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 2b5i_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQS XXXXLRPRDL ISNINVIVLE LKGXXXXFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTLT 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.584 174.600 -0.026 0.000 1.055 6 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 6 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 7 T N 0.970 115.508 114.554 -0.026 0.000 2.759 7 T HA -0.066 4.285 4.350 0.001 0.000 0.269 7 T C 1.615 176.295 174.700 -0.034 0.000 1.042 7 T CA 2.037 64.119 62.100 -0.030 0.000 1.140 7 T CB -0.501 68.350 68.868 -0.028 0.000 0.864 7 T HN 0.579 nan 8.240 nan 0.000 0.455 8 K N 1.270 121.651 120.400 -0.032 0.000 2.148 8 K HA 0.082 4.402 4.320 0.001 0.000 0.204 8 K C 2.165 178.736 176.600 -0.048 0.000 1.050 8 K CA 1.199 57.464 56.287 -0.036 0.000 0.942 8 K CB -0.161 32.322 32.500 -0.029 0.000 0.724 8 K HN 0.214 nan 8.250 nan 0.000 0.446 9 K N -0.570 119.802 120.400 -0.046 0.000 2.026 9 K HA -0.108 4.212 4.320 0.001 0.000 0.208 9 K C 1.741 178.302 176.600 -0.065 0.000 1.048 9 K CA 1.847 58.100 56.287 -0.057 0.000 0.929 9 K CB -0.161 32.314 32.500 -0.042 0.000 0.713 9 K HN 0.110 nan 8.250 nan 0.000 0.439 10 T N 1.048 115.574 114.554 -0.048 0.000 2.684 10 T HA -0.202 4.148 4.350 0.001 0.000 0.267 10 T C 1.831 176.502 174.700 -0.049 0.000 1.036 10 T CA 1.452 63.527 62.100 -0.042 0.000 1.148 10 T CB -0.183 68.665 68.868 -0.034 0.000 0.863 10 T HN 0.362 nan 8.240 nan 0.000 0.436 11 Q N -0.193 119.576 119.800 -0.051 0.000 2.096 11 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 11 Q C 2.264 178.228 176.000 -0.061 0.000 0.982 11 Q CA 1.175 56.949 55.803 -0.049 0.000 0.850 11 Q CB -0.220 28.493 28.738 -0.042 0.000 0.901 11 Q HN 0.303 nan 8.270 nan 0.000 0.422 12 L N 0.838 122.002 121.223 -0.100 0.000 2.017 12 L HA -0.212 4.129 4.340 0.001 0.000 0.208 12 L C 2.137 178.828 176.870 -0.298 0.000 1.073 12 L CA 1.844 56.566 54.840 -0.195 0.000 0.745 12 L CB -0.592 41.330 42.059 -0.228 0.000 0.894 12 L HN 0.243 nan 8.230 nan 0.000 0.432 13 Q N -0.926 118.750 119.800 -0.207 0.000 2.112 13 Q HA -0.246 4.094 4.340 0.001 0.000 0.206 13 Q C 2.301 178.292 176.000 -0.016 0.000 0.987 13 Q CA 2.018 57.748 55.803 -0.121 0.000 0.858 13 Q CB -0.330 28.373 28.738 -0.057 0.000 0.905 13 Q HN 0.495 nan 8.270 nan 0.000 0.420 14 L N 0.290 121.509 121.223 -0.007 0.000 2.093 14 L HA -0.197 4.143 4.340 0.001 0.000 0.208 14 L C 2.500 179.409 176.870 0.065 0.000 1.085 14 L CA 1.147 56.011 54.840 0.040 0.000 0.755 14 L CB -0.330 41.736 42.059 0.012 0.000 0.904 14 L HN 0.336 nan 8.230 nan 0.000 0.435 15 E N -0.499 119.733 120.200 0.054 0.000 2.077 15 E HA -0.237 4.114 4.350 0.001 0.000 0.193 15 E C 2.026 178.744 176.600 0.196 0.000 0.989 15 E CA 1.210 57.674 56.400 0.107 0.000 0.800 15 E CB -0.028 29.738 29.700 0.109 0.000 0.746 15 E HN 0.605 nan 8.360 nan 0.000 0.452 16 H N -0.272 118.811 119.070 0.021 0.000 2.326 16 H HA -0.126 4.430 4.556 0.001 0.000 0.301 16 H C 2.382 177.726 175.328 0.025 0.000 1.081 16 H CA 0.948 57.008 56.048 0.020 0.000 1.334 16 H CB 0.073 29.844 29.762 0.015 0.000 1.385 16 H HN 0.184 nan 8.280 nan 0.000 0.504 17 L N 1.084 122.404 121.223 0.163 0.000 2.013 17 L HA -0.194 4.147 4.340 0.001 0.000 0.212 17 L C 2.306 179.234 176.870 0.096 0.000 1.073 17 L CA 1.249 56.151 54.840 0.104 0.000 0.753 17 L CB -0.706 41.414 42.059 0.101 0.000 0.890 17 L HN 0.168 nan 8.230 nan 0.000 0.432 18 L N -0.810 120.477 121.223 0.106 0.000 1.989 18 L HA -0.217 4.124 4.340 0.001 0.000 0.211 18 L C 2.379 179.289 176.870 0.067 0.000 1.071 18 L CA 1.936 56.831 54.840 0.091 0.000 0.749 18 L CB -0.722 41.386 42.059 0.081 0.000 0.890 18 L HN 0.319 nan 8.230 nan 0.000 0.431 19 L N -0.867 120.391 121.223 0.059 0.000 2.042 19 L HA -0.235 4.106 4.340 0.001 0.000 0.210 19 L C 2.317 179.198 176.870 0.020 0.000 1.076 19 L CA 1.365 56.222 54.840 0.028 0.000 0.749 19 L CB -0.858 41.200 42.059 -0.001 0.000 0.893 19 L HN 0.297 nan 8.230 nan 