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 2bd5_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 0.000 176.123 176.094 0.048 0.000 1.182 16 V CA 0.000 62.327 62.300 0.044 0.000 1.235 16 V CB 0.000 31.835 31.823 0.020 0.000 1.184 17 V N 2.998 122.944 119.914 0.053 0.000 2.567 17 V HA 0.729 4.848 4.120 -0.001 0.000 0.289 17 V C 1.325 177.451 176.094 0.054 0.000 1.049 17 V CA 0.785 63.115 62.300 0.051 0.000 0.969 17 V CB 1.320 33.172 31.823 0.049 0.000 0.995 17 V HN 1.644 nan 8.190 nan 0.000 0.471 18 G N 3.347 112.179 108.800 0.052 0.000 2.225 18 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.267 18 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.267 18 G C 0.490 175.435 174.900 0.074 0.000 1.024 18 G CA 0.211 45.347 45.100 0.059 0.000 0.784 18 G HN 1.331 nan 8.290 nan 0.000 0.507 19 G N -1.150 107.691 108.800 0.069 0.000 2.557 19 G HA2 0.856 4.815 3.960 -0.001 0.000 0.292 19 G HA3 0.856 4.815 3.960 -0.001 0.000 0.292 19 G C 0.222 175.169 174.900 0.078 0.000 1.237 19 G CA 0.510 45.659 45.100 0.082 0.000 0.978 19 G HN 1.317 nan 8.290 nan 0.000 0.498 20 T N -2.493 112.114 114.554 0.087 0.000 2.906 20 T HA 0.530 4.880 4.350 -0.001 0.000 0.295 20 T C -0.435 174.302 174.700 0.062 0.000 1.061 20 T CA -0.755 61.390 62.100 0.074 0.000 1.000 20 T CB 2.289 71.210 68.868 0.089 0.000 1.103 20 T HN 0.575 nan 8.240 nan 0.000 0.486 21 E N 0.862 121.095 120.200 0.056 0.000 2.376 21 E HA 0.429 4.778 4.350 -0.001 0.000 0.266 21 E C 0.302 176.959 176.600 0.095 0.000 1.009 21 E CA -0.639 55.798 56.400 0.063 0.000 0.902 21 E CB 0.495 30.241 29.700 0.076 0.000 0.972 21 E HN 0.861 nan 8.360 nan 0.000 0.439 22 A N 3.515 126.411 122.820 0.127 0.000 2.425 22 A HA 0.047 4.366 4.320 -0.001 0.000 0.242 22 A C 0.086 177.751 177.584 0.135 0.000 1.077 22 A CA -0.253 51.885 52.037 0.169 0.000 0.781 22 A CB 1.021 20.187 19.000 0.276 0.000 1.020 22 A HN 0.645 nan 8.150 nan 0.000 0.494 23 Q N 0.983 120.771 119.800 -0.020 0.000 2.373 23 Q HA 0.119 4.458 4.340 -0.001 0.000 0.255 23 Q C 1.449 177.330 176.000 -0.198 0.000 0.980 23 Q CA 0.653 56.390 55.803 -0.109 0.000 0.882 23 Q CB 0.772 29.414 28.738 -0.160 0.000 1.249 23 Q HN 0.853 nan 8.270 nan 0.000 0.438 24 R N 1.761 122.048 120.500 -0.356 0.000 2.117 24 R HA -0.190 4.149 4.340 -0.001 0.000 0.243 24 R C 1.185 177.424 176.300 -0.102 0.000 1.143 24 R CA 2.293 58.111 56.100 -0.470 0.000 0.968 24 R CB -0.128 29.968 30.300 -0.340 0.000 0.863 24 R HN 0.861 nan 8.270 nan 0.000 0.444 25 N N -0.759 117.866 118.700 -0.124 0.000 2.251 25 N HA 0.025 4.764 4.740 -0.001 0.000 0.217 25 N C 0.493 175.827 175.510 -0.293 0.000 1.124 25 N CA 0.069 53.017 53.050 -0.169 0.000 0.843 25 N CB 0.646 38.976 38.487 -0.263 0.000 1.024 25 N HN -0.021 nan 8.380 nan 0.000 0.501 26 S N -0.352 115.110 115.700 -0.395 0.000 2.371 26 S HA 0.033 4.503 4.470 -0.001 0.000 0.224 26 S C -0.312 173.695 174.600 -0.989 0.000 1.029 26 S CA 0.716 58.411 58.200 -0.841 0.000 0.978 26 S CB -0.138 62.372 63.200 -1.150 0.000 0.833 26 S HN 0.619 nan 8.310 nan 0.000 0.466 27 W N 1.503 122.689 121.300 -0.190 0.000 1.890 27 W HA 0.378 5.037 4.660 -0.001 0.000 0.293 27 W C -2.327 174.165 176.519 -0.045 0.000 0.895 27 W CA -1.419 55.805 57.345 -0.202 0.000 1.968 27 W CB 0.659 29.965 29.460 -0.257 0.000 2.198 27 W HN 0.088 nan 8.180 nan 0.000 0.401 28 P HA -0.117 nan 4.420 nan 0.000 0.237 28 P C 1.405 178.798 177.300 0.156 0.000 1.178 28 P CA 1.239 64.408 63.100 0.114 0.000 0.766 28 P CB 0.265 31.978 31.700 0.021 0.000 0.876 29 S N -1.904 113.915 115.700 0.197 0.000 2.558 29 S HA -0.000 4.469 4.470 -0.001 0.000 0.217 29 S C 1.084 175.816 174.600 0.219 0.000 0.975 29 S CA -0.262 58.056 58.200 0.196 0.000 0.912 29 S CB -0.695 62.629 63.200 0.206 0.000 0.776 29 S HN 0.052 nan 8.310 nan 0.000 0.526 30 Q N 1.953 121.909 119.800 0.261 0.000 2.313 30 Q HA 0.481 4.820 4.340 -0.001 0.000 0.266 30 Q C -0.422 175.757 176.000 0.298 0.000 0.989 30 Q CA -0.306 55.650 55.803 0.255 0.000 0.890 30 Q CB 0.382 29.243 28.738 0.205 0.000 1.200 30 Q HN 0.611 nan 8.270 nan 0.000 0.396 31 I N -0.044 120.706 120.570 0.301 0.000 2.846 31 I HA 0.658 4.827 4.170 -0.001 0.000 0.307 31 I C -0.692 175.668 176.117 0.405 0.000 1.053 31 I CA -0.720 60.756 61.300 0.292 0.000 1.050 31 I CB 2.413 40.503 38.000 0.151 0.000 1.239 31 I HN 0.451 nan 8.210 nan 0.000 0.439 32 S N 4.055 119.885 115.700 0.216 0.000 2.429 32 S HA 0.658 5.128 4.470 -0.001 0.000 0.302 32 S C -0.809 173.805 174.600 0.024 0.000 1.115 32 S CA -0.564 57.703 58.200 0.111 0.000 1.095 32 S CB 0.416 63.455 63.200 -0.269 0.000 0.987 32 S HN 0.718 nan 8.310 nan 0.000 0.474 33 L N 5.834 127.051 121.223 -0.010 0.000 2.275 33 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 33 L C -0.501 176.327 176.870 -0.070 0.000 1.046 33 L CA 0.404 55.223 54.840 -0.034 0.000 0.805 33 L CB 1.122 43.169 42.059 -0.019 0.000 1.193 33 L HN 0.738 nan 8.230 nan 0.000 0.426 34 Q N 4.097 123.911 119.800 0.024 0.000 2.394 34 Q HA 0.452 4.791 4.340 -0.001 0.000 0.273 34 Q C -1.528 174.671 176.000 0.332 0.000 1.089 34 Q CA -0.729 55.135 55.803 0.102 0.000 0.812 34 Q CB 2.576 31.358 28.738 0.073 0.000 1.353 34 Q HN 0.692 nan 8.270 nan 0.000 0.438 35 Y N -1.923 118.542 120.300 0.274 0.000 2.833 35 Y HA 0.419 4.968 4.550 -0.002 0.000 0.323 35 Y C 1.264 177.235 175.900 0.118 0.000 1.220 35 Y CA -0.577 57.668 58.100 0.241 0.000 1.174 35 Y CB 0.023 38.536 38.460 0.089 0.000 1.404 35 Y HN 0.647 nan 8.280 nan 0.000 0.607 36 S N -0.599 115.009 115.700 -0.153 0.000 2.523 36 S HA -0.122 4.348 4.470 -0.001 0.000 0.264 36 S C 0.449 174.934 174.600 -0.192 0.000 0.978 36 S CA 0.823 58.931 58.200 -0.153 0.000 0.963 36 S CB -1.751 61.396 63.200 -0.088 0.000 0.737 36 S HN 0.930 nan 8.310 nan 0.000 0.528 37 S N -1.319 114.233 115.700 -0.247 0.000 2.911 37 S HA 0.803 5.273 4.470 -0.001 0.000 0.319 37 S C -1.506 172.863 174.600 -0.385 0.000 1.154 37 S CA -1.293 56.779 58.200 -0.214 0.000 0.857 37 S CB 0.278 63.437 63.200 -0.068 0.000 1.279 37 S HN 0.448 nan 8.310 nan 0.000 0.593 38 W N -0.107 121.104 121.300 -0.147 0.000 2.819 38 W HA 0.764 5.424 4.660 0.001 0.000 0.337 38 W C -0.476 175.888 176.519 -0.259 0.000 1.077 38 W CA -0.549 56.678 57.345 -0.197 0.000 1.226 38 W CB 2.282 31.660 29.460 -0.137 0.000 1.419 38 W HN 0.964 nan 8.180 nan 0.000 0.502 39 A N 1.796 124.479 122.820 -0.228 0.000 2.330 39 A HA 0.461 4.780 4.320 -0.001 0.000 0.313 39 A C -1.334 176.118 177.584 -0.221 0.000 1.124 39 A CA -0.815 51.030 52.037 -0.321 0.000 0.774 39 A CB 0.434 19.055 19.000 -0.632 0.000 1.198 39 A HN 0.766 nan 8.150 nan 0.000 0.465 40 H N 1.459 120.456 119.070 -0.121 0.000 3.004 40 H HA 0.290 4.845 4.556 -0.001 0.000 0.316 40 H C 0.961 176.333 175.328 0.074 0.000 1.014 40 H CA 1.755 57.774 56.048 -0.049 0.000 1.454 40 H CB 1.050 30.747 29.762 -0.107 0.000 1.472 40 H HN 0.569 nan 8.280 nan 0.000 0.571 41 T N 3.041 117.392 114.554 -0.339 0.000 2.987 41 T HA 0.237 4.587 4.350 -0.001 0.000 0.248 41 T C -0.248 174.320 174.700 -0.220 0.000 0.997 41 T CA 0.518 62.567 62.100 -0.085 0.000 1.013 41 T CB 0.181 69.193 68.868 0.240 0.000 1.077 41 T HN 0.615 nan 8.240 nan 0.000 0.483 42 c N -0.080 118.248 118.600 -0.454 0.000 3.318 42 c HA 0.797 5.367 4.570 -0.001 0.000 0.322 42 c C 0.741 174.814 174.090 -0.027 0.000 1.398 42 c CA -0.986 55.258 56.329 -0.140 0.000 1.339 42 c CB 1.273 43.731 42.510 -0.088 0.000 1.668 42 c HN 0.555 nan 8.230 nan 0.000 0.462 43 G N -0.281 108.616 108.800 0.161 0.000 2.557 43 G HA2 0.799 4.759 3.960 -0.001 0.000 0.302 43 G HA3 0.799 4.759 3.960 -0.001 0.000 0.302 43 G C -0.292 174.686 174.900 0.130 0.000 1.311 43 G CA 0.210 45.464 45.100 0.256 0.000 1.030 43 G HN 1.415 nan 8.290 nan 0.000 0.509 44 G N -2.299 106.592 108.800 0.151 0.000 2.495 44 G HA2 0.541 4.501 3.960 -0.001 0.000 0.294 44 G HA3 0.541 4.501 3.960 -0.001 0.000 0.294 44 G C -1.440 173.531 174.900 0.118 0.000 1.397 44 G CA -0.363 44.797 45.100 0.100 0.000 0.790 44 G HN 0.709 