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 1nes_1_E 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 0.000 176.117 176.094 0.038 0.000 1.182 16 V CA 0.000 62.321 62.300 0.035 0.000 1.235 16 V CB 0.000 31.830 31.823 0.011 0.000 1.184 17 V N 3.262 123.201 119.914 0.041 0.000 2.546 17 V HA 0.691 4.810 4.120 -0.001 0.000 0.284 17 V C 1.373 177.490 176.094 0.039 0.000 1.050 17 V CA 0.921 63.245 62.300 0.039 0.000 0.981 17 V CB 1.142 32.987 31.823 0.037 0.000 0.990 17 V HN 1.632 nan 8.190 nan 0.000 0.474 18 G N 3.450 112.274 108.800 0.039 0.000 2.198 18 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.260 18 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.260 18 G C 0.520 175.452 174.900 0.054 0.000 1.025 18 G CA 0.128 45.254 45.100 0.044 0.000 0.769 18 G HN 1.328 nan 8.290 nan 0.000 0.507 19 G N -0.971 107.860 108.800 0.051 0.000 2.563 19 G HA2 0.781 4.740 3.960 -0.001 0.000 0.283 19 G HA3 0.781 4.740 3.960 -0.001 0.000 0.283 19 G C 0.337 175.277 174.900 0.067 0.000 1.309 19 G CA 0.648 45.785 45.100 0.062 0.000 1.022 19 G HN 1.396 nan 8.290 nan 0.000 0.501 20 T N -2.546 112.056 114.554 0.081 0.000 2.907 20 T HA 0.520 4.870 4.350 -0.001 0.000 0.292 20 T C -0.297 174.444 174.700 0.068 0.000 1.043 20 T CA -0.731 61.414 62.100 0.075 0.000 1.003 20 T CB 2.209 71.133 68.868 0.094 0.000 1.084 20 T HN 0.585 nan 8.240 nan 0.000 0.483 21 E N 0.806 121.044 120.200 0.063 0.000 2.465 21 E HA 0.384 4.734 4.350 -0.001 0.000 0.260 21 E C 0.235 176.902 176.600 0.111 0.000 0.980 21 E CA -0.520 55.925 56.400 0.075 0.000 0.927 21 E CB 0.384 30.140 29.700 0.092 0.000 0.934 21 E HN 0.856 nan 8.360 nan 0.000 0.459 22 A N 4.559 127.467 122.820 0.147 0.000 2.351 22 A HA 0.123 4.443 4.320 -0.001 0.000 0.257 22 A C -0.022 177.654 177.584 0.153 0.000 1.087 22 A CA -0.354 51.794 52.037 0.185 0.000 0.798 22 A CB 0.541 19.713 19.000 0.287 0.000 1.033 22 A HN 0.766 nan 8.150 nan 0.000 0.488 23 Q N 0.144 119.948 119.800 0.007 0.000 2.421 23 Q HA 0.095 4.435 4.340 -0.001 0.000 0.255 23 Q C 0.878 176.792 176.000 -0.143 0.000 1.013 23 Q CA -0.173 55.577 55.803 -0.087 0.000 0.895 23 Q CB 0.685 29.335 28.738 -0.145 0.000 1.271 23 Q HN 0.726 nan 8.270 nan 0.000 0.460 24 R N 1.224 121.564 120.500 -0.267 0.000 2.159 24 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 24 R C 0.934 177.220 176.300 -0.023 0.000 1.131 24 R CA 1.465 57.398 56.100 -0.277 0.000 0.982 24 R CB -0.040 30.186 30.300 -0.124 0.000 0.868 24 R HN 0.640 nan 8.270 nan 0.000 0.453 25 N N -0.883 117.758 118.700 -0.097 0.000 2.234 25 N HA 0.067 4.807 4.740 -0.001 0.000 0.227 25 N C 0.431 175.776 175.510 -0.274 0.000 1.151 25 N CA -0.079 52.878 53.050 -0.154 0.000 0.865 25 N CB 0.663 39.006 38.487 -0.240 0.000 1.066 25 N HN -0.154 nan 8.380 nan 0.000 0.515 26 S N -0.184 115.300 115.700 -0.360 0.000 2.357 26 S HA 0.002 4.472 4.470 -0.001 0.000 0.221 26 S C -0.173 173.828 174.600 -0.999 0.000 1.031 26 S CA 0.782 58.505 58.200 -0.796 0.000 0.982 26 S CB -0.214 62.349 63.200 -1.061 0.000 0.853 26 S HN 0.612 nan 8.310 nan 0.000 0.458 27 W N 1.897 123.091 121.300 -0.178 0.000 1.986 27 W HA 0.402 5.061 4.660 -0.001 0.000 0.287 27 W C -2.356 174.147 176.519 -0.027 0.000 0.866 27 W CA -1.650 55.590 57.345 -0.174 0.000 2.056 27 W CB 0.430 29.758 29.460 -0.220 0.000 2.290 27 W HN 0.119 nan 8.180 nan 0.000 0.396 28 P HA -0.107 nan 4.420 nan 0.000 0.242 28 P C 1.516 178.910 177.300 0.157 0.000 1.197 28 P CA 1.164 64.337 63.100 0.121 0.000 0.765 28 P CB 0.241 31.959 31.700 0.031 0.000 0.936 29 S N -1.859 113.960 115.700 0.199 0.000 2.527 29 S HA -0.032 4.438 4.470 -0.001 0.000 0.222 29 S C 1.138 175.868 174.600 0.217 0.000 0.985 29 S CA -0.154 58.166 58.200 0.201 0.000 0.921 29 S CB -0.780 62.547 63.200 0.212 0.000 0.772 29 S HN 0.030 nan 8.310 nan 0.000 0.529 30 Q N 1.928 121.882 119.800 0.256 0.000 2.274 30 Q HA 0.443 4.782 4.340 -0.001 0.000 0.280 30 Q C -0.380 175.791 176.000 0.285 0.000 1.047 30 Q CA -0.121 55.830 55.803 0.247 0.000 0.907 30 Q CB 0.305 29.160 28.738 0.196 0.000 1.171 30 Q HN 0.639 nan 8.270 nan 0.000 0.381 31 I N -0.096 120.644 120.570 0.284 0.000 2.910 31 I HA 0.680 4.849 4.170 -0.001 0.000 0.310 31 I C -0.652 175.692 176.117 0.378 0.000 1.043 31 I CA -0.766 60.698 61.300 0.274 0.000 1.053 31 I CB 2.297 40.383 38.000 0.143 0.000 1.242 31 I HN 0.432 nan 8.210 nan 0.000 0.452 32 S N 3.340 119.155 115.700 0.192 0.000 2.429 32 S HA 0.618 5.087 4.470 -0.001 0.000 0.302 32 S C -0.751 173.849 174.600 -0.001 0.000 1.115 32 S CA -0.561 57.698 58.200 0.097 0.000 1.095 32 S CB 0.456 63.517 63.200 -0.231 0.000 0.987 32 S HN 0.708 nan 8.310 nan 0.000 0.474 33 L N 6.221 127.411 121.223 -0.055 0.000 2.268 33 L HA 0.454 4.793 4.340 -0.001 0.000 0.289 33 L C -0.274 176.543 176.870 -0.088 0.000 1.064 33 L CA 0.444 55.240 54.840 -0.074 0.000 0.824 33 L CB 0.643 42.668 42.059 -0.056 0.000 1.202 33 L HN 0.721 nan 8.230 nan 0.000 0.433 34 Q N 4.181 123.982 119.800 0.002 0.000 2.306 34 Q HA 0.450 4.789 4.340 -0.001 0.000 0.265 34 Q C -1.276 174.925 176.000 0.336 0.000 1.022 34 Q CA -0.728 55.144 55.803 0.114 0.000 0.853 34 Q CB 2.326 31.102 28.738 0.063 0.000 1.327 34 Q HN 0.653 nan 8.270 nan 0.000 0.449 35 Y N -1.910 118.548 120.300 0.263 0.000 2.968 35 Y HA 0.419 4.968 4.550 -0.002 0.000 0.316 35 Y C 0.912 176.920 175.900 0.181 0.000 1.359 35 Y CA -1.120 57.144 58.100 0.273 0.000 1.107 35 Y CB -0.126 38.393 38.460 0.099 0.000 1.374 35 Y HN 0.557 nan 8.280 nan 0.000 0.621 36 S N -0.394 115.192 115.700 -0.189 0.000 2.872 36 S HA 0.093 4.563 4.470 -0.001 