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 1hk0_1_X DATA FIRST_RESID 1 DATA SEQUENCE GKITLYEDRG FQGRHYECSS DHPNLQPYLS RCNSARVDSG CWMLYEQPNY DATA SEQUENCE SGLQYFLRRG DYADHQQWMG LSDSVRSCRL IPHSGXSHRI RLYEREDYRG DATA SEQUENCE QMIEFTEDCS CLQDRFRFNE IHSLNVLEGS WVLYELSNYR GRQYLLMPGD DATA SEQUENCE YRRYQDWGAT NARVGSLRRV IDFS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.005 3.960 0.075 0.000 0.244 1 G C 0.000 175.113 174.900 0.355 0.000 0.946 1 G CA 0.000 45.214 45.100 0.190 0.000 0.502 2 K N -0.163 120.349 120.400 0.187 0.000 2.382 2 K HA 0.446 4.811 4.320 0.075 0.000 0.275 2 K C -0.392 176.180 176.600 -0.047 0.000 1.009 2 K CA -0.245 56.092 56.287 0.082 0.000 0.970 2 K CB 0.695 33.179 32.500 -0.027 0.000 0.934 2 K HN 0.434 nan 8.250 nan 0.000 0.479 3 I N 2.682 123.020 120.570 -0.387 0.000 2.474 3 I HA 0.249 4.464 4.170 0.075 0.000 0.294 3 I C -1.055 174.783 176.117 -0.464 0.000 1.005 3 I CA -0.367 60.554 61.300 -0.632 0.000 1.113 3 I CB 2.021 39.164 38.000 -1.428 0.000 1.289 3 I HN 0.574 nan 8.210 nan 0.000 0.436 4 T N 7.849 122.207 114.554 -0.327 0.000 2.792 4 T HA 0.524 4.919 4.350 0.075 0.000 0.280 4 T C -0.473 174.038 174.700 -0.315 0.000 0.990 4 T CA -0.416 61.471 62.100 -0.354 0.000 0.960 4 T CB 1.029 69.695 68.868 -0.337 0.000 0.939 4 T HN 0.321 nan 8.240 nan 0.000 0.439 5 L N 3.556 124.578 121.223 -0.334 0.000 2.317 5 L HA 0.611 4.996 4.340 0.075 0.000 0.281 5 L C -1.101 175.654 176.870 -0.193 0.000 1.024 5 L CA -1.062 53.690 54.840 -0.147 0.000 0.810 5 L CB 1.134 43.143 42.059 -0.082 0.000 1.240 5 L HN 0.623 nan 8.230 nan 0.000 0.427 6 Y N 0.454 120.853 120.300 0.166 0.000 2.446 6 Y HA 0.240 4.859 4.550 0.115 0.000 0.345 6 Y C 0.976 176.963 175.900 0.144 0.000 0.984 6 Y CA -0.715 57.498 58.100 0.189 0.000 1.058 6 Y CB 1.867 40.444 38.460 0.196 0.000 1.220 6 Y HN 0.568 nan 8.280 nan 0.000 0.455 7 E N 0.704 121.062 120.200 0.263 0.000 2.152 7 E HA -0.081 4.315 4.350 0.075 0.000 0.192 7 E C -0.513 176.173 176.600 0.144 0.000 0.983 7 E CA 0.926 57.427 56.400 0.169 0.000 0.818 7 E CB 0.276 30.042 29.700 0.111 0.000 0.758 7 E HN 0.613 nan 8.360 nan 0.000 0.467 8 D N -0.010 120.477 120.400 0.144 0.000 2.340 8 D HA 0.109 4.794 4.640 0.075 0.000 0.243 8 D C 0.010 176.304 176.300 -0.011 0.000 0.988 8 D CA -0.550 53.485 54.000 0.057 0.000 0.959 8 D CB 1.003 41.825 40.800 0.038 0.000 1.226 8 D HN 0.013 nan 8.370 nan 0.000 0.509 9 R N -0.561 119.885 120.500 -0.091 0.000 2.734 9 R HA 0.315 4.700 4.340 0.075 0.000 0.266 9 R C 0.684 176.793 176.300 -0.318 0.000 1.044 9 R CA 0.446 56.417 56.100 -0.214 0.000 1.128 9 R CB -0.070 30.107 30.300 -0.205 0.000 1.010 9 R HN 0.546 nan 8.270 nan 0.000 0.461 10 G N 1.878 110.323 108.800 -0.591 0.000 2.221 10 G HA2 -0.279 3.726 3.960 0.075 0.000 0.265 10 G HA3 -0.279 3.726 3.960 0.075 0.000 0.265 10 G C 0.010 174.556 174.900 -0.589 0.000 1.041 10 G CA 0.120 44.821 45.100 -0.665 0.000 0.807 10 G HN 0.809 nan 8.290 nan 0.000 0.502 11 F N -2.676 117.046 119.950 -0.381 0.000 3.071 11 F HA -0.188 4.375 4.527 0.060 0.000 0.295 11 F C 0.681 176.155 175.800 -0.544 0.000 0.919 11 F CA 1.387 58.807 58.000 -0.967 0.000 1.050 11 F CB -2.196 36.304 39.000 -0.833 0.000 1.040 11 F HN 0.623 nan 8.300 nan 0.000 0.692 12 Q N -0.419 119.321 119.800 -0.100 0.000 2.458 12 Q HA 0.739 5.124 4.340 0.075 0.000 0.282 12 Q C 0.700 176.832 176.000 0.221 0.000 1.106 12 Q CA -0.602 55.258 55.803 0.096 0.000 0.814 12 Q CB 2.592 31.344 28.738 0.023 0.000 1.425 12 Q HN 0.589 nan 8.270 nan 0.000 0.437 13 G N 1.050 109.967 108.800 0.195 0.000 2.681 13 G HA2 -0.281 3.724 3.960 0.075 0.000 0.220 13 G HA3 -0.281 3.724 3.960 0.075 0.000 0.220 13 G C -0.741 174.251 174.900 0.154 0.000 1.353 13 G CA -0.292 44.898 45.100 0.150 0.000 0.872 13 G HN 0.683 nan 8.290 nan 0.000 0.557 14 R N 0.975 121.506 120.500 0.051 0.000 2.585 14 R HA 0.385 4.770 4.340 0.075 0.000 0.275 14 R C 0.936 177.238 176.300 0.003 0.000 1.018 14 R CA 0.776 56.840 56.100 -0.059 0.000 1.072 14 R CB -0.037 30.246 30.300 -0.028 0.000 0.953 14 R HN 0.914 nan 8.270 nan 0.000 0.419 15 H N 1.467 120.551 119.070 0.023 0.000 2.949 15 H HA 0.406 4.993 4.556 0.051 0.000 0.356 15 H C -1.811 173.511 175.328 -0.011 0.000 1.212 15 H CA -0.943 55.029 56.048 -0.127 0.000 1.136 15 H CB 1.473 30.948 29.762 -0.478 0.000 1.869 15 H HN 0.601 nan 8.280 nan 0.000 0.556 16 Y N -0.122 120.141 120.300 -0.061 0.000 2.479 16 Y HA 0.430 4.953 4.550 -0.047 0.000 0.338 16 Y C -1.227 174.549 175.900 -0.207 0.000 1.055 16 Y CA -0.174 57.864 58.100 -0.103 0.000 1.023 16 Y CB 1.689 40.086 38.460 -0.105 0.000 1.287 16 Y HN 1.035 nan 8.280 nan 0.000 0.447 17 E N 2.874 122.640 120.200 -0.722 0.000 2.179 17 E HA 0.785 5.181 4.350 0.075 0.000 0.275 17 E C -1.478 174.619 176.600 -0.839 0.000 0.945 17 E CA -0.484 55.537 56.400 -0.631 0.000 0.792 17 E CB 1.221 30.676 29.700 -0.407 0.000 1.125 17 E HN 0.774 nan 8.360 nan 0.000 0.397 18 C N 1.206 120.163 119.300 -0.572 0.000 2.563 18 C HA 0.702 5.208 4.460 0.075 0.000 0.314 18 C C 1.372 176.316 174.990 -0.077 0.000 1.199 18 C CA -0.415 58.384 59.018 -0.365 0.000 1.564 18 C CB 1.770 29.326 27.740 -0.307 0.000 2.173 18 C HN 0.832 nan 8.230 nan 0.000 0.485 19 S N 0.314 116.083 115.700 0.115 0.000 2.578 19 S HA 0.195 4.711 4.470 0.075 0.000 0.228 19 S C 0.490 175.273 174.600 0.304 0.000 1.022 19 S CA 0.018 58.367 58.200 0.248 0.000 0.967 19 S CB 0.157 63.410 63.200 0.088 0.000 0.914 19 S HN 0.963 nan 8.310 nan 0.000 0.515 20 S N 0.452 116.361 115.700 0.348 0.000 2.671 20 S HA 0.538 5.053 4.470 0.075 0.000 0.277 20 S C -1.891 172.915 174.600 0.342 0.000 1.165 20 S CA -0.979 57.350 58.200 0.214 0.000 0.822 20 S CB 0.724 63.996 63.200 0.121 0.000 1.150 20 S HN -0.047 nan 8.310 nan 0.000 0.479 21 D N 1.362 121.885 120.400 0.205 0.000 2.571 21 D HA 0.201 4.886 4.640 0.075 0.000 0.231 21 D C -0.424 176.145 176.300 0.448 0.000 1.133 21 D CA 1.288 55.481 54.000 0.322 0.000 0.862 21 D CB -0.126 