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 2q81_1_C DATA FIRST_RESID 1 DATA SEQUENCE SDFPQHSQHV LEQLNQQRQL GLLCDCTFVV DGVHFKAHKA VLAACSEYFK DATA SEQUENCE MLFVDQKDVV HLDISNAAGL GQVLEFMYTA KLSLSPENVD DVLAVATFLQ DATA SEQUENCE MQDIITACHA LKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.622 174.600 0.037 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 D N 0.567 120.997 120.400 0.051 0.000 2.369 2 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 2 D C 1.048 177.431 176.300 0.138 0.000 1.271 2 D CA -0.497 53.555 54.000 0.086 0.000 0.942 2 D CB 0.215 41.062 40.800 0.078 0.000 1.129 2 D HN 0.292 nan 8.370 nan 0.000 0.476 3 F N 0.685 120.657 119.950 0.037 0.000 2.095 3 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 3 F C -1.017 174.827 175.800 0.073 0.000 1.104 3 F CA 0.898 58.936 58.000 0.063 0.000 1.232 3 F CB -1.277 37.744 39.000 0.036 0.000 0.987 3 F HN 0.305 nan 8.300 nan 0.000 0.475 4 P HA -0.256 nan 4.420 nan 0.000 0.216 4 P C 1.445 178.686 177.300 -0.098 0.000 1.157 4 P CA 2.171 65.242 63.100 -0.049 0.000 0.880 4 P CB -0.134 31.589 31.700 0.039 0.000 0.791 5 Q N -1.521 118.260 119.800 -0.032 0.000 2.016 5 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 5 Q C 2.364 178.350 176.000 -0.024 0.000 0.978 5 Q CA 1.507 57.300 55.803 -0.017 0.000 0.833 5 Q CB -0.962 27.785 28.738 0.016 0.000 0.895 5 Q HN 0.328 nan 8.270 nan 0.000 0.427 6 H N -0.770 118.233 119.070 -0.111 0.000 2.352 6 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 6 H C 1.943 177.177 175.328 -0.158 0.000 1.097 6 H CA 1.719 57.708 56.048 -0.098 0.000 1.311 6 H CB 0.165 29.883 29.762 -0.073 0.000 1.377 6 H HN 0.302 nan 8.280 nan 0.000 0.504 7 S N 0.628 116.099 115.700 -0.383 0.000 2.365 7 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 7 S C 2.146 176.573 174.600 -0.289 0.000 1.039 7 S CA 1.638 59.561 58.200 -0.462 0.000 1.033 7 S CB -0.238 62.565 63.200 -0.663 0.000 0.887 7 S HN 0.563 nan 8.310 nan 0.000 0.447 8 Q N -0.233 119.443 119.800 -0.205 0.000 2.084 8 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 8 Q C 2.196 178.127 176.000 -0.115 0.000 0.978 8 Q CA 1.391 57.114 55.803 -0.133 0.000 0.844 8 Q CB -0.346 28.344 28.738 -0.081 0.000 0.898 8 Q HN 0.678 nan 8.270 nan 0.000 0.426 9 H N 0.288 119.242 119.070 -0.193 0.000 2.319 9 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 9 H C 1.992 177.192 175.328 -0.213 0.000 1.092 9 H CA 1.624 57.562 56.048 -0.184 0.000 1.302 9 H CB 0.165 29.813 29.762 -0.189 0.000 1.373 9 H HN 0.073 nan 8.280 nan 0.000 0.497 10 V N 1.224 120.940 119.914 -0.329 0.000 2.295 10 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 10 V C 2.871 178.806 176.094 -0.266 0.000 1.049 10 V CA 1.578 63.682 62.300 -0.328 0.000 1.024 10 V CB -0.693 30.952 31.823 -0.298 0.000 0.648 10 V HN 0.267 nan 8.190 nan 0.000 0.447 11 L N -0.058 121.032 121.223 -0.221 0.000 2.093 11 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 11 L C 2.377 179.181 176.870 -0.110 0.000 1.085 11 L CA 1.789 56.532 54.840 -0.162 0.000 0.755 11 L CB -0.744 41.221 42.059 -0.157 0.000 0.904 11 L HN 0.358 nan 8.230 nan 0.000 0.435 12 E N -0.976 119.135 120.200 -0.148 0.000 2.070 12 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 12 E C 2.089 178.607 176.600 -0.138 0.000 1.004 12 E CA 1.391 57.717 56.400 -0.124 0.000 0.805 12 E CB -0.079 29.535 29.700 -0.142 0.000 0.744 12 E HN 0.550 nan 8.360 nan 0.000 0.451 13 Q N 0.232 119.883 119.800 -0.248 0.000 2.084 13 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 13 Q C 2.432 178.382 176.000 -0.082 0.000 0.978 13 Q CA 0.969 56.651 55.803 -0.202 0.000 0.844 13 Q CB -0.240 28.318 28.738 -0.300 0.000 0.898 13 Q HN 0.380 nan 8.270 nan 0.000 0.426 14 L N 0.690 121.869 121.223 -0.074 0.000 2.093 14 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 14 L C 2.225 179.220 176.870 0.209 0.000 1.085 14 L CA 1.047 55.892 54.840 0.008 0.000 0.755 14 L CB -0.463 41.523 42.059 -0.122 0.000 0.904 14 L HN 0.227 nan 8.230 nan 0.000 0.435 15 N N 0.002 118.808 118.700 0.176 0.000 2.142 15 