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 3pyq_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.008 19.000 0.014 0.000 0.831 3 R N 2.118 122.626 120.500 0.015 0.000 2.606 3 R HA 0.126 4.466 4.340 -0.000 0.000 0.276 3 R C 0.756 177.074 176.300 0.029 0.000 1.416 3 R CA -0.272 55.840 56.100 0.020 0.000 1.064 3 R CB -0.426 29.883 30.300 0.016 0.000 1.117 3 R HN 0.603 nan 8.270 nan 0.000 0.543 4 I N 1.912 122.504 120.570 0.037 0.000 2.138 4 I HA -0.141 4.029 4.170 -0.000 0.000 0.225 4 I C 1.490 177.640 176.117 0.055 0.000 1.057 4 I CA 0.974 62.304 61.300 0.050 0.000 1.343 4 I CB -1.191 36.847 38.000 0.064 0.000 1.118 4 I HN 0.418 nan 8.210 nan 0.000 0.395 5 A N 0.689 123.549 122.820 0.068 0.000 3.052 5 A HA 0.430 4.750 4.320 -0.000 0.000 0.266 5 A C 1.524 179.141 177.584 0.055 0.000 1.855 5 A CA 0.674 52.755 52.037 0.073 0.000 1.473 5 A CB -1.371 17.688 19.000 0.098 0.000 1.038 5 A HN 0.863 nan 8.150 nan 0.000 0.619 6 G N -0.586 108.239 108.800 0.042 0.000 3.639 6 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.224 6 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.224 6 G C 1.022 175.937 174.900 0.025 0.000 1.339 6 G CA 1.008 46.126 45.100 0.030 0.000 0.933 6 G HN 1.186 nan 8.290 nan 0.000 0.568 7 V N 0.911 120.841 119.914 0.028 0.000 3.305 7 V HA 0.268 4.388 4.120 -0.000 0.000 0.247 7 V C 0.926 177.036 176.094 0.027 0.000 1.426 7 V CA 0.817 63.130 62.300 0.021 0.000 1.162 7 V CB 0.602 32.433 31.823 0.014 0.000 0.961 7 V HN 0.508 nan 8.190 nan 0.000 0.449 8 E N 1.379 121.603 120.200 0.040 0.000 2.414 8 E HA 0.235 4.585 4.350 -0.000 0.000 0.263 8 E C -0.752 175.870 176.600 0.036 0.000 1.000 8 E CA 0.486 56.916 56.400 0.050 0.000 0.914 8 E CB 0.627 30.375 29.700 0.080 0.000 0.948 8 E HN 0.416 nan 8.360 nan 0.000 0.444 9 I N 4.378 124.960 120.570 0.020 0.000 2.796 9 I HA 0.163 4.333 4.170 -0.000 0.000 0.279 9 I C -2.145 173.953 176.117 -0.031 0.000 1.289 9 I CA -1.659 59.642 61.300 0.001 0.000 1.021 9 I CB 1.081 39.080 38.000 -0.003 0.000 1.414 9 I HN 0.261 nan 8.210 nan 0.000 0.562 10 P HA 0.258 nan 4.420 nan 0.000 0.230 10 P C -0.052 177.186 177.300 -0.104 0.000 1.791 10 P CA -0.097 62.929 63.100 -0.123 0.000 1.020 10 P CB 0.022 31.673 31.700 -0.082 0.000 1.977 11 R N 1.381 121.827 120.500 -0.089 0.000 2.583 11 R HA 0.217 4.557 4.340 -0.000 0.000 0.268 11 R C 0.588 176.844 176.300 -0.074 0.000 1.101 11 R CA -0.709 55.354 56.100 -0.061 0.000 1.180 11 R CB 0.154 30.429 30.300 -0.042 0.000 1.128 11 R HN 0.201 nan 8.270 nan 0.000 0.568 12 N N 1.292 119.965 118.700 -0.046 0.000 2.688 12 N HA -0.209 4.531 4.740 -0.000 0.000 0.258 12 N C -0.847 174.635 175.510 -0.047 0.000 1.016 12 N CA 1.264 54.290 53.050 -0.039 0.000 0.747 12 N CB -0.661 37.804 38.487 -0.037 0.000 0.895 12 N HN 0.559 nan 8.380 nan 0.000 0.543 13 K N -0.826 119.550 120.400 -0.039 0.000 2.809 13 K HA 0.212 4.532 4.320 -0.000 0.000 0.293 13 K C -0.853 175.743 176.600 -0.005 0.000 1.061 13 K CA -0.847 55.422 56.287 -0.029 0.000 0.837 13 K CB 1.059 33.521 32.500 -0.064 0.000 1.524 13 K HN -0.036 nan 8.250 nan 0.000 0.370 14 R N 1.326 121.836 120.500 0.016 0.000 2.523 14 R HA -0.044 4.296 4.340 -0.000 0.000 0.281 14 R C 1.372 177.696 176.300 0.039 0.000 0.969 14 R CA 0.675 56.794 56.100 0.032 0.000 1.093 14 R CB -0.187 30.142 30.300 0.048 0.000 0.917 14 R HN 0.575 nan 8.270 nan 0.000 0.408 15 V N 0.360 120.296 119.914 0.038 0.000 2.407 15 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 15 V C 1.837 177.972 176.094 0.069 0.000 1.055 15 V CA 1.990 64.318 62.300 0.046 0.000 1.049 15 V CB -0.554 31.293 31.823 0.040 0.000 0.662 15 V HN 0.703 nan 8.190 nan 0.000 0.455 16 D N 1.335 121.776 120.400 0.069 0.000 2.097 16 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 16 D C 2.061 178.420 176.300 0.099 0.000 0.984 16 D CA 1.866 55.914 54.000 0.080 0.000 0.826 16 D CB -0.959 39.880 40.800 0.065 0.000 0.973 16 D HN 0.417 nan 8.370 nan 0.000 0.460 17 V N 1.369 121.348 119.914 0.109 0.000 2.515 17 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 17 V C 2.852 179.114 