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 2h1u_1_A 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 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.830 31.823 0.012 0.000 1.184 17 V N 3.271 123.214 119.914 0.048 0.000 2.546 17 V HA 0.681 4.801 4.120 -0.001 0.000 0.284 17 V C 1.347 177.472 176.094 0.051 0.000 1.050 17 V CA 0.949 63.276 62.300 0.047 0.000 0.981 17 V CB 1.124 32.974 31.823 0.045 0.000 0.990 17 V HN 1.654 nan 8.190 nan 0.000 0.474 18 G N 3.516 112.346 108.800 0.049 0.000 2.198 18 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.260 18 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.260 18 G C 0.468 175.411 174.900 0.071 0.000 1.025 18 G CA 0.093 45.227 45.100 0.056 0.000 0.769 18 G HN 1.322 nan 8.290 nan 0.000 0.507 19 G N -1.064 107.774 108.800 0.064 0.000 2.557 19 G HA2 0.854 4.813 3.960 -0.001 0.000 0.292 19 G HA3 0.854 4.813 3.960 -0.001 0.000 0.292 19 G C 0.274 175.216 174.900 0.070 0.000 1.237 19 G CA 0.552 45.697 45.100 0.075 0.000 0.978 19 G HN 1.344 nan 8.290 nan 0.000 0.498 20 T N -2.536 112.065 114.554 0.079 0.000 2.924 20 T HA 0.532 4.882 4.350 -0.001 0.000 0.291 20 T C -0.367 174.363 174.700 0.050 0.000 1.045 20 T CA -0.754 61.386 62.100 0.066 0.000 1.015 20 T CB 2.225 71.142 68.868 0.081 0.000 1.103 20 T HN 0.547 nan 8.240 nan 0.000 0.496 21 E N 0.836 121.064 120.200 0.047 0.000 2.366 21 E HA 0.424 4.773 4.350 -0.001 0.000 0.266 21 E C 0.252 176.903 176.600 0.084 0.000 1.015 21 E CA -0.657 55.775 56.400 0.053 0.000 0.906 21 E CB 0.481 30.227 29.700 0.078 0.000 0.979 21 E HN 0.855 nan 8.360 nan 0.000 0.443 22 A N 3.719 126.604 122.820 0.109 0.000 2.462 22 A HA 0.018 4.337 4.320 -0.001 0.000 0.243 22 A C 0.187 177.863 177.584 0.153 0.000 1.076 22 A CA -0.212 51.921 52.037 0.160 0.000 0.773 22 A CB 0.933 20.096 19.000 0.271 0.000 1.010 22 A HN 0.663 nan 8.150 nan 0.000 0.493 23 Q N 1.185 120.981 119.800 -0.006 0.000 2.395 23 Q HA 0.047 4.386 4.340 -0.001 0.000 0.271 23 Q C 1.474 177.419 176.000 -0.092 0.000 1.026 23 Q CA 0.788 56.543 55.803 -0.081 0.000 0.900 23 Q CB 0.477 29.122 28.738 -0.157 0.000 1.266 23 Q HN 0.832 nan 8.270 nan 0.000 0.430 24 R N 1.650 122.028 120.500 -0.204 0.000 2.170 24 R HA -0.193 4.146 4.340 -0.001 0.000 0.242 24 R C 0.860 177.189 176.300 0.048 0.000 1.145 24 R CA 2.178 58.161 56.100 -0.195 0.000 0.984 24 R CB -0.004 30.178 30.300 -0.196 0.000 0.869 24 R HN 0.855 nan 8.270 nan 0.000 0.455 25 N N -1.649 117.007 118.700 -0.074 0.000 2.200 25 N HA 0.061 4.801 4.740 -0.001 0.000 0.224 25 N C 0.404 175.739 175.510 -0.292 0.000 1.179 25 N CA -0.139 52.815 53.050 -0.159 0.000 0.877 25 N CB 0.649 38.973 38.487 -0.273 0.000 1.072 25 N HN -0.112 nan 8.380 nan 0.000 0.519 26 S N -0.444 115.001 115.700 -0.425 0.000 2.387 26 S HA 0.055 4.524 4.470 -0.001 0.000 0.226 26 S C -0.335 173.621 174.600 -1.074 0.000 1.026 26 S CA 0.668 58.313 58.200 -0.924 0.000 0.972 26 S CB -0.159 62.252 63.200 -1.314 0.000 0.814 26 S HN 0.623 nan 8.310 nan 0.000 0.477 27 W N 1.653 122.843 121.300 -0.183 0.000 1.890 27 W HA 0.378 5.037 4.660 -0.001 0.000 0.293 27 W C -2.285 174.218 176.519 -0.025 0.000 0.895 27 W CA -1.499 55.733 57.345 -0.190 0.000 1.968 27 W CB 0.467 29.772 29.460 -0.259 0.000 2.198 27 W HN 0.070 nan 8.180 nan 0.000 0.401 28 P HA -0.134 nan 4.420 nan 0.000 0.234 28 P C 1.366 178.765 177.300 0.166 0.000 1.167 28 P CA 1.332 64.508 63.100 0.128 0.000 0.763 28 P CB 0.262 31.983 31.700 0.034 0.000 0.835 29 S N -1.952 113.873 115.700 0.208 0.000 2.548 29 S HA 0.013 4.482 4.470 -0.001 0.000 0.215 29 S C 1.066 175.797 174.600 0.218 0.000 0.976 29 S CA -0.318 58.001 58.200 0.199 0.000 0.908 29 S CB -0.669 62.655 63.200 0.206 0.000 0.781 29 S HN 0.063 nan 8.310 nan 0.000 0.519 30 Q N 1.946 121.903 119.800 0.262 0.000 2.313 30 Q HA 0.484 4.824 4.340 -0.001 0.000 0.266 30 Q C -0.398 175.778 176.000 0.292 0.000 0.989 30 Q CA -0.305 55.650 55.803 0.253 0.000 0.890 30 Q CB 0.353 29.218 28.738 0.212 0.000 1.200 30 Q HN 0.617 nan 8.270 nan 0.000 0.396 31 I N -0.079 120.665 120.570 0.291 0.000 2.957 31 I HA 0.663 4.832 4.170 -0.001 0.000 0.310 31 I C -0.703 175.638 176.117 0.373 0.000 1.063 31 I CA -0.757 60.708 61.300 0.275 0.000 1.033 31 I CB 2.416 40.501 38.000 0.142 0.000 1.230 31 I HN 0.453 nan 8.210 nan 0.000 0.447 32 S N 3.701 119.515 115.700 0.190 0.000 2.433 32 S HA 0.652 5.121 4.470 -0.001 0.000 0.310 32 S C -0.830 173.776 174.600 0.010 0.000 1.097 32 S CA -0.562 57.695 58.200 0.096 0.000 1.103 32 S CB 0.442 63.482 63.200 -0.267 0.000 0.992 32 S HN 0.706 nan 8.310 nan 0.000 0.469 33 L N 5.967 127.172 121.223 -0.030 0.000 2.264 33 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 33 L C -0.448 176.370 176.870 -0.087 0.000 1.044 33 L CA 0.456 55.268 54.840 -0.048 0.000 0.807 33 L CB 1.044 43.084 42.059 -0.031 0.000 1.192 33 L HN 0.742 nan 8.230 nan 0.000 0.425 34 Q N 3.999 123.808 119.800 0.016 0.000 2.413 34 Q HA 0.454 4.793 4.340 -0.001 0.000 0.276 34 Q C -1.394 174.791 176.000 0.308 0.000 1.099 34 Q CA -0.692 55.161 55.803 0.084 0.000 0.814 34 Q CB 2.476 31.260 28.738 0.077 0.000 1.379 34 Q HN 0.704 nan 8.270 nan 0.000 0.436 35 Y N -1.823 118.633 120.300 0.260 0.000 3.258 35 Y HA 0.377 4.926 4.550 -0.002 0.000 0.311 35 Y C 1.336 177.287 175.900 0.085 0.000 1.587 35 Y CA -0.370 57.866 58.100 0.227 0.000 0.925 35 Y CB -0.439 38.068 38.460 0.078 0.000 1.323 35 Y HN 0.599 nan 8.280 nan 0.000 0.719 36 S N -0.015 115.601 115.700 -0.139 0.000 2.626 36 S HA -0.020 4.450 4.470 -0.001 0.000 0.262 36 S C 0.364 174.867 174.600 -0.162 0.000 0.974 36 S CA 0.554 58.674 58.200 -0.135 0.000 0.971 36 S CB -1.921 61.234 63.200 -0.075 0.000 0.752 36 S HN 0.958 nan 8.310 nan 0.000 0.541 37 S N -1.315 114.238 115.700 -0.245 0.000 2.880 37 S HA 0.800 5.269 4.470 -0.001 0.000 0.308 37 S C -1.714 172.619 174.600 -0.446 0.000 1.195 37 S CA -1.292 56.781 58.200 -0.213 0.000 0.866 37 S CB 0.169 63.330 63.200 -0.065 0.000 1.254 37 S HN 0.450 nan 8.310 nan 0.000 0.571 38 W N 0.045 121.265 121.300 -0.132 0.000 2.819 38 W HA 0.795 5.455 4.660 0.001 0.000 0.337 38 W C -0.364 176.000 176.519 -0.257 0.000 1.077 38 W CA -0.515 56.719 57.345 -0.186 0.000 1.226 38 W CB 2.267 31.649 29.460 -0.130 0.000 1.419 38 W HN 0.967 nan 8.180 nan 0.000 0.502 39 A N 1.577 124.249 122.820 -0.246 0.000 2.343 39 A HA 0.485 4.804 4.320 -0.001 0.000 0.316 39 A C -1.385 176.053 177.584 -0.242 0.000 1.104 39 A CA -0.822 51.014 52.037 -0.335 0.000 0.768 39 A CB 0.501 19.122 19.000 -0.632 0.000 1.213 39 A HN 0.769 nan 8.150 nan 0.000 0.456 40 H N 1.271 120.255 119.070 -0.144 0.000 2.964 40 H HA 0.324 4.879 4.556 -0.001 0.000 0.328 40 H C 0.949 176.303 175.328 0.043 0.000 1.030 40 H CA 1.780 57.785 56.048 -0.071 0.000 1.445 40 H CB 1.079 30.770 29.762 -0.118 0.000 1.449 40 H HN 0.580 nan 8.280 nan 0.000 0.581 41 T N 2.975 117.287 114.554 -0.404 0.000 2.964 41 T HA 0.245 4.594 4.350 -0.001 0.000 0.250 41 T C -0.393 174.179 174.700 -0.214 0.000 0.982 41 T CA 0.475 62.523 62.100 -0.087 0.000 0.959 41 T CB 0.185 69.191 68.868 0.229 0.000 1.141 41 T HN 0.614 nan 8.240 nan 0.000 0.494 42 c N 0.075 118.386 118.600 -0.481 0.000 3.288 42 c HA 0.792 5.361 4.570 -0.001 0.000 0.318 42 c C 0.713 174.781 174.090 -0.036 0.000 1.356 42 c CA -1.031 55.208 56.329 -0.150 0.000 1.359 42 c CB 1.259 43.716 42.510 -0.088 0.000 1.688 42 c HN 0.555 nan 8.230 nan 0.000 0.467 43 G N -0.183 108.713 108.800 0.160 0.000 2.531 43 G HA2 0.801 4.760 3.960 -0.001 0.000 0.313 43 G HA3 0.801 4.760 3.960 -0.001 0.000 0.313 43 G C -0.285 174.689 174.900 0.123 0.000 1.238 43 G CA 0.202 45.451 45.100 0.248 0.000 0.994 43 G HN 1.393 nan 8.290 nan 0.000 0.493 44 G N -2.177 106.709 108.800 0.143 0.000 2.550 44 G HA2 0.540 4.500 3.960 -0.001 0.000 0.293 44 G HA3 0.540 4.500 3.960 -0.001 0.000 0.293 44 G C -1.380 173.585 174.900 0.108 0.000 1.402 44 G CA -0.391 44.764 45.100 0.093 0.000 0.784 44 G HN 0.680 nan 8.290 nan 0.000 0.482 45 T N 0.726 115.334 