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 2d04_1_C DATA FIRST_RESID 1 DATA SEQUENCE DSVLLSGQTL YAGHSLTSGS YTLTIQNNcN LVKYQHGRQI WASDTDGQGS DATA SEQUENCE QcRLTLRSDG NLIIYDDNNM VVWGSDCWGN NGTYALVLQQ DGLFVIYGPV DATA SEQUENCE LWPLGLNGCR SLN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.051 0.000 2.045 1 D CA 0.000 54.025 54.000 0.041 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 S N 0.562 116.296 115.700 0.056 0.000 2.701 2 S HA 0.296 4.770 4.470 0.006 0.000 0.220 2 S C 0.551 175.199 174.600 0.079 0.000 0.954 2 S CA -0.120 58.120 58.200 0.067 0.000 0.936 2 S CB 0.184 63.426 63.200 0.069 0.000 0.777 2 S HN 0.183 nan 8.310 nan 0.000 0.518 3 V N 1.584 121.543 119.914 0.076 0.000 2.709 3 V HA 0.635 4.758 4.120 0.006 0.000 0.308 3 V C -0.990 175.156 176.094 0.086 0.000 1.062 3 V CA -0.916 61.437 62.300 0.088 0.000 0.901 3 V CB 1.775 33.645 31.823 0.079 0.000 1.003 3 V HN 0.364 nan 8.190 nan 0.000 0.425 4 L N 5.504 126.787 121.223 0.101 0.000 2.372 4 L HA 0.630 4.973 4.340 0.006 0.000 0.273 4 L C -0.745 176.192 176.870 0.111 0.000 0.989 4 L CA 0.110 55.008 54.840 0.096 0.000 0.841 4 L CB 1.247 43.361 42.059 0.092 0.000 1.225 4 L HN 0.551 nan 8.230 nan 0.000 0.414 5 L N 2.489 123.773 121.223 0.100 0.000 2.416 5 L HA 0.484 4.827 4.340 0.006 0.000 0.262 5 L C 0.728 177.668 176.870 0.117 0.000 1.093 5 L CA -0.829 54.076 54.840 0.109 0.000 0.801 5 L CB 1.328 43.438 42.059 0.085 0.000 1.191 5 L HN 0.577 nan 8.230 nan 0.000 0.459 6 S N 0.763 116.547 115.700 0.139 0.000 2.544 6 S HA 0.254 4.727 4.470 0.006 0.000 0.290 6 S C 0.918 175.584 174.600 0.110 0.000 1.276 6 S CA 0.661 58.948 58.200 0.145 0.000 1.075 6 S CB 0.546 63.859 63.200 0.188 0.000 0.849 6 S HN 1.023 nan 8.310 nan 0.000 0.494 7 G N 2.708 111.570 108.800 0.103 0.000 2.194 7 G HA2 -0.189 3.775 3.960 0.006 0.000 0.236 7 G HA3 -0.189 3.775 3.960 0.006 0.000 0.236 7 G C -0.097 174.852 174.900 0.082 0.000 0.987 7 G CA -0.031 45.121 45.100 0.087 0.000 0.635 7 G HN 0.649 nan 8.290 nan 0.000 0.520 8 Q N -0.293 119.556 119.800 0.082 0.000 2.427 8 Q HA 0.781 5.124 4.340 0.006 0.000 0.232 8 Q C -0.723 175.302 176.000 0.042 0.000 1.018 8 Q CA -0.520 55.329 55.803 0.076 0.000 0.965 8 Q CB 1.549 30.336 28.738 0.082 0.000 1.232 8 Q HN 0.167 nan 8.270 nan 0.000 0.510 9 T N 1.022 115.582 114.554 0.010 0.000 3.032 9 T HA 0.316 4.669 4.350 0.006 0.000 0.312 9 T C -1.512 173.060 174.700 -0.213 0.000 1.078 9 T CA -0.656 61.347 62.100 -0.162 0.000 1.028 9 T CB 1.142 69.776 68.868 -0.389 0.000 1.091 9 T HN 0.343 nan 8.240 nan 0.000 0.457 10 L N 4.411 125.527 121.223 -0.178 0.000 2.268 10 L HA 0.496 4.840 4.340 0.006 0.000 0.289 10 L C -0.936 175.815 176.870 -0.197 0.000 1.064 10 L CA -0.271 54.531 54.840 -0.063 0.000 0.824 10 L CB -0.458 41.604 42.059 0.004 0.000 1.202 10 L HN 0.586 nan 8.230 nan 0.000 0.433 11 Y N 2.994 123.330 120.300 0.060 0.000 2.296 11 Y HA 0.440 4.993 4.550 0.005 0.000 0.343 11 Y C 1.143 176.928 175.900 -0.191 0.000 1.292 11 Y CA 0.108 58.169 58.100 -0.065 0.000 1.490 11 Y CB 0.481 38.882 38.460 -0.098 0.000 1.359 11 Y HN 0.698 nan 8.280 nan 0.000 0.599 12 A N 0.970 123.784 122.820 -0.011 0.000 2.566 12 A HA 0.360 4.683 4.320 0.006 0.000 0.245 12 A C 1.383 178.850 177.584 -0.195 0.000 1.056 12 A CA 0.833 52.825 52.037 -0.075 0.000 0.757 12 A CB -1.299 17.685 19.000 -0.025 0.000 0.979 12 A HN 1.459 nan 8.150 nan 0.000 0.508 13 G N 1.784 110.527 108.800 -0.095 0.000 2.217 13 G HA2 -0.193 3.771 3.960 0.006 0.000 0.246 13 G HA3 -0.193 3.771 3.960 0.006 0.000 0.246 13 G C 0.251 175.240 174.900 0.149 0.000 0.990 13 G CA 0.508 45.593 45.100 -0.025 0.000 0.627 13 G HN 1.072 nan 8.290 nan 0.000 0.522 14 H N 0.688 119.797 119.070 0.065 0.000 2.488 14 H HA 0.818 5.378 4.556 0.007 0.000 0.347 14 H C 0.123 175.476 175.328 0.041 0.000 1.174 14 H CA -0.042 56.043 56.048 0.061 0.000 1.307 14 H CB 1.585 31.403 29.762 0.094 0.000 