176.094 0.281 0.000 1.058 17 V CA 1.505 63.908 62.300 0.172 0.000 1.064 17 V CB -0.989 30.943 31.823 0.182 0.000 0.675 17 V HN 0.369 nan 8.190 nan 0.000 0.461 18 A N -0.059 122.862 122.820 0.168 0.000 1.978 18 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 18 A C 2.124 179.821 177.584 0.189 0.000 1.170 18 A CA 1.505 53.613 52.037 0.118 0.000 0.636 18 A CB -0.411 18.607 19.000 0.029 0.000 0.810 18 A HN 0.408 nan 8.150 nan 0.000 0.448 19 L N -0.295 121.026 121.223 0.163 0.000 2.313 19 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 19 L C 2.429 179.381 176.870 0.137 0.000 1.119 19 L CA 1.940 56.870 54.840 0.149 0.000 0.809 19 L CB -1.818 40.325 42.059 0.140 0.000 0.933 19 L HN 0.372 nan 8.230 nan 0.000 0.449 20 T N -1.111 113.528 114.554 0.141 0.000 2.788 20 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 20 T C 1.755 176.455 174.700 0.001 0.000 1.044 20 T CA 1.169 63.287 62.100 0.030 0.000 1.139 20 T CB -0.288 68.560 68.868 -0.034 0.000 0.867 20 T HN 0.196 nan 8.240 nan 0.000 0.454 21 Y N 1.121 121.430 120.300 0.016 0.000 2.352 21 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 21 Y C 1.130 177.057 175.900 0.046 0.000 1.136 21 Y CA -0.399 57.718 58.100 0.028 0.000 1.227 21 Y CB -0.492 37.987 38.460 0.032 0.000 0.991 21 Y HN 0.143 nan 8.280 nan 0.000 0.545 22 I N 0.653 121.339 120.570 0.194 0.000 2.752 22 I HA -0.233 3.937 4.170 -0.000 0.000 0.289 22 I C 0.297 176.481 176.117 0.112 0.000 1.197 22 I CA -0.588 60.802 61.300 0.150 0.000 1.432 22 I CB -0.899 37.178 38.000 0.128 0.000 1.359 22 I HN 0.123 nan 8.210 nan 0.000 0.571 23 Y N 4.931 125.247 120.300 0.027 0.000 2.526 23 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 23 Y C 1.373 177.255 175.900 -0.030 0.000 1.156 23 Y CA 1.334 59.431 58.100 -0.005 0.000 1.419 23 Y CB 0.674 39.135 38.460 0.002 0.000 1.250 23 Y HN 0.875 nan 8.280 nan 0.000 0.540 24 G N 5.007 113.497 108.800 -0.516 0.000 2.176 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 24 G C -0.449 174.245 174.900 -0.343 0.000 0.979 24 G CA 0.141 45.010 45.100 -0.386 0.000 0.641 24 G HN 0.518 nan 8.290 nan 0.000 0.530 25 I N 0.878 121.305 120.570 -0.238 0.000 2.498 25 I HA 0.725 4.895 4.170 -0.000 0.000 0.290 25 I C 0.828 176.855 176.117 -0.149 0.000 1.032 25 I CA -0.174 61.007 61.300 -0.199 0.000 1.073 25 I CB 0.929 38.908 38.000 -0.034 0.000 1.251 25 I HN 0.220 nan 8.210 nan 0.000 0.426 26 G N 4.128 112.834 108.800 -0.157 0.000 3.247 26 G HA2 0.348 4.308 3.960 -0.000 0.000 0.226 26 G HA3 0.348 4.308 3.960 -0.000 0.000 0.226 26 G C 0.470 175.331 174.900 -0.065 0.000 1.220 26 G CA -0.144 44.885 45.100 -0.119 0.000 0.875 26 G HN 0.460 nan 8.290 nan 0.000 0.606 27 K N -0.394 119.970 120.400 -0.060 0.000 2.057 27 K HA 0.093 4.413 4.320 -0.000 0.000 0.207 27 K C 2.476 179.071 176.600 -0.009 0.000 1.049 27 K CA 2.290 58.562 56.287 -0.025 0.000 0.931 27 K CB -0.630 31.852 32.500 -0.030 0.000 0.714 27 K HN 0.392 nan 8.250 nan 0.000 0.440 28 A N 0.657 123.459 122.820 -0.031 0.000 1.854 28 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 28 A C 2.059 179.659 177.584 0.027 0.000 1.192 28 A CA 1.322 53.354 52.037 -0.009 0.000 0.611 28 A CB -0.429 18.549 19.000 -0.036 0.000 0.832 28 A HN 0.309 nan 8.150 nan 0.000 0.442 29 R N -0.299 120.181 120.500 -0.034 0.000 2.285 29 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 29 R C 2.155 178.578 176.300 0.205 0.000 1.068 29 R CA 0.764 56.891 56.100 0.044 0.000 1.004 29 R CB -0.310 29.765 30.300 -0.374 0.000 0.873 29 R HN 0.537 nan 8.270 nan 0.000 0.467 30 A N 1.520 124.407 122.820 0.113 0.000 1.898 30 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 30 A C 1.784 179.448 177.584 0.133 0.000 1.183 30 A CA 0.998 53.113 52.037 0.130 0.000 0.622 30 A CB -0.034 19.016 19.000 0.083 0.000 0.824 30 A HN 0.166 nan 8.150 nan 0.000 0.444 31 K N -0.148 120.315 120.400 0.106 0.000 2.155 31 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 31 K C 1.986 178.656 176.600 0.117 0.000 1.052 31 K CA 1.057 57.398 56.287 0.091 0.000 0.948 31 K CB -0.042 32.497 32.500 0.065 0.000 