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 1est_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 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.832 31.823 0.016 0.000 1.184 17 V N 3.566 123.507 119.914 0.045 0.000 2.488 17 V HA 0.651 4.771 4.120 -0.001 0.000 0.277 17 V C 1.363 177.483 176.094 0.045 0.000 1.046 17 V CA 1.055 63.381 62.300 0.043 0.000 0.986 17 V CB 0.875 32.722 31.823 0.040 0.000 0.989 17 V HN 1.571 nan 8.190 nan 0.000 0.475 18 G N 3.565 112.392 108.800 0.045 0.000 2.137 18 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.237 18 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.237 18 G C 0.391 175.329 174.900 0.063 0.000 1.002 18 G CA -0.101 45.029 45.100 0.050 0.000 0.702 18 G HN 1.308 nan 8.290 nan 0.000 0.515 19 G N -0.977 107.859 108.800 0.060 0.000 2.521 19 G HA2 0.887 4.846 3.960 -0.001 0.000 0.323 19 G HA3 0.887 4.846 3.960 -0.001 0.000 0.323 19 G C 0.228 175.169 174.900 0.069 0.000 1.211 19 G CA 0.551 45.695 45.100 0.073 0.000 0.979 19 G HN 1.283 nan 8.290 nan 0.000 0.490 20 T N -2.440 112.165 114.554 0.084 0.000 2.949 20 T HA 0.563 4.913 4.350 -0.001 0.000 0.287 20 T C -0.282 174.458 174.700 0.066 0.000 1.034 20 T CA -0.726 61.419 62.100 0.076 0.000 1.018 20 T CB 2.143 71.068 68.868 0.095 0.000 1.135 20 T HN 0.521 nan 8.240 nan 0.000 0.532 21 E N 0.484 120.721 120.200 0.062 0.000 2.290 21 E HA 0.488 4.838 4.350 -0.001 0.000 0.277 21 E C 0.127 176.791 176.600 0.105 0.000 1.035 21 E CA -0.781 55.660 56.400 0.069 0.000 0.873 21 E CB 0.585 30.329 29.700 0.073 0.000 1.029 21 E HN 0.848 nan 8.360 nan 0.000 0.419 22 A N 4.368 127.271 122.820 0.139 0.000 2.313 22 A HA 0.163 4.482 4.320 -0.001 0.000 0.261 22 A C -0.280 177.401 177.584 0.161 0.000 1.090 22 A CA -0.314 51.824 52.037 0.168 0.000 0.807 22 A CB 0.516 19.670 19.000 0.257 0.000 1.055 22 A HN 0.762 nan 8.150 nan 0.000 0.492 23 Q N 0.389 120.187 119.800 -0.004 0.000 2.274 23 Q HA 0.274 4.614 4.340 -0.001 0.000 0.256 23 Q C 0.703 176.610 176.000 -0.155 0.000 0.927 23 Q CA -0.609 55.134 55.803 -0.100 0.000 0.939 23 Q CB 1.415 30.062 28.738 -0.150 0.000 1.201 23 Q HN 0.739 nan 8.270 nan 0.000 0.426 24 R N 1.741 122.076 120.500 -0.276 0.000 2.227 24 R HA -0.300 4.039 4.340 -0.001 0.000 0.259 24 R C 1.317 177.618 176.300 0.001 0.000 1.139 24 R CA 2.296 58.263 56.100 -0.223 0.000 0.969 24 R CB -0.373 29.849 30.300 -0.130 0.000 0.903 24 R HN 0.730 nan 8.270 nan 0.000 0.452 25 N N -0.415 118.231 118.700 -0.090 0.000 2.299 25 N HA 0.018 4.757 4.740 -0.001 0.000 0.187 25 N C 1.065 176.413 175.510 -0.270 0.000 1.099 25 N CA 0.535 53.479 53.050 -0.175 0.000 0.867 25 N CB 0.064 38.389 38.487 -0.270 0.000 0.974 25 N HN -0.026 nan 8.380 nan 0.000 0.477 26 S N 0.157 115.634 115.700 -0.371 0.000 2.359 26 S HA -0.102 4.367 4.470 -0.001 0.000 0.222 26 S C -0.131 173.928 174.600 -0.901 0.000 1.038 26 S CA 1.186 58.916 58.200 -0.783 0.000 1.051 26 S CB -0.321 62.254 63.200 -1.041 0.000 0.944 26 S HN 0.632 nan 8.310 nan 0.000 0.433 27 W N 2.043 123.220 121.300 -0.206 0.000 2.416 27 W HA 0.401 5.061 4.660 -0.001 0.000 0.294 27 W C -2.508 173.967 176.519 -0.073 0.000 0.966 27 W CA -1.617 55.583 57.345 -0.241 0.000 1.686 27 W CB 0.745 30.006 29.460 -0.332 0.000 1.612 27 W HN 0.148 nan 8.180 nan 0.000 0.420 28 P HA 0.028 nan 4.420 nan 0.000 0.263 28 P C 1.006 178.393 177.300 0.145 0.000 1.448 28 P CA 0.408 63.577 63.100 0.115 0.000 0.983 28 P CB 0.548 32.267 31.700 0.032 0.000 1.481 29 S N -2.331 113.484 115.700 0.192 0.000 2.512 29 S HA 0.088 4.557 4.470 -0.001 0.000 0.216 29 S C 1.003 175.726 174.600 0.204 0.000 1.006 29 S CA -0.147 58.166 58.200 0.188 0.000 0.915 29 S CB -0.472 62.852 63.200 0.207 0.000 0.824 29 S HN -0.025 nan 8.310 nan 0.000 0.497 30 Q N 2.423 122.366 119.800 0.238 0.000 2.244 30 Q HA 0.421 4.760 4.340 -0.001 0.000 0.278 30 Q C -0.366 175.807 176.000 0.288 0.000 1.093 30 Q CA -0.089 55.858 55.803 0.240 0.000 0.916 30 Q CB -0.021 28.835 28.738 0.196 0.000 1.159 30 Q HN 0.666 nan 8.270 nan 0.000 0.384 31 I N 0.075 120.817 120.570 0.286 0.000 2.797 31 I HA 0.652 4.821 4.170 -0.001 0.000 0.307 31 I C -0.540 175.804 176.117 0.378 0.000 1.033 31 I CA -0.700 60.768 61.300 0.280 0.000 1.071 31 I CB 2.472 40.571 38.000 0.164 0.000 1.255 31 I HN 0.408 nan 8.210 nan 0.000 0.445 32 S N 4.239 120.082 115.700 0.238 0.000 2.448 32 S HA 0.536 5.005 4.470 -0.001 0.000 0.320 32 S C -0.721 173.964 174.600 0.141 0.000 1.071 32 S CA -0.584 57.733 58.200 0.195 0.000 1.113 32 S CB 0.283 63.378 63.200 -0.175 0.000 0.972 32 S HN 0.670 nan 8.310 nan 0.000 0.465 33 L N 6.461 127.780 121.223 0.160 0.000 2.312 33 L HA 0.432 4.772 4.340 -0.001 0.000 0.287 33 L C -0.219 176.711 176.870 0.101 0.000 1.091 33 L CA 0.556 55.456 54.840 0.100 0.000 0.846 33 L CB 0.379 42.486 42.059 0.079 0.000 1.219 33 L HN 0.697 nan 8.230 nan 0.000 0.439 34 Q N 4.073 123.961 119.800 0.146 0.000 2.274 34 Q HA 0.394 4.734 4.340 -0.001 0.000 0.260 34 Q C -1.034 175.220 176.000 0.422 0.000 0.974 34 Q CA -0.611 55.327 55.803 0.225 0.000 0.876 34 Q CB 2.067 30.922 28.738 0.196 0.000 1.297 34 Q HN 0.694 nan 8.270 nan 0.000 0.446 35 Y N -1.081 119.382 120.300 0.272 0.000 3.211 35 Y HA 0.397 4.946 4.550 -0.002 0.000 0.345 35 Y C 1.570 177.469 175.900 -0.001 0.000 1.334 35 Y CA -0.558 57.658 58.100 0.194 0.000 0.933 35 Y CB -0.627 37.870 38.460 0.061 0.000 1.250 35 Y HN 0.581 nan 8.280 nan 0.000 0.831 36 S N 0.081 115.683 115.700 -0.164 0.000 2.575 36 S HA -0.309 4.161 4.470 -0.001 0.000 0.304 36 S C 0.766 175.264 174.600 -0.170 0.000 1.237 36 S CA 2.141 60.258 58.200 -0.137 0.000 1.122 36 S CB -1.277 61.871 63.200 -0.087 0.000 1.073 36 S HN 0.879 nan 8.310 nan 0.000 0.450 37 S N -1.468 114.111 115.700 -0.202 0.000 2.841 37 S HA 0.719 5.189 4.470 -0.001 0.000 0.318 37 S C -1.321 173.086 174.600 -0.320 0.000 1.127 37 S CA -1.186 56.913 58.200 -0.167 0.000 0.883 37 S CB 0.718 63.883 63.200 -0.058 0.000 1.271 37 S HN 0.377 nan 8.310 nan 0.000 0.567 38 W N 0.305 121.520 121.300 -0.142 0.000 2.520 38 W HA 0.742 5.402 4.660 0.001 0.000 0.323 38 W C -0.048 176.342 176.519 -0.214 0.000 1.062 38 W CA -0.459 56.782 57.345 -0.174 0.000 1.215 38 W CB 1.716 31.105 29.460 -0.118 0.000 1.340 38 W HN 0.940 nan 8.180 nan 0.000 0.516 39 A N 1.958 124.692 122.820 -0.143 0.000 2.343 39 A HA 0.419 4.738 4.320 -0.001 0.000 0.316 39 A C -1.420 176.102 177.584 -0.103 0.000 1.104 39 A CA -0.853 51.048 52.037 -0.228 0.000 0.768 39 A CB 0.474 19.157 19.000 -0.528 0.000 1.213 39 A HN 0.712 nan 8.150 nan 0.000 0.456 40 H N 1.633 120.664 119.070 -0.065 0.000 2.955 40 H HA 0.316 4.872 4.556 -0.001 0.000 0.290 40 H C 1.010 176.405 175.328 0.111 0.000 1.047 40 H CA 1.581 57.632 56.048 0.005 0.000 1.484 40 H CB 1.038 30.768 29.762 -0.054 0.000 1.501 40 H HN 0.594 nan 8.280 nan 0.000 0.521 41 T N 2.855 117.247 114.554 -0.271 0.000 3.038 41 T HA 0.221 4.570 4.350 -0.001 0.000 0.244 41 T C 0.120 174.615 174.700 -0.343 0.000 1.016 41 T CA 0.632 62.651 62.100 -0.134 0.000 1.098 41 T CB 0.140 69.114 68.868 0.176 0.000 0.954 41 T HN 0.600 nan 8.240 nan 0.000 0.469 42 c N -0.294 118.036 118.600 -0.450 0.000 3.323 42 c HA 0.822 5.391 4.570 -0.001 0.000 0.324 42 c C 0.808 174.924 174.090 0.044 0.000 1.428 42 c CA -0.976 55.245 56.329 -0.179 0.000 1.368 42 c CB 1.239 43.722 42.510 -0.045 0.000 1.731 42 c HN 0.562 nan 8.230 nan 0.000 0.455 43 G N -0.541 108.371 108.800 0.187 0.000 2.557 43 G HA2 0.790 4.750 3.960 -0.001 0.000 0.302 43 G HA3 0.790 4.750 3.960 -0.001 0.000 0.302 43 G C -0.367 174.641 174.900 0.180 0.000 1.311 43 G CA 0.178 45.450 45.100 0.287 0.000 1.030 43 G HN 1.444 nan 8.290 nan 0.000 0.509 44 G N -2.369 106.540 108.800 0.182 0.000 2.451 44 G HA2 0.524 4.483 3.960 -0.001 0.000 0.292 44 G HA3 0.524 4.483 3.960 -0.001 0.000 0.292 44 G C -1.422 173.557 174.900 0.133 0.000 1.427 44 G CA -0.374 44.806 45.100 0.134 0.000 0.792 44 G HN 0.747 nan 8.290 nan 0.000 0.498 45 T N 1.020 115.643 114.554 