1.517 14 H HN 0.232 nan 8.280 nan 0.000 0.554 15 S N 0.836 116.636 115.700 0.167 0.000 2.549 15 S HA 0.440 4.914 4.470 0.006 0.000 0.280 15 S C -0.226 174.413 174.600 0.065 0.000 1.109 15 S CA -0.871 57.385 58.200 0.094 0.000 0.905 15 S CB 1.745 64.999 63.200 0.090 0.000 1.081 15 S HN 0.304 nan 8.310 nan 0.000 0.477 16 L N 1.593 122.841 121.223 0.041 0.000 2.395 16 L HA 0.615 4.959 4.340 0.006 0.000 0.269 16 L C 0.387 177.288 176.870 0.051 0.000 1.133 16 L CA -0.075 54.789 54.840 0.041 0.000 0.812 16 L CB 1.301 43.377 42.059 0.028 0.000 1.125 16 L HN 0.543 nan 8.230 nan 0.000 0.452 17 T N 0.777 115.367 114.554 0.059 0.000 2.909 17 T HA 0.532 4.886 4.350 0.006 0.000 0.299 17 T C -1.226 173.524 174.700 0.084 0.000 1.073 17 T CA -0.479 61.664 62.100 0.072 0.000 0.999 17 T CB 1.605 70.506 68.868 0.054 0.000 1.098 17 T HN 0.541 nan 8.240 nan 0.000 0.477 18 S N 2.005 117.773 115.700 0.114 0.000 2.550 18 S HA 0.544 5.017 4.470 0.006 0.000 0.274 18 S C 0.367 175.074 174.600 0.178 0.000 1.110 18 S CA 0.626 58.904 58.200 0.129 0.000 1.013 18 S CB -0.030 63.246 63.200 0.127 0.000 1.152 18 S HN 1.606 nan 8.310 nan 0.000 0.450 19 G N 4.239 113.106 108.800 0.111 0.000 2.583 19 G HA2 -0.328 3.635 3.960 0.006 0.000 0.292 19 G HA3 -0.328 3.635 3.960 0.006 0.000 0.292 19 G C 1.023 175.913 174.900 -0.018 0.000 1.203 19 G CA 1.015 46.162 45.100 0.078 0.000 0.987 19 G HN 2.054 nan 8.290 nan 0.000 0.554 20 S N -0.387 115.185 115.700 -0.213 0.000 2.593 20 S HA 0.401 4.874 4.470 0.006 0.000 0.217 20 S C 0.503 174.780 174.600 -0.539 0.000 0.966 20 S CA 0.663 58.569 58.200 -0.491 0.000 0.914 20 S CB 0.038 62.679 63.200 -0.932 0.000 0.776 20 S HN 0.616 nan 8.310 nan 0.000 0.523 21 Y N 1.639 121.893 120.300 -0.077 0.000 2.334 21 Y HA 0.623 5.176 4.550 0.005 0.000 0.328 21 Y C 0.625 176.537 175.900 0.020 0.000 1.130 21 Y CA -0.695 57.392 58.100 -0.020 0.000 1.163 21 Y CB 1.450 39.910 38.460 -0.001 0.000 1.207 21 Y HN -0.057 nan 8.280 nan 0.000 0.471 22 T N 4.138 118.825 114.554 0.223 0.000 2.893 22 T HA 0.485 4.838 4.350 0.006 0.000 0.293 22 T C -1.710 173.063 174.700 0.120 0.000 1.027 22 T CA -0.594 61.607 62.100 0.167 0.000 0.988 22 T CB 1.382 70.368 68.868 0.196 0.000 1.043 22 T HN 0.341 nan 8.240 nan 0.000 0.461 23 L N 3.319 124.557 121.223 0.025 0.000 2.343 23 L HA 0.687 5.031 4.340 0.006 0.000 0.278 23 L C -0.716 176.129 176.870 -0.042 0.000 0.996 23 L CA 0.068 54.843 54.840 -0.107 0.000 0.831 23 L CB 1.375 43.271 42.059 -0.272 0.000 1.232 23 L HN 0.684 nan 8.230 nan 0.000 0.413 24 T N 5.582 120.117 114.554 -0.033 0.000 2.848 24 T HA 0.460 4.814 4.350 0.006 0.000 0.285 24 T C -0.702 173.968 174.700 -0.050 0.000 0.995 24 T CA -0.281 61.828 62.100 0.016 0.000 0.970 24 T CB 1.562 70.509 68.868 0.132 0.000 0.976 24 T HN 0.440 nan 8.240 nan 0.000 0.441 25 I N 3.670 124.213 120.570 -0.045 0.000 2.301 25 I HA 0.294 4.468 4.170 0.006 0.000 0.292 25 I C 0.254 176.346 176.117 -0.041 0.000 1.046 25 I CA -0.318 60.935 61.300 -0.078 0.000 1.282 25 I CB 0.165 38.119 38.000 -0.077 0.000 1.409 25 I HN 0.591 nan 8.210 nan 0.000 0.484 26 Q N 5.103 124.877 119.800 -0.043 0.000 2.316 26 Q HA 0.259 4.602 4.340 0.006 0.000 0.215 26 Q C 1.003 176.991 176.000 -0.020 0.000 1.020 26 Q CA -0.502 55.293 55.803 -0.013 0.000 0.970 26 Q CB 0.540 29.280 28.738 0.003 0.000 1.187 26 Q HN 0.579 nan 8.270 nan 0.000 0.546 27 N N 1.112 119.806 118.700 -0.009 0.000 2.223 27 N HA -0.158 4.585 4.740 0.006 0.000 0.185 27 N C 1.147 176.651 175.510 -0.011 0.000 1.016 27 N CA 1.304 54.348 53.050 -0.010 0.000 0.863 27 N CB -0.215 38.269 38.487 -0.005 0.000 0.983 27 N HN 0.561 nan 8.380 nan 0.000 0.429 28 N N 0.416 119.107 118.700 -0.015 0.000 2.453 28 N HA -0.098 4.645 4.740 0.006 0.000 0.183 28 N C 0.985 176.477 175.510 -0.030 0.000 1.041 28 N CA 0.564 53.602 53.050 -0.020 0.000 0.900 28 N CB -0.431 38.042 38.487 -0.023 0.000 0.961 28 N HN 0.258 nan 