0.728 31 K HN 0.486 nan 8.250 nan 0.000 0.448 32 E N 1.531 121.835 120.200 0.173 0.000 2.106 32 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 32 E C 1.842 178.577 176.600 0.225 0.000 0.984 32 E CA 1.232 57.761 56.400 0.216 0.000 0.806 32 E CB 0.030 29.937 29.700 0.344 0.000 0.750 32 E HN 0.278 nan 8.360 nan 0.000 0.458 33 A N 0.900 123.892 122.820 0.286 0.000 2.014 33 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 33 A C 2.339 179.978 177.584 0.091 0.000 1.163 33 A CA 0.715 52.930 52.037 0.296 0.000 0.652 33 A CB -0.391 18.828 19.000 0.365 0.000 0.808 33 A HN 0.280 nan 8.150 nan 0.000 0.449 34 L N -0.989 120.284 121.223 0.084 0.000 2.179 34 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 34 L C 2.067 178.936 176.870 -0.001 0.000 1.096 34 L CA 1.007 55.867 54.840 0.033 0.000 0.779 34 L CB -0.418 41.669 42.059 0.046 0.000 0.922 34 L HN 0.422 nan 8.230 nan 0.000 0.443 35 E N -0.175 120.031 120.200 0.010 0.000 2.478 35 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 35 E C 1.259 177.830 176.600 -0.049 0.000 1.045 35 E CA 0.166 56.561 56.400 -0.007 0.000 0.868 35 E CB 0.344 30.056 29.700 0.019 0.000 0.885 35 E HN 0.209 nan 8.360 nan 0.000 0.505 36 K N 0.276 120.616 120.400 -0.100 0.000 2.358 36 K HA 0.070 4.390 4.320 -0.000 0.000 0.200 36 K C 1.285 177.678 176.600 -0.345 0.000 1.030 36 K CA 0.650 56.802 56.287 -0.226 0.000 1.097 36 K CB 1.150 33.470 32.500 -0.300 0.000 0.862 36 K HN 0.140 nan 8.250 nan 0.000 0.534 37 T N -4.254 110.156 114.554 -0.239 0.000 3.192 37 T HA 0.191 4.541 4.350 -0.000 0.000 0.295 37 T C 0.923 175.561 174.700 -0.103 0.000 0.947 37 T CA 0.295 62.273 62.100 -0.203 0.000 0.916 37 T CB 0.447 69.188 68.868 -0.211 0.000 1.169 37 T HN 0.152 nan 8.240 nan 0.000 0.540 38 G N 2.520 111.273 108.800 -0.077 0.000 2.338 38 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.296 38 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.296 38 G C -0.110 174.774 174.900 -0.027 0.000 1.040 38 G CA 0.118 45.191 45.100 -0.044 0.000 1.004 38 G HN 0.610 nan 8.290 nan 0.000 0.509 39 I N -0.052 120.507 120.570 -0.018 0.000 2.392 39 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 39 I C 0.471 176.592 176.117 0.006 0.000 0.985 39 I CA -1.601 59.697 61.300 -0.003 0.000 1.221 39 I CB 1.480 39.484 38.000 0.007 0.000 1.366 39 I HN 0.182 nan 8.210 nan 0.000 0.467 40 N N 8.002 126.707 118.700 0.007 0.000 2.442 40 N HA 0.207 4.947 4.740 -0.000 0.000 0.265 40 N C -1.873 173.647 175.510 0.018 0.000 1.138 40 N CA -1.492 51.565 53.050 0.011 0.000 0.956 40 N CB 1.199 39.690 38.487 0.008 0.000 1.067 40 N HN 0.237 nan 8.380 nan 0.000 0.474 41 P HA -0.081 nan 4.420 nan 0.000 0.219 41 P C 0.524 177.839 177.300 0.026 0.000 1.146 41 P CA 0.937 64.054 63.100 0.029 0.000 0.808 41 P CB 0.204 31.923 31.700 0.031 0.000 0.779 42 A N -0.414 122.418 122.820 0.020 0.000 1.898 42 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 42 A C 1.272 178.866 177.584 0.015 0.000 1.181 42 A CA 1.507 53.554 52.037 0.017 0.000 0.620 42 A CB -1.906 17.102 19.000 0.013 0.000 0.819 42 A HN 0.323 nan 8.150 nan 0.000 0.442 43 T N -0.243 114.319 114.554 0.013 0.000 2.937 43 T HA 0.334 4.684 4.350 -0.000 0.000 0.316 43 T C 0.279 174.986 174.700 0.012 0.000 1.079 43 T CA -0.539 61.567 62.100 0.011 0.000 1.131 43 T CB 0.447 69.321 68.868 0.009 0.000 1.000 43 T HN 0.310 nan 8.240 nan 0.000 0.549 44 R N 2.090 122.594 120.500 0.008 0.000 2.546 44 R HA 0.351 4.691 4.340 -0.000 0.000 0.266 44 R C 1.488 177.791 176.300 0.004 0.000 1.086 44 R CA -0.880 55.223 56.100 0.005 0.000 1.160 44 R CB 0.295 30.595 30.300 -0.000 0.000 1.138 44 R HN 0.572 nan 8.270 nan 0.000 0.567 45 V N 1.671 121.586 119.914 0.000 0.000 3.041 45 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 45 V C 2.093 178.185 176.094 -0.002 0.000 1.105 45 V CA 1.536 63.837 62.300 0.001 0.000 1.125 45 V CB -0.705 31.115 31.823 -0.004 0.000 0.730 45 V HN 0.711 nan 8.190 nan 0.000 0.479 46 K N 1.963 122.360 120.400 -0.005 0.000 2.439 46 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 46 K C -0.106 