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 2o90_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIVFIEQLS VITTIGVYDW EQTIEQKLVF DIEMAWDNRK AAKSDDVADC DATA SEQUENCE LSYADIAETV VSHVEGARFA LVERVAEEVA ELLLARFNSP WVRIKLSKPG DATA SEQUENCE AVARAANVGV IIERG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 D N 0.552 120.987 120.400 0.058 0.000 2.569 2 D HA 0.824 5.463 4.640 -0.002 0.000 0.266 2 D C -0.867 175.527 176.300 0.156 0.000 1.164 2 D CA -0.269 53.789 54.000 0.098 0.000 1.071 2 D CB 1.927 42.803 40.800 0.128 0.000 1.183 2 D HN 0.537 nan 8.370 nan 0.000 0.613 3 I N 0.482 121.162 120.570 0.182 0.000 2.545 3 I HA 0.261 4.430 4.170 -0.002 0.000 0.292 3 I C -0.653 175.609 176.117 0.242 0.000 1.040 3 I CA -0.971 60.475 61.300 0.245 0.000 1.068 3 I CB 2.296 40.448 38.000 0.253 0.000 1.251 3 I HN -0.117 nan 8.210 nan 0.000 0.424 4 V N 6.254 126.288 119.914 0.200 0.000 2.435 4 V HA 0.471 4.590 4.120 -0.002 0.000 0.290 4 V C -0.497 175.685 176.094 0.145 0.000 1.030 4 V CA -0.521 61.836 62.300 0.095 0.000 0.881 4 V CB 1.240 33.029 31.823 -0.057 0.000 0.983 4 V HN 0.560 nan 8.190 nan 0.000 0.445 5 F N 4.133 124.099 119.950 0.026 0.000 2.593 5 F HA 0.908 5.434 4.527 -0.002 0.000 0.320 5 F C -0.949 174.824 175.800 -0.045 0.000 1.060 5 F CA -1.442 56.561 58.000 0.005 0.000 0.940 5 F CB 1.563 40.576 39.000 0.021 0.000 1.268 5 F HN 0.266 nan 8.300 nan 0.000 0.475 6 I N 1.629 122.283 120.570 0.141 0.000 2.533 6 I HA 0.362 4.531 4.170 -0.002 0.000 0.290 6 I C -1.170 175.076 176.117 0.214 0.000 1.056 6 I CA -0.619 60.714 61.300 0.055 0.000 1.057 6 I CB 2.244 40.231 38.000 -0.022 0.000 1.240 6 I HN 0.673 nan 8.210 nan 0.000 0.423 7 E N 4.786 125.113 120.200 0.211 0.000 2.171 7 E HA 0.314 4.663 4.350 -0.002 0.000 0.271 7 E C -0.713 175.944 176.600 0.095 0.000 0.916 7 E CA -0.681 55.815 56.400 0.161 0.000 0.774 7 E CB 1.723 31.519 29.700 0.160 0.000 1.128 7 E HN 0.502 nan 8.360 nan 0.000 0.403 8 Q N 1.964 121.816 119.800 0.086 0.000 2.463 8 Q HA -0.207 4.132 4.340 -0.002 0.000 0.299 8 Q C -1.211 174.837 176.000 0.080 0.000 1.353 8 Q CA -0.137 55.708 55.803 0.071 0.000 0.828 8 Q CB -0.697 28.068 28.738 0.046 0.000 1.157 8 Q HN 0.426 nan 8.270 nan 0.000 0.436 9 L N 1.570 122.865 121.223 0.119 0.000 2.407 9 L HA 0.313 4.652 4.340 -0.002 0.000 0.282 9 L C -0.550 176.430 176.870 0.182 0.000 1.110 9 L CA 0.732 55.643 54.840 0.119 0.000 0.863 9 L CB 1.194 43.309 42.059 0.093 0.000 1.207 9 L HN 0.218 nan 8.230 nan 0.000 0.454 10 S N 4.575 120.346 115.700 0.119 0.000 2.489 10 S HA 0.786 5.255 4.470 -0.002 0.000 0.291 10 S C -0.552 174.120 174.600 0.119 0.000 1.151 10 S CA -0.541 57.730 58.200 0.118 0.000 1.082 10 S CB 1.605 64.847 63.200 0.069 0.000 1.019 10 S HN 0.654 nan 8.310 nan 0.000 0.492 11 V N 0.433 120.434 119.914 0.146 0.000 2.925 11 V HA 0.665 4.784 4.120 -0.002 0.000 0.311 11 V C -1.131 175.026 176.094 0.105 0.000 1.104 11 V CA -1.032 61.346 62.300 0.130 0.000 0.954 11 V CB 1.537 33.470 31.823 0.182 0.000 1.022 11 V HN 0.674 nan 8.190 nan 0.000 0.427 12 I N 3.055 123.676 120.570 0.085 0.000 2.359 12 I HA 0.776 4.944 4.170 -0.002 0.000 0.294 12 I C 0.342 176.510 176.117 0.085 0.000 0.987 12 I CA 0.338 61.681 61.300 0.072 0.000 1.225 12 I CB 1.124 39.157 38.000 0.055 0.000 1.366 12 I HN 1.092 nan 8.210 nan 0.000 0.466 13 T N 3.803 118.411 114.554 0.090 0.000 2.711 13 T HA 0.413 4.762 4.350 -0.002 0.000 0.302 13 T C -0.866 173.891 174.700 0.095 0.000 1.373 13 T CA -0.252 61.917 62.100 0.115 0.000 1.000 13 T CB 1.653 70.643 68.868 0.202 0.000 1.483 13 T HN 0.538 nan 8.240 nan 0.000 0.499 14 T N 2.342 116.953 114.554 0.095 0.000 2.743 14 T HA 0.690 5.039 4.350 -0.002 0.000 0.292 14 T C -0.903 173.854 174.700 0.094 0.000 0.972 14 T CA -0.241 61.892 62.100 0.054 0.000 0.967 14 T CB 0.171 69.038 68.868 -0.001 0.000 0.926 14 T HN 0.494 nan 8.240 nan 0.000 0.459 15 I N 2.433 123.030 120.570 0.045 0.000 2.610 15 I HA 0.721 4.890 4.170 -0.002 0.000 0.289 15 I C -0.453 175.607 176.117 -0.095 0.000 1.163 15 I CA 0.389 