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 3ktm_1_A DATA FIRST_RESID 28 DATA SEQUENCE LLAEPQIAMF cGRLNMHMNV QNGKWDSDPS GTKTcIDTKE GILQYcQEVY DATA SEQUENCE PELQITNVVE ANQPVTIQNW cKRGRKQcKT HPHFVIPYRc LVGEFVSDAL DATA SEQUENCE LVPDKcKFLH QERMDVcETH LHWHTVAKET cSEKSTNLHD YGMLLPcGID DATA SEQUENCE KFRGVEFVcc PLAIEGRKLA AALEH 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 28 L HA 0.000 nan 4.340 nan 0.000 0.249 28 L C 0.000 176.839 176.870 -0.051 0.000 1.165 28 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 28 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 29 L N 2.748 123.941 121.223 -0.050 0.000 2.612 29 L HA 0.717 5.056 4.340 -0.002 0.000 0.230 29 L C 0.827 177.652 176.870 -0.075 0.000 1.140 29 L CA 0.843 55.649 54.840 -0.056 0.000 0.896 29 L CB -0.394 41.636 42.059 -0.049 0.000 1.065 29 L HN 0.629 nan 8.230 nan 0.000 0.447 30 A N -0.998 121.769 122.820 -0.087 0.000 2.612 30 A HA 0.528 4.847 4.320 -0.002 0.000 0.293 30 A C -0.849 176.658 177.584 -0.128 0.000 1.075 30 A CA -0.661 51.307 52.037 -0.115 0.000 0.680 30 A CB 0.901 19.815 19.000 -0.143 0.000 1.279 30 A HN 0.052 nan 8.150 nan 0.000 0.411 31 E N 2.380 122.496 120.200 -0.140 0.000 2.259 31 E HA 0.408 4.757 4.350 -0.002 0.000 0.281 31 E C -2.197 174.293 176.600 -0.183 0.000 1.037 31 E CA -1.895 54.417 56.400 -0.148 0.000 0.854 31 E CB 0.776 30.408 29.700 -0.114 0.000 1.051 31 E HN 0.398 nan 8.360 nan 0.000 0.409 32 P HA -0.046 nan 4.420 nan 0.000 0.268 32 P C -1.227 175.970 177.300 -0.172 0.000 1.204 32 P CA 0.341 63.155 63.100 -0.478 0.000 0.768 32 P CB 0.656 31.646 31.700 -1.183 0.000 0.842 33 Q N 2.040 121.913 119.800 0.121 0.000 2.578 33 Q HA 0.613 4.952 4.340 -0.002 0.000 0.284 33 Q C -1.421 174.914 176.000 0.558 0.000 0.960 33 Q CA -1.083 54.902 55.803 0.303 0.000 0.809 33 Q CB 1.161 30.049 28.738 0.249 0.000 1.462 33 Q HN 0.370 nan 8.270 nan 0.000 0.392 34 I N -1.703 119.197 120.570 0.551 0.000 2.646 34 I HA 0.972 5.141 4.170 -0.002 0.000 0.299 34 I C -1.171 175.232 176.117 0.476 0.000 1.036 34 I CA -0.746 60.904 61.300 0.583 0.000 1.074 34 I CB 2.318 40.655 38.000 0.563 0.000 1.258 34 I HN 0.815 nan 8.210 nan 0.000 0.430 35 A N 6.405 129.423 122.820 0.330 0.000 2.393 35 A HA 0.934 5.253 4.320 -0.002 0.000 0.306 35 A C -0.746 177.035 177.584 0.328 0.000 1.050 35 A CA -0.716 51.423 52.037 0.170 0.000 0.724 35 A CB 1.396 20.205 19.000 -0.318 0.000 1.248 35 A HN 0.816 nan 8.150 nan 0.000 0.424 36 M N 1.089 120.903 119.600 0.358 0.000 2.644 36 M HA 0.666 5.144 4.480 -0.002 0.000 0.304 36 M C -1.441 174.964 176.300 0.175 0.000 1.215 36 M CA -0.359 55.141 55.300 0.332 0.000 0.871 36 M CB 2.445 35.145 32.600 0.167 0.000 1.740 36 M HN 0.682 nan 8.290 nan 0.000 0.464 37 F N 1.326 121.165 119.950 -0.186 0.000 3.287 37 F HA 0.403 4.929 4.527 -0.002 0.000 0.379 37 F C -0.887 174.712 175.800 -0.334 0.000 1.268 37 F CA -0.817 56.863 58.000 -0.534 0.000 1.220 37 F CB 0.714 38.910 39.000 -1.340 0.000 1.687 37 F HN 0.602 nan 8.300 nan 0.000 0.648 38 c N 3.951 122.212 118.600 -0.564 0.000 2.437 38 c HA 0.419 4.988 4.570 -0.002 0.000 0.399 38 c C 1.553 175.459 174.090 -0.307 0.000 1.478 38 c CA 1.654 57.768 56.329 -0.358 0.000 1.538 38 c CB -0.448 41.861 42.510 -0.335 0.000 2.506 38 c HN 1.275 nan 8.230 nan 0.000 0.603 39 G N 3.097 111.839 108.800 -0.095 0.000 2.253 39 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.209 39 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.209 39 G C 0.003 174.956 174.900 0.088 0.000 0.997 39 G CA -0.241 44.856 45.100 -0.004 0.000 0.640 39 G HN 0.615 nan 8.290 nan 0.000 0.496 40 R N -0.343 120.245 120.500 0.146 0.000 2.912 40 R HA 0.703 5.042 4.340 -0.002 0.000 0.262 40 R C 0.145 176.595 176.300 0.251 0.000 1.057 40 R CA -0.945 55.293 56.100 0.230 0.000 0.981 40 R CB 0.651 31.148 30.300 0.328 0.000 1.201 40 R HN 0.208 nan 8.270 nan 0.000 0.484 41 L N 2.238 123.621 121.223 0.268 0.000 2.416 41 L HA 0.158 4.497 4.340 -0.002 0.000 0.272 41 L C 0.472 177.513 176.870 0.284 0.000 1.161 41 L CA -0.501 54.464 54.840 0.208 0.000 0.845 41 L CB 0.202 42.356 42.059 0.159 0.000 1.119 41 L HN 0.314 nan 8.230 nan 0.000 0.464 42 N N 3.145 121.956 118.700 0.185 0.000 2.395 42 N HA 0.127 4.866 4.740 -0.002 0.000 0.246 42 N C -0.296 175.357 175.510 0.238 0.000 1.246 42 N CA 0.369 53.552 53.050 0.220 0.000 0.879 42 N CB 0.561 39.049 38.487 0.002 0.000 1.098 42 N HN 0.418 nan 8.380 nan 0.000 0.444 43 M N 1.500 121.195 119.600 0.159 0.000 2.644 43 M HA 0.292 4.771 4.480 -0.002 0.000 0.316 43 M C 0.044 176.582 176.300 0.395 0.000 1.200 43 M CA -0.517 54.817 55.300 0.057 0.000 0.944 43 M CB 1.847 34.148 32.600 -0.499 0.000 1.691 43 M HN 0.655 nan 8.290 nan 0.000 0.471 44 H N 0.771 120.085 119.070 0.406 0.000 2.996 44 H HA 0.461 5.016 4.556 -0.002 0.000 0.368 44 H C -1.773 173.786 175.328 0.384 0.000 1.185 44 H CA -1.026 55.304 56.048 0.471 0.000 1.160 44 H CB 1.341 31.203 29.762 0.167 0.000 1.820 44 H HN 0.637 nan 8.280 nan 0.000 0.547 45 M N 2.962 122.651 119.600 0.148 0.000 2.217 45 M HA 0.131 4.609 4.480 -0.002 0.000 0.352 45 M C -0.092 176.158 176.300 -0.083 0.000 1.376 45 M CA 0.006 55.100 55.300 -0.343 0.000 1.107 45 M CB 0.010 32.347 32.600 -0.439 0.000 1.723 45 M HN 0.638 nan 8.290 nan 0.000 0.461 46 N N 4.685 123.249 118.700 -0.226 0.000 2.405 46 N HA 0.061 4.799 4.740 -0.002 0.000 0.260 46 N C 0.691 176.177 175.510 -0.041 0.000 1.152 46 N CA -0.027 52.974 53.050 -0.081 0.000 0.948 46 N CB 0.741 39.152 38.487 -0.127 0.000 1.111 46 N HN 0.719 nan 8.380 nan 0.000 0.485 47 V N 1.746 121.702 119.914 0.070 0.000 3.305 47 V HA -0.111 4.008 4.120 -0.002 0.000 0.269 47 V C 1.677 177.759 176.094 -0.019 0.000 1.157 47 V CA 1.099 63.404 62.300 0.008 0.000 1.157 47 V CB -0.547 31.297 31.823 0.035 0.000 0.772 47 V HN 0.566 nan 8.190 nan 0.000 0.498 48 Q N 1.959 121.752 119.800 -0.012 0.000 2.107 48 Q HA -0.025 4.314 4.340 -0.002 0.000 0.195 48 Q C 2.206 178.182 176.000 -0.040 0.000 0.964 48 Q CA 1.687 57.478 55.803 -0.021 0.000 0.833 48 Q CB -0.124 28.610 28.738 -0.008 0.000 0.910 48 Q HN 0.888 nan 8.270 nan 0.000 0.465 49 N N -1.153 117.515 