nan 8.290 nan 0.000 0.486 45 T N 0.623 115.238 114.554 0.101 0.000 2.879 45 T HA 0.452 4.801 4.350 -0.001 0.000 0.290 45 T C -0.679 174.092 174.700 0.118 0.000 0.993 45 T CA -0.364 61.803 62.100 0.113 0.000 0.975 45 T CB 1.677 70.595 68.868 0.083 0.000 0.981 45 T HN 0.572 nan 8.240 nan 0.000 0.439 46 L N 5.493 126.792 121.223 0.127 0.000 2.418 46 L HA 0.401 4.740 4.340 -0.001 0.000 0.274 46 L C 0.874 177.816 176.870 0.120 0.000 1.135 46 L CA 0.289 55.201 54.840 0.121 0.000 0.870 46 L CB -0.095 42.030 42.059 0.110 0.000 1.154 46 L HN 0.786 nan 8.230 nan 0.000 0.462 47 I N 0.922 121.571 120.570 0.132 0.000 4.139 47 I HA 0.384 4.554 4.170 -0.001 0.000 0.320 47 I C 0.547 176.733 176.117 0.114 0.000 1.290 47 I CA -0.180 61.184 61.300 0.108 0.000 1.253 47 I CB 0.004 38.052 38.000 0.080 0.000 1.122 47 I HN 0.397 nan 8.210 nan 0.000 0.421 48 R N 0.993 121.600 120.500 0.178 0.000 2.869 48 R HA 0.407 4.746 4.340 -0.001 0.000 0.263 48 R C 0.179 176.568 176.300 0.148 0.000 1.066 48 R CA -0.654 55.554 56.100 0.180 0.000 0.960 48 R CB 0.773 31.250 30.300 0.296 0.000 1.221 48 R HN 0.056 nan 8.270 nan 0.000 0.474 49 Q N 0.863 120.727 119.800 0.107 0.000 2.291 49 Q HA -0.126 4.213 4.340 -0.001 0.000 0.206 49 Q C 0.584 176.600 176.000 0.027 0.000 0.976 49 Q CA 1.584 57.422 55.803 0.059 0.000 0.875 49 Q CB 0.118 28.879 28.738 0.039 0.000 0.927 49 Q HN 0.434 nan 8.270 nan 0.000 0.450 50 N N -1.824 116.890 118.700 0.024 0.000 2.291 50 N HA 0.036 4.775 4.740 -0.001 0.000 0.244 50 N C -1.365 173.967 175.510 -0.296 0.000 1.216 50 N CA -0.155 52.812 53.050 -0.138 0.000 0.879 50 N CB -0.012 38.343 38.487 -0.221 0.000 1.167 50 N HN 0.048 nan 8.380 nan 0.000 0.515 51 W N 0.186 121.483 121.300 -0.004 0.000 2.883 51 W HA 0.643 5.302 4.660 -0.001 0.000 0.335 51 W C -0.840 175.683 176.519 0.007 0.000 1.083 51 W CA -0.786 56.556 57.345 -0.006 0.000 1.233 51 W CB 2.031 31.480 29.460 -0.018 0.000 1.412 51 W HN -0.323 nan 8.180 nan 0.000 0.490 52 V N 4.389 124.475 119.914 0.287 0.000 2.680 52 V HA 0.470 4.590 4.120 -0.001 0.000 0.309 52 V C -0.286 175.922 176.094 0.189 0.000 1.052 52 V CA -1.192 61.218 62.300 0.184 0.000 0.908 52 V CB 1.909 33.799 31.823 0.112 0.000 1.001 52 V HN 0.610 nan 8.190 nan 0.000 0.431 53 M N 3.954 123.635 119.600 0.136 0.000 2.238 53 M HA 0.666 5.146 4.480 -0.001 0.000 0.350 53 M C -0.449 175.891 176.300 0.066 0.000 1.138 53 M CA 0.375 55.742 55.300 0.110 0.000 1.040 53 M CB 1.585 34.241 32.600 0.092 0.000 1.639 53 M HN 0.833 nan 8.290 nan 0.000 0.451 54 T N 2.617 117.190 114.554 0.032 0.000 2.647 54 T HA 0.804 5.153 4.350 -0.001 0.000 0.295 54 T C -1.543 173.088 174.700 -0.116 0.000 1.126 54 T CA -0.432 61.650 62.100 -0.031 0.000 1.040 54 T CB 1.436 70.286 68.868 -0.030 0.000 1.472 54 T HN 0.837 nan 8.240 nan 0.000 0.500 55 A N 0.619 123.308 122.820 -0.218 0.000 2.327 55 A HA 0.726 5.045 4.320 -0.001 0.000 0.283 55 A C 1.570 178.871 177.584 -0.472 0.000 1.127 55 A CA 0.258 52.076 52.037 -0.365 0.000 0.810 55 A CB 0.237 18.951 19.000 -0.476 0.000 1.066 55 A HN 1.242 nan 8.150 nan 0.000 0.492 56 A N 1.299 123.739 122.820 -0.633 0.000 1.917 56 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 56 A C 1.829 179.010 177.584 -0.672 0.000 1.182 56 A CA 2.063 53.611 52.037 -0.816 0.000 0.633 56 A CB -1.187 16.846 19.000 -1.612 0.000 0.819 56 A HN 1.129 nan 8.150 nan 0.000 0.448 57 H N -1.948 116.733 119.070 -0.648 0.000 2.545 57 H HA -0.054 4.502 4.556 -0.001 0.000 0.282 57 H C 1.838 177.142 175.328 -0.041 0.000 1.020 57 H CA 1.251 57.226 56.048 -0.122 0.000 1.243 57 H CB -0.755 29.057 29.762 0.083 0.000 1.377 57 H HN 0.435 nan 8.280 nan 0.000 0.581 58 c N 1.476 119.796 118.600 -0.468 0.000 2.432 58 c HA -0.015 4.555 4.570 -0.001 0.000 0.282 58 c C 2.353 176.389 174.090 -0.090 0.000 1.388 58 c CA 0.871 57.045 56.329 -0.259 0.000 1.777 58 c CB -0.603 41.734 42.510 -0.287 0.000 1.882 58 c HN 0.694 nan 8.230 nan 0.000 0.520 59 V N -3.375 116.493 119.914 -0.077 0.000 3.070 59 V HA 0.280 4.399 4.120 -0.001 0.000 0.345 59 V C 0.878 176.998 176.094 0.042 0.000 1.403 59 V CA 0.323 62.616 62.300 -0.012 0.000 1.155 59 V CB -0.520 31.297 31.823 -0.010 0.000 1.140 59 V HN 0.174 nan 8.190 nan 0.000 0.505 60 D N 2.388 122.840 120.400 0.088 0.000 2.117 60 D HA -0.014 4.625 4.640 -0.001 0.000 0.197 60 D C 1.586 177.937 176.300 0.084 0.000 0.987 60 D CA 1.878 55.970 54.000 0.154 0.000 0.829 60 D CB 0.037 40.979 40.800 0.236 0.000 0.961 60 D HN 0.723 nan 8.370 nan 0.000 0.460 61 R N 1.391 121.914 120.500 0.038 0.000 2.543 61 R HA 0.125 4.464 4.340 -0.001 0.000 0.277 61 R C 0.392 176.692 176.300 -0.001 0.000 1.074 61 R CA -0.133 55.965 56.100 -0.004 0.000 1.076 61 R CB -0.521 29.736 30.300 -0.071 0.000 0.993 61 R HN -0.037 nan 8.270 nan 0.000 0.459 62 E N 1.938 122.138 120.200 0.001 0.000 2.515 62 E HA 0.204 4.554 4.350 -0.001 0.000 0.315 62 E C -0.582 176.020 176.600 0.003 0.000 1.523 62 E CA 0.127 56.535 56.400 0.012 0.000 1.704 62 E CB -0.707 29.001 29.700 0.013 0.000 1.395 62 E HN 0.560 nan 8.360 nan 0.000 0.490 63 L N -0.336 120.889 121.223 0.002 0.000 2.376 63 L HA 0.492 4.831 4.340 -0.001 0.000 0.267 63 L C 0.846 177.758 176.870 0.070 0.000 1.035 63 L CA -1.018 53.831 54.840 0.016 0.000 0.800 63 L CB 1.425 43.469 42.059 -0.024 0.000 1.290 63 L HN 0.049 nan 8.230 nan 0.000 0.462 64 T N 0.163 114.776 114.554 0.099 0.000 2.824 64 T HA 0.629 4.979 4.350 -0.001 0.000 0.277 64 T C -0.372 174.498 174.700 0.283 0.000 0.975 64 T CA -0.540 61.648 62.100 0.147 0.000 0.966 64 T CB 1.195 70.120 68.868 0.094 0.000 1.054 64 T HN 0.712 nan 8.240 nan 0.000 0.533 65 R N -1.609 118.955 120.500 0.106 0.000 2.709 65 R HA 0.636 4.975 4.340 -0.001 0.000 0.270 65 R C -2.376 173.853 176.300 -0.117 0.000 1.038 65 R CA -0.911 55.097 56.100 -0.154 0.000 0.872 65 R CB 0.590 30.506 30.300 -0.639 0.000 1.259 65 R HN 0.374 nan 8.270 nan 0.000 0.473 66 V N 1.760 121.605 119.914 -0.114 0.000 2.483 66 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 66 V C -0.552 175.469 176.094 -0.121 0.000 1.035 66 V CA -0.703 61.550 62.300 -0.079 0.000 0.896 66 V CB 1.912 33.711 31.823 -0.041 0.000 0.986 66 V HN 0.539 nan 8.190 nan 0.000 0.447 67 V N 5.730 125.571 119.914 -0.123 0.000 2.357 67 V HA 0.528 4.647 4.120 -0.001 0.000 0.284 67 V C -0.078 175.938 176.094 -0.130 0.000 1.018 67 V CA -0.586 61.583 62.300 -0.218 0.000 0.841 67 V CB 1.605 33.263 31.823 -0.275 0.000 0.991 67 V HN 0.724 nan 8.190 nan 0.000 0.437 68 V N 1.609 121.432 119.914 -0.151 0.000 2.850 68 V HA 1.000 5.119 4.120 -0.001 0.000 0.315 68 V C 1.000 177.067 176.094 -0.046 0.000 1.064 68 V CA 0.058 62.340 62.300 -0.030 0.000 0.979 68 V CB 1.143 32.961 31.823 -0.008 0.000 1.039 68 V HN 1.501 nan 8.190 nan 0.000 0.452 69 G N 1.071 109.912 108.800 0.070 0.000 2.179 69 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.257 69 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.257 69 G C -0.025 174.908 174.900 0.054 0.000 1.010 69 G CA 0.669 45.817 45.100 0.081 0.000 0.736 69 G HN 1.436 nan 8.290 nan 0.000 0.513 70 E N -0.944 119.338 120.200 0.137 0.000 2.313 70 E HA 0.666 5.015 4.350 -0.001 0.000 0.272 70 E C 0.776 177.654 176.600 0.463 0.000 1.038 70 E CA -0.545 55.946 56.400 0.152 0.000 0.863 70 E CB 0.861 30.536 29.700 -0.043 0.000 1.060 70 E HN 0.406 nan 8.360 nan 0.000 0.402 71 H N 2.306 121.546 119.070 0.283 0.000 2.006 71 H HA 0.320 4.876 4.556 -0.001 0.000 0.189 71 H C -0.654 174.931 175.328 0.429 0.000 0.887 71 H CA 0.020 56.293 56.048 0.376 0.000 0.958 71 H CB 0.380 30.246 29.762 0.173 0.000 1.163 71 H HN 0.407 nan 8.280 nan 0.000 0.364 72 N N 1.436 120.201 118.700 0.108 0.000 2.444 72 N HA 0.114 4.853 4.740 -0.001 0.000 0.262 72 N C 0.616 176.110 175.510 -0.028 0.000 0.974 72 N CA -0.095 52.970 53.050 0.025 0.000 0.933 72 N CB 1.205 39.710 38.487 0.029 0.000 1.137 72 N HN 0.407 nan 8.380 nan 0.000 0.498 73 L N 2.532 123.676 121.223 -0.131 0.000 2.265 73 L HA -0.043 4.296 4.340 -0.001 0.000 0.215 73 L