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 1ona_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 D N 1.298 121.690 120.400 -0.013 0.000 2.358 2 D HA 0.517 5.152 4.640 -0.008 0.000 0.244 2 D C -0.472 175.838 176.300 0.017 0.000 1.163 2 D CA 0.606 54.596 54.000 -0.017 0.000 0.945 2 D CB 0.811 41.566 40.800 -0.075 0.000 1.152 2 D HN 0.369 nan 8.370 nan 0.000 0.451 3 T N 1.564 116.138 114.554 0.033 0.000 2.758 3 T HA 0.444 4.789 4.350 -0.008 0.000 0.285 3 T C 0.013 174.751 174.700 0.063 0.000 0.981 3 T CA -0.599 61.544 62.100 0.071 0.000 0.965 3 T CB 0.607 69.529 68.868 0.090 0.000 0.927 3 T HN 0.110 nan 8.240 nan 0.000 0.448 4 I N 3.642 124.267 120.570 0.093 0.000 2.465 4 I HA 0.483 4.648 4.170 -0.008 0.000 0.291 4 I C -0.505 175.714 176.117 0.169 0.000 1.014 4 I CA -0.939 60.401 61.300 0.068 0.000 1.093 4 I CB 1.960 39.866 38.000 -0.156 0.000 1.267 4 I HN 0.318 nan 8.210 nan 0.000 0.431 5 V N 5.264 125.264 119.914 0.142 0.000 2.483 5 V HA 0.847 4.962 4.120 -0.008 0.000 0.297 5 V C -0.027 176.168 176.094 0.168 0.000 1.027 5 V CA -0.358 62.043 62.300 0.169 0.000 0.855 5 V CB 1.708 33.619 31.823 0.146 0.000 0.995 5 V HN 0.932 nan 8.190 nan 0.000 0.424 6 A N 4.342 127.290 122.820 0.212 0.000 2.594 6 A HA 0.919 5.234 4.320 -0.008 0.000 0.291 6 A C -1.477 176.255 177.584 0.247 0.000 1.105 6 A CA -0.599 51.566 52.037 0.214 0.000 0.694 6 A CB 2.274 21.375 19.000 0.169 0.000 1.291 6 A HN 0.581 nan 8.150 nan 0.000 0.410 7 V N 2.271 122.357 119.914 0.286 0.000 2.350 7 V HA 0.383 4.498 4.120 -0.008 0.000 0.285 7 V C -0.148 176.045 176.094 0.166 0.000 1.014 7 V CA -0.322 62.124 62.300 0.243 0.000 0.831 7 V CB 1.009 33.021 31.823 0.315 0.000 1.000 7 V HN 0.983 nan 8.190 nan 0.000 0.433 8 E N 5.354 125.610 120.200 0.093 0.000 2.214 8 E HA 0.681 5.027 4.350 -0.008 0.000 0.274 8 E C -1.390 175.154 176.600 -0.095 0.000 0.977 8 E CA -0.974 55.441 56.400 0.024 0.000 0.827 8 E CB 1.927 31.655 29.700 0.048 0.000 1.130 8 E HN 0.347 nan 8.360 nan 0.000 0.394 9 L N 2.854 123.979 121.223 -0.163 0.000 2.387 9 L HA 0.226 4.562 4.340 -0.008 0.000 0.259 9 L C -0.746 176.117 176.870 -0.011 0.000 1.050 9 L CA -0.350 54.268 54.840 -0.371 0.000 0.922 9 L CB 0.904 42.558 42.059 -0.674 0.000 1.280 9 L HN 0.616 nan 8.230 nan 0.000 0.449 10 D N 0.870 121.250 120.400 -0.033 0.000 2.393 10 D HA 0.084 4.719 4.640 -0.008 0.000 0.232 10 D C 1.367 177.768 176.300 0.169 0.000 1.192 10 D CA 0.129 54.105 54.000 -0.041 0.000 0.882 10 D CB 1.188 41.701 40.800 -0.479 0.000 1.038 10 D HN 0.595 nan 8.370 nan 0.000 0.499 11 T N 1.163 115.891 114.554 0.291 0.000 2.995 11 T HA -0.096 4.249 4.350 -0.008 0.000 0.269 11 T C 0.741 175.611 174.700 0.283 0.000 1.091 11 T CA 0.485 62.741 62.100 0.260 0.000 1.128 11 T CB -0.109 68.897 68.868 0.230 0.000 0.891 11 T HN 0.342 nan 8.240 nan 0.000 0.492 12 Y N 3.528 123.912 120.300 0.139 0.000 2.326 12 Y HA 0.462 5.007 4.550 -0.008 0.000 0.331 12 Y C -2.827 173.146 175.900 0.121 0.000 0.962 12 Y CA -3.203 54.967 58.100 0.116 0.000 1.167 12 Y CB 1.965 40.460 38.460 0.058 0.000 1.148 12 Y HN -0.048 nan 8.280 nan 0.000 0.463 13 P HA 0.154 nan 4.420 nan 0.000 0.276 13 P C -1.357 175.771 177.300 -0.287 0.000 1.253 13 P CA -0.088 62.914 63.100 -0.163 0.000 0.766 13 P CB 0.677 32.265 31.700 -0.186 0.000 0.845 14 N N 1.733 120.406 118.700 -0.045 0.000 3.091 14 N HA 0.122 4.857 4.740 -0.008 0.000 0.255 14 N C 1.023 176.511 175.510 -0.037 0.000 1.204 14 N CA -0.282 52.774 53.050 0.010 0.000 0.990 14 N CB 0.123 38.677 38.487 0.112 0.000 1.260 14 N HN 0.230 nan 8.380 nan 0.000 0.502 15 T N -0.838 113.664 114.554 -0.087 0.000 2.822 15 T HA -0.217 4.128 4.350 -0.008 0.000 0.270 15 T C 1.393 176.060 174.700 -0.056 0.000 1.064 15 T CA 1.547 63.591 62.100 -0.093 0.000 1.131 15 T CB -0.175 68.634 68.868 -0.099 0.000 0.858 15 T HN 0.568 nan 8.240 nan 0.000 0.483 16 D N 2.249 122.632 120.400 -0.028 0.000 2.219 16 D HA -0.093 4.542 4.640 -0.008 0.000 0.205 16 D C 1.571 177.861 176.300 -0.017 0.000 0.970 16 D CA 0.577 54.568 54.000 -0.015 0.000 0.851 16 D CB -0.644 40.158 40.800 0.003 0.000 0.943 16 D HN 0.670 nan 8.370 nan 0.000 0.488 17 I N -4.654 115.907 120.570 -0.014 0.000 3.856 17 I HA 0.629 4.795 4.170 -0.008 0.000 0.333 17 I C 1.058 177.152 176.117 -0.039 0.000 1.525 17 I CA -0.215 61.073 61.300 -0.020 0.000 1.173 17 I CB 0.428 38.425 38.000 -0.006 0.000 1.175 17 I HN 0.041 nan 8.210 nan 0.000 0.424 18 G N 0.572 109.340 108.800 -0.054 0.000 2.157 18 G HA2 -0.234 3.722 3.960 -0.008 0.000 0.239 18 G HA3 -0.234 3.722 3.960 -0.008 0.000 0.239 18 G C -0.357 174.475 174.900 -0.114 0.000 0.982 18 G CA 0.001 45.055 45.100 -0.076 0.000 0.650 18 G HN 0.499 nan 8.290 nan 0.000 0.527 19 D N 1.733 122.062 120.400 -0.119 0.000 2.304 19 D HA 0.483 5.118 4.640 -0.008 0.000 0.247 19 D C -1.256 174.830 176.300 -0.356 0.000 1.089 19 D CA -1.137 52.730 54.000 -0.222 0.000 0.910 19 D CB 1.418 42.174 40.800 -0.074 0.000 1.199 19 D HN 0.202 nan 8.370 nan 0.000 0.426 20 P HA 0.062 nan 4.420 nan 0.000 0.274 20 P C -0.278 176.604 177.300 -0.697 0.000 1.260 20 P CA -0.412 62.267 63.100 -0.703 0.000 0.793 20 P CB 0.517 31.602 31.700 -1.025 0.000 1.048 21 S N -0.384 114.933 115.700 -0.639 0.000 2.942 21 S HA 0.157 4.622 4.470 -0.008 0.000 0.244 21 S C -0.127 174.361 174.600 -0.186 0.000 1.011 21 S CA 0.017 58.023 58.200 -0.324 0.000 1.102 21 S CB -1.557 61.577 63.200 -0.110 0.000 0.812 21 S HN 0.491 nan 8.310 nan 0.000 0.486 22 Y N -3.847 116.469 120.300 0.025 0.000 2.702 22 Y HA 0.568 5.113 4.550 -0.008 0.000 0.336 22 Y C -3.679 172.358 175.900 0.229 0.000 1.203 22 Y CA -3.465 54.682 58.100 0.079 0.000 1.072 22 Y CB -0.264 38.231 38.460 0.059 0.000 1.327 22 Y HN -0.234 nan 8.280 nan 0.000 0.456 23 P HA 0.166 nan 4.420 nan 0.000 0.266 23 P C -0.775 176.933 177.300 0.679 0.000 1.195 23 P CA 0.875 64.221 63.100 0.410 0.000 0.768 23 P CB 0.238 32.011 31.700 0.123 0.000 0.838 24 H N 1.232 120.620 119.070 0.529 0.000 2.990 24 H HA 0.584 5.135 4.556 -0.008 0.000 0.336 24 H C -0.826 174.731 175.328 0.382 0.000 1.306 24 H CA -1.129 55.222 56.048 0.504 0.000 1.118 24 H CB 0.695 30.680 29.762 0.371 0.000 1.856 24 H HN 0.286 nan 8.280 nan 0.000 0.538 25 I N -0.895 119.826 120.570 0.253 0.000 2.603 25 I HA 0.901 5.066 4.170 -0.008 0.000 0.300 25 I C -0.219 175.978 176.117 0.133 0.000 1.017 25 I CA -0.860 60.440 61.300 -0.001 0.000 1.098 25 I CB 2.212 40.112 38.000 -0.166 0.000 1.279 25 I HN 0.809 nan 8.210 nan 0.000 0.437 26 G N 4.724 113.579 108.800 0.092 0.000 2.682 26 G HA2 0.674 4.629 3.960 -0.008 0.000 0.290 26 G HA3 0.674 4.629 3.960 -0.008 0.000 0.290 26 G C -1.576 173.382 174.900 0.096 0.000 1.425 26 G CA -0.833 44.344 45.100 0.128 0.000 0.807 26 G HN 0.628 nan 8.290 nan 0.000 0.482 27 I N 1.469 122.076 120.570 0.062 0.000 2.382 27 I HA 0.267 4.432 4.170 -0.008 0.000 0.285 27 I C -1.198 174.908 176.117 -0.018 0.000 1.007 27 I CA -0.753 60.582 61.300 0.059 0.000 1.142 27 I CB 1.877 39.926 38.000 0.082 0.000 1.289 27 I HN 0.208 nan 8.210 nan 0.000 0.453 28 D N 7.861 128.300 120.400 0.065 0.000 2.280 28 D HA 0.400 5.036 4.640 -0.008 0.000 0.236 28 D C -0.247 176.110 176.300 0.095 0.000 1.082 28 D CA -0.187 53.843 54.000 0.051 0.000 0.834 28 D CB 2.305 43.213 40.800 0.179 0.000 1.100 28 D HN 0.174 nan 8.370 nan 0.000 0.486 29 I N 2.415 122.993 120.570 0.013 0.000 2.428 29 I HA 0.108 4.273 4.170 -0.008 0.000 0.279 29 I C 0.542 176.697 176.117 0.064 0.000 1.040 29 I CA -0.586 60.761 61.300 0.078 0.000 1.171 29 I CB 0.552 38.600 38.000 0.081 0.000 1.312 29 I HN 0.421 nan 8.210 nan 0.000 0.470 30 K N 1.943 122.443 120.400 0.167 0.000 3.069 30 K HA -0.198 4.118 4.320 -0.008 0.000 0.267 30 K C 0.116 176.699 176.600 -0.029 0.000 1.082 30 K CA 0.789 57.187 56.287 0.185 0.000 0.782 30 K CB -0.980 31.590 32.500 0.117 0.000 1.230 30 K HN 0.609 nan 8.250 nan 0.000 0.488 31 S N -0.865 114.613 115.700 -0.369 0.000 2.556 31 S HA 0.260 