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 3db5_1_A DATA FIRST_RESID 4 DATA SEQUENCE PVTFVPDTPI ESRARLSLPK QLVLRQSIXX XEVGVWTGET IPVRTCFGPL DATA SEQUENCE IGQQSHXXXX XXXXXXXVNH IWKIYHNGVL EFCIITTDEN ECNWXXFVRK DATA SEQUENCE ARNREEQNLV AYPHDGKIFF CTSQDIPPEN ELLFYYSR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.258 177.300 -0.071 0.000 1.155 4 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 4 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 5 V N 0.370 120.209 119.914 -0.125 0.000 2.644 5 V HA 0.620 4.741 4.120 0.001 0.000 0.295 5 V C 0.139 176.046 176.094 -0.312 0.000 1.053 5 V CA 0.259 62.404 62.300 -0.257 0.000 0.987 5 V CB 1.633 33.227 31.823 -0.382 0.000 1.006 5 V HN 0.935 nan 8.190 nan 0.000 0.472 6 T N 5.493 119.866 114.554 -0.302 0.000 2.859 6 T HA 0.616 4.966 4.350 0.001 0.000 0.281 6 T C -0.973 173.564 174.700 -0.272 0.000 1.005 6 T CA -0.315 61.674 62.100 -0.185 0.000 1.025 6 T CB 0.461 69.286 68.868 -0.071 0.000 0.977 6 T HN 0.330 nan 8.240 nan 0.000 0.458 7 F N 3.359 123.309 119.950 -0.001 0.000 2.436 7 F HA 0.569 5.096 4.527 0.001 0.000 0.340 7 F C 0.109 175.908 175.800 -0.001 0.000 1.113 7 F CA -0.870 57.130 58.000 -0.000 0.000 1.022 7 F CB 1.801 40.801 39.000 -0.000 0.000 1.128 7 F HN 0.208 nan 8.300 nan 0.000 0.466 8 V N 5.175 125.181 119.914 0.154 0.000 2.347 8 V HA 0.357 4.478 4.120 0.001 0.000 0.280 8 V C -1.641 174.511 176.094 0.097 0.000 1.021 8 V CA -1.339 61.017 62.300 0.094 0.000 0.847 8 V CB 0.796 32.648 31.823 0.048 0.000 0.990 8 V HN 0.613 nan 8.190 nan 0.000 0.444 9 P HA 0.396 nan 4.420 nan 0.000 0.276 9 P C -0.728 176.595 177.300 0.037 0.000 1.252 9 P CA -0.625 62.507 63.100 0.053 0.000 0.802 9 P CB 0.782 32.503 31.700 0.035 0.000 1.035 10 D N 0.023 120.440 120.400 0.029 0.000 2.378 10 D HA 0.068 4.709 4.640 0.001 0.000 0.238 10 D C 0.075 176.386 176.300 0.017 0.000 1.180 10 D CA 0.426 54.439 54.000 0.022 0.000 0.895 10 D CB -0.020 40.790 40.800 0.017 0.000 1.192 10 D HN 0.234 nan 8.370 nan 0.000 0.438 11 T N 3.014 117.576 114.554 0.014 0.000 2.829 11 T HA 0.205 4.555 4.350 0.001 0.000 0.293 11 T C -1.918 172.788 174.700 0.010 0.000 0.970 11 T CA -0.939 61.168 62.100 0.011 0.000 1.168 11 T CB 0.112 68.986 68.868 0.010 0.000 0.911 11 T HN 0.159 nan 8.240 nan 0.000 0.535 12 P HA 0.255 nan 4.420 nan 0.000 0.267 12 P C -0.160 177.147 177.300 0.011 0.000 1.200 12 P CA -0.212 62.894 63.100 0.009 0.000 0.772 12 P CB 0.160 31.864 31.700 0.008 0.000 0.855 13 I N 1.587 122.165 120.570 0.013 0.000 2.312 13 I HA 0.187 4.357 4.170 0.001 0.000 0.291 13 I C 0.737 176.866 176.117 0.021 0.000 1.031 13 I CA -0.874 60.435 61.300 0.016 0.000 1.293 13 I CB -0.408 37.601 38.000 0.015 0.000 1.403 13 I HN 0.395 nan 8.210 nan 0.000 0.484 14 E N 3.894 124.109 120.200 0.025 0.000 2.392 14 E HA 0.366 4.717 4.350 0.001 0.000 0.259 14 E C 0.757 177.386 176.600 0.047 0.000 1.108 14 E CA 0.398 56.819 56.400 0.035 0.000 0.916 14 E CB 0.830 30.551 29.700 0.035 0.000 0.989 14 E HN 0.962 nan 8.360 nan 0.000 0.432 15 S N 1.172 116.912 115.700 0.066 0.000 2.573 15 S HA -0.029 4.441 4.470 0.001 0.000 0.277 15 S C 1.121 175.772 174.600 0.084 0.000 1.346 15 S CA -0.415 57.831 58.200 0.075 0.000 1.034 15 S CB 1.348 64.611 63.200 0.105 0.000 0.879 15 S HN 0.720 nan 8.310 nan 0.000 0.528 16 R N 1.610 122.148 120.500 0.063 0.000 2.103 16 R HA -0.193 4.148 4.340 0.001 0.000 0.242 16 R C 2.220 178.582 176.300 0.103 0.000 1.142 16 R CA 1.775 57.912 56.100 0.061 0.000 0.960 16 R CB -1.200 29.116 30.300 0.027 0.000 0.858 16 R HN 0.862 nan 8.270 nan 0.000 0.439 17 A N 1.160 124.054 122.820 0.123 0.000 1.902 17 A HA -0.153 4.167 4.320 0.001 0.000 0.217 17 A C 2.241 180.051 177.584 0.377 0.000 1.181 17 A CA 1.497 53.651 52.037 0.196 0.000 0.623 17 A CB -0.436 18.609 19.000 0.076 0.000 0.818 17 A HN 0.406 nan 8.150 nan 0.000 0.443 18 R N -0.734 119.966 120.500 0.334 0.000 2.075 18 R HA 0.046 4.387 4.340 0.001 0.000 0.232 18 R C 2.029 178.414 