8.380 nan 0.000 0.443 29 c N -2.203 116.373 118.600 -0.040 0.000 5.588 29 c HA -0.154 4.419 4.570 0.006 0.000 0.210 29 c C -0.251 173.782 174.090 -0.095 0.000 1.093 29 c CA 0.025 56.325 56.329 -0.048 0.000 1.213 29 c CB -2.885 39.611 42.510 -0.024 0.000 2.034 29 c HN 0.708 nan 8.230 nan 0.000 0.651 30 N N 1.167 119.794 118.700 -0.122 0.000 2.479 30 N HA 0.525 5.268 4.740 0.006 0.000 0.285 30 N C -0.616 174.741 175.510 -0.255 0.000 1.075 30 N CA -0.190 52.739 53.050 -0.201 0.000 0.967 30 N CB 0.842 39.222 38.487 -0.179 0.000 1.137 30 N HN 0.600 nan 8.380 nan 0.000 0.472 31 L N 4.593 125.574 121.223 -0.403 0.000 2.255 31 L HA 0.448 4.791 4.340 0.006 0.000 0.289 31 L C -1.127 175.470 176.870 -0.455 0.000 1.046 31 L CA -0.503 54.084 54.840 -0.421 0.000 0.816 31 L CB 0.472 42.178 42.059 -0.588 0.000 1.197 31 L HN 0.252 nan 8.230 nan 0.000 0.427 32 V N 4.722 124.426 119.914 -0.350 0.000 2.815 32 V HA 0.507 4.631 4.120 0.006 0.000 0.314 32 V C -0.290 175.556 176.094 -0.413 0.000 1.064 32 V CA -1.011 61.020 62.300 -0.448 0.000 0.952 32 V CB 2.282 33.755 31.823 -0.584 0.000 1.020 32 V HN 0.640 nan 8.190 nan 0.000 0.439 33 K N 1.891 122.059 120.400 -0.386 0.000 2.450 33 K HA 0.585 4.909 4.320 0.006 0.000 0.257 33 K C -1.987 174.463 176.600 -0.251 0.000 0.953 33 K CA -0.496 55.677 56.287 -0.191 0.000 0.844 33 K CB 1.253 33.798 32.500 0.074 0.000 1.103 33 K HN 0.645 nan 8.250 nan 0.000 0.429 34 Y N 1.134 121.483 120.300 0.082 0.000 2.528 34 Y HA 0.350 4.903 4.550 0.005 0.000 0.335 34 Y C -0.227 175.710 175.900 0.062 0.000 1.093 34 Y CA -0.669 57.471 58.100 0.066 0.000 1.134 34 Y CB 2.102 40.577 38.460 0.026 0.000 1.253 34 Y HN 0.461 nan 8.280 nan 0.000 0.478 35 Q N 1.771 121.688 119.800 0.195 0.000 2.295 35 Q HA 0.279 4.623 4.340 0.006 0.000 0.259 35 Q C -1.311 174.633 176.000 -0.093 0.000 0.966 35 Q CA -0.522 55.197 55.803 -0.140 0.000 0.763 35 Q CB 0.537 29.128 28.738 -0.245 0.000 1.283 35 Q HN 0.906 nan 8.270 nan 0.000 0.445 36 H N 2.253 121.284 119.070 -0.064 0.000 2.839 36 H HA -0.227 4.333 4.556 0.006 0.000 0.298 36 H C 0.858 176.161 175.328 -0.041 0.000 1.224 36 H CA 1.590 57.603 56.048 -0.058 0.000 1.144 36 H CB -1.517 28.210 29.762 -0.058 0.000 1.372 36 H HN 1.109 nan 8.280 nan 0.000 0.408 37 G N -0.242 108.571 108.800 0.021 0.000 2.267 37 G HA2 -0.381 3.582 3.960 0.006 0.000 0.257 37 G HA3 -0.381 3.582 3.960 0.006 0.000 0.257 37 G C 0.520 175.416 174.900 -0.006 0.000 0.998 37 G CA 0.692 45.727 45.100 -0.107 0.000 0.620 37 G HN 0.814 nan 8.290 nan 0.000 0.529 38 R N 0.522 121.121 120.500 0.164 0.000 2.540 38 R HA 0.648 4.991 4.340 0.006 0.000 0.287 38 R C 0.219 176.757 176.300 0.398 0.000 0.980 38 R CA -0.583 55.656 56.100 0.232 0.000 0.966 38 R CB 0.964 31.350 30.300 0.145 0.000 1.106 38 R HN 0.395 nan 8.270 nan 0.000 0.480 39 Q N 2.770 122.783 119.800 0.356 0.000 2.297 39 Q HA 0.053 4.396 4.340 0.006 0.000 0.267 39 Q C -0.156 175.881 176.000 0.061 0.000 1.006 39 Q CA -0.233 55.620 55.803 0.083 0.000 0.896 39 Q CB 0.795 29.512 28.738 -0.036 0.000 1.186 39 Q HN 0.747 nan 8.270 nan 0.000 0.392 40 I N 3.288 123.887 120.570 0.048 0.000 3.445 40 I HA 0.240 4.413 4.170 0.006 0.000 0.288 40 I C -0.006 176.235 176.117 0.206 0.000 1.198 40 I CA 0.541 61.923 61.300 0.136 0.000 1.417 40 I CB -0.308 37.807 38.000 0.191 0.000 1.205 40 I HN 0.766 nan 8.210 nan 0.000 0.448 41 W N 0.565 121.813 121.300 -0.087 0.000 3.137 41 W HA 0.633 5.297 4.660 0.006 0.000 0.324 41 W C -1.706 174.722 176.519 -0.151 0.000 1.253 41 W CA -0.701 56.603 57.345 -0.068 0.000 1.183 41 W CB 1.327 30.795 29.460 0.014 0.000 1.424 41 W HN -0.059 nan 8.180 nan 0.000 0.566 42 A N 1.522 123.599 122.820 -1.238 0.000 2.604 42 A HA 0.476 4.799 4.320 0.006 0.000 0.295 42 A C 0.239 176.952 177.584 -1.452 0.000 1.067 42 A CA 0.014 51.342 52.037 -1.182 0.000 0.683 42 A CB 1.020 19.654 19.000 -0.609 0.000 1.281 42 A HN 1.142 nan 8.150 nan 