118.700 -0.053 0.000 2.387 49 N HA 0.056 4.795 4.740 -0.002 0.000 0.176 49 N C 0.942 176.398 175.510 -0.091 0.000 1.022 49 N CA 1.157 54.169 53.050 -0.063 0.000 0.883 49 N CB 0.329 38.781 38.487 -0.057 0.000 1.019 49 N HN 0.237 nan 8.380 nan 0.000 0.435 50 G N -1.053 107.667 108.800 -0.133 0.000 2.143 50 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.175 50 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.175 50 G C -0.561 174.178 174.900 -0.268 0.000 1.004 50 G CA -0.188 44.798 45.100 -0.190 0.000 0.671 50 G HN 0.300 nan 8.290 nan 0.000 0.512 51 K N -0.733 119.513 120.400 -0.256 0.000 2.238 51 K HA 0.591 4.910 4.320 -0.002 0.000 0.239 51 K C -0.381 176.011 176.600 -0.346 0.000 0.987 51 K CA -0.987 55.141 56.287 -0.266 0.000 0.857 51 K CB 1.128 33.558 32.500 -0.116 0.000 1.154 51 K HN 0.158 nan 8.250 nan 0.000 0.439 52 W N 1.321 122.538 121.300 -0.140 0.000 2.272 52 W HA 0.183 4.842 4.660 -0.002 0.000 0.318 52 W C 0.141 176.501 176.519 -0.265 0.000 1.255 52 W CA -0.089 57.125 57.345 -0.217 0.000 1.200 52 W CB 0.784 30.107 29.460 -0.228 0.000 1.170 52 W HN 0.313 nan 8.180 nan 0.000 0.549 53 D N 0.731 121.047 120.400 -0.140 0.000 2.450 53 D HA 0.322 4.961 4.640 -0.002 0.000 0.238 53 D C -0.730 175.515 176.300 -0.092 0.000 1.020 53 D CA -0.753 53.148 54.000 -0.165 0.000 1.010 53 D CB 1.887 42.542 40.800 -0.240 0.000 1.342 53 D HN 0.149 nan 8.370 nan 0.000 0.530 54 S N -0.528 115.180 115.700 0.014 0.000 2.687 54 S HA 0.201 4.670 4.470 -0.002 0.000 0.283 54 S C -0.494 174.235 174.600 0.216 0.000 1.170 54 S CA -0.623 57.628 58.200 0.085 0.000 1.008 54 S CB 1.028 64.254 63.200 0.043 0.000 1.026 54 S HN 0.385 nan 8.310 nan 0.000 0.541 55 D N 2.369 122.911 120.400 0.236 0.000 2.570 55 D HA 0.081 4.720 4.640 -0.002 0.000 0.243 55 D C -1.527 174.862 176.300 0.148 0.000 1.171 55 D CA -0.795 53.352 54.000 0.245 0.000 0.879 55 D CB 0.811 41.752 40.800 0.236 0.000 1.143 55 D HN 0.220 nan 8.370 nan 0.000 0.511 56 P HA -0.201 nan 4.420 nan 0.000 0.217 56 P C 0.903 178.228 177.300 0.041 0.000 1.151 56 P CA 1.560 64.686 63.100 0.043 0.000 0.849 56 P CB 0.069 31.744 31.700 -0.041 0.000 0.787 57 S N -2.745 112.986 115.700 0.051 0.000 2.556 57 S HA 0.293 4.762 4.470 -0.002 0.000 0.216 57 S C 1.554 176.186 174.600 0.053 0.000 0.970 57 S CA 0.310 58.536 58.200 0.044 0.000 0.912 57 S CB -0.975 62.251 63.200 0.043 0.000 0.790 57 S HN 0.278 nan 8.310 nan 0.000 0.504 58 G N 1.506 110.348 108.800 0.069 0.000 2.249 58 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.273 58 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.273 58 G C 0.590 175.526 174.900 0.060 0.000 1.036 58 G CA 1.052 46.192 45.100 0.068 0.000 0.824 58 G HN 1.183 nan 8.290 nan 0.000 0.504 59 T N -4.276 110.316 114.554 0.062 0.000 2.992 59 T HA 0.336 4.685 4.350 -0.002 0.000 0.255 59 T C 0.695 175.414 174.700 0.032 0.000 0.938 59 T CA 0.129 62.257 62.100 0.045 0.000 0.895 59 T CB 0.623 69.514 68.868 0.038 0.000 1.221 59 T HN 0.182 nan 8.240 nan 0.000 0.512 60 K N 3.350 123.772 120.400 0.037 0.000 2.349 60 K HA 0.515 4.834 4.320 -0.002 0.000 0.288 60 K C -0.119 176.433 176.600 -0.079 0.000 1.058 60 K CA 0.043 56.306 56.287 -0.040 0.000 0.953 60 K CB 1.034 33.491 32.500 -0.072 0.000 0.997 60 K HN 0.280 nan 8.250 nan 0.000 0.477 61 T N 0.776 115.275 114.554 -0.091 0.000 2.923 61 T HA 0.174 4.523 4.350 -0.002 0.000 0.281 61 T C 0.454 175.082 174.700 -0.119 0.000 0.995 61 T CA -0.769 61.291 62.100 -0.065 0.000 0.985 61 T CB 0.783 69.628 68.868 -0.039 0.000 1.114 61 T HN 0.808 nan 8.240 nan 0.000 0.548 62 c N 1.218 119.773 118.600 -0.076 0.000 2.608 62 c HA 0.360 4.929 4.570 -0.002 0.000 0.407 62 c C 0.307 174.334 174.090 -0.104 0.000 1.322 62 c CA -0.962 55.317 56.329 -0.083 0.000 1.778 62 c CB -1.841 40.617 42.510 -0.086 0.000 2.654 62 c HN 0.633 nan 8.230 nan 0.000 0.622 63 I N 2.837 123.345 120.570 -0.104 0.000 2.460 63 I HA 0.306 4.475 4.170 -0.002 0.000 0.298 63 I C 0.886 176.961 176.117 -0.071 0.000 0.989 63 I CA 0.075 61.316 61.300 -0.099 0.000 1.173 63 I CB 1.389 39.317 38.000 -0.120 0.000 1.338 63 I HN 0.732 nan 8.210 nan 0.000 0.456 64 D N 2.007 122.371 120.400 -0.059 0.000 2.366 64 D HA -0.005 4.634 4.640 -0.002 0.000 0.205 64 D C 0.565 176.844 176.300 -0.036 0.000 1.022 64 D CA 0.624 54.599 54.000 -0.041 0.000 0.868 64 D CB 0.524 41.302 40.800 -0.036 0.000 0.953 64 D HN 0.654 nan 8.370 nan 0.000 0.514 65 T N -2.532 111.992 114.554 -0.049 0.000 2.924 65 T HA 0.348 4.697 4.350 -0.002 0.000 0.291 65 T C 0.947 175.603 174.700 -0.074 0.000 1.045 65 T CA -0.760 61.314 62.100 -0.044 0.000 1.015 65 T CB 2.040 70.890 68.868 -0.030 0.000 1.103 65 T HN -0.345 nan 8.240 nan 0.000 0.496 66 K N 0.947 121.313 120.400 -0.057 0.000 2.147 66 K HA -0.067 4.251 4.320 -0.002 0.000 0.205 66 K C 1.914 178.480 176.600 -0.057 0.000 1.049 66 K CA 1.373 57.615 56.287 -0.075 0.000 0.936 66 K CB -0.325 32.166 32.500 -0.016 0.000 0.722 66 K HN 0.887 nan 8.250 nan 0.000 0.446 67 E N 0.023 120.202 120.200 -0.034 0.000 2.106 67 E HA -0.115 4.233 4.350 -0.002 0.000 0.192 67 E C 1.948 178.540 176.600 -0.012 0.000 0.984 67 E CA 1.144 57.533 56.400 -0.018 0.000 0.806 67 E CB -0.094 29.599 29.700 -0.013 0.000 0.750 67 E HN 0.354 nan 8.360 nan 0.000 0.458 68 G N 1.056 109.843 108.800 -0.023 0.000 2.403 68 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 68 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 68 G C 1.573 176.477 174.900 0.007 0.000 1.154 68 G CA 0.528 45.622 45.100 -0.009 0.000 0.784 68 G HN 0.212 nan 8.290 nan 0.000 0.538 69 I N 0.186 120.723 120.570 -0.056 0.000 2.226 69 I HA -0.119 4.049 4.170 -0.002 0.000 0.245 69 I C 2.555 178.691 176.117 0.031 0.000 1.100 69 I CA 0.585 61.845 61.300 -0.066 0.000 1.374 69 I CB -0.190 37.604 38.000 -0.343 0.000 1.057 69 I HN 0.175 nan 8.210 nan 0.000 0.413 70 L N 0.802 122.031 121.223 0.010 0.000 2.083 70 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 70 L C 2.456 179.365 176.870 0.065 0.000 1.083 70 L CA 1.830 56.698 54.840 0.046 0.000 0.752 70 L CB -0.693 41.384 42.059 0.030 0.000 0.899 70 L HN 0.235 nan 8.230 nan 0.000 0.433 71 Q N -1.864 