176.300 0.142 0.000 1.126 18 R CA 1.267 57.507 56.100 0.233 0.000 0.963 18 R CB -0.444 29.936 30.300 0.133 0.000 0.858 18 R HN 0.497 nan 8.270 nan 0.000 0.435 19 L N 0.710 122.004 121.223 0.117 0.000 2.141 19 L HA -0.131 4.209 4.340 0.001 0.000 0.209 19 L C 2.449 179.370 176.870 0.085 0.000 1.094 19 L CA 1.305 56.190 54.840 0.076 0.000 0.763 19 L CB -0.414 41.682 42.059 0.061 0.000 0.908 19 L HN 0.271 nan 8.230 nan 0.000 0.437 20 S N -0.270 115.516 115.700 0.144 0.000 2.515 20 S HA -0.077 4.394 4.470 0.001 0.000 0.231 20 S C 0.878 175.567 174.600 0.147 0.000 0.987 20 S CA -0.251 58.062 58.200 0.188 0.000 0.936 20 S CB -0.559 62.803 63.200 0.270 0.000 0.766 20 S HN 0.191 nan 8.310 nan 0.000 0.528 21 L N 3.677 124.932 121.223 0.053 0.000 2.628 21 L HA 0.233 4.574 4.340 0.001 0.000 0.274 21 L C -2.394 174.261 176.870 -0.357 0.000 1.209 21 L CA -1.254 53.417 54.840 -0.282 0.000 0.930 21 L CB -0.412 41.571 42.059 -0.126 0.000 1.183 21 L HN 0.034 nan 8.230 nan 0.000 0.492 22 P HA 0.048 nan 4.420 nan 0.000 0.264 22 P C 0.379 177.545 177.300 -0.223 0.000 1.183 22 P CA 0.559 63.463 63.100 -0.327 0.000 0.763 22 P CB 0.436 31.919 31.700 -0.361 0.000 0.807 23 K N 3.453 123.788 120.400 -0.109 0.000 2.280 23 K HA -0.190 4.130 4.320 0.001 0.000 0.202 23 K C 1.547 178.109 176.600 -0.064 0.000 1.047 23 K CA 1.623 57.866 56.287 -0.074 0.000 0.942 23 K CB -1.058 31.420 32.500 -0.036 0.000 0.739 23 K HN 0.746 nan 8.250 nan 0.000 0.457 24 Q N -0.139 119.627 119.800 -0.057 0.000 2.482 24 Q HA 0.127 4.467 4.340 0.001 0.000 0.209 24 Q C 0.239 176.216 176.000 -0.038 0.000 0.961 24 Q CA 0.277 56.068 55.803 -0.021 0.000 0.945 24 Q CB -0.398 28.357 28.738 0.029 0.000 1.012 24 Q HN 0.569 nan 8.270 nan 0.000 0.515 25 L N 0.936 122.092 121.223 -0.112 0.000 2.319 25 L HA 0.657 4.998 4.340 0.001 0.000 0.267 25 L C -0.280 176.543 176.870 -0.079 0.000 1.011 25 L CA -1.433 53.336 54.840 -0.118 0.000 0.818 25 L CB 2.158 44.031 42.059 -0.310 0.000 1.316 25 L HN -0.067 nan 8.230 nan 0.000 0.432 26 V N -0.514 119.400 119.914 0.000 0.000 3.078 26 V HA 0.582 4.702 4.120 0.001 0.000 0.311 26 V C -0.818 175.315 176.094 0.065 0.000 1.138 26 V CA -0.906 61.396 62.300 0.004 0.000 1.007 26 V CB 2.131 33.948 31.823 -0.009 0.000 1.045 26 V HN 0.556 nan 8.190 nan 0.000 0.432 27 L N 3.774 124.991 121.223 -0.011 0.000 2.275 27 L HA 0.809 5.149 4.340 0.001 0.000 0.288 27 L C 0.209 177.051 176.870 -0.046 0.000 1.046 27 L CA -0.502 54.325 54.840 -0.021 0.000 0.805 27 L CB 1.155 43.098 42.059 -0.193 0.000 1.193 27 L HN 0.872 nan 8.230 nan 0.000 0.426 28 R N 2.016 122.530 120.500 0.024 0.000 2.733 28 R HA 0.312 4.652 4.340 0.001 0.000 0.272 28 R C -1.257 175.080 176.300 0.061 0.000 1.029 28 R CA -1.112 54.915 56.100 -0.121 0.000 0.888 28 R CB 1.442 31.448 30.300 -0.491 0.000 1.251 28 R HN 0.434 nan 8.270 nan 0.000 0.464 29 Q N 1.452 121.255 119.800 0.006 0.000 2.269 29 Q HA 0.014 4.354 4.340 0.001 0.000 0.300 29 Q C -0.298 175.911 176.000 0.349 0.000 1.070 29 Q CA 0.475 56.352 55.803 0.123 0.000 0.957 29 Q CB 0.699 29.466 28.738 0.049 0.000 1.131 29 Q HN 0.500 nan 8.270 nan 0.000 0.377 30 S N 3.058 118.960 115.700 0.337 0.000 2.579 30 S HA 0.124 4.594 4.470 0.001 0.000 0.275 30 S C 0.342 175.096 174.600 0.257 0.000 1.345 30 S CA -0.754 57.641 58.200 0.326 0.000 1.031 30 S CB 0.387 63.706 63.200 0.197 0.000 0.892 30 S HN 0.559 nan 8.310 nan 0.000 0.529 36 V N 0.369 120.380 119.914 0.161 0.000 2.655 36 V HA 0.715 4.836 4.120 0.001 0.000 0.300 36 V C 0.719 176.950 176.094 0.229 0.000 1.044 36 V CA 0.438 62.818 62.300 0.135 0.000 1.095 36 V CB 1.195 33.004 31.823 -0.023 0.000 0.952 36 V HN 0.118 nan 8.190 nan 0.000 0.485 37 G N 2.308 111.270 108.800 0.269 0.000 2.714 37 G HA2 0.643 4.603 3.960 0.001 0.000 0.292 37 G HA3 0.643 4.603 3.960 0.001 0.000 0.292 37 G C -1.177 173.928 174.900 0.340 0.000 1.308 37 G CA -0.899 44.381 45.100 0.300 0.000 0.964 37 G HN 0.840 nan 8.290 nan 0.000 0.484 38 V N 0.363 