61.709 61.300 0.032 0.000 1.044 15 I CB 1.399 39.417 38.000 0.031 0.000 1.251 15 I HN 0.838 nan 8.210 nan 0.000 0.424 16 G N 4.394 113.108 108.800 -0.145 0.000 2.352 16 G HA2 0.262 4.221 3.960 -0.002 0.000 0.305 16 G HA3 0.262 4.221 3.960 -0.002 0.000 0.305 16 G C -0.327 174.367 174.900 -0.343 0.000 1.537 16 G CA -0.266 44.649 45.100 -0.307 0.000 0.959 16 G HN 0.635 nan 8.290 nan 0.000 0.668 17 V N 0.315 119.930 119.914 -0.499 0.000 2.283 17 V HA 0.049 4.168 4.120 -0.002 0.000 0.243 17 V C 1.297 177.173 176.094 -0.363 0.000 1.039 17 V CA 1.332 63.380 62.300 -0.421 0.000 1.016 17 V CB -0.847 30.687 31.823 -0.482 0.000 0.650 17 V HN 0.585 nan 8.190 nan 0.000 0.449 18 Y N 1.253 121.324 120.300 -0.381 0.000 2.497 18 Y HA 0.099 4.647 4.550 -0.002 0.000 0.334 18 Y C 1.455 177.067 175.900 -0.479 0.000 1.199 18 Y CA -0.932 56.889 58.100 -0.464 0.000 1.425 18 Y CB -0.443 37.533 38.460 -0.807 0.000 1.291 18 Y HN 0.100 nan 8.280 nan 0.000 0.562 19 D N 2.262 122.625 120.400 -0.061 0.000 2.116 19 D HA -0.237 4.402 4.640 -0.002 0.000 0.193 19 D C 2.134 178.444 176.300 0.016 0.000 0.998 19 D CA 1.834 55.828 54.000 -0.010 0.000 0.836 19 D CB -0.364 40.482 40.800 0.078 0.000 0.951 19 D HN 0.860 nan 8.370 nan 0.000 0.449 20 W N 1.437 122.792 121.300 0.092 0.000 2.364 20 W HA -0.118 4.541 4.660 -0.002 0.000 0.281 20 W C 1.211 177.773 176.519 0.072 0.000 1.219 20 W CA 0.647 58.035 57.345 0.071 0.000 1.220 20 W CB -0.935 28.565 29.460 0.066 0.000 1.127 20 W HN 0.064 nan 8.180 nan 0.000 0.556 21 E N 0.563 120.528 120.200 -0.391 0.000 2.268 21 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 21 E C 2.105 178.642 176.600 -0.105 0.000 0.995 21 E CA 0.827 57.033 56.400 -0.323 0.000 0.836 21 E CB -0.175 29.142 29.700 -0.637 0.000 0.763 21 E HN 0.266 nan 8.360 nan 0.000 0.491 22 Q N -0.169 119.582 119.800 -0.082 0.000 2.482 22 Q HA -0.034 4.305 4.340 -0.002 0.000 0.209 22 Q C 1.694 177.702 176.000 0.013 0.000 0.961 22 Q CA 1.011 56.791 55.803 -0.037 0.000 0.945 22 Q CB 0.407 29.117 28.738 -0.046 0.000 1.012 22 Q HN 0.333 nan 8.270 nan 0.000 0.515 23 T N -3.171 111.422 114.554 0.064 0.000 3.044 23 T HA 0.332 4.681 4.350 -0.002 0.000 0.260 23 T C 0.852 175.609 174.700 0.094 0.000 1.019 23 T CA -0.345 61.804 62.100 0.081 0.000 0.921 23 T CB -0.154 68.779 68.868 0.109 0.000 1.053 23 T HN 0.218 nan 8.240 nan 0.000 0.533 24 I N -2.498 118.137 120.570 0.108 0.000 3.108 24 I HA 0.748 4.917 4.170 -0.002 0.000 0.312 24 I C -1.089 175.076 176.117 0.080 0.000 1.095 24 I CA -1.466 59.901 61.300 0.111 0.000 1.000 24 I CB 2.193 40.301 38.000 0.181 0.000 1.229 24 I HN -0.195 nan 8.210 nan 0.000 0.454 25 E N 2.129 122.373 120.200 0.074 0.000 2.231 25 E HA 0.468 4.817 4.350 -0.002 0.000 0.277 25 E C -1.199 175.444 176.600 0.071 0.000 0.999 25 E CA -0.663 55.774 56.400 0.063 0.000 0.827 25 E CB 1.742 31.473 29.700 0.053 0.000 1.101 25 E HN 0.512 nan 8.360 nan 0.000 0.393 26 Q N 1.320 121.157 119.800 0.062 0.000 2.456 26 Q HA 0.336 4.675 4.340 -0.002 0.000 0.283 26 Q C -1.061 174.965 176.000 0.044 0.000 1.084 26 Q CA -0.917 54.919 55.803 0.056 0.000 0.801 26 Q CB 2.757 31.525 28.738 0.050 0.000 1.434 26 Q HN 0.232 nan 8.270 nan 0.000 0.419 27 K N 1.676 122.096 120.400 0.035 0.000 2.234 27 K HA 0.456 4.775 4.320 -0.002 0.000 0.282 27 K C -1.186 175.412 176.600 -0.005 0.000 1.039 27 K CA -0.127 56.176 56.287 0.027 0.000 0.928 27 K CB 0.534 33.049 32.500 0.026 0.000 1.039 27 K HN 0.450 nan 8.250 nan 0.000 0.470 28 L N 3.956 125.175 121.223 -0.007 0.000 2.342 28 L HA 0.565 4.904 4.340 -0.002 0.000 0.271 28 L C -0.996 175.832 176.870 -0.069 0.000 1.008 28 L CA -1.334 53.446 54.840 -0.100 0.000 0.818 28 L CB 2.116 44.076 42.059 -0.166 0.000 1.296 28 L HN 0.357 nan 8.230 nan 0.000 0.427 29 V N 2.069 121.872 119.914 -0.185 0.000 2.577 29 V HA 0.450 4.569 4.120 -0.002 0.000 0.303 29 V C -0.858 175.130 176.094 -0.177 0.000 1.042 29 V CA -0.497 61.764 62.300 -0.065 0.000 0.872 29 V CB 1.746 33.552 31.823 -0.028 0.000 0.998 29 V HN 0.370 nan 8.190 nan 0.000 