117.974 119.800 0.063 0.000 2.079 71 Q HA -0.251 4.088 4.340 -0.002 0.000 0.200 71 Q C 2.174 178.229 176.000 0.092 0.000 0.974 71 Q CA 1.935 57.778 55.803 0.066 0.000 0.840 71 Q CB -0.505 28.269 28.738 0.059 0.000 0.898 71 Q HN 0.576 nan 8.270 nan 0.000 0.430 72 Y N 0.761 121.062 120.300 0.002 0.000 2.165 72 Y HA -0.303 4.245 4.550 -0.002 0.000 0.286 72 Y C 2.291 178.204 175.900 0.022 0.000 1.155 72 Y CA 0.764 58.865 58.100 0.001 0.000 1.164 72 Y CB -0.586 37.879 38.460 0.007 0.000 0.978 72 Y HN 0.161 nan 8.280 nan 0.000 0.513 73 c N 0.318 118.946 118.600 0.047 0.000 2.413 73 c HA -0.266 4.303 4.570 -0.002 0.000 0.277 73 c C 2.682 176.816 174.090 0.073 0.000 1.228 73 c CA 1.762 58.152 56.329 0.102 0.000 1.731 73 c CB -1.149 41.469 42.510 0.180 0.000 2.042 73 c HN 0.630 nan 8.230 nan 0.000 0.468 74 Q N -0.113 119.711 119.800 0.040 0.000 2.170 74 Q HA -0.194 4.144 4.340 -0.002 0.000 0.203 74 Q C 2.239 178.209 176.000 -0.051 0.000 0.976 74 Q CA 1.144 56.963 55.803 0.027 0.000 0.858 74 Q CB -0.279 28.476 28.738 0.027 0.000 0.907 74 Q HN 0.686 nan 8.270 nan 0.000 0.433 75 E N 0.416 120.540 120.200 -0.126 0.000 2.072 75 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 75 E C 1.955 178.368 176.600 -0.311 0.000 0.985 75 E CA 0.966 57.261 56.400 -0.176 0.000 0.801 75 E CB 0.254 29.867 29.700 -0.145 0.000 0.750 75 E HN 0.165 nan 8.360 nan 0.000 0.452 76 V N 0.170 119.760 119.914 -0.540 0.000 2.667 76 V HA -0.184 3.934 4.120 -0.002 0.000 0.252 76 V C 0.492 176.102 176.094 -0.805 0.000 1.065 76 V CA 1.196 63.007 62.300 -0.816 0.000 1.083 76 V CB -0.344 30.744 31.823 -1.225 0.000 0.692 76 V HN 0.221 nan 8.190 nan 0.000 0.468 77 Y N 0.369 120.558 120.300 -0.186 0.000 2.553 77 Y HA 0.340 4.888 4.550 -0.002 0.000 0.369 77 Y C -1.328 174.527 175.900 -0.075 0.000 0.964 77 Y CA -2.679 55.359 58.100 -0.102 0.000 1.156 77 Y CB 0.232 38.654 38.460 -0.064 0.000 1.218 77 Y HN 0.180 nan 8.280 nan 0.000 0.630 78 P HA -0.230 nan 4.420 nan 0.000 0.221 78 P C 1.007 178.322 177.300 0.024 0.000 1.145 78 P CA 1.455 64.555 63.100 0.000 0.000 0.795 78 P CB 0.564 32.244 31.700 -0.033 0.000 0.775 79 E N -0.780 119.446 120.200 0.042 0.000 2.502 79 E HA 0.088 4.437 4.350 -0.002 0.000 0.194 79 E C 0.424 177.046 176.600 0.037 0.000 1.062 79 E CA -0.050 56.371 56.400 0.035 0.000 0.867 79 E CB -0.067 29.654 29.700 0.034 0.000 0.888 79 E HN 0.267 nan 8.360 nan 0.000 0.510 80 L N 0.649 121.905 121.223 0.055 0.000 2.333 80 L HA 0.336 4.675 4.340 -0.002 0.000 0.269 80 L C 0.045 176.931 176.870 0.026 0.000 1.010 80 L CA -0.774 54.082 54.840 0.027 0.000 0.818 80 L CB 1.786 43.845 42.059 0.000 0.000 1.306 80 L HN -0.124 nan 8.230 nan 0.000 0.430 81 Q N 2.794 122.601 119.800 0.011 0.000 2.681 81 Q HA 0.241 4.579 4.340 -0.002 0.000 0.222 81 Q C -0.784 175.228 176.000 0.021 0.000 1.258 81 Q CA -0.700 55.113 55.803 0.017 0.000 1.014 81 Q CB 0.345 29.091 28.738 0.014 0.000 1.384 81 Q HN 0.369 nan 8.270 nan 0.000 0.570 82 I N 3.457 124.046 120.570 0.032 0.000 2.505 82 I HA -0.034 4.134 4.170 -0.002 0.000 0.287 82 I C 1.523 177.670 176.117 0.050 0.000 1.104 82 I CA 0.564 61.888 61.300 0.040 0.000 1.387 82 I CB 0.498 38.535 38.000 0.062 0.000 1.404 82 I HN 0.524 nan 8.210 nan 0.000 0.528 83 T N 1.663 116.254 114.554 0.063 0.000 3.010 83 T HA 0.226 4.574 4.350 -0.002 0.000 0.257 83 T C 0.651 175.401 174.700 0.084 0.000 1.020 83 T CA -0.210 61.931 62.100 0.069 0.000 0.938 83 T CB 0.369 69.283 68.868 0.078 0.000 1.049 83 T HN 0.554 nan 8.240 nan 0.000 0.522 84 N N 0.078 118.842 118.700 0.107 0.000 3.501 84 N HA 0.399 5.138 4.740 -0.002 0.000 0.235 84 N C -2.096 173.510 175.510 0.159 0.000 1.442 84 N CA -0.012 53.111 53.050 0.122 0.000 0.872 84 N CB 1.709 40.290 38.487 0.157 0.000 1.414 84 N HN 0.327 nan 8.380 nan 0.000 0.485 85 V N -1.862 118.165 119.914 0.188 0.000 3.114 85 V HA 0.946 5.064 4.120 -0.002 0.000 0.308 85 V C -1.139 175.167 176.094 0.354 0.000 1.168 85 V CA -0.664 61.778 62.300 0.237 0.000 1.015 85 V CB 1.562 33.490 31.823 0.175 0.000 1.050 85 V HN 0.470 nan 8.190 nan 0.000 0.433 86 V N 1.251 121.381 119.914 0.360 0.000 2.924 86 V HA 0.589 4.707 4.120 -0.002 0.000 0.300 86 V C -0.515 175.652 176.094 0.122 0.000 1.227 86 V CA -0.273 62.226 62.300 0.332 0.000 0.954 86 V CB 2.196 34.185 31.823 0.276 0.000 1.055 86 V HN 1.193 nan 8.190 nan 0.000 0.429 87 E N 3.316 123.446 120.200 -0.118 0.000 2.437 87 E HA 0.486 4.835 4.350 -0.002 0.000 0.263 87 E C 0.440 176.741 176.600 -0.498 0.000 1.030 87 E CA 0.861 56.961 56.400 -0.500 0.000 0.934 87 E CB 0.869 30.176 29.700 -0.656 0.000 0.943 87 E HN 1.015 nan 8.360 nan 0.000 0.444 88 A N 2.699 125.319 122.820 -0.334 0.000 2.332 88 A HA 0.115 4.434 4.320 -0.002 0.000 0.258 88 A C 0.629 178.093 177.584 -0.200 0.000 1.087 88 A CA -0.465 51.447 52.037 -0.209 0.000 0.802 88 A CB 0.326 19.257 19.000 -0.115 0.000 1.042 88 A HN 0.636 nan 8.150 nan 0.000 0.489 89 N N 0.002 118.617 118.700 -0.141 0.000 2.409 89 N HA -0.019 4.720 4.740 -0.002 0.000 0.179 89 N C 0.116 175.595 175.510 -0.051 0.000 1.032 89 N CA 0.889 53.895 53.050 -0.074 0.000 0.898 89 N CB 0.051 38.386 38.487 -0.254 0.000 0.971 89 N HN 0.771 nan 8.380 nan 0.000 0.441 90 Q N -0.155 119.589 119.800 -0.094 0.000 2.379 90 Q HA 0.470 4.808 4.340 -0.002 0.000 0.278 90 Q C -3.194 172.693 176.000 -0.187 0.000 1.068 90 Q CA -1.972 53.762 55.803 -0.115 0.000 0.816 90 Q CB 1.913 30.603 28.738 -0.080 0.000 1.387 90 Q HN -0.101 nan 8.270 nan 0.000 0.413 91 P HA 0.279 nan 4.420 nan 0.000 0.274 91 P C -0.692 176.204 177.300 -0.673 0.000 1.237 91 P CA -0.370 62.356 63.100 -0.623 0.000 0.793 91 P CB 1.418 32.494 31.700 -1.039 0.000 0.977 92 V N 1.049 120.658 119.914 -0.508 0.000 3.074 92 V HA 0.551 4.669 4.120 -0.002 0.000 0.314 92 V C -0.729 175.405 176.094 0.067 0.000 1.117 92 V CA -0.568 61.672 62.300 -0.100 0.000 1.014 92 V CB 2.396 34.302 31.823 0.139 0.000 1.057 92 V HN 0.709 nan 8.190 nan 0.000 0.438 93 T N 4.830 119.604 114.554 0.367 0.000 2.758 93 T HA 0.681 5.029 4.350 -0.002 0.000 0.285 93 T C -0.443 174.402 174.700 0.241 0.000 0.981 93 T CA -0.169 62.188 62.100 0.430 0.000 0.965 93 