120.420 119.914 0.238 0.000 2.370 38 V HA 0.482 4.602 4.120 0.001 0.000 0.283 38 V C -0.973 175.174 176.094 0.089 0.000 1.023 38 V CA -0.491 61.950 62.300 0.236 0.000 0.857 38 V CB 0.661 32.654 31.823 0.284 0.000 0.985 38 V HN 0.618 nan 8.190 nan 0.000 0.443 39 W N 1.897 123.207 121.300 0.017 0.000 2.647 39 W HA 0.632 5.293 4.660 0.001 0.000 0.353 39 W C 0.557 177.069 176.519 -0.013 0.000 1.080 39 W CA -0.878 56.473 57.345 0.010 0.000 1.208 39 W CB 1.240 30.702 29.460 0.003 0.000 1.396 39 W HN 0.579 nan 8.180 nan 0.000 0.573 40 T N -1.549 113.149 114.554 0.240 0.000 2.832 40 T HA 0.409 4.760 4.350 0.001 0.000 0.296 40 T C 0.879 175.660 174.700 0.135 0.000 0.968 40 T CA -0.157 62.029 62.100 0.143 0.000 1.107 40 T CB 1.360 70.302 68.868 0.123 0.000 0.916 40 T HN 0.683 nan 8.240 nan 0.000 0.517 41 G N 1.832 110.678 108.800 0.076 0.000 2.939 41 G HA2 0.352 4.312 3.960 0.001 0.000 0.210 41 G HA3 0.352 4.312 3.960 0.001 0.000 0.210 41 G C 0.253 175.180 174.900 0.046 0.000 1.160 41 G CA -0.040 45.090 45.100 0.050 0.000 0.770 41 G HN 1.015 nan 8.290 nan 0.000 0.543 42 E N -1.765 118.469 120.200 0.057 0.000 2.439 42 E HA 0.285 4.636 4.350 0.001 0.000 0.279 42 E C -1.442 175.197 176.600 0.065 0.000 1.077 42 E CA -0.887 55.544 56.400 0.052 0.000 0.849 42 E CB -0.021 29.703 29.700 0.040 0.000 1.408 42 E HN -0.145 nan 8.360 nan 0.000 0.457 43 T N 1.487 116.075 114.554 0.057 0.000 2.888 43 T HA 0.208 4.558 4.350 0.001 0.000 0.301 43 T C 0.082 174.827 174.700 0.075 0.000 1.001 43 T CA -0.034 62.103 62.100 0.063 0.000 1.147 43 T CB -0.036 68.862 68.868 0.049 0.000 0.931 43 T HN 0.228 nan 8.240 nan 0.000 0.541 44 I N 6.217 126.844 120.570 0.094 0.000 2.328 44 I HA 0.304 4.474 4.170 0.001 0.000 0.287 44 I C -2.249 173.920 176.117 0.087 0.000 1.012 44 I CA -3.425 57.945 61.300 0.117 0.000 1.195 44 I CB 0.734 38.853 38.000 0.198 0.000 1.350 44 I HN 0.290 nan 8.210 nan 0.000 0.464 45 P HA 0.028 nan 4.420 nan 0.000 0.269 45 P C 0.292 177.615 177.300 0.038 0.000 1.209 45 P CA -0.163 62.960 63.100 0.038 0.000 0.776 45 P CB 0.787 32.498 31.700 0.019 0.000 0.876 46 V N 5.016 124.951 119.914 0.035 0.000 3.098 46 V HA -0.157 3.964 4.120 0.001 0.000 0.298 46 V C 1.061 177.162 176.094 0.013 0.000 1.200 46 V CA 0.557 62.876 62.300 0.032 0.000 1.321 46 V CB -0.816 31.022 31.823 0.025 0.000 0.947 46 V HN 0.630 nan 8.190 nan 0.000 0.513 47 R N 1.772 122.280 120.500 0.013 0.000 3.516 47 R HA -0.137 4.203 4.340 0.001 0.000 0.271 47 R C 0.076 176.350 176.300 -0.043 0.000 1.098 47 R CA 0.933 57.027 56.100 -0.010 0.000 0.732 47 R CB -2.175 28.113 30.300 -0.019 0.000 1.152 47 R HN 0.865 nan 8.270 nan 0.000 0.455 48 T N 0.016 114.533 114.554 -0.062 0.000 2.767 48 T HA 0.340 4.690 4.350 0.001 0.000 0.288 48 T C -0.019 174.494 174.700 -0.312 0.000 0.963 48 T CA -0.360 61.625 62.100 -0.192 0.000 1.019 48 T CB 1.379 70.122 68.868 -0.208 0.000 0.923 48 T HN 0.329 nan 8.240 nan 0.000 0.468 49 C N 5.611 124.716 119.300 -0.325 0.000 2.382 49 C HA 0.814 5.274 4.460 0.001 0.000 0.327 49 C C -1.069 173.760 174.990 -0.268 0.000 1.250 49 C CA -0.933 57.973 59.018 -0.185 0.000 1.707 49 C CB -1.032 26.691 27.740 -0.028 0.000 2.272 49 C HN 0.790 nan 8.230 nan 0.000 0.506 50 F N 3.955 124.075 119.950 0.284 0.000 2.522 50 F HA 0.866 5.394 4.527 0.001 0.000 0.324 50 F C 0.839 176.684 175.800 0.075 0.000 1.077 50 F CA 0.641 58.804 58.000 0.272 0.000 0.944 50 F CB 1.972 41.234 39.000 0.437 0.000 1.175 50 F HN 1.079 nan 8.300 nan 0.000 0.468 51 G N 1.880 110.775 108.800 0.159 0.000 2.361 51 G HA2 0.287 4.247 3.960 0.001 0.000 0.331 51 G HA3 0.287 4.247 3.960 0.001 0.000 0.331 51 G C -3.313 171.469 174.900 -0.196 0.000 1.324 51 G CA -1.210 43.690 45.100 -0.333 0.000 0.984 51 G HN 0.474 nan 8.290 nan 0.000 0.586 52 P HA 0.531 nan 4.420 nan 0.000 0.276 52 P C -0.006 176.819 177.300 -0.791 0.000 1.244 52 P CA -0.649 61.788 63.100 -1.104 0.000 0.801 52 P CB 1.257 32.410 31.700 -0.912 0.000 1.006 53 L N 1.899 