0.000 2.324 64 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 64 V C 2.132 178.204 176.094 -0.036 0.000 1.060 64 V CA 2.674 64.889 62.300 -0.142 0.000 1.042 64 V CB -1.332 30.392 31.823 -0.165 0.000 0.650 64 V HN 0.617 nan 8.190 nan 0.000 0.450 65 A N 0.621 123.444 122.820 0.004 0.000 1.859 65 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 65 A C 2.629 180.232 177.584 0.030 0.000 1.198 65 A CA 3.215 55.279 52.037 0.046 0.000 0.629 65 A CB -1.579 17.466 19.000 0.075 0.000 0.830 65 A HN 1.234 nan 8.150 nan 0.000 0.446 66 A N -0.499 122.332 122.820 0.018 0.000 1.958 66 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 66 A C 1.916 179.520 177.584 0.034 0.000 1.178 66 A CA 1.973 54.025 52.037 0.025 0.000 0.642 66 A CB -0.655 18.354 19.000 0.015 0.000 0.816 66 A HN 0.708 nan 8.150 nan 0.000 0.453 67 E N -0.762 119.447 120.200 0.015 0.000 2.051 67 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 67 E C 2.320 178.928 176.600 0.014 0.000 0.991 67 E CA 1.046 57.457 56.400 0.018 0.000 0.799 67 E CB -0.207 29.490 29.700 -0.005 0.000 0.748 67 E HN 0.510 nan 8.360 nan 0.000 0.449 68 R N 0.139 120.637 120.500 -0.003 0.000 2.148 68 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 68 R C 2.450 178.735 176.300 -0.025 0.000 1.103 68 R CA 0.838 56.924 56.100 -0.023 0.000 0.983 68 R CB -0.423 29.853 30.300 -0.040 0.000 0.874 68 R HN 0.286 nan 8.270 nan 0.000 0.451 69 C N 0.075 119.376 119.300 0.002 0.000 2.485 69 C HA 0.201 4.661 4.460 -0.000 0.000 0.277 69 C C 2.737 177.751 174.990 0.039 0.000 1.376 69 C CA 0.502 59.524 59.018 0.006 0.000 1.759 69 C CB -0.615 27.149 27.740 0.041 0.000 1.970 69 C HN 0.507 nan 8.230 nan 0.000 0.509 70 A N -0.251 122.621 122.820 0.086 0.000 1.969 70 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 70 A C 1.224 178.873 177.584 0.110 0.000 1.169 70 A CA 1.342 53.493 52.037 0.191 0.000 0.635 70 A CB -0.557 18.583 19.000 0.233 0.000 0.810 70 A HN 0.742 nan 8.150 nan 0.000 0.445 71 D N -1.817 118.607 120.400 0.041 0.000 2.329 71 D HA 0.363 5.003 4.640 -0.000 0.000 0.246 71 D C 0.838 177.133 176.300 -0.009 0.000 1.111 71 D CA 0.755 54.761 54.000 0.009 0.000 0.941 71 D CB 1.017 41.810 40.800 -0.012 0.000 1.169 71 D HN 0.735 nan 8.370 nan 0.000 0.441 72 A N 1.162 123.975 122.820 -0.010 0.000 2.979 72 A HA -0.222 4.098 4.320 -0.000 0.000 0.260 72 A C 1.033 178.607 177.584 -0.018 0.000 1.282 72 A CA 1.764 53.785 52.037 -0.026 0.000 0.971 72 A CB -2.192 16.756 19.000 -0.087 0.000 1.124 72 A HN 1.123 nan 8.150 nan 0.000 0.826 73 V N -5.107 114.813 119.914 0.010 0.000 3.283 73 V HA 0.407 4.527 4.120 -0.000 0.000 0.265 73 V C 1.193 177.326 176.094 0.065 0.000 1.672 73 V CA 1.347 63.625 62.300 -0.036 0.000 1.020 73 V CB -0.309 31.460 31.823 -0.089 0.000 0.854 73 V HN 0.390 nan 8.190 nan 0.000 0.408 74 K N 0.724 121.193 120.400 0.114 0.000 2.525 74 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 74 K C 1.752 178.438 176.600 0.144 0.000 1.029 