0.000 0.432 20 D N 0.181 120.596 120.400 0.025 0.000 2.104 20 D HA -0.159 4.482 4.640 0.001 0.000 0.194 20 D C 2.389 178.707 176.300 0.029 0.000 0.994 20 D CA 1.271 55.283 54.000 0.020 0.000 0.830 20 D CB -0.160 40.656 40.800 0.025 0.000 0.959 20 D HN 0.240 nan 8.370 nan 0.000 0.452 21 L N 0.373 121.621 121.223 0.041 0.000 2.046 21 L HA -0.190 4.151 4.340 0.001 0.000 0.208 21 L C 2.566 179.462 176.870 0.043 0.000 1.077 21 L CA 1.134 56.003 54.840 0.048 0.000 0.747 21 L CB -0.449 41.648 42.059 0.064 0.000 0.896 21 L HN 0.021 nan 8.230 nan 0.000 0.432 22 Q N -0.592 119.233 119.800 0.040 0.000 2.119 22 Q HA -0.240 4.100 4.340 0.001 0.000 0.201 22 Q C 2.260 178.275 176.000 0.026 0.000 0.972 22 Q CA 1.631 57.454 55.803 0.033 0.000 0.847 22 Q CB -0.163 28.594 28.738 0.031 0.000 0.903 22 Q HN 0.484 nan 8.270 nan 0.000 0.433 23 M N 0.539 120.152 119.600 0.021 0.000 2.065 23 M HA -0.230 4.251 4.480 0.001 0.000 0.259 23 M C 1.877 178.189 176.300 0.020 0.000 1.069 23 M CA 1.717 57.026 55.300 0.015 0.000 1.110 23 M CB -0.070 32.535 32.600 0.008 0.000 1.328 23 M HN 0.181 nan 8.290 nan 0.000 0.405 24 I N 0.107 120.693 120.570 0.026 0.000 2.163 24 I HA -0.311 3.859 4.170 0.001 0.000 0.243 24 I C 2.386 178.522 176.117 0.032 0.000 1.085 24 I CA 1.080 62.399 61.300 0.031 0.000 1.347 24 I CB -0.609 37.416 38.000 0.041 0.000 1.044 24 I HN 0.396 nan 8.210 nan 0.000 0.408 25 L N 1.127 122.370 121.223 0.034 0.000 2.012 25 L HA -0.253 4.087 4.340 0.001 0.000 0.210 25 L C 2.062 178.951 176.870 0.032 0.000 1.073 25 L CA 2.113 56.973 54.840 0.034 0.000 0.748 25 L CB -0.793 41.286 42.059 0.034 0.000 0.891 25 L HN 0.244 nan 8.230 nan 0.000 0.431 26 N N -1.011 117.706 118.700 0.029 0.000 2.120 26 N HA -0.152 4.588 4.740 0.001 0.000 0.188 26 N C 1.738 177.262 175.510 0.023 0.000 1.024 26 N CA 0.935 54.002 53.050 0.028 0.000 0.852 26 N CB -0.470 38.031 38.487 0.024 0.000 1.003 26 N HN 0.539 nan 8.380 nan 0.000 0.424 27 G N 1.520 110.330 108.800 0.017 0.000 2.443 27 G HA2 -0.159 3.801 3.960 0.001 0.000 0.219 27 G HA3 -0.159 3.801 3.960 0.001 0.000 0.219 27 G C 1.528 176.434 174.900 0.011 0.000 1.131 27 G CA 0.663 45.768 45.100 0.009 0.000 0.775 27 G HN 0.445 nan 8.290 nan 0.000 0.547 28 I N -2.909 117.675 120.570 0.023 0.000 3.172 28 I HA 0.318 4.488 4.170 0.001 0.000 0.278 28 I C 0.746 176.886 176.117 0.037 0.000 1.174 28 I CA -0.031 61.287 61.300 0.031 0.000 1.445 28 I CB 0.147 38.172 38.000 0.040 0.000 1.175 28 I HN -0.154 nan 8.210 nan 0.000 0.447 29 N N 4.054 122.778 118.700 0.041 0.000 2.968 29 N HA 0.183 4.924 4.740 0.001 0.000 0.271 29 N C -1.466 174.084 175.510 0.066 0.000 1.174 29 N CA -0.105 52.975 53.050 0.050 0.000 1.096 29 N CB -0.517 37.997 38.487 0.045 0.000 1.403 29 N HN 0.655 nan 8.380 nan 0.000 0.522 30 N N 0.061 118.807 118.700 0.076 0.000 3.043 30 N HA 0.015 4.755 4.740 0.001 0.000 0.243 30 N C -0.623 174.974 175.510 0.145 0.000 1.347 30 N CA -0.725 52.405 53.050 0.134 0.000 0.896 30 N CB 0.602 39.147 38.487 0.097 0.000 1.501 30 N HN 0.142 nan 8.380 nan 0.000 0.504 31 Y N 0.029 120.337 120.300 0.013 0.000 2.546 31 Y HA 0.152 4.703 4.550 0.000 0.000 0.351 31 Y C 0.809 176.717 175.900 0.013 0.000 1.266 31 Y CA -0.242 57.866 58.100 0.012 0.000 1.487 31 Y CB 0.384 38.850 38.460 0.010 0.000 1.365 31 Y HN 0.657 nan 8.280 nan 0.000 0.642 32 K N -0.511 119.764 120.400 -0.209 0.000 3.341 32 K HA -0.285 4.035 4.320 0.001 0.000 0.305 32 K C -0.997 175.524 176.600 -0.131 0.000 1.270 32 K CA 1.127 57.264 56.287 -0.250 0.000 0.897 32 K CB -2.225 29.992 32.500 -0.471 0.000 1.264 32 K HN 0.867 nan 8.250 nan 0.000 0.468 33 N N 0.290 118.955 118.700 -0.059 0.000 2.762 33 N HA 0.265 5.005 4.740 0.001 0.000 0.252 33 N C -2.293 173.225 175.510 0.014 0.000 1.269 33 N CA -1.799 51.241 53.050 -0.016 0.000 0.799 33 N CB 1.128 39.613 38.487 -0.004 0.000 1.173 33 N HN -0.225 nan 8.380 nan 0.000 0.516 34 P HA 0.058 nan 4.420 nan 0.000 0.242 34 P C 0.586 177.903 177.300 0.029 0.000 1.197 34 P CA 0.492 63.607 63.100 0.025 