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 15 N C 1.912 177.417 175.510 -0.008 0.000 1.023 15 N CA 1.360 54.467 53.050 0.095 0.000 0.852 15 N CB 0.000 38.550 38.487 0.105 0.000 0.998 15 N HN 0.250 nan 8.380 nan 0.000 0.424 16 Q N -0.167 119.630 119.800 -0.005 0.000 2.096 16 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 16 Q C 1.998 177.994 176.000 -0.007 0.000 0.982 16 Q CA 1.432 57.225 55.803 -0.017 0.000 0.850 16 Q CB -0.101 28.620 28.738 -0.028 0.000 0.901 16 Q HN 0.599 nan 8.270 nan 0.000 0.422 17 Q N -0.083 119.734 119.800 0.029 0.000 2.135 17 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 17 Q C 2.042 178.043 176.000 0.001 0.000 0.981 17 Q CA 1.141 56.976 55.803 0.053 0.000 0.856 17 Q CB -0.188 28.651 28.738 0.169 0.000 0.902 17 Q HN 0.224 nan 8.270 nan 0.000 0.425 18 R N 0.776 121.257 120.500 -0.032 0.000 2.120 18 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 18 R C 2.125 178.361 176.300 -0.106 0.000 1.123 18 R CA 1.436 57.446 56.100 -0.150 0.000 0.975 18 R CB 0.099 30.186 30.300 -0.355 0.000 0.866 18 R HN 0.357 nan 8.270 nan 0.000 0.446 19 Q N -0.294 119.462 119.800 -0.073 0.000 2.050 19 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 19 Q C 1.822 177.796 176.000 -0.043 0.000 0.980 19 Q CA 1.253 57.025 55.803 -0.051 0.000 0.840 19 Q CB -0.012 28.704 28.738 -0.037 0.000 0.898 19 Q HN 0.229 nan 8.270 nan 0.000 0.424 20 L N -1.439 119.761 121.223 -0.038 0.000 2.270 20 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 20 L C 1.708 178.555 176.870 -0.039 0.000 1.104 20 L CA 1.789 56.609 54.840 -0.033 0.000 0.804 20 L CB -0.661 41.384 42.059 -0.023 0.000 0.937 20 L HN 0.472 nan 8.230 nan 0.000 0.450 21 G N -1.168 107.600 108.800 -0.052 0.000 2.253 21 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.251 21 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.251 21 G C 1.274 176.134 174.900 -0.066 0.000 0.998 21 G CA 0.622 45.683 45.100 -0.065 0.000 0.621 21 G HN 0.327 nan 8.290 nan 0.000 0.524 22 L N -0.171 121.026 121.223 -0.043 0.000 2.046 22 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 22 L C 2.609 179.458 176.870 -0.035 0.000 1.077 22 L CA 1.512 56.332 54.840 -0.033 0.000 0.747 22 L CB -0.356 41.692 42.059 -0.018 0.000 0.896 22 L HN 0.296 nan 8.230 nan 0.000 0.432 23 L N -1.100 120.109 121.223 -0.023 0.000 2.611 23 L HA 0.077 4.417 4.340 -0.000 0.000 0.229 23 L C 0.825 177.670 176.870 -0.043 0.000 1.137 23 L CA -0.617 54.229 54.840 0.010 0.000 0.901 23 L CB 0.043 42.146 42.059 0.074 0.000 1.098 23 L HN 0.297 nan 8.230 nan 0.000 0.456 24 C N 0.692 119.868 119.300 -0.207 0.000 2.563 24 C HA 0.100 4.560 4.460 -0.000 0.000 0.358 24 C C 1.335 176.183 174.990 -0.236 0.000 1.336 24 C CA -0.161 58.582 59.018 -0.458 0.000 2.454 24 C CB 0.699 28.197 27.740 -0.403 0.000 2.448 24 C HN 0.644 nan 8.230 nan 0.000 0.670 25 D N -1.679 118.580 120.400 -0.235 0.000 2.516 25 D HA 0.189 4.829 4.640 -0.000 0.000 0.241 25 D C -0.373 175.806 176.300 -0.202 0.000 1.246 25 D CA -0.109 53.793 54.000 -0.163 0.000 0.808 25 D CB -0.131 40.598 40.800 -0.118 0.000 1.147 25 D HN 0.420 nan 8.370 nan 0.000 0.527 26 C N 1.003 120.169 119.300 -0.222 0.000 2.481 26 C HA 0.693 5.153 4.460 -0.000 0.000 0.324 26 C C -0.894 173.963 174.990 -0.222 0.000 1.170 26 C CA -0.052 58.797 59.018 -0.282 0.000 1.361 26 C CB 0.610 28.114 27.740 -0.393 0.000 1.977 26 C HN 0.298 nan 8.230 nan 0.000 0.459 27 T N 5.962 120.371 114.554 -0.243 0.000 2.770 27 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 27 T C -0.751 173.818 174.700 -0.218 0.000 0.988 27 T CA 0.029 62.054 62.100 -0.126 0.000 0.957 27 T CB 0.401 69.218 68.868 -0.084 0.000 0.930 27 T HN 0.452 nan 8.240 nan 0.000 0.443 28 F N 2.120 122.135 119.950 0.109 0.000 2.411 28 F HA 0.476 5.003 4.527 -0.000 0.000 0.350 28 F C 0.286 176.144 175.800 0.095 0.000 1.114 28 F CA -0.956 57.135 58.000 0.151 0.000 1.135 28 F CB 1.027 40.182 39.000 0.259 0.000 1.120 28 F HN 0.175 nan 8.300 nan 0.000 0.495 29 V N 4.973 124.976 119.914 0.150 0.000 2.328 29 V HA 0.548 4.668 4.120 -0.000 0.000 