0.423 30 F N 2.024 121.964 119.950 -0.016 0.000 2.443 30 F HA 0.634 5.160 4.527 -0.002 0.000 0.335 30 F C 0.204 176.001 175.800 -0.006 0.000 1.104 30 F CA -0.612 57.376 58.000 -0.019 0.000 1.013 30 F CB 1.625 40.612 39.000 -0.021 0.000 1.136 30 F HN 0.384 nan 8.300 nan 0.000 0.470 31 D N 3.709 124.206 120.400 0.161 0.000 2.391 31 D HA 0.552 5.191 4.640 -0.002 0.000 0.245 31 D C -0.535 175.836 176.300 0.118 0.000 1.069 31 D CA -0.030 54.043 54.000 0.122 0.000 0.831 31 D CB 1.951 42.789 40.800 0.065 0.000 1.204 31 D HN 0.281 nan 8.370 nan 0.000 0.503 32 I N 1.428 122.068 120.570 0.117 0.000 2.498 32 I HA 0.306 4.475 4.170 -0.002 0.000 0.290 32 I C -0.197 175.979 176.117 0.097 0.000 1.032 32 I CA -0.729 60.612 61.300 0.068 0.000 1.073 32 I CB 2.132 40.151 38.000 0.033 0.000 1.251 32 I HN 0.049 nan 8.210 nan 0.000 0.426 33 E N 6.662 126.890 120.200 0.046 0.000 2.234 33 E HA 0.675 5.024 4.350 -0.002 0.000 0.266 33 E C -1.240 175.400 176.600 0.067 0.000 0.877 33 E CA -0.698 55.789 56.400 0.145 0.000 0.758 33 E CB 2.766 32.634 29.700 0.281 0.000 1.170 33 E HN 0.427 nan 8.360 nan 0.000 0.415 34 M N 1.578 121.288 119.600 0.184 0.000 2.518 34 M HA 0.587 5.066 4.480 -0.002 0.000 0.300 34 M C -0.773 175.763 176.300 0.392 0.000 1.175 34 M CA -1.021 54.412 55.300 0.221 0.000 0.890 34 M CB 2.226 34.863 32.600 0.061 0.000 1.710 34 M HN 0.600 nan 8.290 nan 0.000 0.453 35 A N 2.562 125.693 122.820 0.519 0.000 2.363 35 A HA 0.610 4.929 4.320 -0.002 0.000 0.270 35 A C -1.379 176.473 177.584 0.447 0.000 1.121 35 A CA -0.116 52.172 52.037 0.418 0.000 0.800 35 A CB 0.644 19.859 19.000 0.359 0.000 1.052 35 A HN 0.887 nan 8.150 nan 0.000 0.493 36 W N 1.479 122.828 121.300 0.083 0.000 3.275 36 W HA 0.252 4.911 4.660 -0.002 0.000 0.306 36 W C -1.973 174.566 176.519 0.033 0.000 1.259 36 W CA -0.594 56.781 57.345 0.050 0.000 1.194 36 W CB 1.624 31.102 29.460 0.030 0.000 1.375 36 W HN 0.704 nan 8.180 nan 0.000 0.564 37 D N 3.016 123.258 120.400 -0.263 0.000 2.428 37 D HA 0.126 4.765 4.640 -0.002 0.000 0.221 37 D C 0.544 176.853 176.300 0.014 0.000 1.123 37 D CA 0.164 54.089 54.000 -0.125 0.000 0.869 37 D CB 0.590 41.260 40.800 -0.216 0.000 1.032 37 D HN 0.220 nan 8.370 nan 0.000 0.506 38 N N 2.817 121.623 118.700 0.176 0.000 2.521 38 N HA 0.009 4.748 4.740 -0.002 0.000 0.188 38 N C 1.453 177.041 175.510 0.131 0.000 1.146 38 N CA 0.177 53.370 53.050 0.238 0.000 0.893 38 N CB 0.187 38.788 38.487 0.191 0.000 0.975 38 N HN 0.442 nan 8.380 nan 0.000 0.451 39 R N 0.791 121.333 120.500 0.070 0.000 2.075 39 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 39 R C 2.034 178.361 176.300 0.045 0.000 1.126 39 R CA 1.013 57.140 56.100 0.045 0.000 0.963 39 R CB -0.035 30.274 30.300 0.016 0.000 0.858 39 R HN 0.205 nan 8.270 nan 0.000 0.435 40 K N 0.817 121.243 120.400 0.043 0.000 2.026 40 K HA -0.132 4.187 4.320 -0.002 0.000 0.208 40 K C 2.053 178.695 176.600 0.069 0.000 1.048 40 K CA 1.562 57.875 56.287 0.044 0.000 0.929 40 K CB -0.125 32.396 32.500 0.035 0.000 0.713 40 K HN 0.153 nan 8.250 nan 0.000 0.439 41 A N 0.927 123.815 122.820 0.114 0.000 1.972 41 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 41 A C 2.297 179.918 177.584 0.063 0.000 1.169 41 A CA 1.719 53.816 52.037 0.100 0.000 0.635 41 A CB -0.720 18.358 19.000 0.131 0.000 0.810 41 A HN 0.507 nan 8.150 nan 0.000 0.446 42 A N -0.448 122.410 122.820 0.064 0.000 1.940 42 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 42 A C 1.990 179.594 177.584 0.033 0.000 1.176 42 A CA 1.777 53.841 52.037 0.046 0.000 0.631 42 A CB -0.230 18.798 19.000 0.047 0.000 0.814 42 A HN 0.320 nan 8.150 nan 0.000 0.446 43 K N 0.092 120.511 120.400 0.033 0.000 2.379 43 K HA 0.048 4.367 4.320 -0.002 0.000 0.194 43 K C 1.956 178.569 176.600 0.021 0.000 1.031 43 K CA 1.099 57.401 56.287 0.024 0.000 1.037 43 K CB 0.007 32.519 32.500 0.020 0.000 0.824 43 K HN 0.653 nan 8.250 nan 0.000 0.516 44 S N 0.086 115.801 115.700 0.026 0.000 2.486 44 S HA -0.041 4.428 4.470 -0.002 0.000 0.220 44 S C 0.523 175.133 