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 2z3r_1_C DATA FIRST_RESID -4 DATA SEQUENCE AMAISNWVNV ISDLKKIEDL IQSMHIDATL YTESDVHPSc KVTAMKcFLL DATA SEQUENCE ELQVISLESG DASIHDTVEN LIILANNSLS SXXXVTESGc KEcEELEEKN DATA SEQUENCE IKEFLQSFVH IVQMFINTS 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 -4 A HA 0.000 nan 4.320 nan 0.000 0.244 -4 A C 0.000 177.592 177.584 0.013 0.000 1.274 -4 A CA 0.000 52.048 52.037 0.019 0.000 0.836 -4 A CB 0.000 19.015 19.000 0.024 0.000 0.831 -3 M N -0.151 119.447 119.600 -0.003 0.000 2.213 -3 M HA -0.139 4.341 4.480 0.000 0.000 0.263 -3 M C 2.059 178.324 176.300 -0.058 0.000 1.062 -3 M CA 2.368 57.650 55.300 -0.031 0.000 1.105 -3 M CB -0.788 31.788 32.600 -0.040 0.000 1.385 -3 M HN 1.005 nan 8.290 nan 0.000 0.417 -2 A N 0.608 123.411 122.820 -0.028 0.000 1.873 -2 A HA -0.158 4.162 4.320 0.000 0.000 0.215 -2 A C 1.800 179.393 177.584 0.014 0.000 1.186 -2 A CA 1.212 53.218 52.037 -0.051 0.000 0.616 -2 A CB -0.621 18.427 19.000 0.081 0.000 0.823 -2 A HN 0.418 nan 8.150 nan 0.000 0.442 -1 I N 1.137 121.787 120.570 0.132 0.000 2.163 -1 I HA -0.212 3.958 4.170 0.000 0.000 0.243 -1 I C 2.893 179.079 176.117 0.114 0.000 1.085 -1 I CA 2.083 63.502 61.300 0.197 0.000 1.347 -1 I CB -1.506 36.576 38.000 0.136 0.000 1.044 -1 I HN 0.528 nan 8.210 nan 0.000 0.408 0 S N 0.894 116.612 115.700 0.029 0.000 2.402 0 S HA -0.139 4.331 4.470 0.000 0.000 0.229 0 S C 1.812 176.386 174.600 -0.044 0.000 1.021 0 S CA 1.024 59.226 58.200 0.003 0.000 0.974 0 S CB -0.518 62.675 63.200 -0.012 0.000 0.800 0 S HN 0.366 nan 8.310 nan 0.000 0.484 1 N N 1.247 119.863 118.700 -0.140 0.000 2.120 1 N HA -0.039 4.702 4.740 0.000 0.000 0.188 1 N C 1.239 176.603 175.510 -0.243 0.000 1.024 1 N CA 1.594 54.480 53.050 -0.273 0.000 0.852 1 N CB -0.685 37.500 38.487 -0.503 0.000 1.003 1 N HN 0.690 nan 8.380 nan 0.000 0.424 2 W N 0.642 121.924 121.300 -0.030 0.000 2.388 2 W HA -0.033 4.627 4.660 0.000 0.000 0.294 2 W C 2.132 178.625 176.519 -0.044 0.000 1.212 2 W CA 0.037 57.359 57.345 -0.039 0.000 1.271 2 W CB -0.355 29.107 29.460 0.003 0.000 1.126 2 W HN -0.168 nan 8.180 nan 0.000 0.535 3 V N 1.013 121.033 119.914 0.176 0.000 2.343 3 V HA -0.331 3.789 4.120 0.000 0.000 0.247 3 V C 1.968 178.082 176.094 0.034 0.000 1.051 3 V CA 1.864 64.217 62.300 0.088 0.000 1.036 3 V CB -0.792 31.064 31.823 0.056 0.000 0.654 3 V HN 0.242 nan 8.190 nan 0.000 0.451 4 N N -0.047 118.655 118.700 0.003 0.000 2.270 4 N HA -0.082 4.658 4.740 0.000 0.000 0.181 4 N C 1.808 177.291 175.510 -0.045 0.000 1.016 4 N CA 1.060 54.089 53.050 -0.034 0.000 0.870 4 N CB -0.209 38.241 38.487 -0.060 0.000 0.979 4 N HN 0.342 nan 8.380 nan 0.000 0.431 5 V N 1.843 121.743 119.914 -0.025 0.000 2.332 5 V HA -0.198 3.922 4.120 0.000 0.000 0.248 5 V C 2.279 178.323 176.094 -0.084 0.000 1.055 5 V CA 1.247 63.528 62.300 -0.032 0.000 1.038 5 V CB -0.345 31.551 31.823 0.121 0.000 0.651 5 V HN 0.219 nan 8.190 nan 0.000 0.450 6 I N -0.029 120.519 120.570 -0.036 0.000 2.286 6 I HA -0.246 3.924 4.170 0.000 0.000 0.248 6 I C 2.693 178.757 176.117 -0.088 0.000 1.115 6 I CA 1.780 63.029 61.300 -0.084 0.000 1.392 6 I CB -0.347 37.630 38.000 -0.039 0.000 1.065 6 I HN 0.374 nan 8.210 nan 0.000 0.418 7 S N 0.477 116.141 115.700 -0.059 0.000 2.382 7 S HA -0.227 4.243 4.470 0.000 0.000 0.228 7 S C 1.716 176.274 174.600 -0.070 0.000 1.027 7 S CA 1.830 59.998 58.200 -0.055 0.000 0.991 7 S CB -0.268 62.908 63.200 -0.039 0.000 0.823 7 S HN 0.374 nan 8.310 nan 0.000 0.469 8 D N 1.284 121.630 120.400 -0.089 0.000 2.117 8 D HA 0.002 4.643 4.640 0.000 0.000 0.198 8 D C 2.006 178.233 176.300 -0.121 0.000 0.982 8 D CA 1.002 54.943 54.000 -0.098 0.000 0.828 8 D CB -0.479 40.254 40.800 -0.111 0.000 0.967 8 D HN 0.399 nan 8.370 nan 0.000 0.464 9 L N 0.649 121.762 121.223 -0.184 0.000 2.012 9 L HA -0.185 4.155 4.340 0.000 0.000 0.210 9 L C 2.492 179.294 176.870 -0.113 0.000 1.073 9 L CA 1.215 55.933 54.840 -0.204 0.000 0.748 9 L CB -0.379 41.490 42.059 -0.317 0.000 0.891 9 L HN -0.016 nan 8.230 nan 0.000 0.431 10 K N 0.434 120.776 120.400 -0.096 0.000 2.063 10 K HA -0.269 4.051 4.320 0.000 0.000 0.208 10 K C 2.254 178.828 176.600 -0.044 0.000 1.048 10 K CA 1.756 58.007 56.287 -0.060 0.000 0.928 10 K CB -0.030 32.439 32.500 -0.051 0.000 0.713 10 K HN 0.152 nan 8.250 nan 0.000 0.442 11 K N 0.878 121.250 120.400 -0.047 0.000 2.026 11 K HA -0.124 4.197 4.320 0.000 0.000 0.208 11 K C 2.048 178.632 176.600 -0.026 0.000 1.048 11 K CA 1.343 57.610 56.287 -0.034 0.000 0.929 11 K CB -0.101 32.377 32.500 -0.036 0.000 0.713 11 K HN 0.089 nan 8.250 nan 0.000 0.439 12 I N 1.323 121.874 120.570 -0.031 0.000 2.163 12 I HA -0.293 3.877 4.170 0.000 0.000 0.243 12 I C 2.669 178.787 176.117 0.003 0.000 1.085 12 I CA 1.592 62.886 61.300 -0.011 0.000 1.347 12 I CB -0.370 37.626 38.000 -0.006 0.000 1.044 12 I HN 0.427 nan 8.210 nan 0.000 0.408 13 E N 0.788 120.987 120.200 -0.002 0.000 2.110 13 E HA -0.281 4.070 4.350 0.000 0.000 0.193 13 E C 1.792 178.393 176.600 0.003 0.000 0.988 13 E CA 1.291 57.697 56.400 0.009 0.000 0.804 13 E CB -0.035 29.666 29.700 0.001 0.000 0.745 13 E HN 0.416 nan 8.360 nan 0.000 0.458 14 D N 0.435 120.831 120.400 -0.006 0.000 2.092 14 D HA -0.157 4.483 4.640 0.000 0.000 0.193 14 D C 2.219 178.514 176.300 -0.008 0.000 0.994 14 D CA 1.018 55.013 54.000 -0.008 0.000 0.828 14 D CB -0.044 40.749 40.800 -0.012 0.000 0.963 14 D HN 0.245 nan 8.370 nan 0.000 0.450 15 L N 1.019 122.237 121.223 -0.008 0.000 2.156 15 L HA -0.073 4.268 4.340 0.000 0.000 0.208 15 L C 2.543 179.405 176.870 -0.014 0.000 1.095 15 L CA 0.531 55.365 54.840 -0.010 0.000 0.770 15 L CB -0.361 41.694 42.059 -0.007 0.000 0.914 15 L HN 0.152 nan 8.230 nan 0.000 0.439 16 I N -3.624 116.942 120.570 -0.007 0.000 3.444 16 I HA -0.103 4.068 4.170 0.000 0.000 0.287 16 I C 2.296 178.401 176.117 -0.019 0.000 1.302 16 I CA 0.343 61.635 61.300 -0.012 0.000 1.368 16 I CB -0.196 37.808 38.000 0.007 0.000 1.048 16 I HN 0.170 nan 8.210 nan 0.000 0.487 17 Q N 2.690 122.482 119.800 -0.013 0.000 2.012 17 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 17 Q C 2.479 178.464 176.000 -0.026 0.000 1.009 17 Q CA 3.437 59.234 55.803 -0.010 0.000 0.866 17 Q CB -0.710 28.023 28.738 -0.008 0.000 0.945 17 Q HN 0.785 nan 8.270 nan 0.000 0.414 18 S N -0.788 114.884 115.700 -0.046 0.000 2.428 18 S HA 0.006 4.476 4.470 0.000 0.000 0.230 18 S C 1.163 175.659 174.600 -0.174 0.000 1.014 18 S CA 0.491 58.649 58.200 -0.070 0.000 0.957 18 S CB -0.350 62.815 63.200 -0.058 0.000 0.784 18 S HN 0.297 nan 8.310 nan 0.000 0.499 19 M N 2.383 121.863 119.600 -0.201 0.000 2.036 19 M HA 0.200 4.680 4.480 0.000 0.000 0.276 19 M C 0.072 176.123 176.300 -0.416 0.000 1.262 19 M CA 0.149 55.228 55.300 -0.369 0.000 1.097 19 M CB -0.140 32.349 32.600 -0.185 0.000 1.386 19 M HN 0.286 nan 8.290 nan 0.000 0.482 20 H N 1.327 120.398 119.070 0.002 0.000 2.675 20 H HA 0.401 4.957 4.556 0.000 0.000 0.258 20 H C -1.051 174.275 175.328 -0.004 0.000 1.271 20 H CA -0.505 55.543 56.048 0.000 0.000 1.462 20 H CB 0.058 29.819 29.762 -0.001 0.000 1.467 20 H HN 0.404 nan 8.280 nan 0.000 0.501 21 I N 3.664 124.269 120.570 0.058 0.000 2.281 21 I HA -0.021 4.149 4.170 0.000 0.000 0.293 21 I C 0.898 177.032 176.117 0.030 0.000 1.085 21 I CA -0.170 61.148 61.300 0.030 0.000 1.257 21 I CB 0.718 38.720 38.000 0.003 0.000 1.430 21 I HN 0.562 nan 8.210 nan 0.000 0.489 22 D N 4.085 124.500 120.400 0.027 0.000 2.368 22 D HA 0.092 4.732 4.640 0.000 0.000 0.218 22 D C 0.645 176.931 176.300 -0.023 0.000 1.112 22 D CA -0.317 53.689 54.000 0.010 0.000 0.834 22 D CB 0.426 41.234 40.800 0.014 0.000 0.953 22 D HN 0.401 nan 8.370 nan 0.000 0.505 23 A N 0.991 123.785 122.820 -0.044 0.000 2.531 23 A HA 0.413 4.733 4.320 0.000 0.000 0.236 23 A C 0.758 178.275 177.584 -0.112 0.000 1.062 23 A CA 0.281 52.264 52.037 -0.089 0.000 0.760 23 A CB -0.088 18.842 19.000 -0.116 0.000 0.995 23 A HN 0.379 nan 8.150 