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 1e34_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.116 176.094 0.037 0.000 1.182 16 V CA 0.000 62.320 62.300 0.033 0.000 1.235 16 V CB 0.000 31.835 31.823 0.019 0.000 1.184 17 V N 5.744 125.683 119.914 0.042 0.000 2.509 17 V HA 0.769 4.888 4.120 -0.001 0.000 0.284 17 V C 1.611 177.730 176.094 0.043 0.000 1.047 17 V CA 0.927 63.251 62.300 0.041 0.000 0.952 17 V CB 0.961 32.807 31.823 0.039 0.000 0.988 17 V HN 2.358 nan 8.190 nan 0.000 0.469 18 G N 3.369 112.195 108.800 0.043 0.000 2.160 18 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.251 18 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.251 18 G C 0.473 175.411 174.900 0.063 0.000 1.008 18 G CA 0.132 45.262 45.100 0.050 0.000 0.724 18 G HN 1.320 nan 8.290 nan 0.000 0.514 19 G N -1.104 107.731 108.800 0.058 0.000 2.537 19 G HA2 0.858 4.817 3.960 -0.001 0.000 0.297 19 G HA3 0.858 4.817 3.960 -0.001 0.000 0.297 19 G C 0.192 175.135 174.900 0.071 0.000 1.310 19 G CA 0.541 45.684 45.100 0.072 0.000 1.027 19 G HN 1.326 nan 8.290 nan 0.000 0.505 20 T N -2.535 112.069 114.554 0.083 0.000 2.907 20 T HA 0.533 4.883 4.350 -0.001 0.000 0.292 20 T C -0.397 174.342 174.700 0.064 0.000 1.043 20 T CA -0.734 61.411 62.100 0.076 0.000 1.003 20 T CB 2.259 71.183 68.868 0.093 0.000 1.084 20 T HN 0.580 nan 8.240 nan 0.000 0.483 21 E N 0.943 121.180 120.200 0.062 0.000 2.366 21 E HA 0.422 4.771 4.350 -0.001 0.000 0.266 21 E C 0.258 176.922 176.600 0.106 0.000 1.015 21 E CA -0.643 55.801 56.400 0.074 0.000 0.906 21 E CB 0.424 30.183 29.700 0.097 0.000 0.979 21 E HN 0.855 nan 8.360 nan 0.000 0.443 22 A N 4.808 127.710 122.820 0.138 0.000 2.386 22 A HA 0.052 4.372 4.320 -0.001 0.000 0.248 22 A C 0.222 177.896 177.584 0.151 0.000 1.082 22 A CA -0.355 51.787 52.037 0.175 0.000 0.789 22 A CB 0.735 19.908 19.000 0.288 0.000 1.025 22 A HN 0.766 nan 8.150 nan 0.000 0.490 23 Q N 0.377 120.174 119.800 -0.004 0.000 2.364 23 Q HA 0.030 4.370 4.340 -0.001 0.000 0.267 23 Q C 1.256 177.185 176.000 -0.119 0.000 0.999 23 Q CA -0.015 55.733 55.803 -0.090 0.000 0.886 23 Q CB 0.582 29.226 28.738 -0.158 0.000 1.243 23 Q HN 0.854 nan 8.270 nan 0.000 0.415 24 R N 2.489 122.840 120.500 -0.248 0.000 2.153 24 R HA -0.240 4.099 4.340 -0.001 0.000 0.252 24 R C 0.801 177.116 176.300 0.025 0.000 1.158 24 R CA 2.416 58.373 56.100 -0.238 0.000 0.975 24 R CB 0.080 30.266 30.300 -0.190 0.000 0.871 24 R HN 0.630 nan 8.270 nan 0.000 0.450 25 N N -1.257 117.404 118.700 -0.064 0.000 2.275 25 N HA 0.067 4.806 4.740 -0.001 0.000 0.236 25 N C 0.298 175.642 175.510 -0.276 0.000 1.154 25 N CA -0.088 52.883 53.050 -0.132 0.000 0.866 25 N CB 0.816 39.158 38.487 -0.241 0.000 1.093 25 N HN -0.061 nan 8.380 nan 0.000 0.515 26 S N -0.445 115.012 115.700 -0.405 0.000 2.377 26 S HA 0.060 4.529 4.470 -0.001 0.000 0.223 26 S C -0.300 173.672 174.600 -1.047 0.000 1.030 26 S CA 0.591 58.263 58.200 -0.880 0.000 0.970 26 S CB -0.135 62.315 63.200 -1.249 0.000 0.830 26 S HN 0.605 nan 8.310 nan 0.000 0.473 27 W N 1.987 123.177 121.300 -0.183 0.000 2.148 27 W HA 0.384 5.043 4.660 -0.001 0.000 0.288 27 W C -2.271 174.235 176.519 -0.022 0.000 0.920 27 W CA -1.626 55.608 57.345 -0.184 0.000 1.904 27 W CB 0.601 29.915 29.460 -0.244 0.000 2.083 27 W HN 0.083 nan 8.180 nan 0.000 0.398 28 P HA -0.117 nan 4.420 nan 0.000 0.237 28 P C 1.327 178.727 177.300 0.167 0.000 1.178 28 P CA 1.224 64.402 63.100 0.130 0.000 0.766 28 P CB 0.331 32.051 31.700 0.034 0.000 0.876 29 S N -1.956 113.871 115.700 0.212 0.000 2.524 29 S HA 0.019 4.489 4.470 -0.001 0.000 0.216 29 S C 1.091 175.827 174.600 0.227 0.000 0.987 29 S CA -0.287 58.035 58.200 0.204 0.000 0.909 29 S CB -0.668 62.658 63.200 0.212 0.000 0.781 29 S HN 0.042 nan 8.310 nan 0.000 0.521 30 Q N 2.001 121.966 119.800 0.276 0.000 2.311 30 Q HA 0.462 4.802 4.340 -0.001 0.000 0.272 30 Q C -0.407 175.771 176.000 0.297 0.000 1.012 30 Q CA -0.183 55.778 55.803 0.264 0.000 0.891 30 Q CB 0.297 29.168 28.738 0.222 0.000 1.201 30 Q HN 0.616 nan 8.270 nan 0.000 0.391 31 I N -0.215 120.531 120.570 0.293 0.000 2.846 31 I HA 0.664 4.833 4.170 -0.001 0.000 0.307 31 I C -0.701 175.634 176.117 0.363 0.000 1.053 31 I CA -0.800 60.663 61.300 0.271 0.000 1.050 31 I CB 2.390 40.475 38.000 0.141 0.000 1.239 31 I HN 0.451 nan 8.210 nan 0.000 0.439 32 S N 3.754 119.563 115.700 0.183 0.000 2.433 32 S HA 0.673 5.142 4.470 -0.001 0.000 0.310 32 S C -0.846 173.758 174.600 0.006 0.000 1.097 32 S CA -0.565 57.694 58.200 0.098 0.000 1.103 32 S CB 0.543 63.573 63.200 -0.283 0.000 0.992 32 S HN 0.737 nan 8.310 nan 0.000 0.469 33 L N 5.944 127.144 121.223 -0.039 0.000 2.272 33 L HA 0.560 4.899 4.340 -0.001 0.000 0.289 33 L C -0.462 176.354 176.870 -0.089 0.000 1.032 33 L CA 0.364 55.172 54.840 -0.052 0.000 0.810 33 L CB 1.063 43.103 42.059 -0.031 0.000 1.205 33 L HN 0.757 nan 8.230 nan 0.000 0.422 34 Q N 3.959 123.763 119.800 0.006 0.000 2.399 34 Q HA 0.492 4.831 4.340 -0.001 0.000 0.276 34 Q C -1.456 174.739 176.000 0.324 0.000 1.098 34 Q CA -0.722 55.132 55.803 0.086 0.000 0.827 34 Q CB 2.476 31.262 28.738 0.080 0.000 1.386 34 Q HN 0.702 nan 8.270 nan 0.000 0.443 35 Y N -2.233 118.240 120.300 0.287 0.000 3.013 35 Y HA 0.391 4.940 4.550 -0.001 0.000 0.310 35 Y C 1.306 177.250 175.900 0.073 0.000 1.450 35 Y CA -0.490 57.757 58.100 0.245 0.000 1.091 35 Y CB -0.182 38.330 38.460 0.087 0.000 1.373 35 Y HN 0.656 nan 8.280 nan 0.000 0.590 36 S N -0.467 115.153 115.700 -0.134 0.000 2.490 36 S HA -0.180 4.289 4.470 -0.001 0.000 0.264 36 S C 0.577 175.085 174.600 -0.154 0.000 0.992 36 S CA 1.029 59.154 58.200 -0.125 0.000 0.970 36 S CB -1.691 61.467 63.200 -0.071 0.000 0.739 36 S HN 0.953 nan 8.310 nan 0.000 0.518 37 S N -1.215 114.362 115.700 -0.205 0.000 2.874 37 S HA 0.801 5.270 4.470 -0.001 0.000 0.318 37 S C -1.305 173.063 174.600 -0.387 0.000 1.109 37 S CA -1.274 56.819 58.200 -0.179 0.000 0.878 37 S CB 0.294 63.457 63.200 -0.062 0.000 1.307 37 S HN 0.450 nan 8.310 nan 0.000 0.592 38 W N -0.217 121.002 121.300 -0.136 0.000 2.844 38 W HA 0.771 5.432 4.660 0.001 0.000 0.340 38 W C -0.386 175.978 176.519 -0.257 0.000 1.093 38 W CA -0.543 56.689 57.345 -0.187 0.000 1.212 38 W CB 2.225 31.607 29.460 -0.131 0.000 1.422 38 W HN 0.960 nan 8.180 nan 0.000 0.515 39 A N 1.610 124.294 122.820 -0.227 0.000 2.356 39 A HA 0.471 4.791 4.320 -0.001 0.000 0.310 39 A C -1.420 176.030 177.584 -0.224 0.000 1.075 39 A CA -0.811 51.032 52.037 -0.323 0.000 0.746 39 A CB 0.533 19.157 19.000 -0.627 0.000 1.221 39 A HN 0.766 nan 8.150 nan 0.000 0.443 40 H N 1.168 120.159 119.070 -0.132 0.000 2.928 40 H HA 0.342 4.897 4.556 -0.001 0.000 0.338 40 H C 0.942 176.301 175.328 0.052 0.000 1.047 40 H CA 1.836 57.847 56.048 -0.062 0.000 1.435 40 H CB 1.086 30.783 29.762 -0.108 0.000 1.428 40 H HN 0.584 nan 8.280 nan 0.000 0.590 41 T N 2.844 117.153 114.554 -0.407 0.000 2.980 41 T HA 0.249 4.599 4.350 -0.001 0.000 0.252 41 T C -0.395 174.169 174.700 -0.227 0.000 0.962 41 T CA 0.486 62.537 62.100 -0.081 0.000 0.932 41 T CB 0.151 69.157 68.868 0.231 0.000 1.188 41 T HN 0.612 nan 8.240 nan 0.000 0.500 42 c N -0.216 118.083 118.600 -0.502 0.000 3.320 42 c HA 0.792 5.361 4.570 -0.001 0.000 0.335 42 c C 0.774 174.844 174.090 -0.033 0.000 1.430 42 c CA -0.857 55.380 56.329 -0.154 0.000 1.271 42 c CB 1.222 43.685 42.510 -0.078 0.000 1.609 42 c HN 0.554 nan 8.230 nan 0.000 0.457 43 G N -0.373 108.524 108.800 0.161 0.000 2.568 43 G HA2 0.809 4.768 3.960 -0.001 0.000 0.293 43 G HA3 0.809 4.768 3.960 -0.001 0.000 0.293 43 G C -0.283 174.691 174.900 0.124 0.000 1.347 43 G CA 0.191 45.444 45.100 0.256 0.000 1.039 43 G HN 1.453 nan 8.290 nan 0.000 0.523 44 G N -2.504 106.381 108.800 0.142 0.000 2.495 44 G HA2 0.529 4.489 3.960 -0.001 0.000 0.294 44 G HA3 0.529 4.489 3.960 -0.001 0.000 0.294 44 G C -1.475 173.491 174.900 0.110 0.000 1.397 44 G CA -0.347 44.807 45.100 0.091 0.000 0.790 44 G HN 0.693 nan 8.290 nan 0.000 0.486 