174.600 0.017 0.000 1.011 44 S CA 0.289 58.502 58.200 0.022 0.000 0.921 44 S CB -0.010 63.207 63.200 0.027 0.000 0.785 44 S HN 0.169 nan 8.310 nan 0.000 0.517 45 D N 1.532 121.943 120.400 0.018 0.000 2.751 45 D HA -0.152 4.487 4.640 -0.002 0.000 0.233 45 D C -0.972 175.330 176.300 0.003 0.000 1.149 45 D CA 1.086 55.092 54.000 0.010 0.000 0.682 45 D CB -1.434 39.370 40.800 0.008 0.000 1.068 45 D HN 0.584 nan 8.370 nan 0.000 0.429 46 D N -0.723 119.682 120.400 0.007 0.000 2.425 46 D HA 0.237 4.876 4.640 -0.002 0.000 0.240 46 D C 1.190 177.486 176.300 -0.007 0.000 1.080 46 D CA -0.625 53.376 54.000 0.002 0.000 0.836 46 D CB 1.695 42.503 40.800 0.013 0.000 1.125 46 D HN -0.057 nan 8.370 nan 0.000 0.525 47 V N 4.612 124.506 119.914 -0.032 0.000 2.546 47 V HA -0.258 3.861 4.120 -0.002 0.000 0.254 47 V C 2.045 178.112 176.094 -0.044 0.000 1.076 47 V CA 2.727 64.988 62.300 -0.065 0.000 1.087 47 V CB -0.500 31.270 31.823 -0.088 0.000 0.674 47 V HN 0.707 nan 8.190 nan 0.000 0.470 48 A N -0.734 122.081 122.820 -0.008 0.000 2.024 48 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 48 A C 1.855 179.479 177.584 0.066 0.000 1.164 48 A CA 1.966 54.016 52.037 0.020 0.000 0.643 48 A CB -0.464 18.551 19.000 0.025 0.000 0.806 48 A HN 0.662 nan 8.150 nan 0.000 0.451 49 D N -1.123 119.325 120.400 0.081 0.000 2.354 49 D HA 0.078 4.717 4.640 -0.002 0.000 0.209 49 D C 1.010 177.473 176.300 0.271 0.000 1.015 49 D CA 0.696 54.799 54.000 0.172 0.000 0.867 49 D CB -0.270 40.611 40.800 0.134 0.000 0.933 49 D HN 0.624 nan 8.370 nan 0.000 0.520 50 C N 0.228 119.560 119.300 0.054 0.000 2.362 50 C HA 0.666 5.125 4.460 -0.002 0.000 0.363 50 C C 0.353 174.982 174.990 -0.602 0.000 1.220 50 C CA -1.286 57.643 59.018 -0.150 0.000 2.379 50 C CB 0.614 28.238 27.740 -0.194 0.000 2.351 50 C HN 0.113 nan 8.230 nan 0.000 0.582 51 L N 3.134 123.625 121.223 -1.220 0.000 2.295 51 L HA 0.369 4.708 4.340 -0.002 0.000 0.288 51 L C 0.605 177.021 176.870 -0.758 0.000 1.079 51 L CA 0.608 54.666 54.840 -1.302 0.000 0.830 51 L CB 0.246 41.293 42.059 -1.687 0.000 1.200 51 L HN 0.960 nan 8.230 nan 0.000 0.438 52 S N 4.135 119.480 115.700 -0.592 0.000 2.488 52 S HA 0.071 4.540 4.470 -0.002 0.000 0.278 52 S C 1.084 175.412 174.600 -0.454 0.000 1.259 52 S CA -0.084 57.819 58.200 -0.494 0.000 1.061 52 S CB 0.175 63.184 63.200 -0.317 0.000 0.910 52 S HN 0.615 nan 8.310 nan 0.000 0.491 53 Y N 4.219 124.342 120.300 -0.295 0.000 2.352 53 Y HA 0.163 4.711 4.550 -0.002 0.000 0.292 53 Y C 2.093 177.879 175.900 -0.189 0.000 1.136 53 Y CA 0.697 58.637 58.100 -0.267 0.000 1.227 53 Y CB -1.374 36.926 38.460 -0.267 0.000 0.991 53 Y HN 0.676 nan 8.280 nan 0.000 0.545 54 A N 1.030 123.812 122.820 -0.063 0.000 1.902 54 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 54 A C 1.791 179.370 177.584 -0.008 0.000 1.181 54 A CA 1.966 54.008 52.037 0.009 0.000 0.623 54 A CB -0.802 18.163 19.000 -0.058 0.000 0.818 54 A HN 0.464 nan 8.150 nan 0.000 0.443 55 D N -0.153 120.226 120.400 -0.035 0.000 2.183 55 D HA -0.031 4.608 4.640 -0.002 0.000 0.203 55 D C 1.860 178.257 176.300 0.162 0.000 0.969 55 D CA 0.744 54.799 54.000 0.091 0.000 0.842 55 D CB -0.309 40.608 40.800 0.195 0.000 0.957 55 D HN 0.518 nan 8.370 nan 0.000 0.484 56 I N 1.364 121.912 120.570 -0.038 0.000 2.127 56 I HA -0.300 3.869 4.170 -0.002 0.000 0.241 56 I C 2.492 178.602 176.117 -0.012 0.000 1.075 56 I CA 1.292 62.559 61.300 -0.056 0.000 1.334 56 I CB -0.275 37.587 38.000 -0.229 0.000 1.040 56 I HN -0.064 nan 8.210 nan 0.000 0.405 57 A N 0.165 122.970 122.820 -0.026 0.000 1.902 57 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 57 A C 2.363 179.928 177.584 -0.031 0.000 1.181 57 A CA 1.862 53.874 52.037 -0.042 0.000 0.623 57 A CB -0.635 18.356 19.000 -0.015 0.000 0.818 57 A HN 0.476 nan 8.150 nan 0.000 0.443 58 E N 0.017 120.221 120.200 0.005 0.000 2.085 58 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 58 E C 1.981 178.588 176.600 0.010 0.000 0.994 58 E CA 1.931 58.337 56.400 0.011 0.000 0.801 