40.766 40.800 0.154 0.000 1.179 21 D HN 0.676 nan 8.370 nan 0.000 0.474 22 H N 1.913 121.236 119.070 0.422 0.000 2.906 22 H HA 0.265 4.876 4.556 0.092 0.000 0.324 22 H C -2.027 173.422 175.328 0.203 0.000 0.973 22 H CA -1.707 54.515 56.048 0.289 0.000 1.321 22 H CB 1.906 31.822 29.762 0.257 0.000 1.535 22 H HN 0.098 nan 8.280 nan 0.000 0.518 23 P HA 0.043 nan 4.420 nan 0.000 0.245 23 P C -0.455 176.632 177.300 -0.355 0.000 1.206 23 P CA 0.456 63.275 63.100 -0.469 0.000 0.781 23 P CB 0.569 32.079 31.700 -0.317 0.000 0.994 24 N N 0.084 118.618 118.700 -0.277 0.000 2.793 24 N HA 0.142 4.927 4.740 0.075 0.000 0.251 24 N C 0.205 175.802 175.510 0.146 0.000 1.308 24 N CA -0.225 52.773 53.050 -0.086 0.000 0.781 24 N CB -0.022 38.407 38.487 -0.096 0.000 1.439 24 N HN -0.258 nan 8.380 nan 0.000 0.562 25 L N 1.740 123.129 121.223 0.276 0.000 2.552 25 L HA 0.060 4.445 4.340 0.075 0.000 0.227 25 L C 1.956 178.909 176.870 0.138 0.000 1.146 25 L CA 0.520 55.571 54.840 0.352 0.000 0.858 25 L CB -0.024 42.183 42.059 0.248 0.000 0.969 25 L HN 0.563 nan 8.230 nan 0.000 0.451 26 Q N 0.408 120.236 119.800 0.048 0.000 2.112 26 Q HA -0.205 4.181 4.340 0.075 0.000 0.206 26 Q C -0.436 175.468 176.000 -0.159 0.000 0.987 26 Q CA 1.674 57.452 55.803 -0.042 0.000 0.858 26 Q CB -0.996 27.717 28.738 -0.042 0.000 0.905 26 Q HN 0.466 nan 8.270 nan 0.000 0.420 27 P HA -0.129 nan 4.420 nan 0.000 0.223 27 P C 0.091 176.974 177.300 -0.695 0.000 1.151 27 P CA 1.234 63.986 63.100 -0.580 0.000 0.787 27 P CB 0.039 31.218 31.700 -0.868 0.000 0.788 28 Y N -1.974 118.158 120.300 -0.280 0.000 2.442 28 Y HA 0.457 5.028 4.550 0.035 0.000 0.250 28 Y C 0.709 176.389 175.900 -0.367 0.000 1.113 28 Y CA -0.374 57.417 58.100 -0.514 0.000 1.273 28 Y CB 0.552 38.188 38.460 -1.374 0.000 1.138 28 Y HN -0.200 nan 8.280 nan 0.000 0.522 29 L N -0.173 120.987 121.223 -0.105 0.000 2.710 29 L HA 0.302 4.687 4.340 0.075 0.000 0.262 29 L C 0.641 177.507 176.870 -0.008 0.000 0.940 29 L CA -0.167 54.659 54.840 -0.025 0.000 0.944 29 L CB 1.207 43.276 42.059 0.016 0.000 1.348 29 L HN -0.036 nan 8.230 nan 0.000 0.425 30 S N 3.386 119.088 115.700 0.003 0.000 2.478 30 S HA 0.280 4.796 4.470 0.075 0.000 0.222 30 S C 0.560 175.180 174.600 0.035 0.000 1.008 30 S CA 0.415 58.619 58.200 0.006 0.000 0.928 30 S CB -0.048 63.151 63.200 -0.001 0.000 0.781 30 S HN 0.746 nan 8.310 nan 0.000 0.518 31 R N -1.504 119.032 120.500 0.060 0.000 2.741 31 R HA 0.673 5.058 4.340 0.075 0.000 0.276 31 R C -2.169 174.207 176.300 0.127 0.000 1.028 31 R CA -0.934 55.219 56.100 0.088 0.000 0.865 31 R CB 0.796 31.145 30.300 0.082 0.000 1.268 31 R HN 0.121 nan 8.270 nan 0.000 0.475 32 C N 1.695 121.102 119.300 0.179 0.000 2.522 32 C HA 0.536 5.042 4.460 0.075 0.000 0.344 32 C C -0.558 174.657 174.990 0.375 0.000 1.104 32 C CA -0.480 58.694 59.018 0.259 0.000 1.317 32 C CB 0.669 28.549 27.740 0.232 0.000 1.896 32 C HN 0.926 nan 8.230 nan 0.000 0.443 33 N N 2.105 120.991 118.700 0.310 0.000 2.171 33 N HA 0.218 5.004 4.740 0.075 0.000 0.212 33 N C -0.327 175.266 175.510 0.139 0.000 1.184 33 N CA 0.145 53.312 53.050 0.193 0.000 0.888 33 N CB 1.094 39.622 38.487 0.067 0.000 1.038 33 N HN 0.633 nan 8.380 nan 0.000 0.517 34 S N -0.561 115.346 115.700 0.345 0.000 2.587 34 S HA 0.772 5.288 4.470 0.075 0.000 0.269 34 S C -1.752 173.198 174.600 0.583 0.000 1.154 34 S CA -0.576 57.816 58.200 0.320 0.000 0.824 34 S CB 2.203 65.237 63.200 -0.277 0.000 1.118 34 S HN 0.205 nan 8.310 nan 0.000 0.462 35 A N 1.761 124.979 122.820 0.663 0.000 2.589 35 A HA 0.819 5.184 4.320 0.075 0.000 0.296 35 A C -1.564 176.367 177.584 0.578 0.000 1.062 35 A CA -0.777 51.565 52.037 0.508 0.000 0.686 35 A CB 1.394 20.413 19.000 0.031 0.000 1.282 35 A HN 0.653 nan 8.150 nan 0.000 0.404 36 R N 0.874 121.594 120.500 0.367 0.000 2.480 36 R HA 0.599 4.984 4.340 0.075 0.000 0.306 36 R C -1.415 174.912 176.300 0.045 0.000 0.958 36 R CA -0.672 55.538 56.100 0.185 0.000 0.861 36 R CB 2.257 32.598 30.300 0.068 0.000 1.171 36 R HN 0.416 nan 8.270 nan 0.000 0.445 37 V N 3.323 123.278 119.914 0.070 0.000 2.370 37 V HA 0.078 4.243 4.120 0.075 0.000 0.283 37 V C 0.158 176.284 176.094 0.054 0.000 1.023 37 V CA -0.403 61.915 62.300 0.030 0.000 0.857 37 V CB 1.540 33.428 31.823 0.109 0.000 0.985 37 V HN 0.730 nan 8.190 nan 0.000 0.443 38 D N 2.311 122.735 120.400 0.041 0.000 2.149 38 D HA 0.013 4.698 4.640 0.075 0.000 0.201 38 D C 0.994 177.327 176.300 0.055 0.000 0.972 38 D CA 1.408 55.426 54.000 0.030 0.000 0.835 38 D CB 0.362 41.170 40.800 0.014 0.000 0.966 38 D HN 0.721 nan 8.370 nan 0.000 0.476 39 S N -2.390 113.372 115.700 0.104 0.000 2.615 39 S HA 0.569 5.084 4.470 0.075 0.000 0.268 39 S C 0.229 174.920 174.600 0.152 0.000 1.146 39 S CA -0.271 57.990 58.200 0.100 0.000 0.818 39 S CB 1.665 64.901 63.200 0.060 0.000 1.111 39 S HN 0.477 nan 8.310 nan 0.000 0.465 40 G N -0.100 108.770 108.800 0.116 0.000 2.642 40 G HA2 -0.033 3.972 3.960 0.075 0.000 0.231 40 G HA3 -0.033 3.972 3.960 0.075 0.000 0.231 40 G C -0.310 174.679 174.900 0.148 0.000 1.338 40 G CA -0.310 44.854 45.100 0.107 0.000 0.883 40 G HN 1.864 nan 8.290 nan 0.000 0.570 41 C N -1.435 117.918 119.300 0.087 0.000 2.609 41 C HA 0.824 5.329 4.460 0.075 0.000 0.313 41 C C -0.638 174.356 174.990 0.008 0.000 1.175 41 C CA -0.524 58.573 59.018 0.131 0.000 1.434 41 C CB 1.113 29.013 27.740 0.265 0.000 2.005 41 C HN 0.688 nan 8.230 nan 0.000 0.471 42 W N 1.784 123.084 121.300 -0.001 0.000 2.936 42 W HA 0.723 5.469 4.660 0.144 0.000 0.338 42 W C -0.303 176.215 176.519 -0.002 0.000 1.121 42 W CA -0.661 56.684 57.345 -0.001 0.000 1.209 42 W CB 1.487 30.906 29.460 -0.068 0.000 1.420 42 W HN 0.349 nan 8.180 nan 0.000 0.516 43 M N 3.089 122.841 119.600 0.254 0.000 2.167 43 M HA 0.497 5.023 4.480 0.075 0.000 0.333 43 M C -1.156 175.146 176.300 0.003 0.000 1.030 43 M CA -0.258 55.075 55.300 0.056 0.000 0.963 43 M CB 0.678 33.254 32.600 -0.040 0.000 1.589 43 M