122.549 121.223 -0.955 0.000 2.559 53 L HA 0.055 4.395 4.340 0.001 0.000 0.282 53 L C -0.242 176.291 176.870 -0.561 0.000 1.232 53 L CA 0.772 55.099 54.840 -0.855 0.000 0.885 53 L CB -0.563 40.875 42.059 -1.036 0.000 1.131 53 L HN 0.193 nan 8.230 nan 0.000 0.498 54 I N 5.428 125.723 120.570 -0.458 0.000 2.378 54 I HA 0.671 4.841 4.170 0.001 0.000 0.291 54 I C 0.570 176.535 176.117 -0.254 0.000 0.992 54 I CA -0.199 60.925 61.300 -0.295 0.000 1.154 54 I CB 1.371 39.237 38.000 -0.223 0.000 1.315 54 I HN 0.791 nan 8.210 nan 0.000 0.448 55 G N 4.326 113.020 108.800 -0.177 0.000 2.749 55 G HA2 0.383 4.343 3.960 0.001 0.000 0.300 55 G HA3 0.383 4.343 3.960 0.001 0.000 0.300 55 G C -1.543 173.314 174.900 -0.071 0.000 1.352 55 G CA -0.628 44.402 45.100 -0.116 0.000 0.789 55 G HN 0.486 nan 8.290 nan 0.000 0.509 56 Q N 0.930 120.709 119.800 -0.036 0.000 2.307 56 Q HA 0.182 4.522 4.340 0.001 0.000 0.261 56 Q C -0.302 175.700 176.000 0.003 0.000 1.051 56 Q CA 0.186 55.973 55.803 -0.025 0.000 0.911 56 Q CB 0.966 29.697 28.738 -0.013 0.000 1.227 56 Q HN 0.365 nan 8.270 nan 0.000 0.418 57 Q N 1.659 121.436 119.800 -0.039 0.000 2.286 57 Q HA 0.248 4.588 4.340 0.001 0.000 0.257 57 Q C -0.399 175.589 176.000 -0.020 0.000 0.941 57 Q CA -0.159 55.620 55.803 -0.039 0.000 0.912 57 Q CB 1.222 29.798 28.738 -0.270 0.000 1.192 57 Q HN 0.611 nan 8.270 nan 0.000 0.410 58 S N -0.064 115.677 115.700 0.069 0.000 2.733 58 S HA 0.550 5.021 4.470 0.001 0.000 0.294 58 S C -0.210 174.451 174.600 0.101 0.000 1.149 58 S CA -0.698 57.531 58.200 0.049 0.000 1.034 58 S CB 0.673 63.899 63.200 0.043 0.000 1.015 58 S HN 0.731 nan 8.310 nan 0.000 0.486 72 N N 2.354 120.932 118.700 -0.203 0.000 2.967 72 N HA -0.154 4.587 4.740 0.001 0.000 0.218 72 N C 0.322 175.464 175.510 -0.612 0.000 0.870 72 N CA 1.976 54.776 53.050 -0.417 0.000 1.030 72 N CB -0.842 37.352 38.487 -0.487 0.000 1.027 72 N HN 1.071 nan 8.380 nan 0.000 0.603 73 H N -0.330 118.729 119.070 -0.018 0.000 2.471 73 H HA 0.532 5.088 4.556 0.001 0.000 0.234 73 H C -0.047 175.285 175.328 0.007 0.000 1.388 73 H CA -0.092 55.968 56.048 0.020 0.000 1.198 73 H CB 0.166 29.965 29.762 0.061 0.000 1.714 73 H HN 0.189 nan 8.280 nan 0.000 0.536 74 I N 0.544 121.050 120.570 -0.106 0.000 2.548 74 I HA 0.200 4.371 4.170 0.001 0.000 0.287 74 I C -1.163 174.795 176.117 -0.264 0.000 1.103 74 I CA -0.702 60.562 61.300 -0.059 0.000 1.049 74 I CB 1.839 39.815 38.000 -0.039 0.000 1.232 74 I HN 0.031 nan 8.210 nan 0.000 0.429 75 W N 5.125 126.429 121.300 0.006 0.000 2.573 75 W HA 0.560 5.220 4.660 0.000 0.000 0.326 75 W C -0.265 176.207 176.519 -0.077 0.000 1.049 75 W CA -0.670 56.664 57.345 -0.018 0.000 1.220 75 W CB 1.316 30.750 29.460 -0.042 0.000 1.373 75 W HN 0.130 nan 8.180 nan 0.000 0.507 76 K N 3.482 123.935 120.400 0.088 0.000 2.213 76 K HA 0.460 4.780 4.320 0.001 0.000 0.270 76 K C -0.692 175.842 176.600 -0.111 0.000 1.002 76 K CA -0.763 55.486 56.287 -0.064 0.000 0.868 76 K CB 1.283 33.772 32.500 -0.019 0.000 1.093 76 K HN 0.209 nan 8.250 nan 0.000 0.454 77 I N 4.358 124.682 120.570 -0.410 0.000 2.355 77 I HA 0.220 4.390 4.170 0.001 0.000 0.288 77 I C -0.494 175.359 176.117 -0.439 0.000 0.999 77 I CA -0.733 60.284 61.300 -0.471 0.000 1.163 77 I CB 0.314 37.664 38.000 -1.083 0.000 1.316 77 I HN 0.495 nan 8.210 nan 0.000 0.454 78 Y N 5.014 125.226 120.300 -0.147 0.000 2.352 78 Y HA 0.414 4.965 4.550 0.001 0.000 0.326 78 Y C 0.488 176.418 175.900 0.050 0.000 1.166 78 Y CA -0.146 57.926 58.100 -0.047 0.000 1.182 78 Y CB 1.098 39.546 38.460 -0.020 0.000 1.216 78 Y HN 0.480 nan 8.280 nan 0.000 0.474 79 H N 3.403 122.527 119.070 0.090 0.000 2.966 79 H HA 0.202 4.758 4.556 0.001 0.000 0.347 79 H C -0.536 174.835 175.328 0.072 0.000 1.048 79 H CA -0.807 55.281 56.048 0.066 0.000 1.295 79 H CB 0.792 30.580 29.762 0.042 0.000 1.744 79 H HN 0.812 nan 8.280 nan 0.000 0.513 80 N N 3.351 122.081 118.700 0.051 0.000 2.701 80 N HA -0.207 4.533 4.740 0.001 