58 E CB -0.518 29.195 29.700 0.022 0.000 0.743 58 E HN 0.534 nan 8.360 nan 0.000 0.453 59 T N 0.962 115.534 114.554 0.029 0.000 2.684 59 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 59 T C 2.060 176.753 174.700 -0.012 0.000 1.036 59 T CA 1.738 63.849 62.100 0.018 0.000 1.148 59 T CB -0.313 68.592 68.868 0.063 0.000 0.863 59 T HN 0.037 nan 8.240 nan 0.000 0.436 60 V N 1.087 120.950 119.914 -0.084 0.000 2.270 60 V HA -0.133 3.986 4.120 -0.002 0.000 0.245 60 V C 2.691 178.723 176.094 -0.103 0.000 1.043 60 V CA 1.310 63.489 62.300 -0.202 0.000 1.014 60 V CB -0.778 30.754 31.823 -0.486 0.000 0.645 60 V HN 0.313 nan 8.190 nan 0.000 0.447 61 V N -0.326 119.545 119.914 -0.072 0.000 2.295 61 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 61 V C 2.676 178.788 176.094 0.029 0.000 1.049 61 V CA 2.349 64.641 62.300 -0.014 0.000 1.024 61 V CB -0.765 31.053 31.823 -0.008 0.000 0.648 61 V HN 0.597 nan 8.190 nan 0.000 0.447 62 S N -0.933 114.789 115.700 0.037 0.000 2.383 62 S HA -0.291 4.178 4.470 -0.002 0.000 0.229 62 S C 2.078 176.736 174.600 0.096 0.000 1.030 62 S CA 2.123 60.356 58.200 0.054 0.000 1.002 62 S CB -0.374 62.853 63.200 0.045 0.000 0.829 62 S HN 0.826 nan 8.310 nan 0.000 0.467 63 H N -0.028 119.058 119.070 0.026 0.000 2.363 63 H HA 0.156 4.710 4.556 -0.002 0.000 0.301 63 H C 1.737 177.171 175.328 0.175 0.000 1.074 63 H CA 1.898 57.993 56.048 0.078 0.000 1.354 63 H CB -0.087 29.708 29.762 0.055 0.000 1.397 63 H HN 0.281 nan 8.280 nan 0.000 0.516 64 V N -0.127 119.854 119.914 0.113 0.000 2.795 64 V HA 0.029 4.148 4.120 -0.002 0.000 0.243 64 V C 0.747 176.942 176.094 0.168 0.000 1.069 64 V CA 0.312 62.726 62.300 0.189 0.000 1.089 64 V CB -0.042 31.890 31.823 0.182 0.000 0.756 64 V HN 0.311 nan 8.190 nan 0.000 0.471 65 E N 0.237 120.495 120.200 0.096 0.000 2.376 65 E HA 0.340 4.689 4.350 -0.002 0.000 0.266 65 E C 1.195 177.816 176.600 0.034 0.000 1.009 65 E CA 0.805 57.247 56.400 0.069 0.000 0.902 65 E CB 0.619 30.350 29.700 0.051 0.000 0.972 65 E HN 0.456 nan 8.360 nan 0.000 0.439 66 G N 2.144 110.955 108.800 0.019 0.000 2.195 66 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.246 66 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.246 66 G C 0.177 175.038 174.900 -0.065 0.000 0.984 66 G CA 0.109 45.199 45.100 -0.017 0.000 0.633 66 G HN 0.773 nan 8.290 nan 0.000 0.525 67 A N -0.527 122.242 122.820 -0.085 0.000 2.312 67 A HA 1.010 5.329 4.320 -0.002 0.000 0.310 67 A C 0.197 177.579 177.584 -0.336 0.000 1.139 67 A CA -0.386 51.485 52.037 -0.275 0.000 0.886 67 A CB 1.014 19.774 19.000 -0.399 0.000 1.350 67 A HN 0.724 nan 8.150 nan 0.000 0.479 68 R N -0.939 119.145 120.500 -0.694 0.000 2.604 68 R HA 0.668 5.007 4.340 -0.002 0.000 0.281 68 R C -2.060 173.766 176.300 -0.790 0.000 1.020 68 R CA -0.237 55.566 56.100 -0.494 0.000 0.899 68 R CB 1.613 31.761 30.300 -0.254 0.000 1.205 68 R HN 0.520 nan 8.270 nan 0.000 0.450 69 F N -0.452 119.462 119.950 -0.060 0.000 2.631 69 F HA 0.542 5.068 4.527 -0.001 0.000 0.308 69 F C 0.700 176.452 175.800 -0.080 0.000 1.097 69 F CA -0.944 57.022 58.000 -0.057 0.000 0.952 69 F CB 1.943 40.918 39.000 -0.042 0.000 1.307 69 F HN 0.630 nan 8.300 nan 0.000 0.450 70 A N 1.122 124.003 122.820 0.101 0.000 1.871 70 A HA 0.381 4.700 4.320 -0.002 0.000 0.211 70 A C 0.314 177.875 177.584 -0.039 0.000 1.207 70 A CA 0.828 52.857 52.037 -0.013 0.000 0.620 70 A CB -0.127 18.851 19.000 -0.038 0.000 0.860 70 A HN 0.543 nan 8.150 nan 0.000 0.450 71 L N 0.332 121.551 121.223 -0.008 0.000 2.334 71 L HA 0.290 4.629 4.340 -0.002 0.000 0.276 71 L C 1.509 178.334 176.870 -0.076 0.000 1.014 71 L CA -0.677 54.129 54.840 -0.057 0.000 0.815 71 L CB 1.964 43.996 42.059 -0.045 0.000 1.268 71 L HN 0.268 nan 8.230 nan 0.000 0.428 72 V N -0.881 118.964 119.914 -0.115 0.000 2.490 72 V HA -0.192 3.927 4.120 -0.002 0.000 0.250 72 V C 1.796 177.812 176.094 -0.129 0.000 1.061 72 V CA 1.437 63.644 62.300 -0.154 0.000 1.064 72 V CB -0.614 31.111 31.823 -0.164 0.000 0.670 72 V HN 0.855 nan 8.190 