0.114 0.000 2.906 45 T HA 0.365 4.715 4.350 -0.001 0.000 0.302 45 T C -0.480 174.293 174.700 0.122 0.000 1.002 45 T CA -0.361 61.808 62.100 0.116 0.000 0.988 45 T CB 1.442 70.359 68.868 0.083 0.000 0.972 45 T HN 0.590 nan 8.240 nan 0.000 0.447 46 L N 5.981 127.280 121.223 0.127 0.000 2.638 46 L HA 0.263 4.602 4.340 -0.001 0.000 0.273 46 L C 1.175 178.116 176.870 0.119 0.000 1.147 46 L CA 0.372 55.284 54.840 0.120 0.000 0.941 46 L CB -0.384 41.739 42.059 0.108 0.000 1.251 46 L HN 0.750 nan 8.230 nan 0.000 0.479 47 I N 0.859 121.508 120.570 0.131 0.000 3.081 47 I HA 0.275 4.444 4.170 -0.001 0.000 0.274 47 I C 0.716 176.899 176.117 0.109 0.000 1.178 47 I CA 0.027 61.392 61.300 0.109 0.000 1.460 47 I CB -0.104 37.949 38.000 0.089 0.000 1.137 47 I HN 0.384 nan 8.210 nan 0.000 0.443 48 R N 1.227 121.825 120.500 0.163 0.000 2.912 48 R HA 0.392 4.732 4.340 -0.001 0.000 0.262 48 R C 0.385 176.770 176.300 0.141 0.000 1.057 48 R CA -0.610 55.590 56.100 0.167 0.000 0.981 48 R CB 0.940 31.406 30.300 0.277 0.000 1.201 48 R HN 0.126 nan 8.270 nan 0.000 0.484 49 Q N 0.854 120.717 119.800 0.106 0.000 2.439 49 Q HA -0.110 4.229 4.340 -0.001 0.000 0.211 49 Q C 0.721 176.744 176.000 0.038 0.000 0.978 49 Q CA 1.346 57.187 55.803 0.064 0.000 0.897 49 Q CB 0.195 28.962 28.738 0.047 0.000 0.956 49 Q HN 0.479 nan 8.270 nan 0.000 0.483 50 N N -2.010 116.721 118.700 0.051 0.000 2.118 50 N HA -0.005 4.734 4.740 -0.001 0.000 0.226 50 N C -0.865 174.516 175.510 -0.215 0.000 1.305 50 N CA -0.142 52.862 53.050 -0.077 0.000 0.890 50 N CB 0.164 38.585 38.487 -0.110 0.000 1.118 50 N HN 0.041 nan 8.380 nan 0.000 0.511 51 W N 0.997 122.298 121.300 0.001 0.000 2.632 51 W HA 0.655 5.315 4.660 -0.001 0.000 0.328 51 W C -0.655 175.872 176.519 0.013 0.000 1.044 51 W CA -0.680 56.664 57.345 -0.001 0.000 1.225 51 W CB 2.006 31.456 29.460 -0.017 0.000 1.396 51 W HN -0.343 nan 8.180 nan 0.000 0.499 52 V N 4.888 124.958 119.914 0.260 0.000 2.531 52 V HA 0.372 4.491 4.120 -0.001 0.000 0.301 52 V C -0.287 175.928 176.094 0.202 0.000 1.034 52 V CA -1.140 61.269 62.300 0.181 0.000 0.865 52 V CB 1.746 33.631 31.823 0.104 0.000 0.995 52 V HN 0.589 nan 8.190 nan 0.000 0.424 53 M N 4.735 124.432 119.600 0.161 0.000 2.061 53 M HA 0.529 5.008 4.480 -0.001 0.000 0.346 53 M C -0.336 176.025 176.300 0.102 0.000 1.112 53 M CA 0.380 55.764 55.300 0.140 0.000 1.021 53 M CB 0.974 33.644 32.600 0.117 0.000 1.530 53 M HN 0.817 nan 8.290 nan 0.000 0.437 54 T N 2.886 117.494 114.554 0.090 0.000 2.742 54 T HA 0.827 5.177 4.350 -0.001 0.000 0.282 54 T C -1.179 173.517 174.700 -0.007 0.000 1.025 54 T CA -0.574 61.555 62.100 0.048 0.000 1.020 54 T CB 1.522 70.422 68.868 0.053 0.000 1.317 54 T HN 0.745 nan 8.240 nan 0.000 0.538 55 A N 0.724 123.516 122.820 -0.047 0.000 2.328 55 A HA 0.675 4.995 4.320 -0.001 0.000 0.284 55 A C 1.453 178.900 177.584 -0.229 0.000 1.160 55 A CA 0.155 52.104 52.037 -0.147 0.000 0.818 55 A CB 0.176 19.110 19.000 -0.110 0.000 1.087 55 A HN 1.126 nan 8.150 nan 0.000 0.504 56 A N 1.024 123.569 122.820 -0.457 0.000 2.076 56 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 56 A C 1.830 179.056 177.584 -0.597 0.000 1.160 56 A CA 2.100 53.751 52.037 -0.643 0.000 0.653 56 A CB -0.707 17.589 19.000 -1.173 0.000 0.801 56 A HN 1.003 nan 8.150 nan 0.000 0.455 57 H N -0.794 117.851 119.070 -0.708 0.000 2.491 57 H HA -0.055 4.500 4.556 -0.001 0.000 0.290 57 H C 1.862 177.153 175.328 -0.062 0.000 1.050 57 H CA 1.031 56.935 56.048 -0.240 0.000 1.309 57 H CB -0.478 29.201 29.762 -0.138 0.000 1.392 57 H HN 0.489 nan 8.280 nan 0.000 0.554 58 c N -0.130 118.463 118.600 -0.011 0.000 2.475 58 c HA 0.016 4.585 4.570 -0.001 0.000 0.279 58 c C 2.259 176.344 174.090 -0.009 0.000 1.322 58 c CA 0.890 57.195 56.329 -0.039 0.000 1.734 58 c CB -0.524 41.963 42.510 -0.037 0.000 2.005 58 c HN 0.535 nan 8.230 nan 0.000 0.495 59 V N -2.153 117.766 119.914 0.009 0.000 3.249 59 V HA 0.211 4.330 4.120 -0.001 0.000 0.338 59 V C 1.029 177.168 176.094 0.075 0.000 1.363 59 V CA 0.527 62.846 62.300 0.033 0.000 1.205 59 V CB -0.760 31.085 31.823 0.036 0.000 1.164 59 V HN 0.298 nan 8.190 nan 0.000 0.458 60 D N 1.926 122.400 120.400 0.125 0.000 2.097 60 D HA -0.085 4.555 4.640 -0.001 0.000 0.195 60 D C 1.102 177.463 176.300 0.102 0.000 0.989 60 D CA 1.279 55.391 54.000 0.187 0.000 0.827 60 D CB 0.137 41.111 40.800 0.290 0.000 0.966 60 D HN 0.504 nan 8.370 nan 0.000 0.456 61 R N 1.508 122.034 120.500 0.043 0.000 2.234 61 R HA 0.205 4.545 4.340 -0.001 0.000 0.324 61 R C -0.123 176.170 176.300 -0.012 0.000 1.054 61 R CA -0.174 55.925 56.100 -0.002 0.000 0.912 61 R CB 0.705 30.968 30.300 -0.062 0.000 1.030 61 R HN 0.040 nan 8.270 nan 0.000 0.455 62 E N 3.627 123.831 120.200 0.007 0.000 2.030 62 E HA -0.055 4.295 4.350 -0.001 0.000 0.267 62 E C -0.324 176.278 176.600 0.002 0.000 1.172 62 E CA 0.304 56.712 56.400 0.014 0.000 1.080 62 E CB -0.043 29.669 29.700 0.020 0.000 1.080 62 E HN 0.260 nan 8.360 nan 0.000 0.446 63 L N 0.751 121.976 121.223 0.003 0.000 2.298 63 L HA 0.473 4.812 4.340 -0.001 0.000 0.268 63 L C 0.629 177.542 176.870 0.071 0.000 1.010 63 L CA -1.010 53.842 54.840 0.021 0.000 0.812 63 L CB 1.673 43.722 42.059 -0.018 0.000 1.331 63 L HN 0.139 nan 8.230 nan 0.000 0.450 64 T N 0.538 115.148 114.554 0.094 0.000 2.934 64 T HA 0.722 5.071 4.350 -0.001 0.000 0.283 64 T C -0.678 174.201 174.700 0.299 0.000 1.005 64 T CA -0.585 61.598 62.100 0.139 0.000 1.041 64 T CB 1.290 70.194 68.868 0.060 0.000 1.042 64 T HN 0.707 nan 8.240 nan 0.000 0.505 65 R N -0.885 119.722 120.500 0.178 0.000 3.329 65 R HA 0.450 4.789 4.340 -0.001 0.000 0.251 65 R C -2.548 173.708 176.300 -0.073 0.000 1.023 65 R CA -0.826 55.200 56.100 -0.122 0.000 1.009 65 R CB 0.224 30.132 30.300 -0.653 0.000 1.250 65 R HN 0.384 nan 8.270 nan 0.000 0.518 66 V N 3.000 122.874 119.914 -0.066 0.000 2.370 66 V HA 0.433 4.553 4.120 -0.001 0.000 0.283 66 V C -0.327 175.728 176.094 -0.064 0.000 1.023 66 V CA -0.666 61.617 62.300 -0.029 0.000 0.857 66 V CB 1.694 33.515 31.823 -0.004 0.000 0.985 66 V HN 0.545 nan 8.190 nan 0.000 0.443 67 V N 6.273 126.148 119.914 -0.064 0.000 2.311 67 V HA 0.391 4.511 4.120 -0.001 0.000 0.275 67 V C 0.047 176.085 176.094 -0.093 0.000 1.022 67 V CA -0.665 61.546 62.300 -0.149 0.000 0.830 67 V CB 1.465 33.177 31.823 -0.184 0.000 1.012 67 V HN 0.710 nan 8.190 nan 0.000 0.452 68 V N 2.038 121.890 119.914 -0.104 0.000 2.567 68 V HA 0.954 5.074 4.120 -0.001 0.000 0.289 68 V C 1.030 177.094 176.094 -0.049 0.000 1.049 68 V CA 0.383 62.671 62.300 -0.020 0.000 0.969 68 V CB 0.807 32.631 31.823 0.001 0.000 0.995 68 V HN 1.446 nan 8.190 nan 0.000 0.471 69 G N 1.401 110.232 108.800 0.052 0.000 2.132 69 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.234 69 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.234 69 G C 0.033 174.957 174.900 0.040 0.000 0.989 69 G CA 0.243 45.376 45.100 0.056 0.000 0.676 69 G HN 0.914 nan 8.290 nan 0.000 0.522 70 E N -0.989 119.277 120.200 0.110 0.000 2.366 70 E HA 0.485 4.834 4.350 -0.001 0.000 0.266 70 E C 0.851 177.716 176.600 0.441 0.000 1.051 70 E CA -0.098 56.391 56.400 0.148 0.000 0.884 70 E CB 1.268 30.948 29.700 -0.033 0.000 1.006 70 E HN 0.501 nan 8.360 nan 0.000 0.417 71 H N 1.138 120.359 119.070 0.251 0.000 2.006 71 H HA 0.156 4.711 4.556 -0.001 0.000 0.189 71 H C -0.338 175.209 175.328 0.365 0.000 0.887 71 H CA 0.016 56.263 56.048 0.332 0.000 0.958 71 H CB 0.643 30.495 29.762 0.149 0.000 1.163 71 H HN 0.279 nan 8.280 nan 0.000 0.364 72 N N 1.632 120.411 118.700 0.132 0.000 2.626 72 N HA 0.124 4.864 4.740 -0.001 0.000 0.242 72 N C 0.806 176.279 175.510 -0.061 0.000 1.005 72 N CA -0.040 53.021 53.050 0.019 0.000 0.905 72 N CB 0.773 39.282 38.487 0.036 0.000 1.128 72 N HN 0.373 nan 8.380 nan 0.000 0.512 73 L N 2.676 123.777 121.223 -0.204 0.000 2.085 73 L HA -0.272 4.067 4.340 -0.001 0.000 0.218 73 L C 1.039 177.832 176.870 -0.128 0.000 1.080 73 L CA 1.717 56.379 54.840 -0.296 0.000 0.776 73 L CB -0.244 41.574 42.059 -0.401 0.000 0.891 73 L HN 0.531 nan 8.230 nan 0.000 0.437 74 N N -1.487 117.168 118.700 -0.075 0.000 2.336 74 N HA 0.022 4.761 4.740 -0.001 0.000 0.189 74 N C 0.188 175.690 175.510 -0.013 0.000 1.113 74 N CA -0.093 52.936 53.050 -0.035 0.000 0.858 74 N CB 0.434 38.908 38.487 -0.022 0.000 0.970 74 N HN 0.301 nan 8.380 nan 0.000 0.471 75 Q N 0.767 120.563 119.800 -0.008 0.000 2.289 75 Q HA 0.213 4.553 4.340 -0.001 0.000 0.270 75 Q C -1.541 174.471 176.000 0.019 0.000 1.038 75 Q CA -0.825 54.984 55.803 0.010 0.000 0.812 75 Q CB 1.179 29.928 28.738 0.019 0.000 1.300 75 Q HN 0.029 nan 8.270 nan 0.000 0.427 76 N N 2.475 121.188 118.700 0.021 0.000 2.418 76 N HA -0.033 4.706 4.740 -0.001 0.000 0.277 76 N C -0.240 175.274 175.510 0.007 0.000 1.317 76 N CA 0.704 53.768 53.050 0.024 0.000 0.922 76 N CB 0.350 38.850 38.487 0.022 0.000 1.194 76 N HN 0.569 nan 8.380 nan 0.000 0.485 77 N N 2.603 121.300 118.700 -0.005 0.000 2.463 77 N HA 0.114 4.854 4.740 -0.001 0.000 0.181 77 N C 1.169 176.617 175.510 -0.103 0.000 1.078 77 N CA 0.560 53.589 53.050 -0.035 0.000 0.902 77 N CB 0.290 38.764 38.487 -0.021 0.000 0.970 77 N HN 0.726 nan 8.380 nan 0.000 0.451 78 G N 0.089 108.839 108.800 -0.083 0.000 2.184 78 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.264 78 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.264 78 G C 0.952 175.758 174.900 -0.156 0.000 0.975 78 G CA 1.187 46.231 45.100 -0.095 0.000 0.642 78 G HN 0.488 nan 8.290 nan 0.000 0.536 79 T N -2.018 112.400 114.554 -0.227 0.000 3.040 79 T HA 0.497 4.847 4.350 -0.001 0.000 0.266 79 T C 0.394 174.968 174.700 -0.210 0.000 1.005 79 T CA 0.537 62.458 62.100 -0.299 0.000 0.906 79 T CB 0.748 69.232 68.868 -0.640 0.000 1.082 79 T HN 0.373 nan 8.240 nan 0.000 0.531 80 E N 1.930 121.993 120.200 -0.228 0.000 2.354 80 E HA 0.423 4.773 4.350 -0.001 0.000 0.269 80 E C -0.334 175.988 176.600 -0.464 0.000 1.036 80 E CA -0.084 56.082 56.400 -0.389 0.000 0.876 80 E CB 0.698 30.051 29.700 -0.579 0.000 1.009 80 E HN 0.404 nan 8.360 nan 0.000 0.416 81 Q N 2.076 121.585 119.800 -0.485 0.000 2.327 81 Q HA 0.295 4.635 4.340 -0.001 0.000 0.270 81 Q C -1.277 174.451 176.000 -0.454 0.000 1.022 81 Q CA -0.568 55.013 55.803 -0.370 0.000 0.773 81 Q CB 1.251 29.894 28.738 -0.158 0.000 1.251 81 Q HN 0.559 nan 8.270 nan 0.000 0.457 82 Y N 1.349 121.583 120.300 -0.110 0.000 2.385 82 Y HA 0.460 5.010 4.550 -0.000 0.000 0.341 82 Y C -0.119 175.688 175.900 -0.156 0.000 0.965 82 Y CA -0.768 57.228 58.100 -0.173 0.000 1.180 82 Y CB 1.228 39.556 38.460 -0.219 0.000 1.139 82 Y HN 0.302 nan 8.280 nan 0.000 0.502 83 V N 3.297 123.188 119.914 -0.038 0.000 2.735 83 V HA 0.828 4.947 4.120 -0.001 0.000 0.310 83 V C 0.077 176.127 176.094 -0.074 0.000 1.061 83 V CA -0.564 61.705 62.300 -0.051 0.000 0.913 83 V CB 1.816 33.609 31.823 -0.050 0.000 1.005 83 V HN 0.843 nan 8.190 nan 0.000 0.428 84 G N 3.949 112.716 108.800 -0.055 0.000 2.507 84 G HA2 0.503 4.463 3.960 -0.001 0.000 0.271 84 G HA3 0.503 4.463 3.960 -0.001 0.000 0.271 84 G C -0.722 174.159 174.900 -0.032 0.000 1.189 84 G CA -0.415 44.667 45.100 -0.030 0.000 0.859 84 G HN 0.831 nan 8.290 nan 0.000 0.542 85 V N 1.657 121.568 119.914 -0.006 0.000 2.348 85 V HA 0.124 4.244 4.120 -0.001 0.000 0.270 85 V C 1.201 177.275 176.094 -0.032 0.000 1.037 85 V CA -0.173 62.109 62.300 -0.029 0.000 0.872 85 V CB 0.814 32.641 31.823 0.007 0.000 1.002 85 V HN 1.009 nan 8.190 nan 0.000 0.464 86 Q N 4.140 123.892 119.800 -0.080 0.000 2.331 86 Q HA 0.135 4.474 4.340 -0.001 0.000 0.203 86 Q C 0.691 176.652 176.000 -0.064 0.000 0.944 86 Q CA 0.742 56.505 55.803 -0.066 0.000 0.892 86 Q CB 0.677 29.364 28.738 -0.084 0.000 0.983 86 Q HN 0.600 nan 8.270 nan 0.000 0.482 87 K N 0.630 120.972 120.400 -0.097 0.000 2.565 87 K HA 0.421 4.740 4.320 -0.001 0.000 0.251 87 K C -1.860 174.719 176.600 -0.036 0.000 0.956 87 K CA -0.465 55.783 56.287 -0.064 0.000 0.809 87 K CB 1.660 34.107 32.500 -0.089 0.000 1.267 87 K HN 0.145 nan 8.250 nan 0.000 0.438 88 I N 4.642 125.231 120.570 0.031 0.000 2.354 88 I HA 0.268 4.437 4.170 -0.001 0.000 0.286 88 I C -0.617 175.575 176.117 0.125 0.000 1.007 88 I CA -1.139 60.208 61.300 0.077 0.000 1.167 88 I CB 1.832 39.875 38.000 0.071 0.000 1.320 88 I HN 0.215 nan 8.210 nan 0.000 0.458 89 V N 7.455 127.481 119.914 0.185 0.000 2.275 89 V HA 0.210 4.329 4.120 -0.001 0.000 0.272 89 V C 0.074 176.350 176.094 0.304 0.000 1.028 89 V CA -0.664 61.774 62.300 0.230 0.000 0.810 89 V CB 1.605 33.569 31.823 0.234 0.000 1.043 89 V HN 0.507 nan 8.190 nan 0.000 0.453 90 V N 5.091 125.153 119.914 0.246 0.000 2.465 90 V HA 0.349 4.469 4.120 -0.001 0.000 0.279 90 V C 0.596 176.841 176.094 0.251 0.000 1.045 90 V CA -0.479 61.955 62.300 0.224 0.000 0.938 90 V CB 1.124 33.054 31.823 0.178 0.000 0.986 90 V HN 0.891 nan 8.190 nan 0.000 0.467 91 H N 9.825 128.902 119.070 0.011 0.000 3.216 91 H HA 0.049 4.605 4.556 -0.001 0.000 0.283 91 H C -1.497 173.778 175.328 -0.087 0.000 0.921 91 H CA -0.557 55.312 56.048 -0.299 0.000 1.419 91 H CB 1.280 30.646 29.762 -0.659 0.000 1.460 91 H HN 0.588 nan 8.280 nan 0.000 0.553 92 P HA -0.218 nan 4.420 nan 0.000 0.220 92 P C 0.486 177.815 177.300 0.048 0.000 1.142 92 P CA 1.366 64.400 63.100 -0.110 0.000 0.801 92 P CB 0.007 31.529 31.700 -0.296 0.000 0.764 93 Y N -3.000 117.351 120.300 0.085 0.000 2.458 93 Y HA 0.147 4.696 4.550 -0.001 0.000 0.256 93 Y C 1.224 177.097 175.900 -0.045 0.000 1.159 93 Y CA -1.667 56.321 58.100 -0.188 0.000 1.261 93 Y CB -0.783 37.147 38.460 -0.883 0.000 1.119 93 Y HN 0.072 nan 8.280 nan 0.000 0.524 94 W N 3.571 124.938 121.300 0.112 0.000 2.469 94 W HA 0.058 4.717 4.660 -0.001 0.000 0.321 94 W C -0.482 176.063 176.519 0.043 0.000 1.415 94 W CA 0.364 57.758 57.345 0.082 0.000 1.308 94 W CB 0.124 29.619 29.460 0.058 0.000 1.368 94 W HN 0.142 nan 8.180 nan 0.000 0.546 95 N N 4.869 123.127 118.700 -0.737 0.000 2.626 95 N HA 0.025 4.765 4.740 -0.001 0.000 0.242 95 N C 0.787 175.558 175.510 -1.231 0.000 1.005 95 N CA -0.203 52.379 53.050 -0.780 0.000 0.905 95 N CB 0.959 39.215 38.487 -0.386 0.000 1.128 95 N HN 0.300 nan 8.380 nan 0.000 0.512 96 T N 1.416 115.195 114.554 -1.292 0.000 2.718 96 T HA -0.200 4.150 4.350 -0.001 0.000 0.266 96 T C 0.678 175.031 174.700 -0.579 0.000 1.033 96 T CA 1.456 63.017 62.100 -0.898 0.000 1.151 96 T CB -0.095 68.599 68.868 -0.290 0.000 0.853 96 T HN 0.583 nan 8.240 nan 0.000 0.466 97 D N 0.452 120.594 120.400 -0.428 0.000 2.347 97 D HA 0.111 4.750 4.640 -0.001 0.000 0.215 97 D C 0.807 176.941 176.300 -0.277 0.000 0.976 97 D CA 0.549 54.387 54.000 -0.270 0.000 0.884 97 D CB 0.080 40.767 40.800 -0.189 0.000 0.915 97 D HN 0.391 nan 8.370 nan 0.000 0.526 98 D N -2.013 118.157 120.400 -0.382 0.000 2.801 98 D HA 0.554 5.194 4.640 -0.001 0.000 0.277 98 D C 0.369 176.484 176.300 -0.309 0.000 1.125 98 D CA 0.152 53.978 54.000 -0.290 0.000 1.102 98 D CB 1.563 42.233 40.800 -0.216 0.000 1.400 98 D HN -0.122 nan 8.370 nan 0.000 0.601 99 A N -1.409 121.380 122.820 -0.052 0.000 3.612 99 A HA 0.215 4.535 4.320 -0.001 0.000 0.226 99 A C 1.407 178.950 177.584 -0.069 0.000 0.966 99 A CA 1.369 53.395 52.037 -0.017 0.000 1.801 99 A CB -2.143 16.871 19.000 0.024 0.000 0.830 99 A HN 1.903 nan 8.150 nan 0.000 0.752 100 G N -2.164 106.635 108.800 -0.002 0.000 2.516 100 G HA2 0.163 4.123 3.960 -0.001 0.000 0.220 100 G HA3 0.163 4.123 3.960 -0.001 0.000 0.220 100 G C 0.477 175.433 174.900 0.093 0.000 1.165 100 G CA 0.703 45.756 45.100 -0.077 0.000 1.013 100 G HN 1.842 nan 8.290 nan 0.000 0.590 101 Y N -0.246 120.095 120.300 0.068 0.000 4.144 101 Y HA -0.173 4.376 4.550 -0.001 0.000 0.216 101 Y C 1.025 176.811 175.900 -0.191 0.000 1.115 101 Y CA 1.266 59.245 58.100 -0.202 0.000 1.729 101 Y CB -1.688 36.678 38.460 -0.158 0.000 1.553 101 Y HN 0.682 nan 8.280 nan 0.000 0.633 102 D N 1.401 121.740 120.400 -0.101 0.000 2.801 102 D HA 0.322 4.961 4.640 -0.001 