0.000 0.250 80 N C 0.932 176.443 175.510 0.002 0.000 1.046 80 N CA 1.642 54.661 53.050 -0.052 0.000 0.733 80 N CB -1.172 37.175 38.487 -0.233 0.000 0.973 80 N HN 1.061 nan 8.380 nan 0.000 0.541 81 G N -2.323 106.530 108.800 0.088 0.000 2.132 81 G HA2 -0.217 3.744 3.960 0.001 0.000 0.234 81 G HA3 -0.217 3.744 3.960 0.001 0.000 0.234 81 G C -0.134 174.871 174.900 0.174 0.000 0.989 81 G CA 0.336 45.500 45.100 0.107 0.000 0.676 81 G HN 0.942 nan 8.290 nan 0.000 0.522 82 V N 0.261 120.286 119.914 0.184 0.000 2.735 82 V HA 0.805 4.925 4.120 0.001 0.000 0.310 82 V C 0.101 176.180 176.094 -0.025 0.000 1.061 82 V CA -1.125 61.238 62.300 0.106 0.000 0.913 82 V CB 1.732 33.566 31.823 0.020 0.000 1.005 82 V HN 0.942 nan 8.190 nan 0.000 0.428 83 L N 5.855 126.911 121.223 -0.279 0.000 2.407 83 L HA 0.410 4.751 4.340 0.001 0.000 0.282 83 L C 1.171 177.859 176.870 -0.305 0.000 1.110 83 L CA 0.871 55.287 54.840 -0.707 0.000 0.863 83 L CB 0.386 42.022 42.059 -0.705 0.000 1.207 83 L HN 0.824 nan 8.230 nan 0.000 0.454 84 E N 5.074 125.120 120.200 -0.255 0.000 2.086 84 E HA 0.044 4.395 4.350 0.001 0.000 0.190 84 E C -0.430 176.238 176.600 0.113 0.000 0.975 84 E CA 0.942 57.333 56.400 -0.015 0.000 0.813 84 E CB 0.208 29.980 29.700 0.119 0.000 0.768 84 E HN 0.640 nan 8.360 nan 0.000 0.457 85 F N -2.275 117.609 119.950 -0.109 0.000 2.770 85 F HA 0.425 4.953 4.527 0.001 0.000 0.313 85 F C -1.312 174.444 175.800 -0.074 0.000 1.154 85 F CA -1.611 56.342 58.000 -0.078 0.000 0.923 85 F CB 0.760 39.730 39.000 -0.050 0.000 1.301 85 F HN -0.329 nan 8.300 nan 0.000 0.449 86 C N 2.148 121.531 119.300 0.138 0.000 2.391 86 C HA 0.780 5.241 4.460 0.001 0.000 0.339 86 C C 0.070 175.208 174.990 0.246 0.000 1.205 86 C CA -0.685 58.391 59.018 0.097 0.000 1.937 86 C CB 0.985 28.759 27.740 0.057 0.000 2.341 86 C HN 0.658 nan 8.230 nan 0.000 0.516 87 I N 3.656 124.362 120.570 0.226 0.000 2.354 87 I HA 0.446 4.617 4.170 0.001 0.000 0.292 87 I C -0.196 176.061 176.117 0.232 0.000 0.989 87 I CA -0.246 61.186 61.300 0.220 0.000 1.188 87 I CB 1.095 39.193 38.000 0.164 0.000 1.342 87 I HN 0.604 nan 8.210 nan 0.000 0.457 88 I N 4.391 125.052 120.570 0.151 0.000 2.441 88 I HA 0.503 4.674 4.170 0.001 0.000 0.295 88 I C 0.224 176.409 176.117 0.114 0.000 0.994 88 I CA 0.185 61.576 61.300 0.151 0.000 1.144 88 I CB 2.036 40.096 38.000 0.099 0.000 1.314 88 I HN 0.590 nan 8.210 nan 0.000 0.445 89 T N 0.890 115.540 114.554 0.160 0.000 3.444 89 T HA 0.273 4.623 4.350 0.001 0.000 0.265 89 T C 0.375 175.038 174.700 -0.062 0.000 1.537 89 T CA -0.080 62.057 62.100 0.062 0.000 1.530 89 T CB 0.096 69.053 68.868 0.149 0.000 0.958 89 T HN 0.810 nan 8.240 nan 0.000 0.684 90 T N -0.016 114.483 114.554 -0.091 0.000 2.964 90 T HA 0.180 4.530 4.350 0.001 0.000 0.249 90 T C -0.099 174.524 174.700 -0.128 0.000 1.000 90 T CA 0.029 62.030 62.100 -0.164 0.000 0.992 90 T CB 0.134 68.955 68.868 -0.079 0.000 1.087 90 T HN 0.462 nan 8.240 nan 0.000 0.489 91 D N 1.555 121.898 120.400 -0.095 0.000 2.392 91 D HA 0.243 4.883 4.640 0.001 0.000 0.228 91 D C 0.861 177.113 176.300 -0.081 0.000 1.074 91 D CA -0.201 53.760 54.000 -0.065 0.000 0.838 91 D CB 1.469 42.243 40.800 -0.042 0.000 1.067 91 D HN 0.290 nan 8.370 nan 0.000 0.511 92 E N 2.064 122.233 120.200 -0.052 0.000 2.331 92 E HA -0.145 4.206 4.350 0.001 0.000 0.199 92 E C 0.816 177.414 176.600 -0.004 0.000 1.008 92 E CA 0.625 57.012 56.400 -0.022 0.000 0.843 92 E CB 0.300 30.058 29.700 0.097 0.000 0.761 92 E HN 0.463 nan 8.360 nan 0.000 0.507 93 N N 0.342 119.036 118.700 -0.010 0.000 2.422 93 N HA -0.043 4.698 4.740 0.001 0.000 0.181 93 N C 1.053 176.547 175.510 -0.025 0.000 1.080 93 N CA 0.498 53.544 53.050 -0.006 0.000 0.893 93 N CB 0.445 38.931 38.487 -0.002 0.000 0.973 93 N HN 0.129 nan 8.380 nan 0.000 0.456 94 E N -0.014 120.159 120.200 -0.045 0.000 2.526 94 E HA 0.164 4.514 4.350 0.001 0.000 0.208 94 E C -0.024 176.526 176.600 -0.084 0.000 0.997 94 E CA 0.011 56.376 