nan 0.000 0.501 24 T N 0.756 115.225 114.554 -0.142 0.000 2.824 24 T HA 0.682 5.032 4.350 0.000 0.000 0.280 24 T C -0.434 174.096 174.700 -0.284 0.000 0.995 24 T CA -0.623 61.381 62.100 -0.160 0.000 1.009 24 T CB 0.635 69.433 68.868 -0.118 0.000 0.955 24 T HN 0.468 nan 8.240 nan 0.000 0.452 25 L N 2.338 123.383 121.223 -0.297 0.000 2.381 25 L HA 0.443 4.783 4.340 0.000 0.000 0.268 25 L C -0.770 175.937 176.870 -0.272 0.000 0.997 25 L CA -1.572 53.009 54.840 -0.431 0.000 0.818 25 L CB 1.767 43.398 42.059 -0.715 0.000 1.310 25 L HN 0.669 nan 8.230 nan 0.000 0.416 26 Y N 1.035 121.282 120.300 -0.089 0.000 2.770 26 Y HA 0.068 4.619 4.550 0.001 0.000 0.342 26 Y C 0.529 176.373 175.900 -0.094 0.000 1.221 26 Y CA 0.075 58.130 58.100 -0.074 0.000 1.560 26 Y CB -0.474 37.928 38.460 -0.097 0.000 1.213 26 Y HN 0.348 nan 8.280 nan 0.000 0.525 27 T N 3.535 118.129 114.554 0.068 0.000 2.815 27 T HA 0.229 4.579 4.350 0.000 0.000 0.289 27 T C -0.537 174.130 174.700 -0.054 0.000 1.000 27 T CA -0.913 61.161 62.100 -0.044 0.000 0.958 27 T CB 1.009 69.982 68.868 0.175 0.000 0.944 27 T HN 0.353 nan 8.240 nan 0.000 0.442 28 E N 1.839 121.935 120.200 -0.174 0.000 2.052 28 E HA 0.349 4.700 4.350 0.000 0.000 0.283 28 E C 0.571 177.293 176.600 0.203 0.000 1.071 28 E CA -0.127 56.294 56.400 0.036 0.000 0.851 28 E CB 0.438 30.168 29.700 0.050 0.000 1.066 28 E HN 0.437 nan 8.360 nan 0.000 0.396 29 S N 3.327 119.123 115.700 0.159 0.000 2.501 29 S HA 0.014 4.484 4.470 0.000 0.000 0.220 29 S C -0.133 174.556 174.600 0.148 0.000 0.997 29 S CA 0.245 58.557 58.200 0.186 0.000 0.919 29 S CB 0.175 63.466 63.200 0.152 0.000 0.778 29 S HN 0.514 nan 8.310 nan 0.000 0.523 30 D N 1.388 121.854 120.400 0.110 0.000 2.363 30 D HA 0.292 4.933 4.640 0.000 0.000 0.258 30 D C -1.022 175.327 176.300 0.082 0.000 1.259 30 D CA -0.178 53.865 54.000 0.072 0.000 0.921 30 D CB 1.033 41.861 40.800 0.046 0.000 1.201 30 D HN -0.132 nan 8.370 nan 0.000 0.524 31 V N 3.132 123.099 119.914 0.089 0.000 2.583 31 V HA 0.196 4.316 4.120 0.000 0.000 0.287 31 V C 0.365 176.501 176.094 0.070 0.000 1.051 31 V CA -0.467 61.890 62.300 0.095 0.000 1.010 31 V CB 1.143 33.032 31.823 0.110 0.000 0.988 31 V HN 0.487 nan 8.190 nan 0.000 0.478 32 H N 6.781 125.844 119.070 -0.011 0.000 2.467 32 H HA 0.354 4.910 4.556 0.000 0.000 0.331 32 H C -1.944 173.349 175.328 -0.060 0.000 1.120 32 H CA -1.760 54.268 56.048 -0.035 0.000 1.270 32 H CB 2.018 31.765 29.762 -0.025 0.000 1.466 32 H HN 0.350 nan 8.280 nan 0.000 0.504 33 P HA -0.162 nan 4.420 nan 0.000 0.221 33 P C 0.933 178.132 177.300 -0.169 0.000 1.145 33 P CA 1.588 64.471 63.100 -0.361 0.000 0.795 33 P CB 0.170 31.624 31.700 -0.410 0.000 0.775 34 S N -2.934 112.798 115.700 0.052 0.000 2.603 34 S HA -0.007 4.463 4.470 0.000 0.000 0.220 34 S C 1.137 175.811 174.600 0.123 0.000 0.967 34 S CA 0.232 58.524 58.200 0.154 0.000 0.920 34 S CB -1.153 62.213 63.200 0.276 0.000 0.773 34 S HN 0.117 nan 8.310 nan 0.000 0.529 35 c N 1.890 120.560 118.600 0.117 0.000 3.240 35 c HA 0.391 4.961 4.570 0.000 0.000 0.271 35 c C 2.104 176.242 174.090 0.080 0.000 1.534 35 c CA -0.697 55.681 56.329 0.083 0.000 1.796 35 c CB -0.499 42.059 42.510 0.080 0.000 2.892 35 c HN 0.797 nan 8.230 nan 0.000 0.566 36 K N 0.994 121.409 120.400 0.026 0.000 2.103 36 K HA -0.090 4.230 4.320 0.000 0.000 0.207 36 K C 1.451 178.229 176.600 0.296 0.000 1.048 36 K CA 1.696 58.007 56.287 0.040 0.000 0.930 36 K CB -0.386 31.895 32.500 -0.365 0.000 0.716 36 K HN 0.329 nan 8.250 nan 0.000 0.444 37 V N 1.951 122.025 119.914 0.266 0.000 2.453 37 V HA -0.169 3.951 4.120 0.000 0.000 0.247 37 V C 2.220 178.435 176.094 0.200 0.000 1.048 37 V CA 2.158 64.653 62.300 0.326 0.000 1.049 37 V CB -0.588 31.382 31.823 0.244 0.000 0.672 37 V HN 0.475 nan 8.190 nan 0.000 0.457 38 T N 0.627 115.263 114.554 0.138 0.000 2.746 38 T HA -0.143 4.207 4.350 0.000 0.000 0.267 38 T C 2.036 176.791 174.700 0.092 0.000 1.039 38 T CA 1.678 63.833 62.100 0.091 