74 K CA 0.710 57.076 56.287 0.132 0.000 1.029 74 K CB 0.080 32.606 32.500 0.044 0.000 0.814 74 K HN 0.557 nan 8.250 nan 0.000 0.503 75 E N -0.054 120.262 120.200 0.194 0.000 2.118 75 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 75 E C 1.032 177.777 176.600 0.242 0.000 0.992 75 E CA 1.205 57.725 56.400 0.200 0.000 0.804 75 E CB -0.100 29.731 29.700 0.219 0.000 0.741 75 E HN 0.432 nan 8.360 nan 0.000 0.458 76 Y N 0.177 120.497 120.300 0.034 0.000 2.632 76 Y HA 0.140 4.690 4.550 -0.000 0.000 0.301 76 Y C 1.422 177.348 175.900 0.043 0.000 1.172 76 Y CA 0.472 58.594 58.100 0.037 0.000 1.328 76 Y CB -0.556 37.931 38.460 0.045 0.000 1.016 76 Y HN 0.032 nan 8.280 nan 0.000 0.529 77 G N 1.647 110.566 108.800 0.198 0.000 2.367 77 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.295 77 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.295 77 G C 0.050 175.030 174.900 0.134 0.000 1.019 77 G CA 0.347 45.518 45.100 0.119 0.000 1.224 77 G HN 0.459 nan 8.290 nan 0.000 0.510 78 I N -2.452 118.230 120.570 0.186 0.000 2.664 78 I HA 0.771 4.941 4.170 -0.000 0.000 0.308 78 I C 0.753 177.032 176.117 0.269 0.000 0.984 78 I CA -1.169 60.272 61.300 0.235 0.000 1.213 78 I CB 1.607 39.773 38.000 0.276 0.000 1.379 78 I HN 0.035 nan 8.210 nan 0.000 0.501 79 K N 1.641 122.196 120.400 0.258 0.000 2.625 79 K HA 0.142 4.462 4.320 -0.000 0.000 0.202 79 K C -0.461 176.328 176.600 0.315 0.000 1.412 79 K CA 0.179 56.597 56.287 0.217 0.000 0.989 79 K CB 0.122 32.678 32.500 0.094 0.000 1.682 79 K HN 0.793 nan 8.250 nan 0.000 0.496 80 N N 2.476 121.288 118.700 0.187 0.000 2.443 80 N HA 0.324 5.064 4.740 -0.000 0.000 0.269 80 N C -0.799 174.731 175.510 0.034 0.000 0.985 80 N CA -0.687 52.436 53.050 0.120 0.000 0.921 80 N CB 1.011 39.540 38.487 0.070 0.000 1.195 80 N HN 0.208 nan 8.380 nan 0.000 0.492 81 L N -1.231 119.962 121.223 -0.049 0.000 2.381 81 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 81 L C -0.283 176.505 176.870 -0.136 0.000 0.997 81 L CA -0.975 53.780 54.840 -0.142 0.000 0.818 81 L CB 2.005 43.880 42.059 -0.307 0.000 1.310 81 L HN 0.309 nan 8.230 nan 0.000 0.416 82 E N 2.426 122.551 120.200 -0.125 0.000 2.312 82 E HA 0.539 4.889 4.350 -0.000 0.000 0.259 82 E C -0.687 175.818 176.600 -0.159 0.000 1.122 82 E CA -0.752 55.578 56.400 -0.116 0.000 0.922 82 E CB 2.228 31.872 29.700 -0.094 0.000 1.109 82 E HN 0.484 nan 8.360 nan 0.000 0.442 83 V N 0.922 120.753 119.914 -0.137 0.000 2.769 83 V HA 0.431 4.551 4.120 -0.000 0.000 0.312 83 V C -0.061 175.945 176.094 -0.146 0.000 1.061 83 V CA -0.754 61.456 62.300 -0.149 0.000 0.931 83 V CB 1.521 33.281 31.823 -0.106 0.000 1.010 83 V HN 0.606 nan 8.190 nan 0.000 0.433 84 M N 3.702 123.203 119.600 -0.166 0.000 2.037 84 M HA 0.374 4.854 4.480 -0.000 0.000 0.255 84 M C -1.245 175.021 176.300 -0.057 0.000 0.914 84 M CA -0.343 54.887 55.300 -0.118 0.000 0.986 84 M CB 1.808 34.308 32.600 -0.166 0.000 1.947 84 M HN 0.357 nan 8.290 nan 0.000 