0.000 0.240 36 S C 0.400 174.855 174.600 -0.243 0.000 0.983 36 S CA 0.363 58.437 58.200 -0.210 0.000 1.012 36 S CB -1.208 61.917 63.200 -0.126 0.000 0.797 36 S HN 0.637 nan 8.310 nan 0.000 0.540 37 S N -0.303 115.219 115.700 -0.296 0.000 2.715 37 S HA 0.754 5.224 4.470 -0.001 0.000 0.307 37 S C -1.836 172.522 174.600 -0.403 0.000 1.119 37 S CA -1.026 57.027 58.200 -0.245 0.000 0.937 37 S CB 0.840 63.964 63.200 -0.127 0.000 1.150 37 S HN 0.568 nan 8.310 nan 0.000 0.521 38 W N 1.121 122.329 121.300 -0.153 0.000 2.600 38 W HA 0.717 5.378 4.660 0.001 0.000 0.325 38 W C -0.217 176.173 176.519 -0.215 0.000 1.034 38 W CA -0.569 56.657 57.345 -0.198 0.000 1.226 38 W CB 1.679 31.069 29.460 -0.117 0.000 1.379 38 W HN 0.781 nan 8.180 nan 0.000 0.466 39 A N 1.980 124.718 122.820 -0.136 0.000 2.340 39 A HA 0.491 4.810 4.320 -0.001 0.000 0.331 39 A C -1.211 176.403 177.584 0.050 0.000 1.140 39 A CA -0.799 51.190 52.037 -0.081 0.000 0.801 39 A CB 0.563 19.450 19.000 -0.189 0.000 1.234 39 A HN 0.747 nan 8.150 nan 0.000 0.469 40 H N 0.436 119.518 119.070 0.020 0.000 2.928 40 H HA 0.295 4.851 4.556 -0.001 0.000 0.338 40 H C 1.034 176.471 175.328 0.182 0.000 1.047 40 H CA 1.766 57.843 56.048 0.048 0.000 1.435 40 H CB 1.071 30.801 29.762 -0.054 0.000 1.428 40 H HN 0.627 nan 8.280 nan 0.000 0.590 41 T N 2.752 117.145 114.554 -0.268 0.000 3.058 41 T HA 0.236 4.586 4.350 -0.001 0.000 0.247 41 T C -0.202 174.361 174.700 -0.228 0.000 0.987 41 T CA 0.570 62.619 62.100 -0.084 0.000 1.062 41 T CB 0.183 69.071 68.868 0.033 0.000 1.048 41 T HN 0.601 nan 8.240 nan 0.000 0.468 42 c N 0.231 118.547 118.600 -0.474 0.000 3.291 42 c HA 0.830 5.399 4.570 -0.001 0.000 0.316 42 c C 0.855 174.904 174.090 -0.068 0.000 1.391 42 c CA -0.987 55.238 56.329 -0.173 0.000 1.394 42 c CB 1.255 43.688 42.510 -0.129 0.000 1.744 42 c HN 0.598 nan 8.230 nan 0.000 0.461 43 G N -0.303 108.584 108.800 0.145 0.000 2.568 43 G HA2 0.790 4.749 3.960 -0.001 0.000 0.293 43 G HA3 0.790 4.749 3.960 -0.001 0.000 0.293 43 G C -0.299 174.667 174.900 0.109 0.000 1.347 43 G CA 0.167 45.405 45.100 0.231 0.000 1.039 43 G HN 1.405 nan 8.290 nan 0.000 0.523 44 G N -2.440 106.439 108.800 0.131 0.000 2.506 44 G HA2 0.533 4.493 3.960 -0.001 0.000 0.292 44 G HA3 0.533 4.493 3.960 -0.001 0.000 0.292 44 G C -1.371 173.591 174.900 0.104 0.000 1.425 44 G CA -0.382 44.769 45.100 0.086 0.000 0.788 44 G HN 0.688 nan 8.290 nan 0.000 0.490 45 T N 0.645 115.252 114.554 0.089 0.000 2.824 45 T HA 0.445 4.794 4.350 -0.001 0.000 0.282 45 T C -0.488 174.278 174.700 0.109 0.000 0.993 45 T CA -0.408 61.753 62.100 0.102 0.000 0.967 45 T CB 1.751 70.664 68.868 0.075 0.000 0.960 45 T HN 0.542 nan 8.240 nan 0.000 0.441 46 L N 5.393 126.687 121.223 0.118 0.000 2.530 46 L HA 0.315 4.654 4.340 -0.001 0.000 0.273 46 L C 0.985 177.923 176.870 0.114 0.000 1.141 46 L CA 0.304 55.212 54.840 0.113 0.000 0.905 46 L CB -0.359 41.763 42.059 0.105 0.000 1.202 46 L HN 0.766 nan 8.230 nan 0.000 0.473 47 I N 0.657 121.302 120.570 0.125 0.000 4.035 47 I HA 0.405 4.574 4.170 -0.001 0.000 0.321 47 I C 0.595 176.778 176.117 0.110 0.000 1.289 47 I CA -0.189 61.174 61.300 0.106 0.000 1.236 47 I CB 0.140 38.191 38.000 0.084 0.000 1.076 47 I HN 0.466 nan 8.210 nan 0.000 0.418 48 R N 0.565 121.160 120.500 0.158 0.000 2.831 48 R HA 0.389 4.729 4.340 -0.001 0.000 0.266 48 R C 0.350 176.733 176.300 0.137 0.000 1.051 48 R CA -0.556 55.640 56.100 0.160 0.000 0.943 48 R CB 0.875 31.349 30.300 0.290 0.000 1.228 48 R HN 0.016 nan 8.270 nan 0.000 0.467 49 Q N 0.284 120.146 119.800 0.103 0.000 2.364 49 Q HA -0.108 4.232 4.340 -0.001 0.000 0.209 49 Q C -0.077 175.941 176.000 0.029 0.000 0.977 49 Q CA 1.754 57.593 55.803 0.061 0.000 0.885 49 Q CB -0.027 28.737 28.738 0.043 0.000 0.941 49 Q HN 0.595 nan 8.270 nan 0.000 0.464 50 N N -2.415 116.301 118.700 0.027 0.000 2.307 50 N HA 0.156 4.895 4.740 -0.001 0.000 0.248 50 N C -1.279 174.061 175.510 -0.285 0.000 1.322 50 N CA -0.462 52.514 53.050 -0.125 0.000 0.861 50 N CB 0.487 38.861 38.487 -0.189 0.000 1.303 50 N HN 0.002 nan 8.380 nan 0.000 0.498 51 W N 1.109 122.405 121.300 -0.005 0.000 2.900 51 W HA 0.563 5.222 4.660 -0.001 0.000 0.336 51 W C -1.008 175.513 176.519 0.003 0.000 1.064 51 W CA -0.728 56.611 57.345 -0.010 0.000 1.237 51 W CB 1.784 31.231 29.460 -0.022 0.000 1.391 51 W HN -0.279 nan 8.180 nan 0.000 0.468 52 V N 5.117 125.169 119.914 0.229 0.000 2.459 52 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 52 V C -0.023 176.174 176.094 0.171 0.000 1.029 52 V CA -1.055 61.339 62.300 0.157 0.000 0.874 52 V CB 1.673 33.546 31.823 0.084 0.000 0.985 52 V HN 0.601 nan 8.190 nan 0.000 0.438 53 M N 4.471 124.149 119.600 0.129 0.000 2.300 53 M HA 0.637 5.116 4.480 -0.001 0.000 0.348 53 M C -0.411 175.924 176.300 0.059 0.000 1.151 53 M CA 0.392 55.753 55.300 0.102 0.000 1.046 53 M CB 1.590 34.244 32.600 0.090 0.000 1.647 53 M HN 0.809 nan 8.290 nan 0.000 0.451 54 T N 2.482 117.051 114.554 0.024 0.000 2.645 54 T HA 0.754 5.103 4.350 -0.001 0.000 0.300 54 T C -1.680 172.959 174.700 -0.102 0.000 1.210 54 T CA -0.402 61.679 62.100 -0.032 0.000 1.034 54 T CB 1.395 70.242 68.868 -0.036 0.000 1.537 54 T HN 0.828 nan 8.240 nan 0.000 0.492 55 A N 0.663 123.364 122.820 -0.198 0.000 2.331 55 A HA 0.719 5.039 4.320 -0.001 0.000 0.283 55 A C 1.526 178.856 177.584 -0.423 0.000 1.142 55 A CA 0.300 52.139 52.037 -0.329 0.000 0.812 55 A CB 0.266 19.022 19.000 -0.406 0.000 1.074 55 A HN 1.213 nan 8.150 nan 0.000 0.497 56 A N 1.421 123.890 122.820 -0.585 0.000 1.908 56 