0.000 1.142 38 T CB -0.340 68.563 68.868 0.058 0.000 0.866 38 T HN 0.562 nan 8.240 nan 0.000 0.444 39 A N 1.102 123.999 122.820 0.128 0.000 1.929 39 A HA 0.055 4.375 4.320 0.000 0.000 0.216 39 A C 2.203 179.919 177.584 0.221 0.000 1.176 39 A CA 1.445 53.564 52.037 0.138 0.000 0.628 39 A CB -0.590 18.520 19.000 0.183 0.000 0.816 39 A HN 0.395 nan 8.150 nan 0.000 0.444 40 M N 0.422 120.164 119.600 0.238 0.000 2.108 40 M HA -0.132 4.348 4.480 0.000 0.000 0.261 40 M C 1.740 178.114 176.300 0.123 0.000 1.066 40 M CA 1.823 57.213 55.300 0.150 0.000 1.107 40 M CB -0.509 32.112 32.600 0.035 0.000 1.356 40 M HN 0.356 nan 8.290 nan 0.000 0.406 41 K N -0.966 119.504 120.400 0.116 0.000 2.097 41 K HA -0.132 4.188 4.320 0.000 0.000 0.206 41 K C 2.025 178.669 176.600 0.072 0.000 1.049 41 K CA 1.552 57.895 56.287 0.094 0.000 0.933 41 K CB -0.501 32.047 32.500 0.080 0.000 0.717 41 K HN 0.455 nan 8.250 nan 0.000 0.442 42 c N 0.261 118.879 118.600 0.030 0.000 2.429 42 c HA -0.072 4.499 4.570 0.000 0.000 0.277 42 c C 2.340 176.420 174.090 -0.016 0.000 1.262 42 c CA 0.281 56.599 56.329 -0.019 0.000 1.733 42 c CB -1.046 41.397 42.510 -0.112 0.000 2.010 42 c HN 0.318 nan 8.230 nan 0.000 0.483 43 F N 1.372 121.251 119.950 -0.118 0.000 2.126 43 F HA -0.111 4.416 4.527 0.000 0.000 0.299 43 F C 2.315 178.083 175.800 -0.054 0.000 1.096 43 F CA 1.482 59.273 58.000 -0.350 0.000 1.255 43 F CB -0.769 37.483 39.000 -1.247 0.000 0.997 43 F HN 0.142 nan 8.300 nan 0.000 0.479 44 L N -0.672 120.667 121.223 0.192 0.000 2.017 44 L HA -0.243 4.097 4.340 0.000 0.000 0.208 44 L C 2.372 179.376 176.870 0.223 0.000 1.073 44 L CA 1.221 56.223 54.840 0.270 0.000 0.745 44 L CB -0.858 41.321 42.059 0.200 0.000 0.894 44 L HN 0.163 nan 8.230 nan 0.000 0.432 45 L N -0.730 120.588 121.223 0.159 0.000 2.046 45 L HA -0.180 4.160 4.340 0.000 0.000 0.208 45 L C 2.612 179.559 176.870 0.129 0.000 1.077 45 L CA 1.091 56.006 54.840 0.125 0.000 0.747 45 L CB -0.518 41.597 42.059 0.093 0.000 0.896 45 L HN 0.240 nan 8.230 nan 0.000 0.432 46 E N -0.132 120.165 120.200 0.162 0.000 2.347 46 E HA -0.146 4.204 4.350 0.000 0.000 0.196 46 E C 2.116 178.737 176.600 0.034 0.000 1.008 46 E CA 0.618 57.042 56.400 0.040 0.000 0.852 46 E CB -0.029 29.648 29.700 -0.039 0.000 0.783 46 E HN 0.290 nan 8.360 nan 0.000 0.505 47 L N 1.389 122.794 121.223 0.303 0.000 2.083 47 L HA -0.191 4.149 4.340 0.000 0.000 0.209 47 L C 2.025 178.990 176.870 0.158 0.000 1.083 47 L CA 1.709 56.753 54.840 0.339 0.000 0.752 47 L CB -0.289 42.071 42.059 0.501 0.000 0.899 47 L HN 0.037 nan 8.230 nan 0.000 0.433 48 Q N -1.582 118.294 119.800 0.126 0.000 2.291 48 Q HA -0.134 4.207 4.340 0.000 0.000 0.205 48 Q C 2.099 178.130 176.000 0.052 0.000 0.970 48 Q CA 1.264 57.120 55.803 0.088 0.000 0.876 48 Q CB -0.177 28.611 28.738 0.084 0.000 0.935 48 Q HN 0.432 nan 8.270 nan 0.000 0.455 49 V N 0.880 120.802 119.914 0.013 0.000 2.358 49 V HA -0.242 3.878 4.120 0.000 0.000 0.246 49 V C 2.079 178.158 176.094 -0.026 0.000 1.047 49 V CA 1.457 63.740 62.300 -0.028 0.000 1.035 49 V CB -0.410 31.357 31.823 -0.093 0.000 0.658 49 V HN 0.368 nan 8.190 nan 0.000 0.452 50 I N 0.171 120.724 120.570 -0.027 0.000 2.208 50 I HA -0.274 3.896 4.170 0.000 0.000 0.245 50 I C 2.748 178.882 176.117 0.029 0.000 1.097 50 I CA 1.923 63.220 61.300 -0.005 0.000 1.363 50 I CB -0.489 37.529 38.000 0.029 0.000 1.051 50 I HN 0.366 nan 8.210 nan 0.000 0.413 51 S N 1.153 116.887 115.700 0.056 0.000 2.348 51 S HA -0.162 4.308 4.470 0.000 0.000 0.221 51 S C 2.088 176.732 174.600 0.073 0.000 1.033 51 S CA 1.405 59.657 58.200 0.086 0.000 1.010 51 S CB -0.381 62.894 63.200 0.125 0.000 0.891 51 S HN 0.308 nan 8.310 nan 0.000 0.442 52 L N 1.165 122.423 121.223 0.058 0.000 2.012 52 L HA -0.090 4.250 4.340 0.000 0.000 0.210 52 L C 2.778 179.657 176.870 0.015 0.000 1.073 52 L CA 1.763 56.624 54.840 0.034 0.000 0.748 52 L CB -0.537 41.537 42.059 0.025 0.000 0.891 52 L HN 0.398 nan 8.230 nan 0.000 0.431 53 