114.554 0.090 0.000 2.812 45 T HA 0.455 4.805 4.350 -0.001 0.000 0.282 45 T C -0.545 174.222 174.700 0.112 0.000 0.990 45 T CA -0.342 61.819 62.100 0.101 0.000 0.960 45 T CB 1.629 70.538 68.868 0.069 0.000 0.948 45 T HN 0.530 nan 8.240 nan 0.000 0.438 46 L N 5.567 126.864 121.223 0.123 0.000 2.418 46 L HA 0.404 4.744 4.340 -0.001 0.000 0.274 46 L C 0.851 177.792 176.870 0.117 0.000 1.135 46 L CA 0.268 55.179 54.840 0.119 0.000 0.870 46 L CB -0.092 42.032 42.059 0.108 0.000 1.154 46 L HN 0.785 nan 8.230 nan 0.000 0.462 47 I N 0.770 121.418 120.570 0.129 0.000 4.312 47 I HA 0.404 4.574 4.170 -0.001 0.000 0.324 47 I C 0.464 176.646 176.117 0.108 0.000 1.298 47 I CA -0.207 61.155 61.300 0.104 0.000 1.231 47 I CB 0.052 38.096 38.000 0.075 0.000 1.152 47 I HN 0.393 nan 8.210 nan 0.000 0.421 48 R N 1.065 121.667 120.500 0.169 0.000 2.855 48 R HA 0.401 4.741 4.340 -0.001 0.000 0.266 48 R C 0.215 176.605 176.300 0.150 0.000 1.034 48 R CA -0.628 55.577 56.100 0.176 0.000 0.944 48 R CB 0.923 31.398 30.300 0.292 0.000 1.219 48 R HN 0.067 nan 8.270 nan 0.000 0.474 49 Q N 0.840 120.706 119.800 0.110 0.000 2.297 49 Q HA -0.142 4.198 4.340 -0.001 0.000 0.208 49 Q C 0.633 176.654 176.000 0.034 0.000 0.981 49 Q CA 1.658 57.498 55.803 0.063 0.000 0.876 49 Q CB 0.131 28.895 28.738 0.044 0.000 0.921 49 Q HN 0.431 nan 8.270 nan 0.000 0.446 50 N N -1.881 116.842 118.700 0.038 0.000 2.291 50 N HA 0.030 4.770 4.740 -0.001 0.000 0.244 50 N C -1.341 174.008 175.510 -0.269 0.000 1.216 50 N CA -0.140 52.836 53.050 -0.123 0.000 0.879 50 N CB 0.047 38.414 38.487 -0.199 0.000 1.167 50 N HN 0.053 nan 8.380 nan 0.000 0.515 51 W N 0.215 121.514 121.300 -0.003 0.000 2.998 51 W HA 0.604 5.264 4.660 -0.001 0.000 0.335 51 W C -0.921 175.603 176.519 0.008 0.000 1.110 51 W CA -0.787 56.555 57.345 -0.005 0.000 1.230 51 W CB 1.995 31.445 29.460 -0.017 0.000 1.405 51 W HN -0.325 nan 8.180 nan 0.000 0.493 52 V N 4.563 124.645 119.914 0.280 0.000 2.555 52 V HA 0.430 4.550 4.120 -0.001 0.000 0.302 52 V C -0.138 176.067 176.094 0.186 0.000 1.038 52 V CA -1.110 61.299 62.300 0.182 0.000 0.887 52 V CB 1.742 33.631 31.823 0.110 0.000 0.991 52 V HN 0.608 nan 8.190 nan 0.000 0.434 53 M N 4.408 124.089 119.600 0.135 0.000 2.157 53 M HA 0.585 5.065 4.480 -0.001 0.000 0.354 53 M C -0.317 176.021 176.300 0.063 0.000 1.170 53 M CA 0.479 55.843 55.300 0.107 0.000 1.060 53 M CB 1.302 33.954 32.600 0.087 0.000 1.615 53 M HN 0.827 nan 8.290 nan 0.000 0.460 54 T N 2.776 117.349 114.554 0.032 0.000 2.654 54 T HA 0.810 5.159 4.350 -0.001 0.000 0.289 54 T C -1.471 173.158 174.700 -0.117 0.000 1.062 54 T CA -0.482 61.599 62.100 -0.031 0.000 1.041 54 T CB 1.448 70.299 68.868 -0.029 0.000 1.417 54 T HN 0.802 nan 8.240 nan 0.000 0.510 55 A N 0.577 123.265 122.820 -0.219 0.000 2.327 55 A HA 0.710 5.029 4.320 -0.001 0.000 0.283 55 A C 1.513 178.812 177.584 -0.474 0.000 1.127 55 A CA 0.244 52.057 52.037 -0.374 0.000 0.810 55 A CB 0.244 18.930 19.000 -0.523 0.000 1.066 55 A HN 1.168 nan 8.150 nan 0.000 0.492 56 A N 1.387 123.829 122.820 -0.630 0.000 1.917 56 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 56 A C 1.818 178.979 177.584 -0.705 0.000 1.182 56 A CA 1.977 53.528 52.037 -0.810 0.000 0.633 56 A CB -1.104 16.999 19.000 -1.495 0.000 0.819 56 A HN 1.114 nan 8.150 nan 0.000 0.448 57 H N -1.957 116.708 119.070 -0.674 0.000 2.521 57 H HA -0.055 4.500 4.556 -0.001 0.000 0.286 57 H C 1.811 177.111 175.328 -0.047 0.000 1.034 57 H CA 1.279 57.237 56.048 -0.150 0.000 1.278 57 H CB -0.750 29.050 29.762 0.063 0.000 1.386 57 H HN 0.429 nan 8.280 nan 0.000 0.567 58 c N 1.494 119.826 118.600 -0.448 0.000 2.448 58 c HA -0.008 4.561 4.570 -0.001 0.000 0.280 58 c C 2.375 176.415 174.090 -0.083 0.000 1.398 58 c CA 0.829 57.014 56.329 -0.240 0.000 1.774 58 c CB -0.597 41.749 42.510 -0.273 0.000 1.888 58 c HN 0.685 nan 8.230 nan 0.000 0.519 59 V N -3.195 116.674 119.914 -0.075 0.000 3.085 59 V HA 0.278 4.397 4.120 -0.001 0.000 0.345 59 V C 0.887 177.009 176.094 0.046 0.000 1.397 59 V CA 0.392 62.687 62.300 -0.009 0.000 1.165 59 V CB -0.548 31.272 31.823 -0.005 0.000 1.153 59 V HN 0.187 nan 8.190 nan 0.000 0.495 60 D N 2.286 122.741 120.400 0.092 0.000 2.144 60 D HA 0.012 4.652 4.640 -0.001 0.000 0.200 60 D C 1.552 177.904 176.300 0.087 0.000 0.978 60 D CA 1.765 55.860 54.000 0.158 0.000 0.833 60 D CB 0.092 41.033 40.800 0.236 0.000 0.961 60 D HN 0.725 nan 8.370 nan 0.000 0.470 61 R N 1.589 122.113 120.500 0.041 0.000 2.539 61 R HA 0.132 4.471 4.340 -0.001 0.000 0.275 61 R C 0.548 176.845 176.300 -0.004 0.000 1.077 61 R CA -0.176 55.922 56.100 -0.003 0.000 1.097 61 R CB -0.303 29.957 30.300 -0.067 0.000 1.018 61 R HN -0.030 nan 8.270 nan 0.000 0.483 62 E N 2.411 122.607 120.200 -0.007 0.000 2.594 62 E HA 0.123 4.473 4.350 -0.001 0.000 0.300 62 E C -0.272 176.324 176.600 -0.006 0.000 1.568 62 E CA 0.045 56.447 56.400 0.004 0.000 1.811 62 E CB -0.658 29.046 29.700 0.006 0.000 1.458 62 E HN 0.503 nan 8.360 nan 0.000 0.470 63 L N -0.181 121.035 121.223 -0.011 0.000 2.431 63 L HA 0.326 4.665 4.340 -0.001 0.000 0.260 63 L C 1.009 177.914 176.870 0.058 0.000 1.098 63 L CA -0.587 54.251 54.840 -0.003 0.000 0.800 63 L CB 0.822 42.848 42.059 -0.055 0.000 1.210 63 L HN -0.081 nan 8.230 nan 0.000 0.465 64 T N 0.376 114.982 114.554 0.086 0.000 2.881 64 T HA 0.641 4.991 4.350 -0.001 0.000 0.278 64 T C -0.373 174.490 174.700 0.273 0.000 0.982 64 T CA -0.533 61.650 62.100 0.138 0.000 0.989 64 T CB 1.214 70.134 68.868 0.087 0.000 1.058 64 T HN 0.711 nan 8.240 nan 0.000 0.529 65 R N -1.409 119.171 120.500 0.132 0.000 2.765 65 R HA 0.635 4.974 4.340 -0.001 0.000 0.277 65 R C -2.394 173.849 176.300 -0.095 0.000 1.028 65 R CA -0.912 55.119 56.100 -0.116 0.000 0.860 65 R CB 0.567 30.529 30.300 -0.564 0.000 1.270 65 R HN 0.379 nan 8.270 nan 0.000 0.484 66 V N 1.654 121.507 119.914 -0.102 0.000 2.513 66 V HA 0.532 4.652 4.120 -0.001 0.000 0.299 66 V C -0.603 175.418 176.094 -0.122 0.000 1.035 66 V CA -0.710 61.544 62.300 -0.077 0.000 0.889 66 V CB 1.956 33.755 31.823 -0.041 0.000 0.988 66 V HN 0.539 nan 8.190 nan 0.000 0.440 67 V N 5.551 125.386 119.914 -0.133 0.000 2.409 67 V HA 0.547 4.667 4.120 -0.001 0.000 0.291 67 V C -0.096 175.912 176.094 -0.144 0.000 1.020 67 V CA -0.606 61.550 62.300 -0.241 0.000 0.848 67 V CB 1.663 33.308 31.823 -0.297 0.000 0.990 67 V HN 0.731 nan 8.190 nan 0.000 0.430 68 V N 1.584 121.404 119.914 -0.156 0.000 2.975 68 V HA 0.991 5.111 4.120 -0.001 0.000 0.318 68 V C 1.003 177.064 176.094 -0.054 0.000 1.077 68 V CA 0.050 62.327 62.300 -0.038 0.000 1.000 68 V CB 1.173 32.990 31.823 -0.010 0.000 1.066 68 V HN 1.559 nan 8.190 nan 0.000 0.452 69 G N 1.027 109.864 108.800 0.061 0.000 2.225 69 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.267 69 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.267 69 G C -0.034 174.889 174.900 0.038 0.000 1.024 69 G CA 0.749 45.895 45.100 0.077 0.000 0.784 69 G HN 1.383 nan 8.290 nan 0.000 0.507 70 E N -1.143 119.127 120.200 0.115 0.000 2.277 70 E HA 0.666 5.016 4.350 -0.001 0.000 0.274 70 E C 0.766 177.635 176.600 0.448 0.000 1.022 70 E CA -0.640 55.851 56.400 0.151 0.000 0.853 70 E CB 0.895 30.579 29.700 -0.026 0.000 1.086 70 E HN 0.414 nan 8.360 nan 0.000 0.397 71 H N 2.261 121.501 119.070 0.283 0.000 2.089 71 H HA 0.333 4.888 4.556 -0.001 0.000 0.206 71 H C -0.587 175.001 175.328 0.433 0.000 0.872 71 H CA -0.023 56.242 56.048 0.361 0.000 0.979 71 H CB 0.480 30.340 29.762 0.163 0.000 1.266 71 H HN 0.379 nan 8.280 nan 0.000 0.389 72 N N 1.271 120.100 118.700 0.214 0.000 2.446 72 N HA 0.121 4.860 4.740 -0.001 0.000 0.265 72 N C 0.403 175.919 175.510 0.011 0.000 0.975 72 N CA -0.126 52.990 53.050 0.111 0.000 0.928 72 N CB 1.248 39.810 38.487 0.124 0.000 1.160 72 N HN 0.406 nan 8.380 nan 0.000 0.495 73 L N 2.399 123.562 121.223 -0.099 0.000 2.362 73 L HA 0.021 4.360 4.340 -0.001 0.000 0.219 73 L C 1.146 177.966 176.870 -0.083 0.000 1.134 73 L