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 56 A C 1.821 179.009 177.584 -0.660 0.000 1.181 56 A CA 1.952 53.518 52.037 -0.785 0.000 0.627 56 A CB -1.121 16.980 19.000 -1.499 0.000 0.818 56 A HN 1.122 nan 8.150 nan 0.000 0.445 57 H N -1.826 116.854 119.070 -0.651 0.000 2.545 57 H HA -0.067 4.488 4.556 -0.001 0.000 0.282 57 H C 1.783 177.077 175.328 -0.056 0.000 1.020 57 H CA 1.300 57.279 56.048 -0.116 0.000 1.243 57 H CB -0.695 29.105 29.762 0.062 0.000 1.377 57 H HN 0.440 nan 8.280 nan 0.000 0.581 58 c N 1.343 119.700 118.600 -0.405 0.000 2.464 58 c HA 0.007 4.576 4.570 -0.001 0.000 0.278 58 c C 2.389 176.408 174.090 -0.117 0.000 1.375 58 c CA 0.748 56.915 56.329 -0.270 0.000 1.761 58 c CB -0.468 41.858 42.510 -0.307 0.000 1.944 58 c HN 0.687 nan 8.230 nan 0.000 0.509 59 V N -3.216 116.642 119.914 -0.093 0.000 3.085 59 V HA 0.294 4.413 4.120 -0.001 0.000 0.345 59 V C 0.939 177.049 176.094 0.027 0.000 1.397 59 V CA 0.434 62.717 62.300 -0.028 0.000 1.165 59 V CB -0.543 31.267 31.823 -0.022 0.000 1.153 59 V HN 0.163 nan 8.190 nan 0.000 0.495 60 D N 1.474 121.916 120.400 0.070 0.000 2.178 60 D HA -0.025 4.615 4.640 -0.001 0.000 0.201 60 D C 1.185 177.547 176.300 0.104 0.000 0.980 60 D CA 0.959 55.052 54.000 0.155 0.000 0.842 60 D CB 0.218 41.155 40.800 0.229 0.000 0.948 60 D HN 0.390 nan 8.370 nan 0.000 0.472 61 R N 1.231 121.765 120.500 0.056 0.000 2.500 61 R HA 0.166 4.505 4.340 -0.001 0.000 0.275 61 R C 0.216 176.532 176.300 0.027 0.000 1.051 61 R CA -0.234 55.883 56.100 0.028 0.000 1.088 61 R CB 0.567 30.857 30.300 -0.017 0.000 1.063 61 R HN 0.008 nan 8.270 nan 0.000 0.511 62 E N 3.236 123.451 120.200 0.025 0.000 1.892 62 E HA 0.195 4.544 4.350 -0.001 0.000 0.271 62 E C -0.103 176.515 176.600 0.030 0.000 1.146 62 E CA -0.018 56.401 56.400 0.030 0.000 1.096 62 E CB -0.051 29.666 29.700 0.028 0.000 1.155 62 E HN 0.293 nan 8.360 nan 0.000 0.458 63 L N 0.275 121.523 121.223 0.042 0.000 2.279 63 L HA 0.468 4.808 4.340 -0.001 0.000 0.262 63 L C 0.688 177.622 176.870 0.106 0.000 1.019 63 L CA -0.882 54.005 54.840 0.077 0.000 0.823 63 L CB 1.909 44.011 42.059 0.071 0.000 1.358 63 L HN 0.062 nan 8.230 nan 0.000 0.432 64 T N 0.326 114.960 114.554 0.133 0.000 2.849 64 T HA 0.727 5.077 4.350 -0.001 0.000 0.276 64 T C -0.551 174.331 174.700 0.305 0.000 0.971 64 T CA -0.632 61.567 62.100 0.166 0.000 0.949 64 T CB 1.307 70.241 68.868 0.110 0.000 1.093 64 T HN 0.737 nan 8.240 nan 0.000 0.545 65 R N -1.608 118.915 120.500 0.038 0.000 3.112 65 R HA 0.488 4.827 4.340 -0.001 0.000 0.271 65 R C -2.547 173.664 176.300 -0.148 0.000 1.008 65 R CA -0.831 55.142 56.100 -0.212 0.000 0.903 65 R CB 0.338 30.223 30.300 -0.692 0.000 1.267 65 R HN 0.393 nan 8.270 nan 0.000 0.514 66 V N 2.360 122.194 119.914 -0.135 0.000 2.435 66 V HA 0.464 4.584 4.120 -0.001 0.000 0.290 66 V C -0.348 175.666 176.094 -0.133 0.000 1.030 66 V CA -0.664 61.577 62.300 -0.098 0.000 0.881 66 V CB 1.804 33.593 31.823 -0.057 0.000 0.983 66 V HN 0.529 nan 8.190 nan 0.000 0.445 67 V N 6.004 125.832 119.914 -0.144 0.000 2.328 67 V HA 0.448 4.568 4.120 -0.001 0.000 0.278 67 V C 0.043 176.057 176.094 -0.134 0.000 1.021 67 V CA -0.630 61.526 62.300 -0.240 0.000 0.838 67 V CB 1.424 33.043 31.823 -0.340 0.000 0.999 67 V HN 0.717 nan 8.190 nan 0.000 0.447 68 V N 2.187 122.023 119.914 -0.130 0.000 2.716 68 V HA 0.963 5.083 4.120 -0.001 0.000 0.304 68 V C 1.029 177.099 176.094 -0.039 0.000 1.053 68 V CA 0.335 62.617 62.300 -0.030 0.000 0.984 68 V CB 1.016 32.840 31.823 0.001 0.000 1.021 68 V HN 1.571 nan 8.190 nan 0.000 0.467 69 G N 1.877 110.720 108.800 0.072 0.000 2.160 69 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.251 69 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.251 69 G C -0.062 174.880 174.900 0.071 0.000 1.008 69 G CA 0.564 45.715 45.100 0.086 0.000 0.724 69 G HN 1.423 nan 8.290 nan 0.000 0.514 70 E N -0.881 119.409 120.200 0.150 0.000 2.249 70 E HA 0.660 5.010 4.350 -0.001 0.000 0.280 70 E C 0.786 177.658 176.600 0.453 0.000 1.016 70 E CA -0.655 55.844 56.400 0.165 0.000 0.830 70 E CB 0.831 30.540 29.700 0.016 0.000 1.081 70 E HN 0.399 nan 8.360 nan 0.000 0.395 71 H N 2.839 122.073 119.070 0.274 0.000 2.258 71 H HA 0.337 4.893 4.556 -0.001 0.000 0.250 71 H C -0.396 175.174 175.328 0.403 0.000 0.908 71 H CA 0.092 56.341 56.048 0.335 0.000 1.096 71 H CB 0.539 30.398 29.762 0.162 0.000 1.422 71 H HN 0.394 nan 8.280 nan 0.000 0.469 72 N N 1.384 120.160 118.700 0.126 0.000 2.469 72 N HA 0.089 4.829 4.740 -0.001 0.000 0.253 72 N C 0.715 176.225 175.510 0.001 0.000 0.970 72 N CA -0.047 53.036 53.050 0.056 0.000 0.940 72 N CB 1.140 39.667 38.487 0.066 0.000 1.128 72 N HN 0.361 nan 8.380 nan 0.000 0.503 73 L N 3.280 124.446 121.223 -0.095 0.000 2.127 73 L HA -0.171 4.169 4.340 -0.001 0.000 0.211 73 L C 1.038 177.861 176.870 -0.079 0.000 1.089 73 L CA 1.410 56.118 54.840 -0.219 0.000 0.757 73 L CB -0.156 41.709 42.059 -0.324 0.000 0.899 73 L HN 0.540 nan 8.230 nan 0.000 0.434 74 N N -1.690 116.993 118.700 -0.028 0.000 2.280 74 N HA 0.061 4.801 4.740 -0.001 0.000 0.192 74 N C -0.044 175.475 175.510 0.016 0.000 1.109 74 N CA 0.109 53.158 53.050 -0.001 0.000 0.855 74 N CB 0.451 38.941 38.487 0.006 0.000 0.974 74 N HN 0.327 nan 8.380 nan 0.000 0.482 75 Q N 0.015 119.829 119.800 0.024 0.000 2.421 75 Q HA 0.260 4.599 4.340 -0.001 0.000 0.280 75 Q C -1.405 174.620 176.000 0.042 0.000 1.085 75 Q CA -0.909 54.914 55.803 0.034 0.000 0.807 75 Q CB 2.039 30.802 28.738 0.041 0.000 1.405 75 Q HN 0.067 nan 8.270 nan 0.000 0.419 76 N N 0.314 119.038 118.700 