T CB 0.722 69.827 68.868 0.394 0.000 0.927 93 T HN 0.513 nan 8.240 nan 0.000 0.448 94 I N 2.701 123.402 120.570 0.218 0.000 2.433 94 I HA 0.350 4.518 4.170 -0.002 0.000 0.292 94 I C 0.038 176.271 176.117 0.193 0.000 1.001 94 I CA -0.867 60.456 61.300 0.039 0.000 1.119 94 I CB 2.074 39.860 38.000 -0.356 0.000 1.289 94 I HN 0.546 nan 8.210 nan 0.000 0.438 95 Q N 4.533 124.353 119.800 0.034 0.000 2.359 95 Q HA 0.473 4.812 4.340 -0.002 0.000 0.275 95 Q C -0.498 175.479 176.000 -0.038 0.000 1.082 95 Q CA -0.926 54.922 55.803 0.075 0.000 0.849 95 Q CB 1.474 30.250 28.738 0.064 0.000 1.377 95 Q HN 0.535 nan 8.270 nan 0.000 0.452 96 N N -0.238 118.498 118.700 0.059 0.000 2.816 96 N HA -0.143 4.595 4.740 -0.002 0.000 0.247 96 N C -1.819 173.695 175.510 0.006 0.000 1.100 96 N CA 0.527 53.594 53.050 0.029 0.000 0.687 96 N CB -1.176 37.303 38.487 -0.013 0.000 1.003 96 N HN 0.511 nan 8.380 nan 0.000 0.554 97 W N 0.744 122.024 121.300 -0.032 0.000 2.303 97 W HA 0.286 4.945 4.660 -0.002 0.000 0.318 97 W C 1.061 177.582 176.519 0.004 0.000 1.362 97 W CA -0.290 57.046 57.345 -0.016 0.000 1.234 97 W CB 0.533 29.969 29.460 -0.040 0.000 1.248 97 W HN 0.092 nan 8.180 nan 0.000 0.546 98 c N 3.448 122.175 118.600 0.210 0.000 2.443 98 c HA 0.520 5.089 4.570 -0.002 0.000 0.369 98 c C 0.479 174.671 174.090 0.169 0.000 1.241 98 c CA -1.012 55.407 56.329 0.149 0.000 2.413 98 c CB 0.736 43.306 42.510 0.100 0.000 2.451 98 c HN 0.608 nan 8.230 nan 0.000 0.595 99 K N 1.111 121.583 120.400 0.120 0.000 2.259 99 K HA 0.428 4.747 4.320 -0.002 0.000 0.252 99 K C -0.203 176.445 176.600 0.080 0.000 0.936 99 K CA -0.527 55.823 56.287 0.104 0.000 0.810 99 K CB 0.860 33.410 32.500 0.084 0.000 1.143 99 K HN 0.727 nan 8.250 nan 0.000 0.427 100 R N 2.128 122.670 120.500 0.070 0.000 2.484 100 R HA 0.072 4.410 4.340 -0.002 0.000 0.293 100 R C 0.607 176.933 176.300 0.044 0.000 1.023 100 R CA 1.925 58.058 56.100 0.054 0.000 1.037 100 R CB 0.019 30.345 30.300 0.043 0.000 0.951 100 R HN 0.977 nan 8.270 nan 0.000 0.418 101 G N 3.767 112.591 108.800 0.040 0.000 2.729 101 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.216 101 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.216 101 G C 0.136 175.058 174.900 0.036 0.000 1.252 101 G CA -0.114 45.007 45.100 0.034 0.000 0.751 101 G HN 0.603 nan 8.290 nan 0.000 0.527 102 R N 1.180 121.705 120.500 0.041 0.000 2.623 102 R HA 0.306 4.644 4.340 -0.002 0.000 0.271 102 R C 1.459 177.784 176.300 0.042 0.000 1.043 102 R CA 0.242 56.367 56.100 0.042 0.000 1.083 102 R CB 0.476 30.805 30.300 0.049 0.000 0.974 102 R HN 0.277 nan 8.270 nan 0.000 0.436 103 K N 1.649 122.071 120.400 0.036 0.000 2.137 103 K HA -0.048 4.271 4.320 -0.002 0.000 0.202 103 K C 0.440 177.062 176.600 0.037 0.000 1.052 103 K CA 0.951 57.259 56.287 0.034 0.000 0.961 103 K CB 0.236 32.753 32.500 0.028 0.000 0.741 103 K HN 0.558 nan 8.250 nan 0.000 0.452 104 Q N 0.736 120.560 119.800 0.039 0.000 2.295 104 Q HA 0.087 4.426 4.340 -0.002 0.000 0.259 104 Q C -0.873 175.159 176.000 0.054 0.000 0.976 104 Q CA -0.123 55.706 55.803 0.042 0.000 0.923 104 Q CB 0.836 29.598 28.738 0.040 0.000 1.185 104 Q HN 0.175 nan 8.270 nan 0.000 0.410 105 c N 5.589 124.221 118.600 0.054 0.000 2.125 105 c HA 0.197 4.766 4.570 -0.002 0.000 0.355 105 c C 0.337 174.468 174.090 0.068 0.000 1.047 105 c CA -1.022 55.348 56.329 0.068 0.000 1.501 105 c CB -1.245 41.299 42.510 0.056 0.000 1.783 105 c HN 0.636 nan 8.230 nan 0.000 0.455 106 K N 0.383 120.830 120.400 0.079 0.000 2.412 106 K HA 0.143 4.462 4.320 -0.002 0.000 0.281 106 K C -0.112 176.546 176.600 0.097 0.000 1.027 106 K CA 0.295 56.630 56.287 0.080 0.000 0.989 106 K CB 0.117 32.672 32.500 0.090 0.000 0.935 106 K HN 0.441 nan 8.250 nan 0.000 0.475 107 T N 4.119 118.714 114.554 0.068 0.000 3.826 107 T HA -0.069 4.280 4.350 -0.002 0.000 0.239 107 T C -0.433 174.310 174.700 0.072 0.000 1.007 107 T CA 0.025 62.163 62.100 0.062 0.000 1.171 107 T CB -0.818 68.068 68.868 0.031 0.000 1.153 107 T HN 0.520 nan 8.240 nan 0.000 0.854 108 H N 3.589 122.628 119.070 -0.051 0.000 2.439 108 H HA 0.334 4.889 4.556 -0.002 0.000 0.239 108 H C -2.775 172.358 175.328 -0.325 0.000 1.432 108 H CA -3.096 52.849 56.048 -0.171 0.000 1.373 108 H CB 0.225 29.870 29.762 -0.195 0.000 1.463 108 H HN 0.209 nan 8.280 nan 0.000 0.530 109 P HA -0.077 nan 4.420 nan 0.000 0.263 109 P C -0.495 176.716 177.300 -0.148 0.000 1.162 109 P CA 1.064 64.172 63.100 0.014 0.000 0.758 109 P CB 0.272 31.987 31.700 0.025 0.000 0.773 110 H N 1.629 120.778 119.070 0.132 0.000 2.806 110 H HA 0.366 4.921 4.556 -0.002 0.000 0.367 110 H C -1.026 174.449 175.328 0.246 0.000 1.136 110 H CA -0.527 55.516 56.048 -0.008 0.000 1.178 110 H CB 1.000 30.405 29.762 -0.595 0.000 1.718 110 H HN 0.241 nan 8.280 nan 0.000 0.540 111 F N 3.944 124.006 119.950 0.186 0.000 2.361 111 F HA 0.382 4.908 4.527 -0.002 0.000 0.364 111 F C -0.148 175.729 175.800 0.128 0.000 1.120 111 F CA -0.721 57.364 58.000 0.143 0.000 1.102 111 F CB 0.268 39.341 39.000 0.122 0.000 1.183 111 F HN 0.258 nan 8.300 nan 0.000 0.476 112 V N 3.784 123.688 119.914 -0.017 0.000 3.078 112 V HA 0.609 4.728 4.120 -0.002 0.000 0.311 112 V C -0.559 175.433 176.094 -0.170 0.000 1.138 112 V CA -1.159 61.115 62.300 -0.044 0.000 1.007 112 V CB 2.180 34.056 31.823 0.087 0.000 1.045 112 V HN 0.467 nan 8.190 nan 0.000 0.432 113 I N 3.254 123.739 120.570 -0.142 0.000 2.297 113 I HA 0.446 4.615 4.170 -0.002 0.000 0.291 113 I C -2.162 173.849 176.117 -0.176 0.000 1.033 113 I CA -1.615 59.574 61.300 -0.185 0.000 1.253 113 I CB 1.429 39.309 38.000 -0.200 0.000 1.396 113 I HN 0.541 nan 8.210 nan 0.000 0.476 114 P HA 0.140 nan 4.420 nan 0.000 0.274 114 P C -1.357 175.889 177.300 -0.089 0.000 1.260 114 P CA -0.107 63.014 63.100 0.034 0.000 0.793 114 P CB 0.421 32.260 31.700 0.232 0.000 1.048 115 Y N -0.298 120.089 120.300 0.144 0.000 2.341 115 Y HA 0.393 4.942 4.550 -0.002 0.000 0.338 115 Y C 0.912 176.893 175.900 0.135 0.000 0.965 115 Y CA -0.534 57.635 58.100 0.114 0.000 1.108 115 Y CB 1.612 40.153 38.460 0.135 0.000 1.180 115 Y HN 0.061 nan 8.280 nan 0.000 0.458 116 