CA 0.734 55.445 54.840 -0.216 0.000 0.807 73 L CB -0.040 41.805 42.059 -0.357 0.000 0.927 73 L HN 0.526 nan 8.230 nan 0.000 0.447 74 N N -0.634 118.049 118.700 -0.028 0.000 2.205 74 N HA 0.080 4.820 4.740 -0.001 0.000 0.201 74 N C 0.454 175.972 175.510 0.012 0.000 1.128 74 N CA 0.189 53.236 53.050 -0.005 0.000 0.867 74 N CB 0.803 39.293 38.487 0.004 0.000 0.996 74 N HN 0.337 nan 8.380 nan 0.000 0.503 75 Q N 0.769 120.582 119.800 0.022 0.000 2.379 75 Q HA 0.347 4.687 4.340 -0.001 0.000 0.278 75 Q C -1.129 174.893 176.000 0.036 0.000 1.068 75 Q CA -0.901 54.920 55.803 0.031 0.000 0.816 75 Q CB 1.293 30.057 28.738 0.043 0.000 1.387 75 Q HN 0.143 nan 8.270 nan 0.000 0.413 76 N N 1.411 120.129 118.700 0.031 0.000 2.452 76 N HA 0.050 4.790 4.740 -0.001 0.000 0.266 76 N C -0.109 175.412 175.510 0.017 0.000 1.209 76 N CA 0.270 53.339 53.050 0.030 0.000 0.929 76 N CB 0.660 39.161 38.487 0.023 0.000 1.063 76 N HN 0.683 nan 8.380 nan 0.000 0.472 77 N N 2.633 121.336 118.700 0.004 0.000 2.325 77 N HA 0.082 4.822 4.740 -0.001 0.000 0.182 77 N C 0.647 176.102 175.510 -0.092 0.000 1.088 77 N CA 0.728 53.759 53.050 -0.032 0.000 0.879 77 N CB 0.242 38.714 38.487 -0.025 0.000 0.983 77 N HN 0.773 nan 8.380 nan 0.000 0.471 78 G N 0.989 109.748 108.800 -0.069 0.000 2.148 78 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 78 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 78 G C 0.789 175.607 174.900 -0.136 0.000 0.981 78 G CA 1.281 46.334 45.100 -0.079 0.000 0.670 78 G HN 0.483 nan 8.290 nan 0.000 0.528 79 T N -3.038 111.404 114.554 -0.186 0.000 3.041 79 T HA 0.437 4.786 4.350 -0.001 0.000 0.276 79 T C 0.424 175.022 174.700 -0.170 0.000 0.948 79 T CA 0.579 62.528 62.100 -0.252 0.000 0.885 79 T CB 0.835 69.355 68.868 -0.579 0.000 1.175 79 T HN 0.312 nan 8.240 nan 0.000 0.529 80 E N 2.095 122.190 120.200 -0.175 0.000 2.383 80 E HA 0.450 4.800 4.350 -0.001 0.000 0.264 80 E C -0.328 176.058 176.600 -0.357 0.000 1.050 80 E CA 0.121 56.328 56.400 -0.322 0.000 0.896 80 E CB 0.528 29.941 29.700 -0.478 0.000 0.982 80 E HN 0.488 nan 8.360 nan 0.000 0.424 81 Q N 1.566 121.110 119.800 -0.427 0.000 2.353 81 Q HA 0.426 4.766 4.340 -0.001 0.000 0.268 81 Q C -1.288 174.422 176.000 -0.484 0.000 1.045 81 Q CA -0.720 54.893 55.803 -0.317 0.000 0.811 81 Q CB 1.611 30.270 28.738 -0.132 0.000 1.305 81 Q HN 0.492 nan 8.270 nan 0.000 0.447 82 Y N 0.446 120.678 120.300 -0.114 0.000 2.352 82 Y HA 0.641 5.191 4.550 -0.001 0.000 0.339 82 Y C -0.353 175.452 175.900 -0.158 0.000 0.992 82 Y CA -0.954 57.038 58.100 -0.180 0.000 1.100 82 Y CB 1.849 40.164 38.460 -0.243 0.000 1.192 82 Y HN 0.354 nan 8.280 nan 0.000 0.458 83 V N 2.591 122.478 119.914 -0.046 0.000 2.808 83 V HA 0.800 4.920 4.120 -0.001 0.000 0.308 83 V C -0.075 175.972 176.094 -0.078 0.000 1.099 83 V CA -0.559 61.707 62.300 -0.057 0.000 0.920 83 V CB 1.846 33.635 31.823 -0.058 0.000 1.014 83 V HN 0.913 nan 8.190 nan 0.000 0.425 84 G N 3.912 112.678 108.800 -0.056 0.000 2.606 84 G HA2 0.474 4.434 3.960 -0.001 0.000 0.252 84 G HA3 0.474 4.434 3.960 -0.001 0.000 0.252 84 G C -0.555 174.322 174.900 -0.038 0.000 1.206 84 G CA -0.329 44.752 45.100 -0.032 0.000 0.861 84 G HN 0.900 nan 8.290 nan 0.000 0.561 85 V N 1.061 120.968 119.914 -0.012 0.000 2.383 85 V HA 0.173 4.292 4.120 -0.001 0.000 0.275 85 V C 1.090 177.164 176.094 -0.033 0.000 1.036 85 V CA -0.118 62.165 62.300 -0.029 0.000 0.889 85 V CB 1.164 32.990 31.823 0.005 0.000 0.985 85 V HN 1.000 nan 8.190 nan 0.000 0.459 86 Q N 4.191 123.942 119.800 -0.082 0.000 2.259 86 Q HA 0.181 4.520 4.340 -0.001 0.000 0.201 86 Q C 0.741 176.701 176.000 -0.067 0.000 0.938 86 Q CA 0.809 56.565 55.803 -0.079 0.000 0.872 86 Q CB 0.532 29.197 28.738 -0.121 0.000 0.971 86 Q HN 0.669 nan 8.270 nan 0.000 0.494 87 K N 0.319 120.664 120.400 -0.092 0.000 2.525 87 K HA 0.424 4.744 4.320 -0.001 0.000 0.254 87 K C -1.761 174.843 176.600 0.006 0.000 0.934 87 K CA -0.489 55.773 56.287 -0.041 0.000 0.802 87 K CB 1.574 34.042 32.500 -0.055 0.000 1.295 87 K HN 0.061 nan 8.250 nan 0.000 0.433 88 I N 4.047 124.653 120.570 0.060 0.000 2.389 88 I HA 0.289 4.458 4.170 -0.001 0.000 0.288 88 I C -0.814 175.389 176.117 0.143 0.000 0.999 88 I CA -1.137 60.223 61.300 0.101 0.000 1.129 88 I CB 1.979 40.026 38.000 0.079 0.000 1.288 88 I HN 0.213 nan 8.210 nan 0.000 0.444 89 V N 7.440 127.477 119.914 0.205 0.000 2.326 89 V HA 0.313 4.432 4.120 -0.001 0.000 0.281 89 V C 0.151 176.433 176.094 0.312 0.000 1.015 89 V CA -0.648 61.790 62.300 0.230 0.000 0.823 89 V CB 1.563 33.505 31.823 0.198 0.000 1.009 89 V HN 0.387 nan 8.190 nan 0.000 0.436 90 V N 3.915 123.987 119.914 0.263 0.000 2.644 90 V HA 0.278 4.398 4.120 -0.001 0.000 0.295 90 V C 0.598 176.872 176.094 0.300 0.000 1.053 90 V CA -0.696 61.745 62.300 0.235 0.000 0.987 90 V CB 1.364 33.290 31.823 0.172 0.000 1.006 90 V HN 0.823 nan 8.190 nan 0.000 0.472 91 H N 7.091 126.173 119.070 0.020 0.000 3.070 91 H HA 0.031 4.587 4.556 -0.001 0.000 0.313 91 H C -1.687 173.677 175.328 0.062 0.000 0.997 91 H CA -1.119 54.807 56.048 -0.205 0.000 1.438 91 H CB 1.595 31.017 29.762 -0.567 0.000 1.455 91 H HN 0.371 nan 8.280 nan 0.000 0.575 92 P HA -0.112 nan 4.420 nan 0.000 0.228 92 P C 0.750 178.202 177.300 0.253 0.000 1.151 92 P CA 1.269 64.412 63.100 0.073 0.000 0.770 92 P CB -0.104 31.558 31.700 -0.063 0.000 0.786 93 Y N -2.632 117.777 120.300 0.183 0.000 2.466 93 Y HA 0.045 4.595 4.550 -0.001 0.000 0.272 93 Y C 1.273 177.129 175.900 -0.073 0.000 1.169 93 Y CA -1.045 56.927 58.100 -0.212 0.000 1.285 93 Y CB 0.161 38.018 38.460 -1.005 0.000 1.078 93 Y HN 0.008 nan 8.280 nan 0.000 0.523 94 W N 3.219 124.609 121.300 0.150 0.000 2.295 94 W HA -0.057 4.602 4.660 -0.001 0.000 0.335 94 W C -0.806 175.766 176.519 0.087 0.000 1.351 94 W CA 0.452 57.880 57.345 0.139 0.000 1.273 94 W CB 0.511 30.047 29.460 0.125 0.000 1.214 94 W HN 0.070 nan 8.180 nan 0.000 0.563 95 N N 4.175 122.340 118.700 -0.892 0.000 2.491 95 N HA 0.052 4.792 4.740 -0.001 0.000 0.274 95 N C 0.574 175.257 175.510 -1.379 0.000 1.023 95 N CA -0.178 52.342 53.050 -0.884 0.000 0.902 95 N CB 1.657 39.873 38.487 -0.452 0.000 1.267 95 N HN 0.466 nan 8.380 nan 0.000 0.503 96 T N 1.355 115.272 114.554 -1.062 0.000 2.849 96 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 96 T C 0.479 174.957 174.700 -0.370 0.000 1.066 96 T CA 1.391 63.138 62.100 -0.588 0.000 1.130 96 T CB -0.030 68.799 68.868 -0.065 0.000 0.864 96 T HN 0.457 nan 8.240 nan 0.000 0.481 97 D N 0.815 121.009 120.400 -0.342 0.000 2.371 97 D HA 0.105 4.745 4.640 -0.001 0.000 0.221 97 D C 0.758 176.918 176.300 -0.233 0.000 0.986 97 D CA 0.584 54.451 54.000 -0.223 0.000 0.899 97 D CB 0.123 40.818 40.800 -0.176 0.000 0.902 97 D HN 0.474 nan 8.370 nan 0.000 0.530 98 D N -2.540 117.661 120.400 -0.332 0.000 3.158 98 D HA 0.521 5.161 4.640 -0.001 0.000 0.314 98 D C -0.023 176.111 176.300 -0.276 0.000 1.308 98 D CA 0.382 54.224 54.000 -0.264 0.000 1.001 98 D CB 0.857 41.529 40.800 -0.214 0.000 1.389 98 D HN -0.151 nan 8.370 nan 0.000 0.595 99 A N -1.346 121.448 122.820 -0.042 0.000 3.624 99 A HA 0.288 4.607 4.320 -0.001 0.000 0.225 99 A C 1.507 179.085 177.584 -0.011 0.000 0.899 99 A CA 1.375 53.418 52.037 0.011 0.000 1.848 99 A CB -2.251 16.774 19.000 0.043 0.000 0.804 99 A HN 2.008 nan 8.150 nan 0.000 0.720 100 G N -2.375 106.453 108.800 0.047 0.000 2.512 100 G HA2 0.196 4.155 3.960 -0.001 0.000 0.210 100 G HA3 0.196 4.155 3.960 -0.001 0.000 0.210 100 G C 0.431 175.417 174.900 0.143 0.000 1.295 100 G CA 0.645 45.727 45.100 -0.030 0.000 0.934 100 G HN 1.937 nan 8.290 nan 0.000 0.554 101 Y N -1.432 118.939 120.300 0.119 0.000 4.490 101 Y HA -0.177 4.372 4.550 -0.001 0.000 0.233 101 Y C 0.859 176.714 175.900 -0.075 0.000 1.101 101 Y CA 1.008 59.065 58.100 -0.072 0.000 2.010 101 Y CB -1.527 36.924 38.460 -0.015 0.000 1.622 101 Y HN 0.714 nan 8.280 nan 0.000 0.675 102 D N 1.844 122.219 120.400 -0.041 0.000 2.551 102 D HA 0.459 5.098 4.640 -0.001 0.000 0.223 102 D C -0.176 175.865 176.300 -0.433 0.000 1.144 102 D CA 0.411 54.199 54.000 -0.355 0.000 1.025 102 D CB -0.260 40.458 40.800 -0.136 0.000 1.085 102 D HN 0.458 nan 8.370 nan 0.000 0.506 103 I N 0.778 121.060 120.570 -0.479 0.000 2.841 103 I HA 0.653 4.823 4.170 -0.001 0.000 0.298 103 I C -1.872 174.111 176.117 -0.225 0.000 1.304 103 I CA -0.583 60.484 61.300 -0.388 0.000 1.019 103 I CB 1.751 39.402 38.000 -0.582 0.000 1.282 103 I HN 0.227 nan 8.210 nan 0.000 0.432 104 A N 7.062 129.868 122.820 -0.024 0.000 2.572 104 A HA 0.822 5.141 4.320 -0.001 0.000 0.295 104 A C -2.119 175.612 177.584 0.246 0.000 1.072 104 A CA -0.552 51.584 52.037 0.165 0.000 0.691 104 A CB 1.775 20.787 19.000 0.020 0.000 1.291 104 A HN 0.606 nan 8.150 nan 0.000 0.404 105 L N 1.464 122.875 121.223 0.314 0.000 2.346 105 L HA 0.587 4.927 4.340 -0.001 0.000 0.276 105 L C -1.046 176.043 176.870 0.366 0.000 1.006 105 L CA -0.541 54.478 54.840 0.299 0.000 0.817 105 L CB 1.721 43.866 42.059 0.144 0.000 1.272 105 L HN 0.600 nan 8.230 nan 0.000 0.421 106 L N 3.424 124.847 121.223 0.334 0.000 2.305 106 L HA 0.549 4.888 4.340 -0.001 0.000 0.284 106 L C -0.087 176.754 176.870 -0.049 0.000 1.013 106 L CA -0.531 54.396 54.840 0.146 0.000 0.819 106 L CB 1.778 43.880 42.059 0.071 0.000 1.227 106 L HN 0.573 nan 8.230 nan 0.000 0.417 107 R N 3.595 123.833 120.500 -0.437 0.000 2.265 107 R HA 0.508 4.848 4.340 -0.001 0.000 0.314 107 R C -0.742 175.271 176.300 -0.479 0.000 1.053 107 R CA -0.498 55.004 56.100 -0.996 0.000 0.931 107 R CB 0.688 30.234 30.300 -1.256 0.000 1.024 107 R HN 0.595 nan 8.270 nan 0.000 0.457 108 L N 3.761 124.736 121.223 -0.413 0.000 2.395 108 L HA 0.242 4.581 4.340 -0.001 0.000 0.269 108 L C 1.472 178.222 176.870 -0.199 0.000 1.133 108 L CA -0.319 54.388 54.840 -0.222 0.000 0.812 108 L CB 1.338 43.304 42.059 -0.155 0.000 1.125 108 L HN 0.829 nan 8.230 nan 0.000 0.452 109 A N 2.163 124.907 122.820 -0.127 0.000 2.015 109 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 109 A C 0.722 178.254 177.584 -0.086 0.000 1.163 109 A CA 1.188 53.166 52.037 -0.098 0.000 0.646 109 A CB -0.091 18.873 19.000 -0.059 0.000 0.806 109 A HN 0.791 nan 8.150 nan 0.000 0.448 110 Q N -1.414 118.337 119.800 -0.081 0.000 2.421 110 Q HA 0.546 4.886 4.340 -0.001 0.000 0.280 110 Q C -0.892 175.069 176.000 -0.065 0.000 1.085 110 Q CA -0.358 55.408 55.803 -0.063 0.000 0.807 110 Q CB 2.038 30.752 28.738 -0.040 0.000 1.405 110 Q HN 0.145 nan 8.270 nan 0.000 0.419 111 S N 0.759 116.430 115.700 -0.048 0.000 2.505 111 S HA 0.367 4.837 4.470 -0.001 0.000 0.276 111 S C 0.023 174.611 174.600 -0.019 0.000 1.274 111 S CA -0.733 57.447 58.200 -0.033 0.000 1.053 111 S CB 0.249 63.439 63.200 -0.016 0.000 0.919 111 S HN 0.451 nan 8.310 nan 0.000 0.490 112 V N 2.397 122.303 119.914 -0.014 0.000 3.003 112 V HA 0.506 4.625 4.120 -0.001 0.000 0.305 112 V C 0.367 176.465 176.094 0.005 0.000 1.078 112 V CA -0.528 61.768 62.300 -0.008 0.000 1.083 112 V CB 0.656 32.475 31.823 -0.008 0.000 1.039 112 V HN 0.676 nan 8.190 nan 0.000 0.481 113 T N 5.060 119.618 114.554 0.007 0.000 2.806 113 T HA 0.553 4.902 4.350 -0.001 0.000 0.290 113 T C -0.056 174.659 174.700 0.025 0.000 0.966 113 T CA -0.241 61.868 62.100 0.015 0.000 1.060 113 T CB 0.621 69.497 68.868 0.014 0.000 0.927 113 T HN 0.595 nan 8.240 nan 0.000 0.485 114 L N 4.515 125.753 121.223 0.025 0.000 2.375 114 L HA 0.561 4.901 4.340 -0.001 0.000 0.271 114 L C 0.471 177.355 176.870 0.023 0.000 1.107 114 L CA -0.628 54.228 54.840 0.027 0.000 0.806 114 L CB 0.578 42.651 42.059 0.023 0.000 1.146 114 L HN 0.817 nan 8.230 nan 0.000 0.447 115 N N -1.081 117.630 118.700 0.019 0.000 3.441 115 N HA 0.112 4.851 4.740 -0.001 0.000 0.313 115 N C -0.091 175.372 175.510 -0.079 0.000 1.526 115 N CA -0.615 52.432 53.050 -0.005 0.000 0.871 115 N CB 0.390 38.907 38.487 0.051 0.000 1.779 115 N HN 0.185 nan 8.380 nan 0.000 0.529 116 S N -1.425 114.143 115.700 -0.220 0.000 2.442 116 S HA -0.055 4.414 4.470 -0.001 0.000 0.236 116 S C 0.589 174.880 174.600 -0.515 0.000 1.007 116 S CA 1.170 59.105 58.200 -0.442 0.000 0.965 116 S CB -0.650 62.143 63.200 -0.677 0.000 0.773 116 S HN 0.524 nan 8.310 nan 0.000 0.504 117 Y N -0.122 120.169 120.300 -0.014 0.000 2.449 117 Y HA 0.374 4.924 4.550 -0.001 0.000 0.254 117 Y C 0.158 176.072 175.900 0.024 0.000 1.140 117 Y CA -0.283 57.818 58.100 0.001 0.000 1.272 117 Y CB 0.706 39.167 38.460 0.002 0.000 1.114 117 Y HN -0.052 nan 8.280 nan 0.000 0.525 118 V N 1.887 121.871 119.914 0.117 0.000 2.445 118 V HA 0.371 4.491 4.120 -0.001 0.000 0.283 118 V C -0.763 175.366 176.094 0.059 0.000 1.014 118 V CA -0.757 61.601 62.300 0.095 0.000 0.852 118 V CB 1.202 33.076 31.823 0.085 0.000 1.021 118 V HN 0.008 nan 8.190 nan 0.000 0.435 119 Q N 3.062 122.902 119.800 0.067 0.000 2.456 119 Q HA 0.629 4.968 4.340 -0.001 0.000 0.283 119 Q C -0.896 175.151 176.000 0.079 0.000 1.084 119 Q CA -0.815 55.021 55.803 0.055 0.000 0.801 119 Q CB 3.348 32.107 28.738 0.036 0.000 1.434 119 Q HN 0.593 nan 8.270 nan 0.000 0.419 120 L N 0.771 122.037 121.223 0.072 0.000 2.416 120 L HA 0.356 4.695 4.340 -0.001 0.000 0.272 120 L C 1.030 177.960 176.870 0.100 0.000 1.161 120 L CA -0.367 54.523 54.840 0.084 0.000 0.845 120 L CB 0.287 42.388 42.059 0.070 0.000 1.119 120 L HN 0.647 nan 8.230 nan 0.000 0.464 121 G N 2.372 111.241 108.800 0.115 0.000 2.406 121 G HA2 0.360 4.319 3.960 -0.001 0.000 0.251 121 G HA3 0.360 4.319 3.960 -0.001 0.000 0.251 121 G C -0.213 174.752 174.900 0.108 0.000 1.271 121 G CA -0.456 44.726 45.100 0.136 0.000 0.859 121 G HN 0.345 nan 8.290 nan 0.000 0.540 122 V N 3.724 123.714 119.914 0.127 0.000 2.508 122 V HA 0.193 4.312 4.120 -0.001 0.000 0.281 122 V C 0.615 176.755 176.094 0.076 0.000 1.041 122 V CA -0.062 62.297 62.300 0.099 0.000 1.016 122 V CB 0.674 32.571 31.823 0.123 0.000 0.984 122 V HN 0.454 nan 8.190 nan 0.000 0.478 123 L N 7.329 128.571 121.223 0.031 0.000 2.331 123 L HA 0.566 4.905 4.340 -0.001 0.000 0.275 123 L C -1.983 174.849 176.870 -0.063 0.000 1.022 123 L CA -1.802 53.027 54.840 -0.019 0.000 0.812 123 L CB 1.993 44.045 42.059 -0.011 0.000 1.257 123 L HN 0.450 nan 8.230 nan 0.000 0.435 124 P HA 0.226 nan 4.420 nan 0.000 0.274 124 P C -0.386 176.853 177.300 -0.101 0.000 1.246 124 P CA -0.479 62.496 63.100 -0.209 0.000 0.795 124 P CB 0.420 31.780 31.700 -0.567 0.000 1.006 125 R N 0.884 121.353 120.500 -0.052 0.000 2.643 125 R HA 0.462 4.802 4.340 -0.001 0.000 0.270 125 R C 0.858 177.139 176.300 -0.032 0.000 1.061 125 R CA 0.167 56.250 56.100 -0.028 0.000 1.107 125 R CB -1.139 29.155 30.300 -0.009 0.000 0.999 125 R HN 0.767 nan 8.270 nan 0.000 0.460 126 A N 0.407 123.214 122.820 -0.021 0.000 2.565 126 A HA 0.452 4.771 4.320 -0.001 0.000 0.237 126 A C 1.870 179.441 177.584 -0.021 0.000 1.053 126 A CA 1.094 53.120 52.037 -0.019 0.000 0.755 126 A CB -0.551 18.441 19.000 -0.013 0.000 0.980 126 A HN 2.596 nan 8.150 nan 0.000 0.506 127 G N 1.873 110.657 108.800 -0.027 0.000 2.199 127 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 127 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 127 G C 0.494 175.388 174.900 -0.011 0.000 0.982 127 G CA 0.504 45.588 45.100 -0.027 0.000 0.632 127 G HN 1.296 nan 8.290 nan 0.000 0.529 128 T N 2.664 117.219 114.554 0.001 0.000 2.867 128 T HA 0.476 4.826 4.350 -0.001 0.000 0.297 128 T C 0.435 175.174 174.700 0.066 0.000 0.989 128 T CA 0.405 62.528 62.100 0.039 0.000 1.159 128 T CB 1.023 69.931 68.868 0.066 0.000 0.928 128 T HN 0.269 nan 8.240 nan 0.000 0.538 129 I N 3.929 124.531 120.570 0.053 0.000 2.474 129 I HA 0.392 4.562 4.170 -0.001 0.000 0.294 129 I C 0.132 176.270 176.117 0.035 0.000 1.005 129 I CA -0.969 60.359 61.300 0.046 0.000 1.113 129 I CB 1.572 39.580 38.000 0.013 0.000 1.289 129 I HN 0.490 nan 8.210 nan 0.000 0.436 130 L N 4.140 125.370 121.223 0.011 0.000 2.350 130 L HA 0.559 4.898 4.340 -0.001 0.000 0.275 130 L C 0.889 177.738 176.870 -0.036 0.000 