0.278 29 V C -0.652 175.544 176.094 0.169 0.000 1.021 29 V CA -0.698 61.614 62.300 0.020 0.000 0.838 29 V CB 1.434 33.138 31.823 -0.198 0.000 0.999 29 V HN 0.564 nan 8.190 nan 0.000 0.447 30 V N 4.301 124.356 119.914 0.234 0.000 2.655 30 V HA 0.466 4.586 4.120 -0.000 0.000 0.301 30 V C -0.358 175.859 176.094 0.204 0.000 1.082 30 V CA -0.437 62.001 62.300 0.231 0.000 0.899 30 V CB 1.762 33.753 31.823 0.280 0.000 1.014 30 V HN 0.965 nan 8.190 nan 0.000 0.429 31 D N 4.843 125.326 120.400 0.139 0.000 2.708 31 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 31 D C 1.169 177.529 176.300 0.099 0.000 1.146 31 D CA 1.741 55.806 54.000 0.108 0.000 0.662 31 D CB -1.218 39.648 40.800 0.109 0.000 1.059 31 D HN 1.833 nan 8.370 nan 0.000 0.428 32 G N -2.216 106.649 108.800 0.107 0.000 2.179 32 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 32 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 32 G C 0.376 175.348 174.900 0.120 0.000 0.977 32 G CA 0.402 45.565 45.100 0.103 0.000 0.641 32 G HN 0.618 nan 8.290 nan 0.000 0.533 33 V N 1.378 121.360 119.914 0.113 0.000 2.483 33 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 33 V C 0.239 176.360 176.094 0.043 0.000 1.035 33 V CA -0.916 61.370 62.300 -0.024 0.000 0.896 33 V CB 1.566 33.265 31.823 -0.207 0.000 0.986 33 V HN 0.363 nan 8.190 nan 0.000 0.447 34 H N 3.956 122.843 119.070 -0.305 0.000 2.488 34 H HA 0.470 5.026 4.556 -0.000 0.000 0.322 34 H C -1.389 173.722 175.328 -0.362 0.000 1.078 34 H CA -0.406 55.531 56.048 -0.184 0.000 1.260 34 H CB 1.240 30.945 29.762 -0.096 0.000 1.425 34 H HN 0.479 nan 8.280 nan 0.000 0.471 35 F N 2.717 122.796 119.950 0.216 0.000 2.467 35 F HA 0.321 4.848 4.527 -0.000 0.000 0.336 35 F C 0.293 176.204 175.800 0.185 0.000 1.123 35 F CA -0.906 57.199 58.000 0.175 0.000 0.964 35 F CB 1.422 40.528 39.000 0.175 0.000 1.136 35 F HN 0.246 nan 8.300 nan 0.000 0.447 36 K N 2.704 123.242 120.400 0.231 0.000 2.164 36 K HA 0.940 5.260 4.320 -0.000 0.000 0.258 36 K C -0.615 176.010 176.600 0.042 0.000 0.951 36 K CA -0.853 55.491 56.287 0.095 0.000 0.844 36 K CB 2.326 34.818 32.500 -0.014 0.000 1.099 36 K HN 0.743 nan 8.250 nan 0.000 0.435 37 A N 1.673 124.490 122.820 -0.005 0.000 2.515 37 A HA 0.515 4.835 4.320 -0.000 0.000 0.299 37 A C -1.796 175.707 177.584 -0.135 0.000 1.179 37 A CA -0.862 51.181 52.037 0.010 0.000 0.656 37 A CB 0.773 19.938 19.000 0.275 0.000 1.306 37 A HN 0.792 nan 8.150 nan 0.000 0.459 38 H N 0.733 119.909 119.070 0.176 0.000 2.504 38 H HA 0.425 4.981 4.556 -0.000 0.000 0.322 38 H C 0.704 175.990 175.328 -0.071 0.000 1.055 38 H CA -0.500 55.571 56.048 0.038 0.000 1.231 38 H CB 1.615 31.430 29.762 0.089 0.000 1.417 38 H HN 0.652 nan 8.280 nan 0.000 0.472 39 K N 2.210 122.501 120.400 -0.183 0.000 2.113 39 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 39 K C 2.012 178.547 176.600 -0.108 0.000 1.047 39 K CA 1.384 57.383 56.287 -0.481 0.000 0.928 39 K CB -0.009 31.919 32.500 -0.953 0.000 0.716 39 K HN 0.660 nan 8.250 nan 0.000 0.446 40 A N 0.981 123.779 122.820 -0.036 0.000 1.902 40 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 40 A C 2.381 179.974 177.584 0.016 0.000 1.181 40 A CA 1.495 53.538 52.037 0.010 0.000 0.623 40 A CB -0.587 18.410 19.000 -0.005 0.000 0.818 40 A HN 0.081 nan 8.150 nan 0.000 0.443 41 V N -0.425 119.484 119.914 -0.008 0.000 2.358 41 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 41 V C 2.482 178.561 176.094 -0.025 0.000 1.047 41 V CA 1.707 63.945 62.300 -0.104 0.000 1.035 41 V CB -0.765 30.879 31.823 -0.298 0.000 0.658 41 V HN 0.461 nan 8.190 nan 0.000 0.452 42 L N 0.645 121.904 121.223 0.060 0.000 2.042 42 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 42 L C 2.588 179.630 176.870 0.286 0.000 1.076 42 L CA 2.402 57.327 54.840 0.143 0.000 0.749 42 L CB -1.265 40.780 42.059 -0.023 0.000 0.893 42 L HN 0.311 nan 8.230 nan 0.000 0.432 43 A N -1.112 121.878 122.820 0.284 0.000 1.969 43 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 43 A C 2.446 180.124 177.584 0.156 0.000 1.169 43 A CA 1.414 53.610 