4.725 4.470 -0.008 0.000 0.280 31 S C 0.108 173.985 174.600 -1.204 0.000 1.141 31 S CA -0.388 57.349 58.200 -0.771 0.000 0.883 31 S CB 2.123 65.115 63.200 -0.346 0.000 1.103 31 S HN 0.160 nan 8.310 nan 0.000 0.453 32 V N 4.440 123.503 119.914 -1.418 0.000 3.141 32 V HA 0.244 4.359 4.120 -0.008 0.000 0.265 32 V C 0.905 176.823 176.094 -0.293 0.000 1.126 32 V CA 1.173 63.012 62.300 -0.768 0.000 1.141 32 V CB -0.515 31.103 31.823 -0.342 0.000 0.743 32 V HN 0.712 nan 8.190 nan 0.000 0.492 33 R N 1.560 121.886 120.500 -0.289 0.000 2.419 33 R HA 0.273 4.608 4.340 -0.008 0.000 0.305 33 R C 0.452 176.666 176.300 -0.143 0.000 1.242 33 R CA -0.065 55.941 56.100 -0.156 0.000 1.105 33 R CB 0.407 30.623 30.300 -0.140 0.000 1.116 33 R HN 0.346 nan 8.270 nan 0.000 0.523 34 S N 2.934 118.585 115.700 -0.081 0.000 2.642 34 S HA -0.074 4.392 4.470 -0.008 0.000 0.308 34 S C 1.241 175.754 174.600 -0.146 0.000 1.255 34 S CA 0.092 58.246 58.200 -0.076 0.000 1.057 34 S CB 0.482 63.695 63.200 0.021 0.000 0.785 34 S HN 0.444 nan 8.310 nan 0.000 0.500 35 K N 1.575 121.810 120.400 -0.275 0.000 2.288 35 K HA 0.075 4.390 4.320 -0.008 0.000 0.201 35 K C 0.516 176.918 176.600 -0.331 0.000 1.048 35 K CA 0.974 56.987 56.287 -0.458 0.000 0.956 35 K CB -0.063 31.761 32.500 -1.127 0.000 0.746 35 K HN 0.523 nan 8.250 nan 0.000 0.461 36 K N 0.185 120.467 120.400 -0.197 0.000 2.561 36 K HA 0.146 4.461 4.320 -0.008 0.000 0.254 36 K C -1.159 175.472 176.600 0.052 0.000 0.942 36 K CA -0.275 56.008 56.287 -0.006 0.000 0.818 36 K CB 1.545 34.112 32.500 0.112 0.000 1.306 36 K HN 0.024 nan 8.250 nan 0.000 0.435 37 T N -0.129 114.481 114.554 0.093 0.000 2.858 37 T HA 0.958 5.303 4.350 -0.008 0.000 0.285 37 T C -0.967 173.845 174.700 0.186 0.000 1.052 37 T CA -0.706 61.491 62.100 0.162 0.000 1.009 37 T CB 1.800 70.763 68.868 0.159 0.000 1.241 37 T HN 0.712 nan 8.240 nan 0.000 0.542 38 A N 0.689 123.664 122.820 0.258 0.000 2.589 38 A HA 0.688 5.003 4.320 -0.008 0.000 0.296 38 A C -0.629 177.161 177.584 0.343 0.000 1.062 38 A CA -1.000 51.180 52.037 0.238 0.000 0.686 38 A CB 1.423 20.526 19.000 0.170 0.000 1.282 38 A HN 1.069 nan 8.150 nan 0.000 0.404 39 K N 0.592 121.137 120.400 0.242 0.000 2.382 39 K HA 0.267 4.582 4.320 -0.008 0.000 0.275 39 K C -1.158 175.630 176.600 0.313 0.000 1.009 39 K CA 0.105 56.487 56.287 0.159 0.000 0.970 39 K CB 0.508 32.795 32.500 -0.355 0.000 0.934 39 K HN 0.675 nan 8.250 nan 0.000 0.479 40 W N 4.297 125.687 121.300 0.149 0.000 2.830 40 W HA 0.317 4.973 4.660 -0.008 0.000 0.335 40 W C -1.530 175.071 176.519 0.137 0.000 1.043 40 W CA -1.077 56.360 57.345 0.152 0.000 1.239 40 W CB 0.559 30.128 29.460 0.180 0.000 1.378 40 W HN 0.570 nan 8.180 nan 0.000 0.456 41 N N 6.159 124.850 118.700 -0.015 0.000 2.663 41 N HA 0.087 4.822 4.740 -0.008 0.000 0.250 41 N C 0.433 175.650 175.510 -0.489 0.000 1.129 41 N CA -0.301 52.624 53.050 -0.208 0.000 0.995 41 N CB 0.451 38.892 38.487 -0.076 0.000 1.324 41 N HN 0.246 nan 8.380 nan 0.000 0.512 42 M N 1.657 120.725 119.600 -0.885 0.000 2.248 42 M HA -0.003 4.472 4.480 -0.008 0.000 0.345 42 M C -0.413 175.561 176.300 -0.544 0.000 1.243 42 M CA 0.674 55.403 55.300 -0.953 0.000 1.090 42 M CB 0.312 32.241 32.600 -1.117 0.000 1.683 42 M HN 0.464 nan 8.290 nan 0.000 0.450 43 Q N 3.715 123.123 119.800 -0.654 0.000 2.462 43 Q HA 0.211 4.546 4.340 -0.008 0.000 0.247 43 Q C -0.649 175.196 176.000 -0.258 0.000 1.044 43 Q CA -0.526 54.899 55.803 -0.629 0.000 0.803 43 Q CB 0.644 28.713 28.738 -1.115 0.000 1.190 43 Q HN 0.581 nan 8.270 nan 0.000 0.507 44 N N 1.137 119.750 118.700 -0.144 0.000 2.359 44 N HA -0.013 4.722 4.740 -0.008 0.000 0.261 44 N C 0.972 176.479 175.510 -0.005 0.000 1.267 44 N CA 2.033 55.066 53.050 -0.028 0.000 0.864 44 N CB 0.500 38.964 38.487 -0.038 0.000 1.063 44 N HN 0.808 nan 8.380 nan 0.000 0.474 45 G N 2.221 111.058 108.800 0.063 0.000 2.217 45 G HA2 -0.230 3.726 3.960 -0.008 0.000 0.246 45 G HA3 -0.230 3.726 3.960 -0.008 0.000 0.246 45 G C -0.248 174.701 174.900 0.082 0.000 0.990 45 G CA 0.256 45.394 45.100 0.063 0.000 0.627 45 G HN 0.628 nan 8.290 nan 0.000 0.522 46 K N 0.583 121.047 120.400 0.107 0.000 2.110 46 K HA 0.683 4.998 4.320 -0.008 0.000 0.263 46 K C 0.232 176.986 176.600 0.258 0.000 0.975 46 K CA -0.830 55.553 56.287 0.160 0.000 0.895 46 K CB 2.129 34.698 32.500 0.115 0.000 1.060 46 K HN 0.134 nan 8.250 nan 0.000 0.448 47 V N 2.064 122.050 119.914 0.121 0.000 2.455 47 V HA 0.299 4.415 4.120 -0.008 0.000 0.273 47 V C 0.922 176.824 176.094 -0.319 0.000 1.045 47 V CA -0.208 62.045 62.300 -0.079 0.000 0.976 47 V CB 0.878 32.668 31.823 -0.055 0.000 0.993 47 V HN 0.860 nan 8.190 nan 0.000 0.475 48 G N 3.590 111.775 108.800 -1.025 0.000 2.552 48 G HA2 0.690 4.646 3.960 -0.008 0.000 0.318 48 G HA3 0.690 4.646 3.960 -0.008 0.000 0.318 48 G C -0.643 173.552 174.900 -1.175 0.000 1.240 48 G CA -0.423 43.776 45.100 -1.501 0.000 1.002 48 G HN 0.585 nan 8.290 nan 0.000 0.493 49 T N -0.404 113.733 114.554 -0.694 0.000 2.952 49 T HA 0.649 4.994 4.350 -0.008 0.000 0.305 49 T C -0.576 173.880 174.700 -0.406 0.000 1.064 49 T CA -0.086 61.739 62.100 -0.459 0.000 1.008 49 T CB 1.700 70.338 68.868 -0.383 0.000 1.078 49 T HN 0.995 nan 8.240 nan 0.000 0.459 50 A N 2.894 125.339 122.820 -0.625 0.000 2.356 50 A HA 0.762 5.077 4.320 -0.008 0.000 0.310 50 A C -1.075 176.121 177.584 -0.647 0.000 1.075 50 A CA -0.739 50.911 52.037 -0.645 0.000 0.746 50 A CB 0.899 19.335 19.000 -0.941 0.000 1.221 50 A HN 0.879 nan 8.150 nan 0.000 0.443 51 H N 1.980 120.934 119.070 -0.194 0.000 2.547 51 H HA 0.548 5.099 4.556 -0.008 0.000 0.342 51 H C -1.262 174.021 175.328 -0.075 0.000 1.048 51 H CA -0.236 55.743 56.048 -0.114 0.000 1.204 51 H CB 1.580 31.294 29.762 -0.080 0.000 1.493 51 H HN 0.505 nan 8.280 nan 0.000 0.511 52 I N 4.560 125.160 120.570 0.051 0.000 2.530 52 I HA 0.382 4.547 4.170 -0.008 0.000 0.297 52 I C 0.121 176.269 176.117 0.052 0.000 1.011 52 I CA -0.598 60.742 61.300 0.066 0.000 1.107 52 I CB 2.010 40.045 38.000 0.058 0.000 1.285 52 I HN 0.447 nan 8.210 nan 0.000 0.436 53 I N 2.374 122.960 120.570 0.028 0.000 2.841 53 I HA 0.619 4.784 4.170 -0.008 0.000 0.298 53 I C -1.897 174.123 176.117 -0.162 0.000 1.304 53 I CA -0.958 60.281 61.300 -0.102 0.000 1.019 53 I CB 2.385 40.327 38.000 -0.097 0.000 1.282 53 I HN 0.603 nan 8.210 nan 0.000 0.432 54 Y N 4.200 124.141 120.300 -0.598 0.000 2.552 54 Y HA 0.636 5.182 4.550 -0.007 0.000 0.337 54 Y C -1.838 173.795 175.900 -0.446 0.000 1.094 54 Y CA -0.599 57.166 58.100 -0.558 0.000 1.028 54 Y CB 2.133 40.062 38.460 -0.884 0.000 1.321 54 Y HN 0.922 nan 8.280 nan 0.000 0.456 55 N N 0.236 118.360 118.700 -0.960 0.000 2.308 55 N HA 0.278 5.013 4.740 -0.008 0.000 0.283 55 N C -0.502 174.539 175.510 -0.781 0.000 1.105 55 N CA -0.232 52.440 53.050 -0.631 0.000 0.840 55 N CB 1.732 40.006 38.487 -0.355 0.000 1.633 55 N HN 0.464 nan 8.380 nan 0.000 0.476 56 S N 0.110 115.572 115.700 -0.398 0.000 2.474 56 S HA -0.098 4.368 4.470 -0.008 0.000 0.235 56 S C 1.296 175.771 174.600 -0.207 0.000 0.997 56 S CA 0.870 58.924 58.200 -0.244 0.000 0.949 56 S CB -0.548 62.619 63.200 -0.055 0.000 0.766 56 S HN 0.385 nan 8.310 nan 0.000 0.517 57 V N 2.444 122.232 119.914 -0.210 0.000 2.270 57 V HA -0.111 4.004 4.120 -0.008 0.000 0.245 57 V C 2.334 178.331 176.094 -0.162 0.000 1.043 57 V CA 2.077 64.286 62.300 -0.153 0.000 1.014 57 V CB -0.686 31.058 31.823 -0.131 0.000 0.645 57 V HN 0.445 nan 8.190 nan 0.000 0.447 58 D N -0.673 119.599 120.400 -0.213 0.000 2.240 58 D HA 0.016 4.651 4.640 -0.008 0.000 0.206 58 D C 1.033 177.217 176.300 -0.194 0.000 0.963 58 D CA 0.335 54.226 54.000 -0.183 0.000 0.863 58 D CB -0.110 40.581 40.800 -0.182 0.000 0.973 58 D HN 0.401 nan 8.370 nan 0.000 0.501 59 K N 0.035 120.234 120.400 -0.335 0.000 3.125 59 K HA -0.210 4.106 4.320 -0.008 0.000 0.268 59 K C 0.073 176.646 176.600 -0.044 0.000 1.078 59 K CA 0.274 56.413 