0.000 0.232 102 D C -0.109 175.947 176.300 -0.407 0.000 1.128 102 D CA 0.281 54.034 54.000 -0.412 0.000 1.003 102 D CB -0.455 40.199 40.800 -0.244 0.000 1.110 102 D HN 0.485 nan 8.370 nan 0.000 0.477 103 I N 0.599 120.913 120.570 -0.426 0.000 2.607 103 I HA 0.608 4.777 4.170 -0.001 0.000 0.290 103 I C -1.656 174.390 176.117 -0.119 0.000 1.129 103 I CA -0.670 60.456 61.300 -0.290 0.000 1.042 103 I CB 1.609 39.364 38.000 -0.410 0.000 1.242 103 I HN 0.142 nan 8.210 nan 0.000 0.421 104 A N 7.812 130.639 122.820 0.013 0.000 2.401 104 A HA 0.828 5.148 4.320 -0.001 0.000 0.310 104 A C -1.735 175.989 177.584 0.234 0.000 1.075 104 A CA -0.604 51.529 52.037 0.160 0.000 0.746 104 A CB 1.706 20.737 19.000 0.053 0.000 1.277 104 A HN 0.674 nan 8.150 nan 0.000 0.425 105 L N 2.056 123.465 121.223 0.311 0.000 2.313 105 L HA 0.498 4.838 4.340 -0.001 0.000 0.283 105 L C -1.052 176.022 176.870 0.340 0.000 1.013 105 L CA -0.364 54.680 54.840 0.340 0.000 0.816 105 L CB 1.503 43.739 42.059 0.295 0.000 1.236 105 L HN 0.581 nan 8.230 nan 0.000 0.419 106 L N 4.307 125.676 121.223 0.242 0.000 2.294 106 L HA 0.488 4.828 4.340 -0.001 0.000 0.283 106 L C 0.138 176.832 176.870 -0.293 0.000 1.015 106 L CA -0.452 54.398 54.840 0.016 0.000 0.831 106 L CB 1.472 43.544 42.059 0.021 0.000 1.217 106 L HN 0.569 nan 8.230 nan 0.000 0.420 107 R N 4.533 124.635 120.500 -0.663 0.000 2.248 107 R HA 0.359 4.699 4.340 -0.001 0.000 0.337 107 R C -0.491 175.502 176.300 -0.512 0.000 1.085 107 R CA -0.520 54.930 56.100 -1.083 0.000 0.934 107 R CB 0.285 29.835 30.300 -1.251 0.000 1.034 107 R HN 0.604 nan 8.270 nan 0.000 0.465 108 L N 4.130 125.106 121.223 -0.413 0.000 2.485 108 L HA 0.002 4.341 4.340 -0.001 0.000 0.275 108 L C 1.733 178.489 176.870 -0.190 0.000 1.207 108 L CA 0.028 54.735 54.840 -0.220 0.000 0.855 108 L CB 0.685 42.652 42.059 -0.154 0.000 1.114 108 L HN 0.810 nan 8.230 nan 0.000 0.485 109 A N 2.870 125.619 122.820 -0.119 0.000 2.084 109 A HA -0.129 4.190 4.320 -0.001 0.000 0.221 109 A C 0.910 178.450 177.584 -0.073 0.000 1.161 109 A CA 1.461 53.447 52.037 -0.084 0.000 0.653 109 A CB -0.142 18.828 19.000 -0.049 0.000 0.802 109 A HN 0.846 nan 8.150 nan 0.000 0.457 110 Q N -2.225 117.531 119.800 -0.074 0.000 2.575 110 Q HA 0.428 4.768 4.340 -0.001 0.000 0.290 110 Q C -1.391 174.577 176.000 -0.053 0.000 0.963 110 Q CA -0.602 55.169 55.803 -0.054 0.000 0.783 110 Q CB 1.961 30.678 28.738 -0.034 0.000 1.467 110 Q HN 0.254 nan 8.270 nan 0.000 0.402 111 S N 0.746 116.426 115.700 -0.033 0.000 2.565 111 S HA 0.393 4.862 4.470 -0.001 0.000 0.274 111 S C -0.171 174.423 174.600 -0.011 0.000 1.309 111 S CA -0.694 57.495 58.200 -0.018 0.000 1.043 111 S CB 0.790 63.989 63.200 -0.002 0.000 0.939 111 S HN 0.408 nan 8.310 nan 0.000 0.504 112 V N 1.540 121.451 119.914 -0.005 0.000 2.785 112 V HA 0.553 4.673 4.120 -0.001 0.000 0.300 112 V C 0.180 176.278 176.094 0.008 0.000 1.062 112 V CA -0.584 61.714 62.300 -0.003 0.000 1.029 112 V CB 0.968 32.790 31.823 -0.001 0.000 1.024 112 V HN 0.721 nan 8.190 nan 0.000 0.477 113 T N 5.992 120.549 114.554 0.006 0.000 2.747 113 T HA 0.463 4.813 4.350 -0.001 0.000 0.301 113 T C 0.056 174.769 174.700 0.022 0.000 0.952 113 T CA -0.162 61.946 62.100 0.013 0.000 0.983 113 T CB -0.001 68.873 68.868 0.010 0.000 0.930 113 T HN 0.586 nan 8.240 nan 0.000 0.494 114 L N 5.418 126.654 121.223 0.022 0.000 2.477 114 L HA 0.267 4.606 4.340 -0.001 0.000 0.272 114 L C 0.723 177.603 176.870 0.017 0.000 1.157 114 L CA -0.243 54.612 54.840 0.024 0.000 0.889 114 L CB -0.241 41.831 42.059 0.020 0.000 1.158 114 L HN 0.746 nan 8.230 nan 0.000 0.473 115 N N -0.210 118.503 118.700 0.021 0.000 3.513 115 N HA 0.238 4.978 4.740 -0.001 0.000 0.351 115 N C 0.389 175.855 175.510 -0.073 0.000 1.624 115 N CA -0.305 52.742 53.050 -0.005 0.000 0.712 115 N CB 0.327 38.843 38.487 0.048 0.000 2.106 115 N HN 0.264 nan 8.380 nan 0.000 0.649 116 S N -2.256 113.321 115.700 -0.205 0.000 2.561 116 S HA 0.027 4.496 4.470 -0.001 0.000 0.225 116 S C 0.360 174.658 174.600 -0.502 0.000 0.977 116 S CA 0.431 58.397 58.200 -0.391 0.000 0.926 116 S CB -0.753 62.125 63.200 -0.537 0.000 0.769 116 S HN 0.549 nan 8.310 nan 0.000 0.533 117 Y N 0.564 120.847 120.300 -0.029 0.000 2.462 117 Y HA 0.481 5.031 4.550 -0.001 0.000 0.253 117 Y C 0.387 176.290 175.900 0.005 0.000 1.095 117 Y CA -0.530 57.559 58.100 -0.020 0.000 1.283 117 Y CB 0.699 39.146 38.460 -0.022 0.000 1.138 117 Y HN 0.108 nan 8.280 nan 0.000 0.522 118 V N 2.191 122.176 119.914 0.118 0.000 2.398 118 V HA 0.376 4.495 4.120 -0.001 0.000 0.282 118 V C -0.557 175.569 176.094 0.053 0.000 1.014 118 V CA -0.750 61.602 62.300 0.087 0.000 0.838 118 V CB 1.057 32.925 31.823 0.076 0.000 1.018 118 V HN 0.014 nan 8.190 nan 0.000 0.432 119 Q N 2.724 122.559 119.800 0.058 0.000 2.495 119 Q HA 0.668 5.007 4.340 -0.001 0.000 0.283 119 Q C -0.757 175.287 176.000 0.074 0.000 1.097 119 Q CA -0.827 55.007 55.803 0.050 0.000 0.836 119 Q CB 3.015 31.773 28.738 0.033 0.000 1.426 119 Q HN 0.557 nan 8.270 nan 0.000 0.459 120 L N 0.354 121.618 121.223 0.068 0.000 2.334 120 L HA 0.474 4.813 4.340 -0.001 0.000 0.277 120 L C 0.782 177.710 176.870 0.096 0.000 1.075 120 L CA -0.759 54.129 54.840 0.080 0.000 0.804 120 L CB 1.064 43.163 42.059 0.066 0.000 1.174 120 L HN 0.617 nan 8.230 nan 0.000 0.438 121 G N 2.296 111.161 108.800 0.108 0.000 2.351 121 G HA2 0.357 4.316 3.960 -0.001 0.000 0.287 121 G HA3 0.357 4.316 3.960 -0.001 0.000 0.287 121 G C -0.134 174.823 174.900 0.095 0.000 1.159 121 G CA -0.391 44.784 45.100 0.125 0.000 0.929 121 G HN 0.348 nan 8.290 nan 0.000 0.435 122 V N 4.846 124.826 119.914 0.109 0.000 2.409 122 V HA 0.029 4.149 4.120 -0.001 0.000 0.270 122 V C 0.846 176.967 176.094 0.045 0.000 1.019 122 V CA 0.089 62.437 62.300 0.079 0.000 1.066 122 V CB -0.102 31.781 31.823 0.101 0.000 1.021 122 V HN 0.475 nan 8.190 nan 0.000 0.476 123 L N 8.493 129.723 121.223 0.011 0.000 2.371 123 L HA 0.411 4.751 4.340 -0.001 0.000 0.272 123 L C -1.529 175.295 176.870 -0.076 0.000 1.124 123 L CA -1.545 53.273 54.840 -0.036 0.000 0.816 123 L CB 0.954 43.002 42.059 -0.018 0.000 1.129 123 L HN 0.455 nan 8.230 nan 0.000 0.448 124 P HA 0.109 nan 4.420 nan 0.000 0.274 124 P C -0.880 176.366 177.300 -0.090 0.000 1.246 124 P CA -0.719 62.254 63.100 -0.211 0.000 0.795 124 P CB 0.678 32.062 31.700 -0.527 0.000 1.006 125 R N 1.095 121.569 120.500 -0.043 0.000 2.489 125 R HA 0.320 4.660 4.340 -0.001 0.000 0.287 125 R C 0.025 176.318 176.300 -0.012 0.000 1.053 125 R CA -0.375 55.717 56.100 -0.013 0.000 1.036 125 R CB -0.048 30.256 30.300 0.006 0.000 0.966 125 R HN 0.590 nan 8.270 nan 0.000 0.432 126 A N 3.375 126.191 122.820 -0.007 0.000 2.563 126 A HA 0.228 4.547 4.320 -0.001 0.000 0.256 126 A C 1.278 178.858 177.584 -0.006 0.000 1.056 126 A CA 0.991 53.025 52.037 -0.004 0.000 0.775 126 A CB -0.611 18.390 19.000 0.002 0.000 0.973 126 A HN 1.182 nan 8.150 nan 0.000 0.516 127 G N 2.360 111.152 108.800 -0.014 0.000 2.159 127 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.227 127 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.227 127 G C 0.334 175.234 174.900 0.000 0.000 0.986 127 G CA 0.253 45.342 45.100 -0.018 0.000 0.651 127 G HN 1.213 nan 8.290 nan 0.000 0.523 128 T N 2.620 117.188 114.554 0.023 0.000 2.751 128 T HA 0.479 4.828 4.350 -0.001 0.000 0.290 128 T C 0.626 175.375 174.700 0.083 0.000 0.919 128 T CA 0.234 62.373 62.100 0.064 0.000 1.136 128 T CB 0.753 69.690 68.868 0.114 0.000 0.875 128 T HN 0.250 nan 8.240 nan 0.000 0.532 129 I N 4.840 125.437 120.570 0.044 0.000 2.339 129 I HA 0.327 4.496 4.170 -0.001 0.000 0.290 129 I C 0.507 176.626 176.117 0.003 0.000 0.994 129 I CA -0.754 60.559 61.300 0.023 0.000 1.191 129 I CB 0.946 38.947 38.000 0.001 0.000 1.343 129 I HN 0.465 nan 8.210 nan 0.000 0.458 130 L N 4.485 125.689 121.223 -0.031 0.000 2.453 130 L HA 0.472 4.811 4.340 -0.001 0.000 0.261 130 L C 0.909 177.750 176.870 -0.048 0.000 1.179 