1.099 130 L CA -0.565 54.247 54.840 -0.047 0.000 0.808 130 L CB 1.142 43.121 42.059 -0.132 0.000 1.149 130 L HN 0.716 nan 8.230 nan 0.000 0.442 131 A N 2.323 125.120 122.820 -0.039 0.000 2.466 131 A HA 0.044 4.364 4.320 -0.001 0.000 0.238 131 A C 0.204 177.766 177.584 -0.038 0.000 1.074 131 A CA -0.227 51.793 52.037 -0.029 0.000 0.774 131 A CB -0.127 18.857 19.000 -0.027 0.000 1.015 131 A HN 0.814 nan 8.150 nan 0.000 0.498 132 N N 0.686 119.369 118.700 -0.029 0.000 2.353 132 N HA -0.073 4.667 4.740 -0.001 0.000 0.248 132 N C 0.578 176.065 175.510 -0.039 0.000 1.240 132 N CA 1.574 54.602 53.050 -0.035 0.000 0.862 132 N CB -0.050 38.418 38.487 -0.033 0.000 1.086 132 N HN 0.782 nan 8.380 nan 0.000 0.453 133 N N 0.123 118.794 118.700 -0.048 0.000 2.776 133 N HA -0.214 4.525 4.740 -0.001 0.000 0.250 133 N C -1.346 174.127 175.510 -0.061 0.000 1.112 133 N CA 0.981 54.002 53.050 -0.047 0.000 0.733 133 N CB -1.281 37.196 38.487 -0.016 0.000 1.097 133 N HN 0.443 nan 8.380 nan 0.000 0.558 134 S N 1.067 116.713 115.700 -0.089 0.000 2.564 134 S HA 0.305 4.774 4.470 -0.001 0.000 0.278 134 S C -2.255 172.260 174.600 -0.142 0.000 1.333 134 S CA -0.650 57.489 58.200 -0.102 0.000 1.048 134 S CB 1.052 64.172 63.200 -0.134 0.000 0.900 134 S HN 0.188 nan 8.310 nan 0.000 0.505 135 P HA 0.341 nan 4.420 nan 0.000 0.276 135 P C -1.015 176.227 177.300 -0.097 0.000 1.243 135 P CA -0.232 62.830 63.100 -0.064 0.000 0.768 135 P CB 0.062 31.864 31.700 0.170 0.000 0.856 136 c N 3.625 122.047 118.600 -0.296 0.000 3.173 136 c HA 0.534 5.104 4.570 -0.001 0.000 0.310 136 c C -0.847 173.061 174.090 -0.303 0.000 1.306 136 c CA -0.486 55.753 56.329 -0.149 0.000 1.426 136 c CB 1.398 43.758 42.510 -0.249 0.000 1.800 136 c HN 0.504 nan 8.230 nan 0.000 0.470 137 Y N 0.983 121.286 120.300 0.005 0.000 2.393 137 Y HA 0.646 5.195 4.550 -0.001 0.000 0.341 137 Y C 0.213 175.996 175.900 -0.194 0.000 0.988 137 Y CA -0.508 57.539 58.100 -0.088 0.000 1.078 137 Y CB 1.235 39.602 38.460 -0.155 0.000 1.203 137 Y HN 0.632 nan 8.280 nan 0.000 0.453 138 I N 3.460 124.028 120.570 -0.003 0.000 2.499 138 I HA 0.454 4.623 4.170 -0.001 0.000 0.296 138 I C -0.349 175.705 176.117 -0.105 0.000 0.992 138 I CA -0.105 61.175 61.300 -0.033 0.000 1.297 138 I CB 0.923 38.988 38.000 0.108 0.000 1.410 138 I HN 0.795 nan 8.210 nan 0.000 0.507 139 T N 2.703 117.152 114.554 -0.176 0.000 2.906 139 T HA 0.921 5.271 4.350 -0.001 0.000 0.295 139 T C -0.406 174.177 174.700 -0.195 0.000 1.061 139 T CA -0.525 61.413 62.100 -0.271 0.000 1.000 139 T CB 1.899 70.473 68.868 -0.490 0.000 1.103 139 T HN 1.055 nan 8.240 nan 0.000 0.486 140 G N -0.029 108.592 108.800 -0.299 0.000 2.316 140 G HA2 0.352 4.311 3.960 -0.001 0.000 0.296 140 G HA3 0.352 4.311 3.960 -0.001 0.000 0.296 140 G C -1.101 173.599 174.900 -0.334 0.000 1.399 140 G CA -0.865 44.088 45.100 -0.245 0.000 0.833 140 G HN 0.680 nan 8.290 nan 0.000 0.565 141 W N 1.134 122.382 121.300 -0.087 0.000 3.223 141 W HA 0.370 5.030 4.660 -0.001 0.000 0.389 141 W C 1.194 177.637 176.519 -0.127 0.000 1.118 141 W CA -0.102 57.120 57.345 -0.206 0.000 1.902 141 W CB 0.748 29.899 29.460 -0.514 0.000 1.094 141 W HN 0.824 nan 8.180 nan 0.000 0.666 142 G N 1.046 109.947 108.800 0.169 0.000 2.683 142 G HA2 0.257 4.217 3.960 -0.001 0.000 0.260 142 G HA3 0.257 4.217 3.960 -0.001 0.000 0.260 142 G C 0.171 175.140 174.900 0.115 0.000 1.238 142 G CA -0.669 44.533 45.100 0.171 0.000 0.934 142 G HN -0.039 nan 8.290 nan 0.000 0.534 143 L N -0.213 121.077 121.223 0.112 0.000 2.543 143 L HA 0.018 4.357 4.340 -0.001 0.000 0.285 143 L C 2.004 178.914 176.870 0.067 0.000 1.236 143 L CA 0.556 55.447 54.840 0.086 0.000 0.871 143 L CB 0.367 42.475 42.059 0.081 0.000 1.121 143 L HN 0.789 nan 8.230 nan 0.000 0.501 144 T N -0.813 113.775 114.554 0.057 0.000 3.081 144 T HA 0.211 4.561 4.350 -0.001 0.000 0.250 144 T C 0.798 175.524 174.700 0.043 0.000 1.100 144 T CA -0.039 62.089 62.100 0.047 0.000 1.038 144 T CB 0.294 69.186 68.868 0.042 0.000 0.962 144 T HN 0.603 nan 8.240 nan 0.000 0.516 148 N N 0.436 119.163 118.700 0.044 0.000 2.741 148 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 148 N C 0.586 176.121 175.510 0.043 0.000 1.115 148 N CA 1.519 54.594 53.050 0.042 0.000 0.724 148 N CB -0.923 37.584 38.487 0.034 0.000 1.090 148 N HN 0.919 nan 8.380 nan 0.000 0.558 149 G N -0.265 108.564 108.800 0.048 0.000 2.882 149 G HA2 0.523 4.482 3.960 -0.001 0.000 0.164 149 G HA3 0.523 4.482 3.960 -0.001 0.000 0.164 149 G C 0.017 174.950 174.900 0.054 0.000 1.429 149 G CA 0.086 45.214 45.100 0.047 0.000 1.059 149 G HN 0.336 nan 8.290 nan 0.000 0.581 150 Q N -1.066 118.768 119.800 0.056 0.000 2.451 150 Q HA 0.607 4.947 4.340 -0.001 0.000 0.281 150 Q C -0.856 175.186 176.000 0.070 0.000 1.099 150 Q CA -0.908 54.932 55.803 0.062 0.000 0.806 150 Q CB 1.848 30.616 28.738 0.051 0.000 1.419 150 Q HN 0.364 nan 8.270 nan 0.000 0.427 151 L N 1.454 122.726 121.223 0.081 0.000 2.499 151 L HA 0.249 4.589 4.340 -0.001 0.000 0.281 151 L C 0.548 177.464 176.870 0.076 0.000 1.234 151 L CA -0.110 54.783 54.840 0.088 0.000 0.839 151 L CB 0.180 42.288 42.059 0.082 0.000 1.104 151 L HN 0.865 nan 8.230 nan 0.000 0.500 152 A N 2.464 125.340 122.820 0.093 0.000 2.425 152 A HA 0.134 4.453 4.320 -0.001 0.000 0.242 152 A C 0.864 178.530 177.584 0.136 0.000 1.077 152 A CA -0.140 51.955 52.037 0.096 0.000 0.781 152 A CB 0.487 19.529 19.000 0.070 0.000 1.020 152 A HN 0.904 nan 8.150 nan 0.000 0.494 153 Q N 0.032 119.893 119.800 0.101 0.000 2.089 153 Q HA -0.015 4.325 4.340 -0.001 0.000 0.195 153 Q C 0.690 176.793 176.000 0.172 0.000 0.963 153 Q CA 1.495 57.357 55.803 0.099 0.000 0.834 153 Q CB -0.300 28.471 28.738 0.054 0.000 0.906 153 Q HN 0.940 nan 8.270 nan 0.000 0.452 154 T N -0.772 113.830 114.554 0.080 0.000 2.907 154 T HA 0.417 4.767 4.350 -0.001 0.000 0.284 154 T C -0.062 174.496 174.700 -0.238 0.000 1.004 154 T CA -0.912 61.132 62.100 -0.094 0.000 1.063 154 T CB 1.348 70.123 68.868 -0.155 0.000 0.992 154 T HN 0.018 nan 8.240 nan 0.000 0.483 155 L N 2.665 123.549 121.223 -0.565 0.000 2.578 155 L HA 0.179 4.519 4.340 -0.001 0.000 0.279 155 L C 0.044 176.648 176.870 -0.443 0.000 1.227 155 L CA 0.873 55.156 54.840 -0.927 0.000 0.900 155 L CB -0.114 41.473 42.059 -0.787 0.000 1.144 155 L HN 0.652 nan 8.230 nan 0.000 0.496 156 Q N 4.614 124.172 119.800 -0.404 0.000 2.301 156 Q HA 0.442 4.782 4.340 -0.001 0.000 0.267 156 Q C -1.092 174.824 176.000 -0.140 0.000 1.035 156 Q CA -0.591 55.109 55.803 -0.172 0.000 0.856 156 Q CB 2.080 30.754 28.738 -0.106 0.000 1.337 156 Q HN 0.761 nan 8.270 nan 0.000 0.450 157 Q N -0.616 119.168 119.800 -0.026 0.000 2.397 157 Q HA 0.886 5.225 4.340 -0.001 0.000 0.275 157 Q C -1.641 174.454 176.000 0.159 0.000 1.090 157 Q CA -1.105 54.708 55.803 0.017 0.000 0.809 157 Q CB 2.291 31.051 28.738 0.038 0.000 1.362 157 Q HN 0.535 nan 8.270 nan 0.000 0.431 158 A N 1.839 124.794 122.820 0.226 0.000 2.449 158 A HA 0.486 4.806 4.320 -0.001 0.000 0.302 158 A C -2.079 175.642 177.584 0.230 0.000 1.048 158 A CA -0.674 51.510 52.037 0.246 0.000 0.708 158 A CB 1.311 20.387 19.000 0.126 0.000 1.274 158 A HN 0.729 nan 8.150 nan 0.000 0.410 159 Y N 2.675 122.966 120.300 -0.015 0.000 2.436 159 Y HA 0.553 5.103 4.550 -0.001 0.000 0.343 159 Y C -0.740 175.045 175.900 -0.191 0.000 1.008 159 Y CA -0.305 57.552 58.100 -0.405 0.000 1.241 159 Y CB 0.377 38.631 38.460 -0.342 0.000 1.153 159 Y HN 0.475 nan 8.280 nan 0.000 0.521 160 L N 10.131 130.996 121.223 -0.596 0.000 2.454 160 L HA 0.376 4.715 4.340 -0.001 0.000 0.258 160 L C -2.547 174.024 176.870 -0.499 0.000 1.025 160 L CA -2.050 52.563 54.840 -0.379 0.000 0.901 160 L CB 1.503 43.474 42.059 -0.147 0.000 1.210 160 L HN 0.535 nan 8.230 nan 0.000 0.457 161 P HA 0.084 nan 4.420 nan 0.000 0.271 161 P C 0.133 177.311 177.300 -0.204 0.000 1.218 161 P CA -0.144 62.715 63.100 -0.401 0.000 0.780 161 P CB 0.627 32.166 31.700 -0.268 0.000 0.901 162 T N -0.826 