56.400 -0.057 0.000 0.961 94 E CB 0.692 30.360 29.700 -0.052 0.000 1.030 94 E HN 0.174 nan 8.360 nan 0.000 0.483 95 C N 1.673 120.911 119.300 -0.103 0.000 2.848 95 C HA 0.415 4.875 4.460 0.001 0.000 0.317 95 C C 0.415 175.321 174.990 -0.139 0.000 1.260 95 C CA -1.323 57.602 59.018 -0.156 0.000 1.656 95 C CB 1.304 28.916 27.740 -0.212 0.000 2.174 95 C HN 0.362 nan 8.230 nan 0.000 0.479 96 N N 0.806 119.389 118.700 -0.195 0.000 2.405 96 N HA 0.251 4.992 4.740 0.001 0.000 0.269 96 N C 0.184 175.589 175.510 -0.175 0.000 1.249 96 N CA -0.558 52.408 53.050 -0.139 0.000 0.974 96 N CB 0.173 38.544 38.487 -0.193 0.000 1.204 96 N HN 0.951 nan 8.380 nan 0.000 0.565 101 V N 4.276 124.431 119.914 0.402 0.000 2.470 101 V HA 0.315 4.436 4.120 0.001 0.000 0.276 101 V C 0.552 176.873 176.094 0.379 0.000 1.040 101 V CA -0.463 62.052 62.300 0.359 0.000 1.008 101 V CB 0.330 32.355 31.823 0.336 0.000 0.990 101 V HN -0.003 nan 8.190 nan 0.000 0.477 102 R N 3.412 124.055 120.500 0.237 0.000 2.528 102 R HA 0.391 4.731 4.340 0.001 0.000 0.271 102 R C 0.043 176.284 176.300 -0.098 0.000 1.056 102 R CA -0.817 55.365 56.100 0.138 0.000 1.117 102 R CB 0.514 30.855 30.300 0.068 0.000 1.085 102 R HN 0.628 nan 8.270 nan 0.000 0.530 103 K N 1.142 121.320 120.400 -0.369 0.000 2.297 103 K HA 0.316 4.636 4.320 0.001 0.000 0.286 103 K C -0.412 175.915 176.600 -0.456 0.000 1.053 103 K CA -0.237 55.493 56.287 -0.928 0.000 0.940 103 K CB 0.897 32.899 32.500 -0.831 0.000 1.019 103 K HN 0.687 nan 8.250 nan 0.000 0.475 104 A N 4.241 126.814 122.820 -0.412 0.000 2.561 104 A HA 0.001 4.322 4.320 0.001 0.000 0.234 104 A C 0.530 178.013 177.584 -0.168 0.000 1.055 104 A CA 0.234 52.141 52.037 -0.217 0.000 0.756 104 A CB 0.222 19.127 19.000 -0.160 0.000 0.986 104 A HN 1.001 nan 8.150 nan 0.000 0.505 105 R N 0.653 121.075 120.500 -0.130 0.000 2.300 105 R HA 0.068 4.408 4.340 0.001 0.000 0.199 105 R C -0.361 175.870 176.300 -0.114 0.000 0.920 105 R CA 0.912 56.950 56.100 -0.104 0.000 1.046 105 R CB -0.072 30.184 30.300 -0.073 0.000 0.984 105 R HN 0.962 nan 8.270 nan 0.000 0.493 106 N N -2.206 116.416 118.700 -0.131 0.000 3.046 106 N HA 0.139 4.880 4.740 0.001 0.000 0.243 106 N C -0.365 175.059 175.510 -0.143 0.000 1.452 106 N CA -0.952 52.017 53.050 -0.135 0.000 0.882 106 N CB 0.766 39.198 38.487 -0.091 0.000 1.425 106 N HN -0.340 nan 8.380 nan 0.000 0.517 107 R N -0.394 120.023 120.500 -0.138 0.000 2.148 107 R HA -0.041 4.299 4.340 0.001 0.000 0.227 107 R C 0.885 177.143 176.300 -0.069 0.000 1.103 107 R CA 1.277 57.309 56.100 -0.113 0.000 0.983 107 R CB -0.184 30.055 30.300 -0.102 0.000 0.874 107 R HN 0.665 nan 8.270 nan 0.000 0.451 108 E N 1.002 121.165 120.200 -0.060 0.000 2.051 108 E HA -0.243 4.107 4.350 0.001 0.000 0.192 108 E C 1.541 178.116 176.600 -0.042 0.000 0.991 108 E CA 1.214 57.589 56.400 -0.042 0.000 0.799 108 E CB -0.340 29.338 29.700 -0.036 0.000 0.748 108 E HN 0.426 nan 8.360 nan 0.000 0.449 109 E N 1.020 121.186 120.200 -0.057 0.000 2.204 109 E HA -0.116 4.235 4.350 0.001 0.000 0.194 109 E C 1.073 177.632 176.600 -0.068 0.000 0.989 109 E CA 0.111 56.471 56.400 -0.066 0.000 0.824 109 E CB 0.138 29.789 29.700 -0.082 0.000 0.756 109 E HN 0.266 nan 8.360 nan 0.000 0.477 110 Q N 1.152 120.916 119.800 -0.061 0.000 2.313 110 Q HA -0.024 4.316 4.340 0.001 0.000 0.266 110 Q C -0.341 175.655 176.000 -0.007 0.000 0.989 110 Q CA 0.451 56.228 55.803 -0.042 0.000 0.890 110 Q CB 0.610 29.327 28.738 -0.034 0.000 1.200 110 Q HN 0.133 nan 8.270 nan 0.000 0.396 111 N N 3.822 122.529 118.700 0.010 0.000 2.082 111 N HA 0.208 4.948 4.740 0.001 0.000 0.228 111 N C -0.907 174.660 175.510 0.095 0.000 1.341 111 N CA -0.142 52.935 53.050 0.045 0.000 0.873 111 N CB 0.502 39.008 38.487 0.031 0.000 1.137 111 N HN 0.438 nan 8.380 nan 0.000 0.505 112 L N 0.622 121.905 121.223 0.099 0.000 2.386 112 L HA 0.631 4.971 4.340 0.001 0.000 0.271 112 L C -0.912 176.052 176.870 0.157 0.000 0.993 112 L CA -1.365 