0.041 0.000 2.470 76 N HA 0.051 4.790 4.740 -0.001 0.000 0.268 76 N C -0.064 175.463 175.510 0.028 0.000 1.136 76 N CA 0.407 53.483 53.050 0.043 0.000 0.961 76 N CB 0.603 39.114 38.487 0.039 0.000 1.067 76 N HN 0.493 nan 8.380 nan 0.000 0.468 77 N N 2.359 121.068 118.700 0.015 0.000 2.376 77 N HA 0.122 4.862 4.740 -0.001 0.000 0.177 77 N C 0.876 176.344 175.510 -0.070 0.000 1.024 77 N CA 0.670 53.711 53.050 -0.016 0.000 0.893 77 N CB 0.245 38.724 38.487 -0.013 0.000 0.980 77 N HN 0.778 nan 8.380 nan 0.000 0.439 78 G N -0.148 108.618 108.800 -0.058 0.000 2.159 78 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.256 78 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.256 78 G C 0.844 175.662 174.900 -0.138 0.000 0.977 78 G CA 1.036 46.091 45.100 -0.075 0.000 0.652 78 G HN 0.485 nan 8.290 nan 0.000 0.531 79 T N -2.603 111.839 114.554 -0.188 0.000 3.041 79 T HA 0.458 4.808 4.350 -0.001 0.000 0.276 79 T C 0.437 175.045 174.700 -0.153 0.000 0.948 79 T CA 0.605 62.553 62.100 -0.255 0.000 0.885 79 T CB 0.881 69.367 68.868 -0.636 0.000 1.175 79 T HN 0.285 nan 8.240 nan 0.000 0.529 80 E N 2.058 122.166 120.200 -0.153 0.000 2.398 80 E HA 0.409 4.759 4.350 -0.001 0.000 0.263 80 E C -0.275 176.173 176.600 -0.253 0.000 1.046 80 E CA 0.315 56.547 56.400 -0.281 0.000 0.908 80 E CB 0.446 29.847 29.700 -0.498 0.000 0.963 80 E HN 0.482 nan 8.360 nan 0.000 0.431 81 Q N 1.521 121.138 119.800 -0.305 0.000 2.337 81 Q HA 0.380 4.719 4.340 -0.001 0.000 0.270 81 Q C -1.353 174.496 176.000 -0.252 0.000 1.043 81 Q CA -0.681 55.020 55.803 -0.170 0.000 0.794 81 Q CB 1.564 30.260 28.738 -0.070 0.000 1.281 81 Q HN 0.494 nan 8.270 nan 0.000 0.446 82 Y N 0.902 121.143 120.300 -0.098 0.000 2.331 82 Y HA 0.559 5.108 4.550 -0.001 0.000 0.338 82 Y C -0.249 175.557 175.900 -0.156 0.000 0.976 82 Y CA -0.839 57.165 58.100 -0.159 0.000 1.137 82 Y CB 1.340 39.678 38.460 -0.204 0.000 1.172 82 Y HN 0.257 nan 8.280 nan 0.000 0.478 83 V N 1.453 121.343 119.914 -0.040 0.000 2.841 83 V HA 0.783 4.903 4.120 -0.001 0.000 0.310 83 V C 0.337 176.371 176.094 -0.101 0.000 1.090 83 V CA -1.214 61.047 62.300 -0.064 0.000 0.930 83 V CB 1.675 33.461 31.823 -0.063 0.000 1.014 83 V HN 0.910 nan 8.190 nan 0.000 0.425 84 G N 1.203 109.955 108.800 -0.081 0.000 2.599 84 G HA2 0.512 4.472 3.960 -0.001 0.000 0.264 84 G HA3 0.512 4.472 3.960 -0.001 0.000 0.264 84 G C -0.664 174.198 174.900 -0.063 0.000 1.200 84 G CA -0.470 44.590 45.100 -0.067 0.000 0.896 84 G HN 0.682 nan 8.290 nan 0.000 0.536 85 V N 1.058 120.951 119.914 -0.036 0.000 2.350 85 V HA 0.194 4.313 4.120 -0.001 0.000 0.276 85 V C 1.019 177.088 176.094 -0.042 0.000 1.028 85 V CA -0.281 61.992 62.300 -0.046 0.000 0.860 85 V CB 1.181 32.996 31.823 -0.013 0.000 0.990 85 V HN 0.961 nan 8.190 nan 0.000 0.453 86 Q N 3.516 123.267 119.800 -0.083 0.000 2.061 86 Q HA 0.126 4.465 4.340 -0.001 0.000 0.195 86 Q C 0.751 176.713 176.000 -0.063 0.000 0.967 86 Q CA 0.971 56.727 55.803 -0.078 0.000 0.829 86 Q CB 0.496 29.157 28.738 -0.128 0.000 0.900 86 Q HN 0.637 nan 8.270 nan 0.000 0.450 87 K N 0.265 120.614 120.400 -0.085 0.000 2.468 87 K HA 0.423 4.742 4.320 -0.001 0.000 0.252 87 K C -1.634 174.976 176.600 0.018 0.000 0.932 87 K CA -0.380 55.892 56.287 -0.025 0.000 0.794 87 K CB 1.476 33.960 32.500 -0.026 0.000 1.241 87 K HN -0.006 nan 8.250 nan 0.000 0.428 88 I N 3.940 124.545 120.570 0.057 0.000 2.339 88 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 88 I C -0.719 175.475 176.117 0.128 0.000 0.994 88 I CA -1.020 60.334 61.300 0.090 0.000 1.191 88 I CB 1.894 39.935 38.000 0.070 0.000 1.343 88 I HN 0.211 nan 8.210 nan 0.000 0.458 89 V N 7.616 127.639 119.914 0.182 0.000 2.313 89 V HA 0.299 4.419 4.120 -0.001 0.000 0.278 89 V C 0.171 176.436 176.094 0.286 0.000 1.017 89 V CA -0.642 61.786 62.300 0.213 0.000 0.823 89 V CB 1.454 33.388 31.823 0.186 0.000 1.010 89 V HN 0.390 nan 8.190 nan 0.000 0.443 90 V N 3.570 123.625 119.914 0.235 0.000 2.785 90 V HA 0.248 4.368 4.120 -0.001 0.000 0.300 90 V C 0.355 176.591 176.094 0.236 0.000 1.062 90 V CA -0.713 61.705 62.300 0.197 0.000 1.029 90 V CB 1.195 33.103 31.823 0.141 0.000 1.024 90 V HN 0.911 nan 8.190 nan 0.000 0.477 91 H N 6.163 125.189 119.070 -0.073 0.000 3.034 91 H HA 0.078 4.634 4.556 -0.001 0.000 0.324 91 H C -1.616 173.681 175.328 -0.051 0.000 1.015 91 H CA -0.769 55.060 56.048 -0.365 0.000 1.429 91 H CB 1.094 30.511 29.762 -0.575 0.000 1.429 91 H HN 0.388 nan 8.280 nan 0.000 0.585 92 P HA -0.209 nan 4.420 nan 0.000 0.220 92 P C 0.264 177.659 177.300 0.159 0.000 1.144 92 P CA 1.319 64.397 63.100 -0.038 0.000 0.800 92 P CB 0.146 31.741 31.700 -0.175 0.000 0.772 93 Y N -2.999 117.290 120.300 -0.019 0.000 2.466 93 Y HA 0.107 4.656 4.550 -0.001 0.000 0.272 93 Y C 1.152 176.947 175.900 -0.174 0.000 1.169 93 Y CA -1.495 56.423 58.100 -0.304 0.000 1.285 93 Y CB -0.979 36.833 38.460 -1.080 0.000 1.078 93 Y HN 0.090 nan 8.280 nan 0.000 0.523 94 W N 3.082 124.415 121.300 0.054 0.000 2.264 94 W HA 0.089 4.748 4.660 -0.001 0.000 0.331 94 W C -0.493 176.060 176.519 0.057 0.000 1.364 94 W CA 0.242 57.641 57.345 0.091 0.000 1.253 94 W CB 0.595 30.111 29.460 0.092 0.000 1.215 94 W HN 0.038 nan 8.180 nan 0.000 0.561 95 N N 4.222 122.343 118.700 -0.965 0.000 2.573 95 N HA 0.104 4.844 4.740 -0.001 0.000 0.262 95 N C 0.649 175.418 175.510 -1.234 0.000 1.029 95 N CA -0.220 52.334 53.050 -0.827 0.000 0.882 95 N CB 1.168 39.398 38.487 -0.428 0.000 1.204 95 N HN 0.378 nan 8.380 nan 0.000 0.519 96 T N 0.973 114.916 114.554 -1.019 0.000 2.792 96 