52.037 0.266 0.000 0.635 43 A CB -0.752 18.402 19.000 0.257 0.000 0.810 43 A HN 0.379 nan 8.150 nan 0.000 0.445 44 A N -1.428 121.452 122.820 0.100 0.000 1.969 44 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 44 A C 2.009 179.630 177.584 0.062 0.000 1.169 44 A CA 1.687 53.757 52.037 0.055 0.000 0.635 44 A CB -0.781 18.221 19.000 0.003 0.000 0.810 44 A HN 0.604 nan 8.150 nan 0.000 0.445 45 C N -1.494 117.859 119.300 0.089 0.000 3.019 45 C HA 0.444 4.904 4.460 -0.000 0.000 0.295 45 C C 1.168 176.243 174.990 0.142 0.000 1.256 45 C CA 0.294 59.375 59.018 0.105 0.000 1.706 45 C CB -0.653 27.146 27.740 0.098 0.000 2.153 45 C HN 0.462 nan 8.230 nan 0.000 0.618 46 S N 0.204 116.010 115.700 0.177 0.000 2.614 46 S HA 0.294 4.764 4.470 -0.000 0.000 0.288 46 S C 0.469 175.141 174.600 0.120 0.000 1.137 46 S CA -0.221 58.067 58.200 0.148 0.000 0.992 46 S CB 0.841 64.169 63.200 0.215 0.000 1.026 46 S HN 0.234 nan 8.310 nan 0.000 0.486 47 E N 2.887 123.122 120.200 0.058 0.000 2.110 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 47 E C 1.225 177.830 176.600 0.008 0.000 0.988 47 E CA 1.301 57.722 56.400 0.036 0.000 0.804 47 E CB -0.280 29.433 29.700 0.022 0.000 0.745 47 E HN 0.892 nan 8.360 nan 0.000 0.458 48 Y N 0.243 120.459 120.300 -0.140 0.000 2.097 48 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 48 Y C 2.086 177.867 175.900 -0.197 0.000 1.152 48 Y CA 1.775 59.744 58.100 -0.217 0.000 1.136 48 Y CB -0.537 37.693 38.460 -0.383 0.000 0.975 48 Y HN -0.068 nan 8.280 nan 0.000 0.498 49 F N 0.963 120.854 119.950 -0.097 0.000 2.171 49 F HA -0.163 4.364 4.527 0.000 0.000 0.300 49 F C 2.524 178.145 175.800 -0.298 0.000 1.090 49 F CA 1.830 59.648 58.000 -0.302 0.000 1.293 49 F CB -0.976 38.041 39.000 0.029 0.000 1.013 49 F HN 0.062 nan 8.300 nan 0.000 0.486 50 K N 0.210 120.674 120.400 0.108 0.000 2.001 50 K HA -0.235 4.085 4.320 -0.000 0.000 0.214 50 K C 2.125 178.718 176.600 -0.011 0.000 1.050 50 K CA 2.011 58.355 56.287 0.096 0.000 0.934 50 K CB -0.247 32.299 32.500 0.077 0.000 0.718 50 K HN 0.161 nan 8.250 nan 0.000 0.443 51 M N 0.479 120.009 119.600 -0.116 0.000 2.108 51 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 51 M C 2.296 178.461 176.300 -0.224 0.000 1.066 51 M CA 1.092 56.300 55.300 -0.155 0.000 1.107 51 M CB -0.461 32.030 32.600 -0.183 0.000 1.356 51 M HN 0.252 nan 8.290 nan 0.000 0.406 52 L N 0.535 121.494 121.223 -0.440 0.000 1.970 52 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 52 L C 2.050 178.807 176.870 -0.189 0.000 1.071 52 L CA 2.156 56.722 54.840 -0.457 0.000 0.751 52 L CB -0.862 40.740 42.059 -0.761 0.000 0.889 52 L HN 0.093 nan 8.230 nan 0.000 0.432 53 F N -1.314 118.647 119.950 0.018 0.000 2.259 53 F HA -0.034 4.493 4.527 0.000 0.000 0.298 53 F C 2.283 178.088 175.800 0.009 0.000 1.088 53 F CA 1.043 59.060 58.000 0.029 0.000 1.358 53 F CB -1.091 37.938 39.000 0.047 0.000 1.040 53 F HN -0.055 nan 8.300 nan 0.000 0.505 54 V N -0.782 119.228 119.914 0.159 0.000 2.426 54 V HA -0.089 4.031 4.120 -0.000 0.000 0.242 54 V C 1.340 177.461 176.094 0.046 0.000 1.036 54 V CA 1.589 63.943 62.300 0.090 0.000 1.044 54 V CB -0.245 31.617 31.823 0.066 0.000 0.688 54 V HN 0.169 nan 8.190 nan 0.000 0.462 55 D N -0.693 119.713 120.400 0.011 0.000 2.433 55 D HA 0.094 4.734 4.640 -0.000 0.000 0.211 55 D C 0.264 176.554 176.300 -0.017 0.000 1.114 55 D CA 0.088 54.084 54.000 -0.007 0.000 0.837 55 D CB 0.546 41.332 40.800 -0.024 0.000 0.984 55 D HN 0.309 nan 8.370 nan 0.000 0.505 56 Q N 0.252 120.043 119.800 -0.016 0.000 2.481 56 Q HA -0.191 4.149 4.340 -0.000 0.000 0.272 56 Q C -0.062 175.910 176.000 -0.048 0.000 1.157 56 Q CA 0.856 56.649 55.803 -0.015 0.000 0.935 56 Q CB -2.150 26.595 28.738 0.012 0.000 1.338 56 Q HN 0.398 nan 8.270 nan 0.000 0.494 57 K N 1.360 121.698 120.400 -0.104 0.000 2.234 57 K HA 0.123 4.443 4.320 -0.000 0.000 0.282 57 K C 0.013 176.518 176.600 -0.157 0.000 1.039 57 K CA -0.447 55.767 56.287 -0.121 0.000 0.928 57 K CB 0.717 33.135 32.500 -0.137 0.000 1.039 57 K HN 0.070 nan 8.250 nan 0.000 0.470 