113.626 114.554 -0.171 0.000 2.856 162 T HA 0.263 4.613 4.350 -0.001 0.000 0.306 162 T C -0.037 174.631 174.700 -0.052 0.000 1.062 162 T CA -0.388 61.650 62.100 -0.102 0.000 1.083 162 T CB 0.048 68.852 68.868 -0.107 0.000 0.984 162 T HN 0.087 nan 8.240 nan 0.000 0.542 163 V N 3.658 123.562 119.914 -0.018 0.000 2.409 163 V HA 0.312 4.432 4.120 -0.001 0.000 0.290 163 V C 0.055 176.128 176.094 -0.035 0.000 1.017 163 V CA -1.095 61.187 62.300 -0.030 0.000 0.841 163 V CB 1.029 32.856 31.823 0.007 0.000 1.003 163 V HN 1.161 nan 8.190 nan 0.000 0.426 164 D N 2.910 123.281 120.400 -0.048 0.000 2.354 164 D HA -0.087 4.553 4.640 -0.001 0.000 0.238 164 D C 1.093 177.400 176.300 0.012 0.000 1.250 164 D CA -0.091 53.907 54.000 -0.003 0.000 0.911 164 D CB 0.646 41.447 40.800 0.001 0.000 1.163 164 D HN 0.466 nan 8.370 nan 0.000 0.456 165 Y N 0.679 120.955 120.300 -0.040 0.000 2.165 165 Y HA -0.166 4.384 4.550 -0.001 0.000 0.286 165 Y C 2.439 178.318 175.900 -0.035 0.000 1.155 165 Y CA 2.571 60.654 58.100 -0.027 0.000 1.164 165 Y CB -0.668 37.782 38.460 -0.017 0.000 0.978 165 Y HN 0.476 nan 8.280 nan 0.000 0.513 166 A N 0.394 123.173 122.820 -0.068 0.000 1.908 166 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 166 A C 2.295 179.736 177.584 -0.238 0.000 1.181 166 A CA 2.211 54.155 52.037 -0.154 0.000 0.627 166 A CB -1.080 17.904 19.000 -0.027 0.000 0.818 166 A HN 0.590 nan 8.150 nan 0.000 0.445 167 I N -1.534 118.886 120.570 -0.250 0.000 2.277 167 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 167 I C 2.598 178.392 176.117 -0.538 0.000 1.094 167 I CA 0.870 61.925 61.300 -0.408 0.000 1.393 167 I CB -0.398 37.325 38.000 -0.462 0.000 1.078 167 I HN 0.493 nan 8.210 nan 0.000 0.417 168 c N 1.074 119.458 118.600 -0.360 0.000 2.422 168 c HA -0.070 4.500 4.570 -0.001 0.000 0.279 168 c C 2.248 176.335 174.090 -0.005 0.000 1.305 168 c CA 1.147 57.398 56.329 -0.131 0.000 1.757 168 c CB -1.122 41.397 42.510 0.014 0.000 1.962 168 c HN 0.559 nan 8.230 nan 0.000 0.499 169 S N 0.466 116.023 115.700 -0.238 0.000 3.700 169 S HA 0.263 4.733 4.470 -0.001 0.000 0.192 169 S C 1.031 175.564 174.600 -0.112 0.000 1.430 169 S CA 0.659 58.733 58.200 -0.209 0.000 0.999 169 S CB -0.108 62.735 63.200 -0.595 0.000 1.411 169 S HN 1.001 nan 8.310 nan 0.000 0.491 170 S N 0.451 116.196 115.700 0.075 0.000 2.569 170 S HA -0.366 4.103 4.470 -0.001 0.000 0.331 170 S C 0.750 175.283 174.600 -0.111 0.000 1.248 170 S CA 1.855 60.048 58.200 -0.012 0.000 1.168 170 S CB -1.471 61.717 63.200 -0.020 0.000 0.595 170 S HN 0.773 nan 8.310 nan 0.000 0.517 171 Y N -0.794 119.455 120.300 -0.085 0.000 3.255 171 Y HA 0.460 5.010 4.550 -0.001 0.000 0.254 171 Y C 1.959 177.757 175.900 -0.171 0.000 0.887 171 Y CA 0.084 58.108 58.100 -0.127 0.000 1.161 171 Y CB -0.726 37.732 38.460 -0.004 0.000 1.152 171 Y HN 0.213 nan 8.280 nan 0.000 0.513 172 W N 0.267 121.682 121.300 0.191 0.000 3.211 172 W HA 0.355 5.014 4.660 -0.001 0.000 0.292 172 W C 1.202 177.766 176.519 0.076 0.000 1.268 172 W CA 0.689 58.106 57.345 0.120 0.000 1.702 172 W CB -0.125 29.420 29.460 0.142 0.000 1.092 172 W HN 0.658 nan 8.180 nan 0.000 0.643 173 G N 1.355 110.301 108.800 0.243 0.000 2.582 173 G HA2 -0.466 3.494 3.960 -0.001 0.000 0.288 173 G HA3 -0.466 3.494 3.960 -0.001 0.000 0.288 173 G C 1.187 176.166 174.900 0.132 0.000 1.247 173 G CA 1.182 46.364 45.100 0.136 0.000 0.972 173 G HN 0.437 nan 8.290 nan 0.000 0.557 174 S N -1.404 114.360 115.700 0.108 0.000 2.507 174 S HA -0.014 4.455 4.470 -0.001 0.000 0.235 174 S C 2.096 176.768 174.600 0.120 0.000 0.988 174 S CA 2.228 60.487 58.200 0.098 0.000 0.944 174 S CB -0.373 62.870 63.200 0.072 0.000 0.762 174 S HN 0.967 nan 8.310 nan 0.000 0.526 175 T N 1.750 116.405 114.554 0.169 0.000 2.833 175 T HA 0.083 4.433 4.350 -0.001 0.000 0.269 175 T C 0.650 175.436 174.700 0.142 0.000 1.054 175 T CA 0.812 63.005 62.100 0.155 0.000 1.135 175 T CB -0.229 68.807 68.868 0.281 0.000 0.869 175 T HN 0.274 nan 8.240 nan 0.000 0.466 176 V N 2.765 122.779 119.914 0.167 0.000 2.509 176 V HA 0.304 4.423 4.120 -0.001 0.000 0.284 176 V C 0.081 176.306 176.094 0.217 0.000 1.047 176 V CA -0.552 61.823 62.300 0.125 0.000 0.952 176 V CB 1.409 33.266 31.823 0.057 0.000 0.988 176 V HN 0.146 nan 8.190 nan 0.000 0.469 177 K N 2.965 123.483 120.400 0.197 0.000 2.238 177 K HA 0.362 4.682 4.320 -0.001 0.000 0.239 177 K C 0.669 177.344 176.600 0.125 0.000 0.987 177 K CA -0.922 55.475 56.287 0.184 0.000 0.857 177 K CB 0.875 33.394 32.500 0.033 0.000 1.154 177 K HN 0.450 nan 8.250 nan 0.000 0.439 178 N N 0.369 118.968 118.700 -0.169 0.000 2.520 178 N HA -0.123 4.616 4.740 -0.001 0.000 0.185 178 N C 0.700 176.115 175.510 -0.159 0.000 1.068 178 N CA 0.885 53.715 53.050 -0.368 0.000 0.911 178 N CB 0.120 38.248 38.487 -0.600 0.000 0.961 178 N HN 0.517 nan 8.380 nan 0.000 0.446 179 S N -1.310 114.324 115.700 -0.109 0.000 2.701 179 S HA 0.209 4.678 4.470 -0.001 0.000 0.220 179 S C 0.436 175.051 174.600 0.024 0.000 0.954 179 S CA -0.223 57.933 58.200 -0.074 0.000 0.936 179 S CB -0.249 62.867 63.200 -0.139 0.000 0.777 179 S HN 0.139 nan 8.310 nan 0.000 0.518 180 M N 0.919 120.535 119.600 0.027 0.000 2.662 180 M HA 0.557 5.036 4.480 -0.001 0.000 0.310 180 M C -1.279 175.060 176.300 0.064 0.000 1.204 180 M CA -0.821 54.506 55.300 0.045 0.000 0.891 180 M CB 2.478 35.079 32.600 0.001 0.000 1.732 180 M HN -0.141 nan 8.290 nan 0.000 0.467 181 V N 0.722 120.688 119.914 0.087 0.000 2.459 181 V HA 0.419 4.539 4.120 -0.001 0.000 0.295 181 V C -0.761 175.423 176.094 0.150 0.000 1.029 181 V CA -0.788 61.569 62.300 0.094 0.000 0.874 181 V CB 1.682 33.533 31.823 0.046 0.000 0.985 181 V HN 0.952 nan 8.190 nan 0.000 0.438 182 c N 3.846 122.508 118.600 0.103 0.000 2.358 182 c HA 0.947 5.516 4.570 -0.001 0.000 0.342 182 c C 0.518 174.696 174.090 0.147 0.000 1.234 182 c CA -0.441 55.968 56.329 0.133 0.000 1.969 182 c CB 0.527 43.105 42.510 0.114 0.000 2.346 182 c HN 1.057 nan 8.230 nan 0.000 0.525 183 A N 2.235 125.196 122.820 0.235 0.000 2.547 183 A HA 0.890 5.209 4.320 -0.001 0.000 0.297 183 A C 0.059 177.724 177.584 0.135 0.000 1.056 183 A CA 0.488 52.594 52.037 0.116 0.000 0.688 183 A CB 0.871 19.864 19.000 -0.011 0.000 1.282 183 A HN 2.402 nan 8.150 nan 0.000 0.400 184 G N 0.970 109.798 108.800 0.047 0.000 2.545 184 G HA2 0.423 4.382 3.960 -0.001 0.000 0.240 184 G HA3 0.423 4.382 3.960 -0.001 0.000 0.240 184 G C 1.425 176.381 174.900 0.093 0.000 1.172 184 G CA 1.489 46.619 45.100 0.050 0.000 0.949 184 G HN 2.877 nan 8.290 nan 0.000 0.574 185 G N -0.297 108.558 108.800 0.091 0.000 2.141 185 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.242 185 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.242 185 G C 0.844 175.757 174.900 0.022 0.000 0.982 185 G CA 1.470 46.611 45.100 0.068 0.000 0.662 185 G HN 2.241 nan 8.290 nan 0.000 0.527 186 D N 0.225 120.643 120.400 0.029 0.000 2.363 186 D HA 0.323 4.963 4.640 -0.001 0.000 0.220 186 D C 1.772 178.073 176.300 0.003 0.000 0.994 186 D CA 0.820 54.831 54.000 0.019 0.000 0.890 186 D CB -0.697 40.124 40.800 0.035 0.000 0.906 186 D HN 1.661 nan 8.370 nan 0.000 0.530 187 G N 0.949 109.747 108.800 -0.004 0.000 2.149 187 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.235 187 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.235 187 G C 0.058 174.962 174.900 0.006 0.000 1.018 187 G CA -0.102 44.992 45.100 -0.011 0.000 0.728 187 G HN 0.470 nan 8.290 nan 0.000 0.508 188 R N 0.118 120.646 120.500 0.046 0.000 2.465 188 R HA 0.234 4.573 4.340 -0.001 0.000 0.273 188 R C 0.841 177.174 176.300 0.055 0.000 0.952 188 R CA 1.616 57.750 56.100 0.056 0.000 1.103 188 R CB 0.076 30.416 30.300 0.067 0.000 0.861 188 R HN 1.264 nan 8.270 nan 0.000 0.425 189 S N -0.126 115.611 115.700 0.060 0.000 2.611 189 S HA 0.429 4.898 4.470 -0.001 0.000 0.270 189 S C -0.224 174.414 174.600 0.063 0.000 1.131 189 S CA -0.754 57.485 58.200 0.065 0.000 0.826 189 S CB 1.053 64.286 63.200 