130 L CA -0.426 54.366 54.840 -0.079 0.000 0.813 130 L CB 0.779 42.737 42.059 -0.169 0.000 1.110 130 L HN 0.699 nan 8.230 nan 0.000 0.466 131 A N 1.509 124.300 122.820 -0.048 0.000 2.304 131 A HA 0.217 4.537 4.320 -0.001 0.000 0.271 131 A C -0.125 177.437 177.584 -0.036 0.000 1.091 131 A CA -0.461 51.558 52.037 -0.031 0.000 0.812 131 A CB 0.163 19.149 19.000 -0.024 0.000 1.056 131 A HN 0.780 nan 8.150 nan 0.000 0.489 132 N N 0.493 119.177 118.700 -0.026 0.000 2.447 132 N HA 0.061 4.801 4.740 -0.001 0.000 0.263 132 N C 0.331 175.825 175.510 -0.027 0.000 1.226 132 N CA 1.283 54.315 53.050 -0.029 0.000 0.906 132 N CB -0.251 38.219 38.487 -0.027 0.000 1.060 132 N HN 0.741 nan 8.380 nan 0.000 0.468 133 N N 0.094 118.772 118.700 -0.037 0.000 3.002 133 N HA -0.194 4.545 4.740 -0.001 0.000 0.229 133 N C -1.278 174.207 175.510 -0.042 0.000 0.927 133 N CA 0.753 53.781 53.050 -0.036 0.000 0.980 133 N CB -0.996 37.488 38.487 -0.005 0.000 1.077 133 N HN 0.412 nan 8.380 nan 0.000 0.572 134 S N 1.956 117.620 115.700 -0.059 0.000 2.575 134 S HA 0.090 4.560 4.470 -0.001 0.000 0.295 134 S C -2.180 172.374 174.600 -0.078 0.000 1.267 134 S CA -0.403 57.759 58.200 -0.063 0.000 1.074 134 S CB 0.478 63.616 63.200 -0.103 0.000 0.829 134 S HN 0.101 nan 8.310 nan 0.000 0.497 135 P HA 0.153 nan 4.420 nan 0.000 0.263 135 P C -0.793 176.567 177.300 0.102 0.000 1.247 135 P CA -0.060 63.112 63.100 0.120 0.000 0.876 135 P CB -0.488 31.373 31.700 0.270 0.000 0.928 136 c N 4.231 122.767 118.600 -0.106 0.000 2.779 136 c HA 0.581 5.150 4.570 -0.001 0.000 0.314 136 c C -0.359 173.618 174.090 -0.188 0.000 1.231 136 c CA -0.491 55.809 56.329 -0.049 0.000 1.652 136 c CB 1.202 43.600 42.510 -0.187 0.000 2.198 136 c HN 0.458 nan 8.230 nan 0.000 0.483 137 Y N 0.843 121.135 120.300 -0.014 0.000 2.409 137 Y HA 0.650 5.200 4.550 -0.001 0.000 0.343 137 Y C -0.011 175.763 175.900 -0.211 0.000 0.973 137 Y CA -0.579 57.467 58.100 -0.091 0.000 1.064 137 Y CB 1.367 39.718 38.460 -0.183 0.000 1.207 137 Y HN 0.604 nan 8.280 nan 0.000 0.452 138 I N 4.207 124.773 120.570 -0.007 0.000 2.362 138 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 138 I C -0.621 175.450 176.117 -0.077 0.000 0.994 138 I CA -0.259 61.019 61.300 -0.038 0.000 1.158 138 I CB 0.785 38.847 38.000 0.104 0.000 1.315 138 I HN 0.759 nan 8.210 nan 0.000 0.451 139 T N 2.899 117.357 114.554 -0.160 0.000 2.918 139 T HA 0.956 5.306 4.350 -0.001 0.000 0.286 139 T C -0.162 174.434 174.700 -0.173 0.000 1.026 139 T CA -0.596 61.368 62.100 -0.226 0.000 1.031 139 T CB 1.974 70.609 68.868 -0.388 0.000 1.046 139 T HN 0.985 nan 8.240 nan 0.000 0.479 140 G N 0.095 108.728 108.800 -0.278 0.000 2.328 140 G HA2 0.321 4.280 3.960 -0.001 0.000 0.299 140 G HA3 0.321 4.280 3.960 -0.001 0.000 0.299 140 G C -1.142 173.576 174.900 -0.303 0.000 1.435 140 G CA -0.915 44.041 45.100 -0.240 0.000 0.865 140 G HN 0.675 nan 8.290 nan 0.000 0.601 141 W N 1.346 122.639 121.300 -0.012 0.000 3.151 141 W HA 0.412 5.071 4.660 -0.001 0.000 0.424 141 W C 1.031 177.552 176.519 0.002 0.000 1.012 141 W CA -0.111 57.158 57.345 -0.126 0.000 2.018 141 W CB 0.819 29.977 29.460 -0.504 0.000 1.087 141 W HN 0.805 nan 8.180 nan 0.000 0.740 142 G N 0.582 109.521 108.800 0.233 0.000 2.616 142 G HA2 0.375 4.334 3.960 -0.001 0.000 0.268 142 G HA3 0.375 4.334 3.960 -0.001 0.000 0.268 142 G C -0.053 174.928 174.900 0.136 0.000 1.213 142 G CA -0.799 44.426 45.100 0.208 0.000 0.926 142 G HN 0.009 nan 8.290 nan 0.000 0.523 143 L N 0.688 121.983 121.223 0.120 0.000 2.628 143 L HA -0.017 4.322 4.340 -0.001 0.000 0.274 143 L C 2.195 179.108 176.870 0.070 0.000 1.209 143 L CA 0.303 55.197 54.840 0.090 0.000 0.930 143 L CB 0.262 42.367 42.059 0.078 0.000 1.183 143 L HN 0.835 nan 8.230 nan 0.000 0.492 144 T N 0.013 114.604 114.554 0.062 0.000 2.995 144 T HA 0.035 4.384 4.350 -0.001 0.000 0.269 144 T C 1.011 175.738 174.700 0.045 0.000 1.091 144 T CA 0.459 62.589 62.100 0.050 0.000 1.128 144 T CB 0.223 69.119 68.868 0.046 0.000 0.891 144 T HN 0.470 nan 8.240 nan 0.000 0.492 148 N N 0.270 118.995 118.700 0.040 0.000 2.829 148 N HA -0.139 4.600 4.740 -0.001 0.000 0.250 148 N C 0.657 176.190 175.510 0.039 0.000 1.090 148 N CA 1.496 54.569 53.050 0.039 0.000 0.781 148 N CB -1.040 37.466 38.487 0.032 0.000 1.124 148 N HN 0.907 nan 8.380 nan 0.000 0.559 149 G N -0.071 108.755 108.800 0.043 0.000 2.666 149 G HA2 0.480 4.440 3.960 -0.001 0.000 0.207 149 G HA3 0.480 4.440 3.960 -0.001 0.000 0.207 149 G C 0.104 175.034 174.900 0.051 0.000 1.481 149 G CA 0.021 45.147 45.100 0.044 0.000 1.071 149 G HN 0.333 nan 8.290 nan 0.000 0.572 150 Q N -1.095 118.738 119.800 0.054 0.000 2.387 150 Q HA 0.612 4.951 4.340 -0.001 0.000 0.273 150 Q C -0.831 175.215 176.000 0.077 0.000 1.089 150 Q CA -0.942 54.899 55.803 0.063 0.000 0.824 150 Q CB 1.999 30.768 28.738 0.051 0.000 1.367 150 Q HN 0.348 nan 8.270 nan 0.000 0.443 151 L N 1.521 122.801 121.223 0.095 0.000 2.514 151 L HA 0.232 4.572 4.340 -0.001 0.000 0.280 151 L C 0.316 177.248 176.870 0.103 0.000 1.223 151 L CA -0.216 54.698 54.840 0.123 0.000 0.864 151 L CB 0.312 42.458 42.059 0.146 0.000 1.118 151 L HN 0.824 nan 8.230 nan 0.000 0.494 152 A N 3.212 126.108 122.820 0.126 0.000 2.409 152 A HA 0.171 4.491 4.320 -0.001 0.000 0.262 152 A C 0.924 178.608 177.584 0.167 0.000 1.113 152 A CA -0.307 51.801 52.037 0.118 0.000 0.790 152 A CB 0.568 19.622 19.000 0.090 0.000 1.046 152 A HN 0.928 nan 8.150 nan 0.000 0.496 153 Q N 0.744 120.603 119.800 0.099 0.000 2.050 153 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 153 Q C 0.936 177.016 176.000 0.134 0.000 0.980 153 Q CA 1.743 57.590 55.803 0.073 0.000 0.840 153 Q CB -0.282 28.474 28.738 0.030 0.000 0.898 153 Q HN 0.944 nan 8.270 nan 0.000 0.424 154 T N -1.723 112.880 114.554 0.083 0.000 2.945 154 T HA 0.416 4.765 4.350 -0.001 0.000 0.286 154 T C -0.248 174.376 174.700 -0.126 0.000 1.025 154 T CA -0.957 61.102 62.100 -0.067 0.000 1.039 154 T CB 1.356 70.073 68.868 -0.251 0.000 1.068 154 T HN 0.006 nan 8.240 nan 0.000 0.497 155 L N 2.965 123.974 121.223 -0.358 0.000 2.565 155 L HA 0.217 4.556 4.340 -0.001 0.000 0.275 155 L C 0.120 176.804 176.870 -0.310 0.000 1.137 155 L CA 0.433 54.873 54.840 -0.667 0.000 0.915 155 L CB -0.399 41.360 42.059 -0.500 0.000 1.232 155 L HN 0.585 nan 8.230 nan 0.000 0.473 156 Q N 4.848 124.462 119.800 -0.310 0.000 2.259 156 Q HA 0.330 4.669 4.340 -0.001 0.000 0.249 156 Q C -0.641 175.299 176.000 -0.100 0.000 0.914 156 Q CA -0.204 55.526 55.803 -0.123 0.000 0.904 156 Q CB 1.544 30.238 28.738 -0.073 0.000 1.213 156 Q HN 0.744 nan 8.270 nan 0.000 0.428 157 Q N -0.363 119.441 119.800 0.007 0.000 2.375 157 Q HA 0.873 5.212 4.340 -0.001 0.000 0.271 157 Q C -1.588 174.513 176.000 0.168 0.000 1.074 157 Q CA -1.130 54.708 55.803 0.059 0.000 0.808 157 Q CB 2.159 30.971 28.738 0.122 0.000 1.327 157 Q HN 0.511 nan 8.270 nan 0.000 0.441 158 A N 1.933 124.878 122.820 0.208 0.000 2.455 158 A HA 0.434 4.754 4.320 -0.001 0.000 0.300 158 A C -2.017 175.644 177.584 0.129 0.000 1.040 158 A CA -0.680 51.475 52.037 0.196 0.000 0.697 158 A CB 1.202 20.262 19.000 0.099 0.000 1.265 158 A HN 0.735 nan 8.150 nan 0.000 0.407 159 Y N 2.801 123.028 120.300 -0.122 0.000 2.640 159 Y HA 0.433 4.982 4.550 -0.001 0.000 0.355 159 Y C -0.672 175.089 175.900 -0.231 0.000 1.088 159 Y CA -0.501 57.322 58.100 -0.463 0.000 1.443 159 Y CB 0.222 38.473 38.460 -0.348 0.000 1.224 159 Y HN 0.424 nan 8.280 nan 0.000 0.516 160 L N 10.027 130.934 121.223 -0.526 0.000 2.426 160 L HA 0.412 4.752 4.340 -0.001 0.000 0.255 160 L C -2.167 174.408 176.870 -0.492 0.000 1.080 160 L CA -2.302 52.315 54.840 -0.372 0.000 0.960 160 L CB 0.510 42.503 42.059 -0.110 0.000 1.326 160 L HN 0.454 nan 8.230 nan 0.000 0.441 161 P HA 0.093 nan 4.420 nan 0.000 0.270 161 P C -0.256 176.922 177.300 -0.203 0.000 1.223 161 P CA -0.202 62.625 63.100 -0.455 0.000 0.785 161 P CB 0.331 31.784 31.700 -0.412 0.000 0.923 162 T N -1.450 113.017 114.554 -0.145 0.000 2.910 162 T HA 0.371 4.720 4.350 -0.001 0.000 0.293 162 T C 0.039 174.719 174.700 -0.034 0.000 1.015 162 T CA -0.628 61.429 62.100 -0.072 0.000 1.094 162 T CB 0.327 69.146 68.868 -0.081 0.000 0.968 162 T HN 0.156 nan 8.240 nan 0.000 0.521 163 V N 4.056 123.970 119.914 0.001 0.000 2.326 163 V HA 0.290 4.410 4.120 -0.001 0.000 0.281 163 V C 0.148 176.234 176.094 -0.013 0.000 1.015 163 V CA -1.123 61.170 62.300 -0.012 0.000 0.823 163 V CB 0.575 32.413 31.823 0.026 0.000 1.009 163 V HN 1.133 nan 8.190 nan 0.000 0.436 164 D N 2.751 123.133 120.400 -0.030 0.000 2.335 164 D HA -0.126 4.513 4.640 -0.001 0.000 0.236 164 D C 1.058 177.378 176.300 0.032 0.000 1.297 164 D CA -0.078 53.928 54.000 0.010 0.000 0.906 164 D CB 0.620 41.424 40.800 0.007 0.000 1.164 164 D HN 0.399 nan 8.370 nan 0.000 0.469 165 Y N 0.353 120.625 120.300 -0.048 0.000 2.224 165 Y HA -0.143 4.407 4.550 -0.001 0.000 0.289 165 Y C 2.485 178.356 175.900 -0.048 0.000 1.146 165 Y CA 2.039 60.117 58.100 -0.038 0.000 1.182 165 Y CB -0.810 37.634 38.460 -0.027 0.000 0.983 165 Y HN 0.501 nan 8.280 nan 0.000 0.524 166 A N 0.087 122.843 122.820 -0.106 0.000 1.908 166 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 166 A C 2.302 179.743 177.584 -0.238 0.000 1.181 166 A CA 2.169 54.101 52.037 -0.176 0.000 0.627 166 A CB -0.971 17.984 19.000 -0.075 0.000 0.818 166 A HN 0.537 nan 8.150 nan 0.000 0.445 167 I N -1.849 118.569 120.570 -0.253 0.000 2.703 167 I HA -0.110 4.059 4.170 -0.001 0.000 0.259 167 I C 2.361 178.135 176.117 -0.572 0.000 1.151 167 I CA 0.481 61.535 61.300 -0.410 0.000 1.470 167 I CB -0.164 37.571 38.000 -0.441 0.000 1.112 167 I HN 0.463 nan 8.210 nan 0.000 0.437 168 c N 0.973 119.365 118.600 -0.346 0.000 2.481 168 c HA 0.012 4.581 4.570 -0.001 0.000 0.275 168 c C 2.751 176.837 174.090 -0.007 0.000 1.419 168 c CA 1.058 57.309 56.329 -0.129 0.000 1.773 168 c CB -1.124 41.413 42.510 0.046 0.000 1.862 168 c HN 0.579 nan 8.230 nan 0.000 0.530 169 S N -0.648 114.918 115.700 -0.222 0.000 2.597 169 S HA 0.147 4.617 4.470 -0.001 0.000 0.224 169 S C 1.214 175.752 174.600 -0.103 0.000 0.955 169 S CA 0.408 58.479 58.200 -0.215 0.000 0.933 169 S CB -0.032 62.791 63.200 -0.628 0.000 0.788 169 S HN 0.548 nan 8.310 nan 0.000 0.488 170 S N 0.969 116.633 115.700 -0.060 0.000 2.310 170 S HA 0.271 4.740 4.470 -0.001 0.000 0.201 170 S C 0.450 175.111 174.600 0.101 0.000 1.032 170 S CA 0.764 58.974 58.200 0.016 0.000 0.993 170 S CB -0.602 62.619 63.200 0.036 0.000 0.970 170 S HN 0.568 nan 8.310 nan 0.000 0.446 171 Y N -1.147 119.104 120.300 -0.081 0.000 2.865 171 Y HA -0.342 4.207 4.550 -0.001 0.000 0.468 171 Y C 1.338 177.127 175.900 -0.184 0.000 1.179 171 Y CA 1.270 59.300 58.100 -0.118 0.000 2.593 171 Y CB -1.367 37.092 38.460 -0.001 0.000 1.207 171 Y HN 0.411 nan 8.280 nan 0.000 0.626 172 W N 0.808 122.236 121.300 0.213 0.000 2.872 172 W HA 0.376 5.035 4.660 -0.001 0.000 0.266 172 W C 1.635 178.209 176.519 0.092 0.000 1.276 172 W CA 1.657 59.083 57.345 0.136 0.000 1.471 172 W CB 0.128 29.680 29.460 0.154 0.000 1.071 172 W HN 0.933 nan 8.180 nan 0.000 0.619 173 G N 0.921 109.877 108.800 0.261 0.000 2.514 173 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.265 173 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.265 173 G C 0.946 175.928 174.900 0.138 0.000 1.150 173 G CA 0.797 45.987 45.100 0.149 0.000 0.959 173 G HN 0.416 nan 8.290 nan 0.000 0.556 174 S N -0.874 114.901 115.700 0.126 0.000 2.575 174 S HA 0.230 4.700 4.470 -0.001 0.000 0.215 174 S C 1.898 176.581 174.600 0.138 0.000 0.966 174 S CA 1.540 59.808 58.200 0.114 0.000 0.911 174 S CB 0.184 63.431 63.200 0.078 0.000 0.780 174 S HN 0.956 nan 8.310 nan 0.000 0.514 175 T N 1.784 116.451 114.554 0.189 0.000 2.881 175 T HA 0.044 4.394 4.350 -0.001 0.000 0.270 175 T C 0.674 175.468 174.700 0.156 0.000 1.068 175 T CA 1.020 63.224 62.100 0.174 0.000 1.131 175 T CB -0.205 68.848 68.868 0.308 0.000 0.871 175 T HN 0.401 nan 8.240 nan 0.000 0.479 176 V N 2.867 122.895 119.914 0.190 0.000 2.370 176 V HA 0.397 4.516 4.120 -0.001 0.000 0.279 176 V C -0.615 175.643 176.094 0.273 0.000 1.029 176 V CA -0.948 61.455 62.300 0.172 0.000 0.870 176 V CB 0.900 32.800 31.823 0.127 0.000 0.984 176 V HN 0.020 nan 8.190 nan 0.000 0.451 177 K N 4.623 125.109 120.400 0.142 0.000 2.098 177 K HA 0.262 4.581 4.320 -0.001 0.000 0.261 177 K C 1.141 177.627 176.600 -0.189 0.000 0.987 177 K CA -0.427 55.874 56.287 0.023 0.000 0.916 177 K CB 0.788 33.245 32.500 -0.072 0.000 1.039 177 K HN 0.779 nan 8.250 nan 0.000 0.455 178 N N 0.919 119.281 118.700 -0.563 0.000 2.417 178 N HA -0.174 4.565 4.740 -0.001 0.000 0.187 178 N C 0.617 175.900 175.510 -0.378 0.000 1.027 178 N CA 1.172 53.732 53.050 -0.816 0.000 0.891 178 N CB 0.267 38.309 38.487 -0.740 0.000 0.956 178 N HN 0.531 nan 8.380 nan 0.000 0.442 179 S N -0.641 114.899 115.700 -0.267 0.000 2.650 179 S HA 0.153 4.622 4.470 -0.001 0.000 0.219 179 S C 0.696 175.248 174.600 -0.080 0.000 0.960 179 S CA -0.156 57.928 58.200 -0.193 0.000 0.925 179 S CB -0.033 63.022 63.200 -0.241 0.000 0.775 179 S HN 0.187 nan 8.310 nan 0.000 0.525 180 M N 1.203 120.756 119.600 -0.078 0.000 2.598 180 M HA 0.544 5.023 4.480 -0.001 0.000 0.317 180 M C -1.332 174.978 176.300 0.016 0.000 1.179 180 M CA -0.839 54.449 55.300 -0.020 0.000 0.936 180 M CB 2.418 34.990 32.600 -0.046 0.000 1.713 180 M HN -0.130 nan 8.290 nan 0.000 0.460 181 V N 0.912 120.864 119.914 0.064 0.000 2.495 181 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 181 V C -0.806 175.390 176.094 0.171 0.000 1.031 181 V CA -0.789 61.577 62.300 0.110 0.000 0.871 181 V CB 1.622 33.510 31.823 0.109 0.000 0.988 181 V HN 0.960 nan 8.190 nan 0.000 0.432 182 c N 4.112 122.789 118.600 0.128 0.000 2.329 182 c HA 0.918 5.488 4.570 -0.001 0.000 0.329 182 c C 0.521 174.711 174.090 0.167 0.000 1.275 182 c CA -0.593 55.819 56.329 0.138 0.000 1.726 182 c CB 0.341 42.923 42.510 0.121 0.000 2.291 182 c HN 1.031 nan 8.230 nan 0.000 0.514 183 A N 3.018 125.988 122.820 0.249 0.000 2.398 183 A HA 0.932 5.252 4.320 -0.001 0.000 0.301 183 A C 0.197 177.863 177.584 0.138 0.000 1.041 183 A CA 0.538 52.682 52.037 0.178 0.000 0.711 183 A CB 0.843 19.954 19.000 0.186 0.000 1.240 183 A HN 2.320 nan 8.150 nan 0.000 0.420 184 G N 1.221 110.051 108.800 0.050 0.000 2.513 184 G HA2 0.423 4.383 3.960 -0.001 0.000 0.227 184 G HA3 0.423 4.383 3.960 -0.001 0.000 0.227 184 G C 1.265 176.211 174.900 0.077 0.000 1.176 184 G CA 1.216 46.337 45.100 0.035 0.000 0.967 184 G HN 2.796 nan 8.290 nan 0.000 0.587 185 G N -0.527 108.312 108.800 0.065 0.000 2.159 185 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.227 185 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.227 185 G C 0.916 175.817 174.900 0.002 0.000 0.986 185 G CA 1.347 46.475 45.100 0.046 0.000 0.651 185 G HN 2.204 nan 8.290 nan 0.000 0.523 186 D N 0.494 120.903 120.400 0.015 0.000 2.310 186 D HA 0.267 4.907 4.640 -0.001 0.000 0.212 186 D C 1.862 178.159 176.300 -0.005 0.000 0.965 186 D CA 1.289 55.294 54.000 0.008 0.000 0.879 186 D CB -0.819 39.994 40.800 0.022 0.000 0.921 186 D HN 1.765 nan 8.370 nan 0.000 0.510 187 G N 0.568 109.363 108.800 -0.007 0.000 2.142 187 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.225 187 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.225 187 G C -0.040 174.862 174.900 0.003 0.000 1.015 187 G CA -0.158 44.934 45.100 -0.013 0.000 0.716 187 G HN 0.464 nan 8.290 nan 0.000 0.508 188 R N 0.204 120.724 120.500 0.034 0.000 2.457 188 R HA 0.213 4.552 4.340 -0.001 0.000 0.274 188 R C 0.984 177.306 176.300 0.037 0.000 0.935 188 R CA 1.676 57.800 56.100 0.040 0.000 1.115 188 R CB 0.063 30.390 30.300 0.046 0.000 0.860 188 R HN 1.216 nan 8.270 nan 0.000 0.426 189 S N 0.235 115.960 115.700 0.042 0.000 2.694 189 S HA 0.554 5.023 4.470 -0.001 0.000 0.273 189 S C -0.520 174.106 174.600 0.043 0.000 1.180 189 S CA -0.689 57.536 58.200 0.042 