53.564 54.840 0.149 0.000 0.819 112 L CB 2.760 44.877 42.059 0.097 0.000 1.294 112 L HN -0.131 nan 8.230 nan 0.000 0.414 113 V N 2.495 122.547 119.914 0.230 0.000 2.435 113 V HA 0.821 4.941 4.120 0.001 0.000 0.290 113 V C -0.137 176.198 176.094 0.402 0.000 1.030 113 V CA -0.213 62.261 62.300 0.290 0.000 0.881 113 V CB 1.596 33.582 31.823 0.271 0.000 0.983 113 V HN 0.841 nan 8.190 nan 0.000 0.445 114 A N 7.135 130.174 122.820 0.366 0.000 2.288 114 A HA 0.893 5.213 4.320 0.001 0.000 0.320 114 A C -1.121 176.752 177.584 0.482 0.000 1.217 114 A CA -0.464 51.807 52.037 0.391 0.000 0.840 114 A CB 0.730 19.847 19.000 0.195 0.000 1.179 114 A HN 1.482 nan 8.150 nan 0.000 0.504 115 Y N 0.883 121.378 120.300 0.324 0.000 2.544 115 Y HA 0.767 5.317 4.550 0.001 0.000 0.342 115 Y C -3.166 172.888 175.900 0.257 0.000 1.062 115 Y CA -3.030 55.235 58.100 0.274 0.000 1.023 115 Y CB 1.388 39.980 38.460 0.221 0.000 1.308 115 Y HN 0.423 nan 8.280 nan 0.000 0.457 116 P HA 0.148 nan 4.420 nan 0.000 0.280 116 P C -1.249 176.283 177.300 0.388 0.000 1.244 116 P CA 0.567 63.794 63.100 0.211 0.000 0.784 116 P CB 1.041 32.844 31.700 0.172 0.000 0.913 117 H N 2.899 122.131 119.070 0.270 0.000 2.934 117 H HA 0.122 4.678 4.556 0.000 0.000 0.340 117 H C -0.602 174.848 175.328 0.202 0.000 1.008 117 H CA -0.245 55.951 56.048 0.248 0.000 1.317 117 H CB 0.931 30.826 29.762 0.222 0.000 1.670 117 H HN 0.363 nan 8.280 nan 0.000 0.516 118 D N 3.883 124.074 120.400 -0.349 0.000 2.746 118 D HA -0.146 4.495 4.640 0.001 0.000 0.236 118 D C 1.079 177.332 176.300 -0.079 0.000 1.129 118 D CA 1.685 55.537 54.000 -0.246 0.000 0.691 118 D CB -1.480 39.182 40.800 -0.230 0.000 1.077 118 D HN 1.098 nan 8.370 nan 0.000 0.432 119 G N -0.396 108.369 108.800 -0.059 0.000 2.225 119 G HA2 -0.352 3.608 3.960 0.001 0.000 0.267 119 G HA3 -0.352 3.608 3.960 0.001 0.000 0.267 119 G C 0.211 175.109 174.900 -0.002 0.000 1.024 119 G CA 1.041 46.118 45.100 -0.039 0.000 0.784 119 G HN 0.501 nan 8.290 nan 0.000 0.507 120 K N -0.698 119.700 120.400 -0.004 0.000 2.482 120 K HA 0.648 4.969 4.320 0.001 0.000 0.257 120 K C -0.475 175.978 176.600 -0.246 0.000 0.969 120 K CA -1.153 55.045 56.287 -0.149 0.000 0.842 120 K CB 2.050 34.422 32.500 -0.213 0.000 1.359 120 K HN -0.001 nan 8.250 nan 0.000 0.441 121 I N 2.083 122.328 120.570 -0.540 0.000 2.359 121 I HA 0.406 4.576 4.170 0.001 0.000 0.294 121 I C -0.461 175.069 176.117 -0.979 0.000 0.987 121 I CA -0.415 60.520 61.300 -0.608 0.000 1.225 121 I CB 0.283 37.825 38.000 -0.764 0.000 1.366 121 I HN 0.465 nan 8.210 nan 0.000 0.466 122 F N 5.182 124.710 119.950 -0.704 0.000 2.577 122 F HA 0.555 5.082 4.527 0.001 0.000 0.318 122 F C -0.301 175.254 175.800 -0.409 0.000 1.065 122 F CA -0.588 57.013 58.000 -0.666 0.000 0.929 122 F CB 2.017 40.633 39.000 -0.639 0.000 1.237 122 F HN 0.158 nan 8.300 nan 0.000 0.468 123 F N 1.618 121.563 119.950 -0.007 0.000 2.507 123 F HA 0.547 5.074 4.527 0.001 0.000 0.325 123 F C -0.431 175.560 175.800 0.318 0.000 1.116 123 F CA -0.966 57.116 58.000 0.137 0.000 0.930 123 F CB 1.841 40.946 39.000 0.175 0.000 1.146 123 F HN 0.382 nan 8.300 nan 0.000 0.447 124 C N 3.062 122.686 119.300 0.539 0.000 2.547 124 C HA 0.575 5.035 4.460 0.001 0.000 0.313 124 C C 0.097 175.257 174.990 0.284 0.000 1.191 124 C CA -0.440 58.799 59.018 0.369 0.000 1.474 124 C CB 0.975 28.936 27.740 0.369 0.000 2.081 124 C HN 0.935 nan 8.230 nan 0.000 0.476 125 T N 3.291 117.970 114.554 0.209 0.000 2.888 125 T HA 0.149 4.499 4.350 0.001 0.000 0.301 125 T C 0.950 175.722 174.700 0.120 0.000 1.001 125 T CA 0.059 62.266 62.100 0.179 0.000 1.147 125 T CB 1.126 70.091 68.868 0.161 0.000 0.931 125 T HN 0.712 nan 8.240 nan 0.000 0.541 126 S N 2.754 118.520 115.700 0.110 0.000 2.489 126 S HA 0.045 4.515 4.470 0.001 0.000 0.228 126 S C 0.783 175.416 174.600 0.054 0.000 0.995 126 S CA 0.205 58.450 58.200 0.076 0.000 0.934 126 S CB -0.298 62.946 63.200 0.073 0.000 0.771 126 S HN 0.934 nan 