nan 0.000 0.461 73 E N 0.917 121.065 120.200 -0.086 0.000 2.085 73 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 73 E C 2.351 178.924 176.600 -0.045 0.000 0.994 73 E CA 1.977 58.342 56.400 -0.060 0.000 0.801 73 E CB -0.484 29.192 29.700 -0.040 0.000 0.743 73 E HN 0.724 nan 8.360 nan 0.000 0.453 74 R N 0.392 120.873 120.500 -0.030 0.000 2.073 74 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 74 R C 2.061 178.340 176.300 -0.034 0.000 1.134 74 R CA 1.505 57.614 56.100 0.015 0.000 0.952 74 R CB -0.314 30.043 30.300 0.096 0.000 0.850 74 R HN 0.097 nan 8.270 nan 0.000 0.433 75 V N 1.298 121.095 119.914 -0.195 0.000 2.287 75 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 75 V C 2.569 178.624 176.094 -0.066 0.000 1.053 75 V CA 2.037 64.138 62.300 -0.331 0.000 1.027 75 V CB -0.892 30.612 31.823 -0.531 0.000 0.646 75 V HN 0.588 nan 8.190 nan 0.000 0.447 76 A N -0.273 122.514 122.820 -0.054 0.000 1.902 76 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 76 A C 2.194 179.781 177.584 0.006 0.000 1.181 76 A CA 2.038 54.082 52.037 0.012 0.000 0.623 76 A CB -0.523 18.453 19.000 -0.041 0.000 0.818 76 A HN 0.555 nan 8.150 nan 0.000 0.443 77 E N 0.261 120.454 120.200 -0.011 0.000 2.051 77 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 77 E C 1.935 178.530 176.600 -0.008 0.000 0.991 77 E CA 1.849 58.243 56.400 -0.009 0.000 0.799 77 E CB -0.236 29.464 29.700 -0.001 0.000 0.748 77 E HN 0.720 nan 8.360 nan 0.000 0.449 78 E N -0.584 119.621 120.200 0.009 0.000 2.077 78 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 78 E C 2.180 178.714 176.600 -0.111 0.000 0.989 78 E CA 1.280 57.668 56.400 -0.020 0.000 0.800 78 E CB -0.012 29.755 29.700 0.111 0.000 0.746 78 E HN 0.129 nan 8.360 nan 0.000 0.452 79 V N 1.467 121.346 119.914 -0.057 0.000 2.343 79 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 79 V C 2.339 178.393 176.094 -0.068 0.000 1.051 79 V CA 1.867 64.119 62.300 -0.081 0.000 1.036 79 V CB -0.696 31.125 31.823 -0.004 0.000 0.654 79 V HN 0.321 nan 8.190 nan 0.000 0.451 80 A N -0.472 122.323 122.820 -0.041 0.000 1.902 80 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 80 A C 2.164 179.722 177.584 -0.043 0.000 1.181 80 A CA 1.987 53.995 52.037 -0.049 0.000 0.623 80 A CB -0.491 18.474 19.000 -0.058 0.000 0.818 80 A HN 0.629 nan 8.150 nan 0.000 0.443 81 E N -0.689 119.482 120.200 -0.050 0.000 2.077 81 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 81 E C 1.847 178.409 176.600 -0.063 0.000 0.989 81 E CA 1.220 57.592 56.400 -0.047 0.000 0.800 81 E CB -0.247 29.425 29.700 -0.047 0.000 0.746 81 E HN 0.438 nan 8.360 nan 0.000 0.452 82 L N 0.476 121.635 121.223 -0.106 0.000 2.056 82 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 82 L C 2.217 179.045 176.870 -0.071 0.000 1.078 82 L CA 1.440 56.205 54.840 -0.124 0.000 0.749 82 L CB -0.567 41.372 42.059 -0.200 0.000 0.901 82 L HN 0.156 nan 8.230 nan 0.000 0.433 83 L N -1.535 119.685 121.223 -0.006 0.000 2.027 83 L HA -0.218 4.121 4.340 -0.002 0.000 0.206 83 L C 2.411 179.379 176.870 0.164 0.000 1.074 83 L CA 1.079 56.003 54.840 0.141 0.000 0.745 83 L CB -0.498 41.634 42.059 0.123 0.000 0.898 83 L HN 0.232 nan 8.230 nan 0.000 0.433 84 L N -0.497 120.773 121.223 0.078 0.000 2.141 84 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 84 L C 2.827 179.727 176.870 0.051 0.000 1.094 84 L CA 0.991 55.882 54.840 0.086 0.000 0.763 84 L CB -0.672 41.416 42.059 0.050 0.000 0.908 84 L HN 0.240 nan 8.230 nan 0.000 0.437 85 A N 0.116 122.931 122.820 -0.009 0.000 1.930 85 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 85 A C 2.438 179.962 177.584 -0.100 0.000 1.175 85 A CA 1.578 53.589 52.037 -0.043 0.000 0.627 85 A CB -0.449 18.515 19.000 -0.060 0.000 0.815 85 A HN 0.349 nan 8.150 nan 0.000 0.443 86 R N -2.052 118.322 120.500 -0.211 0.000 2.075 86 R HA 0.047 4.386 4.340 -0.002 0.000 0.226 86 R C -0.594 175.393 176.300 -0.521 0.000 1.114 86 R CA 0.643 56.454 56.100 -0.482 0.000 0.972 86 R CB -0.071 29.724 30.300 -0.842 0.000 