0.000 0.864 189 S CB 1.212 64.433 63.200 0.036 0.000 1.198 189 S HN 0.696 nan 8.310 nan 0.000 0.499 190 G N -0.835 107.978 108.800 0.021 0.000 2.410 190 G HA2 0.663 4.623 3.960 -0.001 0.000 0.330 190 G HA3 0.663 4.623 3.960 -0.001 0.000 0.330 190 G C -0.750 174.161 174.900 0.018 0.000 1.142 190 G CA -0.633 44.474 45.100 0.012 0.000 0.902 190 G HN 0.974 nan 8.290 nan 0.000 0.491 191 c N -0.511 118.112 118.600 0.038 0.000 3.323 191 c HA 0.514 5.083 4.570 -0.001 0.000 0.324 191 c C -0.516 173.613 174.090 0.065 0.000 1.428 191 c CA -0.726 55.635 56.329 0.052 0.000 1.368 191 c CB 1.605 44.151 42.510 0.060 0.000 1.731 191 c HN 0.786 nan 8.230 nan 0.000 0.455 192 Q N 1.175 121.014 119.800 0.066 0.000 2.557 192 Q HA 0.363 4.703 4.340 -0.001 0.000 0.316 192 Q C 0.930 176.991 176.000 0.102 0.000 1.130 192 Q CA 1.922 57.765 55.803 0.066 0.000 1.065 192 Q CB -0.328 28.445 28.738 0.060 0.000 1.014 192 Q HN 1.281 nan 8.270 nan 0.000 0.397 193 G N 2.421 111.280 108.800 0.099 0.000 2.545 193 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.195 193 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.195 193 G C 0.582 175.622 174.900 0.235 0.000 1.009 193 G CA -0.023 45.180 45.100 0.172 0.000 0.703 193 G HN 0.560 nan 8.290 nan 0.000 0.479 194 D N 1.420 121.921 120.400 0.169 0.000 2.269 194 D HA 0.120 4.759 4.640 -0.001 0.000 0.208 194 D C 1.482 177.846 176.300 0.106 0.000 0.963 194 D CA 0.944 55.033 54.000 0.150 0.000 0.864 194 D CB -0.102 40.753 40.800 0.092 0.000 0.936 194 D HN 0.348 nan 8.370 nan 0.000 0.505 195 S N -0.631 115.104 115.700 0.058 0.000 2.643 195 S HA 0.173 4.642 4.470 -0.001 0.000 0.310 195 S C 1.611 176.233 174.600 0.038 0.000 1.253 195 S CA 0.949 59.162 58.200 0.022 0.000 1.047 195 S CB 0.596 63.785 63.200 -0.019 0.000 0.767 195 S HN 0.511 nan 8.310 nan 0.000 0.498 196 G N 2.230 111.047 108.800 0.028 0.000 2.267 196 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 196 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 196 G C 0.437 175.373 174.900 0.061 0.000 0.998 196 G CA 0.201 45.320 45.100 0.031 0.000 0.620 196 G HN 1.161 nan 8.290 nan 0.000 0.529 197 G N 0.539 109.389 108.800 0.082 0.000 2.580 197 G HA2 0.663 4.623 3.960 -0.001 0.000 0.278 197 G HA3 0.663 4.623 3.960 -0.001 0.000 0.278 197 G C -2.541 172.377 174.900 0.030 0.000 1.212 197 G CA -0.522 44.622 45.100 0.074 0.000 0.939 197 G HN 0.337 nan 8.290 nan 0.000 0.513 198 P HA 0.307 nan 4.420 nan 0.000 0.299 198 P C -1.058 175.928 177.300 -0.525 0.000 1.323 198 P CA -0.744 62.173 63.100 -0.305 0.000 0.896 198 P CB 2.269 33.706 31.700 -0.438 0.000 1.081 199 L N 4.721 125.625 121.223 -0.530 0.000 2.314 199 L HA 0.296 4.636 4.340 -0.001 0.000 0.275 199 L C 0.011 176.627 176.870 -0.424 0.000 1.068 199 L CA -0.447 54.016 54.840 -0.630 0.000 0.894 199 L CB -0.699 40.684 42.059 -1.125 0.000 1.275 199 L HN 0.323 nan 8.230 nan 0.000 0.432 200 H N 3.877 122.842 119.070 -0.175 0.000 2.955 200 H HA 0.181 4.736 4.556 -0.001 0.000 0.290 200 H C -0.485 174.980 175.328 0.227 0.000 1.047 200 H CA -0.213 55.850 56.048 0.026 0.000 1.484 200 H CB 0.383 30.018 29.762 -0.211 0.000 1.501 200 H HN 0.542 nan 8.280 nan 0.000 0.521 201 c N 4.939 123.770 118.600 0.384 0.000 2.417 201 c HA 0.160 4.729 4.570 -0.001 0.000 0.324 201 c C 0.759 174.981 174.090 0.220 0.000 1.240 201 c CA -0.989 55.483 56.329 0.240 0.000 1.632 201 c CB 1.461 43.907 42.510 -0.106 0.000 2.241 201 c HN 0.692 nan 8.230 nan 0.000 0.499 202 L N 4.900 126.165 121.223 0.069 0.000 2.334 202 L HA 0.444 4.783 4.340 -0.001 0.000 0.286 202 L C -0.698 176.099 176.870 -0.120 0.000 1.108 202 L CA 0.686 55.381 54.840 -0.242 0.000 0.875 202 L CB -0.070 41.814 42.059 -0.292 0.000 1.246 202 L HN 0.571 nan 8.230 nan 0.000 0.439 203 V N 4.749 124.618 119.914 -0.075 0.000 2.495 203 V HA 0.351 4.471 4.120 -0.001 0.000 0.298 203 V C 0.690 176.768 176.094 -0.026 0.000 1.031 203 V CA -0.913 61.372 62.300 -0.026 0.000 0.871 203 V CB 1.587 33.439 31.823 0.049 0.000 0.988 203 V HN 0.864 nan 8.190 nan 0.000 0.432 204 N N 3.247 121.932 118.700 -0.025 0.000 2.710 204 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 204 N C 1.076 176.564 175.510 -0.036 0.000 1.059 204 N CA 0.736 53.774 53.050 -0.021 0.000 0.720 204 N CB -0.749 37.737 38.487 -0.002 0.000 0.983 204 N HN 1.486 nan 8.380 nan 0.000 0.544 205 G N -0.768 107.990 108.800 -0.070 0.000 2.162 205 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 205 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 205 G C -0.200 174.632 174.900 -0.114 0.000 0.976 205 G CA 0.640 45.685 45.100 -0.091 0.000 0.655 205 G HN 0.610 nan 8.290 nan 0.000 0.533 206 Q N -0.603 119.134 119.800 -0.106 0.000 2.340 206 Q HA 0.595 4.935 4.340 -0.001 0.000 0.268 206 Q C -0.984 174.988 176.000 -0.047 0.000 1.031 206 Q CA -1.079 54.696 55.803 -0.048 0.000 0.804 206 Q CB 1.146 29.897 28.738 0.022 0.000 1.286 206 Q HN 0.213 nan 8.270 nan 0.000 0.448 207 Y N 1.346 121.734 120.300 0.147 0.000 2.436 207 Y HA 0.424 4.973 4.550 -0.001 0.000 0.343 207 Y C 0.258 176.299 175.900 0.234 0.000 1.008 207 Y CA 0.034 58.274 58.100 0.233 0.000 1.241 207 Y CB 1.134 39.784 38.460 0.317 0.000 1.153 207 Y HN 0.580 nan 8.280 nan 0.000 0.521 208 A N 2.753 125.812 122.820 0.399 0.000 2.355 208 A HA 0.676 4.996 4.320 -0.001 0.000 0.324 208 A C -0.979 176.767 177.584 0.270 0.000 1.117 208 A CA -0.831 51.373 52.037 0.279 0.000 0.785 208 A CB 0.932 20.030 19.000 0.163 0.000 1.254 208 A HN 0.469 nan 8.150 nan 0.000 0.453 209 V N 4.214 124.192 119.914 0.107 0.000 2.287 209 V HA 0.065 4.184 4.120 -0.001 0.000 0.246 209 V C 1.005 177.056 176.094 -0.071 0.000 1.165 209 V CA 0.163 62.457 62.300 -0.011 0.000 1.088 209 V CB -1.171 30.632 31.823 -0.033 0.000 1.242 209 V HN 0.993 nan 8.190 nan 0.000 0.497 210 H N 2.817 121.839 119.070 -0.080 0.000 2.535 210 H HA 0.174 4.729 4.556 -0.001 0.000 0.273 210 H C 1.187 176.452 175.328 -0.104 0.000 0.983 210 H CA 0.851 56.854 56.048 -0.075 0.000 1.238 210 H CB 1.020 30.732 29.762 -0.083 0.000 1.412 210 H HN 0.660 nan 8.280 nan 0.000 0.562 211 G N 0.211 108.954 108.800 -0.095 0.000 2.620 211 G HA2 0.439 4.399 3.960 -0.001 0.000 0.301 211 G HA3 0.439 4.399 3.960 -0.001 0.000 0.301 211 G C -1.301 173.601 174.900 0.003 0.000 1.347 211 G CA -0.366 44.678 45.100 -0.094 0.000 0.971 211 G HN -0.006 nan 8.290 nan 0.000 0.488 212 V N 1.772 121.778 119.914 0.152 0.000 2.284 212 V HA 0.247 4.366 4.120 -0.001 0.000 0.274 212 V C 0.457 176.657 176.094 0.176 0.000 1.023 212 V CA -0.729 61.650 62.300 0.131 0.000 0.808 212 V CB 0.873 32.721 31.823 0.041 0.000 1.035 212 V HN 0.839 nan 8.190 nan 0.000 0.445 213 T N 3.017 117.717 114.554 0.242 0.000 2.542 213 T HA -0.077 4.273 4.350 -0.001 0.000 0.246 213 T C 1.188 175.837 174.700 -0.085 0.000 1.052 213 T CA 1.216 63.317 62.100 0.001 0.000 1.251 213 T CB 0.417 69.303 68.868 0.030 0.000 1.031 213 T HN 0.788 nan 8.240 nan 0.000 0.498 214 S N 2.749 118.327 115.700 -0.203 0.000 2.432 214 S HA 0.463 4.933 4.470 -0.001 0.000 0.203 214 S C 0.182 174.826 174.600 0.075 0.000 0.987 214 S CA -0.189 57.982 58.200 -0.048 0.000 0.908 214 S CB 0.125 63.310 63.200 -0.026 0.000 0.883 214 S HN 0.678 nan 8.310 nan 0.000 0.577 215 F N -0.029 119.823 119.950 -0.164 0.000 2.662 215 F HA 0.734 5.261 4.527 -0.001 0.000 0.312 215 F C 0.041 175.763 175.800 -0.131 0.000 1.113 215 F CA -0.662 57.273 58.000 -0.107 0.000 0.951 215 F CB 1.289 40.254 39.000 -0.059 0.000 1.344 215 F HN 0.089 nan 8.300 nan 0.000 0.462 216 V N -0.303 119.754 119.914 0.239 0.000 5.043 216 V HA 0.566 4.686 4.120 -0.001 0.000 0.147 216 V C 1.102 177.518 176.094 0.537 0.000 0.943 216 V CA -0.160 62.313 62.300 0.290 0.000 1.408 216 V CB 0.145 32.063 31.823 0.158 0.000 2.221 216 V HN 0.833 nan 8.190 nan 0.000 0.440 217 R N -0.496 120.118 120.500 0.190 0.000 2.287 217 R HA 0.499 4.839 4.340 -0.001 0.000 0.197 217 R C 2.093 178.433 176.300 0.066 0.000 0.900 217 R CA 0.313 56.480 56.100 0.112 0.000 1.052 