C 1.263 178.071 176.870 -0.103 0.000 1.117 73 L CA 0.789 55.480 54.840 -0.250 0.000 0.782 73 L CB -0.064 41.777 42.059 -0.364 0.000 0.914 73 L HN 0.524 nan 8.230 nan 0.000 0.441 74 N N -0.426 118.244 118.700 -0.050 0.000 2.236 74 N HA 0.039 4.778 4.740 -0.001 0.000 0.196 74 N C 0.064 175.572 175.510 -0.003 0.000 1.114 74 N CA 0.119 53.156 53.050 -0.022 0.000 0.859 74 N CB 0.730 39.210 38.487 -0.012 0.000 0.982 74 N HN 0.518 nan 8.380 nan 0.000 0.493 75 Q N -0.179 119.624 119.800 0.005 0.000 2.418 75 Q HA 0.315 4.655 4.340 -0.001 0.000 0.282 75 Q C -1.429 174.586 176.000 0.026 0.000 1.044 75 Q CA -0.915 54.898 55.803 0.017 0.000 0.813 75 Q CB 1.189 29.940 28.738 0.021 0.000 1.428 75 Q HN -0.213 nan 8.270 nan 0.000 0.402 76 N N 1.407 120.123 118.700 0.026 0.000 2.468 76 N HA 0.059 4.799 4.740 -0.001 0.000 0.265 76 N C -0.340 175.180 175.510 0.016 0.000 1.199 76 N CA 0.265 53.332 53.050 0.029 0.000 0.928 76 N CB 0.554 39.056 38.487 0.024 0.000 1.059 76 N HN 0.635 nan 8.380 nan 0.000 0.467 77 N N 2.588 121.290 118.700 0.003 0.000 2.282 77 N HA 0.103 4.843 4.740 -0.001 0.000 0.185 77 N C 0.647 176.106 175.510 -0.085 0.000 1.099 77 N CA 0.728 53.763 53.050 -0.025 0.000 0.878 77 N CB 0.274 38.752 38.487 -0.014 0.000 0.993 77 N HN 0.790 nan 8.380 nan 0.000 0.481 78 G N 0.904 109.665 108.800 -0.065 0.000 2.162 78 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.260 78 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.260 78 G C 0.768 175.585 174.900 -0.138 0.000 0.976 78 G CA 1.309 46.362 45.100 -0.078 0.000 0.655 78 G HN 0.474 nan 8.290 nan 0.000 0.533 79 T N -2.858 111.581 114.554 -0.192 0.000 3.087 79 T HA 0.456 4.805 4.350 -0.001 0.000 0.283 79 T C 0.305 174.895 174.700 -0.184 0.000 0.956 79 T CA 0.508 62.448 62.100 -0.268 0.000 0.894 79 T CB 0.852 69.345 68.868 -0.624 0.000 1.160 79 T HN 0.308 nan 8.240 nan 0.000 0.532 80 E N 2.116 122.202 120.200 -0.191 0.000 2.354 80 E HA 0.486 4.836 4.350 -0.001 0.000 0.269 80 E C -0.351 176.020 176.600 -0.382 0.000 1.036 80 E CA -0.058 56.133 56.400 -0.347 0.000 0.876 80 E CB 0.659 30.040 29.700 -0.532 0.000 1.009 80 E HN 0.470 nan 8.360 nan 0.000 0.416 81 Q N 1.657 121.204 119.800 -0.421 0.000 2.337 81 Q HA 0.439 4.778 4.340 -0.001 0.000 0.266 81 Q C -1.232 174.477 176.000 -0.485 0.000 1.023 81 Q CA -0.743 54.861 55.803 -0.332 0.000 0.829 81 Q CB 1.543 30.198 28.738 -0.138 0.000 1.306 81 Q HN 0.496 nan 8.270 nan 0.000 0.449 82 Y N 0.452 120.682 120.300 -0.116 0.000 2.335 82 Y HA 0.616 5.166 4.550 -0.001 0.000 0.338 82 Y C -0.394 175.407 175.900 -0.164 0.000 0.977 82 Y CA -0.975 57.014 58.100 -0.185 0.000 1.114 82 Y CB 1.764 40.073 38.460 -0.252 0.000 1.182 82 Y HN 0.349 nan 8.280 nan 0.000 0.463 83 V N 2.805 122.688 119.914 -0.051 0.000 2.808 83 V HA 0.796 4.915 4.120 -0.001 0.000 0.308 83 V C 0.026 176.071 176.094 -0.083 0.000 1.099 83 V CA -0.601 61.663 62.300 -0.060 0.000 0.920 83 V CB 1.750 33.538 31.823 -0.059 0.000 1.014 83 V HN 0.921 nan 8.190 nan 0.000 0.425 84 G N 4.278 113.043 108.800 -0.058 0.000 2.594 84 G HA2 0.434 4.393 3.960 -0.001 0.000 0.243 84 G HA3 0.434 4.393 3.960 -0.001 0.000 0.243 84 G C -0.438 174.438 174.900 -0.039 0.000 1.229 84 G CA -0.235 44.846 45.100 -0.032 0.000 0.843 84 G HN 0.914 nan 8.290 nan 0.000 0.578 85 V N 1.443 121.351 119.914 -0.011 0.000 2.406 85 V HA 0.172 4.291 4.120 -0.001 0.000 0.272 85 V C 1.079 177.157 176.094 -0.027 0.000 1.043 85 V CA -0.100 62.184 62.300 -0.026 0.000 0.915 85 V CB 1.253 33.080 31.823 0.008 0.000 0.988 85 V HN 1.003 nan 8.190 nan 0.000 0.466 86 Q N 3.891 123.646 119.800 -0.075 0.000 2.324 86 Q HA 0.216 4.556 4.340 -0.001 0.000 0.207 86 Q C 0.683 176.648 176.000 -0.058 0.000 0.928 86 Q CA 0.692 56.452 55.803 -0.071 0.000 0.890 86 Q CB 0.597 29.264 28.738 -0.118 0.000 1.001 86 Q HN 0.670 nan 8.270 nan 0.000 0.517 87 K N 0.343 120.696 120.400 -0.079 0.000 2.523 87 K HA 0.447 4.766 4.320 -0.001 0.000 0.257 87 K C -1.723 174.887 176.600 0.018 0.000 0.932 87 K CA -0.473 55.798 56.287 -0.026 0.000 0.812 87 K CB 1.640 34.118 32.500 -0.037 0.000 1.326 87 K HN 0.032 nan 8.250 nan 0.000 0.433 88 I N 3.731 124.340 120.570 0.066 0.000 2.406 88 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 88 I C -0.796 175.409 176.117 0.145 0.000 0.999 88 I CA -1.135 60.228 61.300 0.106 0.000 1.124 88 I CB 1.989 40.039 38.000 0.083 0.000 1.289 88 I HN 0.193 nan 8.210 nan 0.000 0.441 89 V N 7.316 127.352 119.914 0.203 0.000 2.326 89 V HA 0.322 4.441 4.120 -0.001 0.000 0.281 89 V C 0.144 176.419 176.094 0.302 0.000 1.015 89 V CA -0.658 61.776 62.300 0.223 0.000 0.823 89 V CB 1.493 33.427 31.823 0.186 0.000 1.009 89 V HN 0.395 nan 8.190 nan 0.000 0.436 90 V N 3.671 123.737 119.914 0.253 0.000 2.785 90 V HA 0.286 4.406 4.120 -0.001 0.000 0.300 90 V C 0.606 176.871 176.094 0.285 0.000 1.062 90 V CA -0.719 61.716 62.300 0.224 0.000 1.029 90 V CB 1.351 33.275 31.823 0.169 0.000 1.024 90 V HN 0.826 nan 8.190 nan 0.000 0.477 91 H N 6.495 125.562 119.070 -0.005 0.000 3.034 91 H HA 0.036 4.592 4.556 -0.001 0.000 0.324 91 H C -1.653 173.698 175.328 0.039 0.000 1.015 91 H CA -1.178 54.725 56.048 -0.241 0.000 1.429 91 H CB 1.626 31.058 29.762 -0.551 0.000 1.429 91 H HN 0.365 nan 8.280 nan 0.000 0.585 92 P HA -0.129 nan 4.420 nan 0.000 0.225 92 P C 0.804 178.262 177.300 0.263 0.000 1.148 92 P CA 1.340 64.492 63.100 0.086 0.000 0.779 92 P CB -0.087 31.587 31.700 -0.043 0.000 0.780 93 Y N -2.585 117.819 120.300 0.174 0.000 2.466 93 Y HA 0.048 4.597 4.550 -0.001 0.000 0.272 93 Y C 1.312 177.120 175.900 -0.155 0.000 1.169 93 Y CA -1.072 56.865 58.100 -0.272 0.000 1.285 93 Y CB 0.161 37.941 38.460 -1.134 0.000 1.078 93 Y HN 0.017 nan 8.280 nan 0.000 0.523 94 W N 3.040 124.400 121.300 0.100 0.000 2.210 94 W HA 0.032 4.691 4.660 -0.001 0.000 0.330 94 W C -0.930 175.632 176.519 0.072 0.000 1.334 94 W CA 0.194 57.608 57.345 0.115 0.000 1.227 94 W CB 0.699 30.226 29.460 0.112 0.000 1.178 94 W HN 0.061 nan 8.180 nan 0.000 0.560 95 N N 3.615 121.771 118.700 -0.907 0.000 2.519 95 N HA 0.139 4.878 4.740 -0.001 0.000 0.286 95 N C 0.437 175.087 175.510 -1.434 0.000 1.079 95 N CA -0.310 52.202 53.050 -0.898 0.000 0.878 95 N CB 1.514 39.732 38.487 -0.448 0.000 1.375 95 N HN 0.347 nan 8.380 nan 0.000 0.514 96 T N 0.950 114.828 114.554 -1.127 0.000 2.778 96 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 96 T C 0.457 174.927 174.700 -0.382 0.000 1.050 96 T CA 1.314 63.052 62.100 -0.602 0.000 1.137 96 T CB -0.035 68.761 68.868 -0.120 0.000 0.860 96 T HN 0.506 nan 8.240 nan 0.000 0.468 97 D N 0.586 120.781 120.400 -0.343 0.000 2.363 97 D HA 0.124 4.764 4.640 -0.001 0.000 0.226 97 D C 0.687 176.845 176.300 -0.238 0.000 1.020 97 D CA 0.560 54.426 54.000 -0.223 0.000 0.892 97 D CB 0.121 40.818 40.800 -0.173 0.000 0.900 97 D HN 0.383 nan 8.370 nan 0.000 0.531 98 D N -2.255 117.942 120.400 -0.339 0.000 2.958 98 D HA 0.546 5.185 4.640 -0.001 0.000 0.306 98 D C 0.160 176.295 176.300 -0.274 0.000 1.226 98 D CA 0.273 54.114 54.000 -0.265 0.000 1.032 98 D CB 1.134 41.804 40.800 -0.217 0.000 1.400 98 D HN -0.145 nan 8.370 nan 0.000 0.587 99 A N -1.362 121.440 122.820 -0.030 0.000 3.608 99 A HA 0.278 4.598 4.320 -0.001 0.000 0.223 99 A C 1.476 179.074 177.584 0.024 0.000 0.836 99 A CA 1.312 53.364 52.037 0.026 0.000 1.868 99 A CB -2.253 16.772 19.000 0.043 0.000 0.811 99 A HN 2.007 nan 8.150 nan 0.000 0.690 100 G N -2.605 106.244 108.800 0.082 0.000 2.472 100 G HA2 0.244 4.204 3.960 -0.001 0.000 0.205 100 G HA3 0.244 4.204 3.960 -0.001 0.000 0.205 100 G C 0.423 175.417 174.900 0.156 0.000 1.270 100 G CA 0.629 45.729 45.100 -0.001 0.000 0.974 100 G HN 1.937 nan 8.290 nan 0.000 0.542 101 Y N -1.453 118.907 120.300 0.098 0.000 4.569 101 Y HA -0.173 4.376 4.550 -0.001 0.000 0.237 101 Y C 0.865 176.695 175.900 -0.117 0.000 1.090 101 Y CA 0.954 58.979 58.100 -0.124 0.000 2.052 101 Y CB -1.433 37.001 38.460 -0.043 0.000 1.621 101 Y HN 0.697 nan 8.280 nan 0.000 0.682 102 D N 