0.000 0.407 43 S N 0.246 115.242 115.700 -1.173 0.000 2.481 43 S HA 0.025 4.498 4.470 0.006 0.000 0.231 43 S C 0.183 174.515 174.600 -0.446 0.000 0.996 43 S CA 1.178 58.836 58.200 -0.903 0.000 0.942 43 S CB -0.343 62.139 63.200 -1.197 0.000 0.768 43 S HN 0.819 nan 8.310 nan 0.000 0.520 44 D N 0.625 120.776 120.400 -0.415 0.000 2.708 44 D HA -0.104 4.539 4.640 0.006 0.000 0.236 44 D C -0.259 175.953 176.300 -0.147 0.000 1.146 44 D CA 1.386 55.247 54.000 -0.231 0.000 0.662 44 D CB -1.906 38.791 40.800 -0.170 0.000 1.059 44 D HN 0.510 nan 8.370 nan 0.000 0.428 45 T N -0.101 114.343 114.554 -0.183 0.000 3.215 45 T HA 0.044 4.397 4.350 0.006 0.000 0.271 45 T C 0.240 174.887 174.700 -0.089 0.000 1.012 45 T CA -0.526 61.512 62.100 -0.103 0.000 0.899 45 T CB 0.394 69.194 68.868 -0.114 0.000 1.089 45 T HN 0.248 nan 8.240 nan 0.000 0.552 46 D N 0.736 121.079 120.400 -0.095 0.000 2.399 46 D HA 0.275 4.919 4.640 0.006 0.000 0.241 46 D C 1.410 177.687 176.300 -0.038 0.000 1.133 46 D CA 0.425 54.385 54.000 -0.068 0.000 0.890 46 D CB 0.749 41.509 40.800 -0.067 0.000 1.201 46 D HN 0.238 nan 8.370 nan 0.000 0.432 47 G N 1.896 110.680 108.800 -0.027 0.000 2.257 47 G HA2 -0.426 3.538 3.960 0.006 0.000 0.267 47 G HA3 -0.426 3.538 3.960 0.006 0.000 0.267 47 G C 0.940 175.837 174.900 -0.006 0.000 0.984 47 G CA 0.732 45.823 45.100 -0.014 0.000 0.626 47 G HN 0.556 nan 8.290 nan 0.000 0.540 48 Q N 0.340 120.136 119.800 -0.006 0.000 2.515 48 Q HA 0.442 4.785 4.340 0.006 0.000 0.212 48 Q C 1.174 177.184 176.000 0.017 0.000 0.970 48 Q CA 1.077 56.885 55.803 0.008 0.000 0.941 48 Q CB 0.081 28.828 28.738 0.016 0.000 0.998 48 Q HN 1.202 nan 8.270 nan 0.000 0.518 49 G N -1.202 107.605 108.800 0.013 0.000 2.377 49 G HA2 0.336 4.299 3.960 0.006 0.000 0.297 49 G HA3 0.336 4.299 3.960 0.006 0.000 0.297 49 G C -1.346 173.563 174.900 0.016 0.000 1.547 49 G CA -0.368 44.745 45.100 0.022 0.000 0.833 49 G HN 0.052 nan 8.290 nan 0.000 0.583 50 S N 0.150 115.861 115.700 0.018 0.000 2.681 50 S HA 0.635 5.109 4.470 0.006 0.000 0.299 50 S C 0.238 174.851 174.600 0.021 0.000 1.113 50 S CA -0.076 58.132 58.200 0.014 0.000 1.013 50 S CB 1.931 65.137 63.200 0.010 0.000 1.076 50 S HN 1.200 nan 8.310 nan 0.000 0.534 51 Q N -0.765 119.045 119.800 0.017 0.000 2.487 51 Q HA -0.151 4.193 4.340 0.006 0.000 0.279 51 Q C -0.256 175.771 176.000 0.045 0.000 1.228 51 Q CA 0.565 56.384 55.803 0.028 0.000 0.873 51 Q CB -2.872 25.886 28.738 0.032 0.000 1.260 51 Q HN 0.796 nan 8.270 nan 0.000 0.471 52 c N 0.684 119.303 118.600 0.033 0.000 2.563 52 c HA 0.639 5.212 4.570 0.006 0.000 0.358 52 c C 1.277 175.386 174.090 0.031 0.000 1.336 52 c CA -0.343 56.012 56.329 0.045 0.000 2.454 52 c CB 0.583 43.108 42.510 0.026 0.000 2.448 52 c HN 0.534 nan 8.230 nan 0.000 0.670 53 R N 0.495 121.017 120.500 0.037 0.000 2.808 53 R HA 0.866 5.209 4.340 0.006 0.000 0.272 53 R C -1.759 174.527 176.300 -0.024 0.000 0.995 53 R CA -0.796 55.275 56.100 -0.049 0.000 0.917 53 R CB 1.160 31.379 30.300 -0.135 0.000 1.217 53 R HN 0.548 nan 8.270 nan 0.000 0.471 54 L N 0.540 121.716 121.223 -0.077 0.000 2.356 54 L HA 0.602 4.945 4.340 0.006 0.000 0.277 54 L C -1.180 175.679 176.870 -0.018 0.000 0.996 54 L CA 0.067 54.894 54.840 -0.022 0.000 0.822 54 L CB 2.484 44.526 42.059 -0.029 0.000 1.256 54 L HN 0.870 nan 8.230 nan 0.000 0.413 55 T N 4.638 119.220 114.554 0.047 0.000 2.893 55 T HA 0.524 4.877 4.350 0.006 0.000 0.293 55 T C -1.526 173.233 174.700 0.097 0.000 1.027 55 T CA -0.526 61.617 62.100 0.071 0.000 0.988 55 T CB 1.128 70.076 68.868 0.134 0.000 1.043 55 T HN 0.600 nan 8.240 nan 0.000 0.461 56 L N 5.233 126.517 121.223 0.101 0.000 2.260 56 L HA 0.583 4.927 4.340 0.006 0.000 0.289 56 L C 0.510 177.447 176.870 0.111 0.000 1.057 56 L CA -0.071 54.836 54.840 0.112 0.000 0.811 56 L CB 0.331 42.467 42.059 0.129 0.000 1.184 56 L HN 0.669 nan 8.230 nan 0.000 0.429 57 R N 1.805 