0.000 0.765 34 P CB 0.370 32.082 31.700 0.019 0.000 0.936 35 K N -0.767 119.654 120.400 0.034 0.000 2.400 35 K HA 0.100 4.420 4.320 0.001 0.000 0.194 35 K C 1.637 178.272 176.600 0.058 0.000 1.033 35 K CA 0.076 56.392 56.287 0.048 0.000 1.021 35 K CB -0.747 31.786 32.500 0.054 0.000 0.808 35 K HN 0.166 nan 8.250 nan 0.000 0.505 36 L N 2.117 123.371 121.223 0.051 0.000 2.013 36 L HA -0.239 4.101 4.340 0.001 0.000 0.212 36 L C 2.130 179.030 176.870 0.050 0.000 1.073 36 L CA 2.390 57.264 54.840 0.056 0.000 0.753 36 L CB -1.108 40.981 42.059 0.051 0.000 0.890 36 L HN 0.342 nan 8.230 nan 0.000 0.432 37 T N -3.909 110.664 114.554 0.032 0.000 2.904 37 T HA -0.094 4.256 4.350 0.001 0.000 0.267 37 T C 2.041 176.732 174.700 -0.014 0.000 1.059 37 T CA 0.506 62.613 62.100 0.011 0.000 1.137 37 T CB -0.368 68.503 68.868 0.005 0.000 0.879 37 T HN 0.246 nan 8.240 nan 0.000 0.467 38 R N 0.739 121.236 120.500 -0.006 0.000 2.115 38 R HA 0.264 4.604 4.340 0.001 0.000 0.226 38 R C 2.460 178.735 176.300 -0.042 0.000 1.100 38 R CA 0.863 56.934 56.100 -0.049 0.000 0.980 38 R CB -0.616 29.685 30.300 0.002 0.000 0.875 38 R HN 0.487 nan 8.270 nan 0.000 0.445 39 M N 0.100 119.765 119.600 0.109 0.000 2.229 39 M HA -0.132 4.348 4.480 0.001 0.000 0.264 39 M C 1.676 178.106 176.300 0.215 0.000 1.063 39 M CA 1.083 56.543 55.300 0.267 0.000 1.114 39 M CB -0.209 32.516 32.600 0.208 0.000 1.387 39 M HN -0.025 nan 8.290 nan 0.000 0.420 40 L N 0.285 121.558 121.223 0.083 0.000 2.275 40 L HA -0.116 4.224 4.340 0.001 0.000 0.215 40 L C 2.700 179.570 176.870 -0.000 0.000 1.119 40 L CA 1.774 56.649 54.840 0.059 0.000 0.790 40 L CB -1.229 40.847 42.059 0.028 0.000 0.919 40 L HN 0.435 nan 8.230 nan 0.000 0.443 41 T N -4.479 109.989 114.554 -0.143 0.000 3.067 41 T HA -0.016 4.334 4.350 0.001 0.000 0.261 41 T C 0.647 175.175 174.700 -0.287 0.000 1.110 41 T CA -0.166 61.780 62.100 -0.256 0.000 1.113 41 T CB -0.489 68.156 68.868 -0.372 0.000 0.917 41 T HN -0.088 nan 8.240 nan 0.000 0.499 42 F N 2.371 122.331 119.950 0.016 0.000 2.443 42 F HA 0.427 4.954 4.527 0.001 0.000 0.353 42 F C 0.833 176.595 175.800 -0.063 0.000 1.101 42 F CA -1.125 56.846 58.000 -0.048 0.000 1.226 42 F CB 0.614 39.576 39.000 -0.064 0.000 1.140 42 F HN -0.173 nan 8.300 nan 0.000 0.557 43 K N 3.989 124.378 120.400 -0.017 0.000 2.262 43 K HA 0.343 4.664 4.320 0.001 0.000 0.282 43 K C -1.015 175.332 176.600 -0.422 0.000 1.066 43 K CA -0.221 55.959 56.287 -0.179 0.000 0.901 43 K CB 0.568 32.906 32.500 -0.269 0.000 1.089 43 K HN 0.370 nan 8.250 nan 0.000 0.476 44 F N 1.971 121.749 119.950 -0.288 0.000 2.397 44 F HA 0.302 4.829 4.527 0.000 0.000 0.331 44 F C 0.117 175.711 175.800 -0.343 0.000 1.090 44 F CA -0.557 57.247 58.000 -0.327 0.000 1.065 44 F CB 0.781 39.571 39.000 -0.350 0.000 1.184 44 F HN 0.360 nan 8.300 nan 0.000 0.499 45 Y N 2.790 123.178 120.300 0.146 0.000 2.334 45 Y HA 0.501 5.051 4.550 0.001 0.000 0.328 45 Y C 0.064 176.273 175.900 0.515 0.000 1.130 45 Y CA -0.854 57.338 58.100 0.152 0.000 1.163 45 Y CB 1.130 39.412 38.460 -0.297 0.000 1.207 45 Y HN 0.214 nan 8.280 nan 0.000 0.471 46 M N 4.906 124.904 119.600 0.662 0.000 2.465 46 M HA 0.352 4.832 4.480 0.001 0.000 0.316 46 M C -2.797 173.759 176.300 0.426 0.000 1.121 46 M CA -2.497 53.109 55.300 0.510 0.000 0.934 46 M CB 1.925 34.687 32.600 0.270 0.000 1.692 46 M HN 0.320 nan 8.290 nan 0.000 0.444 47 P HA 0.080 nan 4.420 nan 0.000 0.267 47 P C 0.185 177.468 177.300 -0.028 0.000 1.205 47 P CA 0.164 63.270 63.100 0.010 0.000 0.765 47 P CB 1.027 32.649 31.700 -0.130 0.000 0.828 48 K N 3.859 124.239 120.400 -0.034 0.000 2.057 48 K HA -0.110 4.210 4.320 0.001 0.000 0.207 48 K C 0.576 177.124 176.600 -0.086 0.000 1.049 48 K CA 1.231 57.502 56.287 -0.027 0.000 0.931 48 K CB 0.113 32.608 32.500 -0.008 0.000 0.714 48 K HN 0.483 nan 8.250 nan 0.000 0.440 49 K N -0.811 119.484 120.400 -0.175 0.000 2.464 49 K HA 0.595 4.915 4.320 0.001 0.000 0.253 49 K C -1.661 174.632 176.600 -0.511 0.000 0.933 49 K CA -0.928 55.183 56.287 -0.293 0.000 0.801 49 K CB 2.303 34.633 32.500 -0.284 0.000 1.271 49 K HN -0.016 nan 8.250 nan 0.000 0.430 50 A N 1.430 124.073 122.820 -0.296 0.000 2.872 50 A HA 0.346 4.667 4.320 0.001 0.000 0.305 50 A C 0.029 177.808 177.584 0.326 0.000 1.171 50 A CA -0.511 51.509 52.037 -0.027 0.000 0.782 50 A CB 0.349 19.228 19.000 -0.201 0.000 1.329 50 A HN 0.863 nan 8.150 nan 0.000 0.432 51 T N -2.143 112.720 114.554 0.516 0.000 3.016 51 T HA 0.365 4.716 4.350 0.001 0.000 0.271 51 T C 0.220 175.072 174.700 0.253 0.000 0.968 51 T CA 0.574 62.856 62.100 0.304 0.000 0.891 51 T CB -0.143 68.828 68.868 0.172 0.000 1.149 51 T HN 0.805 nan 8.240 nan 0.000 0.524 52 E N 0.442 120.899 120.200 0.429 0.000 2.433 52 E HA 0.457 4.807 4.350 0.001 0.000 0.278 52 E C 0.139 176.836 176.600 0.163 0.000 0.976 52 E CA -0.969 55.481 56.400 0.083 0.000 0.793 52 E CB 0.964 30.579 29.700 -0.143 0.000 1.311 52 E HN -0.009 nan 8.360 nan 0.000 0.460 53 L N 0.862 122.139 121.223 0.090 0.000 2.089 53 L HA -0.267 4.073 4.340 0.001 0.000 0.213 53 L C 2.603 179.490 176.870 0.027 0.000 1.079 53 L CA 2.449 57.384 54.840 0.159 0.000 0.758 53 L CB -0.807 41.282 42.059 0.050 0.000 0.891 53 L HN 0.671 nan 8.230 nan 0.000 0.433 54 K N -1.181 119.092 120.400 -0.213 0.000 2.283 54 K HA -0.178 4.142 4.320 0.001 0.000 0.202 54 K C 1.723 178.105 176.600 -0.363 0.000 1.048 54 K CA 1.167 57.251 56.287 -0.337 0.000 0.948 54 K CB -0.350 31.818 32.500 -0.554 0.000 0.742 54 K HN 0.363 nan 8.250 nan 0.000 0.458 55 H N 1.163 120.098 119.070 -0.226 0.000 2.521 55 H HA 0.037 4.594 4.556 0.002 0.000 0.286 55 H C 1.891 177.247 175.328 0.047 0.000 1.034 55 H CA 0.671 56.688 56.048 -0.052 0.000 1.278 55 H CB -0.152 29.631 29.762 0.035 0.000 1.386 55 H HN 0.187 nan 8.280 nan 0.000 0.567 56 L N 0.485 121.717 121.223 0.016 0.000 2.349 56 L HA -0.193 4.147 4.340 0.001 0.000 0.220 56 L C 2.570 179.374 176.870 -0.109 0.000 1.130 56 L CA 0.627 55.358 54.840 -0.181 0.000 0.791 56 L CB -0.204 41.780 42.059 -0.126 0.000 0.918 56 L HN 0.201 nan 8.230 nan 0.000 0.444 57 Q N -0.587 119.262 119.800 0.082 0.000 2.112 57 Q HA -0.281 4.060 4.340 0.001 0.000 0.206 57 Q C 2.453 178.511 176.000 0.097 0.000 0.987 57 Q CA 2.075 57.956 55.803 0.130 0.000 0.858 57 Q CB -0.570 28.345 28.738 0.295 0.000 0.905 57 Q HN 0.606 nan 8.270 nan 0.000 0.420 58 c N 0.085 118.769 118.600 0.140 0.000 2.413 58 c HA -0.174 4.397 4.570 0.001 0.000 0.277 58 c C 2.735 176.954 174.090 0.215 0.000 1.265 58 c CA 0.642 57.084 56.329 0.188 0.000 1.752 58 c CB -1.206 41.481 42.510 0.296 0.000 1.998 58 c HN 0.463 nan 8.230 nan 0.000 0.489 59 L N 1.380 122.403 121.223 -0.334 0.000 2.005 59 L HA -0.073 4.268 4.340 0.001 0.000 0.207 59 L C 2.499 179.251 176.870 -0.196 0.000 1.072 59 L CA 2.072 56.484 54.840 -0.714 0.000 0.744 59 L CB -1.288 39.809 42.059 -1.604 0.000 0.895 59 L HN 0.387 nan 8.230 nan 0.000 0.433 60 E N -0.223 119.883 120.200 -0.158 0.000 2.108 60 E HA -0.306 4.045 4.350 0.001 0.000 0.203 60 E C 1.805 178.426 176.600 0.036 0.000 1.022 60 E CA 2.053 58.425 56.400 -0.046 0.000 0.823 60 E CB -0.127 29.559 29.700 -0.023 0.000 0.744 60 E HN 0.683 nan 8.360 nan 0.000 0.456 61 E N -0.476 119.784 120.200 0.100 0.000 2.478 61 E HA -0.100 4.250 4.350 0.001 0.000 0.198 61 E C 1.226 177.908 176.600 0.136 0.000 1.046 61 E CA 0.340 56.820 56.400 0.133 0.000 0.870 61 E CB 0.197 30.027 29.700 0.218 0.000 0.818 61 E HN 0.226 nan 8.360 nan 0.000 0.527 62 E N 0.108 120.420 120.200 0.187 0.000 2.498 62 E HA 0.087 4.437 4.350 0.001 0.000 0.203 62 E C 1.770 178.455 176.600 0.142 0.000 1.013 62 E CA -0.081 56.425 56.400 0.177 0.000 0.927 62 E CB 0.477 30.376 29.700 0.331 0.000 1.012 62 E HN 0.303 nan 8.360 nan 0.000 0.482 63 L N 0.610 121.898 121.223 0.108 0.000 2.083 63 L HA -0.191 4.149 4.340 0.001 0.000 0.209 63 L C 2.486 179.386 176.870 0.049 0.000 1.083 63 L CA 1.180 56.069 54.840 0.082 0.000 0.752 63 L CB -0.346 41.736 42.059 0.039 0.000 0.899 63 L HN 0.035 nan 8.230 nan 0.000 0.433 