58 D N 1.995 122.340 120.400 -0.093 0.000 2.735 58 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 58 D C 0.959 177.321 176.300 0.103 0.000 1.175 58 D CA 0.372 54.338 54.000 -0.057 0.000 0.683 58 D CB -1.353 39.218 40.800 -0.381 0.000 1.008 58 D HN 0.240 nan 8.370 nan 0.000 0.416 59 V N -0.278 119.690 119.914 0.090 0.000 2.407 59 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 59 V C 2.626 178.830 176.094 0.184 0.000 1.055 59 V CA 1.631 64.010 62.300 0.132 0.000 1.049 59 V CB -0.204 31.671 31.823 0.087 0.000 0.662 59 V HN 0.373 nan 8.190 nan 0.000 0.455 60 V N -0.382 119.630 119.914 0.164 0.000 2.469 60 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 60 V C 2.338 178.486 176.094 0.090 0.000 1.064 60 V CA 2.072 64.443 62.300 0.118 0.000 1.066 60 V CB -1.074 30.804 31.823 0.091 0.000 0.667 60 V HN 0.587 nan 8.190 nan 0.000 0.461 61 H N -0.137 118.929 119.070 -0.006 0.000 2.460 61 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 61 H C 2.039 177.074 175.328 -0.488 0.000 1.103 61 H CA 1.424 57.352 56.048 -0.199 0.000 1.292 61 H CB -0.513 29.232 29.762 -0.028 0.000 1.376 61 H HN 0.338 nan 8.280 nan 0.000 0.531 62 L N 0.049 121.264 121.223 -0.012 0.000 2.349 62 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 62 L C 1.959 178.758 176.870 -0.118 0.000 1.130 62 L CA 0.902 55.748 54.840 0.009 0.000 0.791 62 L CB -0.251 41.978 42.059 0.283 0.000 0.918 62 L HN 0.236 nan 8.230 nan 0.000 0.444 63 D N 0.583 120.886 120.400 -0.161 0.000 2.311 63 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 63 D C 1.770 177.947 176.300 -0.204 0.000 0.972 63 D CA 1.107 55.023 54.000 -0.139 0.000 0.887 63 D CB 0.072 40.792 40.800 -0.133 0.000 0.915 63 D HN 0.420 nan 8.370 nan 0.000 0.497 64 I N -0.505 119.825 120.570 -0.400 0.000 3.793 64 I HA 0.018 4.188 4.170 -0.000 0.000 0.315 64 I C 0.626 176.635 176.117 -0.180 0.000 1.275 64 I CA -0.121 60.960 61.300 -0.365 0.000 1.214 64 I CB 0.187 37.850 38.000 -0.562 0.000 1.018 64 I HN -0.263 nan 8.210 nan 0.000 0.439 65 S N 2.340 117.987 115.700 -0.088 0.000 2.564 65 S HA 0.253 4.723 4.470 -0.000 0.000 0.278 65 S C 0.009 174.630 174.600 0.036 0.000 1.333 65 S CA -0.409 57.829 58.200 0.062 0.000 1.048 65 S CB 0.422 63.692 63.200 0.116 0.000 0.900 65 S HN 0.560 nan 8.310 nan 0.000 0.505 66 N N -0.262 118.457 118.700 0.031 0.000 2.357 66 N HA 0.656 5.396 4.740 -0.000 0.000 0.284 66 N C 0.340 175.880 175.510 0.049 0.000 1.236 66 N CA -0.586 52.491 53.050 0.045 0.000 0.774 66 N CB 0.782 39.286 38.487 0.029 0.000 1.534 66 N HN 0.339 nan 8.380 nan 0.000 0.478 67 A N 0.796 123.696 122.820 0.133 0.000 1.877 67 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 67 A C 2.133 179.821 177.584 0.173 0.000 1.186 67 A CA 2.234 54.436 52.037 0.275 0.000 0.620 67 A CB -1.597 17.604 19.000 0.335 0.000 0.822 67 A HN 0.900 nan 8.150 nan 0.000 0.443 68 A N -0.552 122.333 122.820 0.107 0.000 1.865 68 A HA 0.066 4.386 4.320 -0.000 0.000 0.217 68 A C 2.461 180.040 177.584 -0.008 0.000 1.191 68 A CA 2.204 54.280 52.037 0.066 0.000 0.623 68 A CB -1.505 17.521 19.000 0.043 0.000 0.826 68 A HN 0.774 nan 8.150 nan 0.000 0.444 69 G N -0.507 108.268 108.800 -0.042 0.000 2.404 69 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 69 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 69 G C 1.486 176.294 174.900 -0.153 0.000 1.174 69 G CA 1.149 46.201 45.100 -0.079 0.000 0.780 69 G HN 0.465 nan 8.290 nan 0.000 0.537 70 L N 1.829 122.901 121.223 -0.251 0.000 2.042 70 L HA 0.086 4.426 4.340 -0.000 0.000 0.210 70 L C 2.816 179.365 176.870 -0.535 0.000 1.076 70 L CA 2.322 56.903 54.840 -0.431 0.000 0.749 70 L CB -1.093 40.594 42.059 -0.619 0.000 0.893 70 L HN 0.190 nan 8.230 nan 0.000 0.432 71 G N -1.357 107.079 108.800 -0.606 0.000 2.476 71 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 71 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 71 G C 1.421 176.286 174.900 -0.058 0.000 1.164 71 G CA 0.733 45.677 45.100 -0.261 0.000 0.768 71 G HN 0.460 nan 8.290 nan 0.000 0.560 72 Q N 0.034 119.807 119.800 -0.046 0.000 