1.908 122.272 120.400 -0.061 0.000 2.608 102 D HA 0.435 5.074 4.640 -0.001 0.000 0.224 102 D C -0.161 175.873 176.300 -0.445 0.000 1.123 102 D CA 0.495 54.250 54.000 -0.408 0.000 1.030 102 D CB -0.308 40.390 40.800 -0.170 0.000 1.093 102 D HN 0.457 nan 8.370 nan 0.000 0.497 103 I N 0.653 120.927 120.570 -0.494 0.000 2.841 103 I HA 0.658 4.828 4.170 -0.001 0.000 0.298 103 I C -1.839 174.132 176.117 -0.242 0.000 1.304 103 I CA -0.599 60.468 61.300 -0.389 0.000 1.019 103 I CB 1.793 39.451 38.000 -0.570 0.000 1.282 103 I HN 0.208 nan 8.210 nan 0.000 0.432 104 A N 6.975 129.772 122.820 -0.038 0.000 2.594 104 A HA 0.792 5.112 4.320 -0.001 0.000 0.295 104 A C -2.143 175.578 177.584 0.228 0.000 1.071 104 A CA -0.543 51.583 52.037 0.147 0.000 0.685 104 A CB 1.709 20.715 19.000 0.011 0.000 1.285 104 A HN 0.600 nan 8.150 nan 0.000 0.405 105 L N 1.496 122.898 121.223 0.298 0.000 2.346 105 L HA 0.598 4.937 4.340 -0.001 0.000 0.276 105 L C -1.039 176.046 176.870 0.358 0.000 1.006 105 L CA -0.543 54.468 54.840 0.286 0.000 0.817 105 L CB 1.677 43.803 42.059 0.112 0.000 1.272 105 L HN 0.603 nan 8.230 nan 0.000 0.421 106 L N 3.544 124.967 121.223 0.334 0.000 2.325 106 L HA 0.549 4.888 4.340 -0.001 0.000 0.281 106 L C -0.085 176.779 176.870 -0.010 0.000 1.004 106 L CA -0.522 54.410 54.840 0.154 0.000 0.823 106 L CB 1.822 43.926 42.059 0.075 0.000 1.236 106 L HN 0.569 nan 8.230 nan 0.000 0.415 107 R N 3.565 123.830 120.500 -0.392 0.000 2.265 107 R HA 0.517 4.857 4.340 -0.001 0.000 0.314 107 R C -0.715 175.304 176.300 -0.469 0.000 1.053 107 R CA -0.526 54.988 56.100 -0.977 0.000 0.931 107 R CB 0.721 30.244 30.300 -1.295 0.000 1.024 107 R HN 0.588 nan 8.270 nan 0.000 0.457 108 L N 3.502 124.475 121.223 -0.416 0.000 2.418 108 L HA 0.239 4.579 4.340 -0.001 0.000 0.265 108 L C 1.490 178.238 176.870 -0.204 0.000 1.143 108 L CA -0.321 54.382 54.840 -0.228 0.000 0.809 108 L CB 1.207 43.168 42.059 -0.163 0.000 1.124 108 L HN 0.803 nan 8.230 nan 0.000 0.456 109 A N 1.867 124.611 122.820 -0.127 0.000 2.015 109 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 109 A C 0.737 178.269 177.584 -0.087 0.000 1.163 109 A CA 1.173 53.153 52.037 -0.096 0.000 0.646 109 A CB -0.077 18.889 19.000 -0.056 0.000 0.806 109 A HN 0.791 nan 8.150 nan 0.000 0.448 110 Q N -1.503 118.247 119.800 -0.084 0.000 2.456 110 Q HA 0.543 4.882 4.340 -0.001 0.000 0.283 110 Q C -0.913 175.045 176.000 -0.071 0.000 1.084 110 Q CA -0.345 55.419 55.803 -0.065 0.000 0.801 110 Q CB 2.068 30.781 28.738 -0.041 0.000 1.434 110 Q HN 0.155 nan 8.270 nan 0.000 0.419 111 S N 0.643 116.312 115.700 -0.052 0.000 2.523 111 S HA 0.391 4.860 4.470 -0.001 0.000 0.275 111 S C -0.030 174.557 174.600 -0.023 0.000 1.281 111 S CA -0.737 57.440 58.200 -0.037 0.000 1.050 111 S CB 0.331 63.519 63.200 -0.019 0.000 0.937 111 S HN 0.448 nan 8.310 nan 0.000 0.492 112 V N 2.266 122.170 119.914 -0.017 0.000 3.003 112 V HA 0.508 4.627 4.120 -0.001 0.000 0.305 112 V C 0.369 176.464 176.094 0.002 0.000 1.078 112 V CA -0.533 61.761 62.300 -0.011 0.000 1.083 112 V CB 0.668 32.484 31.823 -0.010 0.000 1.039 112 V HN 0.683 nan 8.190 nan 0.000 0.481 113 T N 4.995 119.551 114.554 0.004 0.000 2.806 113 T HA 0.545 4.895 4.350 -0.001 0.000 0.290 113 T C -0.064 174.649 174.700 0.021 0.000 0.966 113 T CA -0.225 61.882 62.100 0.012 0.000 1.060 113 T CB 0.584 69.459 68.868 0.011 0.000 0.927 113 T HN 0.589 nan 8.240 nan 0.000 0.485 114 L N 4.704 125.940 121.223 0.022 0.000 2.350 114 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 114 L C 0.502 177.384 176.870 0.020 0.000 1.099 114 L CA -0.591 54.264 54.840 0.024 0.000 0.808 114 L CB 0.541 42.612 42.059 0.021 0.000 1.149 114 L HN 0.798 nan 8.230 nan 0.000 0.442 115 N N -0.922 117.789 118.700 0.019 0.000 3.449 115 N HA 0.122 4.861 4.740 -0.001 0.000 0.312 115 N C -0.058 175.410 175.510 -0.070 0.000 1.557 115 N CA -0.650 52.399 53.050 -0.001 0.000 0.864 115 N CB 0.421 38.938 38.487 0.050 0.000 1.799 115 N HN 0.183 nan 8.380 nan 0.000 0.554 116 S N -1.380 114.207 115.700 -0.188 0.000 2.442 116 S HA -0.043 4.427 4.470 -0.001 0.000 0.236 116 S C 0.529 174.835 174.600 -0.490 0.000 1.007 116 S CA 1.078 59.034 58.200 -0.406 0.000 0.965 116 S CB -0.670 62.163 63.200 -0.612 0.000 0.773 116 S HN 0.520 nan 8.310 nan 0.000 0.504 117 Y N -0.075 120.211 120.300 -0.024 0.000 2.449 117 Y HA 0.379 4.928 4.550 -0.001 0.000 0.254 117 Y C 0.116 176.024 175.900 0.013 0.000 1.140 117 Y CA -0.285 57.807 58.100 -0.012 0.000 1.272 117 Y CB 0.747 39.200 38.460 -0.011 0.000 1.114 117 Y HN -0.052 nan 8.280 nan 0.000 0.525 118 V N 1.682 121.663 119.914 0.111 0.000 2.498 118 V HA 0.358 4.477 4.120 -0.001 0.000 0.283 118 V C -0.843 175.284 176.094 0.055 0.000 1.015 118 V CA -0.756 61.598 62.300 0.090 0.000 0.867 118 V CB 1.251 33.121 31.823 0.078 0.000 1.025 118 V HN -0.012 nan 8.190 nan 0.000 0.441 119 Q N 3.072 122.910 119.800 0.063 0.000 2.456 119 Q HA 0.623 4.963 4.340 -0.001 0.000 0.283 119 Q C -0.897 175.149 176.000 0.076 0.000 1.084 119 Q CA -0.777 55.057 55.803 0.051 0.000 0.801 119 Q CB 3.358 32.114 28.738 0.029 0.000 1.434 119 Q HN 0.604 nan 8.270 nan 0.000 0.419 120 L N 0.901 122.165 121.223 0.069 0.000 2.416 120 L HA 0.345 4.684 4.340 -0.001 0.000 0.272 120 L C 1.045 177.975 176.870 0.099 0.000 1.161 120 L CA -0.330 54.560 54.840 0.083 0.000 0.845 120 L CB 0.298 42.399 42.059 0.070 0.000 1.119 120 L HN 0.647 nan 8.230 nan 0.000 0.464 121 G N 2.583 111.454 108.800 0.117 0.000 2.406 121 G HA2 0.364 4.323 3.960 -0.001 0.000 0.251 121 G HA3 0.364 4.323 3.960 -0.001 0.000 0.251 121 G C -0.245 174.722 174.900 0.112 0.000 1.271 121 G CA -0.437 44.748 45.100 0.142 0.000 0.859 121 G HN 0.346 nan 8.290 nan 0.000 0.540 122 V N 3.541 123.532 119.914 0.128 0.000 2.461 122 V HA 0.253 4.373 4.120 -0.001 0.000 0.275 122 V C 0.597 176.734 176.094 0.071 0.000 1.047 122 V CA -0.267 62.090 62.300 0.096 0.000 0.955 122 V CB 0.900 32.793 31.823 0.116 0.000 0.988 122 V HN 0.474 nan 8.190 nan 0.000 0.471 123 L N 6.787 128.026 121.223 0.026 0.000 2.344 123 L HA 0.547 4.887 4.340 -0.001 0.000 0.272 123 L C -2.052 174.774 176.870 -0.074 0.000 1.035 123 L CA -1.837 52.988 54.840 -0.025 0.000 0.807 123 L CB 1.703 43.753 42.059 -0.015 0.000 1.237 123 L HN 0.445 nan 8.230 nan 0.000 0.442 124 P HA 0.214 nan 4.420 nan 0.000 0.274 124 P C -0.355 176.883 177.300 -0.104 0.000 1.246 124 P CA -0.483 62.478 63.100 -0.231 0.000 0.795 124 P CB 0.351 31.690 31.700 -0.602 0.000 1.006 125 R N 0.890 121.358 120.500 -0.053 0.000 2.679 125 R HA 0.451 4.790 4.340 -0.001 0.000 0.268 125 R C 0.840 177.120 176.300 -0.034 0.000 1.044 125 R CA 0.200 56.283 56.100 -0.029 0.000 1.105 125 R CB -1.212 29.082 30.300 -0.009 0.000 0.989 125 R HN 0.763 nan 8.270 nan 0.000 0.447 126 A N 0.549 123.355 122.820 -0.023 0.000 2.565 126 A HA 0.449 4.768 4.320 -0.001 0.000 0.237 126 A C 1.901 179.470 177.584 -0.026 0.000 1.053 126 A CA 1.133 53.157 52.037 -0.023 0.000 0.755 126 A CB -0.554 18.437 19.000 -0.016 0.000 0.980 126 A HN 2.598 nan 8.150 nan 0.000 0.506 127 G N 1.842 110.621 108.800 -0.035 0.000 2.225 127 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 127 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 127 G C 0.527 175.417 174.900 -0.016 0.000 0.988 127 G CA 0.513 45.592 45.100 -0.034 0.000 0.625 127 G HN 1.283 nan 8.290 nan 0.000 0.527 128 T N 2.767 117.321 114.554 -0.001 0.000 2.853 128 T HA 0.486 4.835 4.350 -0.001 0.000 0.298 128 T C 0.420 175.157 174.700 0.063 0.000 0.978 128 T CA 0.424 62.547 62.100 0.038 0.000 1.152 128 T CB 0.906 69.816 68.868 0.071 0.000 0.914 128 T HN 0.276 nan 8.240 nan 0.000 0.539 129 I N 4.001 124.599 120.570 0.048 0.000 2.509 129 I HA 0.376 4.545 4.170 -0.001 0.000 0.293 129 I C 0.162 176.295 176.117 0.026 0.000 1.020 129 I CA -0.888 60.436 61.300 0.041 0.000 1.088 129 I CB 1.664 39.669 38.000 0.008 0.000 1.267 129 I HN 0.477 nan 8.210 nan 0.000 0.430 130 L N 4.166 125.390 121.223 0.002 0.000 2.371 130 L