0.056 0.000 1.095 189 S HN 0.753 nan 8.310 nan 0.000 0.461 190 G N -0.512 108.321 108.800 0.055 0.000 2.667 190 G HA2 0.534 4.494 3.960 -0.001 0.000 0.250 190 G HA3 0.534 4.494 3.960 -0.001 0.000 0.250 190 G C -0.098 174.826 174.900 0.040 0.000 1.212 190 G CA 0.038 45.160 45.100 0.036 0.000 0.874 190 G HN 1.296 nan 8.290 nan 0.000 0.561 191 c N -1.292 117.341 118.600 0.056 0.000 3.320 191 c HA 0.501 5.070 4.570 -0.001 0.000 0.335 191 c C -0.631 173.517 174.090 0.096 0.000 1.430 191 c CA -0.741 55.630 56.329 0.070 0.000 1.271 191 c CB 1.018 43.569 42.510 0.069 0.000 1.609 191 c HN 0.831 nan 8.230 nan 0.000 0.457 192 Q N 0.795 120.658 119.800 0.104 0.000 2.283 192 Q HA 0.410 4.749 4.340 -0.001 0.000 0.301 192 Q C 1.015 177.118 176.000 0.172 0.000 1.063 192 Q CA 2.217 58.099 55.803 0.132 0.000 0.952 192 Q CB 0.233 29.042 28.738 0.119 0.000 1.166 192 Q HN 1.521 nan 8.270 nan 0.000 0.381 193 G N 2.470 111.395 108.800 0.208 0.000 2.213 193 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 193 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 193 G C 0.470 175.580 174.900 0.350 0.000 0.992 193 G CA 0.141 45.423 45.100 0.303 0.000 0.632 193 G HN 0.629 nan 8.290 nan 0.000 0.511 194 D N 0.900 121.434 120.400 0.222 0.000 2.327 194 D HA 0.184 4.823 4.640 -0.001 0.000 0.205 194 D C 1.447 177.830 176.300 0.139 0.000 0.989 194 D CA 0.743 54.852 54.000 0.180 0.000 0.873 194 D CB 0.023 40.888 40.800 0.107 0.000 0.955 194 D HN 0.340 nan 8.370 nan 0.000 0.515 195 S N -0.370 115.410 115.700 0.132 0.000 2.643 195 S HA 0.202 4.672 4.470 -0.001 0.000 0.310 195 S C 1.578 176.182 174.600 0.006 0.000 1.253 195 S CA 1.027 59.285 58.200 0.095 0.000 1.047 195 S CB 0.603 63.921 63.200 0.197 0.000 0.767 195 S HN 0.513 nan 8.310 nan 0.000 0.498 196 G N 2.248 111.021 108.800 -0.046 0.000 2.268 196 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.240 196 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.240 196 G C 0.463 175.370 174.900 0.011 0.000 1.010 196 G CA 0.124 45.184 45.100 -0.067 0.000 0.618 196 G HN 1.159 nan 8.290 nan 0.000 0.516 197 G N 1.073 109.907 108.800 0.056 0.000 2.621 197 G HA2 0.604 4.563 3.960 -0.001 0.000 0.271 197 G HA3 0.604 4.563 3.960 -0.001 0.000 0.271 197 G C -1.978 172.930 174.900 0.014 0.000 1.236 197 G CA -0.193 44.942 45.100 0.060 0.000 0.958 197 G HN 0.401 nan 8.290 nan 0.000 0.512 198 P HA 0.281 nan 4.420 nan 0.000 0.281 198 P C -1.005 176.065 177.300 -0.383 0.000 1.249 198 P CA -0.548 62.375 63.100 -0.296 0.000 0.810 198 P CB 1.865 33.214 31.700 -0.585 0.000 1.008 199 L N 4.055 125.026 121.223 -0.420 0.000 2.280 199 L HA 0.359 4.699 4.340 -0.001 0.000 0.287 199 L C -0.233 176.406 176.870 -0.386 0.000 1.023 199 L CA -0.375 54.145 54.840 -0.534 0.000 0.819 199 L CB 0.128 41.601 42.059 -0.977 0.000 1.212 199 L HN 0.349 nan 8.230 nan 0.000 0.420 200 H N 4.529 123.516 119.070 -0.137 0.000 2.552 200 H HA 0.383 4.938 4.556 -0.001 0.000 0.311 200 H C -0.806 174.667 175.328 0.242 0.000 1.071 200 H CA -0.536 55.565 56.048 0.089 0.000 1.307 200 H CB 1.076 30.839 29.762 0.001 0.000 1.416 200 H HN 0.589 nan 8.280 nan 0.000 0.464 201 c N 4.045 122.851 118.600 0.344 0.000 2.507 201 c HA 0.229 4.798 4.570 -0.001 0.000 0.319 201 c C 0.323 174.434 174.090 0.035 0.000 1.208 201 c CA -0.946 55.449 56.329 0.110 0.000 1.619 201 c CB 1.329 43.660 42.510 -0.297 0.000 2.230 201 c HN 0.650 nan 8.230 nan 0.000 0.492 202 L N 4.150 125.271 121.223 -0.169 0.000 2.278 202 L HA 0.687 5.027 4.340 -0.001 0.000 0.287 202 L C -0.594 176.148 176.870 -0.213 0.000 1.072 202 L CA 0.609 55.180 54.840 -0.448 0.000 0.819 202 L CB 0.435 42.141 42.059 -0.590 0.000 1.176 202 L HN 0.566 nan 8.230 nan 0.000 0.435 203 V N 4.794 124.626 119.914 -0.138 0.000 2.623 203 V HA 0.355 4.474 4.120 -0.001 0.000 0.304 203 V C 0.141 176.212 176.094 -0.038 0.000 1.054 203 V CA -1.007 61.255 62.300 -0.064 0.000 0.882 203 V CB 1.544 33.369 31.823 0.003 0.000 1.002 203 V HN 0.846 nan 8.190 nan 0.000 0.424 204 N N 3.474 122.152 118.700 -0.035 0.000 2.716 204 N HA -0.233 4.506 4.740 -0.001 0.000 0.250 204 N C 1.135 176.627 175.510 -0.029 0.000 1.033 204 N CA 0.894 53.930 53.050 -0.023 0.000 0.727 204 N CB -0.736 37.749 38.487 -0.004 0.000 0.950 204 N HN 1.544 nan 8.380 nan 0.000 0.541 205 G N -0.977 107.789 108.800 -0.058 0.000 2.205 205 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.261 205 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.261 205 G C -0.138 174.723 174.900 -0.066 0.000 0.980 205 G CA 0.633 45.698 45.100 -0.059 0.000 0.632 205 G HN 0.604 nan 8.290 nan 0.000 0.533 206 Q N -0.399 119.365 119.800 -0.060 0.000 2.333 206 Q HA 0.607 4.947 4.340 -0.001 0.000 0.267 206 Q C -0.802 175.187 176.000 -0.018 0.000 1.012 206 Q CA -1.021 54.783 55.803 0.002 0.000 0.824 206 Q CB 1.141 29.907 28.738 0.047 0.000 1.290 206 Q HN 0.283 nan 8.270 nan 0.000 0.449 207 Y N 1.138 121.522 120.300 0.140 0.000 2.442 207 Y HA 0.379 4.928 4.550 -0.001 0.000 0.330 207 Y C 0.355 176.394 175.900 0.232 0.000 1.129 207 Y CA 0.342 58.577 58.100 0.225 0.000 1.365 207 Y CB 1.196 39.840 38.460 0.307 0.000 1.233 207 Y HN 0.636 nan 8.280 nan 0.000 0.529 208 A N 2.389 125.457 122.820 0.414 0.000 2.454 208 A HA 0.700 5.020 4.320 -0.001 0.000 0.302 208 A C -1.411 176.388 177.584 0.359 0.000 1.079 208 A CA -0.815 51.421 52.037 0.332 0.000 0.731 208 A CB 1.087 20.235 19.000 0.247 0.000 1.299 208 A HN 0.453 nan 8.150 nan 0.000 0.413 209 V N 3.334 123.360 119.914 0.186 0.000 2.356 209 V HA 0.145 4.265 4.120 -0.001 0.000 0.258 209 V C 0.866 176.964 176.094 0.006 0.000 1.065 209 V CA 0.086 62.425 62.300 0.065 0.000 0.935 209 V CB -0.515 31.310 31.823 0.003 0.000 1.061 209 V HN 1.004 nan 8.190 nan 0.000 0.484 210 H N 3.099 122.127 119.070 -0.070 0.000 2.544 210 H HA 0.228 4.783 4.556 -0.001 0.000 0.269 210 H C 1.129 176.399 175.328 -0.097 0.000 0.970 210 H CA 0.687 56.693 56.048 -0.070 0.000 1.219 210 H CB 1.250 30.962 29.762 -0.083 0.000 1.421 210 H HN 0.679 nan 8.280 nan 0.000 0.555 211 G N 0.489 109.248 108.800 -0.069 0.000 2.563 211 G HA2 0.445 4.404 3.960 -0.001 0.000 0.302 211 G HA3 0.445 4.404 3.960 -0.001 0.000 0.302 211 G C -1.288 173.637 174.900 0.042 0.000 1.301 211 G CA -0.356 44.716 45.100 -0.048 0.000 0.965 211 G HN -0.023 nan 8.290 nan 0.000 0.480 212 V N 1.334 121.330 119.914 0.136 0.000 2.357 212 V HA 0.333 4.453 4.120 -0.001 0.000 0.284 212 V C 0.458 176.656 176.094 0.173 0.000 1.018 212 V CA -0.636 61.727 62.300 0.105 0.000 0.841 212 V CB 1.336 33.152 31.823 -0.013 0.000 0.991 212 V HN 0.803 nan 8.190 nan 0.000 0.437 213 T N 3.641 118.307 114.554 0.187 0.000 2.867 213 T HA 0.069 4.418 4.350 -0.001 0.000 0.297 213 T C 1.025 175.668 174.700 -0.095 0.000 0.989 213 T CA 0.737 62.797 62.100 -0.067 0.000 1.159 213 T CB 1.023 69.873 68.868 -0.030 0.000 0.928 213 T HN 0.820 nan 8.240 nan 0.000 0.538 214 S N 2.474 118.037 115.700 -0.230 0.000 2.979 214 S HA 0.455 4.924 4.470 -0.001 0.000 0.243 214 S C -0.144 174.531 174.600 0.125 0.000 1.036 214 S CA -0.363 57.861 58.200 0.041 0.000 0.846 214 S CB 0.203 63.433 63.200 0.050 0.000 0.806 214 S HN 0.685 nan 8.310 nan 0.000 0.568 215 F N 0.100 119.911 119.950 -0.232 0.000 2.693 215 F HA 0.710 5.237 4.527 -0.001 0.000 0.309 215 F C -0.145 175.561 175.800 -0.157 0.000 1.129 215 F CA -0.666 57.218 58.000 -0.194 0.000 0.948 215 F CB 1.136 40.016 39.000 -0.201 0.000 1.315 215 F HN 0.026 nan 8.300 nan 0.000 0.447 216 V N 0.027 120.073 119.914 0.219 0.000 5.259 216 V HA 0.572 4.691 4.120 -0.001 0.000 0.136 216 V C 1.051 177.474 176.094 0.548 0.000 0.888 216 V CA -0.197 62.292 62.300 0.314 0.000 1.412 216 V CB 0.230 32.149 31.823 0.159 0.000 2.358 216 V HN 0.829 nan 8.190 nan 0.000 0.398 217 R N -0.486 120.098 120.500 0.140 0.000 2.307 217 R HA 0.474 4.813 4.340 -0.001 0.000 0.200 217 R C 2.082 178.406 176.300 0.040 0.000 0.893 217 R CA 0.258 56.403 56.100 0.076 0.000 1.042 217 R CB 0.296 30.627 30.300 0.051 0.000 1.059 217 R HN 0.494 