56.287 -0.247 0.000 0.775 59 K CB -1.084 31.394 32.500 -0.036 0.000 1.253 59 K HN 0.123 nan 8.250 nan 0.000 0.486 60 R N 1.154 121.566 120.500 -0.147 0.000 2.534 60 R HA 0.389 4.724 4.340 -0.008 0.000 0.301 60 R C -1.191 175.203 176.300 0.157 0.000 0.961 60 R CA -0.887 55.225 56.100 0.019 0.000 0.871 60 R CB 0.966 31.237 30.300 -0.048 0.000 1.170 60 R HN 0.101 nan 8.270 nan 0.000 0.446 61 L N 2.941 124.341 121.223 0.296 0.000 2.265 61 L HA 0.453 4.788 4.340 -0.008 0.000 0.289 61 L C -1.133 175.862 176.870 0.210 0.000 1.033 61 L CA 0.380 55.414 54.840 0.325 0.000 0.814 61 L CB 1.637 43.916 42.059 0.367 0.000 1.203 61 L HN 0.524 nan 8.230 nan 0.000 0.423 62 S N 3.272 119.057 115.700 0.141 0.000 2.566 62 S HA 0.983 5.449 4.470 -0.008 0.000 0.298 62 S C -0.855 173.807 174.600 0.103 0.000 1.083 62 S CA -0.364 57.900 58.200 0.106 0.000 0.978 62 S CB 1.875 65.105 63.200 0.051 0.000 1.073 62 S HN 0.921 nan 8.310 nan 0.000 0.491 63 A N 1.284 124.157 122.820 0.088 0.000 2.549 63 A HA 0.827 5.143 4.320 -0.008 0.000 0.297 63 A C -1.662 175.946 177.584 0.040 0.000 1.061 63 A CA -0.649 51.428 52.037 0.067 0.000 0.690 63 A CB 1.368 20.412 19.000 0.072 0.000 1.287 63 A HN 0.652 nan 8.150 nan 0.000 0.402 64 V N 1.436 121.367 119.914 0.029 0.000 2.612 64 V HA 0.519 4.634 4.120 -0.008 0.000 0.301 64 V C -0.684 175.397 176.094 -0.021 0.000 1.059 64 V CA -0.596 61.724 62.300 0.033 0.000 0.886 64 V CB 1.501 33.378 31.823 0.090 0.000 1.007 64 V HN 0.753 nan 8.190 nan 0.000 0.426 65 V N 3.864 123.741 119.914 -0.062 0.000 2.459 65 V HA 0.873 4.988 4.120 -0.008 0.000 0.295 65 V C 0.087 176.198 176.094 0.029 0.000 1.029 65 V CA -0.221 62.012 62.300 -0.111 0.000 0.874 65 V CB 1.887 33.502 31.823 -0.346 0.000 0.985 65 V HN 1.079 nan 8.190 nan 0.000 0.438 66 S N 3.620 119.308 115.700 -0.020 0.000 2.556 66 S HA 0.805 5.270 4.470 -0.008 0.000 0.271 66 S C -1.582 172.949 174.600 -0.116 0.000 1.135 66 S CA -0.822 57.404 58.200 0.044 0.000 0.858 66 S CB 1.558 64.799 63.200 0.068 0.000 1.114 66 S HN 0.410 nan 8.310 nan 0.000 0.468 67 Y N 1.123 121.484 120.300 0.102 0.000 2.468 67 Y HA 0.620 5.166 4.550 -0.008 0.000 0.342 67 Y C -2.293 173.627 175.900 0.033 0.000 1.021 67 Y CA -2.163 55.966 58.100 0.048 0.000 1.079 67 Y CB 1.643 40.143 38.460 0.067 0.000 1.226 67 Y HN 0.511 nan 8.280 nan 0.000 0.460 68 P HA 0.014 nan 4.420 nan 0.000 0.268 68 P C -0.829 176.531 177.300 0.100 0.000 1.205 68 P CA 0.272 63.432 63.100 0.101 0.000 0.771 68 P CB 0.467 32.209 31.700 0.069 0.000 0.858 69 N N -1.252 117.492 118.700 0.073 0.000 2.741 69 N HA -0.130 4.605 4.740 -0.008 0.000 0.250 69 N C -0.303 175.245 175.510 0.063 0.000 1.115 69 N CA 0.870 53.954 53.050 0.056 0.000 0.724 69 N CB -1.488 37.023 38.487 0.040 0.000 1.090 69 N HN 0.722 nan 8.380 nan 0.000 0.558 70 A N -0.489 122.387 122.820 0.093 0.000 2.556 70 A HA 0.637 4.952 4.320 -0.008 0.000 0.294 70 A C -1.037 176.616 177.584 0.114 0.000 1.091 70 A CA -0.766 51.331 52.037 0.100 0.000 0.704 70 A CB 1.226 20.306 19.000 0.133 0.000 1.300 70 A HN 0.077 nan 8.150 nan 0.000 0.406 71 D N 1.276 121.737 120.400 0.102 0.000 2.368 71 D HA 0.436 5.071 4.640 -0.008 0.000 0.240 71 D C 0.764 177.155 176.300 0.153 0.000 1.169 71 D CA 0.750 54.812 54.000 0.103 0.000 0.906 71 D CB 0.762 41.610 40.800 0.080 0.000 1.187 71 D HN 0.600 nan 8.370 nan 0.000 0.435 72 S N -0.698 115.082 115.700 0.134 0.000 2.681 72 S HA 0.813 5.278 4.470 -0.008 0.000 0.299 72 S C -0.516 174.178 174.600 0.157 0.000 1.113 72 S CA -1.072 57.222 58.200 0.158 0.000 1.013 72 S CB 1.766 65.033 63.200 0.112 0.000 1.076 72 S HN 0.520 nan 8.310 nan 0.000 0.534 73 A N 1.063 123.988 122.820 0.175 0.000 2.324 73 A HA 0.793 5.108 4.320 -0.008 0.000 0.330 73 A C -0.211 177.423 177.584 0.084 0.000 1.165 73 A CA -0.691 51.439 52.037 0.155 0.000 0.813 73 A CB 0.978 20.118 19.000 0.232 0.000 1.197 73 A HN 0.802 nan 8.150 nan 0.000 0.484 74 T N 0.873 115.475 114.554 0.081 0.000 2.916 74 T HA 0.580 4.925 4.350 -0.008 0.000 0.298 74 T C -1.351 173.395 174.700 0.078 0.000 1.031 74 T CA -0.423 61.715 62.100 0.064 0.000 0.993 74 T CB 1.525 70.428 68.868 0.057 0.000 1.045 74 T HN 1.103 nan 8.240 nan 0.000 0.454 75 V N 2.192 122.154 119.914 0.080 0.000 2.808 75 V HA 0.825 4.941 4.120 -0.008 0.000 0.308 75 V C -1.331 174.835 176.094 0.119 0.000 1.099 75 V CA -0.251 62.112 62.300 0.105 0.000 0.920 75 V CB 2.341 34.232 31.823 0.113 0.000 1.014 75 V HN 0.968 nan 8.190 nan 0.000 0.425 76 S N 5.155 120.940 115.700 0.141 0.000 2.549 76 S HA 0.765 5.230 4.470 -0.008 0.000 0.280 76 S C -1.891 172.853 174.600 0.240 0.000 1.109 76 S CA -0.453 57.841 58.200 0.156 0.000 0.905 76 S CB 1.822 65.078 63.200 0.093 0.000 1.081 76 S HN 0.830 nan 8.310 nan 0.000 0.477 77 Y N 1.390 121.745 120.300 0.091 0.000 2.401 77 Y HA 0.285 4.830 4.550 -0.008 0.000 0.330 77 Y C -1.199 174.763 175.900 0.103 0.000 1.071 77 Y CA -0.780 57.374 58.100 0.090 0.000 1.049 77 Y CB 1.147 39.666 38.460 0.098 0.000 1.239 77 Y HN 0.596 nan 8.280 nan 0.000 0.437 78 D N 4.996 125.087 120.400 -0.514 0.000 2.363 78 D HA 0.288 4.923 4.640 -0.008 0.000 0.263 78 D C -1.124 174.947 176.300 -0.382 0.000 1.258 78 D CA 0.921 54.708 54.000 -0.356 0.000 0.907 78 D CB 1.275 41.884 40.800 -0.317 0.000 1.107 78 D HN 0.363 nan 8.370 nan 0.000 0.495 79 V N 3.531 123.430 119.914 -0.024 0.000 2.817 79 V HA 0.103 4.219 4.120 -0.008 0.000 0.303 79 V C -1.424 174.787 176.094 0.196 0.000 1.151 79 V CA -0.878 61.478 62.300 0.092 0.000 0.929 79 V CB 2.450 34.413 31.823 0.233 0.000 1.030 79 V HN 0.352 nan 8.190 nan 0.000 0.427 80 D N 5.618 126.087 120.400 0.114 0.000 2.456 80 D HA 0.288 4.923 4.640 -0.008 0.000 0.219 80 D C 1.152 177.481 176.300 0.048 0.000 1.126 80 D CA -0.167 53.900 54.000 0.111 0.000 0.890 80 D CB 1.185 41.995 40.800 0.018 0.000 1.025 80 D HN 0.596 nan 8.370 nan 0.000 0.511 81 L N 2.335 123.587 121.223 0.049 0.000 2.450 81 L HA -0.126 4.210 4.340 -0.008 0.000 0.224 81 L C 1.111 177.915 176.870 -0.110 0.000 1.149 81 L CA 0.587 55.407 54.840 -0.034 0.000 0.816 81 L CB -0.099 41.866 42.059 -0.156 0.000 0.932 81 L HN 0.279 nan 8.230 nan 0.000 0.449 82 D N -0.460 119.736 120.400 -0.339 0.000 2.269 82 D HA -0.115 4.520 4.640 -0.008 0.000 0.208 82 D C 1.585 177.540 176.300 -0.576 0.000 0.963 82 D CA 0.769 54.172 54.000 -0.994 0.000 0.864 82 D CB -0.172 40.034 40.800 -0.990 0.000 0.936 82 D HN 0.245 nan 8.370 nan 0.000 0.505 83 N N -0.276 118.278 118.700 -0.243 0.000 2.299 83 N HA 0.035 4.771 4.740 -0.008 0.000 0.187 83 N C 1.376 176.884 175.510 -0.003 0.000 1.099 83 N CA 0.081 53.068 53.050 -0.105 0.000 0.867 83 N CB 1.104 39.553 38.487 -0.065 0.000 0.974 83 N HN 0.070 nan 8.380 nan 0.000 0.477 84 V N -0.002 119.927 119.914 0.026 0.000 2.721 84 V HA 0.247 4.362 4.120 -0.008 0.000 0.236 84 V C 0.938 177.119 176.094 0.145 0.000 1.116 84 V CA 0.469 62.822 62.300 0.087 0.000 1.148 84 V CB 0.340 32.218 31.823 0.092 0.000 0.886 84 V HN -0.003 nan 8.190 nan 0.000 0.490 85 L N 1.895 123.240 121.223 0.204 0.000 2.387 85 L HA 0.436 4.771 4.340 -0.008 0.000 0.266 85 L C -2.313 174.857 176.870 0.501 0.000 1.059 85 L CA -1.736 53.276 54.840 0.287 0.000 0.801 85 L CB 1.204 43.426 42.059 0.272 0.000 1.223 85 L HN 0.133 nan 8.230 nan 0.000 0.456 86 P HA 0.152 nan 4.420 nan 0.000 0.278 86 P C -0.196 177.101 177.300 -0.004 0.000 1.258 86 P CA -0.479 62.802 63.100 0.301 0.000 0.811 86 P CB 1.017 32.814 31.700 0.161 0.000 1.063 87 E N 0.258 120.096 120.200 -0.604 0.000 2.086 87 E HA -0.180 4.166 4.350 -0.008 0.000 0.200 87 E C -0.158 176.081 176.600 -0.600 0.000 1.012 87 E CA 1.686 57.342 56.400 -1.240 0.000 0.812 87 E CB -0.114 28.994 29.700 -0.987 0.000 0.743 87 E HN 0.500 nan 8.360 nan 0.000 0.453 88 W N 0.545 121.690 121.300 -0.258 0.000 2.478 88 W HA 0.351 5.014 4.660 0.006 0.000 0.318 88 W C -0.120 176.355 176.519 -0.074 0.000 1.062 88 W CA -0.691 56.565 57.345 -0.147 0.000 1.210 88 W CB 1.222 30.562 29.460 -0.200 0.000 1.325 88 W HN -0.206 nan 8.180 nan 0.000 0.496 89 V N 0.376 120.393 119.914 0.171 0.000 3.156 89 V HA 0.701 4.817 4.120 -0.008 0.000 0.310 89 V C -0.764 175.375 176.094 0.074 0.000 1.234 89 V CA -1.815 60.541 62.300 0.093 0.000 1.065 89 V CB 2.190 34.035 31.823 0.037 0.000 1.088 89 V HN 0.539 nan 8.190 nan 0.000 0.451 90 R N -0.044 120.456 120.500 -0.001 0.000 2.750 90 R HA 0.837 5.172 4.340 -0.008 0.000 0.281 90 R C -1.315 174.871 176.300 -0.191 0.000 0.972 90 R CA -0.560 55.513 56.100 -0.046 0.000 0.912 90 R CB 2.319 32.591 30.300 -0.047 0.000 1.187 90 R HN 1.031 nan 8.270 nan 0.000 0.464 91 V N -0.879 118.890 119.914 -0.241 0.000 2.628 91 V HA 1.018 5.133 4.120 -0.008 0.000 0.306 91 V C -0.114 175.757 176.094 -0.373 0.000 1.045 91 V CA -0.373 61.642 62.300 -0.475 0.000 0.905 91 V CB 1.633 33.155 31.823 -0.501 0.000 0.997 91 V HN 0.915 nan 8.190 nan 0.000 0.436 92 G N 2.573 110.783 108.800 -0.983 0.000 2.619 92 G HA2 0.640 4.595 3.960 -0.008 0.000 0.305 92 G HA3 0.640 4.595 3.960 -0.008 0.000 0.305 92 G C -1.888 172.397 174.900 -1.025 0.000 1.330 92 G CA -1.026 43.607 45.100 -0.779 0.000 0.789 92 G HN 0.878 nan 8.290 nan 0.000 0.487 93 L N 0.366 121.149 121.223 -0.733 0.000 2.342 93 L HA 0.808 5.144 4.340 -0.008 0.000 0.271 93 L C 0.125 176.919 176.870 -0.126 0.000 1.008 93 L CA -0.852 53.654 54.840 -0.556 0.000 0.818 93 L CB 2.139 43.663 42.059 -0.891 0.000 1.296 93 L HN 0.592 nan 8.230 nan 0.000 0.427 94 S N 1.181 116.829 115.700 -0.086 0.000 2.588 94 S HA 0.962 5.427 4.470 -0.008 0.000 0.275 94 S C -1.527 172.986 174.600 -0.145 0.000 1.130 94 S CA -0.159 57.982 58.200 -0.099 0.000 0.855 94 S CB 2.102 65.192 63.200 -0.183 0.000 1.116 94 S HN 0.853 nan 8.310 nan 0.000 0.472 95 A N 1.502 124.244 122.820 -0.131 0.000 2.599 95 A HA 0.797 5.113 4.320 -0.008 0.000 0.294 95 A C -0.703 176.835 177.584 -0.077 0.000 1.055 95 A CA -0.200 51.779 52.037 -0.096 0.000 0.683 95 A CB 1.007 19.953 19.000 -0.089 0.000 1.278 95 A HN 1.738 nan 8.150 nan 0.000 0.412 96 S N -0.263 115.408 115.700 -0.048 0.000 2.651 96 S HA 0.963 5.428 4.470 -0.008 0.000 0.279 96 S C -0.317 174.270 174.600 -0.021 0.000 1.148 96 S CA 0.115 58.290 58.200 -0.042 0.000 0.837 96 S CB 1.665 64.838 63.200 -0.045 0.000 1.138 96 S HN 2.231 nan 8.310 nan 0.000 0.478 97 T N -2.445 112.089 114.554 -0.033 0.000 2.865 97 T HA 0.914 5.259 4.350 -0.008 0.000 0.294 97 T C 0.325 174.984 174.700 -0.068 0.000 1.119 97 T CA -0.241 61.838 62.100 -0.035 0.000 1.007 97 T CB 1.194 70.046 68.868 -0.027 0.000 1.225 97 T HN 1.333 nan 8.240 nan 0.000 0.515 98 G N -0.300 108.436 108.800 -0.106 0.000 3.418 98 G HA2 0.456 4.411 3.960 -0.008 0.000 0.179 98 G HA3 0.456 4.411 3.960 -0.008 0.000 0.179 98 G C 0.369 175.137 174.900 -0.221 0.000 1.212 98 G CA -0.037 44.972 45.100 -0.151 0.000 0.935 98 G HN 0.766 nan 8.290 nan 0.000 0.716 99 L N -0.290 120.714 121.223 -0.364 0.000 2.056 99 L HA 0.326 4.662 4.340 -0.008 0.000 0.207 99 L C 0.426 176.888 176.870 -0.681 0.000 1.078 99 L CA 0.977 55.472 54.840 -0.574 0.000 0.749 99 L CB -0.645 40.911 42.059 -0.838 0.000 0.901 99 L HN 0.327 nan 8.230 nan 0.000 0.433 100 Y N 0.450 120.632 120.300 -0.196 0.000 2.403 100 Y HA 0.507 5.052 4.550 -0.008 0.000 0.323 100 Y C 0.411 176.250 175.900 -0.102 0.000 1.226 100 Y CA -1.026 56.988 58.100 -0.142 0.000 1.235 100 Y CB 0.736 39.070 38.460 -0.210 0.000 1.248 100 Y HN 0.037 nan 8.280 nan 0.000 0.489 101 K N 0.461 120.932 120.400 0.119 0.000 2.439 101 K HA 0.815 5.130 4.320 -0.008 0.000 0.260 101 K C -1.521 175.134 176.600 0.091 0.000 1.032 101 K CA -1.045 55.282 56.287 0.067 0.000 0.882 101 K CB 3.304 35.823 32.500 0.032 0.000 1.420 101 K HN 0.779 nan 8.250 nan 0.000 0.455 102 E N -0.276 119.969 120.200 0.074 0.000 2.403 102 E HA 0.149 4.494 4.350 -0.008 0.000 0.280 102 E C -1.397 175.249 176.600 0.076 0.000 1.101 102 E CA -0.962 55.491 56.400 0.088 0.000 0.856 102 E CB 1.296 31.064 29.700 0.114 0.000 1.303 102 E HN 0.698 nan 8.360 nan 0.000 0.441 103 T N -0.284 114.322 114.554 0.087 0.000 2.910 103 T HA 0.405 4.750 4.350 -0.008 0.000 0.293 103 T C -0.071 174.690 174.700 0.102 0.000 1.015 103 T CA -0.646 61.502 62.100 0.079 0.000 1.094 103 T CB 0.265 69.185 68.868 0.086 0.000 0.968 103 T HN 0.513 nan 8.240 nan 0.000 0.521 104 N N 0.942 119.686 118.700 0.073 0.000 2.696 104 N HA 0.241 4.976 4.740 -0.008 0.000 0.308 104 N C -0.994 174.551 175.510 0.057 0.000 1.915 104 N CA -0.493 52.600 53.050 0.071 0.000 0.906 104 N CB 0.863 39.359 38.487 0.014 0.000 1.284 104 N HN 0.594 nan 8.380 nan 0.000 0.488 105 T N 1.208 115.829 114.554 0.111 0.000 2.794 105 T HA 0.246 4.591 4.350 -0.008 0.000 0.296 105 T C 0.250 175.046 174.700 0.160 0.000 0.949 105 T CA -0.049 62.110 62.100 0.100 0.000 1.101 105 T CB 0.905 69.844 68.868 0.118 0.000 0.905 105 T HN 0.087 nan 8.240 nan 0.000 0.516 106 I N 4.514 125.136 120.570 0.087 0.000 2.354 106 I HA 0.223 4.389 4.170 -0.008 0.000 0.292 106 I C 0.480 176.767 176.117 0.283 0.000 0.989 106 I CA -0.717 60.690 61.300 0.179 0.000 1.188 106 I CB 1.442 39.441 38.000 -0.001 0.000 1.342 106 I HN 0.535 nan 8.210 nan 0.000 0.457 107 L N 4.580 126.028 121.223 0.375 0.000 2.416 107 L HA 0.132 4.467 4.340 -0.008 0.000 0.216 107 L C 0.800 177.971 176.870 0.502 0.000 1.098 107 L CA 0.621 55.691 54.840 0.382 0.000 0.840 107 L CB -0.286 41.913 42.059 0.234 0.000 0.981 107 L HN 0.797 nan 8.230 nan 0.000 0.462 108 S N -3.052 112.996 115.700 0.581 0.000 2.595 108 S HA 0.558 5.024 4.470 -0.008 0.000 0.270 108 S C -2.121 172.922 174.600 0.739 0.000 1.145 108 S CA -0.841 57.663 58.200 0.507 0.000 0.825 108 S CB 1.568 64.938 63.200 0.283 0.000 1.107 108 S HN 0.086 nan 8.310 nan 0.000 0.461 109 W N 1.755 123.332 121.300 0.461 0.000 3.953 109 W HA 0.660 5.313 4.660 -0.012 0.000 0.286 109 W C -1.523 175.238 176.519 0.404 0.000 1.256 109 W CA 0.090 57.752 57.345 0.528 0.000 1.244 109 W CB 1.153 31.036 29.460 0.706 0.000 1.262 109 W HN 1.422 nan 8.180 nan 0.000 0.522 110 S N 4.228 120.029 115.700 0.168 0.000 2.627 110 S HA 0.917 5.382 4.470 -0.008 0.000 0.283 110 S C -1.577 172.752 174.600 -0.452 0.000 1.127 110 S CA -0.712 57.294 58.200 -0.324 0.000 0.863 110 S CB 2.887 65.992 63.200 -0.158 0.000 1.121 110 S HN 0.915 nan 8.310 nan 0.000 0.479 111 F N 0.085 119.340 119.950 -1.158 0.000 2.650 111 F HA 0.663 5.187 4.527 -0.005 0.000 0.310 111 F C -1.530 173.864 175.800 -0.676 0.000 1.112 111 F CA 0.019 57.483 58.000 -0.893 0.000 0.986 111 F CB 1.909 40.164 39.000 -1.241 0.000 1.285 111 F HN 0.793 nan 8.300 nan 0.000 0.440 112 T N 3.250 117.190 114.554 -1.023 0.000 2.952 112 T HA 0.591 4.936 4.350 -0.008 0.000 0.305 112 T C -1.547 172.670 174.700 -0.805 0.000 1.064 112 T CA -0.817 60.909 62.100 -0.623 0.000 1.008 112 T CB 1.690 70.419 68.868 -0.233 0.000 1.078 112 T HN 0.618 nan 8.240 nan 0.000 0.459 113 S N 1.993 117.444 115.700 -0.415 0.000 2.547 113 S HA 0.704 5.169 4.470 -0.008 0.000 0.281 113 S C -1.659 172.925 174.600 -0.026 0.000 1.118 113 S CA -0.799 57.305 58.200 -0.159 0.000 0.947 113 S CB 0.768 64.004 63.200 0.059 0.000 1.053 113 S HN 0.603 nan 8.310 nan 0.000 0.482 114 K N 2.611 123.012 120.400 0.002 0.000 2.482 114 K HA 0.516 4.832 4.320 -0.008 0.000 0.251 114 K C -1.863 174.740 176.600 0.006 0.000 0.936 114 K CA -0.772 55.514 56.287 -0.002 0.000 0.791 114 K CB 1.997 34.480 32.500 -0.030 0.000 1.213 114 K HN 0.375 nan 8.250 nan 0.000 0.428 115 L N 3.967 125.183 121.223 -0.013 0.000 2.324 115 L HA 0.365 4.701 4.340 -0.008 0.000 0.274 115 L C -0.843 176.008 176.870 -0.032 0.000 1.012 115 L CA -0.120 54.695 54.840 -0.042 0.000 0.859 115 L CB 0.698 42.678 42.059 -0.132 0.000 1.224 115 L HN 0.501 nan 8.230 nan 0.000 0.429 124 N N 2.125 120.838 118.700 0.022 0.000 2.530 124 N HA 0.777 5.512 4.740 -0.008 0.000 0.273 124 N C -0.195 175.339 175.510 0.040 0.000 1.173 124 N CA -0.116 52.961 53.050 0.044 0.000 0.967 124 N CB 1.159 39.682 38.487 0.060 