64 K N 0.824 121.235 120.400 0.018 0.000 1.985 64 K HA -0.127 4.194 4.320 0.001 0.000 0.210 64 K C -0.574 175.998 176.600 -0.046 0.000 1.047 64 K CA 1.481 57.759 56.287 -0.016 0.000 0.932 64 K CB -1.282 31.201 32.500 -0.029 0.000 0.716 64 K HN 0.091 nan 8.250 nan 0.000 0.439 65 P HA -0.161 nan 4.420 nan 0.000 0.218 65 P C 1.423 178.686 177.300 -0.062 0.000 1.148 65 P CA 0.916 63.900 63.100 -0.193 0.000 0.822 65 P CB -0.058 31.415 31.700 -0.379 0.000 0.784 66 L N 0.899 122.203 121.223 0.135 0.000 2.012 66 L HA -0.165 4.175 4.340 0.001 0.000 0.210 66 L C 2.484 179.420 176.870 0.111 0.000 1.073 66 L CA 2.023 57.010 54.840 0.246 0.000 0.748 66 L CB -1.516 40.671 42.059 0.213 0.000 0.891 66 L HN -0.061 nan 8.230 nan 0.000 0.431 67 E N -0.804 119.425 120.200 0.048 0.000 2.110 67 E HA -0.254 4.096 4.350 0.001 0.000 0.193 67 E C 1.992 178.583 176.600 -0.015 0.000 0.988 67 E CA 1.431 57.841 56.400 0.016 0.000 0.804 67 E CB -0.069 29.632 29.700 0.003 0.000 0.745 67 E HN 0.662 nan 8.360 nan 0.000 0.458 68 E N -0.207 119.958 120.200 -0.057 0.000 2.051 68 E HA -0.169 4.181 4.350 0.001 0.000 0.192 68 E C 2.194 178.711 176.600 -0.138 0.000 0.991 68 E CA 1.247 57.574 56.400 -0.121 0.000 0.799 68 E CB 0.019 29.598 29.700 -0.202 0.000 0.748 68 E HN 0.119 nan 8.360 nan 0.000 0.449 69 V N 1.525 121.366 119.914 -0.122 0.000 2.332 69 V HA -0.269 3.851 4.120 0.001 0.000 0.248 69 V C 2.258 178.370 176.094 0.029 0.000 1.055 69 V CA 1.459 63.733 62.300 -0.042 0.000 1.038 69 V CB -0.330 31.592 31.823 0.165 0.000 0.651 69 V HN 0.296 nan 8.190 nan 0.000 0.450 70 L N -0.062 121.183 121.223 0.036 0.000 2.017 70 L HA -0.191 4.149 4.340 0.001 0.000 0.208 70 L C 2.294 179.174 176.870 0.016 0.000 1.073 70 L CA 1.671 56.531 54.840 0.033 0.000 0.745 70 L CB -0.835 41.243 42.059 0.033 0.000 0.894 70 L HN 0.386 nan 8.230 nan 0.000 0.432 71 N N 0.311 119.009 118.700 -0.002 0.000 2.503 71 N HA -0.146 4.595 4.740 0.001 0.000 0.189 71 N C 1.543 177.054 175.510 0.001 0.000 1.048 71 N CA 0.956 54.001 53.050 -0.007 0.000 0.905 71 N CB -0.240 38.233 38.487 -0.022 0.000 0.951 71 N HN 0.386 nan 8.380 nan 0.000 0.446 72 L N -0.363 120.866 121.223 0.011 0.000 2.591 72 L HA 0.211 4.552 4.340 0.001 0.000 0.228 72 L C 0.641 177.534 176.870 0.039 0.000 1.133 72 L CA -0.303 54.556 54.840 0.033 0.000 0.880 72 L CB -0.138 41.961 42.059 0.066 0.000 1.033 72 L HN -0.017 nan 8.230 nan 0.000 0.450 73 A N 0.256 123.093 122.820 0.028 0.000 2.320 73 A HA 0.333 4.653 4.320 0.001 0.000 0.287 73 A C 0.340 177.932 177.584 0.012 0.000 1.181 73 A CA -0.249 51.801 52.037 0.022 0.000 0.831 73 A CB 0.342 19.354 19.000 0.019 0.000 1.102 73 A HN 0.325 nan 8.150 nan 0.000 0.513 74 Q N 2.039 121.845 119.800 0.010 0.000 2.465 74 Q HA 0.155 4.495 4.340 0.001 0.000 0.361 74 Q C 0.241 176.239 176.000 -0.003 0.000 0.957 74 Q CA -0.275 55.530 55.803 0.004 0.000 1.065 74 Q CB 0.295 29.037 28.738 0.006 0.000 1.274 74 Q HN 0.908 nan 8.270 nan 0.000 0.421 81 R N 2.490 122.991 120.500 0.003 0.000 2.818 81 R HA 0.507 4.847 4.340 0.001 0.000 0.258 81 R C -2.685 173.618 176.300 0.004 0.000 1.797 81 R CA -1.760 54.341 56.100 0.002 0.000 1.532 81 R CB -0.232 30.068 30.300 -0.000 0.000 1.413 81 R HN 0.275 nan 8.270 nan 0.000 0.622 82 P HA -0.179 nan 4.420 nan 0.000 0.215 82 P C 1.125 178.430 177.300 0.008 0.000 1.153 82 P CA 0.967 64.073 63.100 0.009 0.000 0.853 82 P CB 0.362 32.067 31.700 0.008 0.000 0.788 83 R N 0.456 120.959 120.500 0.003 0.000 2.082 83 R HA -0.147 4.194 4.340 0.001 0.000 0.234 83 R C 1.774 178.076 176.300 0.004 0.000 1.136 83 R CA 2.107 58.208 56.100 0.002 0.000 0.935 83 R CB -1.507 28.793 30.300 -0.001 0.000 0.842 83 R HN 0.089 nan 8.270 nan 0.000 0.430 84 D N 0.141 120.543 120.400 0.003 0.000 2.092 84 D HA -0.173 4.467 4.640 0.001 0.000 0.193 84 D C 1.880 178.183 176.300 0.005 0.000 0.994 84 D CA 1.295 55.297 54.000 0.003 0.000 0.828 84 D CB -0.551 40.250 40.800 0.001 0.000 0.963 84 D HN 0.176 nan 8.370 nan 0.000 0.450 85 L N 0.881 122.108 121.223 