122.359 120.500 0.091 0.000 2.726 57 R HA 0.217 4.560 4.340 0.006 0.000 0.272 57 R C 1.140 177.501 176.300 0.102 0.000 1.097 57 R CA 0.456 56.611 56.100 0.091 0.000 1.198 57 R CB 0.633 30.972 30.300 0.065 0.000 1.114 57 R HN 0.823 nan 8.270 nan 0.000 0.550 58 S N 0.030 115.796 115.700 0.109 0.000 2.720 58 S HA -0.049 4.425 4.470 0.006 0.000 0.222 58 S C 0.168 174.889 174.600 0.200 0.000 0.958 58 S CA 0.308 58.607 58.200 0.166 0.000 0.943 58 S CB -0.229 63.052 63.200 0.134 0.000 0.779 58 S HN 0.683 nan 8.310 nan 0.000 0.526 59 D N -0.480 119.954 120.400 0.056 0.000 2.501 59 D HA 0.304 4.948 4.640 0.006 0.000 0.224 59 D C 1.167 177.135 176.300 -0.553 0.000 1.202 59 D CA 0.077 54.046 54.000 -0.052 0.000 0.829 59 D CB -0.421 40.401 40.800 0.037 0.000 1.023 59 D HN 0.323 nan 8.370 nan 0.000 0.499 60 G N 0.688 109.141 108.800 -0.580 0.000 2.184 60 G HA2 -0.334 3.629 3.960 0.006 0.000 0.264 60 G HA3 -0.334 3.629 3.960 0.006 0.000 0.264 60 G C 0.083 174.834 174.900 -0.249 0.000 0.975 60 G CA 0.038 44.724 45.100 -0.691 0.000 0.642 60 G HN 0.570 nan 8.290 nan 0.000 0.536 61 N N 0.107 118.738 118.700 -0.113 0.000 2.430 61 N HA 0.504 5.248 4.740 0.006 0.000 0.265 61 N C -0.142 175.374 175.510 0.010 0.000 1.100 61 N CA -0.500 52.537 53.050 -0.021 0.000 0.961 61 N CB 0.838 39.350 38.487 0.042 0.000 1.075 61 N HN 0.280 nan 8.380 nan 0.000 0.478 62 L N 5.538 126.788 121.223 0.045 0.000 2.265 62 L HA 0.511 4.855 4.340 0.006 0.000 0.288 62 L C -0.942 176.014 176.870 0.143 0.000 1.058 62 L CA -0.240 54.682 54.840 0.138 0.000 0.809 62 L CB 0.347 42.568 42.059 0.269 0.000 1.179 62 L HN 0.451 nan 8.230 nan 0.000 0.429 63 I N 5.992 126.600 120.570 0.063 0.000 2.603 63 I HA 0.387 4.561 4.170 0.006 0.000 0.300 63 I C -0.154 175.927 176.117 -0.061 0.000 1.017 63 I CA -0.562 60.696 61.300 -0.070 0.000 1.098 63 I CB 1.953 39.686 38.000 -0.445 0.000 1.279 63 I HN 0.509 nan 8.210 nan 0.000 0.437 64 I N 5.077 125.647 120.570 0.001 0.000 2.354 64 I HA 0.287 4.461 4.170 0.006 0.000 0.292 64 I C -0.971 175.058 176.117 -0.146 0.000 0.989 64 I CA -0.494 60.800 61.300 -0.010 0.000 1.188 64 I CB 1.189 39.233 38.000 0.074 0.000 1.342 64 I HN 0.340 nan 8.210 nan 0.000 0.457 65 Y N 4.189 124.521 120.300 0.054 0.000 2.487 65 Y HA 0.307 4.860 4.550 0.005 0.000 0.337 65 Y C 0.297 176.214 175.900 0.028 0.000 1.076 65 Y CA -0.919 57.205 58.100 0.040 0.000 1.115 65 Y CB 1.063 39.538 38.460 0.025 0.000 1.235 65 Y HN 0.544 nan 8.280 nan 0.000 0.468 66 D N -0.451 120.084 120.400 0.224 0.000 2.466 66 D HA 0.020 4.663 4.640 0.006 0.000 0.262 66 D C 0.460 176.831 176.300 0.119 0.000 1.177 66 D CA -0.423 53.654 54.000 0.128 0.000 1.035 66 D CB 0.514 41.368 40.800 0.090 0.000 1.105 66 D HN 0.649 nan 8.370 nan 0.000 0.551 67 D N -1.210 119.236 120.400 0.076 0.000 2.348 67 D HA -0.154 4.490 4.640 0.006 0.000 0.216 67 D C 0.272 176.595 176.300 0.038 0.000 0.970 67 D CA 0.369 54.404 54.000 0.058 0.000 0.889 67 D CB -0.459 40.369 40.800 0.046 0.000 0.912 67 D HN 0.273 nan 8.370 nan 0.000 0.524 68 N N 0.463 119.188 118.700 0.042 0.000 2.238 68 N HA 0.027 4.771 4.740 0.006 0.000 0.222 68 N C -0.243 175.280 175.510 0.022 0.000 1.133 68 N CA -0.131 52.934 53.050 0.025 0.000 0.854 68 N CB 0.216 38.718 38.487 0.026 0.000 1.041 68 N HN 0.115 nan 8.380 nan 0.000 0.510 69 N N -0.018 118.698 118.700 0.026 0.000 2.878 69 N HA -0.160 4.584 4.740 0.006 0.000 0.247 69 N C -0.489 175.109 175.510 0.148 0.000 1.021 69 N CA 0.714 53.758 53.050 -0.010 0.000 0.873 69 N CB -0.835 37.580 38.487 -0.121 0.000 1.128 69 N HN 0.287 nan 8.380 nan 0.000 0.571 70 M N 1.101 120.801 119.600 0.167 0.000 2.211 70 M HA 0.231 4.715 4.480 0.006 0.000 0.356 70 M C 0.818 177.262 176.300 0.240 0.000 1.216 70 M CA -0.334 55.068 55.300 0.171 0.000 1.134 70 M CB 1.034 33.690 32.600 0.094 0.000 1.564 70 M HN -0.197 nan 8.290 nan 0.000 0.463 71 V N 4.460 124.481 119.914 0.179 0.000 2.740 