176.493 176.600 -0.002 0.000 1.041 46 K CA 1.418 57.702 56.287 -0.006 0.000 0.970 46 K CB -0.142 32.353 32.500 -0.008 0.000 0.773 46 K HN 0.626 nan 8.250 nan 0.000 0.479 47 D N 1.442 121.842 120.400 -0.000 0.000 2.735 47 D HA 0.192 4.832 4.640 -0.000 0.000 0.291 47 D C -0.329 175.973 176.300 0.002 0.000 1.205 47 D CA -0.635 53.366 54.000 0.001 0.000 0.777 47 D CB 0.123 40.923 40.800 0.001 0.000 1.234 47 D HN 0.347 nan 8.370 nan 0.000 0.520 48 L N -2.399 118.825 121.223 0.003 0.000 2.309 48 L HA 0.848 5.188 4.340 -0.000 0.000 0.261 48 L C -0.545 176.327 176.870 0.003 0.000 1.021 48 L CA -0.846 53.996 54.840 0.004 0.000 0.823 48 L CB 2.080 44.144 42.059 0.007 0.000 1.366 48 L HN -0.153 nan 8.230 nan 0.000 0.423 49 T N 0.555 115.110 114.554 0.003 0.000 2.918 49 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 49 T C 0.832 175.534 174.700 0.003 0.000 1.045 49 T CA -0.090 62.011 62.100 0.002 0.000 1.114 49 T CB 1.244 70.112 68.868 -0.001 0.000 0.965 49 T HN 0.762 nan 8.240 nan 0.000 0.540 50 E N 1.620 121.822 120.200 0.003 0.000 2.153 50 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 50 E C 2.268 178.871 176.600 0.005 0.000 0.988 50 E CA 1.215 57.617 56.400 0.004 0.000 0.811 50 E CB -0.382 29.320 29.700 0.003 0.000 0.746 50 E HN 0.702 nan 8.360 nan 0.000 0.466 51 A N 1.158 123.980 122.820 0.002 0.000 1.873 51 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 51 A C 1.952 179.537 177.584 0.002 0.000 1.186 51 A CA 1.503 53.541 52.037 0.001 0.000 0.616 51 A CB -0.429 18.569 19.000 -0.003 0.000 0.823 51 A HN 0.203 nan 8.150 nan 0.000 0.442 52 E N -0.248 119.953 120.200 0.002 0.000 2.204 52 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 52 E C 1.891 178.499 176.600 0.014 0.000 0.990 52 E CA 0.958 57.360 56.400 0.003 0.000 0.821 52 E CB -0.243 29.458 29.700 0.002 0.000 0.750 52 E HN 0.438 nan 8.360 nan 0.000 0.477 53 V N 0.770 120.693 119.914 0.015 0.000 2.223 53 V HA -0.247 3.873 4.120 -0.000 0.000 0.244 53 V C 2.299 178.409 176.094 0.027 0.000 1.045 53 V CA 1.587 63.900 62.300 0.021 0.000 1.000 53 V CB -0.468 31.365 31.823 0.016 0.000 0.635 53 V HN 0.139 nan 8.190 nan 0.000 0.445 54 V N 0.359 120.286 119.914 0.022 0.000 2.594 54 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 54 V C 2.487 178.600 176.094 0.033 0.000 1.069 54 V CA 2.195 64.511 62.300 0.025 0.000 1.082 54 V CB -0.987 30.846 31.823 0.017 0.000 0.680 54 V HN 0.509 nan 8.190 nan 0.000 0.469 55 R N 0.056 120.571 120.500 0.025 0.000 2.075 55 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 55 R C 2.415 178.746 176.300 0.051 0.000 1.140 55 R CA 1.742 57.854 56.100 0.021 0.000 0.928 55 R CB -0.433 29.864 30.300 -0.005 0.000 0.834 55 R HN 0.403 nan 8.270 nan 0.000 0.429 56 L N 1.358 122.612 121.223 0.053 0.000 2.093 56 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 56 L C 2.552 179.508 176.870 0.142 0.000 1.085 56 L CA 1.630 56.530 54.840 0.101 0.000 0.755 56 L CB -0.891 41.213 42.059 0.075 0.000 0.904 56 L HN 0.361 nan 8.230 nan 0.000 0.435 57 R N -0.234 120.322 120.500 0.093 0.000 2.070 57 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 57 R C 2.143 178.486 176.300 0.073 0.000 1.138 57 R CA 1.504 57.653 56.100 0.080 0.000 0.936 57 R CB -0.259 30.074 30.300 0.056 0.000 0.839 57 R HN 0.272 nan 8.270 nan 0.000 0.429 58 E N 0.055 120.295 120.200 0.066 0.000 2.110 58 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 58 E C 1.689 178.316 176.600 0.045 0.000 0.988 58 E CA 1.128 57.556 56.400 0.047 0.000 0.804 58 E CB -0.443 29.282 29.700 0.042 0.000 0.745 58 E HN 0.367 nan 8.360 nan 0.000 0.458 59 Y N 1.221 121.493 120.300 -0.046 0.000 2.006 59 Y HA -0.281 4.269 4.550 -0.000 0.000 0.266 59 Y C 2.338 178.151 175.900 -0.145 0.000 1.133 59 Y CA 2.163 60.206 58.100 -0.095 0.000 1.098 59 Y CB -0.830 37.575 38.460 -0.091 0.000 0.969 59 Y HN -0.150 nan 8.280 nan 0.000 0.482 60 V N 1.273 120.970 119.914 -0.361 0.000 2.469 60 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 60 V C 2.427 178.403 176.094 -0.196 0.000 1.064 60 V CA 2.216 64.263 62.300 -0.422 0.000 