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 96 T C 0.476 174.970 174.700 -0.342 0.000 1.059 96 T CA 1.439 63.230 62.100 -0.516 0.000 1.136 96 T CB 0.036 68.827 68.868 -0.128 0.000 0.846 96 T HN 0.499 nan 8.240 nan 0.000 0.489 97 D N 0.111 120.314 120.400 -0.328 0.000 2.350 97 D HA 0.150 4.789 4.640 -0.001 0.000 0.213 97 D C 0.805 176.964 176.300 -0.236 0.000 1.031 97 D CA 0.345 54.214 54.000 -0.218 0.000 0.861 97 D CB 0.225 40.927 40.800 -0.163 0.000 0.926 97 D HN 0.371 nan 8.370 nan 0.000 0.520 98 D N -1.818 118.379 120.400 -0.338 0.000 3.096 98 D HA 0.547 5.187 4.640 -0.001 0.000 0.277 98 D C 0.335 176.455 176.300 -0.299 0.000 1.256 98 D CA 0.415 54.253 54.000 -0.271 0.000 1.044 98 D CB 1.222 41.892 40.800 -0.217 0.000 1.318 98 D HN -0.132 nan 8.370 nan 0.000 0.622 99 A N -1.438 121.339 122.820 -0.072 0.000 3.624 99 A HA 0.236 4.556 4.320 -0.001 0.000 0.225 99 A C 1.452 179.027 177.584 -0.015 0.000 0.899 99 A CA 1.343 53.369 52.037 -0.019 0.000 1.848 99 A CB -2.255 16.745 19.000 -0.000 0.000 0.804 99 A HN 1.938 nan 8.150 nan 0.000 0.720 100 G N -2.226 106.600 108.800 0.042 0.000 2.545 100 G HA2 0.202 4.161 3.960 -0.001 0.000 0.216 100 G HA3 0.202 4.161 3.960 -0.001 0.000 0.216 100 G C 0.328 175.318 174.900 0.151 0.000 1.314 100 G CA 0.563 45.661 45.100 -0.003 0.000 0.906 100 G HN 1.975 nan 8.290 nan 0.000 0.563 101 Y N -1.286 119.080 120.300 0.110 0.000 3.389 101 Y HA -0.136 4.413 4.550 -0.001 0.000 0.213 101 Y C 0.803 176.665 175.900 -0.064 0.000 1.272 101 Y CA 1.041 59.078 58.100 -0.106 0.000 1.444 101 Y CB -1.668 36.762 38.460 -0.050 0.000 1.445 101 Y HN 0.730 nan 8.280 nan 0.000 0.583 102 D N 1.652 122.021 120.400 -0.051 0.000 2.619 102 D HA 0.476 5.116 4.640 -0.001 0.000 0.224 102 D C -0.201 175.870 176.300 -0.382 0.000 1.133 102 D CA 0.242 54.054 54.000 -0.314 0.000 1.017 102 D CB -0.222 40.533 40.800 -0.074 0.000 1.077 102 D HN 0.474 nan 8.370 nan 0.000 0.503 103 I N 0.838 121.144 120.570 -0.440 0.000 2.722 103 I HA 0.618 4.788 4.170 -0.001 0.000 0.292 103 I C -1.884 174.123 176.117 -0.184 0.000 1.267 103 I CA -0.576 60.524 61.300 -0.333 0.000 1.036 103 I CB 1.661 39.373 38.000 -0.479 0.000 1.281 103 I HN 0.208 nan 8.210 nan 0.000 0.423 104 A N 7.702 130.517 122.820 -0.009 0.000 2.520 104 A HA 0.787 5.106 4.320 -0.001 0.000 0.298 104 A C -2.031 175.672 177.584 0.198 0.000 1.051 104 A CA -0.495 51.619 52.037 0.128 0.000 0.690 104 A CB 1.701 20.698 19.000 -0.004 0.000 1.281 104 A HN 0.615 nan 8.150 nan 0.000 0.402 105 L N 2.319 123.701 121.223 0.265 0.000 2.329 105 L HA 0.582 4.921 4.340 -0.001 0.000 0.279 105 L C -0.941 176.121 176.870 0.320 0.000 1.014 105 L CA -0.579 54.416 54.840 0.259 0.000 0.814 105 L CB 1.685 43.825 42.059 0.136 0.000 1.257 105 L HN 0.601 nan 8.230 nan 0.000 0.424 106 L N 3.750 125.153 121.223 0.299 0.000 2.325 106 L HA 0.533 4.872 4.340 -0.001 0.000 0.281 106 L C -0.076 176.744 176.870 -0.084 0.000 1.004 106 L CA -0.550 54.362 54.840 0.121 0.000 0.823 106 L CB 1.780 43.863 42.059 0.040 0.000 1.236 106 L HN 0.593 nan 8.230 nan 0.000 0.415 107 R N 3.789 124.034 120.500 -0.425 0.000 2.216 107 R HA 0.491 4.831 4.340 -0.001 0.000 0.332 107 R C -0.732 175.270 176.300 -0.495 0.000 1.056 107 R CA -0.473 55.026 56.100 -1.002 0.000 0.901 107 R CB 0.621 30.235 30.300 -1.142 0.000 1.039 107 R HN 0.585 nan 8.270 nan 0.000 0.456 108 L N 3.366 124.328 121.223 -0.435 0.000 2.418 108 L HA 0.265 4.604 4.340 -0.001 0.000 0.265 108 L C 1.607 178.352 176.870 -0.208 0.000 1.143 108 L CA -0.356 54.341 54.840 -0.239 0.000 0.809 108 L CB 1.182 43.138 42.059 -0.171 0.000 1.124 108 L HN 0.754 nan 8.230 nan 0.000 0.456 109 A N 1.615 124.355 122.820 -0.135 0.000 1.940 109 A HA -0.079 4.241 4.320 -0.001 0.000 0.219 109 A C 0.786 178.318 177.584 -0.087 0.000 1.176 109 A CA 1.197 53.176 52.037 -0.097 0.000 0.631 109 A CB -0.222 18.741 19.000 -0.063 0.000 0.814 109 A HN 0.789 nan 8.150 nan 0.000 0.446 110 Q N -1.620 118.130 119.800 -0.083 0.000 2.495 110 Q HA 0.529 4.868 4.340 -0.001 0.000 0.287 110 Q C -1.110 174.850 176.000 -0.067 0.000 1.078 110 Q CA -0.740 55.023 55.803 -0.066 0.000 0.793 110 Q CB 0.886 29.600 28.738 -0.041 0.000 1.459 110 Q HN 0.024 nan 8.270 nan 0.000 0.422 111 S N 0.911 116.583 115.700 -0.047 0.000 2.549 111 S HA 0.265 4.735 4.470 -0.001 0.000 0.283 111 S C 0.527 175.118 174.600 -0.015 0.000 1.320 111 S CA -0.555 57.628 58.200 -0.028 0.000 1.058 111 S CB 0.376 63.569 63.200 -0.011 0.000 0.882 111 S HN 0.437 nan 8.310 nan 0.000 0.498 112 V N 2.424 122.334 119.914 -0.006 0.000 3.036 112 V HA 0.608 4.728 4.120 -0.001 0.000 0.308 112 V C 0.258 176.360 176.094 0.013 0.000 1.070 112 V CA -0.658 61.644 62.300 0.002 0.000 1.056 112 V CB 1.103 32.928 31.823 0.004 0.000 1.084 112 V HN 0.690 nan 8.190 nan 0.000 0.471 113 T N 4.777 119.342 114.554 0.017 0.000 2.771 113 T HA 0.541 4.891 4.350 -0.001 0.000 0.291 113 T C -0.059 174.660 174.700 0.032 0.000 0.954 113 T CA -0.214 61.900 62.100 0.023 0.000 1.045 113 T CB 0.624 69.506 68.868 0.024 0.000 0.917 113 T HN 0.594 nan 8.240 nan 0.000 0.484 114 L N 4.549 125.790 121.223 0.030 0.000 2.371 114 L HA 0.476 4.815 4.340 -0.001 0.000 0.272 114 L C 0.545 177.432 176.870 0.028 0.000 1.124 114 L CA -0.380 54.479 54.840 0.031 0.000 0.816 114 L CB 0.495 42.568 42.059 0.024 0.000 1.129 114 L HN 0.841 nan 8.230 nan 0.000 0.448 115 N N -1.385 117.330 118.700 0.025 0.000 3.517 115 N HA 0.074 4.814 4.740 -0.001 0.000 0.329 115 N C 0.118 175.581 175.510 -0.078 0.000 1.569 115 N CA -0.177 52.875 53.050 0.002 0.000 0.852 115 N CB 0.276 38.803 38.487 