0.000 1.109 124 N HN 0.770 nan 8.380 nan 0.000 0.453 125 A N 0.940 123.797 122.820 0.061 0.000 2.587 125 A HA 0.736 5.051 4.320 -0.008 0.000 0.293 125 A C -1.734 175.912 177.584 0.102 0.000 1.087 125 A CA -0.540 51.531 52.037 0.057 0.000 0.692 125 A CB 1.266 20.280 19.000 0.022 0.000 1.291 125 A HN 0.501 nan 8.150 nan 0.000 0.407 126 L N 1.079 122.367 121.223 0.110 0.000 2.431 126 L HA 0.844 5.179 4.340 -0.008 0.000 0.266 126 L C -1.145 175.790 176.870 0.109 0.000 0.978 126 L CA -0.066 54.876 54.840 0.169 0.000 0.822 126 L CB 2.058 44.288 42.059 0.285 0.000 1.310 126 L HN 1.001 nan 8.230 nan 0.000 0.409 127 H N 3.975 123.032 119.070 -0.020 0.000 2.954 127 H HA 0.720 5.272 4.556 -0.007 0.000 0.361 127 H C -1.874 173.353 175.328 -0.169 0.000 1.122 127 H CA -0.603 55.338 56.048 -0.179 0.000 1.217 127 H CB 1.389 31.047 29.762 -0.172 0.000 1.776 127 H HN 0.518 nan 8.280 nan 0.000 0.533 128 F N 3.080 122.342 119.950 -1.148 0.000 2.613 128 F HA 0.633 5.158 4.527 -0.003 0.000 0.310 128 F C -1.664 173.384 175.800 -1.252 0.000 1.085 128 F CA -1.332 55.971 58.000 -1.162 0.000 0.945 128 F CB 1.761 39.969 39.000 -1.320 0.000 1.298 128 F HN 0.624 nan 8.300 nan 0.000 0.455 129 M N 3.379 122.505 119.600 -0.789 0.000 2.324 129 M HA 0.654 5.129 4.480 -0.008 0.000 0.288 129 M C -2.539 173.375 176.300 -0.645 0.000 1.097 129 M CA -0.372 54.579 55.300 -0.582 0.000 0.928 129 M CB 1.936 34.380 32.600 -0.261 0.000 1.648 129 M HN 0.641 nan 8.290 nan 0.000 0.460 130 F N 3.826 123.716 119.950 -0.101 0.000 2.434 130 F HA 0.412 4.932 4.527 -0.011 0.000 0.367 130 F C 0.549 176.182 175.800 -0.278 0.000 1.093 130 F CA -0.733 57.096 58.000 -0.284 0.000 1.085 130 F CB 0.729 39.421 39.000 -0.513 0.000 1.322 130 F HN 0.618 nan 8.300 nan 0.000 0.452 131 N N 2.114 120.787 118.700 -0.045 0.000 2.398 131 N HA 0.010 4.745 4.740 -0.008 0.000 0.188 131 N C -0.350 175.135 175.510 -0.042 0.000 1.122 131 N CA 0.305 53.349 53.050 -0.011 0.000 0.866 131 N CB 0.230 38.722 38.487 0.009 0.000 0.970 131 N HN 0.760 nan 8.380 nan 0.000 0.462 132 Q N -1.755 117.936 119.800 -0.182 0.000 2.721 132 Q HA 0.371 4.706 4.340 -0.008 0.000 0.282 132 Q C -1.760 174.032 176.000 -0.347 0.000 0.932 132 Q CA -0.817 54.904 55.803 -0.137 0.000 0.816 132 Q CB 0.563 29.304 28.738 0.004 0.000 1.506 132 Q HN -0.143 nan 8.270 nan 0.000 0.399 133 F N 0.987 121.003 119.950 0.109 0.000 2.520 133 F HA 0.654 5.174 4.527 -0.011 0.000 0.322 133 F C 0.098 175.922 175.800 0.040 0.000 1.103 133 F CA -0.513 57.517 58.000 0.050 0.000 0.926 133 F CB 2.469 41.475 39.000 0.010 0.000 1.154 133 F HN 0.722 nan 8.300 nan 0.000 0.453 134 S N 0.682 116.499 115.700 0.195 0.000 2.713 134 S HA 0.571 5.036 4.470 -0.008 0.000 0.283 134 S C 1.096 175.754 174.600 0.096 0.000 1.161 134 S CA -0.323 57.949 58.200 0.120 0.000 0.999 134 S CB 1.380 64.632 63.200 0.086 0.000 1.039 134 S HN 0.761 nan 8.310 nan 0.000 0.548 135 K N -0.079 120.360 120.400 0.065 0.000 2.063 135 K HA -0.098 4.217 4.320 -0.008 0.000 0.208 135 K C 0.586 177.205 176.600 0.031 0.000 1.048 135 K CA 2.100 58.413 56.287 0.042 0.000 0.928 135 K CB -0.868 31.651 32.500 0.032 0.000 0.713 135 K HN 0.772 nan 8.250 nan 0.000 0.442 136 D N -0.104 120.315 120.400 0.031 0.000 2.404 136 D HA 0.230 4.865 4.640 -0.008 0.000 0.267 136 D C -1.150 175.165 176.300 0.024 0.000 1.194 136 D CA -0.509 53.502 54.000 0.019 0.000 0.910 136 D CB 0.968 41.772 40.800 0.007 0.000 1.090 136 D HN 0.226 nan 8.370 nan 0.000 0.511 137 Q N 2.817 122.636 119.800 0.032 0.000 2.534 137 Q HA 0.137 4.473 4.340 -0.008 0.000 0.223 137 Q C 0.919 176.926 176.000 0.011 0.000 1.239 137 Q CA 0.130 55.956 55.803 0.038 0.000 0.936 137 Q CB 0.449 29.213 28.738 0.044 0.000 1.457 137 Q HN 0.263 nan 8.270 nan 0.000 0.547 138 K N 1.370 121.763 120.400 -0.010 0.000 2.360 138 K HA -0.136 4.179 4.320 -0.008 0.000 0.201 138 K C 0.246 176.759 176.600 -0.144 0.000 1.046 138 K CA 1.294 57.536 56.287 -0.076 0.000 0.945 138 K CB 0.310 32.746 32.500 -0.107 0.000 0.750 138 K HN 0.629 nan 8.250 nan 0.000 0.464 139 D N -0.047 120.322 120.400 -0.052 0.000 2.328 139 D HA 0.013 4.648 4.640 -0.008 0.000 0.221 139 D C 0.182 176.498 176.300 0.026 0.000 1.072 139 D CA 0.108 54.069 54.000 -0.065 0.000 0.850 139 D CB -0.001 40.873 40.800 0.123 0.000 0.922 139 D HN 0.039 nan 8.370 nan 0.000 0.516 140 L N 0.702 121.956 121.223 0.053 0.000 2.341 140 L HA 0.454 4.789 4.340 -0.008 0.000 0.278 140 L C -0.318 176.599 176.870 0.079 0.000 1.005 140 L CA -0.955 53.921 54.840 0.061 0.000 0.818 140 L CB 2.455 44.511 42.059 -0.005 0.000 1.259 140 L HN -0.184 nan 8.230 nan 0.000 0.418 141 I N 4.829 125.434 120.570 0.058 0.000 2.306 141 I HA 0.264 4.429 4.170 -0.008 0.000 0.288 141 I C -0.274 175.842 176.117 -0.000 0.000 1.036 141 I CA -0.286 61.026 61.300 0.021 0.000 1.221 141 I CB 0.825 38.786 38.000 -0.064 0.000 1.385 141 I HN 0.340 nan 8.210 nan 0.000 0.472 142 L N 7.205 128.422 121.223 -0.010 0.000 2.312 142 L HA 0.436 4.771 4.340 -0.008 0.000 0.281 142 L C -0.153 176.695 176.870 -0.038 0.000 1.070 142 L CA -0.402 54.418 54.840 -0.033 0.000 0.805 142 L CB 0.807 42.839 42.059 -0.045 0.000 1.174 142 L HN 0.571 nan 8.230 nan 0.000 0.434 143 Q N 1.523 121.294 119.800 -0.047 0.000 2.397 143 Q HA 0.636 4.972 4.340 -0.008 0.000 0.275 143 Q C 0.280 176.241 176.000 -0.065 0.000 1.090 143 Q CA -0.308 55.463 55.803 -0.054 0.000 0.809 143 Q CB 2.608 31.312 28.738 -0.056 0.000 1.362 143 Q HN 0.823 nan 8.270 nan 0.000 0.431 144 G N 1.986 110.747 108.800 -0.064 0.000 2.527 144 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.268 144 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.268 144 G C -0.157 174.707 174.900 -0.059 0.000 1.175 144 G CA 0.226 45.287 45.100 -0.066 0.000 0.962 144 G HN 0.715 nan 8.290 nan 0.000 0.560 145 D N 1.965 122.328 120.400 -0.062 0.000 2.340 145 D HA 0.427 5.062 4.640 -0.008 0.000 0.220 145 D C 1.479 177.742 176.300 -0.061 0.000 1.039 145 D CA 0.954 54.921 54.000 -0.055 0.000 0.866 145 D CB -0.224 40.545 40.800 -0.051 0.000 0.913 145 D HN 0.891 nan 8.370 nan 0.000 0.523 146 A N 1.058 123.834 122.820 -0.073 0.000 2.520 146 A HA 0.389 4.704 4.320 -0.008 0.000 0.245 146 A C 0.760 178.295 177.584 -0.082 0.000 1.072 146 A CA 0.154 52.137 52.037 -0.090 0.000 0.761 146 A CB 0.007 18.943 19.000 -0.106 0.000 1.004 146 A HN 0.161 nan 8.150 nan 0.000 0.499 147 T N -0.316 114.184 114.554 -0.090 0.000 2.909 147 T HA 0.763 5.108 4.350 -0.008 0.000 0.299 147 T C -0.200 174.444 174.700 -0.094 0.000 1.073 147 T CA -0.067 61.990 62.100 -0.072 0.000 0.999 147 T CB 1.516 70.357 68.868 -0.046 0.000 1.098 147 T HN 1.123 nan 8.240 nan 0.000 0.477 148 T N -2.018 112.498 114.554 -0.063 0.000 2.927 148 T HA 0.728 5.073 4.350 -0.008 0.000 0.286 148 T C 1.303 176.013 174.700 0.016 0.000 1.040 148 T CA -0.130 61.945 62.100 -0.042 0.000 1.010 148 T CB 0.981 69.845 68.868 -0.007 0.000 1.177 148 T HN 2.094 nan 8.240 nan 0.000 0.546 149 G N 0.875 109.716 108.800 0.068 0.000 2.245 149 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.264 149 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.264 149 G C 0.439 175.374 174.900 0.058 0.000 0.985 149 G CA 0.384 45.527 45.100 0.071 0.000 0.625 149 G HN 1.572 nan 8.290 nan 0.000 0.536 150 T N -0.261 114.317 114.554 0.040 0.000 4.282 150 T HA 0.436 4.781 4.350 -0.008 0.000 0.231 150 T C 0.518 175.251 174.700 0.055 0.000 1.004 150 T CA 0.593 62.713 62.100 0.033 0.000 1.146 150 T CB 0.375 69.249 68.868 0.009 0.000 1.285 150 T HN 0.458 nan 8.240 nan 0.000 0.971 151 D N 0.916 121.354 120.400 0.064 0.000 3.110 151 D HA -0.152 4.483 4.640 -0.008 0.000 0.214 151 D C 1.289 177.652 176.300 0.103 0.000 1.112 151 D CA 1.556 55.600 54.000 0.074 0.000 0.927 151 D CB -1.427 39.416 40.800 0.071 0.000 1.095 151 D HN 1.024 nan 8.370 nan 0.000 0.429 152 G N -0.873 108.000 108.800 0.123 0.000 2.179 152 G HA2 -0.339 3.617 3.960 -0.008 0.000 0.260 152 G HA3 -0.339 3.617 