0.419 85 V N 2.871 122.752 119.914 -0.054 0.000 2.455 85 V HA 0.309 4.429 4.120 -0.000 0.000 0.273 85 V C 0.139 176.194 176.094 -0.065 0.000 1.045 85 V CA -0.213 62.054 62.300 -0.056 0.000 0.976 85 V CB 1.049 32.834 31.823 -0.062 0.000 0.993 85 V HN 0.643 nan 8.190 nan 0.000 0.475 86 K N 3.430 123.776 120.400 -0.091 0.000 2.323 86 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 86 K C 0.171 176.621 176.600 -0.251 0.000 0.947 86 K CA 0.294 56.489 56.287 -0.153 0.000 0.819 86 K CB 1.615 34.020 32.500 -0.158 0.000 1.109 86 K HN 1.085 nan 8.250 nan 0.000 0.429 87 G N 3.906 112.569 108.800 -0.228 0.000 2.699 87 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 87 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 87 G C -2.907 171.835 174.900 -0.263 0.000 1.301 87 G CA -0.915 44.025 45.100 -0.268 0.000 0.816 87 G HN 0.450 nan 8.290 nan 0.000 0.595 88 P HA 0.617 nan 4.420 nan 0.000 0.338 88 P C 0.972 177.920 177.300 -0.586 0.000 1.308 88 P CA 1.186 64.036 63.100 -0.417 0.000 0.753 88 P CB 0.250 31.666 31.700 -0.473 0.000 1.579 89 G N -0.662 107.755 108.800 -0.639 0.000 2.846 89 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.660 89 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.660 89 G C -2.708 172.063 174.900 -0.215 0.000 1.464 89 G CA -0.467 44.343 45.100 -0.483 0.000 0.891 89 G HN 0.624 nan 8.290 nan 0.000 0.552 90 P HA 0.353 nan 4.420 nan 0.000 0.271 90 P C 1.196 178.457 177.300 -0.065 0.000 1.244 90 P CA 1.531 64.596 63.100 -0.058 0.000 0.793 90 P CB 0.252 31.939 31.700 -0.023 0.000 0.984 91 G N 0.684 109.458 108.800 -0.044 0.000 2.175 91 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 91 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 91 G C 1.153 176.024 174.900 -0.049 0.000 0.979 91 G CA 0.698 45.774 45.100 -0.041 0.000 0.663 91 G HN 0.713 nan 8.290 nan 0.000 0.533 92 R N 0.359 120.819 120.500 -0.066 0.000 2.240 92 R HA 0.204 4.544 4.340 -0.000 0.000 0.203 92 R C 1.937 178.205 176.300 -0.054 0.000 1.011 92 R CA 1.600 57.654 56.100 -0.076 0.000 1.007 92 R CB -0.027 30.208 30.300 -0.107 0.000 0.911 92 R HN 0.588 nan 8.270 nan 0.000 0.468 93 E N -1.342 118.834 120.200 -0.040 0.000 2.475 93 E HA 0.018 4.368 4.350 -0.000 0.000 0.205 93 E C 1.238 177.829 176.600 -0.015 0.000 0.822 93 E CA 0.179 56.563 56.400 -0.026 0.000 1.240 93 E CB 0.135 29.822 29.700 -0.021 0.000 1.222 93 E HN 0.137 nan 8.360 nan 0.000 0.581 94 S N -0.189 115.504 115.700 -0.012 0.000 2.465 94 S HA -0.141 4.329 4.470 -0.000 0.000 0.241 94 S C 1.846 176.442 174.600 -0.007 0.000 1.000 94 S CA 1.832 60.031 58.200 -0.002 0.000 0.964 94 S CB -0.364 62.837 63.200 0.001 0.000 0.763 94 S HN 0.382 nan 8.310 nan 0.000 0.512 95 T N 1.224 115.768 114.554 -0.016 0.000 2.894 95 T HA 0.069 4.419 4.350 -0.000 0.000 0.258 95 T C 1.708 176.402 174.700 -0.009 0.000 1.043 95 T CA 1.048 63.139 62.100 -0.015 0.000 1.141 95 T CB -0.409 68.447 68.868 -0.021 0.000 0.873 95 T HN 0.648 nan 8.240 