217 R CB 0.129 30.482 30.300 0.089 0.000 1.117 217 R HN 0.471 nan 8.270 nan 0.000 0.568 218 L N 0.155 121.404 121.223 0.044 0.000 2.376 218 L HA 0.109 4.449 4.340 -0.001 0.000 0.219 218 L C 0.893 177.775 176.870 0.020 0.000 1.133 218 L CA 0.551 55.399 54.840 0.013 0.000 0.816 218 L CB -0.083 41.962 42.059 -0.024 0.000 0.933 218 L HN 0.318 nan 8.230 nan 0.000 0.449 219 G N -2.509 106.317 108.800 0.043 0.000 2.369 219 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.307 219 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.307 219 G C -0.630 174.306 174.900 0.061 0.000 1.327 219 G CA -0.525 44.601 45.100 0.044 0.000 0.963 219 G HN -0.190 nan 8.290 nan 0.000 0.590 220 c N 0.333 118.965 118.600 0.054 0.000 2.509 220 c HA 0.542 5.112 4.570 -0.001 0.000 0.301 220 c C 0.625 174.744 174.090 0.047 0.000 1.317 220 c CA 0.536 56.900 56.329 0.059 0.000 1.667 220 c CB -2.366 40.175 42.510 0.051 0.000 1.717 220 c HN 1.264 nan 8.230 nan 0.000 0.595 221 V N -0.317 119.589 119.914 -0.013 0.000 2.565 221 V HA -0.054 4.066 4.120 -0.001 0.000 0.337 221 V C 0.067 176.104 176.094 -0.094 0.000 1.654 221 V CA -0.570 61.696 62.300 -0.057 0.000 1.372 221 V CB -1.047 30.728 31.823 -0.079 0.000 1.853 221 V HN 0.355 nan 8.190 nan 0.000 0.512 222 T N 6.403 120.897 114.554 -0.101 0.000 2.750 222 T HA 0.239 4.588 4.350 -0.001 0.000 0.277 222 T C 1.050 175.606 174.700 -0.240 0.000 0.996 222 T CA 1.191 63.211 62.100 -0.134 0.000 1.195 222 T CB -0.128 68.673 68.868 -0.112 0.000 0.963 222 T HN 0.895 nan 8.240 nan 0.000 0.516 223 R N 0.261 120.579 120.500 -0.303 0.000 3.919 223 R HA -0.119 4.221 4.340 -0.001 0.000 0.412 223 R C -0.320 175.685 176.300 -0.491 0.000 1.102 223 R CA 0.758 56.494 56.100 -0.606 0.000 1.082 223 R CB -0.720 29.045 30.300 -0.892 0.000 1.671 223 R HN 0.390 nan 8.270 nan 0.000 0.540 224 K N 0.860 121.081 120.400 -0.298 0.000 2.602 224 K HA 0.273 4.592 4.320 -0.001 0.000 0.201 224 K C -2.436 174.268 176.600 0.173 0.000 1.070 224 K CA -1.621 54.486 56.287 -0.301 0.000 1.026 224 K CB 1.366 33.620 32.500 -0.409 0.000 1.534 224 K HN 0.089 nan 8.250 nan 0.000 0.560 225 P HA 0.048 nan 4.420 nan 0.000 0.272 225 P C -0.323 177.115 177.300 0.229 0.000 1.223 225 P CA -0.168 63.105 63.100 0.288 0.000 0.784 225 P CB 0.477 32.347 31.700 0.283 0.000 0.923 226 T N 1.484 116.043 114.554 0.007 0.000 2.829 226 T HA 0.130 4.480 4.350 -0.001 0.000 0.293 226 T C 0.407 174.710 174.700 -0.661 0.000 0.970 226 T CA -0.018 61.884 62.100 -0.329 0.000 1.168 226 T CB -0.301 68.334 68.868 -0.389 0.000 0.911 226 T HN 0.097 nan 8.240 nan 0.000 0.535 227 V N 5.603 124.983 119.914 -0.891 0.000 2.406 227 V HA 0.408 4.528 4.120 -0.001 0.000 0.272 227 V C -0.185 175.353 176.094 -0.927 0.000 1.043 227 V CA -0.624 61.094 62.300 -0.969 0.000 0.915 227 V CB -0.116 30.770 31.823 -1.561 0.000 0.988 227 V HN 0.678 nan 8.190 nan 0.000 0.466 228 F N 1.435 121.210 119.950 -0.292 0.000 2.470 228 F HA 0.476 5.002 4.527 -0.001 0.000 0.329 228 F C 0.963 176.688 175.800 -0.126 0.000 1.072 228 F CA -0.726 57.169 58.000 -0.175 0.000 0.989 228 F CB 1.405 40.337 39.000 -0.113 0.000 1.193 228 F HN 0.274 nan 8.300 nan 0.000 0.481 229 T N 2.176 116.797 114.554 0.112 0.000 2.739 229 T HA 0.146 4.496 4.350 -0.001 0.000 0.298 229 T C 0.427 175.213 174.700 0.144 0.000 0.929 229 T CA -0.547 61.602 62.100 0.083 0.000 1.014 229 T CB -0.058 68.804 68.868 -0.010 0.000 0.914 229 T HN 0.418 nan 8.240 nan 0.000 0.509 230 R N 4.031 124.622 120.500 0.153 0.000 2.710 230 R HA 0.033 4.372 4.340 -0.001 0.000 0.301 230 R C 1.182 177.594 176.300 0.186 0.000 1.331 230 R CA -0.215 55.961 56.100 0.127 0.000 0.996 230 R CB -0.605 29.723 30.300 0.047 0.000 1.075 230 R HN 0.525 nan 8.270 nan 0.000 0.500 231 V N 2.134 122.144 119.914 0.161 0.000 2.428 231 V HA -0.370 3.749 4.120 -0.001 0.000 0.255 231 V C 2.241 178.417 176.094 0.136 0.000 1.080 231 V CA 2.369 64.769 62.300 0.167 0.000 1.083 231 V CB -0.583 31.270 31.823 0.049 0.000 0.665 231 V HN 0.847 nan 8.190 nan 0.000 0.461 232 S N 0.280 116.008 115.700 0.047 0.000 2.515 232 S HA 0.056 4.525 4.470 -0.001 0.000 0.231 232 S C 1.834 176.422 174.600 -0.020 0.000 0.987 232 S CA 0.942 59.143 58.200 0.001 0.000 0.936 232 S CB -0.155 63.042 63.200 -0.005 0.000 0.766 232 S HN 0.612 nan 8.310 nan 0.000 0.528 233 A N 0.007 122.784 122.820 -0.072 0.000 2.081 233 A HA 0.331 4.650 4.320 -0.001 0.000 0.214 233 A C 1.384 178.756 177.584 -0.354 0.000 1.158 233 A CA 0.330 52.194 52.037 -0.289 0.000 0.724 233 A CB -0.478 18.195 19.000 -0.545 0.000 0.826 233 A HN 0.651 nan 8.150 nan 0.000 0.463 234 Y N -0.925 119.430 120.300 0.092 0.000 2.467 234 Y HA 0.204 4.753 4.550 -0.001 0.000 0.250 234 Y C 1.739 177.776 175.900 0.230 0.000 1.155 234 Y CA -0.729 57.490 58.100 0.200 0.000 1.249 234 Y CB 0.261 38.861 38.460 0.233 0.000 1.146 234 Y HN 0.107 nan 8.280 nan 0.000 0.524 235 I N -0.151 120.551 120.570 0.219 0.000 2.181 235 I HA -0.426 3.743 4.170 -0.001 0.000 0.247 235 I C 2.555 178.737 176.117 0.109 0.000 1.081 235 I CA 1.858 63.235 61.300 0.129 0.000 1.340 235 I CB -1.333 36.700 38.000 0.054 0.000 1.036 235 I HN 0.252 nan 8.210 nan 0.000 0.417 236 S N -0.279 115.497 115.700 0.127 0.000 2.356 236 S HA -0.253 4.217 4.470 -0.001 0.000 0.223 236 S C 1.929 176.602 174.600 0.121 0.000 1.032 236 S CA 1.478 59.738 58.200 0.099 0.000 1.005 236 S CB -0.538 62.724 63.200 0.105 0.000 0.867 236 S HN 0.556 nan 8.310 nan 0.000 0.449 237 W N 1.740 123.072 121.300 0.053 0.000 2.381 237 W HA 0.093 4.752 4.660 -0.001 0.000 0.301 237 W C 1.753 178.260 176.519 -0.020 0.000 1.205 237 W CA 1.157 58.526 57.345 0.039 0.000 1.285 237 W CB -0.392 29.170 29.460 0.169 0.000 1.133 237 W HN 0.297 nan 8.180 nan 0.000 0.521 238 I N 0.786 121.342 120.570 -0.023 0.000 2.361 238 I HA -0.323 3.847 4.170 -0.001 0.000 0.251 238 I C 1.787 177.673 176.117 -0.385 0.000 1.133 238 I CA 1.780 62.914 61.300 -0.277 0.000 1.413 238 I CB -0.670 37.323 38.000 -0.011 0.000 1.073 238 I HN 0.123 nan 8.210 nan 0.000 0.424 239 N N 0.554 119.112 118.700 -0.236 0.000 2.250 239 N HA -0.093 4.647 4.740 -0.001 0.000 0.181 239 N C 1.520 176.868 175.510 -0.271 0.000 1.017 239 N CA 0.912 53.825 53.050 -0.227 0.000 0.866 239 N CB -0.075 38.339 38.487 -0.121 0.000 0.985 239 N HN 0.358 nan 8.380 nan 0.000 0.429 240 N N 0.104 118.644 118.700 -0.267 0.000 2.188 240 N HA -0.082 4.658 4.740 -0.001 0.000 0.184 240 N C 1.503 176.806 175.510 -0.345 0.000 1.018 240 N CA 0.611 53.512 53.050 -0.249 0.000 0.858 240 N CB 0.183 38.562 38.487 -0.181 0.000 0.989 240 N HN -0.024 nan 8.380 nan 0.000 0.426 241 V N 1.197 120.776 119.914 -0.558 0.000 2.453 241 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 241 V C 1.931 177.665 176.094 -0.600 0.000 1.048 241 V CA 1.238 63.166 62.300 -0.619 0.000 1.049 241 V CB -0.286 30.957 31.823 -0.966 0.000 0.672 241 V HN 0.321 nan 8.190 nan 0.000 0.457 242 I N 0.221 120.343 120.570 -0.746 0.000 2.761 242 I HA -0.096 4.074 4.170 -0.001 0.000 0.261 242 I C 2.386 178.268 176.117 -0.392 0.000 1.198 242 I CA 1.158 61.933 61.300 -0.876 0.000 1.482 242 I CB -0.295 37.124 38.000 -0.968 0.000 1.100 242 I HN 0.289 nan 8.210 nan 0.000 0.445 243 A N 0.162 122.809 122.820 -0.288 0.000 2.081 243 A HA -0.047 4.273 4.320 -0.001 0.000 0.214 243 A C 2.195 179.719 177.584 -0.099 0.000 1.158 243 A CA 1.030 52.974 52.037 -0.154 0.000 0.724 243 A CB -0.259 18.659 19.000 -0.136 0.000 0.826 243 A HN 0.434 nan 8.150 nan 0.000 0.463 244 S N -0.615 115.013 115.700 -0.119 0.000 2.556 244 S HA 0.198 4.668 4.470 -0.001 0.000 0.216 244 S C 0.469 175.061 174.600 -0.013 0.000 0.970 244 S CA -0.516 57.645 58.200 -0.065 0.000 0.912 244 S CB -0.114 63.036 63.200 -0.083 0.000 0.790 244 S HN 0.439 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.709 118.700 0.014 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.141 53.050 0.152 0.000 0.885 245 N CB 0.000 38.704 38.487 0.362 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667