1.066 60 V CB -0.892 30.964 31.823 0.054 0.000 0.667 60 V HN 0.577 nan 8.190 nan 0.000 0.461 61 E N 0.725 120.882 120.200 -0.072 0.000 2.038 61 E HA -0.300 4.050 4.350 -0.000 0.000 0.195 61 E C 2.070 178.647 176.600 -0.039 0.000 1.000 61 E CA 1.862 58.259 56.400 -0.004 0.000 0.803 61 E CB -0.169 29.541 29.700 0.016 0.000 0.750 61 E HN 0.595 nan 8.360 nan 0.000 0.448 62 N N -0.559 118.085 118.700 -0.094 0.000 2.416 62 N HA -0.043 4.697 4.740 -0.000 0.000 0.177 62 N C 1.273 176.690 175.510 -0.154 0.000 1.036 62 N CA 1.172 54.170 53.050 -0.087 0.000 0.901 62 N CB -0.037 38.412 38.487 -0.064 0.000 0.976 62 N HN 0.089 nan 8.380 nan 0.000 0.444 63 T N 0.001 114.350 114.554 -0.342 0.000 2.472 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.249 63 T C 0.334 174.880 174.700 -0.257 0.000 1.205 63 T CA 1.776 63.574 62.100 -0.502 0.000 1.268 63 T CB -0.435 67.734 68.868 -1.164 0.000 0.872 63 T HN 0.406 nan 8.240 nan 0.000 0.393 64 W N 2.791 124.010 121.300 -0.135 0.000 2.497 64 W HA 0.620 5.280 4.660 0.000 0.000 0.359 64 W C -0.186 176.303 176.519 -0.049 0.000 1.131 64 W CA -2.263 55.035 57.345 -0.078 0.000 1.280 64 W CB 0.022 29.438 29.460 -0.074 0.000 1.319 64 W HN 0.202 nan 8.180 nan 0.000 0.626 65 K N 1.978 122.532 120.400 0.256 0.000 2.440 65 K HA 0.482 4.802 4.320 -0.000 0.000 0.270 65 K C -0.104 176.573 176.600 0.128 0.000 0.980 65 K CA -0.157 56.217 56.287 0.145 0.000 0.953 65 K CB 0.432 32.984 32.500 0.088 0.000 0.925 65 K HN 0.905 nan 8.250 nan 0.000 0.497 66 L N -3.441 117.858 121.223 0.127 0.000 3.176 66 L HA 0.460 4.800 4.340 -0.000 0.000 0.294 66 L C -0.885 176.104 176.870 0.197 0.000 0.981 66 L CA -1.278 53.652 54.840 0.150 0.000 1.015 66 L CB 0.746 42.893 42.059 0.148 0.000 1.591 66 L HN 0.853 nan 8.230 nan 0.000 0.371 67 E N -0.084 120.289 120.200 0.290 0.000 4.986 67 E HA -0.164 4.186 4.350 -0.000 0.000 0.189 67 E C 0.861 177.451 176.600 -0.016 0.000 1.463 67 E CA 2.127 58.615 56.400 0.147 0.000 2.419 67 E CB -1.345 28.400 29.700 0.074 0.000 2.049 67 E HN 1.211 nan 8.360 nan 0.000 0.476 68 G N 0.163 108.888 108.800 -0.125 0.000 2.462 68 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 68 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 68 G C 1.084 175.943 174.900 -0.069 0.000 1.121 68 G CA 1.467 46.465 45.100 -0.170 0.000 0.758 68 G HN 0.612 nan 8.290 nan 0.000 0.559 69 E N 0.105 120.300 120.200 -0.009 0.000 2.204 69 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 69 E C 2.343 178.969 176.600 0.043 0.000 0.989 69 E CA 0.546 56.956 56.400 0.016 0.000 0.824 69 E CB -0.344 29.372 29.700 0.026 0.000 0.756 69 E HN 0.470 nan 8.360 nan 0.000 0.477 70 L N 0.888 122.165 121.223 0.090 0.000 2.027 70 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 70 L C 2.901 179.858 176.870 0.145 0.000 1.074 70 L CA 1.328 56.251 54.840 0.138 0.000 0.745 70 L CB -0.124 42.074 42.059 0.231 0.000 0.898 70 L HN 0.046 nan 8.230 nan 0.000 0.433 71 R N -0.119 120.464 120.500 0.139 0.000 2.120 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 71 R C 2.158 178.470 176.300 0.020 0.000 1.123 71 R CA 1.332 57.475 56.100 0.071 0.000 0.975 71 R CB -0.284 29.915 30.300 -0.169 0.000 0.866 71 R HN 0.551 nan 8.270 nan 0.000 0.446 72 A N 0.445 123.266 122.820 0.001 0.000 1.930 72 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 72 A C 2.012 179.600 177.584 0.006 0.000 1.175 72 A CA 1.572 53.607 52.037 -0.004 0.000 0.627 72 A CB -0.502 18.493 19.000 -0.008 0.000 0.815 72 A HN 0.565 nan 8.150 nan 0.000 0.443 73 E N -0.053 120.159 120.200 0.020 0.000 2.106 73 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 73 E C 1.836 178.443 176.600 0.011 0.000 0.984 73 E CA 1.242 57.652 56.400 0.015 0.000 0.806 73 E CB -0.100 29.614 29.700 0.023 0.000 0.750 73 E HN 0.340 nan 8.360 nan 0.000 0.458 74 V N 1.394 121.323 119.914 0.025 0.000 2.287 74 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 74 V C 2.484 178.573 176.094 -0.007 0.000 1.053 74 V CA 1.997 64.308 62.300 0.020 0.000 1.027 74 V CB -0.834 31.022 31.823 0.055 0.000 0.646 74 V HN 0.426 nan 