45 T N 0.682 115.292 114.554 0.093 0.000 2.841 45 T HA 0.446 4.795 4.350 -0.001 0.000 0.285 45 T C -0.599 174.170 174.700 0.114 0.000 0.991 45 T CA -0.351 61.812 62.100 0.106 0.000 0.966 45 T CB 1.624 70.537 68.868 0.075 0.000 0.962 45 T HN 0.564 nan 8.240 nan 0.000 0.438 46 L N 5.552 126.851 121.223 0.125 0.000 2.433 46 L HA 0.374 4.714 4.340 -0.001 0.000 0.275 46 L C 0.846 177.787 176.870 0.119 0.000 1.128 46 L CA 0.365 55.276 54.840 0.119 0.000 0.875 46 L CB -0.118 42.007 42.059 0.109 0.000 1.171 46 L HN 0.779 nan 8.230 nan 0.000 0.463 47 I N 0.734 121.383 120.570 0.130 0.000 4.323 47 I HA 0.421 4.591 4.170 -0.001 0.000 0.328 47 I C 0.499 176.683 176.117 0.112 0.000 1.310 47 I CA -0.196 61.168 61.300 0.106 0.000 1.186 47 I CB 0.024 38.072 38.000 0.079 0.000 1.130 47 I HN 0.371 nan 8.210 nan 0.000 0.411 48 R N 1.086 121.688 120.500 0.170 0.000 2.855 48 R HA 0.404 4.744 4.340 -0.001 0.000 0.266 48 R C 0.198 176.586 176.300 0.146 0.000 1.034 48 R CA -0.622 55.586 56.100 0.179 0.000 0.944 48 R CB 1.004 31.489 30.300 0.309 0.000 1.219 48 R HN 0.076 nan 8.270 nan 0.000 0.474 49 Q N 0.782 120.645 119.800 0.104 0.000 2.364 49 Q HA -0.127 4.212 4.340 -0.001 0.000 0.209 49 Q C 0.474 176.491 176.000 0.029 0.000 0.977 49 Q CA 1.495 57.333 55.803 0.059 0.000 0.885 49 Q CB 0.161 28.923 28.738 0.039 0.000 0.941 49 Q HN 0.415 nan 8.270 nan 0.000 0.464 50 N N -1.850 116.866 118.700 0.026 0.000 2.291 50 N HA 0.041 4.781 4.740 -0.001 0.000 0.244 50 N C -1.316 174.046 175.510 -0.246 0.000 1.216 50 N CA -0.148 52.825 53.050 -0.128 0.000 0.879 50 N CB -0.015 38.340 38.487 -0.220 0.000 1.167 50 N HN 0.046 nan 8.380 nan 0.000 0.515 51 W N 0.104 121.402 121.300 -0.004 0.000 3.022 51 W HA 0.645 5.305 4.660 -0.001 0.000 0.335 51 W C -0.916 175.606 176.519 0.006 0.000 1.133 51 W CA -0.764 56.576 57.345 -0.007 0.000 1.219 51 W CB 2.079 31.527 29.460 -0.020 0.000 1.409 51 W HN -0.323 nan 8.180 nan 0.000 0.507 52 V N 4.354 124.441 119.914 0.288 0.000 2.604 52 V HA 0.446 4.565 4.120 -0.001 0.000 0.305 52 V C -0.304 175.902 176.094 0.186 0.000 1.043 52 V CA -1.159 61.250 62.300 0.183 0.000 0.888 52 V CB 1.894 33.783 31.823 0.110 0.000 0.995 52 V HN 0.595 nan 8.190 nan 0.000 0.429 53 M N 4.209 123.889 119.600 0.134 0.000 2.157 53 M HA 0.615 5.094 4.480 -0.001 0.000 0.354 53 M C -0.332 176.005 176.300 0.062 0.000 1.170 53 M CA 0.431 55.794 55.300 0.106 0.000 1.060 53 M CB 1.398 34.050 32.600 0.087 0.000 1.615 53 M HN 0.847 nan 8.290 nan 0.000 0.460 54 T N 2.732 117.303 114.554 0.029 0.000 2.618 54 T HA 0.815 5.164 4.350 -0.001 0.000 0.286 54 T C -1.472 173.152 174.700 -0.126 0.000 1.027 54 T CA -0.434 61.644 62.100 -0.037 0.000 1.063 54 T CB 1.374 70.223 68.868 -0.032 0.000 1.440 54 T HN 0.810 nan 8.240 nan 0.000 0.505 55 A N 0.433 123.112 122.820 -0.235 0.000 2.310 55 A HA 0.728 5.047 4.320 -0.001 0.000 0.299 55 A C 1.470 178.757 177.584 -0.494 0.000 1.147 55 A CA 0.221 52.016 52.037 -0.403 0.000 0.818 55 A CB 0.327 18.971 19.000 -0.594 0.000 1.096 55 A HN 1.179 nan 8.150 nan 0.000 0.495 56 A N 1.160 123.590 122.820 -0.650 0.000 1.972 56 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 56 A C 1.798 178.937 177.584 -0.741 0.000 1.169 56 A CA 1.840 53.405 52.037 -0.787 0.000 0.635 56 A CB -1.044 17.146 19.000 -1.349 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -1.786 116.857 119.070 -0.713 0.000 2.491 57 H HA -0.084 4.471 4.556 -0.001 0.000 0.290 57 H C 1.839 177.130 175.328 -0.062 0.000 1.050 57 H CA 1.406 57.346 56.048 -0.180 0.000 1.309 57 H CB -0.793 29.003 29.762 0.057 0.000 1.392 57 H HN 0.428 nan 8.280 nan 0.000 0.554 58 c N 1.536 119.877 118.600 -0.431 0.000 2.448 58 c HA 0.003 4.572 4.570 -0.001 0.000 0.280 58 c C 2.283 176.330 174.090 -0.072 0.000 1.398 58 c CA 0.759 56.967 56.329 -0.202 0.000 1.774 58 c CB -0.607 41.758 42.510 -0.242 0.000 1.888 58 c HN 0.659 nan 8.230 nan 0.000 0.519 59 V N -3.083 116.784 119.914 -0.077 0.000 3.006 59 V HA 0.303 4.423 4.120 -0.001 0.000 0.357 59 V C 0.688 176.804 176.094 0.037 0.000 1.377 59 V CA 0.364 62.658 62.300 -0.011 0.000 1.198 59 V CB -0.535 31.282 31.823 -0.009 0.000 1.216 59 V HN 0.173 nan 8.190 nan 0.000 0.520 60 D N 1.627 122.071 120.400 0.074 0.000 2.149 60 D HA 0.029 4.669 4.640 -0.001 0.000 0.201 60 D C 1.198 177.548 176.300 0.084 0.000 0.972 60 D CA 0.810 54.895 54.000 0.141 0.000 0.835 60 D CB 0.207 41.145 40.800 0.230 0.000 0.966 60 D HN 0.510 nan 8.370 nan 0.000 0.476 61 R N 1.328 121.851 120.500 0.038 0.000 2.539 61 R HA 0.109 4.448 4.340 -0.001 0.000 0.275 61 R C 0.500 176.800 176.300 -0.002 0.000 1.077 61 R CA -0.151 55.948 56.100 -0.002 0.000 1.097 61 R CB 0.671 30.931 30.300 -0.067 0.000 1.018 61 R HN -0.051 nan 8.270 nan 0.000 0.483 62 E N 3.459 123.657 120.200 -0.002 0.000 2.705 62 E HA 0.004 4.353 4.350 -0.001 0.000 0.272 62 E C -0.051 176.548 176.600 -0.002 0.000 1.528 62 E CA 0.256 56.660 56.400 0.008 0.000 1.750 62 E CB -0.407 29.298 29.700 0.008 0.000 1.439 62 E HN 0.347 nan 8.360 nan 0.000 0.449 63 L N -0.203 121.017 121.223 -0.006 0.000 2.400 63 L HA 0.321 4.661 4.340 -0.001 0.000 0.264 63 L C 0.999 177.908 176.870 0.066 0.000 1.061 63 L CA -0.649 54.193 54.840 0.004 0.000 0.799 63 L CB 0.804 42.837 42.059 -0.044 0.000 1.240 63 L HN -0.099 nan 8.230 nan 0.000 0.461 64 T N 0.264 114.875 114.554 0.095 0.000 2.881 64 T HA 0.663 5.013 4.350 -0.001 0.000 0.278 64 T C -0.402 174.480 174.700 0.303 0.000 0.982 64 T CA -0.553 61.637 62.100 0.150 0.000 0.989 64 T CB 1.224 70.148 68.868 0.093 0.000 1.058 64 T HN 0.727 nan 8.240 nan 0.000 0.529 65 R N -1.484 119.065 120.500 0.082 0.000 2.753 65 R HA 0.607 4.947 4.340 -0.001 0.000 0.272 65 R C -2.445 173.775 176.300 -0.133 0.000 1.034 65 R CA -0.898 55.089 56.100 -0.189 0.000 0.869 65 R CB 0.483 30.358 30.300 -0.708 0.000 1.264 65 R HN 0.387 nan 8.270 nan 0.000 0.481 66 V N 1.708 121.545 119.914 -0.130 0.000 2.581 66 V HA 0.556 4.675 4.120 -0.001 0.000 0.303 66 V C -0.631 175.384 176.094 -0.132 0.000 1.041 66 V CA -0.718 61.528 62.300 -0.090 0.000 0.907 66 V CB 2.020 33.813 31.823 -0.049 0.000 0.994 66 V HN 0.543 nan 8.190 nan 0.000 0.442 67 V N 5.464 125.298 119.914 -0.133 0.000 2.409 67 V HA 0.532 4.651 4.120 -0.001 0.000 0.291 67 V C -0.124 175.884 176.094 -0.144 0.000 1.020 67 V CA -0.605 61.555 62.300 -0.234 0.000 0.848 67 V CB 1.670 33.321 31.823 -0.287 0.000 0.990 67 V HN 0.726 nan 8.190 nan 0.000 0.430 68 V N 1.548 121.369 119.914 -0.156 0.000 2.850 68 V HA 0.988 5.108 4.120 -0.001 0.000 0.315 68 V C 0.979 177.041 176.094 -0.053 0.000 1.064 68 V CA 0.019 62.297 62.300 -0.037 0.000 0.979 68 V CB 1.162 32.980 31.823 -0.008 0.000 1.039 68 V HN 1.550 nan 8.190 nan 0.000 0.452 69 G N 1.122 109.960 108.800 0.063 0.000 2.249 69 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.273 69 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.273 69 G C -0.080 174.841 174.900 0.036 0.000 1.036 69 G CA 0.726 45.876 45.100 0.082 0.000 0.824 69 G HN 1.408 nan 8.290 nan 0.000 0.504 70 E N -0.695 119.576 120.200 0.119 0.000 2.266 70 E HA 0.648 4.998 4.350 -0.001 0.000 0.277 70 E C 0.899 177.757 176.600 0.430 0.000 1.018 70 E CA -0.798 55.681 56.400 0.132 0.000 0.840 70 E CB 0.659 30.326 29.700 -0.055 0.000 1.082 70 E HN 0.343 nan 8.360 nan 0.000 0.395 71 H N 3.207 122.434 119.070 0.262 0.000 2.089 71 H HA 0.203 4.758 4.556 -0.001 0.000 0.206 71 H C -0.504 175.075 175.328 0.418 0.000 0.872 71 H CA -0.156 56.106 56.048 0.357 0.000 0.979 71 H CB 0.777 30.636 29.762 0.162 0.000 1.266 71 H HN 0.460 nan 8.280 nan 0.000 0.389 72 N N 1.654 120.453 118.700 0.165 0.000 2.446 72 N HA 0.132 4.872 4.740 -0.001 0.000 0.265 72 N C 0.867 176.371 175.510 -0.010 0.000 0.975 72 N CA -0.163 52.936 53.050 0.081 0.000 0.928 72 N CB 1.559 40.111 38.487 0.108 0.000 1.160 72 N HN 0.317 nan 8.380 nan 0.000 0.495 73 L N 3.036 124.188 121.223 -0.120 0.000 2.201 73 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 73 L C 0.733 177.551 176.870 -0.085 0.000 