nan 0.000 0.449 96 I N -0.252 120.310 120.570 -0.013 0.000 2.394 96 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 96 I C 2.420 178.544 176.117 0.012 0.000 1.136 96 I CA 0.860 62.155 61.300 -0.009 0.000 1.425 96 I CB -0.288 37.702 38.000 -0.017 0.000 1.079 96 I HN -0.040 nan 8.210 nan 0.000 0.425 97 R N 2.253 122.760 120.500 0.012 0.000 2.196 97 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 97 R C 2.099 178.418 176.300 0.033 0.000 1.113 97 R CA 2.210 58.323 56.100 0.022 0.000 0.899 97 R CB -1.574 28.739 30.300 0.021 0.000 0.863 97 R HN 0.581 nan 8.270 nan 0.000 0.430 98 A N 0.163 123.002 122.820 0.032 0.000 2.327 98 A HA 0.109 4.429 4.320 -0.000 0.000 0.228 98 A C 1.685 179.310 177.584 0.068 0.000 1.275 98 A CA 0.107 52.169 52.037 0.042 0.000 0.875 98 A CB -0.086 18.929 19.000 0.026 0.000 0.925 98 A HN 0.163 nan 8.150 nan 0.000 0.493 99 L N -0.508 120.760 121.223 0.076 0.000 2.435 99 L HA 0.123 4.463 4.340 -0.000 0.000 0.195 99 L C 2.135 179.123 176.870 0.197 0.000 1.072 99 L CA 1.443 56.361 54.840 0.130 0.000 0.833 99 L CB -0.605 41.475 42.059 0.035 0.000 1.081 99 L HN 0.556 nan 8.230 nan 0.000 0.485 100 N N 1.160 119.927 118.700 0.112 0.000 2.018 100 N HA -0.172 4.568 4.740 -0.000 0.000 0.196 100 N C 0.818 176.393 175.510 0.108 0.000 1.043 100 N CA 1.546 54.665 53.050 0.114 0.000 0.856 100 N CB -0.119 38.403 38.487 0.059 0.000 1.042 100 N HN 0.277 nan 8.380 nan 0.000 0.423 101 A N -0.392 122.471 122.820 0.072 0.000 3.037 101 A HA 0.577 4.897 4.320 -0.000 0.000 0.272 101 A C 0.642 178.252 177.584 0.044 0.000 1.723 101 A CA 0.355 52.420 52.037 0.047 0.000 1.413 101 A CB -0.649 18.372 19.000 0.035 0.000 1.112 101 A HN 0.627 nan 8.150 nan 0.000 0.606 102 A N -0.200 122.642 122.820 0.036 0.000 2.679 102 A HA 0.505 4.825 4.320 -0.000 0.000 0.168 102 A C 1.064 178.575 177.584 -0.121 0.000 1.561 102 A CA 0.740 52.776 52.037 -0.001 0.000 1.139 102 A CB -0.253 18.787 19.000 0.066 0.000 1.395 102 A HN 2.092 nan 8.150 nan 0.000 0.483 103 G N -1.042 107.657 108.800 -0.169 0.000 2.215 103 G HA2 0.139 4.099 3.960 -0.000 0.000 0.187 103 G HA3 0.139 4.099 3.960 -0.000 0.000 0.187 103 G C -0.548 174.030 174.900 -0.536 0.000 1.039 103 G CA -0.140 44.750 45.100 -0.349 0.000 0.771 103 G HN 0.419 nan 8.290 nan 0.000 0.507 104 F N -0.019 119.929 119.950 -0.003 0.000 2.563 104 F HA 0.675 5.202 4.527 0.000 0.000 0.316 104 F C 0.675 176.472 175.800 -0.004 0.000 1.076 104 F CA -1.259 56.738 58.000 -0.004 0.000 0.921 104 F CB 2.002 40.997 39.000 -0.008 0.000 1.209 104 F HN -0.053 nan 8.300 nan 0.000 0.462 105 R N 3.945 124.580 120.500 0.225 0.000 3.785 105 R HA 0.272 4.612 4.340 -0.000 0.000 0.255 105 R C -0.161 176.196 176.300 0.095 0.000 1.485 105 R CA -0.373 55.797 56.100 0.118 0.000 1.555 105 R CB -0.187 30.161 30.300 0.080 0.000 1.362 105 R HN 0.724 nan 8.270 nan 0.000 0.702 106 I N 2.785 123.408 120.570 0.088 0.000 2.996 106 I HA -0.149 4.021 4.170 -0.000 0.000 0.310 106 I C 0.162 