0.066 0.000 1.955 115 N HN 0.290 nan 8.380 nan 0.000 0.555 116 S N -2.058 113.511 115.700 -0.218 0.000 2.555 116 S HA -0.016 4.453 4.470 -0.001 0.000 0.230 116 S C 0.468 174.735 174.600 -0.554 0.000 0.978 116 S CA 0.497 58.442 58.200 -0.425 0.000 0.934 116 S CB -0.801 62.085 63.200 -0.522 0.000 0.766 116 S HN 0.527 nan 8.310 nan 0.000 0.533 117 Y N 0.987 121.280 120.300 -0.012 0.000 2.497 117 Y HA 0.450 4.999 4.550 -0.001 0.000 0.265 117 Y C 0.394 176.309 175.900 0.025 0.000 1.111 117 Y CA -0.447 57.654 58.100 0.002 0.000 1.288 117 Y CB 0.546 39.008 38.460 0.004 0.000 1.082 117 Y HN 0.140 nan 8.280 nan 0.000 0.536 118 V N 1.806 121.791 119.914 0.117 0.000 2.443 118 V HA 0.360 4.479 4.120 -0.001 0.000 0.272 118 V C -0.698 175.430 176.094 0.056 0.000 1.002 118 V CA -0.781 61.576 62.300 0.094 0.000 0.840 118 V CB 0.885 32.764 31.823 0.092 0.000 1.042 118 V HN -0.015 nan 8.190 nan 0.000 0.446 119 Q N 2.741 122.578 119.800 0.061 0.000 2.528 119 Q HA 0.685 5.025 4.340 -0.001 0.000 0.289 119 Q C -0.800 175.244 176.000 0.073 0.000 1.091 119 Q CA -0.808 55.025 55.803 0.051 0.000 0.797 119 Q CB 3.354 32.110 28.738 0.030 0.000 1.466 119 Q HN 0.553 nan 8.270 nan 0.000 0.436 120 L N 0.198 121.462 121.223 0.069 0.000 2.418 120 L HA 0.524 4.863 4.340 -0.001 0.000 0.265 120 L C 0.920 177.850 176.870 0.100 0.000 1.143 120 L CA -0.729 54.161 54.840 0.082 0.000 0.809 120 L CB 0.520 42.621 42.059 0.069 0.000 1.124 120 L HN 0.636 nan 8.230 nan 0.000 0.456 121 G N 0.904 109.772 108.800 0.113 0.000 2.390 121 G HA2 0.427 4.386 3.960 -0.001 0.000 0.270 121 G HA3 0.427 4.386 3.960 -0.001 0.000 0.270 121 G C -0.406 174.557 174.900 0.106 0.000 1.211 121 G CA -0.400 44.780 45.100 0.134 0.000 0.842 121 G HN 0.304 nan 8.290 nan 0.000 0.519 122 V N 3.400 123.387 119.914 0.122 0.000 2.488 122 V HA 0.208 4.328 4.120 -0.001 0.000 0.277 122 V C 0.534 176.664 176.094 0.061 0.000 1.046 122 V CA -0.198 62.156 62.300 0.089 0.000 0.986 122 V CB 0.740 32.627 31.823 0.107 0.000 0.989 122 V HN 0.469 nan 8.190 nan 0.000 0.475 123 L N 7.279 128.514 121.223 0.021 0.000 2.325 123 L HA 0.492 4.831 4.340 -0.001 0.000 0.279 123 L C -1.978 174.851 176.870 -0.067 0.000 1.054 123 L CA -1.885 52.939 54.840 -0.027 0.000 0.804 123 L CB 1.286 43.336 42.059 -0.014 0.000 1.200 123 L HN 0.450 nan 8.230 nan 0.000 0.436 124 P HA 0.024 nan 4.420 nan 0.000 0.269 124 P C -0.571 176.680 177.300 -0.081 0.000 1.217 124 P CA -0.440 62.540 63.100 -0.201 0.000 0.783 124 P CB 0.460 31.860 31.700 -0.500 0.000 0.898 125 R N 1.577 122.058 120.500 -0.033 0.000 2.570 125 R HA 0.276 4.616 4.340 -0.001 0.000 0.277 125 R C -0.024 176.266 176.300 -0.017 0.000 1.039 125 R CA -0.308 55.784 56.100 -0.014 0.000 1.065 125 R CB -0.012 30.290 30.300 0.004 0.000 0.964 125 R HN 0.619 nan 8.270 nan 0.000 0.428 126 A N 3.059 125.872 122.820 -0.012 0.000 2.591 126 A HA 0.224 4.543 4.320 -0.001 0.000 0.244 126 A C 1.358 178.933 177.584 -0.014 0.000 1.031 126 A CA 1.011 53.040 52.037 -0.012 0.000 0.767 126 A CB -0.498 18.497 19.000 -0.007 0.000 0.942 126 A HN 1.155 nan 8.150 nan 0.000 0.514 127 G N 2.001 110.788 108.800 -0.023 0.000 2.234 127 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.235 127 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.235 127 G C 0.542 175.438 174.900 -0.006 0.000 0.997 127 G CA 0.393 45.479 45.100 -0.024 0.000 0.623 127 G HN 1.368 nan 8.290 nan 0.000 0.514 128 T N 2.994 117.557 114.554 0.015 0.000 2.866 128 T HA 0.408 4.758 4.350 -0.001 0.000 0.293 128 T C 0.469 175.215 174.700 0.076 0.000 1.005 128 T CA 0.632 62.766 62.100 0.058 0.000 1.162 128 T CB 0.645 69.576 68.868 0.106 0.000 0.968 128 T HN 0.335 nan 8.240 nan 0.000 0.530 129 I N 4.042 124.644 120.570 0.053 0.000 2.509 129 I HA 0.393 4.563 4.170 -0.001 0.000 0.293 129 I C 0.246 176.372 176.117 0.014 0.000 1.020 129 I CA -0.866 60.455 61.300 0.035 0.000 1.088 129 I CB 1.529 39.532 38.000 0.004 0.000 1.267 129 I HN 0.480 nan 8.210 nan 0.000 0.430 130 L N 3.730 124.943 121.223 -0.017 0.000 2.421 130 L HA 0.565 4.904 4.340 -0.001 0.000 0.263 130 L C 0.973 177.816 176.870 -0.045 0.000 1.122 130 L CA -0.502 54.296 54.840 -0.070 0.000 0.804 130 L CB 1.022 42.989 42.059 -0.154 0.000 1.150 130 L HN 0.738 nan 8.230 nan 0.000 0.457 131 A N 1.638 124.430 122.820 -0.046 0.000 2.448 131 A HA 0.068 4.387 4.320 -0.001 0.000 0.239 131 A C 0.050 177.611 177.584 -0.039 0.000 1.080 131 A CA -0.225 51.793 52.037 -0.033 0.000 0.779 131 A CB -0.109 18.875 19.000 -0.028 0.000 1.026 131 A HN 0.793 nan 8.150 nan 0.000 0.499 132 N N 0.330 119.011 118.700 -0.031 0.000 2.454 132 N HA 0.023 4.763 4.740 -0.001 0.000 0.254 132 N C 0.397 175.885 175.510 -0.037 0.000 1.228 132 N CA 1.131 54.158 53.050 -0.038 0.000 0.900 132 N CB -0.011 38.453 38.487 -0.037 0.000 1.089 132 N HN 0.721 nan 8.380 nan 0.000 0.449 133 N N 0.455 119.127 118.700 -0.046 0.000 2.747 133 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 133 N C -1.330 174.156 175.510 -0.039 0.000 1.107 133 N CA 0.891 53.915 53.050 -0.042 0.000 0.707 133 N CB -1.211 37.267 38.487 -0.015 0.000 1.054 133 N HN 0.459 nan 8.380 nan 0.000 0.555 134 S N 0.952 116.614 115.700 -0.063 0.000 2.564 134 S HA 0.299 4.769 4.470 -0.001 0.000 0.278 134 S C -2.242 172.317 174.600 -0.067 0.000 1.333 134 S CA -0.666 57.497 58.200 -0.062 0.000 1.048 134 S CB 1.051 64.188 63.200 -0.105 0.000 0.900 134 S HN 0.181 nan 8.310 nan 0.000 0.505 135 P HA 0.371 nan 4.420 nan 0.000 0.281 135 P C -1.016 176.354 177.300 0.116 0.000 1.286 135 P CA -0.254 62.927 63.100 0.135 0.000 0.772 135 P CB -0.029 31.849 31.700 0.296 0.000 0.862 136 c N 3.910 122.487 118.600 -0.039 0.000 2.994 136 c HA 0.579 5.148 4.570 -0.001 0.000 0.304 136 c C -0.794 173.203 174.090 -0.155 0.000 1.273 136 c CA -0.418 55.919 56.329 0.012 0.000 1.537 136 c CB 1.425 43.840 42.510 -0.158 0.000 2.001 136 c HN 0.477 nan 8.230 nan 0.000 0.471 137 Y N 0.908 121.230 120.300 0.038 0.000 2.409 137 Y HA 0.659 5.208 4.550 -0.001 0.000 0.343 137 Y C 0.098 175.888 175.900 -0.184 0.000 0.973 137 Y CA -0.609 57.445 58.100 -0.077 0.000 1.064 137 Y CB 1.288 39.622 38.460 -0.210 0.000 1.207 137 Y HN 0.623 nan 8.280 nan 0.000 0.452 138 I N 3.457 123.992 120.570 -0.059 0.000 2.428 138 I HA 0.503 4.673 4.170 -0.001 0.000 0.296 138 I C -0.417 175.627 176.117 -0.122 0.000 0.985 138 I CA -0.156 61.110 61.300 -0.056 0.000 1.260 138 I CB 0.911 38.956 38.000 0.075 0.000 1.389 138 I HN 0.790 nan 8.210 nan 0.000 0.484 139 T N 2.836 117.285 114.554 -0.175 0.000 2.908 139 T HA 0.942 5.292 4.350 -0.001 0.000 0.290 139 T C -0.317 174.283 174.700 -0.167 0.000 1.034 139 T CA -0.632 61.320 62.100 -0.246 0.000 1.010 139 T CB 1.905 70.524 68.868 -0.416 0.000 1.068 139 T HN 1.018 nan 8.240 nan 0.000 0.481 140 G N -0.203 108.448 108.800 -0.247 0.000 2.338 140 G HA2 0.377 4.337 3.960 -0.001 0.000 0.295 140 G HA3 0.377 4.337 3.960 -0.001 0.000 0.295 140 G C -1.105 173.657 174.900 -0.231 0.000 1.461 140 G CA -0.901 44.107 45.100 -0.153 0.000 0.817 140 G HN 0.696 nan 8.290 nan 0.000 0.556 141 W N 1.021 122.273 121.300 -0.079 0.000 3.102 141 W HA 0.376 5.036 4.660 -0.000 0.000 0.401 141 W C 1.082 177.520 176.519 -0.135 0.000 1.070 141 W CA -0.137 57.093 57.345 -0.192 0.000 1.921 141 W CB 0.973 30.158 29.460 -0.458 0.000 1.118 141 W HN 0.800 nan 8.180 nan 0.000 0.647 142 G N 0.937 109.842 108.800 0.175 0.000 2.621 142 G HA2 0.349 4.309 3.960 -0.001 0.000 0.271 142 G HA3 0.349 4.309 3.960 -0.001 0.000 0.271 142 G C 0.053 175.022 174.900 0.115 0.000 1.236 142 G CA -0.744 44.459 45.100 0.172 0.000 0.958 142 G HN -0.046 nan 8.290 nan 0.000 0.512 143 L N -0.020 121.269 121.223 0.111 0.000 2.593 143 L HA -0.001 4.338 4.340 -0.001 0.000 0.287 143 L C 1.961 178.871 176.870 0.067 0.000 1.243 143 L CA 0.547 55.438 54.840 0.085 0.000 0.890 143 L CB 0.390 42.497 42.059 0.079 0.000 1.134 143 L HN 0.788 nan 8.230 nan 0.000 0.502 144 T N -0.525 114.063 114.554 0.057 0.000 3.086 144 T HA 0.207 4.556 4.350 -0.001 0.000 0.250 144 T C 0.815 175.540 174.700 0.042 0.000 1.074 144 T CA -0.081 62.047 62.100 0.047 0.000 0.988 144 T CB 0.309 69.203 68.868 0.043 0.000 0.988 144 T HN 0.573 nan 8.240 nan 0.000 0.530 148 N N 0.504 119.228 118.700 0.039 0.000 2.725 148 N HA -0.159 4.580 4.740 -0.001 0.000 0.249 148 N C 0.510 176.043 175.510 0.039 0.000 1.103 148 N CA 1.510 54.583 53.050 0.038 0.000 0.707 148 N CB -0.853 37.652 38.487 0.030 0.000 1.043 148 N HN 0.926 nan 8.380 nan 0.000 0.553 149 G N -0.383 108.444 108.800 0.044 0.000 3.019 149 G HA2 0.563 4.522 3.960 -0.001 0.000 0.152 149 G HA3 0.563 4.522 3.960 -0.001 0.000 0.152 149 G C -0.033 174.898 174.900 0.051 0.000 1.320 149 G CA -0.111 45.015 45.100 0.043 0.000 1.013 149 G HN 0.323 nan 8.290 nan 0.000 0.593 150 Q N -1.078 118.753 119.800 0.053 0.000 2.416 150 Q HA 0.665 5.005 4.340 -0.001 0.000 0.279 150 Q C -0.685 175.356 176.000 0.068 0.000 1.101 150 Q CA -0.936 54.903 55.803 0.060 0.000 0.830 150 Q CB 1.985 30.754 28.738 0.052 0.000 1.402 150 Q HN 0.349 nan 8.270 nan 0.000 0.445 151 L N 1.146 122.416 121.223 0.078 0.000 2.482 151 L HA 0.308 4.648 4.340 -0.001 0.000 0.273 151 L C 0.403 177.318 176.870 0.075 0.000 1.228 151 L CA -0.255 54.636 54.840 0.085 0.000 0.827 151 L CB 0.286 42.393 42.059 0.080 0.000 1.099 151 L HN 0.868 nan 8.230 nan 0.000 0.494 152 A N 1.730 124.606 122.820 0.093 0.000 2.304 152 A HA 0.236 4.555 4.320 -0.001 0.000 0.271 152 A C 0.659 178.317 177.584 0.123 0.000 1.091 152 A CA -0.233 51.861 52.037 0.095 0.000 0.812 152 A CB 0.720 19.768 19.000 0.080 0.000 1.056 152 A HN 0.890 nan 8.150 nan 0.000 0.489 153 Q N -0.462 119.397 119.800 0.098 0.000 2.165 153 Q HA 0.029 4.368 4.340 -0.001 0.000 0.197 153 Q C 0.594 176.695 176.000 0.167 0.000 0.952 153 Q CA 1.346 57.206 55.803 0.095 0.000 0.848 153 Q CB -0.017 28.750 28.738 0.049 0.000 0.931 153 Q HN 0.920 nan 8.270 nan 0.000 0.470 154 T N -1.394 113.213 114.554 0.087 0.000 2.895 154 T HA 0.445 4.795 4.350 -0.001 0.000 0.283 154 T C -0.280 174.291 174.700 -0.216 0.000 1.014 154 T CA -0.929 61.117 62.100 -0.090 0.000 1.037 154 T CB 1.416 70.178 68.868 -0.176 0.000 1.006 154 T HN 0.014 nan 8.240 nan 0.000 0.468 155 L N 2.912 123.834 121.223 -0.502 0.000 2.534 155 L HA 0.243 4.582 4.340 -0.001 0.000 0.271 155 L C 0.028 176.704 176.870 -0.323 0.000 1.178 155 L CA 0.612 54.996 54.840 -0.760 0.000 0.907 155 L CB -0.069 41.580 42.059 -0.683 0.000 1.164 155 L HN 0.623 nan 8.230 nan 0.000 0.482 156 Q N 4.742 124.365 119.800 -0.295 0.000 2.226 156 Q HA 0.416 4.756 4.340 -0.001 0.000 0.256 156 Q C -0.908 175.032 176.000 -0.100 0.000 0.962 156 Q CA -0.464 55.271 55.803 -0.114 0.000 0.887 156 Q CB 1.911 30.606 28.738 -0.072 0.000 1.282 156 Q HN 0.765 nan 8.270 nan 0.000 0.449 157 Q N -0.623 119.181 119.800 0.007 0.000 2.413 157 Q HA 0.889 5.229 4.340 -0.001 0.000 0.276 157 Q C -1.604 174.477 176.000 0.136 0.000 1.099 157 Q CA -1.144 54.686 55.803 0.046 0.000 0.814 157 Q CB 2.234 31.057 28.738 0.142 0.000 1.379 157 Q HN 0.521 nan 8.270 nan 0.000 0.436 158 A N 1.609 124.518 122.820 0.148 0.000 2.449 158 A HA 0.496 4.815 4.320 -0.001 0.000 0.302 158 A C -2.063 175.536 