8.310 nan 0.000 0.522 127 Q N -0.412 119.423 119.800 0.058 0.000 2.756 127 Q HA 0.296 4.637 4.340 0.001 0.000 0.295 127 Q C -2.259 173.773 176.000 0.053 0.000 0.903 127 Q CA -0.995 54.835 55.803 0.045 0.000 0.768 127 Q CB 0.326 29.086 28.738 0.037 0.000 1.472 127 Q HN -0.133 nan 8.270 nan 0.000 0.416 128 D N 1.395 121.822 120.400 0.044 0.000 2.493 128 D HA 0.255 4.896 4.640 0.001 0.000 0.240 128 D C -0.344 175.990 176.300 0.056 0.000 1.142 128 D CA 0.691 54.721 54.000 0.049 0.000 0.872 128 D CB 0.499 41.322 40.800 0.038 0.000 1.173 128 D HN 0.331 nan 8.370 nan 0.000 0.467 129 I N 4.245 124.857 120.570 0.070 0.000 2.382 129 I HA 0.213 4.384 4.170 0.001 0.000 0.285 129 I C -2.216 173.943 176.117 0.070 0.000 1.007 129 I CA -2.111 59.230 61.300 0.070 0.000 1.142 129 I CB 1.906 39.959 38.000 0.089 0.000 1.289 129 I HN -0.005 nan 8.210 nan 0.000 0.453 130 P HA 0.167 nan 4.420 nan 0.000 0.272 130 P C -2.531 174.817 177.300 0.080 0.000 1.254 130 P CA -1.067 62.071 63.100 0.063 0.000 0.795 130 P CB -0.291 31.442 31.700 0.056 0.000 1.022 131 P HA 0.073 nan 4.420 nan 0.000 0.269 131 P C -0.385 176.990 177.300 0.125 0.000 1.215 131 P CA 0.507 63.662 63.100 0.091 0.000 0.780 131 P CB -0.009 31.730 31.700 0.065 0.000 0.898 132 E N -1.259 119.046 120.200 0.175 0.000 2.868 132 E HA -0.205 4.145 4.350 0.001 0.000 0.278 132 E C -0.470 176.395 176.600 0.442 0.000 1.009 132 E CA 0.735 57.299 56.400 0.272 0.000 0.856 132 E CB -1.969 27.823 29.700 0.152 0.000 1.428 132 E HN 0.517 nan 8.360 nan 0.000 0.423 133 N N 0.480 119.372 118.700 0.321 0.000 2.370 133 N HA 0.248 4.988 4.740 0.001 0.000 0.303 133 N C -0.483 174.922 175.510 -0.175 0.000 1.103 133 N CA -0.612 52.509 53.050 0.119 0.000 0.848 133 N CB 1.390 39.897 38.487 0.033 0.000 1.235 133 N HN 0.115 nan 8.380 nan 0.000 0.496 134 E N 1.956 121.659 120.200 -0.828 0.000 2.283 134 E HA 0.206 4.557 4.350 0.001 0.000 0.278 134 E C -0.581 175.723 176.600 -0.493 0.000 1.027 134 E CA -0.522 55.143 56.400 -1.225 0.000 0.843 134 E CB 0.812 29.546 29.700 -1.610 0.000 1.062 134 E HN 0.356 nan 8.360 nan 0.000 0.401 135 L N 5.828 126.862 121.223 -0.315 0.000 2.360 135 L HA 0.260 4.600 4.340 0.001 0.000 0.276 135 L C -0.407 176.400 176.870 -0.105 0.000 1.121 135 L CA -0.120 54.658 54.840 -0.103 0.000 0.845 135 L CB 0.202 42.277 42.059 0.027 0.000 1.143 135 L HN 0.489 nan 8.230 nan 0.000 0.452 136 L N 5.234 126.406 121.223 -0.085 0.000 2.441 136 L HA 0.419 4.759 4.340 0.001 0.000 0.270 136 L C -0.462 176.352 176.870 -0.093 0.000 0.973 136 L CA -0.557 54.214 54.840 -0.115 0.000 0.842 136 L CB 1.749 43.714 42.059 -0.156 0.000 1.239 136 L HN 0.410 nan 8.230 nan 0.000 0.406 137 F N 2.060 121.889 119.950 -0.201 0.000 2.399 137 F HA 0.723 5.251 4.527 0.001 0.000 0.328 137 F C -1.131 174.574 175.800 -0.158 0.000 1.084 137 F CA -0.672 57.166 58.000 -0.270 0.000 1.053 137 F CB 0.954 39.594 39.000 -0.600 0.000 1.209 137 F HN 0.295 nan 8.300 nan 0.000 0.502 138 Y N 1.806 122.059 120.300 -0.079 0.000 2.581 138 Y HA 0.461 5.012 4.550 0.001 0.000 0.345 138 Y C -1.111 174.848 175.900 0.099 0.000 1.036 138 Y CA -1.496 56.522 58.100 -0.137 0.000 1.042 138 Y CB 1.599 39.991 38.460 -0.113 0.000 1.289 138 Y HN 0.649 nan 8.280 nan 0.000 0.471 139 Y N 1.865 122.032 120.300 -0.221 0.000 2.497 139 Y HA 0.156 4.707 4.550 0.001 0.000 0.334 139 Y C 1.062 177.098 175.900 0.227 0.000 1.199 139 Y CA 0.078 58.200 58.100 0.036 0.000 1.425 139 Y CB 0.553 38.918 38.460 -0.158 0.000 1.291 139 Y HN 0.581 nan 8.280 nan 0.000 0.562 140 S N 1.808 117.750 115.700 0.403 0.000 2.587 140 S HA 0.453 4.924 4.470 0.001 0.000 0.260 140 S C 0.692 175.447 174.600 0.259 0.000 1.353 140 S CA -0.657 57.723 58.200 0.300 0.000 0.995 140 S CB 0.393 63.741 63.200 0.247 0.000 0.912 140 S HN 0.915 nan 8.310 nan 0.000 0.568 141 R N 0.000 120.609 120.500 0.181 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.181 56.100 0.136 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535