HA 0.483 4.823 4.340 -0.001 0.000 0.272 130 L C 0.899 177.744 176.870 -0.041 0.000 1.124 130 L CA -0.460 54.346 54.840 -0.057 0.000 0.816 130 L CB 1.011 42.988 42.059 -0.137 0.000 1.129 130 L HN 0.710 nan 8.230 nan 0.000 0.448 131 A N 2.470 125.264 122.820 -0.043 0.000 2.445 131 A HA 0.075 4.395 4.320 -0.001 0.000 0.242 131 A C 0.222 177.782 177.584 -0.041 0.000 1.075 131 A CA -0.306 51.712 52.037 -0.032 0.000 0.777 131 A CB -0.087 18.897 19.000 -0.027 0.000 1.013 131 A HN 0.810 nan 8.150 nan 0.000 0.493 132 N N 0.946 119.627 118.700 -0.032 0.000 2.232 132 N HA -0.133 4.606 4.740 -0.001 0.000 0.251 132 N C 0.567 176.050 175.510 -0.044 0.000 1.242 132 N CA 1.696 54.722 53.050 -0.040 0.000 0.837 132 N CB -0.091 38.374 38.487 -0.037 0.000 1.079 132 N HN 0.773 nan 8.380 nan 0.000 0.461 133 N N 0.164 118.832 118.700 -0.054 0.000 2.747 133 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 133 N C -1.359 174.113 175.510 -0.063 0.000 1.107 133 N CA 0.978 53.995 53.050 -0.054 0.000 0.707 133 N CB -1.285 37.189 38.487 -0.023 0.000 1.054 133 N HN 0.449 nan 8.380 nan 0.000 0.555 134 S N 0.987 116.632 115.700 -0.091 0.000 2.580 134 S HA 0.336 4.805 4.470 -0.001 0.000 0.274 134 S C -2.243 172.278 174.600 -0.132 0.000 1.329 134 S CA -0.740 57.401 58.200 -0.098 0.000 1.036 134 S CB 1.155 64.276 63.200 -0.132 0.000 0.919 134 S HN 0.175 nan 8.310 nan 0.000 0.515 135 P HA 0.265 nan 4.420 nan 0.000 0.270 135 P C -0.968 176.303 177.300 -0.048 0.000 1.242 135 P CA -0.128 62.966 63.100 -0.009 0.000 0.768 135 P CB -0.190 31.635 31.700 0.208 0.000 0.820 136 c N 3.910 122.359 118.600 -0.251 0.000 3.090 136 c HA 0.538 5.107 4.570 -0.001 0.000 0.305 136 c C -0.713 173.223 174.090 -0.257 0.000 1.292 136 c CA -0.531 55.728 56.329 -0.117 0.000 1.482 136 c CB 1.403 43.782 42.510 -0.219 0.000 1.897 136 c HN 0.489 nan 8.230 nan 0.000 0.469 137 Y N 0.914 121.246 120.300 0.054 0.000 2.364 137 Y HA 0.624 5.173 4.550 -0.001 0.000 0.340 137 Y C 0.184 175.989 175.900 -0.159 0.000 0.975 137 Y CA -0.457 57.620 58.100 -0.039 0.000 1.089 137 Y CB 1.268 39.653 38.460 -0.125 0.000 1.192 137 Y HN 0.637 nan 8.280 nan 0.000 0.454 138 I N 3.988 124.559 120.570 0.001 0.000 2.396 138 I HA 0.419 4.588 4.170 -0.001 0.000 0.292 138 I C -0.355 175.705 176.117 -0.094 0.000 0.999 138 I CA -0.037 61.250 61.300 -0.021 0.000 1.310 138 I CB 0.750 38.818 38.000 0.114 0.000 1.404 138 I HN 0.769 nan 8.210 nan 0.000 0.496 139 T N 2.900 117.349 114.554 -0.174 0.000 2.907 139 T HA 0.943 5.292 4.350 -0.001 0.000 0.292 139 T C -0.314 174.270 174.700 -0.195 0.000 1.043 139 T CA -0.533 61.400 62.100 -0.278 0.000 1.003 139 T CB 1.932 70.488 68.868 -0.520 0.000 1.084 139 T HN 1.026 nan 8.240 nan 0.000 0.483 140 G N -0.270 108.356 108.800 -0.289 0.000 2.313 140 G HA2 0.352 4.312 3.960 -0.001 0.000 0.296 140 G HA3 0.352 4.312 3.960 -0.001 0.000 0.296 140 G C -1.182 173.540 174.900 -0.296 0.000 1.356 140 G CA -0.855 44.106 45.100 -0.231 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.552 141 W N 1.071 122.329 121.300 -0.071 0.000 3.123 141 W HA 0.371 5.031 4.660 -0.001 0.000 0.383 141 W C 1.210 177.660 176.519 -0.115 0.000 1.102 141 W CA -0.110 57.117 57.345 -0.196 0.000 1.865 141 W CB 0.751 29.907 29.460 -0.506 0.000 1.111 141 W HN 0.833 nan 8.180 nan 0.000 0.621 142 G N 1.144 110.053 108.800 0.182 0.000 2.712 142 G HA2 0.221 4.181 3.960 -0.001 0.000 0.258 142 G HA3 0.221 4.181 3.960 -0.001 0.000 0.258 142 G C 0.191 175.166 174.900 0.125 0.000 1.241 142 G CA -0.628 44.581 45.100 0.183 0.000 0.923 142 G HN -0.063 nan 8.290 nan 0.000 0.548 143 L N -0.192 121.103 121.223 0.119 0.000 2.543 143 L HA 0.021 4.361 4.340 -0.001 0.000 0.285 143 L C 1.942 178.856 176.870 0.073 0.000 1.236 143 L CA 0.556 55.451 54.840 0.092 0.000 0.871 143 L CB 0.497 42.608 42.059 0.086 0.000 1.121 143 L HN 0.788 nan 8.230 nan 0.000 0.501 144 T N -0.778 113.813 114.554 0.062 0.000 3.060 144 T HA 0.218 4.567 4.350 -0.001 0.000 0.249 144 T C 0.781 175.509 174.700 0.048 0.000 1.079 144 T CA -0.071 62.060 62.100 0.052 0.000 1.013 144 T CB 0.310 69.206 68.868 0.046 0.000 0.975 144 T HN 0.582 nan 8.240 nan 0.000 0.518 148 N N 0.374 119.102 118.700 0.046 0.000 2.714 148 N HA -0.160 4.579 4.740 -0.001 0.000 0.250 148 N C 0.555 176.091 175.510 0.044 0.000 1.117 148 N CA 1.487 54.563 53.050 0.044 0.000 0.719 148 N CB -0.888 37.620 38.487 0.035 0.000 1.081 148 N HN 0.927 nan 8.380 nan 0.000 0.557 149 G N -0.259 108.571 108.800 0.050 0.000 2.945 149 G HA2 0.541 4.501 3.960 -0.001 0.000 0.156 149 G HA3 0.541 4.501 3.960 -0.001 0.000 0.156 149 G C -0.020 174.913 174.900 0.055 0.000 1.375 149 G CA -0.051 45.078 45.100 0.048 0.000 1.039 149 G HN 0.298 nan 8.290 nan 0.000 0.586 150 Q N -1.001 118.833 119.800 0.057 0.000 2.451 150 Q HA 0.602 4.941 4.340 -0.001 0.000 0.281 150 Q C -0.928 175.115 176.000 0.072 0.000 1.099 150 Q CA -0.895 54.946 55.803 0.062 0.000 0.806 150 Q CB 1.901 30.669 28.738 0.051 0.000 1.419 150 Q HN 0.363 nan 8.270 nan 0.000 0.427 151 L N 1.271 122.543 121.223 0.082 0.000 2.483 151 L HA 0.316 4.656 4.340 -0.001 0.000 0.275 151 L C 0.419 177.335 176.870 0.077 0.000 1.220 151 L CA -0.239 54.656 54.840 0.091 0.000 0.833 151 L CB 0.334 42.446 42.059 0.090 0.000 1.102 151 L HN 0.836 nan 8.230 nan 0.000 0.490 152 A N 2.080 124.957 122.820 0.096 0.000 2.388 152 A HA 0.201 4.521 4.320 -0.001 0.000 0.257 152 A C 0.751 178.415 177.584 0.133 0.000 1.095 152 A CA -0.267 51.829 52.037 0.098 0.000 0.791 152 A CB 0.616 19.664 19.000 0.080 0.000 1.029 152 A HN 0.907 nan 8.150 nan 0.000 0.489 153 Q N 0.149 120.005 119.800 0.092 0.000 2.137 153 Q HA -0.011 4.328 4.340 -0.001 0.000 0.198 153 Q C 0.637 176.725 176.000 0.145 0.000 0.960 153 Q CA 1.443 57.292 55.803 0.077 0.000 0.847 153 Q CB -0.097 28.661 28.738 0.034 0.000 0.915 153 Q HN 0.926 nan 8.270 nan 0.000 0.448 154 T N -1.458 113.150 114.554 0.090 0.000 2.895 154 T HA 0.444 4.793 4.350 -0.001 0.000 0.283 154 T C -0.241 174.369 174.700 -0.150 0.000 1.014 154 T CA -0.987 61.079 62.100 -0.057 0.000 1.037 154 T CB 1.512 70.263 68.868 -0.195 0.000 1.006 154 T HN 0.004 nan 8.240 nan 0.000 0.468 155 L N 2.655 123.621 121.223 -0.428 0.000 2.578 155 L HA 0.196 4.536 4.340 -0.001 0.000 0.279 155 L C 0.091 176.753 176.870 -0.348 0.000 1.227 155 L CA 0.836 55.189 54.840 -0.812 0.000 0.900 155 L CB -0.105 41.564 42.059 -0.651 0.000 1.144 155 L HN 0.642 nan 8.230 nan 0.000 0.496 156 Q N 4.516 124.116 119.800 -0.334 0.000 2.248 156 Q HA 0.456 4.795 4.340 -0.001 0.000 0.263 156 Q C -1.046 174.881 176.000 -0.122 0.000 1.007 156 Q CA -0.579 55.144 55.803 -0.133 0.000 0.877 156 Q CB 2.027 30.718 28.738 -0.079 0.000 1.315 156 Q HN 0.758 nan 8.270 nan 0.000 0.454 157 Q N -0.788 119.005 119.800 -0.012 0.000 2.397 157 Q HA 0.876 5.215 4.340 -0.001 0.000 0.275 157 Q C -1.705 174.397 176.000 0.169 0.000 1.090 157 Q CA -1.105 54.715 55.803 0.029 0.000 0.809 157 Q CB 2.253 31.030 28.738 0.064 0.000 1.362 157 Q HN 0.531 nan 8.270 nan 0.000 0.431 158 A N 1.839 124.797 122.820 0.230 0.000 2.449 158 A HA 0.490 4.810 4.320 -0.001 0.000 0.302 158 A C -2.036 175.669 177.584 0.200 0.000 1.048 158 A CA -0.655 51.519 52.037 0.229 0.000 0.708 158 A CB 1.273 20.344 19.000 0.118 0.000 1.274 158 A HN 0.710 nan 8.150 nan 0.000 0.410 159 Y N 2.659 122.930 120.300 -0.049 0.000 2.480 159 Y HA 0.533 5.082 4.550 -0.001 0.000 0.341 159 Y C -0.712 175.063 175.900 -0.208 0.000 1.031 159 Y CA -0.312 57.530 58.100 -0.430 0.000 1.295 159 Y CB 0.330 38.593 38.460 -0.329 0.000 1.162 159 Y HN 0.480 nan 8.280 nan 0.000 0.523 160 L N 10.315 131.154 121.223 -0.641 0.000 2.442 160 L HA 0.363 4.702 4.340 -0.001 0.000 0.261 160 L C -2.499 174.054 176.870 -0.528 0.000 1.000 160 L CA -1.997 52.598 54.840 -0.409 0.000 0.882 160 L CB 1.866 43.836 42.059 -0.147 0.000 1.207 160 L HN 0.520 nan 8.230 nan 0.000 0.443 161 P HA 0.149 nan 4.420 nan 0.000 0.277 161 P C -0.133 177.043 177.300 -0.207 0.000 1.240 161 P CA -0.185 62.666 63.100 -0.415 0.000 0.798 161 P CB 1.074 32.578 31.700 -0.327 0.000 0.979 162 T N -1.067 113.385 114.554 -0.169 0.000 2.860 162 T HA 0.302 4.652 4.350 -0.001 0.000 0.299 162 T C 0.175 174.838 174.700 -0.061 0.000 1.045 162 T CA -0.491 61.546 62.100 -0.106 0.000 1.071 162 T CB 0.155 68.958 68.868 -0.108 0.000 0.985 162 T HN 0.176 nan 8.240 nan 0.000 0.537 163 V N 3.530 123.428 119.914 -0.027 0.000 2.376 163 V HA 0.316 4.435 4.120 -0.001 0.000 0.287 163 V C 0.041 176.107 176.094 -0.046 0.000 1.015 163 V CA -1.126 61.146 62.300 -0.046 0.000 0.834 163 V CB 0.932 32.742 31.823 -0.023 0.000 1.001 163 V HN 1.135 nan 8.190 nan 0.000 0.428 164 D N 2.927 123.291 120.400 -0.060 0.000 2.361 164 D HA -0.055 4.584 4.640 -0.001 0.000 0.239 164 D C 1.099 177.403 176.300 0.008 0.000 1.200 164 D CA -0.213 53.782 54.000 -0.009 0.000 0.915 164 D CB 0.708 41.503 40.800 -0.008 0.000 1.170 164 D HN 0.445 nan 8.370 nan 0.000 0.444 165 Y N 1.330 121.603 120.300 -0.044 0.000 2.069 165 Y HA -0.283 4.266 4.550 -0.001 0.000 0.278 165 Y C 2.480 178.358 175.900 -0.037 0.000 1.175 165 Y CA 2.989 61.071 58.100 -0.030 0.000 1.134 165 Y CB -0.790 37.659 38.460 -0.018 0.000 0.965 165 Y HN 0.507 nan 8.280 nan 0.000 0.498 166 A N 0.305 123.064 122.820 -0.102 0.000 1.892 166 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 166 A C 2.327 179.763 177.584 -0.248 0.000 1.188 166 A CA 2.436 54.365 52.037 -0.179 0.000 0.631 166 A CB -1.222 17.749 19.000 -0.048 0.000 0.822 166 A HN 0.608 nan 8.150 nan 0.000 0.447 167 I N -1.555 118.864 120.570 -0.252 0.000 2.406 167 I HA -0.201 3.969 4.170 -0.001 0.000 0.249 167 I C 2.581 178.376 176.117 -0.537 0.000 1.122 167 I CA 0.897 61.956 61.300 -0.402 0.000 1.431 167 I CB -0.292 37.433 38.000 -0.458 0.000 1.087 167 I HN 0.517 nan 8.210 nan 0.000 0.424 168 c N 0.818 119.201 118.600 -0.362 0.000 2.435 168 c HA -0.033 4.537 4.570 -0.001 0.000 0.279 168 c C 2.189 176.285 174.090 0.010 0.000 1.321 168 c CA 0.996 57.239 56.329 -0.142 0.000 1.752 168 c CB -1.060 41.456 42.510 0.009 0.000 1.959 168 c HN 0.548 nan 8.230 nan 0.000 0.500 169 S N 0.446 116.013 115.700 -0.221 0.000 3.700 169 S HA 0.257 4.726 4.470 -0.001 0.000 0.192 169 S C 1.007 175.548 174.600 -0.098 0.000 1.430 169 S CA 0.639 58.726 58.200 -0.189 0.000 0.999 169 S CB -0.088 62.752 63.200 -0.600 0.000 1.411 169 S HN 0.959 nan 8.310 nan 0.000 0.491 170 S N 0.404 116.139 115.700 0.059 0.000 2.569 170 S HA -0.362 4.107 4.470 -0.001 0.000 0.331 170 S C 0.724 175.206 174.600 -0.197 0.000 1.248 170 S CA 1.779 59.944 58.200 -0.059 0.000 1.168 170 S CB -1.484 61.675 63.200 -0.069 0.000 0.595 170 S HN 0.784 nan 8.310 nan 0.000 0.517 171 Y N -0.856 119.391 120.300 -0.088 0.000 3.255 171 Y HA 0.456 5.006 4.550 -0.001 0.000 0.254 171 Y C 1.907 177.709 175.900 -0.164 0.000 0.887 171 Y CA 0.138 58.162 58.100 -0.126 0.000 1.161 171 Y CB -0.618 37.842 38.460 0.000 0.000 1.152 171 Y HN 0.201 nan 8.280 nan 0.000 0.513 172 W N 0.353 121.776 121.300 0.204 0.000 3.211 172 W HA 0.327 4.986 4.660 -0.001 0.000 0.292 172 W C 1.268 177.838 176.519 0.086 0.000 1.268 172 W CA 0.719 58.143 57.345 0.132 0.000 1.702 172 W CB -0.181 29.373 29.460 0.157 0.000 1.092 172 W HN 0.669 nan 8.180 nan 0.000 0.643 173 G N 1.385 110.338 108.800 0.255 0.000 2.614 173 G HA2 -0.476 3.484 3.960 -0.001 0.000 0.303 173 G HA3 -0.476 3.484 3.960 -0.001 0.000 0.303 173 G C 1.211 176.201 174.900 0.150 0.000 1.270 173 G CA 1.401 46.591 45.100 0.149 0.000 0.988 173 G HN 0.428 nan 8.290 nan 0.000 0.551 174 S N -1.248 114.526 115.700 0.124 0.000 2.515 174 S HA 0.042 4.512 4.470 -0.001 0.000 0.231 174 S C 2.086 176.765 174.600 0.131 0.000 0.987 174 S CA 2.015 60.281 58.200 0.110 0.000 0.936 174 S CB -0.290 62.958 63.200 0.078 0.000 0.766 174 S HN 0.927 nan 8.310 nan 0.000 0.528 175 T N 1.948 116.611 114.554 0.182 0.000 2.788 175 T HA 0.071 4.421 4.350 -0.001 0.000 0.268 175 T C 0.754 175.544 174.700 0.149 0.000 1.044 175 T CA 0.792 62.990 62.100 0.164 0.000 1.139 175 T CB -0.272 68.778 68.868 0.302 0.000 0.867 175 T HN 0.268 nan 8.240 nan 0.000 0.454 176 V N 2.639 122.665 119.914 0.186 0.000 2.583 176 V HA 0.276 4.395 4.120 -0.001 0.000 0.287 176 V C 0.125 176.362 176.094 0.238 0.000 1.051 176 V CA -0.354 62.035 62.300 0.147 0.000 1.010 176 V CB 1.260 33.139 31.823 0.094 0.000 0.988 176 V HN 0.195 nan 8.190 nan 0.000 0.478 177 K N 2.981 123.502 120.400 0.202 0.000 2.295 177 K HA 0.367 4.686 4.320 -0.001 0.000 0.239 177 K C 0.559 177.192 176.600 0.056 0.000 0.991 177 K CA -0.946 55.439 56.287 0.163 0.000 0.845 177 K CB 0.927 33.438 32.500 0.020 0.000 1.197 177 K HN 0.435 nan 8.250 nan 0.000 0.441 178 N N 0.367 118.899 118.700 -0.280 0.000 2.550 178 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 178 N C 0.691 176.070 175.510 -0.218 0.000 1.110 178 N CA 0.785 53.540 53.050 -0.492 0.000 0.912 178 N CB 0.129 38.211 38.487 -0.675 0.000 0.968 178 N HN 0.518 nan 8.380 nan 0.000 0.448 179 S N -1.281 114.327 115.700 -0.152 0.000 2.701 179 S HA 0.212 4.681 4.470 -0.001 0.000 0.220 179 S C 0.447 175.042 174.600 -0.009 0.000 0.954 179 S CA -0.214 57.918 58.200 -0.113 0.000 0.936 179 S CB -0.250 62.843 63.200 -0.178 0.000 0.777 179 S HN 0.140 nan 8.310 nan 0.000 0.518 180 M N 0.837 120.438 119.600 0.001 0.000 2.690 180 M HA 0.549 5.028 4.480 -0.001 0.000 0.302 180 M C -1.346 174.987 176.300 0.055 0.000 1.234 180 M CA -0.815 54.504 55.300 0.033 0.000 0.853 180 M CB 2.540 35.139 32.600 -0.003 0.000 1.748 180 M HN -0.137 nan 8.290 nan 0.000 0.469 181 V N 0.695 120.661 119.914 0.086 0.000 2.459 181 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 181 V C -0.748 175.445 176.094 0.166 0.000 1.029 181 V CA -0.791 61.566 62.300 0.096 0.000 0.874 181 V CB 1.612 33.460 31.823 0.041 0.000 0.985 181 V HN 0.948 nan 8.190 nan 0.000 0.438 182 c N 3.718 122.388 118.600 0.117 0.000 2.366 182 c HA 0.963 5.533 4.570 -0.001 0.000 0.345 182 c C 0.515 174.700 174.090 0.160 0.000 1.209 182 c CA -0.442 55.977 56.329 0.150 0.000 2.050 182 c CB 0.641 43.226 42.510 0.125 0.000 2.359 182 c HN 1.070 nan 8.230 nan 0.000 0.527 183 A N 1.924 124.893 122.820 0.248 0.000 2.547 183 A HA 0.884 5.204 4.320 -0.001 0.000 0.297 183 A C 0.025 177.697 177.584 0.147 0.000 1.056 183 A CA 0.486 52.598 52.037 0.126 0.000 0.688 183 A CB 0.834 19.833 19.000 -0.003 0.000 1.282 183 A HN 2.457 nan 8.150 nan 0.000 0.400 184 G N 0.878 109.708 108.800 0.051 0.000 2.545 184 G HA2 0.432 4.392 3.960 -0.001 0.000 0.240 184 G HA3 0.432 4.392 3.960 -0.001 0.000 0.240 184 G C 1.420 176.378 174.900 0.097 0.000 1.172 184 G CA 1.506 46.638 45.100 0.053 0.000 0.949 184 G HN 2.895 nan 8.290 nan 0.000 0.574 185 G N -0.398 108.462 108.800 0.101 0.000 2.141 185 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.242 185 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.242 185 G C 0.812 175.736 174.900 0.040 0.000 0.982 185 G CA 1.457 46.611 45.100 0.090 0.000 0.662 185 G HN 2.199 nan 8.290 nan 0.000 0.527 186 D N -0.021 120.401 120.400 0.038 0.000 2.355 186 D HA 0.340 4.979 4.640 -0.001 0.000 0.218 186 D C 1.756 178.060 176.300 0.007 0.000 1.004 186 D CA 0.812 54.827 54.000 0.025 0.000 0.880 186 D CB -0.595 40.227 40.800 0.035 0.000 0.911 186 D HN 1.645 nan 8.370 nan 0.000 0.528 187 G N 0.971 109.774 108.800 0.004 0.000 2.142 187 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.225 187 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.225 187 G C -0.010 174.895 174.900 0.009 0.000 1.015 187 G CA -0.192 44.904 45.100 -0.006 0.000 0.716 187 G HN 0.438 nan 8.290 nan 0.000 0.508 188 R N 0.202 120.730 120.500 0.047 0.000 2.547 188 R HA 0.288 4.627 4.340 -0.001 0.000 0.269 188 R C 0.814 177.148 176.300 0.056 0.000 0.968 188 R CA 1.488 57.622 56.100 0.056 0.000 1.101 188 R CB 0.144 30.483 30.300 0.064 0.000 0.898 188 R HN 1.179 nan 8.270 nan 0.000 0.416 189 S N -0.191 115.546 115.700 0.062 0.000 2.627 189 S HA 0.448 4.917 4.470 -0.001 0.000 0.268 189 S C -0.229 174.410 174.600 