3.960 -0.008 0.000 0.260 152 G C 0.297 175.367 174.900 0.283 0.000 0.977 152 G CA 0.521 45.724 45.100 0.171 0.000 0.641 152 G HN 0.447 nan 8.290 nan 0.000 0.533 153 N N -0.604 118.233 118.700 0.228 0.000 2.485 153 N HA 0.717 5.452 4.740 -0.008 0.000 0.280 153 N C -0.501 175.015 175.510 0.009 0.000 1.205 153 N CA -0.699 52.494 53.050 0.238 0.000 0.959 153 N CB 1.554 40.125 38.487 0.141 0.000 1.206 153 N HN 0.355 nan 8.380 nan 0.000 0.545 154 L N 0.667 121.718 121.223 -0.287 0.000 2.298 154 L HA 0.400 4.735 4.340 -0.008 0.000 0.284 154 L C -0.705 176.008 176.870 -0.261 0.000 1.013 154 L CA -0.243 54.273 54.840 -0.540 0.000 0.824 154 L CB 0.718 42.042 42.059 -1.226 0.000 1.221 154 L HN 0.311 nan 8.230 nan 0.000 0.418 155 E N 6.233 126.332 120.200 -0.168 0.000 2.081 155 E HA 0.198 4.543 4.350 -0.008 0.000 0.276 155 E C 0.714 177.245 176.600 -0.115 0.000 0.950 155 E CA -0.250 56.092 56.400 -0.097 0.000 0.776 155 E CB 1.720 31.389 29.700 -0.050 0.000 1.094 155 E HN 0.776 nan 8.360 nan 0.000 0.402 156 L N 1.365 122.518 121.223 -0.116 0.000 2.093 156 L HA -0.092 4.243 4.340 -0.008 0.000 0.208 156 L C 1.339 178.157 176.870 -0.085 0.000 1.085 156 L CA 1.173 55.941 54.840 -0.121 0.000 0.755 156 L CB -0.351 41.627 42.059 -0.135 0.000 0.904 156 L HN 0.419 nan 8.230 nan 0.000 0.435 157 T N -3.208 111.310 114.554 -0.059 0.000 2.930 157 T HA 0.411 4.756 4.350 -0.008 0.000 0.290 157 T C 0.078 174.758 174.700 -0.033 0.000 1.052 157 T CA -1.067 61.005 62.100 -0.046 0.000 1.017 157 T CB 1.759 70.606 68.868 -0.034 0.000 1.137 157 T HN -0.111 nan 8.240 nan 0.000 0.511 158 R N 0.742 121.224 120.500 -0.031 0.000 2.537 158 R HA 0.310 4.645 4.340 -0.008 0.000 0.281 158 R C -0.841 175.452 176.300 -0.011 0.000 0.988 158 R CA 0.087 56.173 56.100 -0.023 0.000 1.077 158 R CB -0.087 30.198 30.300 -0.024 0.000 0.932 158 R HN 0.545 nan 8.270 nan 0.000 0.409 159 V N 2.692 122.602 119.914 -0.007 0.000 2.623 159 V HA 0.170 4.285 4.120 -0.008 0.000 0.304 159 V C 0.199 176.294 176.094 0.002 0.000 1.054 159 V CA -0.815 61.487 62.300 0.003 0.000 0.882 159 V CB 2.118 33.947 31.823 0.009 0.000 1.002 159 V HN 0.929 nan 8.190 nan 0.000 0.424 160 S N 2.709 118.411 115.700 0.004 0.000 2.645 160 S HA 0.295 4.761 4.470 -0.008 0.000 0.266 160 S C 1.480 176.084 174.600 0.007 0.000 1.258 160 S CA 0.035 58.236 58.200 0.003 0.000 0.990 160 S CB 1.315 64.517 63.200 0.003 0.000 0.967 160 S HN 0.902 nan 8.310 nan 0.000 0.556 161 S N 2.282 117.986 115.700 0.006 0.000 2.380 161 S HA -0.350 4.116 4.470 -0.008 0.000 0.229 161 S C 1.552 176.159 174.600 0.012 0.000 1.050 161 S CA 1.913 60.119 58.200 0.009 0.000 1.100 161 S CB -1.601 61.604 63.200 0.007 0.000 0.984 161 S HN 0.999 nan 8.310 nan 0.000 0.434 162 N N 2.100 120.807 118.700 0.012 0.000 2.588 162 N HA 0.144 4.879 4.740 -0.008 0.000 0.190 162 N C 1.166 176.687 175.510 0.018 0.000 1.094 162 N CA 1.050 54.108 53.050 0.014 0.000 0.921 162 N CB -0.860 37.635 38.487 0.013 0.000 0.959 162 N HN 0.767 nan 8.380 nan 0.000 0.448 163 G N -2.293 106.518 108.800 0.019 0.000 2.157 163 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.239 163 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.239 163 G C -0.076 174.840 174.900 0.026 0.000 0.982 163 G CA 0.155 45.270 45.100 0.025 0.000 0.650 163 G HN 0.472 nan 8.290 nan 0.000 0.527 164 S N 2.305 118.018 115.700 0.021 0.000 2.586 164 S HA 0.635 5.100 4.470 -0.008 0.000 0.274 164 S C -1.818 172.794 174.600 0.020 0.000 1.281 164 S CA -0.794 57.419 58.200 0.023 0.000 1.035 164 S CB 1.878 65.089 63.200 0.019 0.000 0.962 164 S HN 0.342 nan 8.310 nan 0.000 0.512 165 P HA 0.318 nan 4.420 nan 0.000 0.281 165 P C -1.182 176.123 177.300 0.009 0.000 1.249 165 P CA -0.333 62.779 63.100 0.020 0.000 0.810 165 P CB 0.553 32.273 31.700 0.033 0.000 1.008 166 Q N 1.602 121.401 119.800 -0.002 0.000 2.266 166 Q HA 0.609 4.944 4.340 -0.008 0.000 0.261 166 Q C 0.582 176.568 176.000 -0.024 0.000 0.985 166 Q CA -0.552 55.242 55.803 -0.014 0.000 0.873 166 Q CB 0.888 29.615 28.738 -0.019 0.000 1.306 166 Q HN 0.684 nan 8.270 nan 0.000 0.447 167 G N -0.420 108.356 108.800 -0.040 0.000 2.616 167 G HA2 0.420 4.375 3.960 -0.008 0.000 0.268 167 G HA3 0.420 4.375 3.960 -0.008 0.000 0.268 167 G C 0.486 175.347 174.900 -0.065 0.000 1.213 167 G CA 0.408 45.471 45.100 -0.063 0.000 0.926 167 G HN 1.691 nan 8.290 nan 0.000 0.523 168 S N -1.685 113.967 115.700 -0.080 0.000 3.549 168 S HA -0.175 4.290 4.470 -0.008 0.000 0.366 168 S C 0.523 175.088 174.600 -0.058 0.000 1.012 168 S CA 1.013 59.170 58.200 -0.072 0.000 1.141 168 S CB -1.324 61.832 63.200 -0.073 0.000 0.910 168 S HN 1.010 nan 8.310 nan 0.000 0.471 169 S N -0.263 115.405 115.700 -0.053 0.000 2.578 169 S HA 0.822 5.287 4.470 -0.008 0.000 0.301 169 S C -0.400 174.167 174.600 -0.056 0.000 1.091 169 S CA -0.468 57.702 58.200 -0.050 0.000 1.032 169 S CB 1.522 64.698 63.200 -0.041 0.000 1.064 169 S HN 0.349 nan 8.310 nan 0.000 0.508 170 V N 2.007 121.883 119.914 -0.063 0.000 2.817 170 V HA 0.816 4.931 4.120 -0.008 0.000 0.303 170 V C 0.174 176.219 176.094 -0.083 0.000 1.151 170 V CA -0.326 61.928 62.300 -0.077 0.000 0.929 170 V CB 1.712 33.483 31.823 -0.086 0.000 1.030 170 V HN 1.091 nan 8.190 nan 0.000 0.427 171 G N 3.502 112.245 108.800 -0.095 0.000 2.720 171 G HA2 0.809 4.765 3.960 -0.008 0.000 0.295 171 G HA3 0.809 4.765 3.960 -0.008 0.000 0.295 171 G C -1.633 173.202 174.900 -0.108 0.000 1.437 171 G CA -0.754 44.288 45.100 -0.096 0.000 0.886 171 G HN 0.579 nan 8.290 nan 0.000 0.509 172 R N -0.777 119.667 120.500 -0.093 0.000 2.799 172 R HA 0.819 5.154 4.340 -0.008 0.000 0.270 172 R C -1.161 175.106 176.300 -0.056 0.000 1.010 172 R CA -0.879 55.185 56.100 -0.060 0.000 0.916 172 R CB 2.655 32.944 30.300 -0.018 0.000 1.228 172 R HN 0.891 nan 8.270 nan 0.000 0.469 173 A N 1.987 124.776 122.820 -0.053 0.000 2.402 173 A HA 0.600 4.915 4.320 -0.008 0.000 0.291 173 A C -1.597 175.998 177.584 0.019 0.000 1.051 173 A CA -0.553 51.457 52.037 -0.044 0.000 0.716 173 A CB 0.846 19.776 19.000 -0.116 0.000 1.223 173 A HN 0.354 nan 8.150 nan 0.000 0.425 174 L N 2.127 123.396 121.223 0.077 0.000 2.334 174 L HA 0.591 4.926 4.340 -0.008 0.000 0.276 174 L C -0.139 176.836 176.870 0.175 0.000 1.014 174 L CA -0.417 54.480 54.840 0.094 0.000 0.815 174 L CB 1.276 43.340 42.059 0.009 0.000 1.268 174 L HN 0.687 nan 8.230 nan 0.000 0.428 175 F N 1.154 121.133 119.950 0.049 0.000 2.529 175 F HA 0.043 4.574 4.527 0.008 0.000 0.365 175 F C 1.097 176.865 175.800 -0.053 0.000 1.102 175 F CA -0.017 57.899 58.000 -0.140 0.000 1.271 175 F CB 0.436 39.146 39.000 -0.484 0.000 1.120 175 F HN 0.499 nan 8.300 nan 0.000 0.579 176 Y N 4.263 124.009 120.300 -0.923 0.000 2.114 176 Y HA -0.047 4.477 4.550 -0.045 0.000 0.282 176 Y C 1.282 176.862 175.900 -0.533 0.000 1.165 176 Y CA 1.610 59.318 58.100 -0.653 0.000 1.148 176 Y CB -0.490 37.610 38.460 -0.599 0.000 0.972 176 Y HN 0.595 nan 8.280 nan 0.000 0.504 177 A N 0.607 123.089 122.820 -0.563 0.000 2.340 177 A HA 0.409 4.724 4.320 -0.008 0.000 0.268 177 A C -2.460 175.160 177.584 0.060 0.000 1.100 177 A CA -1.431 50.539 52.037 -0.112 0.000 0.803 177 A CB -0.200 18.849 19.000 0.082 0.000 1.043 177 A HN 0.143 nan 8.150 nan 0.000 0.488 178 P HA 0.359 nan 4.420 nan 0.000 0.274 178 P C -0.962 176.601 177.300 0.438 0.000 1.231 178 P CA -0.176 63.056 63.100 0.220 0.000 0.790 178 P CB 0.959 32.753 31.700 0.156 0.000 0.951 179 V N 2.121 122.269 119.914 0.390 0.000 2.448 179 V HA 0.189 4.304 4.120 -0.008 0.000 0.295 179 V C 0.067 176.191 176.094 0.048 0.000 1.025 179 V CA -0.506 61.976 62.300 0.304 0.000 0.859 179 V CB 1.102 33.085 31.823 0.267 0.000 0.988 179 V HN 0.584 nan 8.190 nan 0.000 0.431 180 H N 3.981 122.760 119.070 -0.485 0.000 3.118 180 H HA 0.176 4.729 4.556 -0.004 0.000 0.266 180 H C 0.962 176.013 175.328 -0.461 0.000 1.465 180 H CA -0.541 54.827 56.048 -1.133 0.000 1.460 180 H CB 0.685 29.602 29.762 -1.409 0.000 1.661 180 H HN 0.638 nan 8.280 nan 0.000 0.516 181 I N 5.728 126.212 120.570 -0.144 0.000 2.394 181 I HA -0.133 4.032 4.170 -0.008 0.000 0.251 181 I C 0.350 176.568 176.117 0.169 0.000 1.136 181 I CA 0.901 62.244 61.300 0.072 0.000 1.425 181 I CB -0.067 38.020 38.000 0.145 0.000 1.079 181 I HN 0.589 nan 8.210 nan 0.000 0.425 182 W N -0.340 120.911 121.300 -0.081 0.000 3.025 182 W HA 0.598 5.256 4.660 -0.003 0.000 0.343 182 W C -1.108 175.269 176.519 -0.236 0.000 1.246 182 W CA -0.799 56.481 57.345 -0.108 0.000 1.178 182 W CB 0.843 30.318 29.460 0.024 0.000 1.463 182 W HN -0.068 nan 8.180 nan 0.000 0.578 183 E N 0.699 121.070 120.200 0.285 0.000 2.677 183 E HA 0.187 4.532 4.350 -0.008 0.000 0.330 183 E C 0.071 176.839 176.600 0.279 0.000 0.933 183 E CA -0.109 56.388 56.400 0.161 0.000 0.797 183 E CB 1.737 31.273 29.700 -0.272 0.000 1.326 183 E HN 0.393 nan 8.360 nan 0.000 0.404 184 S N 1.820 117.742 115.700 0.369 0.000 2.392 184 S HA -0.250 4.215 4.470 -0.008 0.000 0.232 184 S C 1.619 176.287 174.600 0.113 0.000 1.041 184 S CA 1.813 60.136 58.200 0.206 0.000 1.026 184 S CB -0.431 62.879 63.200 0.184 0.000 0.845 184 S HN 0.628 nan 8.310 nan 0.000 0.465 185 S N 1.316 117.076 115.700 0.099 0.000 2.660 185 S HA 0.469 4.934 4.470 -0.008 0.000 0.228 185 S C 0.480 175.103 174.600 0.039 0.000 0.966 185 S CA 0.060 58.297 58.200 0.062 0.000 0.940 185 S CB -0.471 62.765 63.200 0.060 0.000 0.773 185 S HN 0.602 nan 8.310 nan 0.000 0.535 186 A N 0.735 123.579 122.820 0.039 0.000 2.301 186 A HA 0.686 5.001 4.320 -0.008 0.000 0.312 186 A C 1.006 178.600 177.584 0.016 0.000 1.182 186 A CA -0.758 51.290 52.037 0.017 0.000 0.826 186 A CB 1.013 20.015 19.000 0.003 0.000 1.134 186 A HN 0.164 nan 8.150 nan 0.000 0.501 187 V N 2.052 121.967 119.914 0.002 0.000 2.446 187 V HA -0.001 4.114 4.120 -0.008 0.000 0.244 187 V C 0.440 176.524 176.094 -0.016 0.000 1.039 187 V CA 1.229 63.525 62.300 -0.007 0.000 1.045 187 V CB -0.249 31.566 31.823 -0.012 0.000 0.681 187 V HN 0.565 nan 8.190 nan 0.000 0.459 188 V N 0.485 120.388 119.914 -0.017 0.000 2.488 188 V HA 0.792 4.907 4.120 -0.008 0.000 0.293 188 V C -0.381 175.707 176.094 -0.010 0.000 1.027 188 V CA -0.479 61.804 62.300 -0.029 0.000 0.862 188 V CB 1.289 33.084 31.823 -0.048 0.000 1.008 188 V HN 0.296 nan 8.190 nan 0.000 0.428 189 A N 4.115 126.945 122.820 0.017 0.000 2.318 189 A HA 1.006 5.321 4.320 -0.008 0.000 0.324 189 A C -0.024 177.612 177.584 0.086 0.000 1.170 189 A CA -0.180 51.904 52.037 0.079 0.000 0.810 189 A CB 1.416 20.515 19.000 0.165 0.000 1.198 189 A HN 1.334 nan 8.150 nan 0.000 0.484 190 S N 0.630 116.395 115.700 0.108 0.000 2.552 190 S HA 0.831 5.297 4.470 -0.008 0.000 0.272 190 S C -0.830 173.840 174.600 0.118 0.000 1.150 190 S CA -0.655 57.575 58.200 0.050 0.000 0.849 190 S CB 0.883 64.030 63.200 -0.088 0.000 1.113 190 S HN 1.854 nan 8.310 nan 0.000 0.458 191 F N -0.857 119.123 119.950 0.050 0.000 2.685 191 F HA 0.967 5.491 4.527 -0.005 0.000 0.315 191 F C -1.116 174.617 175.800 -0.112 0.000 1.126 191 F CA -0.823 57.100 58.000 -0.129 0.000 0.950 191 F CB 1.159 40.155 39.000 -0.007 0.000 1.360 191 F HN 0.979 nan 8.300 nan 0.000 0.469 192 E N 1.385 121.586 120.200 0.003 0.000 2.390 192 E HA 0.830 5.175 4.350 -0.008 0.000 0.280 192 E C -2.052 174.542 176.600 -0.010 0.000 0.992 192 E CA -1.347 55.055 56.400 0.003 0.000 0.790 192 E CB 2.084 31.728 29.700 -0.093 0.000 1.248 192 E HN 1.292 nan 8.360 nan 0.000 0.447 193 A N 1.189 124.024 122.820 0.024 0.000 2.587 193 A HA 0.865 5.180 4.320 -0.008 0.000 0.293 193 A C -1.075 176.567 177.584 0.097 0.000 1.087 193 A CA -0.629 51.444 52.037 0.060 0.000 0.692 193 A CB 2.353 21.217 19.000 -0.227 0.000 1.291 193 A HN 0.523 nan 8.150 nan 0.000 0.407 194 T N 1.203 115.914 114.554 0.262 0.000 3.041 194 T HA 0.675 5.020 4.350 -0.008 0.000 0.321 194 T C -1.244 173.722 174.700 0.444 0.000 1.184 194 T CA -0.209 62.001 62.100 0.184 0.000 1.050 194 T CB 0.886 69.825 68.868 0.118 0.000 1.159 194 T HN 1.334 nan 8.240 nan 0.000 0.469 195 F N -0.585 119.483 119.950 0.197 0.000 2.631 195 F HA 0.818 5.341 4.527 -0.006 0.000 0.308 195 F C -0.340 175.580 175.800 0.201 0.000 1.097 195 F CA -1.114 57.055 58.000 0.282 0.000 0.952 195 F CB 1.075 40.228 39.000 0.255 0.000 1.307 195 F HN 0.546 nan 8.300 nan 0.000 0.450 196 T N 0.516 115.300 114.554 0.383 0.000 2.888 196 T HA 0.847 5.192 4.350 -0.008 0.000 0.284 196 T C -0.954 173.957 174.700 0.351 0.000 1.017 196 T CA -0.566 61.615 62.100 0.136 0.000 1.022 196 T CB 1.758 70.652 68.868 0.042 0.000 1.013 196 T HN 0.937 nan 8.240 nan 0.000 0.465 197 F N 0.532 120.602 119.950 0.199 0.000 2.664 197 F HA 0.858 5.380 4.527 -0.008 0.000 0.317 197 F C -1.744 174.166 175.800 0.183 0.000 1.108 197 F CA -1.952 56.185 58.000 0.229 0.000 0.957 197 F CB 1.406 40.588 39.000 0.304 0.000 1.365 197 F HN 0.586 nan 8.300 nan 0.000 0.475 198 L N 3.048 124.496 121.223 0.374 0.000 2.485 198 L HA 0.551 4.887 4.340 -0.008 0.000 0.260 198 L C -1.518 175.552 176.870 0.332 0.000 0.998 198 L CA -0.905 54.099 54.840 0.274 0.000 0.883 198 L CB 0.888 43.048 42.059 0.168 0.000 1.196 198 L HN 0.677 nan 8.230 nan 0.000 0.443 199 I N 4.906 125.738 120.570 0.436 0.000 2.297 199 I HA 0.363 4.528 4.170 -0.008 0.000 0.291 199 I C 0.004 176.255 176.117 0.224 0.000 1.033 199 I CA -0.278 61.223 61.300 0.336 0.000 1.253 199 I CB 0.795 39.040 38.000 0.408 0.000 1.396 199 I HN 0.504 nan 8.210 nan 0.000 0.476 200 K N 5.502 125.997 120.400 0.157 0.000 2.471 200 K HA 0.498 4.813 4.320 -0.008 0.000 0.252 200 K C -1.415 175.237 176.600 0.087 0.000 0.938 200 K CA -0.316 56.035 56.287 0.107 0.000 0.796 200 K CB 2.093 34.648 32.500 0.092 0.000 1.161 200 K HN 0.529 nan 8.250 nan 0.000 0.425 201 S N 4.702 120.444 115.700 0.071 0.000 2.557 201 S HA 0.475 4.940 4.470 -0.008 0.000 0.291 201 S C -1.847 172.784 174.600 0.052 0.000 1.116 201 S CA -1.533 56.708 58.200 0.069 0.000 0.992 201 S CB 1.494 64.745 63.200 0.085 0.000 1.028 201 S HN 0.597 nan 8.310 nan 0.000 0.484 202 P HA 0.017 nan 4.420 nan 0.000 0.220 202 P C -0.105 177.223 177.300 0.046 0.000 1.152 202 P CA 0.717 63.843 63.100 0.042 0.000 0.812 202 P CB -0.430 31.295 31.700 0.041 0.000 0.792 203 D N -0.356 120.085 120.400 0.069 0.000 2.354 203 D HA 0.097 4.732 4.640 -0.008 0.000 0.247 203 D C 1.270 177.602 176.300 0.053 0.000 1.138 203 D CA -0.537 53.512 54.000 0.082 0.000 0.958 203 D CB 0.189 41.078 40.800 0.150 0.000 1.144 203 D HN -0.137 nan 8.370 nan 0.000 0.458 204 S N -1.006 114.716 115.700 0.037 0.000 2.419 204 S HA -0.196 4.269 4.470 -0.008 0.000 0.233 204 S C 0.675 175.228 174.600 -0.078 0.000 1.016 204 S CA 0.810 58.995 58.200 -0.024 0.000 0.974 204 S CB -0.476 62.711 63.200 -0.022 0.000 0.786 204 S HN 0.604 nan 8.310 nan 0.000 0.492 205 H N 2.479 121.498 119.070 -0.085 0.000 2.791 205 H HA 0.444 4.995 4.556 -0.008 0.000 0.272 205 H C -2.903 172.409 175.328 -0.027 0.000 1.188 205 H CA -2.451 53.526 56.048 -0.119 0.000 1.436 205 H CB 1.278 30.838 29.762 -0.338 0.000 1.467 205 H HN 0.211 nan 8.280 nan 0.000 0.500 206 P HA 0.365 nan 4.420 nan 0.000 0.272 206 P C -0.859 176.603 177.300 0.271 0.000 1.223 206 P CA -0.295 62.930 63.100 0.208 0.000 0.784 206 P CB 1.873 33.657 31.700 0.141 0.000 0.923 207 A N 1.633 124.560 122.820 0.177 0.000 2.612 207 A HA 0.464 4.779 4.320 -0.008 0.000 0.293 207 A C -0.363 177.270 177.584 0.083 0.000 1.075 207 A CA -0.408 51.703 52.037 0.123 0.000 0.680 207 A CB 0.738 19.681 19.000 -0.094 0.000 1.279 207 A HN 0.394 nan 8.150 nan 0.000 0.411 208 D N -0.703 119.738 120.400 0.069 0.000 2.454 208 D HA 0.447 5.082 4.640 -0.008 0.000 0.219 208 D C 0.696 177.075 176.300 0.131 0.000 1.081 208 D CA 1.484 55.547 54.000 0.105 0.000 0.867 208 D CB 0.950 41.784 40.800 0.057 0.000 1.054 208 D HN 1.226 nan 8.370 nan 0.000 0.500 209 G N -0.231 108.627 108.800 0.097 0.000 2.368 209 G HA2 0.231 4.186 3.960 -0.008 0.000 0.302 209 G HA3 