2.079 72 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 72 Q C 3.005 179.030 176.000 0.041 0.000 0.974 72 Q CA 0.844 56.654 55.803 0.012 0.000 0.840 72 Q CB -0.783 27.951 28.738 -0.006 0.000 0.898 72 Q HN 0.401 nan 8.270 nan 0.000 0.430 73 V N 1.450 121.356 119.914 -0.013 0.000 2.343 73 V HA -0.246 3.873 4.120 -0.000 0.000 0.247 73 V C 2.421 178.601 176.094 0.143 0.000 1.051 73 V CA 1.412 63.733 62.300 0.034 0.000 1.036 73 V CB -0.568 31.228 31.823 -0.046 0.000 0.654 73 V HN 0.260 nan 8.190 nan 0.000 0.451 74 L N -0.774 120.500 121.223 0.085 0.000 2.056 74 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 74 L C 2.738 179.770 176.870 0.271 0.000 1.078 74 L CA 1.238 56.190 54.840 0.186 0.000 0.749 74 L CB -0.655 41.461 42.059 0.094 0.000 0.901 74 L HN 0.293 nan 8.230 nan 0.000 0.433 75 E N 0.014 120.323 120.200 0.183 0.000 2.070 75 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 75 E C 2.018 178.742 176.600 0.206 0.000 1.004 75 E CA 1.555 58.061 56.400 0.177 0.000 0.805 75 E CB -0.392 29.387 29.700 0.132 0.000 0.744 75 E HN 0.365 nan 8.360 nan 0.000 0.451 76 F N 1.109 121.104 119.950 0.076 0.000 2.069 76 F HA -0.222 4.305 4.527 0.000 0.000 0.298 76 F C 2.458 178.294 175.800 0.059 0.000 1.113 76 F CA 1.663 59.694 58.000 0.053 0.000 1.214 76 F CB -0.329 38.687 39.000 0.025 0.000 0.978 76 F HN -0.037 nan 8.300 nan 0.000 0.474 77 M N -1.442 118.238 119.600 0.133 0.000 2.149 77 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 77 M C 1.887 178.067 176.300 -0.200 0.000 1.064 77 M CA 1.934 57.206 55.300 -0.047 0.000 1.102 77 M CB -0.671 31.954 32.600 0.041 0.000 1.369 77 M HN 0.229 nan 8.290 nan 0.000 0.408 78 Y N -0.932 119.334 120.300 -0.057 0.000 2.476 78 Y HA -0.024 4.526 4.550 -0.000 0.000 0.283 78 Y C 2.687 178.531 175.900 -0.093 0.000 1.109 78 Y CA 1.358 59.424 58.100 -0.056 0.000 1.246 78 Y CB 0.070 38.532 38.460 0.003 0.000 1.068 78 Y HN 0.333 nan 8.280 nan 0.000 0.552 79 T N -4.835 109.735 114.554 0.027 0.000 2.975 79 T HA 0.523 4.873 4.350 -0.000 0.000 0.261 79 T C 1.337 175.967 174.700 -0.117 0.000 0.984 79 T CA 0.288 62.374 62.100 -0.023 0.000 0.911 79 T CB 0.258 69.142 68.868 0.026 0.000 1.127 79 T HN 0.231 nan 8.240 nan 0.000 0.514 80 A N 0.541 123.189 122.820 -0.286 0.000 2.899 80 A HA -0.165 4.155 4.320 -0.000 0.000 0.257 80 A C 0.164 177.659 177.584 -0.149 0.000 1.335 80 A CA 1.421 53.176 52.037 -0.470 0.000 0.924 80 A CB -2.517 16.302 19.000 -0.302 0.000 1.105 80 A HN 0.675 nan 8.150 nan 0.000 0.765 81 K N -1.056 119.353 120.400 0.016 0.000 2.371 81 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 81 K C -0.541 176.193 176.600 0.223 0.000 0.934 81 K CA -0.622 55.747 56.287 0.137 0.000 0.798 81 K CB 2.062 34.604 32.500 0.070 0.000 1.204 81 K HN 0.281 nan 8.250 nan 0.000 0.427 82 L N 0.571 121.915 121.223 0.202 0.000 2.333 82 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 82 L C 0.003 176.919 176.870 0.077 0.000 1.010 82 L CA -0.594 54.328 54.840 0.137 0.000 0.818 82 L CB 2.119 44.229 42.059 0.084 0.000 1.306 82 L HN 0.541 nan 8.230 nan 0.000 0.430 83 S N 2.639 118.372 115.700 0.055 0.000 2.078 83 S HA 0.489 4.959 4.470 -0.000 0.000 0.168 83 S C -0.500 174.113 174.600 0.021 0.000 1.542 83 S CA -0.572 57.651 58.200 0.038 0.000 1.223 83 S CB -0.341 62.883 63.200 0.041 0.000 1.152 83 S HN 0.342 nan 8.310 nan 0.000 0.452 84 L N 3.488 124.718 121.223 0.010 0.000 2.319 84 L HA 0.486 4.826 4.340 -0.000 0.000 0.280 84 L C 0.408 177.276 176.870 -0.004 0.000 1.099 84 L CA -0.291 54.545 54.840 -0.006 0.000 0.828 84 L CB 0.979 43.025 42.059 -0.022 0.000 1.150 84 L HN 0.517 nan 8.230 nan 0.000 0.442 85 S N 1.910 117.607 115.700 -0.006 0.000 2.548 85 S HA 0.530 5.000 4.470 -0.000 0.000 0.286 85 S C -2.226 172.368 174.600 -0.011 0.000 1.098 85 S CA -1.508 56.689 58.200 -0.005 0.000 0.930 85 S CB 2.160 65.361 63.200 0.002 0.000 1.070 85 S HN 0.254 nan 8.310 nan 0.000 0.480 86 P HA -0.230 nan 4.420 nan 0.000 0.222 86 P C 0.839 178.129 177.300 -0.015 0.000 1.155 86 P CA 1.787 64.877 63.100 -0.015 0.000 0.890 86 P CB -0.036 31.658 31.700 -0.010 0.000 0.790 87 E N -0.987 119.208 120.200 -0.009 0.000 2.150 87 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 87 E C 1.485 178.080 176.600 -0.008 0.000 0.985 87 E CA 1.364 57.761 56.400 -0.006 0.000 0.814 87 E CB -0.744 28.957 29.700 0.001 0.000 0.752 87 E HN 0.480 nan 8.360 nan 0.000 0.466 88 N N -0.409 118.285 118.700 -0.010 0.000 2.220 88 N HA -0.023 4.717 4.740 -0.000 0.000 0.195 88 N C 1.167 176.659 175.510 -0.031 0.000 1.123 88 N CA 0.244 53.286 53.050 -0.013 0.000 0.874 88 N CB -0.103 38.383 38.487 -0.001 0.000 0.995 88 N HN 0.042 nan 8.380 nan 0.000 0.498 89 V N 0.971 120.860 119.914 -0.041 0.000 2.392 89 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 89 V C 1.465 177.509 176.094 -0.082 0.000 1.059 89 V CA 2.242 64.502 62.300 -0.067 0.000 1.051 89 V CB -0.739 31.038 31.823 -0.076 0.000 0.658 89 V HN 0.195 nan 8.190 nan 0.000 0.455 90 D N 0.112 120.473 120.400 -0.065 0.000 2.097 90 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 90 D C 2.008 178.276 176.300 -0.052 0.000 0.989 90 D CA 1.415 55.377 54.000 -0.063 0.000 0.827 90 D CB -0.381 40.393 40.800 -0.043 0.000 0.966 90 D HN 0.389 nan 8.370 nan 0.000 0.456 91 D N 0.056 120.433 120.400 -0.038 0.000 2.123 91 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 91 D C 2.200 178.474 176.300 -0.043 0.000 0.992 91 D CA 0.661 54.643 54.000 -0.030 0.000 0.833 91 D CB -0.177 40.614 40.800 -0.016 0.000 0.954 91 D HN 0.086 nan 8.370 nan 0.000 0.455 92 V N 1.143 121.023 119.914 -0.057 0.000 2.626 92 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 92 V C 2.423 178.462 176.094 -0.092 0.000 1.067 92 V CA 0.810 63.064 62.300 -0.077 0.000 1.081 92 V CB -0.346 31.429 31.823 -0.080 0.000 0.686 92 V HN 0.102 nan 8.190 nan 0.000 0.468 93 L N 0.822 121.990 121.223 -0.091 0.000 2.027 93 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 93 L C 2.487 179.325 176.870 -0.054 0.000 1.074 93 L CA 2.237 57.020 54.840 -0.095 0.000 0.745 93 L CB -0.844 41.140 42.059 -0.125 0.000 0.898 93 L HN 0.211 nan 8.230 nan 0.000 0.433 94 A N -1.344 121.458 122.820 -0.031 0.000 1.933 94 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 94 A C 2.226 179.855 177.584 0.076 0.000 1.175 94 A CA 1.923 53.967 52.037 0.011 0.000 0.628 94 A CB -0.963 18.037 19.000 -0.001 0.000 0.814 94 A HN 0.293 nan 8.150 nan 0.000 0.444 95 V N -0.327 119.604 119.914 0.029 0.000 2.379 95 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 95 V C 3.016 178.974 176.094 -0.226 0.000 1.044 95 V CA 1.751 64.053 62.300 0.004 0.000 1.036 95 V CB -1.123 30.669 31.823 -0.052 0.000 0.664 95 V HN 0.586 nan 8.190 nan 0.000 0.453 96 A N -0.244 122.468 122.820 -0.179 0.000 2.019 96 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 96 A C 2.343 179.798 177.584 -0.215 0.000 1.164 96 A CA 2.282 54.188 52.037 -0.219 0.000 0.644 96 A CB -0.793 18.103 19.000 -0.174 0.000 0.805 96 A HN 0.520 nan 8.150 nan 0.000 0.449 97 T N 0.369 114.846 114.554 -0.129 0.000 2.588 97 T HA -0.162 4.188 4.350 -0.000 0.000 0.261 97 T C 1.605 176.243 174.700 -0.104 0.000 1.069 97 T CA 1.841 63.899 62.100 -0.070 0.000 1.172 97 T CB -0.652 68.222 68.868 0.009 0.000 0.863 97 T HN 0.775 nan 8.240 nan 0.000 0.408 98 F N 1.519 121.362 119.950 -0.178 0.000 2.333 98 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 98 F C 1.662 177.251 175.800 -0.352 0.000 1.083 98 F CA 0.684 58.547 58.000 -0.227 0.000 1.395 98 F CB -0.965 37.879 39.000 -0.262 0.000 1.056 98 F HN 0.040 nan 8.300 nan 0.000 0.529 99 L N 0.787 121.341 121.223 -1.115 0.000 2.610 99 L HA 0.005 4.345 4.340 -0.000 0.000 0.232 99 L C 0.424 177.087 176.870 -0.344 0.000 1.149 99 L CA 0.397 54.701 54.840 -0.893 0.000 0.872 99 L CB -1.120 40.385 42.059 -0.923 0.000 0.992 99 L HN 0.296 nan 8.230 nan 0.000 0.447 100 Q N 0.320 119.982 119.800 -0.230 0.000 2.455 100 Q HA -0.174 4.166 4.340 -0.000 0.000 0.343 100 Q C -0.551 175.400 176.000 -0.082 0.000 1.458 100 Q CA 0.708 56.452 55.803 -0.100 0.000 0.923 100 Q CB -1.340 27.376 28.738 -0.037 0.000 1.149 100 Q HN 0.466 nan 8.270 