8.190 nan 0.000 0.447 75 A N -0.363 122.454 122.820 -0.005 0.000 2.014 75 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 75 A C 2.381 179.945 177.584 -0.032 0.000 1.163 75 A CA 1.587 53.611 52.037 -0.023 0.000 0.652 75 A CB -0.576 18.416 19.000 -0.013 0.000 0.808 75 A HN 0.552 nan 8.150 nan 0.000 0.449 76 A N 0.790 123.597 122.820 -0.021 0.000 1.877 76 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 76 A C 1.923 179.488 177.584 -0.031 0.000 1.186 76 A CA 1.671 53.695 52.037 -0.021 0.000 0.620 76 A CB -0.610 18.383 19.000 -0.010 0.000 0.822 76 A HN 0.545 nan 8.150 nan 0.000 0.443 77 N N 0.164 118.843 118.700 -0.035 0.000 2.223 77 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 77 N C 1.643 177.107 175.510 -0.076 0.000 1.016 77 N CA 1.539 54.563 53.050 -0.045 0.000 0.863 77 N CB -0.394 38.069 38.487 -0.039 0.000 0.983 77 N HN 0.593 nan 8.380 nan 0.000 0.429 78 I N 1.294 121.799 120.570 -0.108 0.000 2.439 78 I HA -0.179 3.991 4.170 -0.000 0.000 0.251 78 I C 1.876 177.929 176.117 -0.106 0.000 1.139 78 I CA 0.884 62.081 61.300 -0.173 0.000 1.438 78 I CB -0.131 37.731 38.000 -0.230 0.000 1.085 78 I HN 0.047 nan 8.210 nan 0.000 0.427 79 K N 0.635 120.996 120.400 -0.066 0.000 2.209 79 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 79 K C 2.238 178.817 176.600 -0.036 0.000 1.048 79 K CA 0.998 57.259 56.287 -0.042 0.000 0.940 79 K CB -0.174 32.309 32.500 -0.029 0.000 0.729 79 K HN 0.262 nan 8.250 nan 0.000 0.451 80 R N 1.277 121.753 120.500 -0.039 0.000 2.075 80 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 80 R C 2.005 178.288 176.300 -0.028 0.000 1.114 80 R CA 0.763 56.846 56.100 -0.027 0.000 0.972 80 R CB -0.070 30.216 30.300 -0.024 0.000 0.869 80 R HN 0.102 nan 8.270 nan 0.000 0.437 81 L N 0.698 121.895 121.223 -0.045 0.000 2.456 81 L HA -0.073 4.267 4.340 -0.000 0.000 0.224 81 L C 2.499 179.351 176.870 -0.029 0.000 1.148 81 L CA 0.716 55.534 54.840 -0.037 0.000 0.825 81 L CB -0.255 41.763 42.059 -0.068 0.000 0.937 81 L HN 0.385 nan 8.230 nan 0.000 0.450 82 M N 0.331 119.910 119.600 -0.035 0.000 2.552 82 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 82 M C 1.739 178.030 176.300 -0.016 0.000 1.159 82 M CA 1.260 56.545 55.300 -0.024 0.000 1.176 82 M CB 0.009 32.592 32.600 -0.029 0.000 1.327 82 M HN 0.216 nan 8.290 nan 0.000 0.481 83 D N 0.661 121.051 120.400 -0.015 0.000 2.263 83 D HA -0.174 4.466 4.640 -0.000 0.000 0.208 83 D C 1.544 177.840 176.300 -0.006 0.000 0.971 83 D CA 1.299 55.293 54.000 -0.010 0.000 0.867 83 D CB -0.399 40.395 40.800 -0.009 0.000 0.929 83 D HN 0.521 nan 8.370 nan 0.000 0.492 84 I N -0.769 119.798 120.570 -0.005 0.000 3.366 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.267 84 I C 0.970 177.088 176.117 0.000 0.000 1.149 84 I CA 1.286 62.586 61.300 0.000 0.000 1.436 84 I CB 0.669 38.672 38.000 0.006 0.000 1.379 84 I HN 0.197 nan 8.210 nan 0.000 0.460 85 G N 1.969 110.769 108.800 0.000 0.000 3.035 85 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 85 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 85 G C 0.139 175.046 174.900 0.011 0.000 1.063 85 G CA -0.310 44.787 45.100 -0.005 0.000 1.109 85 G HN 0.837 nan 8.290 nan 0.000 0.563 86 C N -0.801 118.518 119.300 0.032 0.000 2.580 86 C HA 0.640 5.100 4.460 -0.000 0.000 0.371 86 C C 1.663 176.711 174.990 0.096 0.000 1.308 86 C CA -0.640 58.426 59.018 0.080 0.000 2.428 86 C CB 0.158 27.944 27.740 0.076 0.000 2.529 86 C HN 0.527 nan 8.230 nan 0.000 0.657 87 Y N 0.738 121.051 120.300 0.023 0.000 2.384 87 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 87 Y C 2.761 178.687 175.900 0.044 0.000 1.152 87 Y CA 2.047 60.163 58.100 0.027 0.000 1.258 87 Y CB -0.292 38.179 38.460 0.018 0.000 0.979 87 Y HN 0.710 nan 8.280 nan 0.000 0.549 88 R N -1.415 119.195 120.500 0.183 0.000 2.090 88 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 88 R C 2.612 179.039 176.300 0.212 0.000 1.110 88 R CA 1.052 57.255 56.100 0.171 0.000 0.973 88 R CB -0.747 29.635 30.300 0.137 0.000 0.869 88 R HN 0.340 nan 8.270 nan 0.000 0.440 89 G N 1.089 109.961 