E N -0.540 119.664 120.200 0.007 0.000 2.208 53 E HA -0.160 4.191 4.350 0.000 0.000 0.193 53 E C 2.321 178.923 176.600 0.004 0.000 0.988 53 E CA 1.287 57.687 56.400 -0.000 0.000 0.828 53 E CB -0.007 29.685 29.700 -0.012 0.000 0.763 53 E HN 0.559 nan 8.360 nan 0.000 0.478 54 S N -0.095 115.611 115.700 0.009 0.000 2.395 54 S HA -0.007 4.463 4.470 0.000 0.000 0.225 54 S C 1.810 176.412 174.600 0.004 0.000 1.027 54 S CA 0.782 58.985 58.200 0.005 0.000 0.965 54 S CB -0.212 62.996 63.200 0.014 0.000 0.812 54 S HN 0.313 nan 8.310 nan 0.000 0.482 55 G N 1.231 110.036 108.800 0.009 0.000 2.249 55 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 55 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 55 G C -0.365 174.532 174.900 -0.005 0.000 1.036 55 G CA 0.495 45.593 45.100 -0.004 0.000 0.824 55 G HN 0.834 nan 8.290 nan 0.000 0.504 56 D N -1.261 119.148 120.400 0.015 0.000 2.629 56 D HA 0.745 5.385 4.640 0.000 0.000 0.250 56 D C 1.219 177.547 176.300 0.047 0.000 1.126 56 D CA 0.420 54.431 54.000 0.017 0.000 0.852 56 D CB 1.070 41.878 40.800 0.013 0.000 1.335 56 D HN 0.352 nan 8.370 nan 0.000 0.518 57 A N 2.498 125.338 122.820 0.032 0.000 1.865 57 A HA -0.163 4.157 4.320 0.000 0.000 0.217 57 A C 2.076 179.711 177.584 0.085 0.000 1.191 57 A CA 1.826 53.897 52.037 0.057 0.000 0.623 57 A CB -0.717 18.299 19.000 0.027 0.000 0.826 57 A HN 0.557 nan 8.150 nan 0.000 0.444 58 S N -0.431 115.297 115.700 0.047 0.000 2.382 58 S HA -0.109 4.361 4.470 0.000 0.000 0.228 58 S C 1.806 176.427 174.600 0.036 0.000 1.027 58 S CA 1.487 59.707 58.200 0.034 0.000 0.991 58 S CB -0.483 62.725 63.200 0.014 0.000 0.823 58 S HN 0.513 nan 8.310 nan 0.000 0.469 59 I N 0.539 121.137 120.570 0.047 0.000 2.163 59 I HA -0.200 3.970 4.170 0.000 0.000 0.240 59 I C 2.403 178.555 176.117 0.058 0.000 1.081 59 I CA 1.613 62.939 61.300 0.043 0.000 1.353 59 I CB -0.438 37.587 38.000 0.042 0.000 1.054 59 I HN 0.320 nan 8.210 nan 0.000 0.407 60 H N 1.249 120.323 119.070 0.006 0.000 2.321 60 H HA -0.253 4.303 4.556 0.000 0.000 0.295 60 H C 1.753 177.086 175.328 0.007 0.000 1.102 60 H CA 2.405 58.459 56.048 0.010 0.000 1.266 60 H CB -0.137 29.629 29.762 0.006 0.000 1.363 60 H HN 0.266 nan 8.280 nan 0.000 0.492 61 D N -0.937 119.459 120.400 -0.007 0.000 2.144 61 D HA -0.104 4.536 4.640 0.000 0.000 0.200 61 D C 2.120 178.362 176.300 -0.096 0.000 0.978 61 D CA 1.733 55.693 54.000 -0.067 0.000 0.833 61 D CB -0.519 40.293 40.800 0.020 0.000 0.961 61 D HN 0.470 nan 8.370 nan 0.000 0.470 62 T N 0.222 114.740 114.554 -0.060 0.000 2.812 62 T HA -0.052 4.299 4.350 0.000 0.000 0.264 62 T C 2.249 176.905 174.700 -0.073 0.000 1.042 62 T CA 0.455 62.520 62.100 -0.057 0.000 1.140 62 T CB -0.232 68.613 68.868 -0.037 0.000 0.870 62 T HN -0.034 nan 8.240 nan 0.000 0.445 63 V N 1.490 121.359 119.914 -0.076 0.000 2.343 63 V HA -0.173 3.947 4.120 0.000 0.000 0.247 63 V C 2.567 178.606 176.094 -0.092 0.000 1.051 63 V CA 1.854 64.120 62.300 -0.056 0.000 1.036 63 V CB -0.518 31.289 31.823 -0.025 0.000 0.654 63 V HN 0.547 nan 8.190 nan 0.000 0.451 64 E N 0.381 120.468 120.200 -0.188 0.000 2.051 64 E HA -0.306 4.044 4.350 0.000 0.000 0.192 64 E C 2.072 178.610 176.600 -0.104 0.000 0.991 64 E CA 1.822 58.114 56.400 -0.181 0.000 0.799 64 E CB -0.189 29.339 29.700 -0.287 0.000 0.748 64 E HN 0.645 nan 8.360 nan 0.000 0.449 65 N N 0.408 119.050 118.700 -0.097 0.000 2.061 65 N HA -0.208 4.532 4.740 0.000 0.000 0.193 65 N C 2.016 177.478 175.510 -0.080 0.000 1.030 65 N CA 1.404 54.407 53.050 -0.079 0.000 0.856 65 N CB -0.300 38.144 38.487 -0.072 0.000 1.023 65 N HN 0.228 nan 8.380 nan 0.000 0.424 66 L N 0.141 121.319 121.223 -0.074 0.000 1.990 66 L HA -0.151 4.189 4.340 0.000 0.000 0.213 66 L C 2.028 178.873 176.870 -0.042 0.000 1.072 66 L CA 1.399 56.197 54.840 -0.069 0.000 0.755 66 L CB -0.297 41.720 42.059 -0.071 0.000 0.889 66 L HN 0.308 nan 8.230 nan 0.000 0.432 67 I N -0.541 120.021 120.570 -0.012 0.000 2.315 67 I HA -0.325 