nan 8.270 nan 0.000 0.530 218 L N 0.032 121.265 121.223 0.018 0.000 2.217 218 L HA 0.096 4.435 4.340 -0.001 0.000 0.211 218 L C 0.518 177.390 176.870 0.003 0.000 1.107 218 L CA 0.933 55.769 54.840 -0.007 0.000 0.783 218 L CB 0.208 42.240 42.059 -0.044 0.000 0.919 218 L HN 0.321 nan 8.230 nan 0.000 0.442 219 G N -3.331 105.481 108.800 0.020 0.000 2.321 219 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.298 219 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.298 219 G C -0.552 174.375 174.900 0.045 0.000 1.385 219 G CA -0.380 44.736 45.100 0.027 0.000 0.856 219 G HN -0.143 nan 8.290 nan 0.000 0.584 220 c N 0.275 118.904 118.600 0.047 0.000 2.511 220 c HA 0.515 5.084 4.570 -0.001 0.000 0.300 220 c C 0.622 174.740 174.090 0.047 0.000 1.393 220 c CA 0.367 56.730 56.329 0.057 0.000 1.637 220 c CB -2.496 40.046 42.510 0.054 0.000 1.637 220 c HN 0.976 nan 8.230 nan 0.000 0.595 221 V N -0.564 119.338 119.914 -0.021 0.000 2.323 221 V HA -0.021 4.098 4.120 -0.001 0.000 0.272 221 V C -0.038 175.997 176.094 -0.099 0.000 1.806 221 V CA -0.583 61.677 62.300 -0.067 0.000 0.734 221 V CB -0.425 31.341 31.823 -0.096 0.000 1.276 221 V HN 0.313 nan 8.190 nan 0.000 0.470 222 T N 6.138 120.626 114.554 -0.110 0.000 2.902 222 T HA 0.347 4.696 4.350 -0.001 0.000 0.301 222 T C 0.995 175.545 174.700 -0.251 0.000 1.012 222 T CA 0.757 62.774 62.100 -0.138 0.000 1.151 222 T CB 0.178 68.977 68.868 -0.115 0.000 0.946 222 T HN 0.857 nan 8.240 nan 0.000 0.542 223 R N 0.247 120.557 120.500 -0.316 0.000 3.951 223 R HA -0.131 4.208 4.340 -0.001 0.000 0.352 223 R C -0.403 175.586 176.300 -0.518 0.000 1.178 223 R CA 0.756 56.465 56.100 -0.652 0.000 0.949 223 R CB -0.870 28.857 30.300 -0.955 0.000 1.452 223 R HN 0.434 nan 8.270 nan 0.000 0.540 224 K N 0.695 120.901 120.400 -0.325 0.000 2.682 224 K HA 0.266 4.585 4.320 -0.001 0.000 0.189 224 K C -2.391 174.285 176.600 0.126 0.000 1.062 224 K CA -1.668 54.392 56.287 -0.379 0.000 0.997 224 K CB 1.472 33.645 32.500 -0.546 0.000 1.405 224 K HN 0.045 nan 8.250 nan 0.000 0.588 225 P HA -0.021 nan 4.420 nan 0.000 0.269 225 P C -0.110 177.392 177.300 0.336 0.000 1.217 225 P CA 0.022 63.315 63.100 0.321 0.000 0.783 225 P CB 0.381 32.276 31.700 0.326 0.000 0.898 226 T N 0.854 115.491 114.554 0.138 0.000 2.940 226 T HA 0.193 4.542 4.350 -0.001 0.000 0.309 226 T C 0.317 174.798 174.700 -0.366 0.000 1.056 226 T CA -0.026 61.996 62.100 -0.129 0.000 1.137 226 T CB 0.050 68.811 68.868 -0.178 0.000 0.976 226 T HN 0.107 nan 8.240 nan 0.000 0.547 227 V N 3.841 123.250 119.914 -0.843 0.000 2.513 227 V HA 0.604 4.723 4.120 -0.001 0.000 0.299 227 V C -0.638 174.840 176.094 -1.026 0.000 1.035 227 V CA -0.813 60.910 62.300 -0.961 0.000 0.889 227 V CB 1.113 31.885 31.823 -1.751 0.000 0.988 227 V HN 0.762 nan 8.190 nan 0.000 0.440 228 F N 0.486 120.238 119.950 -0.330 0.000 2.551 228 F HA 0.480 5.007 4.527 -0.001 0.000 0.316 228 F C 0.772 176.491 175.800 -0.135 0.000 1.089 228 F CA -0.843 57.044 58.000 -0.187 0.000 0.915 228 F CB 1.797 40.724 39.000 -0.122 0.000 1.186 228 F HN 0.327 nan 8.300 nan 0.000 0.456 229 T N 1.913 116.507 114.554 0.066 0.000 2.902 229 T HA 0.040 4.390 4.350 -0.001 0.000 0.301 229 T C 0.225 174.984 174.700 0.099 0.000 1.012 229 T CA -0.151 61.969 62.100 0.033 0.000 1.151 229 T CB 0.145 68.946 68.868 -0.112 0.000 0.946 229 T HN 0.478 nan 8.240 nan 0.000 0.542 230 R N 3.585 124.175 120.500 0.150 0.000 2.248 230 R HA 0.226 4.566 4.340 -0.001 0.000 0.337 230 R C 0.999 177.418 176.300 0.199 0.000 1.085 230 R CA -0.317 55.867 56.100 0.140 0.000 0.934 230 R CB -0.009 30.349 30.300 0.096 0.000 1.034 230 R HN 0.522 nan 8.270 nan 0.000 0.465 231 V N 3.064 123.048 119.914 0.116 0.000 2.392 231 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 231 V C 2.109 178.281 176.094 0.129 0.000 1.059 231 V CA 2.350 64.724 62.300 0.123 0.000 1.051 231 V CB -0.369 31.464 31.823 0.018 0.000 0.658 231 V HN 0.945 nan 8.190 nan 0.000 0.455 232 S N 0.612 116.330 115.700 0.030 0.000 2.515 232 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 232 S C 1.848 176.444 174.600 -0.006 0.000 0.987 232 S CA 0.913 59.107 58.200 -0.010 0.000 0.936 232 S CB -0.247 62.922 63.200 -0.052 0.000 0.766 232 S HN 0.560 nan 8.310 nan 0.000 0.528 233 A N -0.016 122.797 122.820 -0.011 0.000 2.167 233 A HA 0.278 4.597 4.320 -0.001 0.000 0.214 233 A C 1.139 178.489 177.584 -0.389 0.000 1.151 233 A CA 0.402 52.307 52.037 -0.221 0.000 0.735 233 A CB -0.515 18.278 19.000 -0.344 0.000 0.802 233 A HN 0.662 nan 8.150 nan 0.000 0.467 234 Y N -1.171 119.167 120.300 0.064 0.000 2.612 234 Y HA 0.251 4.801 4.550 -0.001 0.000 0.250 234 Y C 1.556 177.572 175.900 0.193 0.000 1.175 234 Y CA -0.841 57.359 58.100 0.168 0.000 1.205 234 Y CB 0.368 38.938 38.460 0.183 0.000 1.201 234 Y HN 0.124 nan 8.280 nan 0.000 0.532 235 I N -0.607 120.070 120.570 0.179 0.000 2.163 235 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 235 I C 2.105 178.277 176.117 0.091 0.000 1.085 235 I CA 1.416 62.782 61.300 0.110 0.000 1.347 235 I CB -1.183 36.841 38.000 0.040 0.000 1.044 235 I HN 0.138 nan 8.210 nan 0.000 0.408 236 S N -0.217 115.538 115.700 0.093 0.000 2.368 236 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 236 S C 1.684 176.341 174.600 0.094 0.000 1.030 236 S CA 1.306 59.545 58.200 0.064 0.000 0.999 236 S CB -0.491 62.742 63.200 0.054 0.000 0.844 236 S HN 0.592 nan 8.310 nan 0.000 0.459 237 W N 2.316 123.641 121.300 0.042 0.000 2.333 237 W HA -0.140 4.519 4.660 -0.001 0.000 0.316 237 W C 1.714 178.232 176.519 -0.002 0.000 1.215 237 W CA 1.262 58.643 57.345 0.060 0.000 1.278 237 W CB -0.591 29.012 29.460 0.240 0.000 1.154 237 W HN 0.201 nan 8.180 nan 0.000 0.486 238 I N 0.977 121.566 120.570 0.032 0.000 2.127 238 I HA -0.418 3.751 4.170 -0.001 0.000 0.241 238 I C 2.222 178.107 176.117 -0.386 0.000 1.075 238 I CA 1.792 62.934 61.300 -0.264 0.000 1.334 238 I CB -0.878 37.112 38.000 -0.016 0.000 1.040 238 I HN 0.049 nan 8.210 nan 0.000 0.405 239 N N 1.018 119.585 118.700 -0.222 0.000 2.104 239 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 239 N C 1.569 176.916 175.510 -0.272 0.000 1.024 239 N CA 1.265 54.182 53.050 -0.221 0.000 0.853 239 N CB -0.634 37.781 38.487 -0.120 0.000 1.008 239 N HN 0.353 nan 8.380 nan 0.000 0.424 240 N N 0.406 118.939 118.700 -0.279 0.000 2.166 240 N HA -0.069 4.671 4.740 -0.001 0.000 0.186 240 N C 1.833 177.118 175.510 -0.375 0.000 1.019 240 N CA 0.507 53.394 53.050 -0.273 0.000 0.856 240 N CB -0.469 37.883 38.487 -0.225 0.000 0.993 240 N HN 0.054 nan 8.380 nan 0.000 0.426 241 V N 1.447 120.997 119.914 -0.607 0.000 2.307 241 V HA -0.131 3.988 4.120 -0.001 0.000 0.245 241 V C 2.206 177.943 176.094 -0.595 0.000 1.045 241 V CA 1.136 63.048 62.300 -0.646 0.000 1.024 241 V CB -0.366 30.869 31.823 -0.979 0.000 0.651 241 V HN 0.215 nan 8.190 nan 0.000 0.449 242 I N 0.485 120.616 120.570 -0.731 0.000 2.315 242 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 242 I C 2.572 178.526 176.117 -0.272 0.000 1.117 242 I CA 1.383 62.239 61.300 -0.739 0.000 1.404 242 I CB -0.477 37.058 38.000 -0.775 0.000 1.071 242 I HN 0.278 nan 8.210 nan 0.000 0.419 243 A N 0.338 123.022 122.820 -0.227 0.000 1.968 243 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 243 A C 2.312 179.854 177.584 -0.070 0.000 1.169 243 A CA 1.726 53.694 52.037 -0.115 0.000 0.638 243 A CB -0.500 18.433 19.000 -0.112 0.000 0.812 243 A HN 0.497 nan 8.150 nan 0.000 0.446 244 S N -0.959 114.687 115.700 -0.091 0.000 2.556 244 S HA 0.192 4.661 4.470 -0.001 0.000 0.216 244 S C 0.468 175.077 174.600 0.016 0.000 0.970 244 S CA -0.523 57.651 58.200 -0.043 0.000 0.912 244 S CB -0.092 63.067 63.200 -0.068 0.000 0.790 244 S HN 0.474 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.746 118.700 0.077 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.172 53.050 0.204 0.000 0.885 245 N CB 0.000 38.715 38.487 0.380 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667