0.869 86 R HN 0.355 nan 8.270 nan 0.000 0.437 87 F N 0.139 120.108 119.950 0.030 0.000 2.492 87 F HA 0.262 4.789 4.527 -0.001 0.000 0.327 87 F C 0.391 176.292 175.800 0.168 0.000 1.079 87 F CA -1.338 56.709 58.000 0.078 0.000 0.967 87 F CB 1.269 40.288 39.000 0.032 0.000 1.169 87 F HN -0.132 nan 8.300 nan 0.000 0.472 88 N N 1.248 120.240 118.700 0.487 0.000 2.906 88 N HA -0.013 4.726 4.740 -0.002 0.000 0.282 88 N C -0.735 175.033 175.510 0.431 0.000 1.293 88 N CA 0.124 53.401 53.050 0.378 0.000 1.059 88 N CB -0.122 38.533 38.487 0.281 0.000 1.388 88 N HN 0.446 nan 8.380 nan 0.000 0.533 89 S N 0.102 116.065 115.700 0.439 0.000 2.451 89 S HA 0.489 4.958 4.470 -0.002 0.000 0.301 89 S C -1.779 172.979 174.600 0.263 0.000 1.116 89 S CA -1.481 56.961 58.200 0.402 0.000 1.093 89 S CB 1.215 64.671 63.200 0.426 0.000 1.017 89 S HN 0.248 nan 8.310 nan 0.000 0.482 90 P HA 0.209 nan 4.420 nan 0.000 0.255 90 P C -0.531 176.949 177.300 0.300 0.000 1.248 90 P CA 0.210 63.435 63.100 0.207 0.000 0.807 90 P CB -0.065 31.723 31.700 0.146 0.000 1.150 91 W N -0.294 121.059 121.300 0.088 0.000 3.479 91 W HA 0.493 5.152 4.660 -0.001 0.000 0.304 91 W C -2.536 174.031 176.519 0.080 0.000 1.243 91 W CA -0.775 56.613 57.345 0.072 0.000 1.202 91 W CB 1.241 30.737 29.460 0.059 0.000 1.346 91 W HN -0.296 nan 8.180 nan 0.000 0.539 92 V N 6.408 125.940 119.914 -0.636 0.000 2.841 92 V HA 0.714 4.833 4.120 -0.002 0.000 0.310 92 V C -1.410 173.962 176.094 -1.205 0.000 1.090 92 V CA -1.035 60.807 62.300 -0.763 0.000 0.930 92 V CB 2.019 33.666 31.823 -0.294 0.000 1.014 92 V HN 0.648 nan 8.190 nan 0.000 0.425 93 R N 6.090 125.968 120.500 -1.038 0.000 2.437 93 R HA 0.684 5.023 4.340 -0.002 0.000 0.310 93 R C -1.562 174.589 176.300 -0.247 0.000 0.955 93 R CA -0.628 55.120 56.100 -0.586 0.000 0.851 93 R CB 1.433 31.478 30.300 -0.426 0.000 1.161 93 R HN 0.679 nan 8.270 nan 0.000 0.446 94 I N 4.495 124.980 120.570 -0.141 0.000 2.418 94 I HA 0.284 4.452 4.170 -0.002 0.000 0.287 94 I C -0.519 175.584 176.117 -0.022 0.000 1.008 94 I CA -0.678 60.605 61.300 -0.028 0.000 1.104 94 I CB 1.633 39.646 38.000 0.021 0.000 1.264 94 I HN 0.638 nan 8.210 nan 0.000 0.438 95 K N 6.673 127.071 120.400 -0.004 0.000 2.240 95 K HA 0.515 4.834 4.320 -0.002 0.000 0.271 95 K C -1.551 174.993 176.600 -0.093 0.000 1.018 95 K CA -0.581 55.684 56.287 -0.037 0.000 0.874 95 K CB 1.395 33.883 32.500 -0.021 0.000 1.098 95 K HN 0.427 nan 8.250 nan 0.000 0.458 96 L N 3.520 124.637 121.223 -0.177 0.000 2.343 96 L HA 0.401 4.740 4.340 -0.002 0.000 0.278 96 L C -0.933 175.772 176.870 -0.274 0.000 0.996 96 L CA 0.082 54.701 54.840 -0.369 0.000 0.831 96 L CB 1.570 43.356 42.059 -0.456 0.000 1.232 96 L HN 0.641 nan 8.230 nan 0.000 0.413 97 S N 4.283 119.823 115.700 -0.267 0.000 2.638 97 S HA 0.602 5.071 4.470 -0.002 0.000 0.298 97 S C -0.512 173.982 174.600 -0.178 0.000 1.111 97 S CA -0.673 57.424 58.200 -0.171 0.000 1.027 97 S CB 0.977 64.112 63.200 -0.108 0.000 1.064 97 S HN 0.675 nan 8.310 nan 0.000 0.525 98 K N 3.208 123.536 120.400 -0.119 0.000 2.624 98 K HA 0.393 4.712 4.320 -0.002 0.000 0.200 98 K C -2.682 173.891 176.600 -0.044 0.000 1.036 98 K CA -2.216 54.018 56.287 -0.088 0.000 1.029 98 K CB 0.925 33.369 32.500 -0.092 0.000 1.317 98 K HN 0.416 nan 8.250 nan 0.000 0.555 99 P HA 0.059 nan 4.420 nan 0.000 0.271 99 P C 0.491 177.797 177.300 0.009 0.000 1.216 99 P CA 0.788 63.881 63.100 -0.012 0.000 0.776 99 P CB 1.037 32.731 31.700 -0.009 0.000 0.881 100 G N 2.602 111.410 108.800 0.014 0.000 2.168 100 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.257 100 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.257 100 G C 1.080 176.011 174.900 0.051 0.000 0.997 100 G CA 0.422 45.540 45.100 0.030 0.000 0.708 100 G HN 0.700 nan 8.290 nan 0.000 0.520 101 A N -1.166 121.682 122.820 0.046 0.000 1.969 101 A HA 0.425 4.744 4.320 -0.002 0.000 0.218 101 A C 1.355 178.998 177.584 0.098 0.000 1.169 101 A CA 1.769 53.850 52.037 0.073 0.000 0.635 101 A CB 0.193 19.211 19.000 0.029 0.000 