1.105 73 L CA 1.064 55.771 54.840 -0.221 0.000 0.775 73 L CB -0.115 41.740 42.059 -0.340 0.000 0.913 73 L HN 0.502 nan 8.230 nan 0.000 0.440 74 N N -1.125 117.555 118.700 -0.034 0.000 2.230 74 N HA 0.099 4.838 4.740 -0.001 0.000 0.202 74 N C -0.360 175.155 175.510 0.008 0.000 1.119 74 N CA 0.053 53.097 53.050 -0.009 0.000 0.851 74 N CB 0.540 39.027 38.487 0.000 0.000 0.990 74 N HN 0.312 nan 8.380 nan 0.000 0.497 75 Q N -0.222 119.588 119.800 0.017 0.000 2.416 75 Q HA 0.263 4.602 4.340 -0.001 0.000 0.281 75 Q C -1.345 174.675 176.000 0.033 0.000 1.067 75 Q CA -0.947 54.872 55.803 0.027 0.000 0.809 75 Q CB 1.899 30.659 28.738 0.036 0.000 1.418 75 Q HN 0.109 nan 8.270 nan 0.000 0.411 76 N N 0.331 119.050 118.700 0.031 0.000 2.475 76 N HA 0.053 4.792 4.740 -0.001 0.000 0.267 76 N C -0.298 175.224 175.510 0.019 0.000 1.169 76 N CA 0.502 53.572 53.050 0.035 0.000 0.947 76 N CB 0.561 39.066 38.487 0.030 0.000 1.061 76 N HN 0.516 nan 8.380 nan 0.000 0.466 77 N N 2.112 120.815 118.700 0.005 0.000 2.282 77 N HA 0.181 4.921 4.740 -0.001 0.000 0.185 77 N C 0.488 175.949 175.510 -0.081 0.000 1.099 77 N CA 0.368 53.402 53.050 -0.027 0.000 0.878 77 N CB 0.491 38.962 38.487 -0.026 0.000 0.993 77 N HN 0.751 nan 8.380 nan 0.000 0.481 78 G N 0.831 109.595 108.800 -0.059 0.000 2.221 78 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.265 78 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.265 78 G C 0.670 175.492 174.900 -0.131 0.000 1.041 78 G CA 1.154 46.215 45.100 -0.066 0.000 0.807 78 G HN 0.467 nan 8.290 nan 0.000 0.502 79 T N -3.746 110.699 114.554 -0.183 0.000 3.080 79 T HA 0.406 4.756 4.350 -0.001 0.000 0.280 79 T C 0.383 174.977 174.700 -0.177 0.000 0.926 79 T CA 0.481 62.420 62.100 -0.269 0.000 0.883 79 T CB 0.822 69.305 68.868 -0.641 0.000 1.194 79 T HN 0.336 nan 8.240 nan 0.000 0.541 80 E N 2.007 122.098 120.200 -0.182 0.000 2.366 80 E HA 0.526 4.875 4.350 -0.001 0.000 0.266 80 E C -0.386 175.999 176.600 -0.359 0.000 1.051 80 E CA -0.090 56.117 56.400 -0.323 0.000 0.884 80 E CB 0.621 30.015 29.700 -0.510 0.000 1.006 80 E HN 0.451 nan 8.360 nan 0.000 0.417 81 Q N 1.512 121.049 119.800 -0.437 0.000 2.337 81 Q HA 0.403 4.743 4.340 -0.001 0.000 0.270 81 Q C -1.327 174.390 176.000 -0.472 0.000 1.043 81 Q CA -0.683 54.935 55.803 -0.307 0.000 0.794 81 Q CB 1.597 30.256 28.738 -0.131 0.000 1.281 81 Q HN 0.499 nan 8.270 nan 0.000 0.446 82 Y N 0.724 120.955 120.300 -0.113 0.000 2.328 82 Y HA 0.595 5.145 4.550 -0.001 0.000 0.337 82 Y C -0.322 175.478 175.900 -0.167 0.000 0.966 82 Y CA -0.881 57.110 58.100 -0.181 0.000 1.136 82 Y CB 1.733 40.054 38.460 -0.231 0.000 1.170 82 Y HN 0.354 nan 8.280 nan 0.000 0.470 83 V N 2.880 122.755 119.914 -0.064 0.000 2.841 83 V HA 0.825 4.944 4.120 -0.001 0.000 0.310 83 V C -0.032 176.005 176.094 -0.095 0.000 1.090 83 V CA -0.589 61.669 62.300 -0.070 0.000 0.930 83 V CB 1.911 33.695 31.823 -0.066 0.000 1.014 83 V HN 0.884 nan 8.190 nan 0.000 0.425 84 G N 3.844 112.602 108.800 -0.069 0.000 2.539 84 G HA2 0.479 4.438 3.960 -0.001 0.000 0.258 84 G HA3 0.479 4.438 3.960 -0.001 0.000 0.258 84 G C -0.605 174.268 174.900 -0.046 0.000 1.202 84 G CA -0.343 44.730 45.100 -0.044 0.000 0.851 84 G HN 0.866 nan 8.290 nan 0.000 0.556 85 V N 1.712 121.615 119.914 -0.018 0.000 2.364 85 V HA 0.146 4.265 4.120 -0.001 0.000 0.272 85 V C 1.118 177.193 176.094 -0.032 0.000 1.036 85 V CA -0.192 62.089 62.300 -0.032 0.000 0.880 85 V CB 1.243 33.069 31.823 0.004 0.000 0.991 85 V HN 0.952 nan 8.190 nan 0.000 0.460 86 Q N 4.048 123.799 119.800 -0.081 0.000 2.250 86 Q HA 0.135 4.475 4.340 -0.001 0.000 0.200 86 Q C 0.661 176.620 176.000 -0.067 0.000 0.941 86 Q CA 0.844 56.601 55.803 -0.077 0.000 0.872 86 Q CB 0.568 29.234 28.738 -0.120 0.000 0.965 86 Q HN 0.679 nan 8.270 nan 0.000 0.480 87 K N 0.201 120.544 120.400 -0.095 0.000 2.523 87 K HA 0.438 4.757 4.320 -0.001 0.000 0.257 87 K C -1.664 174.940 176.600 0.008 0.000 0.932 87 K CA -0.435 55.828 56.287 -0.041 0.000 0.812 87 K CB 1.599 34.067 32.500 -0.054 0.000 1.326 87 K HN 0.000 nan 8.250 nan 0.000 0.433 88 I N 3.988 124.594 120.570 0.060 0.000 2.389 88 I HA 0.292 4.462 4.170 -0.001 0.000 0.288 88 I C -0.815 175.388 176.117 0.143 0.000 0.999 88 I CA -1.157 60.204 61.300 0.101 0.000 1.129 88 I CB 1.974 40.022 38.000 0.080 0.000 1.288 88 I HN 0.220 nan 8.210 nan 0.000 0.444 89 V N 7.416 127.453 119.914 0.205 0.000 2.326 89 V HA 0.312 4.432 4.120 -0.001 0.000 0.281 89 V C 0.183 176.461 176.094 0.306 0.000 1.015 89 V CA -0.644 61.791 62.300 0.225 0.000 0.823 89 V CB 1.547 33.485 31.823 0.192 0.000 1.009 89 V HN 0.393 nan 8.190 nan 0.000 0.436 90 V N 3.759 123.825 119.914 0.254 0.000 2.785 90 V HA 0.270 4.390 4.120 -0.001 0.000 0.300 90 V C 0.644 176.916 176.094 0.297 0.000 1.062 90 V CA -0.693 61.746 62.300 0.231 0.000 1.029 90 V CB 1.343 33.261 31.823 0.158 0.000 1.024 90 V HN 0.817 nan 8.190 nan 0.000 0.477 91 H N 6.662 125.743 119.070 0.017 0.000 3.034 91 H HA 0.027 4.582 4.556 -0.001 0.000 0.324 91 H C -1.589 173.767 175.328 0.046 0.000 1.015 91 H CA -0.984 54.932 56.048 -0.219 0.000 1.429 91 H CB 1.620 31.078 29.762 -0.506 0.000 1.429 91 H HN 0.381 nan 8.280 nan 0.000 0.585 92 P HA -0.136 nan 4.420 nan 0.000 0.225 92 P C 0.588 177.996 177.300 0.181 0.000 1.148 92 P CA 1.029 64.137 63.100 0.014 0.000 0.779 92 P CB 0.083 31.713 31.700 -0.117 0.000 0.780 93 Y N -2.139 118.232 120.300 0.119 0.000 2.466 93 Y HA 0.123 4.672 4.550 -0.001 0.000 0.272 93 Y C 1.149 176.988 175.900 -0.101 0.000 1.169 93 Y CA -1.693 56.265 58.100 -0.237 0.000 1.285 93 Y CB -0.809 37.034 38.460 -1.028 0.000 1.078 93 Y HN 0.073 nan 8.280 nan 0.000 0.523 94 W N 2.789 124.172 121.300 0.139 0.000 2.223 94 W HA 0.109 4.769 4.660 -0.001 0.000 0.334 94 W C -0.559 176.015 176.519 0.091 0.000 1.334 94 W CA 0.263 57.693 57.345 0.143 0.000 1.246 94 W CB 0.638 30.173 29.460 0.126 0.000 1.184 94 W HN 0.066 nan 8.180 nan 0.000 0.563 95 N N 3.627 121.750 118.700 -0.961 0.000 2.504 95 N HA 0.127 4.866 4.740 -0.001 0.000 0.280 95 N C 0.607 175.280 175.510 -1.394 0.000 1.052 95 N CA -0.238 52.279 53.050 -0.889 0.000 0.887 95 N CB 1.411 39.629 38.487 -0.448 0.000 1.323 95 N HN 0.379 nan 8.380 nan 0.000 0.509 96 T N 0.904 114.846 114.554 -1.021 0.000 2.721 96 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 96 T C 0.576 175.079 174.700 -0.328 0.000 1.038 96 T CA 1.455 63.271 62.100 -0.473 0.000 1.145 96 T CB -0.086 68.724 68.868 -0.096 0.000 0.858 96 T HN 0.504 nan 8.240 nan 0.000 0.459 97 D N 0.771 120.992 120.400 -0.299 0.000 2.371 97 D HA 0.106 4.745 4.640 -0.001 0.000 0.221 97 D C 0.812 176.976 176.300 -0.226 0.000 0.986 97 D CA 0.680 54.557 54.000 -0.204 0.000 0.899 97 D CB 0.050 40.753 40.800 -0.162 0.000 0.902 97 D HN 0.409 nan 8.370 nan 0.000 0.530 98 D N -2.366 117.837 120.400 -0.329 0.000 3.076 98 D HA 0.537 5.176 4.640 -0.001 0.000 0.301 98 D C 0.166 176.291 176.300 -0.292 0.000 1.260 98 D CA 0.319 54.157 54.000 -0.269 0.000 1.027 98 D CB 1.090 41.757 40.800 -0.222 0.000 1.370 98 D HN -0.145 nan 8.370 nan 0.000 0.602 99 A N -1.383 121.413 122.820 -0.040 0.000 3.624 99 A HA 0.264 4.584 4.320 -0.001 0.000 0.225 99 A C 1.407 178.997 177.584 0.011 0.000 0.899 99 A CA 1.365 53.410 52.037 0.013 0.000 1.848 99 A CB -2.193 16.827 19.000 0.033 0.000 0.804 99 A HN 1.950 nan 8.150 nan 0.000 0.720 100 G N -2.452 106.392 108.800 0.073 0.000 2.512 100 G HA2 0.245 4.204 3.960 -0.001 0.000 0.210 100 G HA3 0.245 4.204 3.960 -0.001 0.000 0.210 100 G C 0.343 175.341 174.900 0.162 0.000 1.295 100 G CA 0.577 45.674 45.100 -0.006 0.000 0.934 100 G HN 1.920 nan 8.290 nan 0.000 0.554 101 Y N -1.288 119.087 120.300 0.125 0.000 4.177 101 Y HA -0.151 4.399 4.550 -0.001 0.000 0.227 101 Y C 0.807 176.682 175.900 -0.041 0.000 1.154 101 Y CA 1.048 59.112 58.100 -0.061 0.000 1.887 101 Y CB -1.736 36.730 38.460 0.010 0.000 1.594 101 Y HN 0.746 nan 8.280 nan 0.000 0.668 102 D N 1.614 121.992 120.400 -0.037 0.000 2.558 102 D HA 0.502 