0.065 0.000 1.130 189 S CA -0.769 57.472 58.200 0.067 0.000 0.819 189 S CB 1.023 64.258 63.200 0.060 0.000 1.100 189 S HN 0.741 nan 8.310 nan 0.000 0.465 190 G N -0.679 108.153 108.800 0.053 0.000 2.634 190 G HA2 0.540 4.499 3.960 -0.001 0.000 0.255 190 G HA3 0.540 4.499 3.960 -0.001 0.000 0.255 190 G C -0.148 174.776 174.900 0.040 0.000 1.205 190 G CA -0.001 45.120 45.100 0.035 0.000 0.884 190 G HN 1.267 nan 8.290 nan 0.000 0.549 191 c N -1.211 117.424 118.600 0.059 0.000 3.320 191 c HA 0.515 5.084 4.570 -0.001 0.000 0.335 191 c C -0.561 173.589 174.090 0.101 0.000 1.430 191 c CA -0.730 55.644 56.329 0.074 0.000 1.271 191 c CB 0.984 43.538 42.510 0.074 0.000 1.609 191 c HN 0.841 nan 8.230 nan 0.000 0.457 192 Q N 0.733 120.598 119.800 0.109 0.000 2.315 192 Q HA 0.414 4.754 4.340 -0.001 0.000 0.289 192 Q C 1.044 177.149 176.000 0.175 0.000 1.044 192 Q CA 2.258 58.142 55.803 0.136 0.000 0.920 192 Q CB 0.310 29.121 28.738 0.122 0.000 1.214 192 Q HN 1.540 nan 8.270 nan 0.000 0.392 193 G N 2.316 111.243 108.800 0.212 0.000 2.213 193 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.226 193 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.226 193 G C 0.464 175.585 174.900 0.368 0.000 0.992 193 G CA 0.180 45.469 45.100 0.314 0.000 0.632 193 G HN 0.646 nan 8.290 nan 0.000 0.511 194 D N 0.924 121.464 120.400 0.234 0.000 2.305 194 D HA 0.172 4.812 4.640 -0.001 0.000 0.206 194 D C 1.447 177.835 176.300 0.146 0.000 0.974 194 D CA 0.755 54.870 54.000 0.192 0.000 0.871 194 D CB 0.004 40.874 40.800 0.116 0.000 0.947 194 D HN 0.354 nan 8.370 nan 0.000 0.516 195 S N -0.380 115.402 115.700 0.135 0.000 2.599 195 S HA 0.217 4.687 4.470 -0.001 0.000 0.303 195 S C 1.582 176.187 174.600 0.009 0.000 1.267 195 S CA 0.996 59.255 58.200 0.098 0.000 1.055 195 S CB 0.675 63.999 63.200 0.207 0.000 0.790 195 S HN 0.508 nan 8.310 nan 0.000 0.500 196 G N 2.082 110.860 108.800 -0.037 0.000 2.253 196 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.251 196 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.251 196 G C 0.440 175.350 174.900 0.016 0.000 0.998 196 G CA 0.094 45.156 45.100 -0.064 0.000 0.621 196 G HN 1.147 nan 8.290 nan 0.000 0.524 197 G N 0.874 109.712 108.800 0.062 0.000 2.621 197 G HA2 0.631 4.591 3.960 -0.001 0.000 0.271 197 G HA3 0.631 4.591 3.960 -0.001 0.000 0.271 197 G C -1.998 172.916 174.900 0.023 0.000 1.236 197 G CA -0.305 44.836 45.100 0.068 0.000 0.958 197 G HN 0.367 nan 8.290 nan 0.000 0.512 198 P HA 0.279 nan 4.420 nan 0.000 0.281 198 P C -1.062 176.002 177.300 -0.392 0.000 1.249 198 P CA -0.498 62.424 63.100 -0.296 0.000 0.810 198 P CB 1.911 33.262 31.700 -0.582 0.000 1.008 199 L N 3.988 124.954 121.223 -0.429 0.000 2.298 199 L HA 0.382 4.721 4.340 -0.001 0.000 0.284 199 L C -0.377 176.256 176.870 -0.395 0.000 1.013 199 L CA -0.408 54.116 54.840 -0.527 0.000 0.824 199 L CB 0.307 41.814 42.059 -0.920 0.000 1.221 199 L HN 0.358 nan 8.230 nan 0.000 0.418 200 H N 4.422 123.437 119.070 -0.093 0.000 2.519 200 H HA 0.423 4.978 4.556 -0.001 0.000 0.316 200 H C -0.847 174.653 175.328 0.286 0.000 1.065 200 H CA -0.502 55.635 56.048 0.148 0.000 1.264 200 H CB 1.277 31.115 29.762 0.127 0.000 1.413 200 H HN 0.593 nan 8.280 nan 0.000 0.465 201 c N 3.832 122.657 118.600 0.376 0.000 2.507 201 c HA 0.218 4.787 4.570 -0.001 0.000 0.319 201 c C 0.330 174.437 174.090 0.027 0.000 1.208 201 c CA -0.931 55.480 56.329 0.137 0.000 1.619 201 c CB 1.414 43.772 42.510 -0.254 0.000 2.230 201 c HN 0.641 nan 8.230 nan 0.000 0.492 202 L N 3.831 124.944 121.223 -0.183 0.000 2.315 202 L HA 0.610 4.949 4.340 -0.001 0.000 0.283 202 L C -0.518 176.222 176.870 -0.217 0.000 1.089 202 L CA 0.666 55.233 54.840 -0.456 0.000 0.833 202 L CB 0.394 42.112 42.059 -0.568 0.000 1.170 202 L HN 0.552 nan 8.230 nan 0.000 0.442 203 V N 5.512 125.341 119.914 -0.142 0.000 2.525 203 V HA 0.333 4.453 4.120 -0.001 0.000 0.299 203 V C 0.212 176.282 176.094 -0.040 0.000 1.034 203 V CA -0.903 61.360 62.300 -0.061 0.000 0.863 203 V CB 1.495 33.332 31.823 0.023 0.000 0.999 203 V HN 0.888 nan 8.190 nan 0.000 0.423 204 N N 3.939 122.616 118.700 -0.038 0.000 2.716 204 N HA -0.243 4.496 4.740 -0.001 0.000 0.250 204 N C 1.073 176.564 175.510 -0.033 0.000 1.033 204 N CA 0.767 53.802 53.050 -0.026 0.000 0.727 204 N CB -0.688 37.795 38.487 -0.006 0.000 0.950 204 N HN 1.432 nan 8.380 nan 0.000 0.541 205 G N -0.868 107.894 108.800 -0.064 0.000 2.195 205 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.246 205 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.246 205 G C -0.199 174.660 174.900 -0.069 0.000 0.984 205 G CA 0.498 45.561 45.100 -0.062 0.000 0.633 205 G HN 0.606 nan 8.290 nan 0.000 0.525 206 Q N -0.314 119.443 119.800 -0.071 0.000 2.337 206 Q HA 0.612 4.951 4.340 -0.001 0.000 0.270 206 Q C -0.891 175.090 176.000 -0.031 0.000 1.043 206 Q CA -1.027 54.773 55.803 -0.007 0.000 0.794 206 Q CB 1.248 30.010 28.738 0.040 0.000 1.281 206 Q HN 0.250 nan 8.270 nan 0.000 0.446 207 Y N 1.203 121.582 120.300 0.132 0.000 2.442 207 Y HA 0.403 4.953 4.550 -0.001 0.000 0.330 207 Y C 0.401 176.438 175.900 0.227 0.000 1.129 207 Y CA 0.442 58.672 58.100 0.216 0.000 1.365 207 Y CB 1.214 39.850 38.460 0.293 0.000 1.233 207 Y HN 0.645 nan 8.280 nan 0.000 0.529 208 A N 2.255 125.316 122.820 0.402 0.000 2.423 208 A HA 0.711 5.031 4.320 -0.001 0.000 0.304 208 A C -1.340 176.462 177.584 0.362 0.000 1.104 208 A CA -0.847 51.386 52.037 0.328 0.000 0.757 208 A CB 1.033 20.168 19.000 0.224 0.000 1.313 208 A HN 0.456 nan 8.150 nan 0.000 0.423 209 V N 3.196 123.223 119.914 0.188 0.000 2.338 209 V HA 0.131 4.251 4.120 -0.001 0.000 0.255 209 V C 0.871 176.967 176.094 0.004 0.000 1.082 209 V CA 0.124 62.465 62.300 0.068 0.000 0.951 209 V CB -0.690 31.138 31.823 0.008 0.000 1.102 209 V HN 0.991 nan 8.190 nan 0.000 0.489 210 H N 3.062 122.093 119.070 -0.065 0.000 2.544 210 H HA 0.230 4.785 4.556 -0.001 0.000 0.269 210 H C 1.138 176.410 175.328 -0.092 0.000 0.970 210 H CA 0.685 56.693 56.048 -0.066 0.000 1.219 210 H CB 1.242 30.956 29.762 -0.080 0.000 1.421 210 H HN 0.682 nan 8.280 nan 0.000 0.555 211 G N 0.520 109.280 108.800 -0.065 0.000 2.571 211 G HA2 0.445 4.404 3.960 -0.001 0.000 0.304 211 G HA3 0.445 4.404 3.960 -0.001 0.000 0.304 211 G C -1.289 173.641 174.900 0.051 0.000 1.314 211 G CA -0.342 44.731 45.100 -0.045 0.000 0.975 211 G HN -0.022 nan 8.290 nan 0.000 0.485 212 V N 1.454 121.454 119.914 0.144 0.000 2.357 212 V HA 0.328 4.448 4.120 -0.001 0.000 0.284 212 V C 0.491 176.694 176.094 0.183 0.000 1.018 212 V CA -0.649 61.715 62.300 0.107 0.000 0.841 212 V CB 1.361 33.184 31.823 -0.000 0.000 0.991 212 V HN 0.825 nan 8.190 nan 0.000 0.437 213 T N 3.626 118.303 114.554 0.205 0.000 2.871 213 T HA 0.051 4.401 4.350 -0.001 0.000 0.296 213 T C 1.015 175.664 174.700 -0.085 0.000 0.998 213 T CA 0.864 62.935 62.100 -0.049 0.000 1.162 213 T CB 0.912 69.770 68.868 -0.016 0.000 0.947 213 T HN 0.833 nan 8.240 nan 0.000 0.536 214 S N 2.351 117.915 115.700 -0.226 0.000 2.979 214 S HA 0.473 4.942 4.470 -0.001 0.000 0.243 214 S C -0.166 174.497 174.600 0.106 0.000 1.036 214 S CA -0.396 57.825 58.200 0.036 0.000 0.846 214 S CB 0.231 63.450 63.200 0.032 0.000 0.806 214 S HN 0.686 nan 8.310 nan 0.000 0.568 215 F N 0.095 119.908 119.950 -0.229 0.000 2.711 215 F HA 0.733 5.260 4.527 -0.001 0.000 0.313 215 F C -0.068 175.634 175.800 -0.162 0.000 1.141 215 F CA -0.556 57.329 58.000 -0.192 0.000 0.941 215 F CB 1.222 40.101 39.000 -0.201 0.000 1.349 215 F HN 0.046 nan 8.300 nan 0.000 0.464 216 V N -0.411 119.652 119.914 0.249 0.000 5.417 216 V HA 0.572 4.692 4.120 -0.001 0.000 0.119 216 V C 0.962 177.408 176.094 0.588 0.000 0.870 216 V CA -0.190 62.309 62.300 0.332 0.000 1.384 216 V CB 0.320 32.247 31.823 0.173 0.000 2.364 216 V HN 0.815 nan 8.190 nan 0.000 0.411 217 R N -0.435 120.155 120.500 0.150 0.000 2.307 217 R HA 0.511 4.851 4.340 -0.001 0.000 0.200 217 R C 2.005 178.331 176.300 0.043 0.000 0.893 217 R