nan 0.000 0.357 101 M N 0.743 120.280 119.600 -0.105 0.000 2.035 101 M HA 0.186 4.666 4.480 -0.000 0.000 0.286 101 M C 0.580 176.824 176.300 -0.094 0.000 0.907 101 M CA -0.701 54.547 55.300 -0.086 0.000 0.935 101 M CB 1.588 34.119 32.600 -0.115 0.000 1.557 101 M HN 0.108 nan 8.290 nan 0.000 0.426 102 Q N 1.266 121.032 119.800 -0.057 0.000 2.079 102 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 102 Q C 1.037 176.995 176.000 -0.070 0.000 0.974 102 Q CA 1.732 57.506 55.803 -0.049 0.000 0.840 102 Q CB 0.125 28.849 28.738 -0.022 0.000 0.898 102 Q HN 0.693 nan 8.270 nan 0.000 0.430 103 D N 0.587 120.935 120.400 -0.087 0.000 2.106 103 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 103 D C 2.070 178.241 176.300 -0.216 0.000 0.997 103 D CA 1.213 55.139 54.000 -0.122 0.000 0.834 103 D CB -0.223 40.516 40.800 -0.102 0.000 0.956 103 D HN 0.294 nan 8.370 nan 0.000 0.448 104 I N 0.824 121.182 120.570 -0.353 0.000 2.315 104 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 104 I C 2.549 178.561 176.117 -0.175 0.000 1.117 104 I CA 0.560 61.654 61.300 -0.344 0.000 1.404 104 I CB -0.243 37.505 38.000 -0.421 0.000 1.071 104 I HN -0.051 nan 8.210 nan 0.000 0.419 105 I N 0.806 121.306 120.570 -0.118 0.000 2.127 105 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 105 I C 2.573 178.737 176.117 0.078 0.000 1.075 105 I CA 1.916 63.205 61.300 -0.020 0.000 1.334 105 I CB -0.788 37.216 38.000 0.007 0.000 1.040 105 I HN 0.271 nan 8.210 nan 0.000 0.405 106 T N 0.698 115.274 114.554 0.038 0.000 2.821 106 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 106 T C 2.079 176.803 174.700 0.040 0.000 1.046 106 T CA 1.176 63.312 62.100 0.061 0.000 1.139 106 T CB -0.389 68.485 68.868 0.011 0.000 0.871 106 T HN 0.464 nan 8.240 nan 0.000 0.454 107 A N 0.826 123.631 122.820 -0.026 0.000 1.940 107 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 107 A C 2.693 180.250 177.584 -0.045 0.000 1.176 107 A CA 1.472 53.484 52.037 -0.041 0.000 0.631 107 A CB -1.407 17.539 19.000 -0.090 0.000 0.814 107 A HN 0.629 nan 8.150 nan 0.000 0.446 108 C N -1.487 117.765 119.300 -0.081 0.000 2.429 108 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 108 C C 2.561 177.457 174.990 -0.157 0.000 1.262 108 C CA 0.984 59.917 59.018 -0.141 0.000 1.733 108 C CB -1.494 26.116 27.740 -0.217 0.000 2.010 108 C HN 0.654 nan 8.230 nan 0.000 0.483 109 H N 0.274 119.322 119.070 -0.038 0.000 2.462 109 H HA 0.020 4.576 4.556 -0.000 0.000 0.292 109 H C 2.342 177.657 175.328 -0.022 0.000 1.049 109 H CA 1.433 57.464 56.048 -0.028 0.000 1.334 109 H CB -0.274 29.471 29.762 -0.028 0.000 1.404 109 H HN 0.506 nan 8.280 nan 0.000 0.544 110 A N 0.496 123.364 122.820 0.080 0.000 2.119 110 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 110 A C 2.295 179.890 177.584 0.019 0.000 1.153 110 A CA 0.689 52.751 52.037 0.042 0.000 0.692 110 A CB -0.258 18.758 19.000 0.027 0.000 0.799 110 A HN 0.278 nan 8.150 nan 0.000 0.458 111 L N -2.093 119.132 121.223 0.002 0.000 2.642 111 L HA 0.127 4.467 4.340 -0.000 0.000 0.233 111 L C 2.153 179.013 176.870 -0.016 0.000 1.077 111 L CA 0.081 54.916 54.840 -0.009 0.000 0.879 111 L CB -0.088 41.960 42.059 -0.019 0.000 1.151 111 L HN 0.091 nan 8.230 nan 0.000 0.495 112 K N 0.546 120.928 120.400 -0.030 0.000 2.097 112 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 112 K C 2.232 178.836 176.600 0.006 0.000 1.050 112 K CA 1.825 58.092 56.287 -0.034 0.000 0.938 112 K CB 0.077 32.525 32.500 -0.087 0.000 0.718 112 K HN 0.395 nan 8.250 nan 0.000 0.442 113 S N 0.201 115.919 115.700 0.030 0.000 2.444 113 S HA 0.088 4.558 4.470 -0.000 0.000 0.223 113 S C 1.305 175.916 174.600 0.019 0.000 1.054 113 S CA -0.186 58.033 58.200 0.033 0.000 0.947 113 S CB -0.304 62.925 63.200 0.048 0.000 0.850 113 S HN 0.296 nan 8.310 nan 0.000 0.527 114 L N 0.000 121.233 121.223 0.017 0.000 2.949 114 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 114 L CA 0.000 54.847 54.840 0.012 0.000 0.813 114 L CB 0.000 42.066 42.059 0.012 0.000 0.961 114 L HN 0.000 nan 8.230 nan 0.000 0.502