HN 0.234 nan 8.290 nan 0.000 0.431 44 L N 4.893 126.031 121.223 -0.143 0.000 2.357 44 L HA 0.475 4.861 4.340 0.075 0.000 0.273 44 L C -1.280 175.467 176.870 -0.206 0.000 1.080 44 L CA -0.720 54.074 54.840 -0.078 0.000 0.803 44 L CB 0.861 42.797 42.059 -0.205 0.000 1.174 44 L HN 0.604 nan 8.230 nan 0.000 0.443 45 Y N -0.043 120.358 120.300 0.169 0.000 2.425 45 Y HA 0.158 4.744 4.550 0.060 0.000 0.344 45 Y C 0.872 176.866 175.900 0.156 0.000 0.969 45 Y CA -0.650 57.545 58.100 0.158 0.000 1.052 45 Y CB 1.753 40.312 38.460 0.165 0.000 1.215 45 Y HN 0.542 nan 8.280 nan 0.000 0.451 46 E N 1.544 121.928 120.200 0.307 0.000 2.150 46 E HA -0.124 4.271 4.350 0.075 0.000 0.193 46 E C -0.464 176.239 176.600 0.173 0.000 0.985 46 E CA 1.266 57.809 56.400 0.239 0.000 0.814 46 E CB 0.413 30.246 29.700 0.222 0.000 0.752 46 E HN 0.806 nan 8.360 nan 0.000 0.466 47 Q N 0.184 120.083 119.800 0.166 0.000 2.297 47 Q HA 0.384 4.769 4.340 0.075 0.000 0.269 47 Q C -2.420 173.596 176.000 0.028 0.000 1.051 47 Q CA -2.322 53.531 55.803 0.084 0.000 0.869 47 Q CB 1.772 30.548 28.738 0.064 0.000 1.346 47 Q HN 0.012 nan 8.270 nan 0.000 0.457 48 P HA -0.047 nan 4.420 nan 0.000 0.271 48 P C -0.739 176.411 177.300 -0.250 0.000 1.233 48 P CA 0.058 63.078 63.100 -0.134 0.000 0.789 48 P CB 0.362 32.000 31.700 -0.103 0.000 0.951 49 N N -0.498 117.903 118.700 -0.498 0.000 2.747 49 N HA -0.223 4.562 4.740 0.075 0.000 0.249 49 N C -0.705 174.488 175.510 -0.529 0.000 1.107 49 N CA 0.768 53.457 53.050 -0.601 0.000 0.707 49 N CB -2.027 36.314 38.487 -0.243 0.000 1.054 49 N HN 0.549 nan 8.380 nan 0.000 0.555 50 Y N -2.709 117.373 120.300 -0.364 0.000 3.568 50 Y HA -0.271 4.321 4.550 0.070 0.000 0.220 50 Y C 0.880 176.442 175.900 -0.565 0.000 1.319 50 Y CA 0.730 58.239 58.100 -0.985 0.000 1.629 50 Y CB -2.517 35.442 38.460 -0.835 0.000 1.515 50 Y HN 0.453 nan 8.280 nan 0.000 0.613 51 S N -1.609 114.032 115.700 -0.098 0.000 2.704 51 S HA 0.953 5.468 4.470 0.075 0.000 0.296 51 S C 0.535 175.263 174.600 0.213 0.000 1.138 51 S CA -0.181 58.081 58.200 0.104 0.000 0.875 51 S CB 2.417 65.645 63.200 0.046 0.000 1.151 51 S HN 1.954 nan 8.310 nan 0.000 0.500 52 G N 0.043 108.952 108.800 0.182 0.000 2.693 52 G HA2 -0.139 3.866 3.960 0.075 0.000 0.226 52 G HA3 -0.139 3.866 3.960 0.075 0.000 0.226 52 G C -0.655 174.344 174.900 0.164 0.000 1.354 52 G CA -0.360 44.839 45.100 0.165 0.000 0.873 52 G HN 1.118 nan 8.290 nan 0.000 0.562 53 L N 0.821 122.098 121.223 0.091 0.000 2.485 53 L HA 0.291 4.676 4.340 0.075 0.000 0.275 53 L C 1.121 177.813 176.870 -0.297 0.000 1.207 53 L CA 0.274 55.060 54.840 -0.089 0.000 0.855 53 L CB 0.429 42.453 42.059 -0.059 0.000 1.114 53 L HN 0.607 nan 8.230 nan 0.000 0.485 54 Q N 2.699 122.154 119.800 -0.576 0.000 2.306 54 Q HA 0.550 4.935 4.340 0.075 0.000 0.265 54 Q C -1.736 173.683 176.000 -0.969 0.000 1.022 54 Q CA -0.738 54.662 55.803 -0.670 0.000 0.853 54 Q CB 2.356 30.832 28.738 -0.437 0.000 1.327 54 Q HN 0.353 nan 8.270 nan 0.000 0.449 55 Y N 0.676 120.876 120.300 -0.167 0.000 2.396 55 Y HA 0.318 4.910 4.550 0.070 0.000 0.332 55 Y C -1.006 174.871 175.900 -0.038 0.000 1.034 55 Y CA -1.042 57.041 58.100 -0.030 0.000 1.057 55 Y CB 1.205 39.693 38.460 0.046 0.000 1.220 55 Y HN 0.590 nan 8.280 nan 0.000 0.440 56 F N 5.007 124.991 119.950 0.057 0.000 2.424 56 F HA 0.694 5.269 4.527 0.080 0.000 0.356 56 F C -1.596 174.237 175.800 0.056 0.000 1.110 56 F CA -0.880 57.138 58.000 0.029 0.000 1.161 56 F CB 0.255 39.285 39.000 0.050 0.000 1.115 56 F HN 0.338 nan 8.300 nan 0.000 0.507 57 L N 6.069 126.962 121.223 -0.550 0.000 2.341 57 L HA 0.712 5.098 4.340 0.075 0.000 0.267 57 L C -0.687 175.845 176.870 -0.564 0.000 1.009 57 L CA -0.689 53.781 54.840 -0.615 0.000 0.819 57 L CB 2.135 43.812 42.059 -0.636 0.000 1.323 57 L HN 0.737 nan 8.230 nan 0.000 0.425 58 R N -0.307 120.054 120.500 -0.231 0.000 2.846 58 R HA 0.581 4.966 4.340 0.075 0.000 0.263 58 R C -0.712 175.660 176.300 0.121 0.000 1.080 58 R CA -1.115 54.942 56.100 -0.071 0.000 0.961 58 R CB 0.341 30.549 30.300 -0.153 0.000 1.231 58 R HN 0.399 nan 8.270 nan 0.000 0.465 59 R N 0.342 120.904 120.500 0.103 0.000 2.481 59 R HA 0.327 4.712 4.340 0.075 0.000 0.291 59 R C -0.313 176.023 176.300 0.059 0.000 0.934 59 R CA 1.977 58.132 56.100 0.093 0.000 1.116 59 R CB -0.735 29.605 30.300 0.067 0.000 0.895 59 R HN 0.952 nan 8.270 nan 0.000 0.410 60 G N 2.950 111.789 108.800 0.065 0.000 2.369 60 G HA2 -0.033 3.973 3.960 0.075 0.000 0.295 60 G HA3 -0.033 3.973 3.960 0.075 0.000 0.295 60 G C -1.945 172.969 174.900 0.024 0.000 1.298 60 G CA -0.774 44.310 45.100 -0.025 0.000 0.940 60 G HN 0.568 nan 8.290 nan 0.000 0.536 61 D N -0.007 120.341 120.400 -0.087 0.000 2.278 61 D HA 0.543 5.229 4.640 0.075 0.000 0.245 61 D C -1.209 175.144 176.300 0.089 0.000 1.052 61 D CA 0.088 54.123 54.000 0.059 0.000 0.834 61 D CB 1.749 42.476 40.800 -0.122 0.000 1.194 61 D HN 0.285 nan 8.370 nan 0.000 0.481 62 Y N 0.506 121.075 120.300 0.449 0.000 2.447 62 Y HA 0.364 4.968 4.550 0.089 0.000 0.325 62 Y C 0.977 176.982 175.900 0.176 0.000 0.976 62 Y CA -0.760 57.547 58.100 0.345 0.000 1.280 62 Y CB 1.797 40.556 38.460 0.499 0.000 1.104 62 Y HN 0.538 nan 8.280 nan 0.000 0.486 63 A N 1.592 124.439 122.820 0.045 0.000 2.066 63 A HA 0.072 4.437 4.320 0.075 0.000 0.218 63 A C -0.056 177.310 177.584 -0.364 0.000 1.157 63 A CA 1.214 53.011 52.037 -0.399 0.000 0.670 63 A CB -0.142 18.719 19.000 -0.231 0.000 0.804 63 A HN 0.716 nan 8.150 nan 0.000 0.453 64 D N -4.058 116.186 120.400 -0.260 0.000 2.583 64 D HA 0.286 4.971 4.640 0.075 0.000 0.248 64 D C 0.696 176.605 176.300 -0.653 0.000 1.209 64 D CA -0.274 53.489 54.000 -0.397 0.000 0.848 64 D CB 0.508 41.066 40.800 -0.404 0.000 1.431 64 D HN 0.323 nan 8.370 nan 0.000 0.436 65 H N -0.155 118.409 119.070 -0.844 0.000 2.491 65 H HA -0.068 4.529 4.556 0.068 0.000 0.290 65 H C 0.684 175.197 175.328 -1.359 0.000 1.050 65 H CA 0.921 55.953 