R N 2.132 122.762 120.500 0.216 0.000 2.340 116 R HA 0.369 4.708 4.340 -0.002 0.000 0.300 116 R C -1.108 175.289 176.300 0.162 0.000 1.069 116 R CA -0.442 55.745 56.100 0.145 0.000 0.984 116 R CB 0.509 30.848 30.300 0.065 0.000 1.003 116 R HN 0.600 nan 8.270 nan 0.000 0.459 117 c N 5.570 124.231 118.600 0.102 0.000 2.227 117 c HA 0.259 4.827 4.570 -0.002 0.000 0.333 117 c C 0.624 174.727 174.090 0.021 0.000 1.145 117 c CA -0.829 55.545 56.329 0.074 0.000 1.643 117 c CB -1.181 41.338 42.510 0.015 0.000 2.185 117 c HN 0.639 nan 8.230 nan 0.000 0.497 118 L N 4.306 125.579 121.223 0.083 0.000 2.416 118 L HA 0.414 4.753 4.340 -0.002 0.000 0.272 118 L C 0.422 177.318 176.870 0.043 0.000 1.161 118 L CA 0.142 55.028 54.840 0.076 0.000 0.845 118 L CB 0.384 42.556 42.059 0.189 0.000 1.119 118 L HN 0.555 nan 8.230 nan 0.000 0.464 119 V N 0.867 120.780 119.914 -0.002 0.000 2.581 119 V HA 0.959 5.077 4.120 -0.002 0.000 0.303 119 V C 0.482 176.579 176.094 0.004 0.000 1.041 119 V CA 0.273 62.568 62.300 -0.010 0.000 0.907 119 V CB 1.016 32.807 31.823 -0.052 0.000 0.994 119 V HN 1.028 nan 8.190 nan 0.000 0.442 120 G N 3.311 112.123 108.800 0.019 0.000 2.575 120 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.267 120 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.267 120 G C 0.011 174.943 174.900 0.052 0.000 1.264 120 G CA 0.538 45.652 45.100 0.024 0.000 0.935 120 G HN 1.602 nan 8.290 nan 0.000 0.568 121 E N -0.199 120.027 120.200 0.043 0.000 2.417 121 E HA 0.287 4.635 4.350 -0.002 0.000 0.261 121 E C 0.080 176.732 176.600 0.085 0.000 1.000 121 E CA -0.539 55.905 56.400 0.074 0.000 0.919 121 E CB 0.143 29.870 29.700 0.046 0.000 0.955 121 E HN 0.499 nan 8.360 nan 0.000 0.455 122 F N 4.961 124.930 119.950 0.031 0.000 2.578 122 F HA 0.176 4.702 4.527 -0.002 0.000 0.376 122 F C -0.841 174.976 175.800 0.029 0.000 1.085 122 F CA 0.034 58.061 58.000 0.045 0.000 1.260 122 F CB 0.583 39.630 39.000 0.079 0.000 1.095 122 F HN 0.135 nan 8.300 nan 0.000 0.573 123 V N 5.535 124.897 119.914 -0.920 0.000 2.686 123 V HA 0.265 4.383 4.120 -0.002 0.000 0.306 123 V C -0.615 174.939 176.094 -0.900 0.000 1.065 123 V CA -0.970 60.971 62.300 -0.598 0.000 0.894 123 V CB 1.941 33.588 31.823 -0.294 0.000 1.004 123 V HN 0.905 nan 8.190 nan 0.000 0.424 124 S N 2.540 117.987 115.700 -0.422 0.000 2.568 124 S HA 0.204 4.672 4.470 -0.002 0.000 0.282 124 S C -0.192 174.303 174.600 -0.175 0.000 1.338 124 S CA -0.691 57.399 58.200 -0.184 0.000 1.045 124 S CB 0.342 63.588 63.200 0.077 0.000 0.873 124 S HN 0.688 nan 8.310 nan 0.000 0.516 125 D N 1.579 121.909 120.400 -0.116 0.000 2.472 125 D HA 0.355 4.993 4.640 -0.002 0.000 0.237 125 D C 0.355 176.621 176.300 -0.057 0.000 1.141 125 D CA 0.461 54.403 54.000 -0.097 0.000 0.875 125 D CB 0.532 41.286 40.800 -0.076 0.000 1.192 125 D HN 0.820 nan 8.370 nan 0.000 0.450 126 A N 2.750 125.525 122.820 -0.076 0.000 2.363 126 A HA 0.538 4.857 4.320 -0.002 0.000 0.270 126 A C -0.148 177.412 177.584 -0.040 0.000 1.121 126 A CA -0.474 51.517 52.037 -0.077 0.000 0.800 126 A CB 0.266 19.211 19.000 -0.091 0.000 1.052 126 A HN 0.522 nan 8.150 nan 0.000 0.493 127 L N 2.437 123.647 121.223 -0.020 0.000 2.362 127 L HA 0.462 4.801 4.340 -0.002 0.000 0.271 127 L C -0.549 176.341 176.870 0.033 0.000 1.002 127 L CA -0.619 54.248 54.840 0.046 0.000 0.818 127 L CB 1.667 43.828 42.059 0.171 0.000 1.298 127 L HN 0.565 nan 8.230 nan 0.000 0.420 128 L N 2.925 124.191 121.223 0.072 0.000 2.319 128 L HA 0.303 4.642 4.340 -0.002 0.000 0.280 128 L C -0.406 176.540 176.870 0.127 0.000 1.099 128 L CA -0.468 54.417 54.840 0.074 0.000 0.828 128 L CB 1.420 43.536 42.059 0.094 0.000 1.150 128 L HN 0.312 nan 8.230 nan 0.000 0.442 129 V N 5.368 125.319 119.914 0.061 0.000 2.294 129 V HA 0.265 4.384 4.120 -0.002 0.000 0.272 129 V C -1.710 174.388 176.094 0.007 0.000 1.027 129 V CA -1.478 60.862 62.300 0.066 0.000 0.823 129 V CB 0.906 32.763 31.823 0.057 0.000 1.030 129 V HN 0.649 nan 8.190 nan 0.000 0.457 130 P HA 0.181 nan 4.420 nan 0.000 0.271 130 P C -0.415 176.857 177.300 -0.046 0.000 1.218 130 P CA -0.425 62.626 63.100 -0.081 0.000 0.780 130 P CB 0.699 32.279 31.700 -0.200 0.000 0.901 131 D N 2.902 123.282 120.400 -0.033 0.000 2.571 131 D HA -0.069 4.570 4.640 -0.002 0.000 0.231 131 D C 1.047 177.338 176.300 -0.015 0.000 1.133 131 D CA 0.682 54.672 54.000 -0.018 0.000 0.862 131 D CB 0.195 40.986 40.800 -0.015 0.000 1.179 131 D HN 0.305 nan 8.370 nan 0.000 0.474 132 K N -1.167 119.231 120.400 -0.003 0.000 3.553 132 K HA -0.164 4.155 4.320 -0.002 0.000 0.303 132 K C -0.066 176.540 176.600 0.011 0.000 1.327 132 K CA 0.547 56.836 56.287 0.004 0.000 0.983 132 K CB -2.392 30.109 32.500 0.001 0.000 1.275 132 K HN 0.513 nan 8.250 nan 0.000 0.453 133 c N 1.162 119.768 118.600 0.009 0.000 2.362 133 c HA 0.586 5.154 4.570 -0.002 0.000 0.363 133 c C 0.825 174.944 174.090 0.049 0.000 1.220 133 c CA -0.626 55.719 56.329 0.027 0.000 2.379 133 c CB 1.044 43.563 42.510 0.015 0.000 2.351 133 c HN 0.167 nan 8.230 nan 0.000 0.582 134 K N 0.371 120.808 120.400 0.062 0.000 2.324 134 K HA 0.514 4.833 4.320 -0.002 0.000 0.253 134 K C -0.954 175.689 176.600 0.071 0.000 0.932 134 K CA -0.142 56.184 56.287 0.065 0.000 0.799 134 K CB 1.058 33.578 32.500 0.033 0.000 1.154 134 K HN 0.543 nan 8.250 nan 0.000 0.425 135 F N 4.762 124.675 119.950 -0.062 0.000 2.424 135 F HA 0.450 4.976 4.527 -0.002 0.000 0.356 135 F C -0.943 174.745 175.800 -0.188 0.000 1.110 135 F CA -0.317 57.618 58.000 -0.109 0.000 1.161 135 F CB 0.290 39.254 39.000 -0.060 0.000 1.115 135 F HN 0.256 nan 8.300 nan 0.000 0.507 136 L N 5.955 126.571 121.223 -1.012 0.000 2.283 136 L HA 0.624 4.962 4.340 -0.002 0.000 0.259 136 L C -0.892 175.196 176.870 -1.304 0.000 1.027 136 L CA -1.117 53.107 54.840 -1.026 0.000 0.828 136 L CB 2.447 43.908 42.059 -0.997 0.000 1.380 136 L HN 0.617 nan 8.230 nan 0.000 0.425 137 H N -0.290 118.326 119.070 -0.756 0.000 3.068 137 H HA 0.510 5.064 4.556 -0.002 0.000 0.342 137 H C -2.010 173.297 175.328 -0.034 0.000 1.284 137 H CA -0.935 54.890 56.048 -0.372 0.000 1.181 137 H CB 1.987 31.552 29.762 -0.329 0.000 1.898 137 H HN 0.603 nan 8.280 nan 0.000 0.540 138 Q N 1.182 121.045 119.800 0.104 0.000 2.359 138 Q HA 0.422 4.761 4.340 -0.002 0.000 0.274 138 Q C -1.221 174.801 176.000 0.036 0.000 1.074 138 Q CA -0.793 55.061 55.803 0.084 0.000 0.810 138 Q CB 3.511 32.382 28.738 0.222 0.000 1.342 138 Q HN 0.806 nan 8.270 nan 0.000 0.427 139 E N 1.310 121.555 120.200 0.075 0.000 2.423 139 E HA 0.698 5.047 4.350 -0.002 0.000 0.280 139 E C -1.252 175.425 176.600 0.128 0.000 1.030 139 E CA -1.120 55.304 56.400 0.041 0.000 0.812 139 E CB 2.111 31.828 29.700 0.029 0.000 1.313 139 E HN 0.405 nan 8.360 nan 0.000 0.456 140 R N 0.721 121.310 120.500 0.149 0.000 2.522 140 R HA 0.165 4.504 4.340 -0.002 0.000 0.273 140 R C 0.299 176.671 176.300 0.119 0.000 1.133 140 R CA -0.614 55.573 56.100 0.144 0.000 0.969 140 R CB 1.213 31.625 30.300 0.187 0.000 1.235 140 R HN 0.689 nan 8.270 nan 0.000 0.433 141 M N 0.052 119.702 119.600 0.083 0.000 2.460 141 M HA -0.023 4.456 4.480 -0.002 0.000 0.263 141 M C 0.669 177.006 176.300 0.061 0.000 1.071 141 M CA 1.433 56.771 55.300 0.063 0.000 1.096 141 M CB -0.297 32.331 32.600 0.047 0.000 1.408 141 M HN 0.452 nan 8.290 nan 0.000 0.463 142 D N 0.688 121.129 120.400 0.069 0.000 2.463 142 D HA 0.223 4.862 4.640 -0.002 0.000 0.224 142 D C -0.084 176.253 176.300 0.061 0.000 1.174 142 D CA -0.173 53.859 54.000 0.054 0.000 0.829 142 D CB -0.389 40.434 40.800 0.039 0.000 0.993 142 D HN 0.358 nan 8.370 nan 0.000 0.497 143 V N -2.584 117.393 119.914 0.104 0.000 2.604 143 V HA 0.635 4.754 4.120 -0.002 0.000 0.305 143 V C -0.912 175.272 176.094 0.149 0.000 1.043 143 V CA -1.136 61.228 62.300 0.105 0.000 0.888 143 V CB 1.565 33.479 31.823 0.151 0.000 0.995 143 V HN 0.187 nan 8.190 nan 0.000 0.429 144 c N 5.451 124.096 118.600 0.075 0.000 2.534 144 c HA 0.723 5.292 4.570 -0.002 0.000 0.309 144 c C -0.323 173.791 174.090 0.039 0.000 1.072 144 c CA -0.073 56.311 56.329 0.093 0.000 1.441 144 c CB -0.258 42.266 42.510 0.023 0.000 1.906 144 c HN 1.065 nan 8.230 nan 0.000 0.429 145 E N 1.591 121.870 120.200 0.132 0.000 2.316 145 E HA 0.501 4.849 4.350 -0.002 0.000 0.258 145 E C 0.164 176.882 176.600 0.196 0.000 0.952 145 E CA -0.122 56.241 56.400 -0.062 0.000 0.818 145 E CB 2.039 31.329 29.700 -0.683 0.000 1.260 145 E HN 0.735 nan 8.360 nan 0.000 0.416 146 T N -2.410 112.221 114.554 0.128 0.000 2.816 146 T HA 0.074 4.423 4.350 -0.002 0.000 0.282 146 T C 1.248 176.246 174.700 0.496 0.000 0.993 146 T CA -0.329 61.964 62.100 0.321 0.000 0.994 146 T CB 0.837 69.838 68.868 0.223 0.000 1.025 146 T HN 0.534 nan 8.240 nan 0.000 0.529 147 H N 0.266 119.621 119.070 0.474 0.000 2.353 147 H HA -0.098 4.457 4.556 -0.002 0.000 0.300 147 H C 1.909 177.458 175.328 0.368 0.000 1.090 147 H CA 2.076 58.395 56.048 0.451 0.000 1.327 147 H CB -0.088 29.882 29.762 0.347 0.000 1.383 147 H HN 0.511 nan 8.280 nan 0.000 0.508 148 L N 0.917 122.321 121.223 0.303 0.000 2.017 148 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 148 L C 2.644 179.520 176.870 0.010 0.000 1.073 148 L CA 2.556 57.487 54.840 0.152 0.000 0.745 148 L CB -1.288 40.860 42.059 0.148 0.000 0.894 148 L HN 0.361 nan 8.230 nan 0.000 0.432 149 H N -1.727 117.286 119.070 -0.095 0.000 2.319 149 H HA -0.259 4.295 4.556 -0.002 0.000 0.299 149 H C 1.891 177.019 175.328 -0.334 0.000 1.092 149 H CA 2.563 58.440 56.048 -0.286 0.000 1.302 149 H CB -0.613 28.876 29.762 -0.455 0.000 1.373 149 H HN 0.503 nan 8.280 nan 0.000 0.497 150 W N -0.191 121.135 121.300 0.044 0.000 2.402 150 W HA -0.131 4.527 4.660 -0.002 0.000 0.286 150 W C 2.747 179.127 176.519 -0.231 0.000 1.221 150 W CA 1.177 58.495 57.345 -0.044 0.000 1.257 150 W CB -0.303 29.228 29.460 0.118 0.000 1.120 150 W HN 0.444 nan 8.180 nan 0.000 0.551 151 H N -0.484 118.433 119.070 -0.254 0.000 2.357 151 H HA -0.156 4.399 4.556 -0.002 0.000 0.301 151 H C 1.921 176.932 175.328 -0.528 0.000 1.082 151 H CA 1.791 57.431 56.048 -0.681 0.000 1.342 151 H CB 0.069 29.477 29.762 -0.590 0.000 1.389 151 H HN -0.091 nan 8.280 nan 0.000 0.511 152 T N 0.471 114.772 114.554 -0.422 0.000 2.708 152 T HA -0.140 4.208 4.350 -0.002 0.000 0.266 152 T C 2.208 176.661 174.700 -0.411 0.000 1.037 152 T CA 1.169 62.992 62.100 -0.461 0.000 1.146 152 T CB -0.461 68.157 68.868 -0.417 0.000 0.865 152 T HN 0.125 nan 8.240 nan 0.000 0.435 153 V N 1.812 121.464 119.914 -0.436 0.000 2.252 153 V HA -0.253 3.865 4.120 -0.002 0.000 0.249 153 V C 2.920 178.769 176.094 -0.408 0.000 1.056 153 V CA 1.975 64.069 62.300 -0.343 0.000 1.022 153 V CB -1.291 30.432 31.823 -0.167 0.000 0.641 153 V HN 0.568 nan 8.190 nan 0.000 0.445 154 A N -0.647 121.854 122.820 -0.532 0.000 1.883 154 A HA -0.323 3.996 4.320 -0.002 0.000 0.217 154 A C 2.331 179.534 177.584 -0.636 0.000 1.186 154 A CA 2.489 53.917 52.037 -1.014 0.000 0.624 154 A CB -0.571 17.937 19.000 -0.820 0.000 0.822 154 A HN 0.552 nan 8.150 nan 0.000 0.444 155 K N -0.312 119.852 120.400 -0.393 0.000 2.002 155 K HA -0.191 4.127 4.320 -0.002 0.000 0.209 155 K C 1.990 178.465 176.600 -0.208 0.000 1.048 155 K CA 1.742 57.882 56.287 -0.244 0.000 0.930 155 K CB -0.219 32.131 32.500 -0.249 0.000 0.714 155 K HN 0.641 nan 8.250 nan 0.000 0.438 156 E N -0.433 119.628 120.200 -0.232 0.000 2.118 156 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 156 E C 1.929 178.449 176.600 -0.134 0.000 0.992 156 E CA 1.621 57.921 56.400 -0.166 0.000 0.804 156 E CB -0.096 29.503 29.700 -0.169 0.000 0.741 156 E HN 0.366 nan 8.360 nan 0.000 0.458 157 T N 0.558 115.002 114.554 -0.184 0.000 2.788 157 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 157 T C 2.099 176.791 174.700 -0.014 0.000 1.044 157 T CA 1.087 63.129 62.100 -0.097 0.000 1.139 157 T CB -0.288 68.504 68.868 -0.126 0.000 0.867 157 T HN 0.302 nan 8.240 nan 0.000 0.454 158 c N 0.835 119.419 118.600 -0.027 0.000 2.486 158 c HA 0.040 4.608 4.570 -0.002 0.000 0.279 158 c C 3.233 177.336 174.090 0.021 0.000 1.302 158 c CA 0.646 57.007 56.329 0.053 0.000 1.720 158 c CB -1.173 41.386 42.510 0.082 0.000 2.030 158 c HN 0.599 nan 8.230 nan 0.000 0.490 159 S N 0.695 116.385 115.700 -0.015 0.000 2.374 