176.282 176.117 0.006 0.000 1.225 106 I CA 1.378 62.689 61.300 0.019 0.000 1.442 106 I CB 0.991 38.992 38.000 0.003 0.000 1.334 106 I HN 0.554 nan 8.210 nan 0.000 0.550 107 T N 7.579 122.124 114.554 -0.015 0.000 2.837 107 T HA 0.085 4.435 4.350 -0.000 0.000 0.242 107 T C 0.305 174.994 174.700 -0.019 0.000 1.044 107 T CA 0.472 62.565 62.100 -0.012 0.000 1.202 107 T CB -0.129 68.729 68.868 -0.016 0.000 0.905 107 T HN 0.737 nan 8.240 nan 0.000 0.413 108 N N -0.003 118.678 118.700 -0.032 0.000 2.225 108 N HA 0.618 5.358 4.740 -0.000 0.000 0.298 108 N C -1.511 173.972 175.510 -0.046 0.000 1.076 108 N CA -0.600 52.431 53.050 -0.033 0.000 0.792 108 N CB 2.238 40.707 38.487 -0.029 0.000 1.498 108 N HN 0.173 nan 8.380 nan 0.000 0.474 109 I N 0.691 121.238 120.570 -0.039 0.000 2.607 109 I HA 0.574 4.744 4.170 -0.000 0.000 0.305 109 I C 0.039 176.132 176.117 -0.042 0.000 0.995 109 I CA -0.575 60.698 61.300 -0.046 0.000 1.148 109 I CB 1.896 39.874 38.000 -0.037 0.000 1.323 109 I HN 0.622 nan 8.210 nan 0.000 0.461 110 T N -0.798 113.728 114.554 -0.047 0.000 2.889 110 T HA 0.321 4.671 4.350 -0.000 0.000 0.315 110 T C -1.413 173.264 174.700 -0.039 0.000 1.291 110 T CA -0.922 61.155 62.100 -0.038 0.000 1.028 110 T CB 2.156 71.002 68.868 -0.036 0.000 1.235 110 T HN 0.560 nan 8.240 nan 0.000 0.491 111 D N 1.419 121.801 120.400 -0.030 0.000 2.256 111 D HA 0.393 5.033 4.640 -0.000 0.000 0.240 111 D C 0.541 176.826 176.300 -0.024 0.000 1.062 111 D CA -0.614 53.366 54.000 -0.032 0.000 0.832 111 D CB 1.876 42.657 40.800 -0.031 0.000 1.135 111 D HN 0.691 nan 8.370 nan 0.000 0.484 112 V N 1.289 121.188 119.914 -0.026 0.000 2.909 112 V HA 0.260 4.380 4.120 -0.000 0.000 0.362 112 V C 0.572 176.650 176.094 -0.026 0.000 1.356 112 V CA -0.351 61.940 62.300 -0.015 0.000 1.195 112 V CB -0.324 31.501 31.823 0.004 0.000 1.256 112 V HN 0.576 nan 8.190 nan 0.000 0.567 113 T N 0.679 115.208 114.554 -0.041 0.000 2.853 113 T HA 0.469 4.818 4.350 -0.000 0.000 0.298 113 T C -2.053 172.626 174.700 -0.035 0.000 0.978 113 T CA -0.826 61.240 62.100 -0.057 0.000 1.152 113 T CB 0.498 69.322 68.868 -0.073 0.000 0.914 113 T HN 0.434 nan 8.240 nan 0.000 0.539 114 P HA 0.348 nan 4.420 nan 0.000 0.271 114 P C -0.718 176.568 177.300 -0.022 0.000 1.216 114 P CA -0.514 62.568 63.100 -0.030 0.000 0.771 114 P CB 0.315 31.997 31.700 -0.029 0.000 0.864 115 I N 4.443 124.998 120.570 -0.025 0.000 2.583 115 I HA 0.198 4.368 4.170 -0.000 0.000 0.276 115 I C -2.179 173.915 176.117 -0.038 0.000 1.089 115 I CA -2.522 58.779 61.300 0.001 0.000 1.103 115 I CB 1.050 39.079 38.000 0.049 0.000 1.209 115 I HN 0.219 nan 8.210 nan 0.000 0.484 116 P HA 0.120 nan 4.420 nan 0.000 0.268 116 P C -0.143 177.165 177.300 0.014 0.000 1.204 116 P CA -0.008 63.032 63.100 -0.099 0.000 0.768 116 P CB 0.516 32.193 31.700 -0.038 0.000 0.842 117 H N 2.212 121.283 119.070 0.001 0.000 3.332 117 H HA 0.117 4.673 4.556 -0.000 0.000 0.235 117 H C 0.343 175.671 175.328 