0.006 0.000 2.012 85 L HA -0.155 4.185 4.340 0.001 0.000 0.210 85 L C 2.039 178.916 176.870 0.013 0.000 1.073 85 L CA 1.472 56.318 54.840 0.009 0.000 0.748 85 L CB -0.446 41.620 42.059 0.011 0.000 0.891 85 L HN 0.003 nan 8.230 nan 0.000 0.431 86 I N -0.668 119.910 120.570 0.014 0.000 2.353 86 I HA -0.189 3.982 4.170 0.001 0.000 0.248 86 I C 2.668 178.791 176.117 0.010 0.000 1.119 86 I CA 1.486 62.796 61.300 0.016 0.000 1.417 86 I CB -1.377 36.634 38.000 0.019 0.000 1.078 86 I HN 0.523 nan 8.210 nan 0.000 0.421 87 S N 1.609 117.313 115.700 0.008 0.000 2.383 87 S HA -0.158 4.312 4.470 0.001 0.000 0.227 87 S C 1.725 176.330 174.600 0.008 0.000 1.026 87 S CA 1.191 59.395 58.200 0.007 0.000 0.981 87 S CB -0.417 62.786 63.200 0.005 0.000 0.818 87 S HN 0.379 nan 8.310 nan 0.000 0.472 88 N N 2.107 120.814 118.700 0.010 0.000 2.142 88 N HA 0.085 4.825 4.740 0.001 0.000 0.186 88 N C 1.799 177.320 175.510 0.017 0.000 1.023 88 N CA 1.594 54.653 53.050 0.015 0.000 0.852 88 N CB -0.617 37.878 38.487 0.014 0.000 0.998 88 N HN 0.501 nan 8.380 nan 0.000 0.424 89 I N 1.189 121.767 120.570 0.012 0.000 2.226 89 I HA -0.229 3.941 4.170 0.001 0.000 0.245 89 I C 2.290 178.403 176.117 -0.007 0.000 1.100 89 I CA 0.747 62.049 61.300 0.005 0.000 1.374 89 I CB -0.352 37.648 38.000 -0.000 0.000 1.057 89 I HN 0.238 nan 8.210 nan 0.000 0.413 90 N N 1.129 119.826 118.700 -0.005 0.000 2.018 90 N HA -0.208 4.532 4.740 0.001 0.000 0.196 90 N C 2.070 177.578 175.510 -0.003 0.000 1.043 90 N CA 2.569 55.614 53.050 -0.007 0.000 0.856 90 N CB 0.056 38.542 38.487 -0.001 0.000 1.042 90 N HN 0.285 nan 8.380 nan 0.000 0.423 91 V N -0.774 119.144 119.914 0.005 0.000 2.407 91 V HA -0.133 3.987 4.120 0.001 0.000 0.248 91 V C 2.276 178.377 176.094 0.012 0.000 1.055 91 V CA 1.315 63.620 62.300 0.009 0.000 1.049 91 V CB -0.787 31.043 31.823 0.012 0.000 0.662 91 V HN 0.235 nan 8.190 nan 0.000 0.455 92 I N 0.131 120.711 120.570 0.017 0.000 2.163 92 I HA -0.153 4.017 4.170 0.001 0.000 0.240 92 I C 2.645 178.771 176.117 0.014 0.000 1.081 92 I CA 1.592 62.907 61.300 0.024 0.000 1.353 92 I CB -0.461 37.565 38.000 0.044 0.000 1.054 92 I HN 0.172 nan 8.210 nan 0.000 0.407 93 V N 1.205 121.118 119.914 -0.002 0.000 2.282 93 V HA -0.317 3.804 4.120 0.001 0.000 0.249 93 V C 2.419 178.507 176.094 -0.010 0.000 1.057 93 V CA 1.956 64.242 62.300 -0.022 0.000 1.032 93 V CB -0.528 31.252 31.823 -0.072 0.000 0.645 93 V HN 0.378 nan 8.190 nan 0.000 0.447 94 L N -0.788 120.432 121.223 -0.006 0.000 2.093 94 L HA -0.127 4.213 4.340 0.001 0.000 0.208 94 L C 2.728 179.601 176.870 0.006 0.000 1.085 94 L CA 1.262 56.102 54.840 0.001 0.000 0.755 94 L CB -0.536 41.525 42.059 0.003 0.000 0.904 94 L HN 0.320 nan 8.230 nan 0.000 0.435 95 E N 0.256 120.461 120.200 0.007 0.000 2.072 95 E HA -0.168 4.182 4.350 0.001 0.000 0.191 95 E C 2.332 178.936 176.600 0.007 0.000 0.985 95 E CA 1.179 57.583 56.400 0.006 0.000 0.801 95 E CB -0.119 29.584 29.700 0.005 0.000 0.750 95 E HN 0.440 nan 8.360 nan 0.000 0.452 96 L N 0.797 122.029 121.223 0.015 0.000 2.005 96 L HA -0.193 4.148 4.340 0.001 0.000 0.207 96 L C 2.582 179.466 176.870 0.025 0.000 1.072 96 L CA 1.707 56.563 54.840 0.026 0.000 0.744 96 L CB -0.411 41.682 42.059 0.056 0.000 0.895 96 L HN 0.094 nan 8.230 nan 0.000 0.433 97 K N 0.152 120.564 120.400 0.021 0.000 2.280 97 K HA 0.088 4.409 4.320 0.001 0.000 0.202 97 K C 0.850 177.449 176.600 -0.003 0.000 1.047 97 K CA 0.910 57.204 56.287 0.011 0.000 0.942 97 K CB -0.145 32.360 32.500 0.009 0.000 0.739 97 K HN 0.292 nan 8.250 nan 0.000 0.457 104 M N 3.125 122.339 119.600 -0.645 0.000 2.111 104 M HA 0.250 4.731 4.480 0.001 0.000 0.351 104 M C -1.011 174.580 176.300 -1.181 0.000 1.214 104 M CA -0.254 54.651 55.300 -0.659 0.000 1.120 104 M CB 0.411 32.805 32.600 -0.343 0.000 1.443 104 M HN 0.607 nan 8.290 nan 0.000 0.429 105 c N 5.535 123.659 118.600 -0.792 0.000 2.482 105 c HA 0.193 4.763 4.570 0.001 0.000 0.378 105 c C 0.622 174.442 174.090 -0.450 0.000 1.284 105 c CA -0.436 55.510 56.329 -0.638 0.000 1.826 105 c CB -0.351 41.958 42.510 -0.335 0.000 2.473 105 c HN 0.672 nan 8.230 nan 0.000 0.562 106 E N 5.031 125.027 120.200 -0.340 0.000 2.197 106 E HA 0.293 4.644 4.350 0.001 0.000 0.281 106 E C -1.316 175.155 176.600 -0.215 0.000 0.995 106 E CA -0.206 56.084 56.400 -0.182 0.000 0.808 106 E CB 0.965 30.623 29.700 -0.071 0.000 1.093 106 E HN 0.652 nan 8.360 nan 0.000 0.394 107 Y N 0.544 120.871 120.300 0.045 0.000 2.419 107 Y HA 0.448 4.999 4.550 0.001 0.000 0.328 107 Y C 0.817 176.773 175.900 0.094 0.000 1.162 107 Y CA -0.858 57.302 58.100 0.101 0.000 1.174 107 Y CB 1.558 40.090 38.460 0.120 0.000 1.228 107 Y HN 0.654 nan 8.280 nan 0.000 0.473 108 A N 1.224 124.216 122.820 0.287 0.000 2.366 108 A HA 0.111 4.431 4.320 0.001 0.000 0.249 108 A C 0.636 178.346 177.584 0.208 0.000 1.084 108 A CA -0.362 51.787 52.037 0.188 0.000 0.794 108 A CB 0.139 19.226 19.000 0.145 0.000 1.034 108 A HN 0.877 nan 8.150 nan 0.000 0.491 109 D N 0.300 120.784 120.400 0.140 0.000 2.117 109 D HA -0.041 4.599 4.640 0.001 0.000 0.197 109 D C 0.108 176.486 176.300 0.130 0.000 0.987 109 D CA 1.399 55.476 54.000 0.129 0.000 0.829 109 D CB -0.284 40.566 40.800 0.083 0.000 0.961 109 D HN 0.729 nan 8.370 nan 0.000 0.460 110 E N 0.724 120.985 120.200 0.102 0.000 2.324 110 E HA 0.249 4.599 4.350 0.001 0.000 0.271 110 E C 0.424 177.065 176.600 0.068 0.000 1.028 110 E CA -0.158 56.285 56.400 0.071 0.000 0.890 110 E CB 0.490 30.222 29.700 0.054 0.000 1.004 110 E HN 0.113 nan 8.360 nan 0.000 0.431 111 T N -0.335 114.218 114.554 -0.001 0.000 2.902 111 T HA 0.746 5.096 4.350 0.001 0.000 0.280 111 T C 0.038 174.736 174.700 -0.004 0.000 0.992 111 T CA -0.811 61.233 62.100 -0.093 0.000 1.015 111 T CB 1.447 70.154 68.868 -0.268 0.000 1.044 111 T HN 0.492 nan 8.240 nan 0.000 0.520 112 A N 1.158 124.004 122.820 0.043 0.000 2.430 112 A HA 0.814 5.135 4.320 0.001 0.000 0.300 112 A C 0.531 178.219 177.584 0.174 0.000 1.124 112 A CA -0.675 51.434 52.037 0.121 0.000 0.766 112 A CB 1.090 20.204 19.000 0.189 0.000 1.328 112 A HN 1.278 nan 8.150 nan 0.000 0.424 113 T N -1.031 113.611 114.554 0.146 0.000 2.788 113 T HA 0.389 4.740 4.350 0.001 0.000 0.287 113 T C 1.274 176.044 174.700 0.117 0.000 1.007 113 T CA 0.318 62.520 62.100 0.170 0.000 1.005 113 T CB -0.057 68.871 68.868 0.100 0.000 1.012 113 T HN 0.622 nan 8.240 nan 0.000 0.530 114 I N 0.881 121.459 120.570 0.013 0.000 2.194 114 I HA -0.138 4.032 4.170 0.001 0.000 0.246 114 I C 2.631 178.721 176.117 -0.044 0.000 1.093 114 I CA 1.010 62.129 61.300 -0.302 0.000 1.355 114 I CB -1.302 36.585 38.000 -0.188 0.000 1.046 114 I HN 0.467 nan 8.210 nan 0.000 0.413 115 V N 0.768 120.695 119.914 0.021 0.000 2.287 115 V HA -0.287 3.833 4.120 0.001 0.000 0.248 115 V C 2.604 178.724 176.094 0.044 0.000 1.053 115 V CA 2.209 64.530 62.300 0.036 0.000 1.027 115 V CB -0.716 31.130 31.823 0.038 0.000 0.646 115 V HN 0.475 nan 8.190 nan 0.000 0.447 116 E N -0.856 119.380 120.200 0.060 0.000 2.110 116 E HA -0.228 4.122 4.350 0.001 0.000 0.193 116 E C 1.992 178.636 176.600 0.073 0.000 0.988 116 E CA 1.502 57.937 56.400 0.057 0.000 0.804 116 E CB -0.212 29.529 29.700 0.069 0.000 0.745 116 E HN 0.652 nan 8.360 nan 0.000 0.458 117 F N 1.202 121.124 119.950 -0.047 0.000 2.113 117 F HA -0.138 4.389 4.527 0.000 0.000 0.297 117 F C 1.840 177.686 175.800 0.076 0.000 1.103 117 F CA 1.209 59.206 58.000 -0.006 0.000 1.248 117 F CB -0.095 38.805 39.000 -0.166 0.000 0.999 117 F HN -0.095 nan 8.300 nan 0.000 0.475 118 L N 0.331 121.571 121.223 0.029 0.000 2.017 118 L HA -0.254 4.086 4.340 0.001 0.000 0.208 118 L C 2.040 178.896 176.870 -0.023 0.000 1.073 118 L CA 2.031 56.865 54.840 -0.011 0.000 0.745 118 L CB -0.964 41.125 42.059 0.049 0.000 0.894 118 L HN 0.206 nan 8.230 nan 0.000 0.432 119 N N -0.585 118.101 118.700 -0.022 0.000 2.223 119 N HA -0.217 4.523 4.740 0.001 0.000 0.185 119 N C 1.888 177.351 175.510 -0.079 0.000 1.016 119 N CA 0.600 53.634 53.050 -0.028 0.000 0.863 119 