3.846 4.170 0.000 0.000 0.248 67 I C 2.342 178.440 176.117 -0.030 0.000 1.117 67 I CA 1.335 62.646 61.300 0.018 0.000 1.404 67 I CB -0.194 37.825 38.000 0.033 0.000 1.071 67 I HN 0.272 nan 8.210 nan 0.000 0.419 68 I N -0.118 120.419 120.570 -0.056 0.000 2.179 68 I HA -0.289 3.882 4.170 0.000 0.000 0.242 68 I C 2.380 178.425 176.117 -0.119 0.000 1.088 68 I CA 1.028 62.285 61.300 -0.072 0.000 1.357 68 I CB -0.223 37.737 38.000 -0.067 0.000 1.051 68 I HN 0.185 nan 8.210 nan 0.000 0.409 69 L N 0.800 121.932 121.223 -0.152 0.000 1.989 69 L HA -0.209 4.131 4.340 0.000 0.000 0.211 69 L C 2.765 179.395 176.870 -0.401 0.000 1.071 69 L CA 2.358 57.050 54.840 -0.247 0.000 0.749 69 L CB -1.679 40.242 42.059 -0.230 0.000 0.890 69 L HN 0.238 nan 8.230 nan 0.000 0.431 70 A N -0.493 122.116 122.820 -0.352 0.000 1.877 70 A HA -0.225 4.095 4.320 0.000 0.000 0.216 70 A C 2.109 179.538 177.584 -0.258 0.000 1.186 70 A CA 1.873 53.647 52.037 -0.438 0.000 0.620 70 A CB -0.625 18.400 19.000 0.041 0.000 0.822 70 A HN 0.498 nan 8.150 nan 0.000 0.443 71 N N 0.262 118.888 118.700 -0.123 0.000 2.166 71 N HA -0.157 4.583 4.740 0.000 0.000 0.186 71 N C 1.649 177.106 175.510 -0.088 0.000 1.019 71 N CA 1.277 54.291 53.050 -0.061 0.000 0.856 71 N CB -0.709 37.762 38.487 -0.027 0.000 0.993 71 N HN 0.734 nan 8.380 nan 0.000 0.426 72 N N 0.370 118.984 118.700 -0.143 0.000 2.166 72 N HA -0.070 4.670 4.740 0.000 0.000 0.186 72 N C 1.244 176.664 175.510 -0.150 0.000 1.019 72 N CA 0.938 53.910 53.050 -0.131 0.000 0.856 72 N CB 0.119 38.519 38.487 -0.146 0.000 0.993 72 N HN 0.020 nan 8.380 nan 0.000 0.426 73 S N 0.915 116.446 115.700 -0.282 0.000 2.371 73 S HA 0.084 4.554 4.470 0.000 0.000 0.224 73 S C 2.017 176.635 174.600 0.030 0.000 1.029 73 S CA 0.287 58.328 58.200 -0.265 0.000 0.978 73 S CB -0.087 62.580 63.200 -0.889 0.000 0.833 73 S HN 0.291 nan 8.310 nan 0.000 0.466 74 L N 1.628 122.885 121.223 0.056 0.000 2.129 74 L HA -0.065 4.275 4.340 0.000 0.000 0.212 74 L C 1.472 178.432 176.870 0.150 0.000 1.087 74 L CA 0.519 55.468 54.840 0.182 0.000 0.757 74 L CB -0.606 41.537 42.059 0.140 0.000 0.896 74 L HN 0.239 nan 8.230 nan 0.000 0.434 75 S N 0.784 116.533 115.700 0.081 0.000 2.611 75 S HA 0.030 4.500 4.470 0.000 0.000 0.317 75 S C 0.761 175.413 174.600 0.087 0.000 1.208 75 S CA -0.456 57.786 58.200 0.071 0.000 1.217 75 S CB -0.359 62.863 63.200 0.036 0.000 1.085 75 S HN 0.363 nan 8.310 nan 0.000 0.529 81 T N 3.723 118.296 114.554 0.031 0.000 2.743 81 T HA 0.499 4.850 4.350 0.000 0.000 0.292 81 T C -0.751 173.966 174.700 0.029 0.000 0.972 81 T CA -0.261 61.856 62.100 0.029 0.000 0.967 81 T CB 0.459 69.340 68.868 0.021 0.000 0.926 81 T HN 0.639 nan 8.240 nan 0.000 0.459 82 E N 2.328 122.548 120.200 0.032 0.000 2.151 82 E HA 0.533 4.883 4.350 0.000 0.000 0.275 82 E C -0.522 176.091 176.600 0.022 0.000 0.936 82 E CA -0.800 55.619 56.400 0.031 0.000 0.777 82 E CB 1.435 31.160 29.700 0.042 0.000 1.108 82 E HN 0.602 nan 8.360 nan 0.000 0.401 83 S N 0.548 116.257 115.700 0.015 0.000 2.536 83 S HA 0.625 5.095 4.470 0.000 0.000 0.298 83 S C 0.652 175.250 174.600 -0.002 0.000 1.083 83 S CA -0.490 57.713 58.200 0.006 0.000 0.995 83 S CB 1.628 64.830 63.200 0.004 0.000 1.058 83 S HN 0.804 nan 8.310 nan 0.000 0.488 84 G N 0.935 109.731 108.800 -0.006 0.000 2.393 84 G HA2 -0.216 3.744 3.960 0.000 0.000 0.299 84 G HA3 -0.216 3.744 3.960 0.000 0.000 0.299 84 G C 0.244 175.133 174.900 -0.017 0.000 0.990 84 G CA 0.116 45.208 45.100 -0.014 0.000 1.118 84 G HN 0.961 nan 8.290 nan 0.000 0.513 85 c N 0.426 119.019 118.600 -0.010 0.000 2.335 85 c HA 0.595 5.165 4.570 0.000 0.000 0.363 85 c C 1.029 175.107 174.090 -0.020 0.000 1.198 85 c CA -1.184 55.140 56.329 -0.009 0.000 2.279 85 c CB 1.369 43.884 42.510 0.009 0.000 2.334 85 c HN 0.603 nan 8.230 nan 0.000 0.559 86 K N 1.974 122.358 120.400 -0.026 0.000 2.448 86 K HA 0.094 4.414 4.320 0.000 0.000 0.278 86 K C 0.288 176.853 176.600 -0.058 0.000 1.009 86 K CA 0.214 