0.810 101 A HN 1.097 nan 8.150 nan 0.000 0.445 102 V N -0.118 119.835 119.914 0.066 0.000 2.350 102 V HA 0.440 4.559 4.120 -0.002 0.000 0.276 102 V C 1.400 177.525 176.094 0.051 0.000 1.028 102 V CA -0.058 62.281 62.300 0.065 0.000 0.860 102 V CB 0.811 32.661 31.823 0.045 0.000 0.990 102 V HN 0.468 nan 8.190 nan 0.000 0.453 103 A N 5.218 128.070 122.820 0.054 0.000 1.940 103 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 103 A C 2.040 179.640 177.584 0.026 0.000 1.176 103 A CA 1.500 53.560 52.037 0.038 0.000 0.631 103 A CB -0.294 18.726 19.000 0.032 0.000 0.814 103 A HN 0.795 nan 8.150 nan 0.000 0.446 104 R N -0.906 119.608 120.500 0.024 0.000 2.313 104 R HA 0.337 4.676 4.340 -0.002 0.000 0.199 104 R C 0.472 176.781 176.300 0.014 0.000 0.958 104 R CA 0.339 56.449 56.100 0.017 0.000 1.047 104 R CB -0.089 30.221 30.300 0.015 0.000 0.955 104 R HN 0.488 nan 8.270 nan 0.000 0.481 105 A N -0.502 122.327 122.820 0.016 0.000 2.350 105 A HA 0.706 5.025 4.320 -0.002 0.000 0.318 105 A C 0.523 178.113 177.584 0.009 0.000 1.132 105 A CA -0.331 51.713 52.037 0.011 0.000 0.811 105 A CB 1.344 20.350 19.000 0.010 0.000 1.313 105 A HN 0.124 nan 8.150 nan 0.000 0.454 106 A N 0.732 123.555 122.820 0.004 0.000 1.887 106 A HA 0.286 4.605 4.320 -0.002 0.000 0.212 106 A C 0.677 178.259 177.584 -0.002 0.000 1.198 106 A CA 1.219 53.257 52.037 0.002 0.000 0.628 106 A CB -0.263 18.736 19.000 -0.000 0.000 0.847 106 A HN 0.829 nan 8.150 nan 0.000 0.449 107 N N -2.198 116.498 118.700 -0.008 0.000 2.277 107 N HA 0.517 5.256 4.740 -0.002 0.000 0.286 107 N C -1.213 174.285 175.510 -0.021 0.000 1.140 107 N CA -0.192 52.847 53.050 -0.019 0.000 0.799 107 N CB 3.176 41.647 38.487 -0.026 0.000 1.596 107 N HN 0.342 nan 8.380 nan 0.000 0.473 108 V N -1.727 118.168 119.914 -0.032 0.000 3.114 108 V HA 1.081 5.200 4.120 -0.002 0.000 0.308 108 V C 0.199 176.257 176.094 -0.061 0.000 1.168 108 V CA -0.299 61.979 62.300 -0.036 0.000 1.015 108 V CB 1.337 33.145 31.823 -0.024 0.000 1.050 108 V HN 0.874 nan 8.190 nan 0.000 0.433 109 G N 0.652 109.414 108.800 -0.063 0.000 2.455 109 G HA2 0.624 4.583 3.960 -0.002 0.000 0.223 109 G HA3 0.624 4.583 3.960 -0.002 0.000 0.223 109 G C -0.955 173.900 174.900 -0.075 0.000 1.226 109 G CA 0.460 45.507 45.100 -0.089 0.000 0.948 109 G HN 2.186 nan 8.290 nan 0.000 0.478 110 V N -1.880 117.981 119.914 -0.089 0.000 3.040 110 V HA 0.914 5.033 4.120 -0.002 0.000 0.312 110 V C -0.658 175.397 176.094 -0.064 0.000 1.115 110 V CA -1.200 61.059 62.300 -0.069 0.000 0.998 110 V CB 1.819 33.600 31.823 -0.071 0.000 1.042 110 V HN 0.920 nan 8.190 nan 0.000 0.433 111 I N 3.882 124.426 120.570 -0.043 0.000 2.499 111 I HA 0.657 4.826 4.170 -0.002 0.000 0.288 111 I C -0.590 175.509 176.117 -0.029 0.000 1.048 111 I CA -0.583 60.697 61.300 -0.034 0.000 1.062 111 I CB 1.902 39.892 38.000 -0.017 0.000 1.238 111 I HN 0.852 nan 8.210 nan 0.000 0.426 112 I N 1.930 122.475 120.570 -0.043 0.000 2.828 112 I HA 0.682 4.851 4.170 -0.002 0.000 0.302 112 I C -1.136 174.929 176.117 -0.086 0.000 1.101 112 I CA -0.563 60.709 61.300 -0.046 0.000 1.031 112 I CB 2.470 40.441 38.000 -0.047 0.000 1.231 112 I HN 0.503 nan 8.210 nan 0.000 0.427 113 E N 4.390 124.548 120.200 -0.070 0.000 2.210 113 E HA 0.613 4.962 4.350 -0.002 0.000 0.266 113 E C -1.262 175.273 176.600 -0.109 0.000 0.883 113 E CA -1.072 55.240 56.400 -0.147 0.000 0.761 113 E CB 2.139 31.873 29.700 0.056 0.000 1.156 113 E HN 0.416 nan 8.360 nan 0.000 0.412 114 R N 0.988 121.366 120.500 -0.203 0.000 2.771 114 R HA 0.829 5.168 4.340 -0.002 0.000 0.274 114 R C -0.258 176.017 176.300 -0.042 0.000 0.987 114 R CA -0.960 55.091 56.100 -0.081 0.000 0.908 114 R CB 2.072 32.325 30.300 -0.078 0.000 1.213 114 R HN 0.819 nan 8.270 nan 0.000 0.468 115 G N 0.000 108.833 108.800 0.055 0.000 5.446 115 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 115 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 115 G CA 0.000 45.172 45.100 0.121 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925