71 V HA 0.045 4.168 4.120 0.006 0.000 0.303 71 V C 0.997 177.108 176.094 0.029 0.000 1.054 71 V CA 0.101 62.410 62.300 0.015 0.000 1.106 71 V CB 1.128 32.920 31.823 -0.052 0.000 0.957 71 V HN 0.804 nan 8.190 nan 0.000 0.486 72 V N 2.971 122.900 119.914 0.024 0.000 3.539 72 V HA 0.318 4.442 4.120 0.006 0.000 0.262 72 V C -0.174 176.029 176.094 0.183 0.000 1.381 72 V CA 0.028 62.380 62.300 0.086 0.000 1.060 72 V CB 0.666 32.541 31.823 0.087 0.000 0.842 72 V HN 0.902 nan 8.190 nan 0.000 0.445 73 W N -1.216 120.030 121.300 -0.089 0.000 3.499 73 W HA 0.580 5.243 4.660 0.005 0.000 0.288 73 W C -0.861 175.618 176.519 -0.068 0.000 1.258 73 W CA 0.010 57.321 57.345 -0.058 0.000 1.203 73 W CB 0.974 30.405 29.460 -0.047 0.000 1.325 73 W HN 0.073 nan 8.180 nan 0.000 0.564 74 G N 1.378 109.567 108.800 -1.019 0.000 2.742 74 G HA2 0.395 4.358 3.960 0.006 0.000 0.296 74 G HA3 0.395 4.358 3.960 0.006 0.000 0.296 74 G C 0.229 174.370 174.900 -1.264 0.000 1.436 74 G CA -0.170 44.419 45.100 -0.850 0.000 0.928 74 G HN 0.873 nan 8.290 nan 0.000 0.520 75 S N 0.699 115.923 115.700 -0.793 0.000 2.419 75 S HA -0.097 4.377 4.470 0.006 0.000 0.235 75 S C 1.060 175.474 174.600 -0.308 0.000 1.019 75 S CA 1.226 59.164 58.200 -0.437 0.000 0.982 75 S CB -0.190 62.946 63.200 -0.106 0.000 0.789 75 S HN 1.188 nan 8.310 nan 0.000 0.490 76 D N 0.226 120.492 120.400 -0.224 0.000 2.737 76 D HA -0.190 4.454 4.640 0.006 0.000 0.238 76 D C -0.728 175.567 176.300 -0.010 0.000 1.157 76 D CA 0.805 54.785 54.000 -0.034 0.000 0.694 76 D CB -1.679 39.064 40.800 -0.095 0.000 1.021 76 D HN 0.588 nan 8.370 nan 0.000 0.420 77 C N 2.226 121.529 119.300 0.005 0.000 2.931 77 C HA 0.807 5.271 4.460 0.006 0.000 0.370 77 C C -1.328 173.598 174.990 -0.108 0.000 1.071 77 C CA -0.208 58.655 59.018 -0.258 0.000 1.266 77 C CB 0.141 27.728 27.740 -0.255 0.000 1.691 77 C HN 0.499 nan 8.230 nan 0.000 0.511 78 W N 4.676 125.878 121.300 -0.164 0.000 3.003 78 W HA 0.919 5.582 4.660 0.005 0.000 0.362 78 W C -0.095 176.317 176.519 -0.178 0.000 1.213 78 W CA -0.159 57.059 57.345 -0.212 0.000 1.157 78 W CB 0.357 29.722 29.460 -0.158 0.000 1.493 78 W HN 1.050 nan 8.180 nan 0.000 0.589 79 G N 0.010 108.866 108.800 0.095 0.000 3.100 79 G HA2 0.350 4.314 3.960 0.006 0.000 0.174 79 G HA3 0.350 4.314 3.960 0.006 0.000 0.174 79 G C -1.373 173.683 174.900 0.260 0.000 1.136 79 G CA -0.987 44.202 45.100 0.148 0.000 0.881 79 G HN 0.498 nan 8.290 nan 0.000 0.616 80 N N 1.221 120.101 118.700 0.301 0.000 2.473 80 N HA 0.252 4.995 4.740 0.006 0.000 0.291 80 N C -0.257 175.417 175.510 0.272 0.000 1.083 80 N CA -0.541 52.650 53.050 0.236 0.000 0.951 80 N CB 1.448 40.038 38.487 0.171 0.000 1.164 80 N HN 0.508 nan 8.380 nan 0.000 0.480 81 N N -0.048 118.760 118.700 0.179 0.000 2.167 81 N HA 0.134 4.878 4.740 0.006 0.000 0.258 81 N C 0.470 176.088 175.510 0.180 0.000 1.241 81 N CA 1.576 54.725 53.050 0.165 0.000 0.829 81 N CB 0.263 38.808 38.487 0.096 0.000 1.072 81 N HN 0.752 nan 8.380 nan 0.000 0.466 82 G N 0.230 109.141 108.800 0.185 0.000 2.404 82 G HA2 0.204 4.167 3.960 0.006 0.000 0.253 82 G HA3 0.204 4.167 3.960 0.006 0.000 0.253 82 G C -1.626 173.325 174.900 0.085 0.000 1.253 82 G CA -0.470 44.681 45.100 0.084 0.000 0.917 82 G HN 0.560 nan 8.290 nan 0.000 0.480 83 T N 1.029 115.552 114.554 -0.052 0.000 2.847 83 T HA 0.640 4.994 4.350 0.006 0.000 0.291 83 T C -1.359 173.258 174.700 -0.139 0.000 0.998 83 T CA -0.067 62.035 62.100 0.003 0.000 0.967 83 T CB 0.942 69.811 68.868 0.001 0.000 0.954 83 T HN 0.388 nan 8.240 nan 0.000 0.441 84 Y N 1.283 121.629 120.300 0.076 0.000 2.453 84 Y HA 0.695 5.249 4.550 0.007 0.000 0.326 84 Y C 0.384 176.344 175.900 0.101 0.000 1.186 84 Y CA -1.092 57.063 58.100 0.092 0.000 1.200 84 Y CB 1.389 39.898 38.460 0.082 0.000 1.247 84 Y HN 0.728 nan 8.280 nan 0.000 0.482 85 A N 2.420 125.395 122.820 0.259 0.000 2.359 85 A HA 0.596 4.919 4.320 