5.141 4.640 -0.001 0.000 0.221 102 D C -0.153 175.883 176.300 -0.440 0.000 1.143 102 D CA 0.243 54.023 54.000 -0.368 0.000 1.010 102 D CB -0.265 40.458 40.800 -0.128 0.000 1.068 102 D HN 0.462 nan 8.370 nan 0.000 0.511 103 I N 0.904 121.185 120.570 -0.481 0.000 2.775 103 I HA 0.659 4.828 4.170 -0.001 0.000 0.295 103 I C -1.925 174.059 176.117 -0.222 0.000 1.287 103 I CA -0.555 60.513 61.300 -0.386 0.000 1.029 103 I CB 1.744 39.401 38.000 -0.571 0.000 1.282 103 I HN 0.249 nan 8.210 nan 0.000 0.426 104 A N 7.167 129.974 122.820 -0.022 0.000 2.594 104 A HA 0.794 5.113 4.320 -0.001 0.000 0.295 104 A C -2.133 175.596 177.584 0.241 0.000 1.071 104 A CA -0.544 51.595 52.037 0.170 0.000 0.685 104 A CB 1.754 20.770 19.000 0.027 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.405 105 L N 1.751 123.163 121.223 0.314 0.000 2.341 105 L HA 0.557 4.896 4.340 -0.001 0.000 0.278 105 L C -1.046 176.049 176.870 0.374 0.000 1.005 105 L CA -0.526 54.490 54.840 0.293 0.000 0.818 105 L CB 1.633 43.756 42.059 0.106 0.000 1.259 105 L HN 0.605 nan 8.230 nan 0.000 0.418 106 L N 3.787 125.214 121.223 0.340 0.000 2.298 106 L HA 0.524 4.863 4.340 -0.001 0.000 0.284 106 L C 0.007 176.854 176.870 -0.037 0.000 1.013 106 L CA -0.502 54.433 54.840 0.157 0.000 0.824 106 L CB 1.692 43.796 42.059 0.075 0.000 1.221 106 L HN 0.564 nan 8.230 nan 0.000 0.418 107 R N 3.651 123.890 120.500 -0.436 0.000 2.267 107 R HA 0.463 4.802 4.340 -0.001 0.000 0.319 107 R C -0.635 175.381 176.300 -0.473 0.000 1.067 107 R CA -0.468 55.031 56.100 -1.001 0.000 0.936 107 R CB 0.619 30.172 30.300 -1.245 0.000 1.006 107 R HN 0.588 nan 8.270 nan 0.000 0.452 108 L N 3.834 124.813 121.223 -0.407 0.000 2.417 108 L HA 0.194 4.534 4.340 -0.001 0.000 0.268 108 L C 1.463 178.210 176.870 -0.205 0.000 1.158 108 L CA -0.235 54.470 54.840 -0.224 0.000 0.819 108 L CB 1.278 43.239 42.059 -0.162 0.000 1.112 108 L HN 0.843 nan 8.230 nan 0.000 0.458 109 A N 2.326 125.067 122.820 -0.131 0.000 2.015 109 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 109 A C 0.743 178.273 177.584 -0.089 0.000 1.163 109 A CA 1.132 53.108 52.037 -0.101 0.000 0.646 109 A CB -0.057 18.906 19.000 -0.061 0.000 0.806 109 A HN 0.781 nan 8.150 nan 0.000 0.448 110 Q N -1.268 118.481 119.800 -0.084 0.000 2.423 110 Q HA 0.550 4.890 4.340 -0.001 0.000 0.278 110 Q C -0.826 175.132 176.000 -0.070 0.000 1.097 110 Q CA -0.334 55.430 55.803 -0.065 0.000 0.809 110 Q CB 2.040 30.753 28.738 -0.042 0.000 1.391 110 Q HN 0.162 nan 8.270 nan 0.000 0.428 111 S N 0.720 116.388 115.700 -0.053 0.000 2.528 111 S HA 0.349 4.819 4.470 -0.001 0.000 0.277 111 S C -0.002 174.584 174.600 -0.023 0.000 1.297 111 S CA -0.710 57.468 58.200 -0.038 0.000 1.052 111 S CB 0.225 63.413 63.200 -0.019 0.000 0.917 111 S HN 0.442 nan 8.310 nan 0.000 0.492 112 V N 2.361 122.265 119.914 -0.016 0.000 2.953 112 V HA 0.511 4.630 4.120 -0.001 0.000 0.304 112 V C 0.402 176.498 176.094 0.003 0.000 1.073 112 V CA -0.591 61.703 62.300 -0.010 0.000 1.064 112 V CB 0.689 32.506 31.823 -0.010 0.000 1.047 112 V HN 0.676 nan 8.190 nan 0.000 0.478 113 T N 4.869 119.426 114.554 0.005 0.000 2.771 113 T HA 0.553 4.902 4.350 -0.001 0.000 0.291 113 T C -0.058 174.656 174.700 0.022 0.000 0.954 113 T CA -0.201 61.906 62.100 0.013 0.000 1.045 113 T CB 0.510 69.385 68.868 0.012 0.000 0.917 113 T HN 0.581 nan 8.240 nan 0.000 0.484 114 L N 5.224 126.460 121.223 0.022 0.000 2.375 114 L HA 0.568 4.908 4.340 -0.001 0.000 0.271 114 L C 0.932 177.813 176.870 0.018 0.000 1.107 114 L CA -0.540 54.315 54.840 0.024 0.000 0.806 114 L CB 0.397 42.468 42.059 0.020 0.000 1.146 114 L HN 0.824 nan 8.230 nan 0.000 0.447 115 N N -0.692 118.017 118.700 0.015 0.000 3.517 115 N HA 0.058 4.797 4.740 -0.001 0.000 0.329 115 N C 0.300 175.757 175.510 -0.087 0.000 1.569 115 N CA -0.193 52.849 53.050 -0.012 0.000 0.852 115 N CB 0.991 39.502 38.487 0.040 0.000 1.955 115 N HN 0.406 nan 8.380 nan 0.000 0.555 116 S N -0.943 114.618 115.700 -0.231 0.000 2.474 116 S HA -0.094 4.376 4.470 -0.001 0.000 0.235 116 S C 0.757 175.042 174.600 -0.524 0.000 0.997 116 S CA 0.703 58.647 58.200 -0.426 0.000 0.949 116 S CB -0.773 62.083 63.200 -0.572 0.000 0.766 116 S HN 0.560 nan 8.310 nan 0.000 0.517 117 Y N 0.727 121.019 120.300 -0.015 0.000 2.478 117 Y HA 0.501 5.050 4.550 -0.001 0.000 0.261 117 Y C 0.297 176.212 175.900 0.024 0.000 1.127 117 Y CA -0.507 57.594 58.100 0.002 0.000 1.288 117 Y CB 0.550 39.012 38.460 0.004 0.000 1.084 117 Y HN 0.111 nan 8.280 nan 0.000 0.530 118 V N 2.079 122.063 119.914 0.117 0.000 2.419 118 V HA 0.411 4.531 4.120 -0.001 0.000 0.287 118 V C -0.662 175.466 176.094 0.057 0.000 1.017 118 V CA -0.750 61.606 62.300 0.094 0.000 0.844 118 V CB 1.229 33.101 31.823 0.081 0.000 1.011 118 V HN 0.003 nan 8.190 nan 0.000 0.429 119 Q N 3.183 123.023 119.800 0.066 0.000 2.501 119 Q HA 0.625 4.965 4.340 -0.001 0.000 0.288 119 Q C -0.992 175.055 176.000 0.079 0.000 1.051 119 Q CA -0.803 55.033 55.803 0.054 0.000 0.788 119 Q CB 3.316 32.075 28.738 0.035 0.000 1.469 119 Q HN 0.567 nan 8.270 nan 0.000 0.416 120 L N 0.644 121.910 121.223 0.072 0.000 2.397 120 L HA 0.450 4.789 4.340 -0.001 0.000 0.271 120 L C 0.983 177.914 176.870 0.102 0.000 1.148 120 L CA -0.515 54.376 54.840 0.085 0.000 0.825 120 L CB 0.445 42.547 42.059 0.071 0.000 1.117 120 L HN 0.656 nan 8.230 nan 0.000 0.456 121 G N 1.895 110.765 108.800 0.116 0.000 2.432 121 G HA2 0.398 4.358 3.960 -0.001 0.000 0.257 121 G HA3 0.398 4.358 3.960 -0.001 0.000 0.257 121 G C -0.321 174.647 174.900 0.113 0.000 1.238 121 G CA -0.413 44.772 45.100 0.141 0.000 0.838 121 G HN 0.331 nan 8.290 nan 0.000 0.547 122 V N 3.244 123.238 119.914 0.133 0.000 2.461 122 V HA 0.193 4.312 4.120 -0.001 0.000 0.275 122 V C 0.074 176.213 176.094 0.075 0.000 1.047 122 V CA -0.629 61.731 62.300 0.099 0.000 0.955 122 V CB 0.980 32.872 31.823 0.115 0.000 0.988 122 V HN 0.423 nan 8.190 nan 0.000 0.471 123 L N 8.154 129.396 121.223 0.030 0.000 2.343 123 L HA 0.615 4.955 4.340 -0.001 0.000 0.275 123 L C -1.871 174.960 176.870 -0.066 0.000 1.056 123 L CA -2.015 52.813 54.840 -0.021 0.000 0.804 123 L CB 0.975 43.026 42.059 -0.013 0.000 1.203 123 L HN 0.448 nan 8.230 nan 0.000 0.440 124 P HA 0.237 nan 4.420 nan 0.000 0.274 124 P C -0.627 176.611 177.300 -0.104 0.000 1.246 124 P CA -0.595 62.372 63.100 -0.223 0.000 0.795 124 P CB 0.500 31.840 31.700 -0.599 0.000 1.006 125 R N 0.357 120.825 120.500 -0.054 0.000 2.643 125 R HA 0.386 4.725 4.340 -0.001 0.000 0.270 125 R C 0.478 176.759 176.300 -0.031 0.000 1.061 125 R CA -0.332 55.752 56.100 -0.027 0.000 1.107 125 R CB -0.002 30.294 30.300 -0.007 0.000 0.999 125 R HN 0.552 nan 8.270 nan 0.000 0.460 126 A N 1.493 124.301 122.820 -0.020 0.000 2.565 126 A HA 0.323 4.642 4.320 -0.001 0.000 0.237 126 A C 1.396 178.968 177.584 -0.020 0.000 1.053 126 A CA 0.788 52.814 52.037 -0.019 0.000 0.755 126 A CB -0.487 18.506 19.000 -0.012 0.000 0.980 126 A HN 0.940 nan 8.150 nan 0.000 0.506 127 G N 1.818 110.601 108.800 -0.027 0.000 2.199 127 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.254 127 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.254 127 G C 0.513 175.407 174.900 -0.009 0.000 0.982 127 G CA 0.546 45.631 45.100 -0.026 0.000 0.632 127 G HN 1.287 nan 8.290 nan 0.000 0.529 128 T N 2.507 117.063 114.554 0.003 0.000 2.867 128 T HA 0.470 4.820 4.350 -0.001 0.000 0.297 128 T C 0.388 175.127 174.700 0.066 0.000 0.989 128 T CA 0.430 62.555 62.100 0.041 0.000 1.159 128 T CB 1.029 69.942 68.868 0.074 0.000 0.928 128 T HN 0.259 nan 8.240 nan 0.000 0.538 129 I N 3.977 124.580 120.570 0.055 0.000 2.465 129 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 129 I C 0.168 176.308 176.117 0.037 0.000 1.014 129 I CA -0.895 60.434 61.300 0.048 0.000 1.093 129 I CB 1.599 39.608 38.000 0.015 0.000 1.267 129 I HN 0.496 nan 8.210 nan 0.000 0.431 130 L N 4.233 125.466 121.223 0.017 0.000 2.395 130 L HA 0.529 4.869 4.340 -0.001 0.000 0.269 130 L C 0.904 