56.048 -1.693 0.000 1.309 65 H CB 0.304 29.514 29.762 -0.920 0.000 1.392 65 H HN 0.247 nan 8.280 nan 0.000 0.554 66 Q N 1.008 120.447 119.800 -0.602 0.000 2.224 66 Q HA -0.084 4.301 4.340 0.075 0.000 0.203 66 Q C 2.236 178.082 176.000 -0.256 0.000 0.970 66 Q CA 1.193 56.803 55.803 -0.321 0.000 0.865 66 Q CB 0.008 28.598 28.738 -0.247 0.000 0.922 66 Q HN 0.648 nan 8.270 nan 0.000 0.445 67 Q N -0.926 118.720 119.800 -0.257 0.000 2.364 67 Q HA -0.128 4.258 4.340 0.075 0.000 0.207 67 Q C 0.541 176.730 176.000 0.315 0.000 0.970 67 Q CA 1.061 56.882 55.803 0.029 0.000 0.888 67 Q CB 0.005 28.802 28.738 0.098 0.000 0.951 67 Q HN 0.692 nan 8.270 nan 0.000 0.469 68 W N -1.718 119.694 121.300 0.186 0.000 3.102 68 W HA 0.454 5.173 4.660 0.099 0.000 0.401 68 W C 0.024 176.590 176.519 0.079 0.000 1.070 68 W CA -0.576 56.829 57.345 0.100 0.000 1.921 68 W CB -0.100 29.272 29.460 -0.148 0.000 1.118 68 W HN -0.089 nan 8.180 nan 0.000 0.647 69 M N 0.730 120.377 119.600 0.077 0.000 2.899 69 M HA -0.159 4.367 4.480 0.075 0.000 0.195 69 M C 0.954 177.222 176.300 -0.053 0.000 0.603 69 M CA 1.370 56.730 55.300 0.100 0.000 0.712 69 M CB -2.102 30.677 32.600 0.298 0.000 2.569 69 M HN 0.399 nan 8.290 nan 0.000 0.406 70 G N 0.885 109.385 108.800 -0.499 0.000 2.380 70 G HA2 0.345 4.350 3.960 0.075 0.000 0.242 70 G HA3 0.345 4.350 3.960 0.075 0.000 0.242 70 G C 0.738 175.417 174.900 -0.369 0.000 1.298 70 G CA -0.498 44.126 45.100 -0.794 0.000 0.878 70 G HN 0.449 nan 8.290 nan 0.000 0.542 71 L N 1.450 122.547 121.223 -0.210 0.000 2.418 71 L HA 0.167 4.552 4.340 0.075 0.000 0.218 71 L C 1.513 178.242 176.870 -0.236 0.000 1.125 71 L CA 0.737 55.526 54.840 -0.085 0.000 0.835 71 L CB -0.443 41.660 42.059 0.074 0.000 0.953 71 L HN 0.694 nan 8.230 nan 0.000 0.454 72 S N -2.186 113.216 115.700 -0.497 0.000 2.727 72 S HA 0.198 4.713 4.470 0.075 0.000 0.278 72 S C -0.550 173.604 174.600 -0.743 0.000 1.186 72 S CA -0.399 57.471 58.200 -0.550 0.000 0.836 72 S CB 1.256 64.364 63.200 -0.154 0.000 1.186 72 S HN 0.116 nan 8.310 nan 0.000 0.499 73 D N -0.007 120.235 120.400 -0.263 0.000 2.336 73 D HA 0.210 4.895 4.640 0.075 0.000 0.228 73 D C 0.223 176.568 176.300 0.074 0.000 1.120 73 D CA -0.135 53.875 54.000 0.017 0.000 0.839 73 D CB -0.075 40.828 40.800 0.171 0.000 0.932 73 D HN 0.326 nan 8.370 nan 0.000 0.509 74 S N 0.202 115.928 115.700 0.043 0.000 2.405 74 S HA 0.390 4.905 4.470 0.075 0.000 0.291 74 S C -0.649 174.033 174.600 0.136 0.000 1.137 74 S CA -0.529 57.723 58.200 0.087 0.000 1.061 74 S CB 0.128 63.374 63.200 0.076 0.000 1.001 74 S HN 0.082 nan 8.310 nan 0.000 0.507 75 V N 7.364 127.357 119.914 0.132 0.000 2.482 75 V HA 0.491 4.656 4.120 0.075 0.000 0.295 75 V C 0.450 176.617 176.094 0.122 0.000 1.026 75 V CA -0.661 61.720 62.300 0.135 0.000 0.856 75 V CB 1.655 33.528 31.823 0.083 0.000 1.001 75 V HN 0.903 nan 8.190 nan 0.000 0.424 76 R N 2.028 122.612 120.500 0.141 0.000 2.509 76 R HA 0.341 4.726 4.340 0.075 0.000 0.297 76 R C 0.276 176.642 176.300 0.110 0.000 0.951 76 R CA 0.280 56.446 56.100 0.110 0.000 1.103 76 R CB 1.208 31.552 30.300 0.073 0.000 1.283 76 R HN 0.764 nan 8.270 nan 0.000 0.534 77 S N -0.428 115.376 115.700 0.173 0.000 2.588 77 S HA 0.617 5.133 4.470 0.075 0.000 0.269 77 S C -0.816 174.038 174.600 0.423 0.000 1.157 77 S CA -0.969 57.343 58.200 0.185 0.000 0.824 77 S CB 1.993 65.088 63.200 -0.176 0.000 1.126 77 S HN 0.253 nan 8.310 nan 0.000 0.464 78 C N 0.063 119.695 119.300 0.554 0.000 2.985 78 C HA 0.881 5.386 4.460 0.075 0.000 0.332 78 C C -0.809 174.651 174.990 0.782 0.000 1.164 78 C CA -0.713 58.702 59.018 0.662 0.000 1.347 78 C CB 1.067 29.056 27.740 0.415 0.000 1.764 78 C HN 1.223 nan 8.230 nan 0.000 0.489 79 R N 1.728 122.634 120.500 0.675 0.000 2.494 79 R HA 0.687 5.072 4.340 0.075 0.000 0.305 79 R C -1.203 175.089 176.300 -0.013 0.000 0.959 79 R CA -0.732 55.538 56.100 0.284 0.000 0.864 79 R CB 1.490 31.885 30.300 0.159 0.000 1.159 79 R HN 0.906 nan 8.270 nan 0.000 0.446 80 L N 6.459 127.354 121.223 -0.547 0.000 2.369 80 L HA 0.327 4.712 4.340 0.075 0.000 0.279 80 L C -0.758 175.825 176.870 -0.478 0.000 1.108 80 L CA 0.293 54.463 54.840 -1.116 0.000 0.852 80 L CB 0.532 41.892 42.059 -1.167 0.000 1.169 80 L HN 0.555 nan 8.230 nan 0.000 0.452 81 I N 7.650 128.010 120.570 -0.349 0.000 2.371 81 I HA 0.270 4.485 4.170 0.075 0.000 0.290 81 I C -1.769 174.286 176.117 -0.103 0.000 1.028 81 I CA -1.800 59.425 61.300 -0.125 0.000 1.345 81 I CB 0.590 38.590 38.000 0.000 0.000 1.407 81 I HN 0.554 nan 8.210 nan 0.000 0.501 82 P HA -0.053 nan 4.420 nan 0.000 0.264 82 P C -0.267 177.037 177.300 0.007 0.000 1.193 82 P CA 0.078 63.157 63.100 -0.034 0.000 0.763 82 P CB 0.239 31.922 31.700 -0.028 0.000 0.810 83 H N 1.981 121.027 119.070 -0.039 0.000 2.871 83 H HA 0.198 4.798 4.556 0.074 0.000 0.355 83 H C -0.667 174.637 175.328 -0.041 0.000 1.092 83 H CA 0.591 56.624 56.048 -0.024 0.000 1.420 83 H CB 0.614 30.359 29.762 -0.028 0.000 1.400 83 H HN 0.302 nan 8.280 nan 0.000 0.604 84 S N 2.500 117.587 115.700 -1.022 0.000 2.541 84 S HA 0.495 5.011 4.470 0.075 0.000 0.280 84 S C -0.044 173.928 174.600 -1.047 0.000 1.112 84 S CA -0.146 57.498 58.200 -0.927 0.000 0.925 84 S CB 1.289 64.181 63.200 -0.513 0.000 1.067 84 S HN 0.991 nan 8.310 nan 0.000 0.479 88 H N 0.604 119.651 119.070 -0.038 0.000 2.771 88 H HA 0.745 5.346 4.556 0.075 0.000 0.361 88 H C -0.438 175.079 175.328 0.315 0.000 1.108 88 H CA -0.495 55.576 56.048 0.038 0.000 1.201 88 H CB 2.096 31.631 29.762 -0.378 0.000 1.681 88 H HN 0.829 nan 8.280 nan 0.000 0.534 89 R N 2.748 123.632 120.500 0.641 0.000 2.536 89 R HA 0.500 4.885 4.340 0.075 0.000 0.269 89 R C -1.900 174.528 176.300 0.213 0.000 1.113 89 R CA -0.512 55.827 56.100 0.399 0.000 0.948 89 R CB 2.046 32.455 30.300 0.182 0.000 1.237 89 R HN 0.689 nan 8.270 nan 0.000 0.441 90 I N 3.127 123.637 120.570 -0.100 0.000 2.722 90 I HA 0.494 4.709 4.170 0.075 0.000 0.295 90 I C -1.217 174.690 176.117 -0.350 0.000 1.161 90 I CA -0.930 60.129 61.300 -0.402 0.000 1.032 90 I CB 2.049 39.392 38.000 -1.095 0.000 1.244 90 I HN 0.643 nan 8.210 nan 0.000 0.421 91 R N 7.332 127.632 120.500 -0.335 0.000 2.338 91 R HA 0.648 5.034 4.340 0.075 0.000 0.317 91 R C -1.458 174.565 176.300 -0.462 0.000 0.968 91 R CA -0.656 55.177 56.100 -0.445 0.000 0.849 91 R CB 1.567 31.600 30.300 -0.446 0.000 1.128 91 R HN 0.493 nan 8.270 nan 0.000 0.448 92 L N 4.119 125.012 121.223 -0.550 0.000 2.313 92 L HA 0.486 4.872 4.340 0.075 0.000 0.283 92 L C -0.934 175.678 176.870 -0.431 0.000 1.013 92 L CA -0.896 53.719 54.840 -0.375 0.000 0.816 92 L CB 0.875 42.746 42.059 -0.313 0.000 1.236 92 L HN 0.484 nan 8.230 nan 0.000 0.419 93 Y N 0.688 120.980 120.300 -0.012 0.000 2.409 93 Y HA 0.143 4.738 4.550 0.075 0.000 0.339 93 Y C 1.191 177.182 175.900 0.152 0.000 1.033 93 Y CA -0.523 57.622 58.100 0.075 0.000 1.094 93 Y CB 1.847 40.383 38.460 0.127 0.000 1.210 93 Y HN 0.626 nan 8.280 nan 0.000 0.456 94 E N 2.139 122.468 120.200 0.214 0.000 2.077 94 E HA -0.115 4.280 4.350 0.075 0.000 0.193 94 E C -0.083 176.571 176.600 0.090 0.000 0.989 94 E CA 1.106 57.443 56.400 -0.104 0.000 0.800 94 E CB 0.324 29.701 29.700 -0.539 0.000 0.746 94 E HN 0.622 nan 8.360 nan 0.000 0.452 95 R N 0.250 120.840 120.500 0.150 0.000 2.919 95 R HA 0.266 4.652 4.340 0.075 0.000 0.260 95 R C -0.566 175.835 176.300 0.169 0.000 1.067 95 R CA -0.755 55.405 56.100 0.100 0.000 1.003 95 R CB 1.269 31.575 30.300 0.010 0.000 1.192 95 R HN 0.049 nan 8.270 nan 0.000 0.488 96 E N 0.760 121.021 120.200 0.101 0.000 2.438 96 E HA -0.119 4.276 4.350 0.075 0.000 0.261 96 E C -0.692 175.892 176.600 -0.026 0.000 1.103 96 E CA 0.167 56.609 56.400 0.070 0.000 0.959 96 E CB 0.321 30.026 29.700 0.008 0.000 0.958 96 E HN 0.461 nan 8.360 nan 0.000 0.447 97 D N 2.035 122.366 120.400 -0.115 0.000 2.800 97 D HA -0.235 4.450 4.640 0.075 0.000 0.232 97 D C -0.824 175.315 176.300 -0.268 0.000 1.137 97 D CA 1.197 55.033 54.000 -0.272 0.000 0.718 97 D CB -1.292 39.393 40.800 -0.191 0.000 1.084 97 D HN 0.535 nan 8.370 nan 0.000 0.432 98 Y N -3.089 116.947 120.300 -0.440 0.000 3.929 98 Y HA -0.338 4.257 4.550 0.075 0.000 0.225 98 Y C 1.001 176.560 175.900 -0.569 0.000 1.200 98 Y CA 0.460 57.912 58.100 -1.080 0.000 1.791 98 Y CB -1.857 36.041 38.460 -0.936 0.000 1.561 98 Y HN 0.224 nan 8.280 nan 0.000 0.657 99 R N 0.057 120.512 120.500 -0.075 0.000 2.674 99 R HA 0.759 5.144 4.340 0.075 0.000 0.266 99 R C 1.163 177.550 176.300 0.145 0.000 1.016 99 R CA 0.027 56.154 56.100 0.045 0.000 1.062 99 R CB 1.235 31.541 30.300 0.010 0.000 1.142 99 R HN 0.481 nan 8.270 nan 0.000 0.517 100 G N 0.908 109.779 108.800 0.118 0.000 2.693 100 G HA2 -0.220 3.786 3.960 0.075 0.000 0.226 100 G HA3 -0.220 3.786 3.960 0.075 0.000 0.226 100 G C -0.792 174.198 174.900 0.150 0.000 1.354 100 G CA -0.653 44.505 45.100 0.097 0.000 0.873 100 G HN 0.409 nan 8.290 nan 0.000 0.562 101 Q N -0.468 119.391 119.800 0.099 0.000 2.454 101 Q HA 0.543 4.928 4.340 0.075 0.000 0.247 101 Q C 0.712 176.836 176.000 0.206 0.000 1.028 101 Q CA 0.213 56.120 55.803 0.173 0.000 0.910 101 Q CB 1.075 29.959 28.738 0.243 0.000 1.276 101 Q HN 0.777 nan 8.270 nan 0.000 0.489 102 M N 2.121 121.757 119.600 0.060 0.000 2.470 102 M HA 0.513 5.038 4.480 0.075 0.000 0.285 102 M C -2.004 173.979 176.300 -0.529 0.000 1.213 102 M CA -0.739 54.335 55.300 -0.378 0.000 0.901 102 M CB 2.143 34.331 32.600 -0.686 0.000 1.718 102 M HN 0.780 nan 8.290 nan 0.000 0.469 103 I N 2.515 122.531 120.570 -0.923 0.000 2.608 103 I HA 0.469 4.685 4.170 0.075 0.000 0.295 103 I C -1.167 174.471 176.117 -0.798 0.000 1.049 103 I CA -0.253 60.517 61.300 -0.884 0.000 1.063 103 I CB 1.991 39.287 38.000 -1.173 0.000 1.248 103 I HN 0.843 nan 8.210 nan 0.000 0.424 104 E N 6.341 126.106 120.200 -0.726 0.000 2.187 104 E HA 0.474 4.869 4.350 0.075 0.000 0.268 104 E C -1.909 174.304 176.600 -0.645 0.000 0.896 104 E CA -0.562 55.504 56.400 -0.558 0.000 0.766 104 E CB 1.430 30.919 29.700 -0.352 0.000 1.142 104 E HN 0.476 nan 8.360 nan 0.000 0.408 105 F N 1.162 120.996 119.950 -0.193 0.000 2.532 105 F HA 0.280 4.853 4.527 0.077 0.000 0.321 105 F C 1.089 176.969 175.800 0.134 0.000 1.089 105 F CA -0.589 57.382 58.000 -0.049 0.000 0.926 105 F CB 2.414 41.361 39.000 -0.088 0.000 1.168 105 F HN 0.515 nan 8.300 nan 0.000 0.459 106 T N -2.656 112.153 114.554 0.424 0.000 3.043 106 T HA 0.397 4.792 4.350 0.075 0.000 0.272 106 T C -0.052 174.859 174.700 0.351 0.000 0.990 106 T CA -0.147 62.200 62.100 0.412 0.000 0.897 106 T CB -0.106 68.890 68.868 0.214 0.000 1.111 106 T HN 0.556 nan 8.240 nan 0.000 0.529 107 E N 0.970 121.405 120.200 0.392 0.000 2.410 107 E HA 0.448 4.843 4.350 0.075 0.000 0.269 107 E C -1.418 175.317 176.600 0.225 0.000 0.937 107 E CA -1.219 55.308 56.400 0.212 0.000 0.793 107 E CB 1.066 30.865 29.700 0.165 0.000 1.314 107 E HN 0.072 nan 8.360 nan 0.000 0.447 108 D N 0.571 121.026 120.400 0.092 0.000 2.423 108 D HA 0.054 4.739 4.640 0.075 0.000 0.238 108 D C -0.760 175.558 176.300 0.030 0.000 1.142 108 D CA 0.198 54.254 54.000 0.094 0.000 0.884 108 D CB 0.732 41.580 40.800 0.080 0.000 1.199 108 D HN 0.249 nan 8.370 nan 0.000 0.438 109 C N 2.077 121.336 119.300 -0.067 0.000 2.344 109 C HA 0.307 4.812 4.460 0.075 0.000 0.326 109 C C 1.552 176.468 174.990 -0.122 0.000 1.201 109 C CA -0.312 58.562 59.018 -0.239 0.000 1.410 109 C CB -0.357 26.868 27.740 -0.857 0.000 2.070 109 C HN 0.631 nan 8.230 nan 0.000 0.445 110 S N 2.558 118.182 115.700 -0.126 0.000 2.489 110 S HA 0.045 4.560 4.470 0.075 0.000 0.228 110 S C 0.509 174.912 174.600 -0.329 0.000 0.995 110 S CA 0.302 58.266 58.200 -0.393 0.000 0.934 110 S CB -0.114 62.932 63.200 -0.256 0.000 0.771 110 S HN 0.998 nan 8.310 nan 0.000 0.522 111 C N 1.419 120.620 119.300 -0.166 0.000 2.789 111 C HA 0.547 5.052 4.460 0.075 0.000 0.367 111 C C 0.975 175.956 174.990 -0.014 0.000 1.062 