0.231 4.186 3.960 -0.008 0.000 0.302 209 G C -1.791 173.117 174.900 0.014 0.000 1.329 209 G CA -0.954 44.201 45.100 0.091 0.000 0.935 209 G HN 0.002 nan 8.290 nan 0.000 0.590 210 I N 0.048 120.597 120.570 -0.035 0.000 2.828 210 I HA 0.782 4.947 4.170 -0.008 0.000 0.302 210 I C 0.197 176.253 176.117 -0.102 0.000 1.101 210 I CA -1.053 60.178 61.300 -0.113 0.000 1.031 210 I CB 2.179 40.066 38.000 -0.188 0.000 1.231 210 I HN 1.170 nan 8.210 nan 0.000 0.427 211 A N 3.699 126.447 122.820 -0.119 0.000 2.574 211 A HA 0.698 5.013 4.320 -0.008 0.000 0.297 211 A C -1.693 175.882 177.584 -0.014 0.000 1.062 211 A CA -0.409 51.620 52.037 -0.014 0.000 0.686 211 A CB 1.629 20.639 19.000 0.017 0.000 1.285 211 A HN 0.574 nan 8.150 nan 0.000 0.403 212 F N 2.803 122.746 119.950 -0.010 0.000 2.421 212 F HA 0.797 5.319 4.527 -0.007 0.000 0.337 212 F C -0.793 175.075 175.800 0.113 0.000 1.105 212 F CA -1.178 56.799 58.000 -0.039 0.000 1.049 212 F CB 0.849 39.941 39.000 0.153 0.000 1.139 212 F HN 0.630 nan 8.300 nan 0.000 0.479 213 F N 5.159 124.527 119.950 -0.969 0.000 2.643 213 F HA 0.795 5.315 4.527 -0.012 0.000 0.314 213 F C -1.990 173.343 175.800 -0.778 0.000 1.096 213 F CA -1.653 55.949 58.000 -0.664 0.000 0.953 213 F CB 1.293 40.060 39.000 -0.388 0.000 1.345 213 F HN 0.277 nan 8.300 nan 0.000 0.468 214 I N 2.647 123.039 120.570 -0.297 0.000 2.466 214 I HA 0.563 4.729 4.170 -0.008 0.000 0.289 214 I C -0.722 175.410 176.117 0.025 0.000 1.026 214 I CA -0.540 60.602 61.300 -0.264 0.000 1.078 214 I CB 2.020 39.895 38.000 -0.208 0.000 1.249 214 I HN 0.923 nan 8.210 nan 0.000 0.429 215 S N 4.598 120.332 115.700 0.057 0.000 2.732 215 S HA 0.514 4.979 4.470 -0.008 0.000 0.293 215 S C -0.724 173.914 174.600 0.064 0.000 1.159 215 S CA -1.053 57.210 58.200 0.105 0.000 0.847 215 S CB 1.695 65.003 63.200 0.179 0.000 1.169 215 S HN 0.651 nan 8.310 nan 0.000 0.501 216 N N 0.472 119.206 118.700 0.056 0.000 2.416 216 N HA 0.082 4.817 4.740 -0.008 0.000 0.246 216 N C 1.269 176.796 175.510 0.030 0.000 1.260 216 N CA -0.313 52.766 53.050 0.048 0.000 0.897 216 N CB 0.193 38.701 38.487 0.035 0.000 1.110 216 N HN 0.725 nan 8.380 nan 0.000 0.439 217 I N -0.336 120.248 120.570 0.023 0.000 2.335 217 I HA -0.273 3.892 4.170 -0.008 0.000 0.251 217 I C 0.965 177.056 176.117 -0.043 0.000 1.129 217 I CA 1.424 62.718 61.300 -0.010 0.000 1.402 217 I CB -0.539 37.446 38.000 -0.026 0.000 1.069 217 I HN 0.575 nan 8.210 nan 0.000 0.424 218 D N 0.608 120.985 120.400 -0.038 0.000 2.561 218 D HA 0.040 4.676 4.640 -0.008 0.000 0.232 218 D C 0.471 176.745 176.300 -0.044 0.000 1.198 218 D CA -0.120 53.849 54.000 -0.053 0.000 0.826 218 D CB 0.022 40.790 40.800 -0.054 0.000 0.992 218 D HN 0.020 nan 8.370 nan 0.000 0.490 219 S N 0.226 115.909 115.700 -0.029 0.000 2.580 219 S HA 0.477 4.942 4.470 -0.008 0.000 0.274 219 S C -0.044 174.520 174.600 -0.060 0.000 1.329 219 S CA -0.359 57.816 58.200 -0.041 0.000 1.036 219 S CB 0.448 63.640 63.200 -0.013 0.000 0.919 219 S HN 0.437 nan 8.310 nan 0.000 0.515 220 S N 3.505 119.146 115.700 -0.098 0.000 2.579 220 S HA 0.523 4.989 4.470 -0.008 0.000 0.272 220 S C -0.635 173.874 174.600 -0.151 0.000 1.141 220 S CA -1.001 57.136 58.200 -0.106 0.000 0.843 220 S CB 0.438 63.588 63.200 -0.082 0.000 1.122 220 S HN 0.694 nan 8.310 nan 0.000 0.468 221 I N 2.296 122.774 120.570 -0.153 0.000 2.752 221 I HA 0.134 4.299 4.170 -0.008 0.000 0.286 221 I C -2.148 173.886 176.117 -0.139 0.000 1.180 221 I CA -1.089 60.105 61.300 -0.176 0.000 1.404 221 I CB -0.276 37.636 38.000 -0.148 0.000 1.389 221 I HN 0.429 nan 8.210 nan 0.000 0.549 222 P HA 0.059 nan 4.420 nan 0.000 0.269 222 P C -0.624 176.626 177.300 -0.082 0.000 1.209 222 P CA -0.174 62.864 63.100 -0.104 0.000 0.776 222 P CB 0.485 32.124 31.700 -0.102 0.000 0.876 223 S N 1.568 117.232 115.700 -0.061 0.000 2.560 223 S HA 0.340 4.805 4.470 -0.008 0.000 0.284 223 S C 1.569 176.142 174.600 -0.045 0.000 1.327 223 S CA 0.545 58.715 58.200 -0.052 0.000 1.055 223 S CB -0.161 63.015 63.200 -0.041 0.000 0.868 223 S HN 0.941 nan 8.310 nan 0.000 0.506 224 G N 1.868 110.641 108.800 -0.046 0.000 2.189 224 G HA2 -0.349 3.607 3.960 -0.008 0.000 0.267 224 G HA3 -0.349 3.607 3.960 -0.008 0.000 0.267 224 G C 0.605 175.481 174.900 -0.040 0.000 0.975 224 G CA 0.425 45.501 45.100 -0.040 0.000 0.644 224 G HN 1.325 nan 8.290 nan 0.000 0.537 225 S N 0.756 116.425 115.700 -0.052 0.000 3.048 225 S HA 0.404 4.870 4.470 -0.008 0.000 0.254 225 S C 1.109 175.675 174.600 -0.057 0.000 1.084 225 S CA 0.893 59.062 58.200 -0.052 0.000 1.195 225 S CB -0.639 62.512 63.200 -0.081 0.000 0.870 225 S HN 1.330 nan 8.310 nan 0.000 0.483 226 T N -2.077 112.447 114.554 -0.050 0.000 2.793 226 T HA 0.679 5.024 4.350 -0.008 0.000 0.299 226 T C 1.349 176.026 174.700 -0.038 0.000 1.038 226 T CA -0.141 61.927 62.100 -0.052 0.000 0.948 226 T CB -0.041 68.793 68.868 -0.056 0.000 1.231 226 T HN 1.177 nan 8.240 nan 0.000 0.538 227 G N 1.741 110.516 108.800 -0.043 0.000 2.611 227 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.301 227 G HA3 -0.406 3.549 3.960 -0.008 0.000 0.301 227 G C 0.806 175.712 174.900 0.009 0.000 1.233 227 G CA 1.041 46.121 45.100 -0.033 0.000 0.993 227 G HN 1.248 nan 8.290 nan 0.000 0.553 228 R N 0.583 121.106 120.500 0.037 0.000 2.293 228 R HA 0.215 4.550 4.340 -0.008 0.000 0.219 228 R C 2.235 178.586 176.300 0.085 0.000 1.091 228 R CA 1.830 57.979 56.100 0.082 0.000 1.004 228 R CB -0.409 29.951 30.300 0.100 0.000 0.865 228 R HN 0.476 nan 8.270 nan 0.000 0.469 229 L N 0.929 122.191 121.223 0.064 0.000 2.591 229 L HA 0.212 4.547 4.340 -0.008 0.000 0.228 229 L C 0.573 177.485 176.870 0.071 0.000 1.133 229 L CA -0.049 54.855 54.840 0.107 0.000 0.880 229 L CB -0.261 41.845 42.059 0.079 0.000 1.033 229 L HN 0.204 nan 8.230 nan 0.000 0.450 230 L N 0.590 121.824 121.223 0.020 0.000 4.137 230 L HA -0.326 4.009 4.340 -0.008 0.000 0.421 230 L C 1.233 178.017 176.870 -0.143 0.000 1.162 230 L CA 0.485 55.303 54.840 -0.037 0.000 0.978 230 L CB -2.357 39.703 42.059 0.002 0.000 1.957 230 L HN 0.592 nan 8.230 nan 0.000 0.978 231 G N -1.227 107.479 108.800 -0.157 0.000 2.155 231 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.257 231 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.257 231 G C 0.621 175.275 174.900 -0.410 0.000 0.983 231 G CA 0.601 45.557 45.100 -0.239 0.000 0.676 231 G HN 0.434 nan 8.290 nan 0.000 0.528 232 L N -2.220 118.712 121.223 -0.484 0.000 2.445 232 L HA 0.484 4.819 4.340 -0.008 0.000 0.207 232 L C 0.873 177.140 176.870 -1.004 0.000 1.053 232 L CA 0.199 54.492 54.840 -0.912 0.000 0.841 232 L CB 0.097 41.405 42.059 -1.252 0.000 1.074 232 L HN 0.123 nan 8.230 nan 0.000 0.479 233 F N 0.058 119.927 119.950 -0.135 0.000 2.538 233 F HA 0.396 4.920 4.527 -0.005 0.000 0.325 233 F C -1.598 174.156 175.800 -0.077 0.000 1.066 233 F CA -2.228 55.715 58.000 -0.094 0.000 0.946 233 F CB 0.371 39.331 39.000 -0.067 0.000 1.199 233 F HN -0.274 nan 8.300 nan 0.000 0.473 234 P HA 0.023 nan 4.420 nan 0.000 0.231 234 P C -0.819 176.512 177.300 0.051 0.000 1.168 234 P CA 0.962 64.090 63.100 0.045 0.000 0.779 234 P CB 0.242 31.959 31.700 0.028 0.000 0.844 235 D N -2.020 118.429 120.400 0.080 0.000 2.692 235 D HA 0.389 5.024 4.640 -0.008 0.000 0.303 235 D C -0.582 175.733 176.300 0.026 0.000 1.278 235 D CA -0.947 53.077 54.000 0.040 0.000 0.852 235 D CB -0.088 40.723 40.800 0.018 0.000 1.375 235 D HN -0.180 nan 8.370 nan 0.000 0.453 236 A N -0.181 122.635 122.820 -0.006 0.000 2.532 236 A HA 0.249 4.564 4.320 -0.008 0.000 0.273 236 A C 0.079 177.621 177.584 -0.069 0.000 1.342 236 A CA -0.434 51.581 52.037 -0.038 0.000 0.929 236 A CB -1.407 17.581 19.000 -0.019 0.000 1.051 236 A HN 0.437 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.657 118.700 -0.071 0.000 1.763 237 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.044 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667