177.758 176.870 -0.028 0.000 1.133 130 L CA -0.514 54.302 54.840 -0.039 0.000 0.812 130 L CB 1.044 43.032 42.059 -0.118 0.000 1.125 130 L HN 0.706 nan 8.230 nan 0.000 0.452 131 A N 2.214 125.016 122.820 -0.031 0.000 2.425 131 A HA 0.102 4.421 4.320 -0.001 0.000 0.242 131 A C 0.135 177.701 177.584 -0.030 0.000 1.077 131 A CA -0.307 51.717 52.037 -0.022 0.000 0.781 131 A CB -0.031 18.958 19.000 -0.019 0.000 1.020 131 A HN 0.802 nan 8.150 nan 0.000 0.494 132 N N 1.239 119.925 118.700 -0.024 0.000 2.345 132 N HA -0.120 4.620 4.740 -0.001 0.000 0.243 132 N C 0.715 176.206 175.510 -0.031 0.000 1.246 132 N CA 1.664 54.695 53.050 -0.032 0.000 0.863 132 N CB -0.175 38.293 38.487 -0.032 0.000 1.096 132 N HN 0.800 nan 8.380 nan 0.000 0.446 133 N N 0.309 118.985 118.700 -0.040 0.000 2.741 133 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 133 N C -1.237 174.256 175.510 -0.028 0.000 1.115 133 N CA 0.358 53.389 53.050 -0.032 0.000 0.724 133 N CB -0.869 37.614 38.487 -0.006 0.000 1.090 133 N HN 0.449 nan 8.380 nan 0.000 0.558 134 S N 1.105 116.773 115.700 -0.054 0.000 2.565 134 S HA 0.274 4.744 4.470 -0.001 0.000 0.276 134 S C -2.123 172.448 174.600 -0.047 0.000 1.326 134 S CA -0.672 57.495 58.200 -0.055 0.000 1.045 134 S CB 1.464 64.603 63.200 -0.101 0.000 0.918 134 S HN 0.175 nan 8.310 nan 0.000 0.505 135 P HA 0.333 nan 4.420 nan 0.000 0.282 135 P C -0.998 176.365 177.300 0.105 0.000 1.274 135 P CA -0.198 63.004 63.100 0.169 0.000 0.770 135 P CB -0.011 31.824 31.700 0.226 0.000 0.867 136 c N 3.829 122.433 118.600 0.007 0.000 3.090 136 c HA 0.576 5.146 4.570 -0.001 0.000 0.305 136 c C -0.852 173.204 174.090 -0.057 0.000 1.292 136 c CA -0.426 55.923 56.329 0.033 0.000 1.482 136 c CB 1.516 43.937 42.510 -0.148 0.000 1.897 136 c HN 0.499 nan 8.230 nan 0.000 0.469 137 Y N 0.828 121.178 120.300 0.084 0.000 2.425 137 Y HA 0.662 5.211 4.550 -0.001 0.000 0.344 137 Y C 0.040 175.857 175.900 -0.139 0.000 0.969 137 Y CA -0.527 57.566 58.100 -0.012 0.000 1.052 137 Y CB 1.368 39.764 38.460 -0.106 0.000 1.215 137 Y HN 0.643 nan 8.280 nan 0.000 0.451 138 I N 3.414 123.999 120.570 0.025 0.000 2.428 138 I HA 0.557 4.727 4.170 -0.001 0.000 0.296 138 I C -0.528 175.532 176.117 -0.095 0.000 0.985 138 I CA -0.186 61.106 61.300 -0.013 0.000 1.260 138 I CB 1.054 39.123 38.000 0.116 0.000 1.389 138 I HN 0.785 nan 8.210 nan 0.000 0.484 139 T N 2.701 117.155 114.554 -0.167 0.000 2.893 139 T HA 0.931 5.280 4.350 -0.001 0.000 0.291 139 T C -0.377 174.203 174.700 -0.199 0.000 1.028 139 T CA -0.589 61.349 62.100 -0.271 0.000 0.995 139 T CB 1.870 70.451 68.868 -0.478 0.000 1.051 139 T HN 1.072 nan 8.240 nan 0.000 0.470 140 G N -0.050 108.564 108.800 -0.311 0.000 2.325 140 G HA2 0.358 4.317 3.960 -0.001 0.000 0.297 140 G HA3 0.358 4.317 3.960 -0.001 0.000 0.297 140 G C -1.156 173.549 174.900 -0.326 0.000 1.448 140 G CA -0.889 44.056 45.100 -0.257 0.000 0.838 140 G HN 0.683 nan 8.290 nan 0.000 0.579 141 W N 1.186 122.431 121.300 -0.093 0.000 3.223 141 W HA 0.375 5.035 4.660 -0.001 0.000 0.389 141 W C 1.187 177.622 176.519 -0.140 0.000 1.118 141 W CA -0.167 57.047 57.345 -0.219 0.000 1.902 141 W CB 0.820 29.958 29.460 -0.537 0.000 1.094 141 W HN 0.838 nan 8.180 nan 0.000 0.666 142 G N 1.073 109.970 108.800 0.162 0.000 2.716 142 G HA2 0.229 4.189 3.960 -0.001 0.000 0.251 142 G HA3 0.229 4.189 3.960 -0.001 0.000 0.251 142 G C 0.236 175.203 174.900 0.111 0.000 1.224 142 G CA -0.654 44.546 45.100 0.166 0.000 0.891 142 G HN -0.013 nan 8.290 nan 0.000 0.561 143 L N -0.055 121.234 121.223 0.109 0.000 2.593 143 L HA -0.018 4.321 4.340 -0.001 0.000 0.287 143 L C 2.030 178.939 176.870 0.064 0.000 1.243 143 L CA 0.598 55.488 54.840 0.083 0.000 0.890 143 L CB 0.181 42.288 42.059 0.079 0.000 1.134 143 L HN 0.801 nan 8.230 nan 0.000 0.502 144 T N -0.557 114.030 114.554 0.055 0.000 3.081 144 T HA 0.173 4.523 4.350 -0.001 0.000 0.250 144 T C 0.853 175.578 174.700 0.042 0.000 1.100 144 T CA 0.103 62.230 62.100 0.045 0.000 1.038 144 T CB 0.323 69.215 68.868 0.040 0.000 0.962 144 T HN 0.607 nan 8.240 nan 0.000 0.516 148 N N 0.499 119.224 118.700 0.041 0.000 2.747 148 N HA -0.150 4.589 4.740 -0.001 0.000 0.249 148 N C 0.514 176.049 175.510 0.040 0.000 1.107 148 N CA 1.475 54.549 53.050 0.040 0.000 0.707 148 N CB -0.900 37.606 38.487 0.031 0.000 1.054 148 N HN 0.919 nan 8.380 nan 0.000 0.555 149 G N -0.244 108.584 108.800 0.046 0.000 2.849 149 G HA2 0.546 4.506 3.960 -0.001 0.000 0.174 149 G HA3 0.546 4.506 3.960 -0.001 0.000 0.174 149 G C -0.013 174.918 174.900 0.053 0.000 1.370 149 G CA -0.076 45.051 45.100 0.045 0.000 1.040 149 G HN 0.310 nan 8.290 nan 0.000 0.582 150 Q N -1.008 118.824 119.800 0.053 0.000 2.433 150 Q HA 0.621 4.961 4.340 -0.001 0.000 0.279 150 Q C -0.790 175.251 176.000 0.068 0.000 1.105 150 Q CA -0.889 54.950 55.803 0.060 0.000 0.815 150 Q CB 1.914 30.682 28.738 0.050 0.000 1.403 150 Q HN 0.363 nan 8.270 nan 0.000 0.435 151 L N 1.315 122.586 121.223 0.079 0.000 2.499 151 L HA 0.287 4.626 4.340 -0.001 0.000 0.281 151 L C 0.474 177.387 176.870 0.072 0.000 1.234 151 L CA -0.187 54.704 54.840 0.085 0.000 0.839 151 L CB 0.264 42.371 42.059 0.080 0.000 1.104 151 L HN 0.860 nan 8.230 nan 0.000 0.500 152 A N 1.890 124.762 122.820 0.088 0.000 2.351 152 A HA 0.193 4.513 4.320 -0.001 0.000 0.257 152 A C 0.746 178.408 177.584 0.130 0.000 1.087 152 A CA -0.234 51.858 52.037 0.091 0.000 0.798 152 A CB 0.647 19.688 19.000 0.069 0.000 1.033 152 A HN 0.894 nan 8.150 nan 0.000 0.488 153 Q N -0.212 119.647 119.800 0.098 0.000 2.123 153 Q HA -0.004 4.335 4.340 -0.001 0.000 0.196 153 Q C 0.578 176.672 176.000 0.157 0.000 0.958 153 Q CA 1.491 57.348 55.803 0.091 0.000 0.841 153 Q CB -0.122 28.648 28.738 0.052 0.000 0.915 153 Q HN 0.932 nan 8.270 nan 0.000 0.455 154 T N -1.122 113.486 114.554 0.090 0.000 2.895 154 T HA 0.439 4.788 4.350 -0.001 0.000 0.283 154 T C -0.148 174.419 174.700 -0.223 0.000 1.014 154 T CA -0.921 61.135 62.100 -0.073 0.000 1.037 154 T CB 1.501 70.302 68.868 -0.111 0.000 1.006 154 T HN 0.015 nan 8.240 nan 0.000 0.468 155 L N 2.648 123.539 121.223 -0.554 0.000 2.559 155 L HA 0.197 4.537 4.340 -0.001 0.000 0.282 155 L C 0.063 176.682 176.870 -0.417 0.000 1.232 155 L CA 0.875 55.156 54.840 -0.932 0.000 0.885 155 L CB -0.038 41.536 42.059 -0.809 0.000 1.131 155 L HN 0.660 nan 8.230 nan 0.000 0.498 156 Q N 4.307 123.883 119.800 -0.374 0.000 2.297 156 Q HA 0.488 4.827 4.340 -0.001 0.000 0.268 156 Q C -1.155 174.769 176.000 -0.127 0.000 1.045 156 Q CA -0.611 55.100 55.803 -0.152 0.000 0.861 156 Q CB 2.052 30.734 28.738 -0.093 0.000 1.344 156 Q HN 0.761 nan 8.270 nan 0.000 0.452 157 Q N -0.910 118.885 119.800 -0.009 0.000 2.379 157 Q HA 0.880 5.220 4.340 -0.001 0.000 0.278 157 Q C -1.777 174.325 176.000 0.170 0.000 1.068 157 Q CA -1.108 54.719 55.803 0.040 0.000 0.816 157 Q CB 2.283 31.080 28.738 0.098 0.000 1.387 157 Q HN 0.543 nan 8.270 nan 0.000 0.413 158 A N 1.746 124.702 122.820 0.226 0.000 2.455 158 A HA 0.496 4.815 4.320 -0.001 0.000 0.300 158 A C -2.086 175.580 177.584 0.137 0.000 1.040 158 A CA -0.666 51.493 52.037 0.204 0.000 0.697 158 A CB 1.303 20.361 19.000 0.097 0.000 1.265 158 A HN 0.718 nan 8.150 nan 0.000 0.407 159 Y N 2.904 123.118 120.300 -0.143 0.000 2.436 159 Y HA 0.571 5.120 4.550 -0.001 0.000 0.336 159 Y C -0.868 174.895 175.900 -0.229 0.000 1.049 159 Y CA -0.414 57.375 58.100 -0.518 0.000 1.294 159 Y CB 0.341 38.530 38.460 -0.453 0.000 1.179 159 Y HN 0.476 nan 8.280 nan 0.000 0.520 160 L N 10.305 131.129 121.223 -0.665 0.000 2.442 160 L HA 0.370 4.710 4.340 -0.001 0.000 0.261 160 L C -2.473 174.045 176.870 -0.586 0.000 1.000 160 L CA -2.139 52.406 54.840 -0.492 0.000 0.882 160 L CB 1.751 43.705 42.059 -0.175 0.000 1.207 160 L HN 0.535 nan 8.230 nan 0.000 0.443 161 P HA 0.073 nan 4.420 nan 0.000 0.271 161 P C 0.072 177.240 177.300 -0.220 0.000 1.218 161 P CA -0.082 62.755 63.100 -0.437 0.000 0.780 161 P CB 0.746 32.252 31.700 -0.324 0.000 