0.001 0.000 1.633 117 H CA -0.330 55.718 56.048 0.001 0.000 1.288 117 H CB -1.675 28.087 29.762 0.000 0.000 1.547 117 H HN 0.538 nan 8.280 nan 0.000 0.622 118 N N 0.360 119.120 118.700 0.100 0.000 2.573 118 N HA -0.154 4.586 4.740 -0.000 0.000 0.280 118 N C 0.928 176.460 175.510 0.036 0.000 1.187 118 N CA 0.291 53.373 53.050 0.053 0.000 0.717 118 N CB -0.324 38.191 38.487 0.046 0.000 0.899 118 N HN 0.689 nan 8.380 nan 0.000 0.546 119 G N 0.087 108.898 108.800 0.018 0.000 2.724 119 G HA2 0.101 4.061 3.960 -0.000 0.000 0.217 119 G HA3 0.101 4.061 3.960 -0.000 0.000 0.217 119 G C 0.542 175.446 174.900 0.006 0.000 1.251 119 G CA 0.496 45.600 45.100 0.008 0.000 0.867 119 G HN 0.543 nan 8.290 nan 0.000 0.590 120 C N 0.308 119.609 119.300 0.002 0.000 2.382 120 C HA 0.653 5.113 4.460 -0.000 0.000 0.363 120 C C 0.716 175.708 174.990 0.005 0.000 1.213 120 C CA -0.846 58.173 59.018 0.002 0.000 2.363 120 C CB 0.989 28.729 27.740 -0.000 0.000 2.397 120 C HN 0.511 nan 8.230 nan 0.000 0.573 121 R N 2.634 123.137 120.500 0.004 0.000 2.210 121 R HA 0.294 4.634 4.340 -0.000 0.000 0.338 121 R C -2.019 174.284 176.300 0.004 0.000 1.062 121 R CA -0.638 55.464 56.100 0.004 0.000 0.902 121 R CB 0.272 30.573 30.300 0.003 0.000 1.050 121 R HN 0.625 nan 8.270 nan 0.000 0.461 122 P HA 0.130 nan 4.420 nan 0.000 0.269 122 P C -2.512 174.789 177.300 0.002 0.000 1.215 122 P CA -1.016 62.087 63.100 0.006 0.000 0.780 122 P CB 0.034 31.739 31.700 0.008 0.000 0.898 123 P HA 0.032 nan 4.420 nan 0.000 0.267 123 P C 0.962 178.259 177.300 -0.005 0.000 1.209 123 P CA -0.120 62.979 63.100 -0.002 0.000 0.763 123 P CB 0.976 32.675 31.700 -0.002 0.000 0.816 124 K N 3.250 123.647 120.400 -0.005 0.000 1.975 124 K HA -0.164 4.156 4.320 -0.000 0.000 0.225 124 K C 1.111 177.705 176.600 -0.010 0.000 1.050 124 K CA 1.571 57.854 56.287 -0.007 0.000 0.992 124 K CB -0.500 31.997 32.500 -0.006 0.000 0.738 124 K HN 0.592 nan 8.250 nan 0.000 0.446 125 K N 1.286 121.680 120.400 -0.010 0.000 2.370 125 K HA -0.173 4.147 4.320 -0.000 0.000 0.263 125 K C -0.181 176.408 176.600 -0.019 0.000 0.983 125 K CA 0.815 57.094 56.287 -0.013 0.000 0.873 125 K CB 0.113 32.606 32.500 -0.011 0.000 0.979 125 K HN 0.372 nan 8.250 nan 0.000 0.529 126 R N -0.359 120.129 120.500 -0.020 0.000 2.799 126 R HA -0.072 4.268 4.340 -0.000 0.000 0.335 126 R C -0.862 175.424 176.300 -0.024 0.000 1.025 126 R CA -0.081 56.004 56.100 -0.026 0.000 0.714 126 R CB -1.476 28.802 30.300 -0.037 0.000 1.707 126 R HN 0.646 nan 8.270 nan 0.000 0.424 127 R N 1.371 121.860 120.500 -0.018 0.000 2.853 127 R HA 0.224 4.564 4.340 -0.000 0.000 0.238 127 R C 0.472 176.763 176.300 -0.016 0.000 1.538 127 R CA 0.145 56.235 56.100 -0.016 0.000 1.166 127 R CB 0.130 30.423 30.300 -0.012 0.000 1.201 127 R HN 0.255 nan 8.270 nan 0.000 0.606 128 V N 0.000 119.903 119.914 -0.019 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 128 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556