159 S HA -0.236 4.233 4.470 -0.002 0.000 0.227 159 S C 1.731 176.326 174.600 -0.010 0.000 1.037 159 S CA 1.933 60.124 58.200 -0.015 0.000 1.024 159 S CB -0.345 62.831 63.200 -0.039 0.000 0.861 159 S HN 0.691 nan 8.310 nan 0.000 0.456 160 E N 0.461 120.652 120.200 -0.016 0.000 2.085 160 E HA -0.126 4.222 4.350 -0.002 0.000 0.194 160 E C 1.636 178.239 176.600 0.005 0.000 0.994 160 E CA 1.202 57.597 56.400 -0.009 0.000 0.801 160 E CB -0.043 29.650 29.700 -0.011 0.000 0.743 160 E HN 0.515 nan 8.360 nan 0.000 0.453 161 K N 0.393 120.804 120.400 0.018 0.000 2.546 161 K HA 0.124 4.442 4.320 -0.002 0.000 0.198 161 K C -0.138 176.476 176.600 0.024 0.000 1.028 161 K CA 0.089 56.390 56.287 0.024 0.000 1.150 161 K CB 0.492 33.014 32.500 0.037 0.000 0.876 161 K HN -0.083 nan 8.250 nan 0.000 0.508 162 S N 1.058 116.770 115.700 0.019 0.000 3.711 162 S HA -0.136 4.333 4.470 -0.002 0.000 0.374 162 S C 0.094 174.711 174.600 0.028 0.000 0.969 162 S CA 1.053 59.264 58.200 0.019 0.000 1.198 162 S CB -1.607 61.602 63.200 0.016 0.000 0.903 162 S HN 0.731 nan 8.310 nan 0.000 0.493 163 T N -1.456 113.120 114.554 0.037 0.000 2.716 163 T HA 0.694 5.042 4.350 -0.002 0.000 0.286 163 T C -0.994 173.742 174.700 0.060 0.000 1.052 163 T CA -1.042 61.089 62.100 0.050 0.000 1.024 163 T CB 1.320 70.226 68.868 0.063 0.000 1.349 163 T HN 0.113 nan 8.240 nan 0.000 0.525 164 N N 0.513 119.260 118.700 0.080 0.000 2.361 164 N HA 0.481 5.220 4.740 -0.002 0.000 0.302 164 N C -1.362 174.232 175.510 0.140 0.000 1.074 164 N CA -0.626 52.482 53.050 0.098 0.000 0.850 164 N CB 2.078 40.626 38.487 0.102 0.000 1.228 164 N HN 0.637 nan 8.380 nan 0.000 0.491 165 L N 2.323 123.629 121.223 0.138 0.000 2.315 165 L HA 0.173 4.512 4.340 -0.002 0.000 0.283 165 L C 1.109 178.117 176.870 0.229 0.000 1.089 165 L CA 0.384 55.331 54.840 0.178 0.000 0.833 165 L CB 0.176 42.297 42.059 0.104 0.000 1.170 165 L HN 0.624 nan 8.230 nan 0.000 0.442 166 H N 2.468 121.636 119.070 0.162 0.000 2.476 166 H HA 0.315 4.869 4.556 -0.002 0.000 0.292 166 H C -0.395 175.031 175.328 0.163 0.000 1.019 166 H CA 0.785 56.918 56.048 0.142 0.000 1.330 166 H CB 0.570 30.405 29.762 0.121 0.000 1.451 166 H HN 0.750 nan 8.280 nan 0.000 0.535 167 D N -1.605 118.902 120.400 0.178 0.000 2.683 167 D HA 0.195 4.834 4.640 -0.002 0.000 0.246 167 D C -1.770 174.734 176.300 0.339 0.000 1.238 167 D CA -0.463 53.611 54.000 0.123 0.000 0.759 167 D CB 1.045 41.841 40.800 -0.005 0.000 1.349 167 D HN 0.134 nan 8.370 nan 0.000 0.426 168 Y N -0.934 119.402 120.300 0.059 0.000 2.624 168 Y HA 0.792 5.340 4.550 -0.002 0.000 0.334 168 Y C -0.789 175.147 175.900 0.060 0.000 1.155 168 Y CA -0.983 57.184 58.100 0.111 0.000 1.046 168 Y CB 1.178 39.697 38.460 0.097 0.000 1.316 168 Y HN 0.486 nan 8.280 nan 0.000 0.457 169 G N 2.361 111.208 108.800 0.080 0.000 2.672 169 G HA2 0.594 4.553 3.960 -0.002 0.000 0.292 169 G HA3 0.594 4.553 3.960 -0.002 0.000 0.292 169 G C -1.379 173.529 174.900 0.012 0.000 1.375 169 G CA -1.449 43.627 45.100 -0.040 0.000 0.890 169 G HN 0.532 nan 8.290 nan 0.000 0.476 170 M N 0.086 119.619 119.600 -0.111 0.000 2.227 170 M HA 0.534 5.012 4.480 -0.002 0.000 0.316 170 M C -0.272 175.983 176.300 -0.076 0.000 1.144 170 M CA -0.187 54.934 55.300 -0.299 0.000 1.121 170 M CB 0.800 32.750 32.600 -1.083 0.000 1.440 170 M HN 0.261 nan 8.290 nan 0.000 0.473 171 L N 1.041 122.185 121.223 -0.133 0.000 2.409 171 L HA 0.498 4.837 4.340 -0.002 0.000 0.262 171 L C -0.559 176.279 176.870 -0.054 0.000 0.992 171 L CA -1.105 53.731 54.840 -0.007 0.000 0.817 171 L CB 2.036 44.061 42.059 -0.057 0.000 1.350 171 L HN 0.592 nan 8.230 nan 0.000 0.411 172 L N 2.256 123.435 121.223 -0.074 0.000 3.592 172 L HA -0.144 4.195 4.340 -0.002 0.000 0.633 172 L C -2.283 174.501 176.870 -0.144 0.000 1.071 172 L CA -0.588 54.186 54.840 -0.110 0.000 1.090 172 L CB -1.277 40.762 42.059 -0.033 0.000 1.328 172 L HN 0.365 nan 8.230 nan 0.000 0.786 173 P HA 0.111 nan 4.420 nan 0.000 0.275 173 P C 0.464 177.609 177.300 -0.258 0.000 1.227 173 P CA -0.331 62.539 63.100 -0.382 0.000 0.781 173 P CB 1.252 32.657 31.700 -0.490 0.000 0.906 174 c N 0.925 119.364 118.600 -0.269 0.000 3.386 174 c HA 0.773 5.342 4.570 -0.002 0.000 0.279 174 c C 0.682 174.680 174.090 -0.154 0.000 1.508 174 c CA -0.172 56.068 56.329 -0.149 0.000 1.801 174 c CB -0.228 42.237 42.510 -0.074 0.000 2.798 174 c HN 0.696 nan 8.230 nan 0.000 0.605 175 G N 0.579 109.242 108.800 -0.229 0.000 2.322 175 G HA2 0.477 4.436 3.960 -0.002 0.000 0.295 175 G HA3 0.477 4.436 3.960 -0.002 0.000 0.295 175 G C -1.675 173.099 174.900 -0.210 0.000 1.369 175 G CA -0.795 44.204 45.100 -0.170 0.000 0.821 175 G HN 0.008 nan 8.290 nan 0.000 0.536 176 I N 1.782 122.280 120.570 -0.121 0.000 2.578 176 I HA 0.209 4.377 4.170 -0.002 0.000 0.286 176 I C 0.836 176.896 176.117 -0.095 0.000 1.126 176 I CA 0.598 61.848 61.300 -0.083 0.000 1.380 176 I CB 0.527 38.508 38.000 -0.033 0.000 1.408 176 I HN 0.627 nan 8.210 nan 0.000 0.532 177 D N 4.376 124.709 120.400 -0.112 0.000 2.699 177 D HA -0.202 4.437 4.640 -0.002 0.000 0.239 177 D C -0.581 175.618 176.300 -0.168 0.000 1.136 177 D CA 0.866 54.871 54.000 0.007 0.000 0.668 177 D CB -0.328 40.596 40.800 0.205 0.000 1.060 177 D HN 0.366 nan 8.370 nan 0.000 0.429 178 K N 0.520 120.472 120.400 -0.747 0.000 2.468 178 K HA 0.564 4.883 4.320 -0.002 0.000 0.252 178 K C -0.447 175.556 176.600 -0.995 0.000 0.932 178 K CA -0.505 55.484 56.287 -0.497 0.000 0.794 178 K CB 1.357 33.723 32.500 -0.223 0.000 1.241 178 K HN -0.009 nan 8.250 nan 0.000 0.428 179 F N 0.140 120.231 119.950 0.234 0.000 2.613 179 F HA 0.483 5.009 4.527 -0.002 0.000 0.314 179 F C 1.395 177.358 175.800 0.271 0.000 1.075 179 F CA -0.971 57.107 58.000 0.130 0.000 0.945 179 F CB 1.538 40.543 39.000 0.008 0.000 1.310 179 F HN 0.247 nan 8.300 nan 0.000 0.467 180 R N 0.568 121.183 120.500 0.193 0.000 2.334 180 R HA 0.446 4.785 4.340 -0.002 0.000 0.216 180 R C 0.171 176.369 176.300 -0.169 0.000 0.905 180 R CA 0.102 56.310 56.100 0.181 0.000 1.064 180 R CB 0.411 30.764 30.300 0.087 0.000 1.046 180 R HN 0.854 nan 8.270 nan 0.000 0.508 181 G N -0.419 107.855 108.800 -0.876 0.000 2.488 181 G HA2 0.368 4.327 3.960 -0.002 0.000 0.301 181 G HA3 0.368 4.327 3.960 -0.002 0.000 0.301 181 G C -1.988 172.123 174.900 -1.316 0.000 1.339 181 G CA -0.401 43.877 45.100 -1.370 0.000 0.803 181 G HN -0.045 nan 8.290 nan 0.000 0.482 182 V N -0.209 119.307 119.914 -0.663 0.000 2.932 182 V HA 0.786 4.904 4.120 -0.002 0.000 0.307 182 V C -1.383 174.792 176.094 0.134 0.000 1.147 182 V CA -0.669 61.538 62.300 -0.156 0.000 0.951 182 V CB 2.033 33.931 31.823 0.125 0.000 1.031 182 V HN 1.137 nan 8.190 nan 0.000 0.426 183 E N 5.594 125.894 120.200 0.166 0.000 2.199 183 E HA 0.817 5.165 4.350 -0.002 0.000 0.269 183 E C -1.260 175.437 176.600 0.163 0.000 0.899 183 E CA -0.608 55.798 56.400 0.010 0.000 0.772 183 E CB 2.268 31.995 29.700 0.045 0.000 1.155 183 E HN 0.672 nan 8.360 nan 0.000 0.408 184 F N -0.819 119.022 119.950 -0.181 0.000 2.741 184 F HA 0.683 5.209 4.527 -0.002 0.000 0.313 184 F C -1.831 173.960 175.800 -0.015 0.000 1.153 184 F CA -1.369 56.637 58.000 0.009 0.000 0.931 184 F CB 0.881 39.922 39.000 0.068 0.000 1.335 184 F HN 0.246 nan 8.300 nan 0.000 0.460 185 V N 1.190 121.268 119.914 0.273 0.000 2.540 185 V HA 0.531 4.650 4.120 -0.002 0.000 0.302 185 V C -0.803 175.465 176.094 0.288 0.000 1.035 185 V CA -0.651 61.782 62.300 0.222 0.000 0.873 185 V CB 1.505 33.509 31.823 0.301 0.000 0.992 185 V HN 1.053 nan 8.190 nan 0.000 0.428 186 c N 4.088 122.810 118.600 0.203 0.000 2.382 186 c HA 0.734 5.303 4.570 -0.002 0.000 0.327 186 c C 0.223 174.387 174.090 0.124 0.000 1.250 186 c CA -0.674 55.773 56.329 0.195 0.000 1.707 186 c CB 0.633 43.257 42.510 0.190 0.000 2.272 186 c HN 0.934 nan 8.230 nan 0.000 0.506 187 c N 3.594 122.260 118.600 0.110 0.000 2.634 187 c HA 0.604 5.173 4.570 -0.002 0.000 0.313 187 c C -2.513 171.607 174.090 0.051 0.000 1.198 187 c CA -0.941 55.424 56.329 0.061 0.000 1.605 187 c CB 1.659 44.189 42.510 0.033 0.000 2.196 187 c HN 0.655 nan 8.230 nan 0.000 0.486 188 P HA 0.138 nan 4.420 nan 0.000 0.269 188 P C 0.386 177.703 177.300 0.028 0.000 1.209 188 P CA -0.117 63.000 63.100 0.028 0.000 0.776 188 P CB 0.432 32.144 31.700 0.019 0.000 0.876 189 L N 1.368 122.607 121.223 0.028 0.000 2.201 189 L HA 0.079 4.418 4.340 -0.002 0.000 0.212 189 L C 1.093 177.976 176.870 0.022 0.000 1.105 189 L CA 1.679 56.536 54.840 0.028 0.000 0.775 189 L CB -1.056 41.018 42.059 0.025 0.000 0.913 189 L HN 0.457 nan 8.230 nan 0.000 0.440 190 A N -1.465 121.366 122.820 0.018 0.000 2.608 190 A HA 0.670 4.989 4.320 -0.002 0.000 0.292 190 A C -1.327 176.263 177.584 0.010 0.000 1.066 190 A CA -0.495 51.550 52.037 0.013 0.000 0.676 190 A CB 0.960 19.968 19.000 0.013 0.000 1.277 190 A HN -0.067 nan 8.150 nan 0.000 0.413 191 I N 1.171 121.745 120.570 0.008 0.000 2.410 191 I HA 0.369 4.538 4.170 -0.002 0.000 0.286 191 I C 0.024 176.144 176.117 0.006 0.000 1.009 191 I CA -0.222 61.081 61.300 0.006 0.000 1.111 191 I CB 1.478 39.480 38.000 0.002 0.000 1.262 191 I HN 0.956 nan 8.210 nan 0.000 0.443 192 E N 4.668 124.872 120.200 0.006 0.000 2.269 192 E HA -0.293 4.056 4.350 -0.002 0.000 0.223 192 E C 1.068 177.671 176.600 0.006 0.000 1.244 192 E CA 0.671 57.075 56.400 0.006 0.000 0.713 192 E CB -0.936 28.767 29.700 0.005 0.000 1.178 192 E HN 1.205 nan 8.360 nan 0.000 0.370 193 G N 0.267 109.071 108.800 0.007 0.000 2.420 193 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.221 193 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.221 193 G C 0.211 175.116 174.900 0.008 0.000 1.117 193 G CA 0.096 45.200 45.100 0.007 0.000 0.657 193 G HN 0.360 nan 8.290 nan 0.000 0.512 194 R N 1.628 122.133 120.500 0.008 0.000 2.298 194 R HA 0.504 4.843 4.340 -0.002 0.000 0.310 194 R C 0.464 176.770 176.300 0.010 0.000 1.068 194 R CA -0.143 55.963 56.100 0.009 0.000 0.957 194 R CB 1.066 31.370 30.300 0.008 0.000 1.003 194 R HN 0.472 nan 8.270 nan 0.000 0.454 195 K N 3.488 123.895 120.400 0.013 0.000 2.527 195 K HA -0.019 4.300 4.320 -0.002 0.000 0.278 195 K C -0.603 176.006 176.600 0.016 0.000 0.981 195 K CA -0.116 56.181 56.287 0.016 0.000 1.009 195 K CB 0.551 33.062 32.500 0.019 0.000 0.895 195 K HN 0.558 nan 8.250 nan 0.000 0.493 196 L N 4.584 125.817 121.223 0.017 0.000 2.295 196 L HA 0.450 4.789 4.340 -0.002 0.000 0.281 196 L C -0.770 176.115 176.870 0.025 0.000 1.018 196 L CA -0.100 54.747 54.840 0.013 0.000 0.841 196 L CB 0.775 42.835 42.059 0.003 0.000 1.218 196 L HN 0.919 nan 8.230 nan 0.000 0.424 197 A N 4.414 127.252 122.820 0.031 0.000 2.344 197 A HA 1.021 5.340 4.320 -0.002 0.000 0.307 197 A C -0.850 176.775 177.584 0.068 0.000 1.151 197 A CA -0.032 52.036 52.037 0.051 0.000 0.842 197 A CB 1.893 20.921 19.000 0.047 0.000 1.350 197 A HN 0.965 nan 8.150 nan 0.000 0.459 198 A N -1.380 121.496 122.820 0.094 0.000 2.586 198 A HA 0.828 5.147 4.320 -0.002 0.000 0.291 198 A C -0.757 176.893 177.584 0.110 0.000 1.062 198 A CA 0.099 52.208 52.037 0.121 0.000 0.666 198 A CB 0.419 19.541 19.000 0.204 0.000 1.281 198 A HN 2.547 nan 8.150 nan 0.000 0.421 199 A N 0.058 122.939 122.820 0.103 0.000 2.435 199 A HA 1.017 5.336 4.320 -0.002 0.000 0.304 199 A C -0.835 176.806 177.584 0.094 0.000 1.064 199 A CA -0.064 52.030 52.037 0.096 0.000 0.727 199 A CB 0.845 19.895 19.000 0.083 0.000 1.284 199 A HN 2.406 nan 8.150 nan 0.000 0.415 200 L N -2.365 118.920 121.223 0.103 0.000 3.207 200 L HA 0.547 4.885 4.340 -0.002 0.000 0.286 200 L C 0.028 176.957 176.870 0.098 0.000 0.968 200 L CA -0.681 54.215 54.840 0.094 0.000 1.023 200 L CB -0.007 42.085 42.059 0.056 0.000 1.564 200 L HN 0.815 nan 8.230 nan 0.000 0.384 201 E N -0.854 119.382 120.200 0.060 0.000 2.670 201 E HA -0.252 4.096 4.350 -0.002 0.000 0.257 201 E C -0.324 176.169 176.600 -0.180 0.000 1.186 201 E CA 1.659 58.026 56.400 -0.054 0.000 0.734 201 E CB -1.414 28.185 29.700 -0.168 0.000 1.325 201 E HN 0.547 nan 8.360 nan 0.000 0.426 202 H N 0.000 119.248 119.070 0.296 0.000 2.539 202 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 202 H CA 0.000 56.216 56.048 0.280 0.000 1.023 202 H CB 0.000 29.854 29.762 0.153 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496