0.006 0.000 0.303 85 A C -1.895 175.832 177.584 0.239 0.000 1.066 85 A CA -0.653 51.512 52.037 0.212 0.000 0.730 85 A CB 0.824 19.923 19.000 0.165 0.000 1.211 85 A HN 0.658 nan 8.150 nan 0.000 0.439 86 L N 4.140 125.480 121.223 0.194 0.000 2.260 86 L HA 0.680 5.023 4.340 0.006 0.000 0.289 86 L C -0.309 176.675 176.870 0.190 0.000 1.057 86 L CA -0.156 54.796 54.840 0.186 0.000 0.811 86 L CB 1.241 43.406 42.059 0.176 0.000 1.184 86 L HN 0.800 nan 8.230 nan 0.000 0.429 87 V N 6.588 126.634 119.914 0.220 0.000 2.680 87 V HA 0.574 4.697 4.120 0.006 0.000 0.309 87 V C -1.185 175.024 176.094 0.190 0.000 1.052 87 V CA -0.887 61.532 62.300 0.199 0.000 0.908 87 V CB 1.967 33.918 31.823 0.214 0.000 1.001 87 V HN 0.817 nan 8.190 nan 0.000 0.431 88 L N 6.346 127.659 121.223 0.150 0.000 2.287 88 L HA 0.543 4.887 4.340 0.006 0.000 0.280 88 L C 0.433 177.356 176.870 0.089 0.000 1.055 88 L CA 0.383 55.306 54.840 0.137 0.000 0.863 88 L CB 0.797 42.912 42.059 0.093 0.000 1.245 88 L HN 0.891 nan 8.230 nan 0.000 0.432 89 Q N 2.184 122.025 119.800 0.069 0.000 2.841 89 Q HA 0.053 4.397 4.340 0.006 0.000 0.198 89 Q C 0.370 176.380 176.000 0.017 0.000 1.135 89 Q CA 0.255 56.084 55.803 0.044 0.000 1.167 89 Q CB 0.320 29.080 28.738 0.037 0.000 1.288 89 Q HN 0.650 nan 8.270 nan 0.000 0.670 90 Q N 0.133 119.956 119.800 0.037 0.000 2.424 90 Q HA -0.090 4.253 4.340 0.006 0.000 0.204 90 Q C 0.460 176.501 176.000 0.069 0.000 0.933 90 Q CA 0.671 56.525 55.803 0.085 0.000 0.929 90 Q CB 0.365 29.153 28.738 0.085 0.000 1.037 90 Q HN 0.582 nan 8.270 nan 0.000 0.511 91 D N -1.397 118.983 120.400 -0.034 0.000 2.328 91 D HA 0.053 4.696 4.640 0.006 0.000 0.226 91 D C 1.174 177.261 176.300 -0.355 0.000 1.066 91 D CA 0.750 54.711 54.000 -0.066 0.000 0.861 91 D CB 0.132 40.904 40.800 -0.047 0.000 0.912 91 D HN 0.222 nan 8.370 nan 0.000 0.521 92 G N 0.178 108.597 108.800 -0.636 0.000 2.234 92 G HA2 -0.293 3.671 3.960 0.006 0.000 0.260 92 G HA3 -0.293 3.671 3.960 0.006 0.000 0.260 92 G C 0.247 174.842 174.900 -0.507 0.000 0.987 92 G CA 0.373 44.681 45.100 -1.321 0.000 0.625 92 G HN 0.415 nan 8.290 nan 0.000 0.532 93 L N 0.442 121.502 121.223 -0.272 0.000 2.472 93 L HA 0.607 4.950 4.340 0.006 0.000 0.260 93 L C 0.802 177.669 176.870 -0.005 0.000 1.209 93 L CA -0.588 54.154 54.840 -0.163 0.000 0.817 93 L CB 0.301 42.244 42.059 -0.194 0.000 1.106 93 L HN 0.287 nan 8.230 nan 0.000 0.479 94 F N -0.072 119.763 119.950 -0.193 0.000 2.507 94 F HA 0.795 5.325 4.527 0.005 0.000 0.325 94 F C -0.784 174.929 175.800 -0.145 0.000 1.116 94 F CA -1.218 56.707 58.000 -0.125 0.000 0.930 94 F CB 0.902 39.848 39.000 -0.089 0.000 1.146 94 F HN -0.037 nan 8.300 nan 0.000 0.447 95 V N 4.295 124.141 119.914 -0.113 0.000 2.841 95 V HA 0.455 4.578 4.120 0.006 0.000 0.310 95 V C -0.176 175.739 176.094 -0.298 0.000 1.090 95 V CA -0.907 61.196 62.300 -0.329 0.000 0.930 95 V CB 2.264 33.834 31.823 -0.421 0.000 1.014 95 V HN 0.764 nan 8.190 nan 0.000 0.425 96 I N 3.276 123.640 120.570 -0.343 0.000 2.353 96 I HA 0.407 4.581 4.170 0.006 0.000 0.293 96 I C -1.217 174.739 176.117 -0.267 0.000 0.992 96 I CA -0.411 60.798 61.300 -0.150 0.000 1.268 96 I CB 1.126 39.095 38.000 -0.051 0.000 1.387 96 I HN 0.563 nan 8.210 nan 0.000 0.478 97 Y N 3.333 123.721 120.300 0.147 0.000 2.345 97 Y HA 0.428 4.983 4.550 0.008 0.000 0.331 97 Y C 1.142 177.117 175.900 0.126 0.000 0.959 97 Y CA -0.451 57.718 58.100 0.115 0.000 1.204 97 Y CB 1.555 40.046 38.460 0.052 0.000 1.135 97 Y HN 0.797 nan 8.280 nan 0.000 0.477 98 G N 4.846 113.822 108.800 0.293 0.000 3.568 98 G HA2 -0.168 3.796 3.960 0.006 0.000 0.233 98 G HA3 -0.168 3.796 3.960 0.006 0.000 0.233 98 G C -2.629 171.904 174.900 -0.612 0.000 1.064 98 G CA -1.073 44.078 45.100 0.084 0.000 0.931 98 G HN 0.409 nan 8.290 nan 0.000 0.493 99 P HA 0.180 nan 4.420 nan 0.000 0.265 99 P C 0.539 177.641 177.300 -0.329 0.000 1.193 99 P CA -0.375 