111 C CA -1.085 57.876 59.018 -0.096 0.000 1.297 111 C CB 0.035 27.735 27.740 -0.067 0.000 1.794 111 C HN 0.536 nan 8.230 nan 0.000 0.474 112 L N 4.313 125.542 121.223 0.011 0.000 2.079 112 L HA -0.067 4.319 4.340 0.075 0.000 0.210 112 L C 2.152 179.139 176.870 0.194 0.000 1.081 112 L CA 2.284 57.196 54.840 0.121 0.000 0.752 112 L CB -0.222 41.925 42.059 0.147 0.000 0.896 112 L HN 0.845 nan 8.230 nan 0.000 0.433 113 Q N -0.480 119.394 119.800 0.123 0.000 2.436 113 Q HA -0.096 4.289 4.340 0.075 0.000 0.209 113 Q C 1.623 177.670 176.000 0.080 0.000 0.965 113 Q CA 0.887 56.752 55.803 0.103 0.000 0.910 113 Q CB -0.246 28.523 28.738 0.051 0.000 0.980 113 Q HN 0.510 nan 8.270 nan 0.000 0.491 114 D N -0.226 120.222 120.400 0.079 0.000 2.264 114 D HA -0.087 4.599 4.640 0.075 0.000 0.208 114 D C 1.252 177.617 176.300 0.108 0.000 0.966 114 D CA 0.800 54.843 54.000 0.071 0.000 0.864 114 D CB 0.309 41.143 40.800 0.057 0.000 0.933 114 D HN 0.192 nan 8.370 nan 0.000 0.499 115 R N -1.214 119.393 120.500 0.179 0.000 2.394 115 R HA 0.179 4.564 4.340 0.075 0.000 0.220 115 R C -0.199 176.285 176.300 0.308 0.000 0.887 115 R CA -0.176 56.056 56.100 0.220 0.000 1.034 115 R CB 0.962 31.440 30.300 0.297 0.000 1.179 115 R HN 0.054 nan 8.270 nan 0.000 0.561 116 F N 1.783 121.798 119.950 0.109 0.000 2.653 116 F HA 0.380 4.952 4.527 0.075 0.000 0.327 116 F C -0.436 175.422 175.800 0.097 0.000 1.195 116 F CA -1.187 56.900 58.000 0.146 0.000 0.993 116 F CB 1.180 40.309 39.000 0.215 0.000 1.259 116 F HN -0.322 nan 8.300 nan 0.000 0.478 117 R N 6.343 126.654 120.500 -0.316 0.000 4.496 117 R HA 0.275 4.660 4.340 0.075 0.000 0.211 117 R C -1.690 174.018 176.300 -0.987 0.000 1.738 117 R CA 0.013 55.810 56.100 -0.504 0.000 1.528 117 R CB -1.073 28.941 30.300 -0.476 0.000 1.414 117 R HN 0.402 nan 8.270 nan 0.000 0.812 118 F N -0.725 119.086 119.950 -0.232 0.000 2.588 118 F HA 0.289 4.861 4.527 0.075 0.000 0.314 118 F C 1.039 176.840 175.800 0.002 0.000 1.134 118 F CA -0.898 57.010 58.000 -0.152 0.000 0.961 118 F CB 1.631 40.467 39.000 -0.273 0.000 1.239 118 F HN -0.061 nan 8.300 nan 0.000 0.448 119 N N 1.030 119.837 118.700 0.177 0.000 2.446 119 N HA 0.006 4.791 4.740 0.075 0.000 0.179 119 N C -0.345 175.263 175.510 0.163 0.000 1.054 119 N CA 0.614 53.748 53.050 0.140 0.000 0.905 119 N CB 0.271 38.812 38.487 0.090 0.000 0.973 119 N HN 0.684 nan 8.380 nan 0.000 0.448 120 E N 0.038 120.368 120.200 0.217 0.000 2.256 120 E HA 0.406 4.801 4.350 0.075 0.000 0.267 120 E C -0.620 176.114 176.600 0.223 0.000 0.892 120 E CA -0.700 55.798 56.400 0.163 0.000 0.775 120 E CB 2.327 32.109 29.700 0.136 0.000 1.207 120 E HN -0.128 nan 8.360 nan 0.000 0.420 121 I N 2.556 123.227 120.570 0.168 0.000 2.389 121 I HA 0.170 4.385 4.170 0.075 0.000 0.288 121 I C 0.554 176.844 176.117 0.288 0.000 0.999 121 I CA -0.336 61.113 61.300 0.248 0.000 1.129 121 I CB 1.008 39.107 38.000 0.165 0.000 1.288 121 I HN 0.666 nan 8.210 nan 0.000 0.444 122 H N 3.253 122.557 119.070 0.389 0.000 2.705 122 H HA 0.235 4.837 4.556 0.076 0.000 0.269 122 H C 0.192 175.760 175.328 0.401 0.000 0.998 122 H CA 0.179 56.454 56.048 0.379 0.000 1.193 122 H CB 1.164 31.064 29.762 0.230 0.000 1.485 122 H HN 0.670 nan 8.280 nan 0.000 0.521 123 S N 0.443 116.497 115.700 0.591 0.000 2.587 123 S HA 0.538 5.053 4.470 0.075 0.000 0.269 123 S C -1.386 173.590 174.600 0.626 0.000 1.154 123 S CA -1.032 57.539 58.200 0.618 0.000 0.824 123 S CB 2.133 65.584 63.200 0.417 0.000 1.118 123 S HN 0.159 nan 8.310 nan 0.000 0.462 124 L N -1.194 120.408 121.223 0.631 0.000 2.582 124 L HA 0.746 5.132 4.340 0.075 0.000 0.257 124 L C -1.162 175.939 176.870 0.384 0.000 0.974 124 L CA -0.764 54.280 54.840 0.339 0.000 0.851 124 L CB 1.639 43.644 42.059 -0.090 0.000 1.424 124 L HN 0.927 nan 8.230 nan 0.000 0.412 125 N N 0.475 119.240 118.700 0.108 0.000 2.442 125 N HA 0.657 5.442 4.740 0.075 0.000 0.274 125 N C -1.523 174.006 175.510 0.031 0.000 1.002 125 N CA -0.686 52.428 53.050 0.108 0.000 0.910 125 N CB 2.053 40.449 38.487 -0.152 0.000 1.244 125 N HN 0.599 nan 8.380 nan 0.000 0.492 126 V N 5.804 125.801 119.914 0.137 0.000 2.299 126 V HA 0.123 4.288 4.120 0.075 0.000 0.255 126 V C 1.352 177.526 176.094 0.135 0.000 1.100 126 V CA -0.214 62.139 62.300 0.090 0.000 0.938 126 V CB 0.502 32.430 31.823 0.176 0.000 1.139 126 V HN 0.769 nan 8.190 nan 0.000 0.490 127 L N 2.751 124.031 121.223 0.096 0.000 2.095 127 L HA 0.156 4.541 4.340 0.075 0.000 0.204 127 L C 0.720 177.661 176.870 0.119 0.000 1.080 127 L CA 1.240 56.135 54.840 0.092 0.000 0.759 127 L CB 0.156 42.247 42.059 0.053 0.000 0.914 127 L HN 0.591 nan 8.230 nan 0.000 0.439 128 E N -1.114 119.198 120.200 0.187 0.000 2.290 128 E HA 0.514 4.909 4.350 0.075 0.000 0.274 128 E C -0.348 176.422 176.600 0.283 0.000 0.889 128 E CA -0.200 56.297 56.400 0.162 0.000 0.760 128 E CB 2.067 31.827 29.700 0.100 0.000 1.206 128 E HN 0.144 nan 8.360 nan 0.000 0.419 129 G N 1.700 110.596 108.800 0.161 0.000 2.814 129 G HA2 -0.199 3.806 3.960 0.075 0.000 0.677 129 G HA3 -0.199 3.806 3.960 0.075 0.000 0.677 129 G C -0.423 174.662 174.900 0.308 0.000 1.429 129 G CA -0.562 44.665 45.100 0.212 0.000 0.868 129 G HN 0.423 nan 8.290 nan 0.000 0.553 130 S N -0.390 115.417 115.700 0.179 0.000 2.608 130 S HA 0.839 5.354 4.470 0.075 0.000 0.291 130 S C -0.756 173.753 174.600 -0.151 0.000 1.146 130 S CA -0.134 58.137 58.200 0.119 0.000 1.043 130 S CB 1.219 64.457 63.200 0.062 0.000 1.037 130 S HN 0.625 nan 8.310 nan 0.000 0.520 131 W N 0.104 121.288 121.300 -0.193 0.000 3.031 131 W HA 0.614 5.319 4.660 0.074 0.000 0.337 131 W C -1.374 174.958 176.519 -0.311 0.000 1.187 131 W CA -0.757 56.410 57.345 -0.297 0.000 1.166 131 W CB 0.958 30.262 29.460 -0.260 0.000 1.437 131 W HN 0.282 nan 8.180 nan 0.000 0.551 132 V N 3.316 123.155 119.914 -0.125 0.000 2.384 132 V HA 0.381 4.547 4.120 0.075 0.000 0.287 132 V C -0.697 175.284 176.094 -0.189 0.000 1.020 132 V CA -0.967 61.166 62.300 -0.278 0.000 0.850 132 V CB 1.054 32.556 31.823 -0.536 0.000 0.987 132 V HN 0.380 nan 8.190 nan 0.000 0.436 133 L N 6.066 127.149 121.223 -0.233 0.000 2.312 133 L HA 0.566 4.952 4.340 0.075 0.000 0.281 133 L C -1.057 175.705 176.870 -0.180 0.000 1.070 133 L CA 0.184 54.947 54.840 -0.128 0.000 0.805 133 L CB 0.785 42.705 42.059 -0.231 0.000 1.174 133 L HN 0.533 nan 8.230 nan 0.000 0.434 134 Y N 2.688 123.011 120.300 0.038 0.000 2.393 134 Y HA 0.249 4.844 4.550 0.075 0.000 0.341 134 Y C 1.110 177.051 175.900 0.067 0.000 0.988 134 Y CA -0.515 57.597 58.100 0.021 0.000 1.078 134 Y CB 1.650 40.146 38.460 0.060 0.000 1.203 134 Y HN 0.740 nan 8.280 nan 0.000 0.453 135 E N 2.182 122.505 120.200 0.206 0.000 2.130 135 E HA -0.123 4.272 4.350 0.075 0.000 0.196 135 E C -0.499 176.189 176.600 0.146 0.000 0.998 135 E CA 1.159 57.681 56.400 0.203 0.000 0.806 135 E CB 0.212 30.005 29.700 0.156 0.000 0.738 135 E HN 0.546 nan 8.360 nan 0.000 0.459 136 L N 0.402 121.702 121.223 0.128 0.000 2.323 136 L HA 0.284 4.669 4.340 0.075 0.000 0.265 136 L C 0.286 177.146 176.870 -0.017 0.000 1.012 136 L CA -1.099 53.774 54.840 0.055 0.000 0.820 136 L CB 1.793 43.878 42.059 0.043 0.000 1.334 136 L HN -0.016 nan 8.230 nan 0.000 0.427 137 S N 0.464 116.124 115.700 -0.067 0.000 2.576 137 S HA 0.059 4.575 4.470 0.075 0.000 0.272 137 S C 0.562 174.988 174.600 -0.289 0.000 1.352 137 S CA -0.280 57.816 58.200 -0.174 0.000 1.021 137 S CB 0.343 63.468 63.200 -0.125 0.000 0.887 137 S HN 0.813 nan 8.310 nan 0.000 0.542 138 N N 0.523 118.898 118.700 -0.542 0.000 2.747 138 N HA -0.207 4.578 4.740 0.075 0.000 0.249 138 N C -0.932 174.225 175.510 -0.588 0.000 1.107 138 N CA 1.204 53.859 53.050 -0.657 0.000 0.707 138 N CB -2.003 36.316 38.487 -0.281 0.000 1.054 138 N HN 0.870 nan 8.380 nan 0.000 0.555 139 Y N -2.567 117.464 120.300 -0.449 0.000 3.178 139 Y HA -0.292 4.304 4.550 0.076 0.000 0.200 139 Y C 0.777 176.338 175.900 -0.564 0.000 1.427 139 Y CA 0.768 58.216 58.100 -1.088 0.000 1.250 139 Y CB -2.314 35.589 38.460 -0.928 0.000 1.421 139 Y HN 0.289 nan 8.280 nan 0.000 0.506 140 R N -0.424 120.009 120.500 -0.111 0.000 2.912 140 R HA 0.788 5.173 4.340 0.075 0.000 0.262 140 R C 0.908 177.330 176.300 0.204 0.000 1.057 140 R CA -0.708 55.451 56.100 0.098 0.000 0.981 140 R CB 2.018 32.337 30.300 0.032 0.000 1.201 140 R HN 0.552 nan 8.270 nan 0.000 0.484 141 G N 0.919 109.819 108.800 0.166 0.000 2.642 141 G HA2 -0.273 3.732 3.960 0.075 0.000 0.231 141 G HA3 -0.273 3.732 3.960 0.075 0.000 0.231 141 G C -0.838 174.110 174.900 0.080 0.000 1.338 141 G CA -0.651 44.523 45.100 0.122 0.000 0.883 141 G HN 0.521 nan 8.290 nan 0.000 0.570 142 R N 0.561 121.042 120.500 -0.030 0.000 2.570 142 R HA 0.260 4.646 4.340 0.075 0.000 0.277 142 R C 0.451 176.400 176.300 -0.584 0.000 1.039 142 R CA 0.416 56.358 56.100 -0.264 0.000 1.065 142 R CB 0.238 30.394 30.300 -0.240 0.000 0.964 142 R HN 0.588 nan 8.270 nan 0.000 0.428 143 Q N 2.358 121.738 119.800 -0.701 0.000 2.274 143 Q HA 0.339 4.724 4.340 0.075 0.000 0.260 143 Q C -1.387 174.107 176.000 -0.844 0.000 0.974 143 Q CA -0.580 54.744 55.803 -0.799 0.000 0.876 143 Q CB 1.864 30.275 28.738 -0.546 0.000 1.297 143 Q HN 0.456 nan 8.270 nan 0.000 0.446 144 Y N 0.939 121.110 120.300 -0.214 0.000 2.329 144 Y HA 0.304 4.900 4.550 0.077 0.000 0.328 144 Y C -0.593 175.230 175.900 -0.128 0.000 0.992 144 Y CA -1.055 57.006 58.100 -0.066 0.000 1.151 144 Y CB 0.967 39.485 38.460 0.098 0.000 1.150 144 Y HN 0.513 nan 8.280 nan 0.000 0.450 145 L N 5.062 126.336 121.223 0.085 0.000 2.410 145 L HA 0.421 4.806 4.340 0.075 0.000 0.273 145 L C -1.097 175.827 176.870 0.090 0.000 1.152 145 L CA 0.137 55.010 54.840 0.054 0.000 0.855 145 L CB 0.151 42.276 42.059 0.110 0.000 1.129 145 L HN 0.590 nan 8.230 nan 0.000 0.463 146 L N 6.707 127.941 121.223 0.018 0.000 2.349 146 L HA 0.527 4.912 4.340 0.075 0.000 0.278 146 L C -0.269 176.693 176.870 0.154 0.000 0.996 146 L CA -0.377 54.451 54.840 -0.020 0.000 0.825 146 L CB 1.535 43.429 42.059 -0.274 0.000 1.243 146 L HN 0.685 nan 8.230 nan 0.000 0.412 147 M N 2.973 122.744 119.600 0.284 0.000 2.705 147 M HA 0.507 5.032 4.480 0.075 0.000 0.311 147 M C -2.431 174.043 176.300 0.291 0.000 1.214 147 M CA -1.885 53.559 55.300 0.241 0.000 0.920 147 M CB 2.053 34.754 32.600 0.168 0.000 1.687 147 M HN 0.194 nan 8.290 nan 0.000 0.481 148 P HA 0.170 nan 4.420 nan 0.000 0.262 148 P C -0.348 177.052 177.300 0.167 0.000 1.182 148 P CA 0.598 63.812 63.100 0.191 0.000 0.761 148 P CB 0.244 32.019 31.700 0.125 0.000 0.795 149 G N 2.088 110.999 108.800 0.185 0.000 2.356 149 G HA2 0.071 4.076 3.960 0.075 0.000 0.300 149 G HA3 0.071 4.076 3.960 0.075 0.000 0.300 149 G C -2.030 172.963 174.900 0.155 0.000 1.331 149 G CA -0.781 44.377 45.100 0.097 0.000 0.905 149 G HN 0.342 nan 8.290 nan 0.000 0.587 150 D N -0.180 120.241 120.400 0.036 0.000 2.210 150 D HA 0.533 5.218 4.640 0.075 0.000 0.249 150 D C -1.016 175.255 176.300 -0.048 0.000 1.062 150 D CA 0.425 54.524 54.000 0.165 0.000 0.891 150 D CB 1.566 42.423 40.800 0.095 0.000 1.186 150 D HN 0.273 nan 8.370 nan 0.000 0.432 151 Y N 0.952 121.416 120.300 0.273 0.000 2.594 151 Y HA 0.229 4.824 4.550 0.074 0.000 0.338 151 Y C 1.368 177.404 175.900 0.227 0.000 1.019 151 Y CA -0.559 57.706 58.100 0.275 0.000 1.306 151 Y CB 1.108 39.846 38.460 0.464 0.000 1.094 151 Y HN 0.158 nan 8.280 nan 0.000 0.534 152 R N 1.544 122.085 120.500 0.068 0.000 2.189 152 R HA 0.047 4.432 4.340 0.075 0.000 0.218 152 R C 0.365 176.650 176.300 -0.024 0.000 1.074 152 R CA 0.830 56.867 56.100 -0.105 0.000 0.991 152 R CB 0.257 30.424 30.300 -0.222 0.000 0.883 152 R HN 0.592 nan 8.270 nan 0.000 0.457 153 R N -1.692 118.784 120.500 -0.040 0.000 2.747 153 R HA 0.050 4.435 4.340 0.075 0.000 0.272 153 R C 0.273 176.213 176.300 -0.600 0.000 1.032 153 R CA -0.770 55.214 56.100 -0.192 0.000 0.896 153 R CB 0.131 30.252 30.300 -0.298 0.000 1.253 153 