N CB -0.039 38.439 38.487 -0.016 0.000 0.983 119 N HN 0.135 nan 8.380 nan 0.000 0.429 120 R N 0.397 120.790 120.500 -0.177 0.000 2.066 120 R HA -0.079 4.262 4.340 0.001 0.000 0.232 120 R C 1.341 177.399 176.300 -0.403 0.000 1.131 120 R CA 1.503 57.400 56.100 -0.338 0.000 0.955 120 R CB -0.565 29.425 30.300 -0.517 0.000 0.851 120 R HN 0.344 nan 8.270 nan 0.000 0.432 121 W N -0.162 121.026 121.300 -0.186 0.000 2.436 121 W HA 0.074 4.734 4.660 -0.000 0.000 0.284 121 W C 1.890 178.423 176.519 0.024 0.000 1.225 121 W CA 0.390 57.654 57.345 -0.135 0.000 1.271 121 W CB -0.084 29.177 29.460 -0.332 0.000 1.114 121 W HN 0.070 nan 8.180 nan 0.000 0.559 122 I N -0.265 120.399 120.570 0.157 0.000 2.163 122 I HA -0.306 3.864 4.170 0.001 0.000 0.240 122 I C 2.355 178.528 176.117 0.093 0.000 1.081 122 I CA 1.511 62.881 61.300 0.117 0.000 1.353 122 I CB -0.922 37.114 38.000 0.060 0.000 1.054 122 I HN -0.137 nan 8.210 nan 0.000 0.407 123 T N 1.076 115.656 114.554 0.043 0.000 2.665 123 T HA -0.268 4.082 4.350 0.001 0.000 0.268 123 T C 1.646 176.370 174.700 0.039 0.000 1.035 123 T CA 1.917 64.025 62.100 0.013 0.000 1.151 123 T CB -0.524 68.326 68.868 -0.031 0.000 0.862 123 T HN 0.320 nan 8.240 nan 0.000 0.438 124 F N 1.548 121.462 119.950 -0.060 0.000 2.046 124 F HA -0.229 4.298 4.527 -0.001 0.000 0.297 124 F C 2.554 178.386 175.800 0.054 0.000 1.123 124 F CA 1.182 59.175 58.000 -0.010 0.000 1.199 124 F CB -0.945 38.075 39.000 0.033 0.000 0.972 124 F HN 0.184 nan 8.300 nan 0.000 0.474 125 C N 0.764 120.154 119.300 0.150 0.000 2.398 125 C HA -0.258 4.203 4.460 0.001 0.000 0.276 125 C C 2.730 177.672 174.990 -0.080 0.000 1.222 125 C CA 1.597 60.625 59.018 0.016 0.000 1.746 125 C CB -1.535 26.301 27.740 0.160 0.000 2.039 125 C HN 0.603 nan 8.230 nan 0.000 0.470 126 Q N 0.931 120.712 119.800 -0.032 0.000 2.170 126 Q HA -0.167 4.173 4.340 0.001 0.000 0.203 126 Q C 2.448 178.399 176.000 -0.081 0.000 0.976 126 Q CA 1.957 57.736 55.803 -0.040 0.000 0.858 126 Q CB -0.262 28.468 28.738 -0.015 0.000 0.907 126 Q HN 0.900 nan 8.270 nan 0.000 0.433 127 S N 0.527 116.154 115.700 -0.122 0.000 2.356 127 S HA -0.133 4.338 4.470 0.001 0.000 0.223 127 S C 1.927 176.423 174.600 -0.174 0.000 1.032 127 S CA 0.923 59.039 58.200 -0.140 0.000 1.005 127 S CB -0.242 62.870 63.200 -0.147 0.000 0.867 127 S HN 0.204 nan 8.310 nan 0.000 0.449 128 I N 2.166 122.575 120.570 -0.269 0.000 2.286 128 I HA 0.023 4.194 4.170 0.001 0.000 0.245 128 I C 2.515 178.549 176.117 -0.138 0.000 1.104 128 I CA 0.601 61.761 61.300 -0.233 0.000 1.397 128 I CB -1.453 36.346 38.000 -0.335 0.000 1.072 128 I HN 0.313 nan 8.210 nan 0.000 0.417 129 I N 1.429 121.930 120.570 -0.115 0.000 2.194 129 I HA -0.347 3.824 4.170 0.001 0.000 0.246 129 I C 2.717 178.801 176.117 -0.055 0.000 1.093 129 I CA 1.963 63.223 61.300 -0.067 0.000 1.355 129 I CB -0.373 37.602 38.000 -0.042 0.000 1.046 129 I HN 0.283 nan 8.210 nan 0.000 0.413 130 S N -0.273 115.393 115.700 -0.058 0.000 2.423 130 S HA -0.178 4.293 4.470 0.001 0.000 0.231 130 S C 2.008 176.582 174.600 -0.044 0.000 1.014 130 S CA 1.458 59.631 58.200 -0.044 0.000 0.965 130 S CB -1.027 62.148 63.200 -0.043 0.000 0.785 130 S HN 0.628 nan 8.310 nan 0.000 0.495 131 T N -0.120 114.401 114.554 -0.055 0.000 2.937 131 T HA 0.178 4.529 4.350 0.001 0.000 0.260 131 T C 1.635 176.308 174.700 -0.044 0.000 1.051 131 T CA 0.353 62.424 62.100 -0.049 0.000 1.141 131 T CB -0.619 68.215 68.868 -0.058 0.000 0.879 131 T HN 0.188 nan 8.240 nan 0.000 0.459 132 L N 2.041 123.234 121.223 -0.050 0.000 2.263 132 L HA 0.145 4.486 4.340 0.001 0.000 0.216 132 L C 1.015 177.865 176.870 -0.033 0.000 1.111 132 L CA 1.127 55.941 54.840 -0.043 0.000 0.773 132 L CB -1.214 40.816 42.059 -0.048 0.000 0.906 132 L HN 0.497 nan 8.230 nan 0.000 0.439 133 T N 0.000 114.536 114.554 -0.030 0.000 3.816 133 T HA 0.000 4.350 4.350 0.001 0.000 0.228 133 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 133 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658