62.214 63.100 -0.852 0.000 0.765 99 P CB 0.465 31.900 31.700 -0.442 0.000 0.823 100 V N 3.493 123.269 119.914 -0.231 0.000 3.035 100 V HA -0.221 3.902 4.120 0.006 0.000 0.279 100 V C 1.784 177.852 176.094 -0.043 0.000 1.460 100 V CA 0.811 63.051 62.300 -0.100 0.000 1.463 100 V CB -0.826 30.948 31.823 -0.082 0.000 0.834 100 V HN 0.596 nan 8.190 nan 0.000 0.478 101 L N 5.854 127.089 121.223 0.019 0.000 2.200 101 L HA 0.362 4.706 4.340 0.006 0.000 0.200 101 L C 0.660 177.638 176.870 0.180 0.000 1.072 101 L CA 1.001 55.886 54.840 0.075 0.000 0.787 101 L CB 0.023 42.128 42.059 0.076 0.000 0.957 101 L HN 0.702 nan 8.230 nan 0.000 0.459 102 W N 0.487 121.764 121.300 -0.038 0.000 2.901 102 W HA 0.534 5.195 4.660 0.001 0.000 0.436 102 W C -1.795 174.709 176.519 -0.026 0.000 1.613 102 W CA -1.436 55.891 57.345 -0.030 0.000 1.538 102 W CB -0.017 29.426 29.460 -0.028 0.000 1.983 102 W HN -0.074 nan 8.180 nan 0.000 0.692 103 P HA -0.293 nan 4.420 nan 0.000 0.298 103 P C -1.108 175.982 177.300 -0.351 0.000 1.896 103 P CA 1.842 64.517 63.100 -0.708 0.000 1.707 103 P CB -0.810 30.580 31.700 -0.517 0.000 0.365 104 L N -2.152 118.937 121.223 -0.223 0.000 2.586 104 L HA -0.109 4.234 4.340 0.006 0.000 0.690 104 L C 1.280 178.066 176.870 -0.140 0.000 1.053 104 L CA 0.811 55.571 54.840 -0.133 0.000 1.383 104 L CB -1.857 40.147 42.059 -0.092 0.000 2.057 104 L HN 1.118 nan 8.230 nan 0.000 0.951 105 G N 1.888 110.618 108.800 -0.116 0.000 2.601 105 G HA2 -0.297 3.667 3.960 0.006 0.000 0.306 105 G HA3 -0.297 3.667 3.960 0.006 0.000 0.306 105 G C -0.599 174.209 174.900 -0.153 0.000 1.172 105 G CA 0.561 45.600 45.100 -0.102 0.000 0.966 105 G HN 1.014 nan 8.290 nan 0.000 0.542 106 L N -0.002 121.130 121.223 -0.150 0.000 2.434 106 L HA 0.698 5.041 4.340 0.006 0.000 0.260 106 L C 0.757 177.533 176.870 -0.156 0.000 0.983 106 L CA 0.821 55.550 54.840 -0.184 0.000 0.820 106 L CB 1.825 43.820 42.059 -0.107 0.000 1.361 106 L HN 1.200 nan 8.230 nan 0.000 0.410 107 N N 1.568 120.159 118.700 -0.182 0.000 2.799 107 N HA -0.201 4.543 4.740 0.006 0.000 0.237 107 N C 0.507 176.054 175.510 0.061 0.000 0.995 107 N CA 1.702 54.778 53.050 0.044 0.000 1.015 107 N CB -0.874 37.675 38.487 0.103 0.000 1.110 107 N HN 1.079 nan 8.380 nan 0.000 0.608 108 G N 0.057 108.819 108.800 -0.064 0.000 2.353 108 G HA2 0.277 4.240 3.960 0.006 0.000 0.239 108 G HA3 0.277 4.240 3.960 0.006 0.000 0.239 108 G C 0.152 175.103 174.900 0.085 0.000 1.295 108 G CA 0.562 45.661 45.100 -0.002 0.000 0.884 108 G HN 0.593 nan 8.290 nan 0.000 0.537 109 C N 4.369 123.749 119.300 0.132 0.000 2.455 109 C HA 0.702 5.166 4.460 0.006 0.000 0.320 109 C C 0.622 175.671 174.990 0.097 0.000 1.226 109 C CA -1.210 57.919 59.018 0.186 0.000 1.569 109 C CB 1.075 28.923 27.740 0.180 0.000 2.200 109 C HN 0.904 nan 8.230 nan 0.000 0.491 110 R N 3.278 123.831 120.500 0.088 0.000 2.543 110 R HA 0.257 4.601 4.340 0.006 0.000 0.277 110 R C 0.829 177.154 176.300 0.042 0.000 1.074 110 R CA 0.798 56.928 56.100 0.050 0.000 1.076 110 R CB 0.958 31.281 30.300 0.038 0.000 0.993 110 R HN 0.980 nan 8.270 nan 0.000 0.459 111 S N 3.601 119.321 115.700 0.032 0.000 2.520 111 S HA 0.160 4.633 4.470 0.006 0.000 0.219 111 S C 1.122 175.737 174.600 0.024 0.000 1.028 111 S CA -0.526 57.690 58.200 0.027 0.000 0.921 111 S CB 0.266 63.480 63.200 0.024 0.000 0.844 111 S HN 0.416 nan 8.310 nan 0.000 0.495 112 L N 1.034 122.273 121.223 0.026 0.000 2.770 112 L HA 0.566 4.909 4.340 0.006 0.000 0.229 112 L C 0.224 177.112 176.870 0.030 0.000 1.173 112 L CA -0.861 53.996 54.840 0.029 0.000 0.871 112 L CB 0.319 42.398 42.059 0.033 0.000 1.682 112 L HN 0.196 nan 8.230 nan 0.000 0.523 113 N N 0.000 118.723 118.700 0.038 0.000 1.763 113 N HA 0.000 4.743 4.740 0.006 0.000 0.220 113 N CA 0.000 53.076 53.050 0.043 0.000 0.885 113 N CB 0.000 38.509 38.487 0.037 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667