R HN -0.064 nan 8.270 nan 0.000 0.461 154 Y N -0.291 119.517 120.300 -0.819 0.000 2.333 154 Y HA -0.008 4.586 4.550 0.074 0.000 0.290 154 Y C 1.602 176.671 175.900 -1.385 0.000 1.144 154 Y CA 1.211 58.208 58.100 -1.839 0.000 1.228 154 Y CB -0.629 37.202 38.460 -1.050 0.000 0.985 154 Y HN 0.580 nan 8.280 nan 0.000 0.542 155 Q N 0.915 120.110 119.800 -1.009 0.000 2.226 155 Q HA -0.147 4.238 4.340 0.075 0.000 0.204 155 Q C 1.508 177.299 176.000 -0.347 0.000 0.975 155 Q CA 1.676 57.144 55.803 -0.558 0.000 0.866 155 Q CB -0.280 28.172 28.738 -0.477 0.000 0.915 155 Q HN 0.570 nan 8.270 nan 0.000 0.440 156 D N -0.709 119.508 120.400 -0.306 0.000 2.264 156 D HA -0.122 4.563 4.640 0.075 0.000 0.208 156 D C 0.846 177.340 176.300 0.324 0.000 0.966 156 D CA 0.788 54.791 54.000 0.005 0.000 0.864 156 D CB -0.117 40.727 40.800 0.073 0.000 0.933 156 D HN 0.605 nan 8.370 nan 0.000 0.499 157 W N -0.298 121.128 121.300 0.209 0.000 3.239 157 W HA 0.485 5.188 4.660 0.073 0.000 0.368 157 W C 1.085 177.631 176.519 0.044 0.000 1.154 157 W CA -0.090 57.338 57.345 0.139 0.000 1.860 157 W CB -0.154 29.248 29.460 -0.098 0.000 1.094 157 W HN -0.037 nan 8.180 nan 0.000 0.643 158 G N 0.289 109.104 108.800 0.025 0.000 2.157 158 G HA2 -0.091 3.914 3.960 0.075 0.000 0.248 158 G HA3 -0.091 3.914 3.960 0.075 0.000 0.248 158 G C 0.482 175.389 174.900 0.011 0.000 0.979 158 G CA -0.184 44.964 45.100 0.080 0.000 0.650 158 G HN 0.853 nan 8.290 nan 0.000 0.529 159 A N -0.178 122.464 122.820 -0.297 0.000 2.286 159 A HA 0.796 5.161 4.320 0.075 0.000 0.286 159 A C 1.495 179.080 177.584 0.001 0.000 1.097 159 A CA 1.146 53.023 52.037 -0.265 0.000 0.821 159 A CB 0.607 19.203 19.000 -0.674 0.000 1.076 159 A HN 1.440 nan 8.150 nan 0.000 0.490 160 T N -2.100 112.484 114.554 0.050 0.000 3.069 160 T HA 0.246 4.642 4.350 0.075 0.000 0.252 160 T C 0.208 174.866 174.700 -0.070 0.000 1.053 160 T CA 0.433 62.594 62.100 0.102 0.000 0.964 160 T CB -0.769 68.147 68.868 0.080 0.000 1.005 160 T HN 0.927 nan 8.240 nan 0.000 0.532 161 N N -0.350 118.096 118.700 -0.425 0.000 2.934 161 N HA 0.593 5.378 4.740 0.075 0.000 0.253 161 N C -0.009 174.903 175.510 -0.997 0.000 1.466 161 N CA -0.547 51.936 53.050 -0.945 0.000 0.858 161 N CB 0.816 39.078 38.487 -0.375 0.000 1.459 161 N HN -0.028 nan 8.380 nan 0.000 0.532 162 A N -0.869 121.417 122.820 -0.890 0.000 2.379 162 A HA 0.283 4.648 4.320 0.075 0.000 0.236 162 A C 0.623 178.135 177.584 -0.119 0.000 1.272 162 A CA -0.088 51.650 52.037 -0.498 0.000 0.886 162 A CB -0.546 17.931 19.000 -0.871 0.000 0.962 162 A HN 0.524 nan 8.150 nan 0.000 0.504 163 R N 0.301 120.765 120.500 -0.060 0.000 2.449 163 R HA 0.355 4.740 4.340 0.075 0.000 0.296 163 R C -1.101 175.283 176.300 0.140 0.000 1.047 163 R CA 0.673 56.805 56.100 0.053 0.000 1.018 163 R CB 0.073 30.407 30.300 0.058 0.000 0.962 163 R HN 0.065 nan 8.270 nan 0.000 0.428 164 V N 4.130 124.123 119.914 0.132 0.000 2.686 164 V HA 0.499 4.664 4.120 0.075 0.000 0.306 164 V C 0.652 176.812 176.094 0.111 0.000 1.065 164 V CA -0.185 62.196 62.300 0.136 0.000 0.894 164 V CB 2.013 33.894 31.823 0.096 0.000 1.004 164 V HN 0.943 nan 8.190 nan 0.000 0.424 165 G N 2.381 111.239 108.800 0.097 0.000 2.728 165 G HA2 0.457 4.462 3.960 0.075 0.000 0.203 165 G HA3 0.457 4.462 3.960 0.075 0.000 0.203 165 G C 0.260 175.154 174.900 -0.010 0.000 1.073 165 G CA 0.779 45.907 45.100 0.046 0.000 0.778 165 G HN 0.929 nan 8.290 nan 0.000 0.553 166 S N -0.706 115.006 115.700 0.022 0.000 2.587 166 S HA 0.728 5.244 4.470 0.075 0.000 0.269 166 S C -1.288 173.406 174.600 0.157 0.000 1.154 166 S CA -0.845 57.333 58.200 -0.037 0.000 0.824 166 S CB 1.522 64.519 63.200 -0.339 0.000 1.118 166 S HN 0.948 nan 8.310 nan 0.000 0.462 167 L N -1.406 119.926 121.223 0.182 0.000 2.506 167 L HA 0.848 5.233 4.340 0.075 0.000 0.257 167 L C -0.968 176.119 176.870 0.362 0.000 0.964 167 L CA -1.029 53.974 54.840 0.272 0.000 0.836 167 L CB 2.143 44.215 42.059 0.022 0.000 1.384 167 L HN 0.907 nan 8.230 nan 0.000 0.410 168 R N 1.477 122.162 120.500 0.309 0.000 2.628 168 R HA 0.580 4.966 4.340 0.075 0.000 0.288 168 R C -0.921 175.233 176.300 -0.243 0.000 0.980 168 R CA -0.792 55.297 56.100 -0.018 0.000 0.891 168 R CB 2.124 32.301 30.300 -0.204 0.000 1.188 168 R HN 0.799 nan 8.270 nan 0.000 0.450 169 R N 1.656 121.779 120.500 -0.629 0.000 2.590 169 R HA 0.141 4.526 4.340 0.075 0.000 0.274 169 R C -0.341 175.500 176.300 -0.764 0.000 1.061 169 R CA -0.305 55.047 56.100 -1.246 0.000 1.081 169 R CB 0.842 30.338 30.300 -1.340 0.000 0.984 169 R HN 0.242 nan 8.270 nan 0.000 0.448 170 V N 5.952 125.420 119.914 -0.744 0.000 2.370 170 V HA 0.193 4.358 4.120 0.075 0.000 0.257 170 V C 0.289 176.383 176.094 0.000 0.000 1.064 170 V CA 0.416 62.538 62.300 -0.296 0.000 0.975 170 V CB -0.358 31.368 31.823 -0.161 0.000 1.067 170 V HN 0.565 nan 8.190 nan 0.000 0.485 171 I N 3.441 124.103 120.570 0.153 0.000 2.607 171 I HA 0.361 4.576 4.170 0.075 0.000 0.290 171 I C -0.872 175.447 176.117 0.336 0.000 1.129 171 I CA -0.641 60.817 61.300 0.262 0.000 1.042 171 I CB 2.553 40.700 38.000 0.246 0.000 1.242 171 I HN 0.385 nan 8.210 nan 0.000 0.421 172 D N 4.864 125.439 120.400 0.291 0.000 2.316 172 D HA 0.208 4.894 4.640 0.075 0.000 0.245 172 D C 0.625 177.125 176.300 0.334 0.000 1.171 172 D CA -0.047 54.112 54.000 0.265 0.000 0.856 172 D CB 0.825 41.726 40.800 0.169 0.000 1.090 172 D HN 0.215 nan 8.370 nan 0.000 0.476 173 F N 1.350 121.333 119.950 0.055 0.000 2.269 173 F HA -0.057 4.516 4.527 0.077 0.000 0.301 173 F C 1.506 177.318 175.800 0.020 0.000 1.082 173 F CA 0.382 58.402 58.000 0.034 0.000 1.360 173 F CB -0.347 38.669 39.000 0.027 0.000 1.041 173 F HN 0.144 nan 8.300 nan 0.000 0.512 174 S N 0.000 115.821 115.700 0.201 0.000 2.498 174 S HA 0.000 4.515 4.470 0.075 0.000 0.327 174 S CA 0.000 58.260 58.200 0.100 0.000 1.107 174 S CB 0.000 63.248 63.200 0.079 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517