108.800 0.120 0.000 2.394 89 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 89 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 89 G C 1.392 176.352 174.900 0.100 0.000 1.165 89 G CA 0.248 45.404 45.100 0.094 0.000 0.784 89 G HN 0.106 nan 8.290 nan 0.000 0.535 90 L N 0.294 121.526 121.223 0.015 0.000 2.362 90 L HA 0.005 4.345 4.340 -0.000 0.000 0.219 90 L C 2.929 179.784 176.870 -0.025 0.000 1.134 90 L CA 0.337 55.152 54.840 -0.041 0.000 0.807 90 L CB -0.233 41.734 42.059 -0.152 0.000 0.927 90 L HN 0.099 nan 8.230 nan 0.000 0.447 91 R N -0.635 119.871 120.500 0.011 0.000 2.119 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.222 91 R C 1.928 178.179 176.300 -0.081 0.000 1.088 91 R CA 1.071 57.148 56.100 -0.039 0.000 0.984 91 R CB -0.688 29.582 30.300 -0.050 0.000 0.884 91 R HN 0.441 nan 8.270 nan 0.000 0.447 92 H N -0.066 118.995 119.070 -0.015 0.000 2.470 92 H HA 0.084 4.640 4.556 -0.000 0.000 0.289 92 H C 2.030 177.349 175.328 -0.016 0.000 1.033 92 H CA 0.859 56.900 56.048 -0.011 0.000 1.331 92 H CB 0.168 29.927 29.762 -0.006 0.000 1.414 92 H HN -0.077 nan 8.280 nan 0.000 0.545 93 R N 0.451 121.003 120.500 0.086 0.000 2.075 93 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 93 R C 2.203 178.508 176.300 0.008 0.000 1.140 93 R CA 1.375 57.495 56.100 0.033 0.000 0.928 93 R CB -0.225 30.079 30.300 0.006 0.000 0.834 93 R HN 0.163 nan 8.270 nan 0.000 0.429 94 R N -0.985 119.508 120.500 -0.011 0.000 2.276 94 R HA -0.000 4.340 4.340 -0.000 0.000 0.203 94 R C 0.341 176.626 176.300 -0.024 0.000 1.017 94 R CA 0.952 57.040 56.100 -0.020 0.000 1.010 94 R CB 0.264 30.546 30.300 -0.030 0.000 0.900 94 R HN 0.511 nan 8.270 nan 0.000 0.469 95 G N 0.178 108.959 108.800 -0.033 0.000 2.175 95 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 95 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 95 G C 0.056 174.909 174.900 -0.079 0.000 0.982 95 G CA 0.060 45.130 45.100 -0.050 0.000 0.641 95 G HN 0.180 nan 8.290 nan 0.000 0.527 96 L N 2.067 123.244 121.223 -0.077 0.000 2.476 96 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 96 L C -1.070 175.730 176.870 -0.116 0.000 1.224 96 L CA -1.644 53.152 54.840 -0.074 0.000 0.821 96 L CB 0.084 42.112 42.059 -0.051 0.000 1.101 96 L HN 0.016 nan 8.230 nan 0.000 0.488 97 P HA 0.024 nan 4.420 nan 0.000 0.274 97 P C 0.343 177.598 177.300 -0.074 0.000 1.231 97 P CA -0.276 62.771 63.100 -0.089 0.000 0.790 97 P CB 1.039 32.711 31.700 -0.047 0.000 0.951 98 V N 1.813 121.684 119.914 -0.072 0.000 3.541 98 V HA 0.014 4.134 4.120 -0.000 0.000 0.267 98 V C 1.872 177.980 176.094 0.024 0.000 1.213 98 V CA 1.224 63.520 62.300 -0.007 0.000 1.149 98 V CB -1.266 30.577 31.823 0.033 0.000 0.822 98 V HN 0.420 nan 8.190 nan 0.000 0.462 99 R N 0.774 121.278 120.500 0.007 0.000 2.317 99 R HA 0.322 4.662 4.340 -0.000 0.000 0.208 99 R C 1.728 178.038 176.300 0.016 0.000 0.914 99 R CA 0.400 56.507 56.100 0.011 0.000 1.060 99 R CB -0.404 29.896 30.300 0.001 0.000 1.015 99 R HN 0.455 nan 8.270 nan 0.000 0.498 100 G N 1.399 110.213 108.800 0.023 0.000 2.258 100 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.274 100 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.274 100 G C 0.012 174.921 174.900 0.015 0.000 1.021 100 G CA 0.696 45.815 45.100 0.030 0.000 0.798 100 G HN 0.395 nan 8.290 nan 0.000 0.507 101 Q N -0.831 118.972 119.800 0.005 0.000 2.631 101 Q HA 0.327 4.667 4.340 -0.000 0.000 0.184 101 Q C 0.927 176.927 176.000 0.000 0.000 1.157 101 Q CA -0.334 55.469 55.803 0.000 0.000 1.241 101 Q CB 0.284 29.019 28.738 -0.005 0.000 1.343 101 Q HN 0.247 nan 8.270 nan 0.000 0.671 102 R N 2.063 122.562 120.500 -0.002 0.000 2.435 102 R HA -0.019 4.321 4.340 -0.000 0.000 0.325 102 R C 0.766 177.064 176.300 -0.004 0.000 1.149 102 R CA 0.479 56.578 56.100 -0.002 0.000 0.995 102 R CB -0.418 29.880 30.300 -0.003 0.000 1.008 102 R HN 0.785 nan 8.270 nan 0.000 0.470 103 T N -1.314 113.239 114.554 -0.002 0.000 3.051 103 T HA -0.009 4.341 4.350 -0.000 0.000 0.255 103 T C 1.712 176.410 174.700 -0.003 0.000 1.085 103 T CA -0.084 62.014 62.100 -0.004 0.000 1.109 103 T CB 0.194 69.061 68.868 -0.003 0.000 0.921 103 T HN 0.426 nan 8.240 nan 0.000 0.488 104 R N 1.966 122.465 120.500 -0.001 0.000 2.148 104 R HA -0.047 4.293 4.340 -0.000 0.000 0.227 104 R C 1.618 177.916 176.300 -0.002 0.000 1.103 104 R CA 1.701 57.800 56.100 -0.001 0.000 0.983 104 R CB -0.332 29.968 30.300 0.000 0.000 0.874 104 R HN 0.670 nan 8.270 nan 0.000 0.451 105 T N -1.545 113.007 114.554 -0.003 0.000 2.847 105 T HA 0.151 4.501 4.350 -0.000 0.000 0.237 105 T C 0.990 175.687 174.700 -0.005 0.000 1.049 105 T CA -0.314 61.784 62.100 -0.004 0.000 1.107 105 T CB -0.431 68.435 68.868 -0.004 0.000 2.638 105 T HN 0.199 nan 8.240 nan 0.000 0.487 106 N N 2.039 120.736 118.700 -0.006 0.000 2.097 106 N HA 0.161 4.901 4.740 -0.000 0.000 0.235 106 N C 1.242 176.746 175.510 -0.010 0.000 1.252 106 N CA 0.706 53.752 53.050 -0.007 0.000 0.944 106 N CB -1.091 37.392 38.487 -0.007 0.000 1.005 106 N HN 1.541 nan 8.380 nan 0.000 0.399 107 A N -2.030 120.783 122.820 -0.011 0.000 3.194 107 A HA -0.157 4.163 4.320 -0.000 0.000 0.235 107 A C 1.228 178.802 177.584 -0.016 0.000 1.339 107 A CA 0.883 52.910 52.037 -0.015 0.000 0.930 107 A CB -2.057 16.934 19.000 -0.016 0.000 1.101 107 A HN 0.494 nan 8.150 nan 0.000 0.713 108 R N -0.105 120.387 120.500 -0.013 0.000 2.241 108 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 108 R C 2.078 178.370 176.300 -0.014 0.000 1.101 108 R CA 1.893 57.985 56.100 -0.012 0.000 0.995 108 R CB -0.873 29.422 30.300 -0.009 0.000 0.870 108 R HN 0.698 nan 8.270 nan 0.000 0.463 109 T N -0.139 114.406 114.554 -0.015 0.000 2.803 109 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 109 T C 1.547 176.236 174.700 -0.018 0.000 1.052 109 T CA 1.362 63.452 62.100 -0.015 0.000 1.136 109 T CB -0.041 68.817 68.868 -0.016 0.000 0.864 109 T HN 0.297 nan 8.240 nan 0.000 0.467 110 R N 0.067 120.552 120.500 -0.025 0.000 2.250 110 R HA 0.214 4.554 4.340 -0.000 0.000 0.194 110 R C 1.986 178.270 176.300 -0.026 0.000 0.927 110 R CA 0.264 56.345 56.100 -0.032 0.000 1.052 110 R CB 0.238 30.506 30.300 -0.053 0.000 1.055 110 R HN 0.251 nan 8.270 nan 0.000 0.537 111 K N 0.653 121.039 120.400 -0.023 0.000 2.487 111 K HA 0.126 4.446 4.320 -0.000 0.000 0.192 111 K C 0.723 177.316 176.600 -0.013 0.000 1.027 111 K CA 0.429 56.705 56.287 -0.018 0.000 1.054 111 K CB 0.536 33.025 32.500 -0.017 0.000 0.824 111 K HN 0.261 nan 8.250 nan 0.000 0.510 112 G N 2.405 111.198 108.800 -0.012 0.000 2.693 112 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.226 112 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.226 112 G C -2.554 172.342 174.900 -0.007 0.000 1.354 112 G CA -0.785 44.310 45.100 -0.008 0.000 0.873 112 G HN 0.046 nan 8.290 nan 0.000 0.562 113 P HA 0.229 nan 4.420 nan 0.000 0.271 113 P C -0.177 177.120 177.300 -0.005 0.000 1.244 113 P CA -0.094 63.004 63.100 -0.005 0.000 0.793 113 P CB 0.328 32.026 31.700 -0.004 0.000 0.984 114 R N 1.153 121.651 120.500 -0.005 0.000 2.291 114 R HA 0.120 4.460 4.340 -0.000 0.000 0.333 114 R C 0.075 176.372 176.300 -0.004 0.000 1.082 114 R CA -0.178 55.919 56.100 -0.005 0.000 0.948 114 R CB -0.155 30.142 30.300 -0.004 0.000 1.009 114 R HN 0.274 nan 8.270 nan 0.000 0.460 115 K N 2.261 122.658 120.400 -0.004 0.000 2.111 115 K HA 0.054 4.374 4.320 -0.000 0.000 0.249 115 K C 0.875 177.473 176.600 -0.004 0.000 1.157 115 K CA 0.036 56.321 56.287 -0.004 0.000 1.048 115 K CB 0.460 32.957 32.500 -0.004 0.000 1.498 115 K HN 0.428 nan 8.250 nan 0.000 0.344 116 T N 0.213 114.765 114.554 -0.003 0.000 2.544 116 T HA -0.189 4.161 4.350 -0.000 0.000 0.264 116 T C 0.765 175.463 174.700 -0.003 0.000 1.096 116 T CA 1.357 63.455 62.100 -0.003 0.000 1.181 116 T CB -0.322 68.544 68.868 -0.002 0.000 0.864 116 T HN 0.365 nan 8.240 nan 0.000 0.415 117 V N 0.000 119.912 119.914 -0.003 0.000 2.409 117 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 117 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 117 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 117 V HN 0.000 nan 8.190 nan 0.000 0.556