56.474 56.287 -0.045 0.000 0.995 86 K CB 0.397 32.867 32.500 -0.050 0.000 0.917 86 K HN 0.631 nan 8.250 nan 0.000 0.481 87 E N 1.097 121.251 120.200 -0.076 0.000 2.436 87 E HA -0.086 4.264 4.350 0.000 0.000 0.262 87 E C 1.070 177.570 176.600 -0.167 0.000 1.063 87 E CA -0.019 56.319 56.400 -0.104 0.000 0.944 87 E CB 0.538 30.172 29.700 -0.110 0.000 0.950 87 E HN 0.631 nan 8.360 nan 0.000 0.444 88 c N 1.938 120.420 118.600 -0.196 0.000 2.413 88 c HA -0.147 4.423 4.570 0.000 0.000 0.276 88 c C 1.928 175.631 174.090 -0.644 0.000 1.248 88 c CA 0.598 56.751 56.329 -0.293 0.000 1.742 88 c CB -0.752 41.632 42.510 -0.210 0.000 2.017 88 c HN 0.743 nan 8.230 nan 0.000 0.481 89 E N 0.631 120.400 120.200 -0.718 0.000 2.516 89 E HA -0.073 4.277 4.350 0.000 0.000 0.199 89 E C 1.702 177.993 176.600 -0.514 0.000 1.069 89 E CA 0.428 56.216 56.400 -1.020 0.000 0.876 89 E CB -0.360 29.047 29.700 -0.489 0.000 0.843 89 E HN 0.655 nan 8.360 nan 0.000 0.530 90 E N -0.343 119.659 120.200 -0.330 0.000 2.472 90 E HA 0.100 4.450 4.350 0.000 0.000 0.196 90 E C 0.162 176.709 176.600 -0.089 0.000 1.033 90 E CA -0.113 56.196 56.400 -0.152 0.000 0.886 90 E CB 0.391 30.025 29.700 -0.110 0.000 0.944 90 E HN 0.230 nan 8.360 nan 0.000 0.492 91 L N 1.151 122.311 121.223 -0.105 0.000 2.468 91 L HA 0.212 4.552 4.340 0.000 0.000 0.254 91 L C 0.655 177.592 176.870 0.112 0.000 1.171 91 L CA -0.380 54.463 54.840 0.005 0.000 0.809 91 L CB 0.509 42.568 42.059 0.000 0.000 1.155 91 L HN -0.030 nan 8.230 nan 0.000 0.473 92 E N 0.431 120.688 120.200 0.095 0.000 2.383 92 E HA 0.058 4.409 4.350 0.000 0.000 0.264 92 E C -0.823 175.852 176.600 0.125 0.000 1.050 92 E CA -0.241 56.220 56.400 0.100 0.000 0.896 92 E CB 0.700 30.441 29.700 0.069 0.000 0.982 92 E HN 0.392 nan 8.360 nan 0.000 0.424 93 E N 3.140 123.388 120.200 0.080 0.000 2.167 93 E HA 0.204 4.554 4.350 0.000 0.000 0.284 93 E C -0.745 175.856 176.600 0.002 0.000 1.016 93 E CA -0.140 56.252 56.400 -0.013 0.000 0.817 93 E CB 1.257 30.902 29.700 -0.093 0.000 1.080 93 E HN 0.263 nan 8.360 nan 0.000 0.397 94 K N 1.838 122.247 120.400 0.015 0.000 2.400 94 K HA 0.235 4.556 4.320 0.000 0.000 0.246 94 K C -0.234 176.390 176.600 0.041 0.000 0.995 94 K CA -1.093 55.227 56.287 0.054 0.000 0.840 94 K CB 1.185 33.754 32.500 0.115 0.000 1.293 94 K HN 0.465 nan 8.250 nan 0.000 0.445 95 N N 0.208 118.940 118.700 0.053 0.000 2.288 95 N HA -0.031 4.709 4.740 0.000 0.000 0.237 95 N C 0.764 176.334 175.510 0.100 0.000 1.311 95 N CA -0.082 52.996 53.050 0.047 0.000 0.909 95 N CB 0.290 38.803 38.487 0.044 0.000 1.167 95 N HN 0.415 nan 8.380 nan 0.000 0.476 96 I N -0.923 119.697 120.570 0.083 0.000 2.394 96 I HA -0.152 4.018 4.170 0.000 0.000 0.251 96 I C 2.161 178.408 176.117 0.216 0.000 1.136 96 I CA 1.331 62.717 61.300 0.142 0.000 1.425 96 I CB -1.182 36.866 38.000 0.080 0.000 1.079 96 I HN 0.795 nan 8.210 nan 0.000 0.425 97 K N 1.732 122.217 120.400 0.142 0.000 2.031 97 K HA -0.163 4.157 4.320 0.000 0.000 0.205 97 K C 1.754 178.431 176.600 0.128 0.000 1.049 97 K CA 1.311 57.668 56.287 0.116 0.000 0.939 97 K CB 0.003 32.549 32.500 0.077 0.000 0.717 97 K HN 0.330 nan 8.250 nan 0.000 0.438 98 E N -0.002 120.283 120.200 0.142 0.000 2.077 98 E HA -0.196 4.155 4.350 0.000 0.000 0.193 98 E C 1.935 178.666 176.600 0.219 0.000 0.989 98 E CA 1.286 57.777 56.400 0.151 0.000 0.800 98 E CB -0.293 29.490 29.700 0.139 0.000 0.746 98 E HN 0.327 nan 8.360 nan 0.000 0.452 99 F N 1.606 121.636 119.950 0.134 0.000 2.102 99 F HA -0.164 4.363 4.527 0.000 0.000 0.298 99 F C 1.972 177.956 175.800 0.307 0.000 1.105 99 F CA 1.326 59.463 58.000 0.228 0.000 1.239 99 F CB -0.120 38.984 39.000 0.174 0.000 0.991 99 F HN -0.107 nan 8.300 nan 0.000 0.474 100 L N -0.100 121.278 121.223 0.258 0.000 2.141 100 L HA -0.177 4.163 4.340 0.000 0.000 0.209 100 L C 2.467 179.309 176.870 -0.047 0.000 1.094 100 L CA 1.421 56.322 54.840 0.102 0.000 0.763 100 L CB -0.706 41.441 42.059 0.147 0.000 0.908 100 L HN 