0.901 162 T N -0.692 113.767 114.554 -0.159 0.000 2.856 162 T HA 0.260 4.610 4.350 -0.001 0.000 0.306 162 T C 0.159 174.822 174.700 -0.062 0.000 1.062 162 T CA -0.465 61.574 62.100 -0.102 0.000 1.083 162 T CB 0.147 68.955 68.868 -0.099 0.000 0.984 162 T HN 0.169 nan 8.240 nan 0.000 0.542 163 V N 3.476 123.371 119.914 -0.033 0.000 2.380 163 V HA 0.295 4.415 4.120 -0.001 0.000 0.286 163 V C 0.028 176.094 176.094 -0.048 0.000 1.015 163 V CA -1.106 61.163 62.300 -0.051 0.000 0.834 163 V CB 0.849 32.653 31.823 -0.032 0.000 1.009 163 V HN 1.153 nan 8.190 nan 0.000 0.428 164 D N 2.858 123.225 120.400 -0.054 0.000 2.354 164 D HA -0.102 4.538 4.640 -0.001 0.000 0.238 164 D C 1.134 177.440 176.300 0.010 0.000 1.250 164 D CA -0.078 53.919 54.000 -0.005 0.000 0.911 164 D CB 0.666 41.466 40.800 -0.001 0.000 1.163 164 D HN 0.442 nan 8.370 nan 0.000 0.456 165 Y N 0.877 121.153 120.300 -0.040 0.000 2.114 165 Y HA -0.232 4.317 4.550 -0.001 0.000 0.282 165 Y C 2.471 178.351 175.900 -0.033 0.000 1.165 165 Y CA 2.793 60.877 58.100 -0.026 0.000 1.148 165 Y CB -0.745 37.707 38.460 -0.014 0.000 0.972 165 Y HN 0.489 nan 8.280 nan 0.000 0.504 166 A N 0.355 123.121 122.820 -0.089 0.000 1.883 166 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 166 A C 2.330 179.768 177.584 -0.243 0.000 1.186 166 A CA 2.241 54.171 52.037 -0.179 0.000 0.624 166 A CB -1.146 17.828 19.000 -0.044 0.000 0.822 166 A HN 0.593 nan 8.150 nan 0.000 0.444 167 I N -1.415 119.006 120.570 -0.248 0.000 2.233 167 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 167 I C 2.641 178.436 176.117 -0.536 0.000 1.093 167 I CA 1.035 62.093 61.300 -0.402 0.000 1.380 167 I CB -0.412 37.311 38.000 -0.462 0.000 1.067 167 I HN 0.510 nan 8.210 nan 0.000 0.413 168 c N 1.018 119.402 118.600 -0.360 0.000 2.425 168 c HA -0.071 4.498 4.570 -0.001 0.000 0.277 168 c C 2.396 176.485 174.090 -0.003 0.000 1.280 168 c CA 1.154 57.397 56.329 -0.143 0.000 1.744 168 c CB -1.084 41.434 42.510 0.013 0.000 1.989 168 c HN 0.568 nan 8.230 nan 0.000 0.491 169 S N 0.665 116.227 115.700 -0.231 0.000 3.983 169 S HA 0.233 4.703 4.470 -0.001 0.000 0.194 169 S C 1.019 175.555 174.600 -0.107 0.000 1.464 169 S CA 0.678 58.749 58.200 -0.216 0.000 1.021 169 S CB -0.456 62.334 63.200 -0.684 0.000 1.424 169 S HN 0.934 nan 8.310 nan 0.000 0.473 170 S N -0.133 115.604 115.700 0.062 0.000 2.691 170 S HA -0.387 4.083 4.470 -0.001 0.000 0.348 170 S C 0.800 175.301 174.600 -0.166 0.000 1.533 170 S CA 2.214 60.387 58.200 -0.045 0.000 1.184 170 S CB -1.646 61.520 63.200 -0.056 0.000 0.762 170 S HN 0.772 nan 8.310 nan 0.000 0.513 171 Y N -0.621 119.630 120.300 -0.081 0.000 3.255 171 Y HA 0.438 4.987 4.550 -0.001 0.000 0.254 171 Y C 2.062 177.864 175.900 -0.162 0.000 0.887 171 Y CA 0.097 58.126 58.100 -0.120 0.000 1.161 171 Y CB -0.650 37.807 38.460 -0.005 0.000 1.152 171 Y HN 0.188 nan 8.280 nan 0.000 0.513 172 W N 0.307 121.726 121.300 0.198 0.000 3.211 172 W HA 0.334 4.993 4.660 -0.001 0.000 0.292 172 W C 1.193 177.761 176.519 0.082 0.000 1.268 172 W CA 0.750 58.172 57.345 0.129 0.000 1.702 172 W CB -0.120 29.436 29.460 0.159 0.000 1.092 172 W HN 0.658 nan 8.180 nan 0.000 0.643 173 G N 1.221 110.170 108.800 0.248 0.000 2.574 173 G HA2 -0.470 3.489 3.960 -0.001 0.000 0.282 173 G HA3 -0.470 3.489 3.960 -0.001 0.000 0.282 173 G C 1.148 176.132 174.900 0.140 0.000 1.257 173 G CA 1.032 46.218 45.100 0.143 0.000 0.956 173 G HN 0.448 nan 8.290 nan 0.000 0.560 174 S N -1.197 114.570 115.700 0.112 0.000 2.507 174 S HA -0.014 4.455 4.470 -0.001 0.000 0.235 174 S C 2.132 176.806 174.600 0.122 0.000 0.988 174 S CA 2.255 60.517 58.200 0.103 0.000 0.944 174 S CB -0.440 62.804 63.200 0.073 0.000 0.762 174 S HN 1.016 nan 8.310 nan 0.000 0.526 175 T N 1.722 116.376 114.554 0.166 0.000 2.788 175 T HA 0.078 4.428 4.350 -0.001 0.000 0.268 175 T C 0.715 175.499 174.700 0.140 0.000 1.044 175 T CA 0.866 63.053 62.100 0.144 0.000 1.139 175 T CB -0.259 68.774 68.868 0.275 0.000 0.867 175 T HN 0.277 nan 8.240 nan 0.000 0.454 176 V N 2.665 122.690 119.914 0.185 0.000 2.583 176 V HA 0.272 4.392 4.120 -0.001 0.000 0.287 176 V C 0.138 176.370 176.094 0.231 0.000 1.051 176 V CA -0.348 62.043 62.300 0.152 0.000 1.010 176 V CB 1.289 33.177 31.823 0.107 0.000 0.988 176 V HN 0.190 nan 8.190 nan 0.000 0.478 177 K N 3.024 123.543 120.400 0.198 0.000 2.258 177 K HA 0.368 4.687 4.320 -0.001 0.000 0.236 177 K C 0.591 177.246 176.600 0.092 0.000 1.008 177 K CA -0.939 55.451 56.287 0.171 0.000 0.869 177 K CB 0.793 33.309 32.500 0.026 0.000 1.171 177 K HN 0.438 nan 8.250 nan 0.000 0.447 178 N N 0.257 118.833 118.700 -0.208 0.000 2.550 178 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 178 N C 0.673 176.077 175.510 -0.176 0.000 1.110 178 N CA 0.770 53.580 53.050 -0.400 0.000 0.912 178 N CB 0.141 38.239 38.487 -0.648 0.000 0.968 178 N HN 0.511 nan 8.380 nan 0.000 0.448 179 S N -1.193 114.433 115.700 -0.123 0.000 2.650 179 S HA 0.196 4.665 4.470 -0.001 0.000 0.219 179 S C 0.457 175.067 174.600 0.016 0.000 0.960 179 S CA -0.141 58.009 58.200 -0.083 0.000 0.925 179 S CB -0.275 62.838 63.200 -0.145 0.000 0.775 179 S HN 0.151 nan 8.310 nan 0.000 0.525 180 M N 0.791 120.403 119.600 0.020 0.000 2.716 180 M HA 0.561 5.040 4.480 -0.001 0.000 0.307 180 M C -1.294 175.043 176.300 0.061 0.000 1.223 180 M CA -0.822 54.502 55.300 0.041 0.000 0.871 180 M CB 2.482 35.083 32.600 0.003 0.000 1.739 180 M HN -0.143 nan 8.290 nan 0.000 0.475 181 V N 0.666 120.632 119.914 0.087 0.000 2.495 181 V HA 0.430 4.549 4.120 -0.001 0.000 0.298 181 V C -0.807 175.378 176.094 0.151 0.000 1.031 181 V CA -0.784 61.571 62.300 0.091 0.000 0.871 181 V CB 1.710 33.556 31.823 0.038 0.000 0.988 181 V HN 0.954 nan 8.190 nan 0.000 0.432 182 c N 3.735 122.399 118.600 0.107 0.000 2.366 182 c HA 0.950 5.520 4.570 -0.001 0.000 0.345 182 c C 0.512 174.689 174.090 0.145 0.000 1.209 182 c CA -0.482 55.933 56.329 0.143 0.000 2.050 182 c CB 0.660 43.243 42.510 0.122 0.000 2.359 182 c HN 1.047 nan 8.230 nan 0.000 0.527 183 A N 2.090 125.052 122.820 0.235 0.000 2.488 183 A HA 0.887 5.207 4.320 -0.001 0.000 0.298 183 A C 0.077 177.728 177.584 0.113 0.000 1.044 183 A CA 0.501 52.600 52.037 0.105 0.000 0.693 183 A CB 0.881 19.864 19.000 -0.027 0.000 1.272 183 A HN 2.405 nan 8.150 nan 0.000 0.402 184 G N 1.073 109.877 108.800 0.007 0.000 2.545 184 G HA2 0.425 4.384 3.960 -0.001 0.000 0.240 184 G HA3 0.425 4.384 3.960 -0.001 0.000 0.240 184 G C 1.410 176.349 174.900 0.065 0.000 1.172 184 G CA 1.395 46.498 45.100 0.005 0.000 0.949 184 G HN 2.871 nan 8.290 nan 0.000 0.574 185 G N -0.350 108.495 108.800 0.075 0.000 2.136 185 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.242 185 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.242 185 G C 0.758 175.673 174.900 0.025 0.000 0.989 185 G CA 1.434 46.575 45.100 0.070 0.000 0.682 185 G HN 2.212 nan 8.290 nan 0.000 0.522 186 D N -0.118 120.293 120.400 0.017 0.000 2.349 186 D HA 0.337 4.977 4.640 -0.001 0.000 0.224 186 D C 1.763 178.062 176.300 -0.003 0.000 1.029 186 D CA 0.702 54.708 54.000 0.009 0.000 0.879 186 D CB -0.586 40.224 40.800 0.016 0.000 0.906 186 D HN 1.630 nan 8.370 nan 0.000 0.528 187 G N 0.954 109.749 108.800 -0.008 0.000 2.132 187 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.228 187 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.228 187 G C 0.069 174.970 174.900 0.001 0.000 1.000 187 G CA -0.153 44.938 45.100 -0.014 0.000 0.693 187 G HN 0.445 nan 8.290 nan 0.000 0.515 188 R N 0.206 120.724 120.500 0.031 0.000 2.466 188 R HA 0.182 4.522 4.340 -0.001 0.000 0.272 188 R C 0.875 177.197 176.300 0.036 0.000 0.924 188 R CA 1.721 57.843 56.100 0.036 0.000 1.107 188 R CB -0.019 30.303 30.300 0.036 0.000 0.853 188 R HN 1.244 nan 8.270 nan 0.000 0.430 189 S N 0.114 115.841 115.700 0.044 0.000 2.643 189 S HA 0.490 4.959 4.470 -0.001 0.000 0.266 189 S C -0.211 174.420 174.600 0.051 0.000 1.130 189 S CA -0.780 57.451 58.200 0.051 0.000 0.817 189 