CA 0.183 56.331 56.100 0.080 0.000 1.042 217 R CB 0.277 30.608 30.300 0.053 0.000 1.059 217 R HN 0.483 nan 8.270 nan 0.000 0.530 218 L N -0.150 121.086 121.223 0.023 0.000 2.418 218 L HA 0.178 4.518 4.340 -0.001 0.000 0.218 218 L C 0.744 177.617 176.870 0.005 0.000 1.125 218 L CA 0.497 55.334 54.840 -0.006 0.000 0.835 218 L CB 0.145 42.177 42.059 -0.045 0.000 0.953 218 L HN 0.325 nan 8.230 nan 0.000 0.454 219 G N -2.553 106.264 108.800 0.028 0.000 2.361 219 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.305 219 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.305 219 G C -0.547 174.385 174.900 0.053 0.000 1.367 219 G CA -0.582 44.539 45.100 0.035 0.000 0.951 219 G HN -0.188 nan 8.290 nan 0.000 0.615 220 c N 0.207 118.840 118.600 0.054 0.000 2.511 220 c HA 0.507 5.077 4.570 -0.001 0.000 0.300 220 c C 0.683 174.806 174.090 0.055 0.000 1.393 220 c CA 0.588 56.956 56.329 0.064 0.000 1.637 220 c CB -2.443 40.102 42.510 0.059 0.000 1.637 220 c HN 1.106 nan 8.230 nan 0.000 0.595 221 V N -0.413 119.496 119.914 -0.009 0.000 2.460 221 V HA -0.020 4.100 4.120 -0.001 0.000 0.253 221 V C -0.016 176.025 176.094 -0.089 0.000 1.873 221 V CA -0.586 61.680 62.300 -0.057 0.000 0.720 221 V CB -0.458 31.315 31.823 -0.084 0.000 1.278 221 V HN 0.315 nan 8.190 nan 0.000 0.521 222 T N 6.265 120.762 114.554 -0.096 0.000 2.908 222 T HA 0.297 4.646 4.350 -0.001 0.000 0.301 222 T C 1.039 175.603 174.700 -0.226 0.000 1.019 222 T CA 0.942 62.969 62.100 -0.121 0.000 1.152 222 T CB 0.089 68.894 68.868 -0.105 0.000 0.966 222 T HN 0.866 nan 8.240 nan 0.000 0.540 223 R N 0.203 120.535 120.500 -0.280 0.000 3.963 223 R HA -0.126 4.213 4.340 -0.001 0.000 0.394 223 R C -0.378 175.630 176.300 -0.487 0.000 1.131 223 R CA 0.795 56.532 56.100 -0.605 0.000 1.059 223 R CB -0.876 28.907 30.300 -0.861 0.000 1.614 223 R HN 0.449 nan 8.270 nan 0.000 0.546 224 K N 0.696 120.919 120.400 -0.295 0.000 2.762 224 K HA 0.261 4.580 4.320 -0.001 0.000 0.180 224 K C -2.436 174.252 176.600 0.147 0.000 1.067 224 K CA -1.598 54.477 56.287 -0.353 0.000 0.973 224 K CB 1.563 33.742 32.500 -0.536 0.000 1.290 224 K HN 0.055 nan 8.250 nan 0.000 0.604 225 P HA -0.037 nan 4.420 nan 0.000 0.268 225 P C -0.096 177.410 177.300 0.343 0.000 1.208 225 P CA 0.090 63.388 63.100 0.330 0.000 0.777 225 P CB 0.383 32.278 31.700 0.325 0.000 0.875 226 T N 1.102 115.738 114.554 0.137 0.000 2.946 226 T HA 0.166 4.515 4.350 -0.001 0.000 0.311 226 T C 0.341 174.811 174.700 -0.383 0.000 1.063 226 T CA 0.031 62.048 62.100 -0.138 0.000 1.139 226 T CB 0.035 68.783 68.868 -0.200 0.000 0.994 226 T HN 0.129 nan 8.240 nan 0.000 0.547 227 V N 3.828 123.219 119.914 -0.871 0.000 2.495 227 V HA 0.599 4.719 4.120 -0.001 0.000 0.298 227 V C -0.635 174.868 176.094 -0.985 0.000 1.031 227 V CA -0.791 60.932 62.300 -0.962 0.000 0.871 227 V CB 1.082 31.856 31.823 -1.749 0.000 0.988 227 V HN 0.756 nan 8.190 nan 0.000 0.432 228 F N 0.598 120.354 119.950 -0.323 0.000 2.563 228 F HA 0.500 5.027 4.527 -0.001 0.000 0.316 228 F C 0.777 176.498 175.800 -0.132 0.000 1.076 228 F CA -0.826 57.062 58.000 -0.186 0.000 0.921 228 F CB 1.881 40.809 39.000 -0.120 0.000 1.209 228 F HN 0.312 nan 8.300 nan 0.000 0.462 229 T N 1.736 116.336 114.554 0.077 0.000 2.888 229 T HA 0.084 4.433 4.350 -0.001 0.000 0.301 229 T C 0.191 174.959 174.700 0.113 0.000 1.001 229 T CA -0.258 61.870 62.100 0.048 0.000 1.147 229 T CB 0.208 69.029 68.868 -0.079 0.000 0.931 229 T HN 0.461 nan 8.240 nan 0.000 0.541 230 R N 3.687 124.277 120.500 0.150 0.000 2.291 230 R HA 0.202 4.542 4.340 -0.001 0.000 0.333 230 R C 1.007 177.428 176.300 0.202 0.000 1.082 230 R CA -0.284 55.897 56.100 0.135 0.000 0.948 230 R CB -0.108 30.239 30.300 0.077 0.000 1.009 230 R HN 0.521 nan 8.270 nan 0.000 0.460 231 V N 3.080 123.071 119.914 0.129 0.000 2.392 231 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 231 V C 2.161 178.332 176.094 0.129 0.000 1.059 231 V CA 2.337 64.721 62.300 0.139 0.000 1.051 231 V CB -0.462 31.378 31.823 0.029 0.000 0.658 231 V HN 0.946 nan 8.190 nan 0.000 0.455 232 S N 0.741 116.455 115.700 0.023 0.000 2.537 232 S HA -0.006 4.464 4.470 -0.001 0.000 0.240 232 S C 1.759 176.341 174.600 -0.029 0.000 0.981 232 S CA 1.008 59.198 58.200 -0.018 0.000 0.948 232 S CB -0.316 62.851 63.200 -0.054 0.000 0.759 232 S HN 0.588 nan 8.310 nan 0.000 0.531 233 A N -0.269 122.517 122.820 -0.056 0.000 2.218 233 A HA 0.369 4.688 4.320 -0.001 0.000 0.209 233 A C 0.979 178.251 177.584 -0.520 0.000 1.168 233 A CA 0.127 51.979 52.037 -0.308 0.000 0.804 233 A CB -0.397 18.331 19.000 -0.453 0.000 0.834 233 A HN 0.655 nan 8.150 nan 0.000 0.482 234 Y N -1.298 119.043 120.300 0.067 0.000 2.641 234 Y HA 0.255 4.805 4.550 -0.001 0.000 0.248 234 Y C 1.514 177.539 175.900 0.207 0.000 1.170 234 Y CA -0.775 57.433 58.100 0.180 0.000 1.201 234 Y CB 0.424 39.002 38.460 0.195 0.000 1.232 234 Y HN 0.128 nan 8.280 nan 0.000 0.537 235 I N -0.490 120.188 120.570 0.180 0.000 2.179 235 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 235 I C 2.099 178.270 176.117 0.090 0.000 1.088 235 I CA 1.370 62.736 61.300 0.110 0.000 1.357 235 I CB -1.178 36.844 38.000 0.037 0.000 1.051 235 I HN 0.131 nan 8.210 nan 0.000 0.409 236 S N -0.079 115.674 115.700 0.090 0.000 2.370 236 S HA -0.248 4.221 4.470 -0.001 0.000 0.226 236 S C 1.703 176.351 174.600 0.080 0.000 1.033 236 S CA 1.529 59.766 58.200 0.061 0.000 1.011 236 S CB -0.555 62.680 63.200 0.059 0.000 0.852 236 S HN 0.608 nan 8.310 nan 0.000 0.457 237 W N 2.155 123.472 121.300 0.029 0.000 2.355 237 W HA -0.081 4.579 4.660 -0.001 0.000 0.309 237 W C 1.744 178.250 176.519 -0.021 0.000 1.206 237 W CA 1.095 58.462 57.345 0.037 0.000 1.284 237 W CB -0.555 29.027 29.460 0.203 0.000 1.145 237 W HN 0.189 nan 8.180 nan 0.000 0.502 238 I N 1.122 121.706 120.570 0.024 0.000 2.127 238 I HA -0.415 3.755 4.170 -0.001 0.000 0.241 238 I C 2.224 178.100 176.117 -0.403 0.000 1.075 238 I CA 1.787 62.915 61.300 -0.287 0.000 1.334 238 I CB -0.888 37.103 38.000 -0.015 0.000 1.040 238 I HN 0.038 nan 8.210 nan 0.000 0.405 239 N N 1.107 119.671 118.700 -0.227 0.000 2.094 239 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 239 N C 1.554 176.897 175.510 -0.278 0.000 1.023 239 N CA 1.346 54.260 53.050 -0.228 0.000 0.857 239 N CB -0.727 37.685 38.487 -0.125 0.000 1.013 239 N HN 0.374 nan 8.380 nan 0.000 0.426 240 N N 0.494 119.023 118.700 -0.286 0.000 2.120 240 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 240 N C 1.856 177.136 175.510 -0.384 0.000 1.024 240 N CA 0.541 53.424 53.050 -0.279 0.000 0.852 240 N CB -0.496 37.852 38.487 -0.232 0.000 1.003 240 N HN 0.062 nan 8.380 nan 0.000 0.424 241 V N 1.559 121.101 119.914 -0.621 0.000 2.358 241 V HA -0.114 4.005 4.120 -0.001 0.000 0.246 241 V C 2.238 177.972 176.094 -0.599 0.000 1.047 241 V CA 1.055 62.963 62.300 -0.653 0.000 1.035 241 V CB -0.333 30.891 31.823 -1.000 0.000 0.658 241 V HN 0.212 nan 8.190 nan 0.000 0.452 242 I N 0.586 120.708 120.570 -0.747 0.000 2.226 242 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 242 I C 2.655 178.598 176.117 -0.291 0.000 1.100 242 I CA 1.473 62.313 61.300 -0.767 0.000 1.374 242 I CB -0.601 36.913 38.000 -0.810 0.000 1.057 242 I HN 0.285 nan 8.210 nan 0.000 0.413 243 A N 0.521 123.197 122.820 -0.239 0.000 2.019 243 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 243 A C 2.278 179.816 177.584 -0.076 0.000 1.164 243 A CA 2.084 54.048 52.037 -0.122 0.000 0.644 243 A CB -0.563 18.366 19.000 -0.118 0.000 0.805 243 A HN 0.539 nan 8.150 nan 0.000 0.449 244 S N -1.439 114.202 115.700 -0.098 0.000 2.557 244 S HA 0.234 4.703 4.470 -0.001 0.000 0.223 244 S C 0.381 174.988 174.600 0.011 0.000 0.969 244 S CA -0.639 57.532 58.200 -0.048 0.000 0.927 244 S CB -0.070 63.087 63.200 -0.071 0.000 0.806 244 S HN 0.484 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.209 0.000 0.885 245 N CB 0.000 38.735 38.487 0.413 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667