0.257 nan 8.230 nan 0.000 0.437 101 Q N -0.184 119.586 119.800 -0.049 0.000 2.079 101 Q HA -0.144 4.197 4.340 0.000 0.000 0.200 101 Q C 2.224 177.979 176.000 -0.408 0.000 0.974 101 Q CA 2.023 57.706 55.803 -0.200 0.000 0.840 101 Q CB -0.074 28.589 28.738 -0.125 0.000 0.898 101 Q HN 0.246 nan 8.270 nan 0.000 0.430 102 S N -0.333 115.262 115.700 -0.175 0.000 2.383 102 S HA -0.056 4.414 4.470 0.000 0.000 0.227 102 S C 1.455 175.845 174.600 -0.350 0.000 1.026 102 S CA 0.871 59.022 58.200 -0.082 0.000 0.981 102 S CB -0.496 62.841 63.200 0.229 0.000 0.818 102 S HN 0.515 nan 8.310 nan 0.000 0.472 103 F N 1.680 121.184 119.950 -0.744 0.000 2.120 103 F HA -0.221 4.307 4.527 0.000 0.000 0.300 103 F C 2.173 177.600 175.800 -0.623 0.000 1.095 103 F CA 0.843 58.195 58.000 -1.080 0.000 1.249 103 F CB -0.074 38.451 39.000 -0.791 0.000 0.995 103 F HN 0.010 nan 8.300 nan 0.000 0.480 104 V N -0.110 119.670 119.914 -0.224 0.000 2.261 104 V HA -0.375 3.745 4.120 0.000 0.000 0.246 104 V C 1.967 177.975 176.094 -0.143 0.000 1.047 104 V CA 2.478 64.652 62.300 -0.210 0.000 1.015 104 V CB -1.060 30.620 31.823 -0.237 0.000 0.642 104 V HN 0.429 nan 8.190 nan 0.000 0.446 105 H N -0.776 118.229 119.070 -0.109 0.000 2.319 105 H HA -0.180 4.376 4.556 0.000 0.000 0.299 105 H C 2.319 177.575 175.328 -0.120 0.000 1.092 105 H CA 1.926 57.918 56.048 -0.093 0.000 1.302 105 H CB -0.031 29.695 29.762 -0.059 0.000 1.373 105 H HN 0.352 nan 8.280 nan 0.000 0.497 106 I N 0.608 121.134 120.570 -0.074 0.000 2.361 106 I HA -0.224 3.946 4.170 0.000 0.000 0.251 106 I C 1.723 177.789 176.117 -0.085 0.000 1.133 106 I CA 0.746 61.987 61.300 -0.098 0.000 1.413 106 I CB 0.057 37.928 38.000 -0.215 0.000 1.073 106 I HN 0.088 nan 8.210 nan 0.000 0.424 107 V N 0.661 120.481 119.914 -0.156 0.000 2.379 107 V HA -0.271 3.849 4.120 0.000 0.000 0.245 107 V C 2.317 178.303 176.094 -0.180 0.000 1.044 107 V CA 1.719 63.856 62.300 -0.271 0.000 1.036 107 V CB -0.760 30.977 31.823 -0.142 0.000 0.664 107 V HN 0.468 nan 8.190 nan 0.000 0.453 108 Q N -0.455 119.300 119.800 -0.076 0.000 2.133 108 Q HA -0.324 4.016 4.340 0.000 0.000 0.208 108 Q C 2.271 178.230 176.000 -0.069 0.000 0.991 108 Q CA 2.577 58.356 55.803 -0.040 0.000 0.867 108 Q CB -0.362 28.382 28.738 0.010 0.000 0.911 108 Q HN 0.728 nan 8.270 nan 0.000 0.417 109 M N -0.521 119.030 119.600 -0.082 0.000 2.175 109 M HA -0.162 4.318 4.480 0.000 0.000 0.264 109 M C 1.438 177.604 176.300 -0.224 0.000 1.063 109 M CA 1.513 56.728 55.300 -0.141 0.000 1.119 109 M CB -0.056 32.449 32.600 -0.158 0.000 1.377 109 M HN 0.104 nan 8.290 nan 0.000 0.415 110 F N 1.040 120.761 119.950 -0.382 0.000 2.134 110 F HA -0.169 4.358 4.527 0.000 0.000 0.299 110 F C 2.068 177.671 175.800 -0.327 0.000 1.097 110 F CA 1.815 59.515 58.000 -0.500 0.000 1.264 110 F CB -0.372 37.939 39.000 -1.149 0.000 1.001 110 F HN 0.119 nan 8.300 nan 0.000 0.479 111 I N -0.076 120.437 120.570 -0.096 0.000 2.163 111 I HA -0.388 3.782 4.170 0.000 0.000 0.243 111 I C 2.498 178.619 176.117 0.008 0.000 1.085 111 I CA 1.677 62.999 61.300 0.037 0.000 1.347 111 I CB -0.713 37.321 38.000 0.057 0.000 1.044 111 I HN 0.257 nan 8.210 nan 0.000 0.408 112 N N 0.805 119.479 118.700 -0.043 0.000 2.094 112 N HA -0.213 4.527 4.740 0.000 0.000 0.191 112 N C 1.538 177.009 175.510 -0.064 0.000 1.023 112 N CA 2.330 55.347 53.050 -0.055 0.000 0.857 112 N CB 0.064 38.502 38.487 -0.082 0.000 1.013 112 N HN 0.480 nan 8.380 nan 0.000 0.426 113 T N -2.165 112.327 114.554 -0.103 0.000 3.092 113 T HA 0.172 4.522 4.350 0.000 0.000 0.258 113 T C 0.912 175.574 174.700 -0.063 0.000 1.031 113 T CA -0.294 61.733 62.100 -0.121 0.000 0.925 113 T CB 0.074 68.802 68.868 -0.234 0.000 1.036 113 T HN 0.207 nan 8.240 nan 0.000 0.544 114 S N 0.000 115.710 115.700 0.016 0.000 2.498 114 S HA 0.000 4.470 4.470 0.000 0.000 0.327 114 S CA 0.000 58.256 58.200 0.094 0.000 1.107 114 S CB 0.000 63.333 63.200 0.221 0.000 0.593 114 S HN 0.000 nan 8.310 nan 0.000 0.517