S CB 1.067 64.296 63.200 0.047 0.000 1.107 189 S HN 0.706 nan 8.310 nan 0.000 0.471 190 G N -0.810 108.013 108.800 0.040 0.000 2.616 190 G HA2 0.578 4.538 3.960 -0.001 0.000 0.268 190 G HA3 0.578 4.538 3.960 -0.001 0.000 0.268 190 G C -0.255 174.663 174.900 0.031 0.000 1.213 190 G CA -0.134 44.980 45.100 0.023 0.000 0.926 190 G HN 1.225 nan 8.290 nan 0.000 0.523 191 c N -1.792 116.837 118.600 0.047 0.000 3.320 191 c HA 0.518 5.088 4.570 -0.001 0.000 0.335 191 c C -0.750 173.393 174.090 0.089 0.000 1.430 191 c CA -0.725 55.643 56.329 0.065 0.000 1.271 191 c CB 1.054 43.603 42.510 0.065 0.000 1.609 191 c HN 0.809 nan 8.230 nan 0.000 0.457 192 Q N 0.781 120.640 119.800 0.099 0.000 2.304 192 Q HA 0.417 4.757 4.340 -0.001 0.000 0.301 192 Q C 1.034 177.133 176.000 0.166 0.000 1.063 192 Q CA 2.159 58.037 55.803 0.125 0.000 0.947 192 Q CB 0.210 29.015 28.738 0.113 0.000 1.201 192 Q HN 1.533 nan 8.270 nan 0.000 0.389 193 G N 2.354 111.276 108.800 0.203 0.000 2.234 193 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.235 193 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.235 193 G C 0.554 175.663 174.900 0.349 0.000 0.997 193 G CA 0.182 45.461 45.100 0.299 0.000 0.623 193 G HN 0.624 nan 8.290 nan 0.000 0.514 194 D N 0.934 121.468 120.400 0.224 0.000 2.305 194 D HA 0.193 4.832 4.640 -0.001 0.000 0.206 194 D C 1.494 177.878 176.300 0.139 0.000 0.974 194 D CA 0.769 54.878 54.000 0.181 0.000 0.871 194 D CB 0.041 40.903 40.800 0.103 0.000 0.947 194 D HN 0.366 nan 8.370 nan 0.000 0.516 195 S N -0.596 115.185 115.700 0.134 0.000 2.554 195 S HA 0.259 4.729 4.470 -0.001 0.000 0.290 195 S C 1.582 176.184 174.600 0.004 0.000 1.309 195 S CA 0.930 59.188 58.200 0.097 0.000 1.047 195 S CB 0.873 64.222 63.200 0.248 0.000 0.828 195 S HN 0.485 nan 8.310 nan 0.000 0.509 196 G N 1.811 110.574 108.800 -0.062 0.000 2.299 196 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.237 196 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.237 196 G C 0.471 175.375 174.900 0.006 0.000 1.027 196 G CA 0.116 45.169 45.100 -0.078 0.000 0.619 196 G HN 1.148 nan 8.290 nan 0.000 0.513 197 G N 1.246 110.078 108.800 0.053 0.000 2.621 197 G HA2 0.599 4.558 3.960 -0.001 0.000 0.271 197 G HA3 0.599 4.558 3.960 -0.001 0.000 0.271 197 G C -1.857 173.050 174.900 0.012 0.000 1.236 197 G CA -0.140 44.995 45.100 0.058 0.000 0.958 197 G HN 0.428 nan 8.290 nan 0.000 0.512 198 P HA 0.271 nan 4.420 nan 0.000 0.277 198 P C -1.034 176.046 177.300 -0.366 0.000 1.240 198 P CA -0.502 62.424 63.100 -0.290 0.000 0.798 198 P CB 1.797 33.142 31.700 -0.592 0.000 0.979 199 L N 3.424 124.405 121.223 -0.403 0.000 2.316 199 L HA 0.386 4.726 4.340 -0.001 0.000 0.280 199 L C -0.746 175.919 176.870 -0.342 0.000 1.006 199 L CA -0.556 53.995 54.840 -0.483 0.000 0.836 199 L CB 0.265 41.789 42.059 -0.890 0.000 1.221 199 L HN 0.320 nan 8.230 nan 0.000 0.418 200 H N 3.618 122.635 119.070 -0.087 0.000 2.552 200 H HA 0.542 5.098 4.556 -0.001 0.000 0.311 200 H C -0.589 174.908 175.328 0.283 0.000 1.071 200 H CA -0.297 55.837 56.048 0.142 0.000 1.307 200 H CB 0.901 30.733 29.762 0.117 0.000 1.416 200 H HN 0.579 nan 8.280 nan 0.000 0.464 201 c N 3.773 122.587 118.600 0.357 0.000 2.455 201 c HA 0.283 4.852 4.570 -0.001 0.000 0.320 201 c C -0.123 173.969 174.090 0.003 0.000 1.226 201 c CA -0.997 55.404 56.329 0.119 0.000 1.569 201 c CB 0.714 43.061 42.510 -0.272 0.000 2.200 201 c HN 0.709 nan 8.230 nan 0.000 0.491 202 L N 4.517 125.621 121.223 -0.197 0.000 2.325 202 L HA 0.617 4.956 4.340 -0.001 0.000 0.284 202 L C -0.550 176.181 176.870 -0.232 0.000 1.089 202 L CA 0.715 55.255 54.840 -0.501 0.000 0.836 202 L CB 0.260 41.939 42.059 -0.634 0.000 1.184 202 L HN 0.548 nan 8.230 nan 0.000 0.444 203 V N 5.472 125.296 119.914 -0.150 0.000 2.569 203 V HA 0.405 4.524 4.120 -0.001 0.000 0.301 203 V C -0.073 175.998 176.094 -0.039 0.000 1.044 203 V CA -0.968 61.294 62.300 -0.065 0.000 0.874 203 V CB 1.566 33.396 31.823 0.011 0.000 1.002 203 V HN 0.800 nan 8.190 nan 0.000 0.424 204 N N 3.727 122.405 118.700 -0.036 0.000 2.727 204 N HA -0.225 4.515 4.740 -0.001 0.000 0.249 204 N C 1.224 176.715 175.510 -0.031 0.000 1.048 204 N CA 1.612 54.648 53.050 -0.023 0.000 0.714 204 N CB -0.969 37.516 38.487 -0.003 0.000 0.959 204 N HN 1.638 nan 8.380 nan 0.000 0.544 205 G N -0.906 107.857 108.800 -0.061 0.000 2.205 205 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.261 205 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.261 205 G C -0.169 174.694 174.900 -0.062 0.000 0.980 205 G CA 0.809 45.872 45.100 -0.061 0.000 0.632 205 G HN 0.683 nan 8.290 nan 0.000 0.533 206 Q N -0.491 119.273 119.800 -0.060 0.000 2.353 206 Q HA 0.615 4.954 4.340 -0.001 0.000 0.268 206 Q C -0.928 175.062 176.000 -0.017 0.000 1.045 206 Q CA -1.036 54.770 55.803 0.006 0.000 0.811 206 Q CB 1.159 29.924 28.738 0.045 0.000 1.305 206 Q HN 0.238 nan 8.270 nan 0.000 0.447 207 Y N 1.067 121.445 120.300 0.129 0.000 2.377 207 Y HA 0.444 4.994 4.550 -0.001 0.000 0.330 207 Y C 0.281 176.321 175.900 0.235 0.000 1.108 207 Y CA 0.304 58.535 58.100 0.218 0.000 1.308 207 Y CB 1.422 40.055 38.460 0.288 0.000 1.216 207 Y HN 0.644 nan 8.280 nan 0.000 0.518 208 A N 2.438 125.496 122.820 0.396 0.000 2.413 208 A HA 0.705 5.025 4.320 -0.001 0.000 0.307 208 A C -1.384 176.417 177.584 0.362 0.000 1.087 208 A CA -0.821 51.413 52.037 0.329 0.000 0.750 208 A CB 1.036 20.185 19.000 0.248 0.000 1.296 208 A HN 0.461 nan 8.150 nan 0.000 0.423 209 V N 2.629 122.658 119.914 0.192 0.000 2.338 209 V HA 0.125 4.244 4.120 -0.001 0.000 0.255 209 V C 0.609 176.711 176.094 0.013 0.000 1.082 209 V CA 0.363 62.710 62.300 0.078 0.000 0.951 209 V CB -0.504 31.330 31.823 0.018 0.000 1.102 209 V HN 1.005 nan 8.190 nan 0.000 0.489 210 H N 2.491 121.527 119.070 -0.056 0.000 2.562 210 H HA 0.382 4.938 4.556 -0.001 0.000 0.267 210 H C 1.134 176.412 175.328 -0.084 0.000 0.959 210 H CA 0.848 56.861 56.048 -0.058 0.000 1.204 210 H CB 0.772 30.489 29.762 -0.076 0.000 1.430 210 H HN 0.711 nan 8.280 nan 0.000 0.545 211 G N -0.581 108.189 108.800 -0.049 0.000 2.612 211 G HA2 0.492 4.452 3.960 -0.001 0.000 0.298 211 G HA3 0.492 4.452 3.960 -0.001 0.000 0.298 211 G C -1.516 173.415 174.900 0.052 0.000 1.336 211 G CA -0.506 44.577 45.100 -0.027 0.000 0.953 211 G HN 0.005 nan 8.290 nan 0.000 0.482 212 V N 1.335 121.332 119.914 0.138 0.000 2.334 212 V HA 0.329 4.449 4.120 -0.001 0.000 0.281 212 V C 0.469 176.659 176.094 0.160 0.000 1.016 212 V CA -0.643 61.716 62.300 0.098 0.000 0.832 212 V CB 1.215 33.027 31.823 -0.018 0.000 0.999 212 V HN 0.817 nan 8.190 nan 0.000 0.439 213 T N 3.555 118.220 114.554 0.185 0.000 2.871 213 T HA 0.051 4.400 4.350 -0.001 0.000 0.296 213 T C 1.036 175.670 174.700 -0.110 0.000 0.998 213 T CA 0.899 62.947 62.100 -0.087 0.000 1.162 213 T CB 0.946 69.791 68.868 -0.039 0.000 0.947 213 T HN 0.825 nan 8.240 nan 0.000 0.536 214 S N 2.303 117.857 115.700 -0.243 0.000 3.039 214 S HA 0.459 4.928 4.470 -0.001 0.000 0.251 214 S C -0.200 174.466 174.600 0.111 0.000 1.064 214 S CA -0.402 57.823 58.200 0.041 0.000 0.822 214 S CB 0.243 63.451 63.200 0.013 0.000 0.802 214 S HN 0.684 nan 8.310 nan 0.000 0.519 215 F N 0.183 119.999 119.950 -0.223 0.000 2.713 215 F HA 0.737 5.263 4.527 -0.001 0.000 0.311 215 F C -0.194 175.513 175.800 -0.155 0.000 1.141 215 F CA -0.637 57.248 58.000 -0.192 0.000 0.939 215 F CB 1.164 40.038 39.000 -0.210 0.000 1.325 215 F HN 0.043 nan 8.300 nan 0.000 0.453 216 V N -0.313 119.749 119.914 0.248 0.000 5.945 216 V HA 0.583 4.703 4.120 -0.001 0.000 0.105 216 V C 0.883 177.309 176.094 0.552 0.000 1.019 216 V CA -0.371 62.126 62.300 0.328 0.000 1.291 216 V CB 0.501 32.427 31.823 0.170 0.000 2.431 216 V HN 0.829 nan 8.190 nan 0.000 0.328 217 R N -0.531 120.056 120.500 0.145 0.000 2.254 217 R HA 0.483 4.822 4.340 -0.001 0.000 0.193 217 R C 2.131 178.454 176.300 0.038 0.000 0.929 217 R CA 0.275 56.420 56.100 0.075 0.000 1.038 217 R CB 0.145 30.475 30.300 0.051 0.000 1.009 217 R HN 0.495 nan 8.270 nan 0.000 0.512 218 L N 0.101 121.332 121.223 0.014 0.000 2.141 218 L HA 0.011 4.350 4.340 -0.001 0.000 0.209 218 L C 0.932 177.804 176.870 0.003 0.000 1.094 218 L CA 1.064 55.898 54.840 -0.010 0.000 0.763 218 L CB -0.048 41.982 42.059 -0.049 0.000 0.908 218 L HN 0.346 nan 8.230 nan 0.000 0.437 219 G N -3.157 105.656 108.800 0.023 0.000 2.320 219 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.297 219 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.297 219 G C -0.662 174.266 174.900 0.048 0.000 1.344 219 G CA -0.430 44.688 45.100 0.030 0.000 0.851 219 G HN -0.170 nan 8.290 nan 0.000 0.567 220 c N 0.312 118.940 118.600 0.047 0.000 2.477 220 c HA 0.527 5.096 4.570 -0.001 0.000 0.321 220 c C 0.572 174.690 174.090 0.046 0.000 1.369 220 c CA 0.391 56.753 56.329 0.056 0.000 1.607 220 c CB -2.468 40.073 42.510 0.052 0.000 1.632 220 c HN 1.007 nan 8.230 nan 0.000 0.597 221 V N -0.523 119.380 119.914 -0.019 0.000 2.460 221 V HA -0.025 4.094 4.120 -0.001 0.000 0.253 221 V C -0.038 175.999 176.094 -0.096 0.000 1.873 221 V CA -0.560 61.702 62.300 -0.064 0.000 0.720 221 V CB -0.452 31.318 31.823 -0.090 0.000 1.278 221 V HN 0.314 nan 8.190 nan 0.000 0.521 222 T N 6.111 120.602 114.554 -0.105 0.000 2.871 222 T HA 0.338 4.687 4.350 -0.001 0.000 0.296 222 T C 0.985 175.545 174.700 -0.233 0.000 0.998 222 T CA 0.928 62.951 62.100 -0.130 0.000 1.162 222 T CB 0.093 68.895 68.868 -0.111 0.000 0.947 222 T HN 0.853 nan 8.240 nan 0.000 0.536 223 R N 0.444 120.777 120.500 -0.278 0.000 3.936 223 R HA -0.122 4.218 4.340 -0.001 0.000 0.366 223 R C -0.373 175.648 176.300 -0.464 0.000 1.158 223 R CA 0.709 56.465 56.100 -0.573 0.000 0.969 223 R CB -0.763 29.022 30.300 -0.857 0.000 1.504 223 R HN 0.368 nan 8.270 nan 0.000 0.538 224 K N 0.499 120.728 120.400 -0.284 0.000 2.762 224 K HA 0.261 4.580 4.320 -0.001 0.000 0.180 224 K C -2.457 174.219 176.600 0.127 0.000 1.067 224 K CA -1.704 54.354 56.287 -0.381 0.000 0.973 224 K CB 1.427 33.618 32.500 -0.513 0.000 1.290 224 K HN 0.045 nan 8.250 nan 0.000 0.604 225 P HA -0.003 nan 4.420 nan 0.000 0.270 225 P C -0.107 177.401 177.300 0.347 0.000 1.223 225 P CA -0.011 63.276 63.100 0.311 0.000 0.785 225 P CB 0.435 32.318 31.700 0.305 0.000 0.923 226 T N 0.779 115.418 114.554 0.141 0.000 2.940 226 T HA 0.193 4.543 4.350 -0.001 0.000 0.309 226 T C 0.292 174.783 174.700 -0.349 0.000 1.056 226 T CA -0.001 62.024 62.100 -0.124 0.000 1.137 226 T CB 0.063 68.814 68.868 -0.195 0.000 0.976 226 T HN 0.112 nan 8.240 nan 0.000 0.547 227 V N 3.843 123.262 119.914 -0.824 0.000 2.513 227 V HA 0.624 4.743 4.120 -0.001 0.000 0.299 227 V C -0.731 174.752 176.094 -1.019 0.000 1.035 227 V CA -0.769 60.954 62.300 -0.962 0.000 0.889 227 V CB 1.143 31.866 31.823 -1.833 0.000 0.988 227 V HN 0.726 nan 8.190 nan 0.000 0.440 228 F N 0.447 120.193 119.950 -0.340 0.000 2.563 228 F HA 0.519 5.045 4.527 -0.001 0.000 0.316 228 F C 0.701 176.417 175.800 -0.140 0.000 1.076 228 F CA -0.790 57.093 58.000 -0.196 0.000 0.921 228 F CB 1.797 40.722 39.000 -0.125 0.000 1.209 228 F HN 0.316 nan 8.300 nan 0.000 0.462 229 T N 1.606 116.198 114.554 0.064 0.000 2.916 229 T HA 0.111 4.461 4.350 -0.001 0.000 0.303 229 T C 0.227 174.981 174.700 0.090 0.000 1.025 229 T CA -0.281 61.832 62.100 0.022 0.000 1.142 229 T CB 0.212 69.006 68.868 -0.125 0.000 0.947 229 T HN 0.480 nan 8.240 nan 0.000 0.544 230 R N 3.576 124.158 120.500 0.137 0.000 2.248 230 R HA 0.212 4.551 4.340 -0.001 0.000 0.337 230 R C 1.008 177.426 176.300 0.196 0.000 1.085 230 R CA -0.272 55.908 56.100 0.133 0.000 0.934 230 R CB -0.151 30.203 30.300 0.089 0.000 1.034 230 R HN 0.523 nan 8.270 nan 0.000 0.465 231 V N 3.051 123.034 119.914 0.116 0.000 2.332 231 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 231 V C 2.178 178.347 176.094 0.125 0.000 1.055 231 V CA 2.362 64.734 62.300 0.120 0.000 1.038 231 V CB -0.450 31.383 31.823 0.017 0.000 0.651 231 V HN 0.948 nan 8.190 nan 0.000 0.450 232 S N 0.665 116.380 115.700 0.024 0.000 2.507 232 S HA -0.015 4.454 4.470 -0.001 0.000 0.235 232 S C 1.804 176.400 174.600 -0.007 0.000 0.988 232 S CA 1.052 59.245 58.200 -0.011 0.000 0.944 232 S CB -0.289 62.879 63.200 -0.053 0.000 0.762 232 S HN 0.581 nan 8.310 nan 0.000 0.526 233 A N -0.171 122.642 122.820 -0.012 0.000 2.169 233 A HA 0.326 4.646 4.320 -0.001 0.000 0.212 233 A C 1.085 178.438 177.584 -0.384 0.000 1.153 233 A CA 0.270 52.175 52.037 -0.221 0.000 0.756 233 A CB -0.435 18.354 19.000 -0.351 0.000 0.813 233 A HN 0.653 nan 8.150 nan 0.000 0.471 234 Y N -0.984 119.348 120.300 0.054 0.000 2.660 234 Y HA 0.253 4.803 4.550 -0.001 0.000 0.254 234 Y C 1.512 177.528 175.900 0.194 0.000 1.176 234 Y CA -0.875 57.319 58.100 0.157 0.000 1.195 234 Y CB 0.310 38.874 38.460 0.175 0.000 1.190 234 Y HN 0.124 nan 8.280 nan 0.000 0.535 235 I N 0.080 120.756 120.570 0.177 0.000 2.163 235 I HA -0.312 3.858 4.170 -0.001 0.000 0.243 235 I C 2.432 178.606 176.117 0.096 0.000 1.085 235 I CA 2.009 63.377 61.300 0.112 0.000 1.347 235 I CB -1.346 36.678 38.000 0.040 0.000 1.044 235 I HN 0.295 nan 8.210 nan 0.000 0.408 236 S N -0.530 115.228 115.700 0.097 0.000 2.406 236 S HA -0.219 4.250 4.470 -0.001 0.000 0.228 236 S C 1.886 176.545 174.600 0.098 0.000 1.020 236 S CA 0.521 58.759 58.200 0.063 0.000 0.965 236 S CB -1.066 62.160 63.200 0.043 0.000 0.798 236 S HN 0.573 nan 8.310 nan 0.000 0.488 237 W N 2.511 123.837 121.300 0.043 0.000 2.333 237 W HA -0.048 4.611 4.660 -0.001 0.000 0.316 237 W C 1.786 178.304 176.519 -0.001 0.000 1.215 237 W CA 1.433 58.816 57.345 0.064 0.000 1.278 237 W CB -0.586 29.023 29.460 0.249 0.000 1.154 237 W HN 0.238 nan 8.180 nan 0.000 0.486 238 I N 1.034 121.641 120.570 0.062 0.000 2.118 238 I HA -0.437 3.732 4.170 -0.001 0.000 0.241 238 I C 2.210 178.093 176.117 -0.390 0.000 1.070 238 I CA 1.887 63.033 61.300 -0.256 0.000 1.327 238 I CB -0.884 37.110 38.000 -0.009 0.000 1.034 238 I HN 0.074 nan 8.210 nan 0.000 0.405 239 N N 1.025 119.593 118.700 -0.220 0.000 2.120 239 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 239 N C 1.501 176.849 175.510 -0.269 0.000 1.024 239 N CA 1.461 54.378 53.050 -0.221 0.000 0.852 239 N CB -0.734 37.682 38.487 -0.118 0.000 1.003 239 N HN 0.481 nan 8.380 nan 0.000 0.424 240 N N 0.007 118.546 118.700 -0.267 0.000 2.084 240 N HA -0.097 4.642 4.740 -0.001 0.000 0.190 240 N C 1.685 176.970 175.510 -0.374 0.000 1.030 240 N CA 0.918 53.811 53.050 -0.263 0.000 0.849 240 N CB 0.056 38.416 38.487 -0.211 0.000 1.012 240 N HN -0.037 nan 8.380 nan 0.000 0.423 241 V N 1.692 121.235 119.914 -0.618 0.000 2.261 241 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 241 V C 2.130 177.865 176.094 -0.599 0.000 1.047 241 V CA 1.483 63.385 62.300 -0.664 0.000 1.015 241 V CB -0.463 30.748 31.823 -1.021 0.000 0.642 241 V HN 0.295 nan 8.190 nan 0.000 0.446 242 I N 0.474 120.589 120.570 -0.759 0.000 2.208 242 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 242 I C 2.606 178.553 176.117 -0.283 0.000 1.097 242 I CA 1.634 62.472 61.300 -0.769 0.000 1.363 242 I CB -0.541 36.990 38.000 -0.783 0.000 1.051 242 I HN 0.301 nan 8.210 nan 0.000 0.413 243 A N 0.245 122.927 122.820 -0.229 0.000 1.969 243 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 243 A C 2.292 179.834 177.584 -0.070 0.000 1.169 243 A CA 1.816 53.785 52.037 -0.113 0.000 0.635 243 A CB -0.544 18.388 19.000 -0.112 0.000 0.810 243 A HN 0.519 nan 8.150 nan 0.000 0.445 244 S N -1.003 114.640 115.700 -0.095 0.000 2.577 244 S HA 0.199 4.669 4.470 -0.001 0.000 0.219 244 S C 0.420 175.025 174.600 0.008 0.000 0.962 244 S CA -0.556 57.615 58.200 -0.048 0.000 0.921 244 S CB -0.159 62.996 63.200 -0.075 0.000 0.789 244 S HN 0.498 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.742 118.700 0.069 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.167 53.050 0.196 0.000 0.885 245 N CB 0.000 38.713 38.487 0.377 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667