177.584 0.024 0.000 1.048 158 A CA -0.662 51.454 52.037 0.131 0.000 0.708 158 A CB 1.321 20.356 19.000 0.058 0.000 1.274 158 A HN 0.707 nan 8.150 nan 0.000 0.410 159 Y N 1.740 121.910 120.300 -0.217 0.000 2.393 159 Y HA 0.543 5.092 4.550 -0.001 0.000 0.338 159 Y C -0.796 174.931 175.900 -0.289 0.000 1.029 159 Y CA -0.508 57.238 58.100 -0.589 0.000 1.239 159 Y CB 0.901 39.118 38.460 -0.406 0.000 1.170 159 Y HN 0.483 nan 8.280 nan 0.000 0.515 160 L N 10.170 130.928 121.223 -0.776 0.000 2.489 160 L HA 0.457 4.797 4.340 -0.001 0.000 0.257 160 L C -2.546 174.013 176.870 -0.517 0.000 1.215 160 L CA -1.881 52.668 54.840 -0.484 0.000 0.915 160 L CB 1.075 43.002 42.059 -0.219 0.000 1.146 160 L HN 0.495 nan 8.230 nan 0.000 0.494 161 P HA 0.199 nan 4.420 nan 0.000 0.269 161 P C -0.152 177.023 177.300 -0.209 0.000 1.209 161 P CA -0.159 62.694 63.100 -0.410 0.000 0.776 161 P CB 0.348 31.853 31.700 -0.324 0.000 0.876 162 T N -1.144 113.315 114.554 -0.159 0.000 2.860 162 T HA 0.343 4.692 4.350 -0.001 0.000 0.299 162 T C -0.044 174.617 174.700 -0.065 0.000 1.045 162 T CA -0.481 61.558 62.100 -0.103 0.000 1.071 162 T CB 0.131 68.938 68.868 -0.102 0.000 0.985 162 T HN 0.141 nan 8.240 nan 0.000 0.537 163 V N 3.304 123.196 119.914 -0.037 0.000 2.380 163 V HA 0.298 4.418 4.120 -0.001 0.000 0.286 163 V C -0.116 175.954 176.094 -0.040 0.000 1.015 163 V CA -1.190 61.079 62.300 -0.051 0.000 0.834 163 V CB 0.734 32.534 31.823 -0.039 0.000 1.009 163 V HN 1.152 nan 8.190 nan 0.000 0.428 164 D N 2.420 122.792 120.400 -0.047 0.000 2.362 164 D HA -0.075 4.565 4.640 -0.001 0.000 0.238 164 D C 1.075 177.386 176.300 0.018 0.000 1.212 164 D CA -0.105 53.895 54.000 -0.001 0.000 0.902 164 D CB 0.739 41.537 40.800 -0.003 0.000 1.180 164 D HN 0.463 nan 8.370 nan 0.000 0.445 165 Y N 0.959 121.233 120.300 -0.044 0.000 2.165 165 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 165 Y C 2.426 178.306 175.900 -0.033 0.000 1.155 165 Y CA 2.450 60.532 58.100 -0.029 0.000 1.164 165 Y CB -0.595 37.854 38.460 -0.018 0.000 0.978 165 Y HN 0.495 nan 8.280 nan 0.000 0.513 166 A N 0.273 123.042 122.820 -0.085 0.000 1.933 166 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 166 A C 2.229 179.686 177.584 -0.212 0.000 1.175 166 A CA 2.049 53.987 52.037 -0.165 0.000 0.628 166 A CB -1.045 17.929 19.000 -0.043 0.000 0.814 166 A HN 0.589 nan 8.150 nan 0.000 0.444 167 I N -1.558 118.881 120.570 -0.218 0.000 2.406 167 I HA -0.172 3.998 4.170 -0.001 0.000 0.249 167 I C 2.486 178.331 176.117 -0.454 0.000 1.122 167 I CA 0.696 61.785 61.300 -0.352 0.000 1.431 167 I CB -0.336 37.408 38.000 -0.426 0.000 1.087 167 I HN 0.462 nan 8.210 nan 0.000 0.424 168 c N 0.963 119.384 118.600 -0.298 0.000 2.448 168 c HA 0.007 4.577 4.570 -0.001 0.000 0.280 168 c C 2.168 176.273 174.090 0.025 0.000 1.398 168 c CA 0.799 57.065 56.329 -0.106 0.000 1.774 168 c CB -1.113 41.419 42.510 0.036 0.000 1.888 168 c HN 0.543 nan 8.230 nan 0.000 0.519 169 S N 0.133 115.710 115.700 -0.204 0.000 3.700 169 S HA 0.303 4.772 4.470 -0.001 0.000 0.192 169 S C 0.772 175.315 174.600 -0.097 0.000 1.430 169 S CA 0.515 58.599 58.200 -0.194 0.000 0.999 169 S CB -0.060 62.772 63.200 -0.613 0.000 1.411 169 S HN 0.649 nan 8.310 nan 0.000 0.491 170 S N -0.001 115.733 115.700 0.055 0.000 2.429 170 S HA -0.321 4.148 4.470 -0.001 0.000 0.279 170 S C 0.631 175.074 174.600 -0.262 0.000 1.375 170 S CA 2.493 60.660 58.200 -0.056 0.000 1.469 170 S CB -1.480 61.734 63.200 0.024 0.000 1.926 170 S HN 0.830 nan 8.310 nan 0.000 0.772 171 Y N -1.508 118.743 120.300 -0.081 0.000 2.955 171 Y HA 0.421 4.970 4.550 -0.001 0.000 0.238 171 Y C 1.854 177.677 175.900 -0.129 0.000 0.940 171 Y CA -0.269 57.763 58.100 -0.113 0.000 1.389 171 Y CB -0.566 37.895 38.460 0.003 0.000 1.100 171 Y HN 0.138 nan 8.280 nan 0.000 0.558 172 W N 0.200 121.610 121.300 0.183 0.000 3.077 172 W HA 0.332 4.992 4.660 -0.001 0.000 0.266 172 W C 1.250 177.814 176.519 0.074 0.000 1.300 172 W CA 0.940 58.351 57.345 0.111 0.000 1.586 172 W CB -0.075 29.462 29.460 0.127 0.000 1.103 172 W HN 0.685 nan 8.180 nan 0.000 0.652 173 G N 0.688 109.642 108.800 0.257 0.000 2.550 173 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.277 173 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.277 173 G C 0.955 175.934 174.900 0.132 0.000 1.190 173 G CA 0.448 45.637 45.100 0.149 0.000 0.971 173 G HN 0.037 nan 8.290 nan 0.000 0.559 174 S N 0.330 116.098 115.700 0.113 0.000 2.561 174 S HA 0.092 4.561 4.470 -0.001 0.000 0.225 174 S C 2.344 177.013 174.600 0.114 0.000 0.977 174 S CA 1.658 59.917 58.200 0.099 0.000 0.926 174 S CB -0.251 62.992 63.200 0.072 0.000 0.769 174 S HN 0.742 nan 8.310 nan 0.000 0.533 175 T N 1.144 115.796 114.554 0.162 0.000 2.833 175 T HA 0.010 4.360 4.350 -0.001 0.000 0.269 175 T C 0.732 175.499 174.700 0.112 0.000 1.054 175 T CA 0.670 62.855 62.100 0.141 0.000 1.135 175 T CB 0.000 69.039 68.868 0.285 0.000 0.869 175 T HN 0.216 nan 8.240 nan 0.000 0.466 176 V N 2.457 122.448 119.914 0.128 0.000 2.481 176 V HA 0.401 4.521 4.120 -0.001 0.000 0.286 176 V C -0.516 175.705 176.094 0.210 0.000 1.042 176 V CA -0.726 61.634 62.300 0.101 0.000 0.928 176 V CB 1.110 32.946 31.823 0.023 0.000 0.986 176 V HN 0.105 nan 8.190 nan 0.000 0.462 177 K N 4.122 124.628 120.400 0.177 0.000 2.280 177 K HA 0.341 4.660 4.320 -0.001 0.000 0.234 177 K C 0.765 177.384 176.600 0.032 0.000 1.028 177 K CA -0.769 55.608 56.287 0.150 0.000 0.882 177 K CB 0.777 33.284 32.500 0.012 0.000 1.194 177 K HN 0.658 nan 8.250 nan 0.000 0.458 178 N N 0.682 119.204 118.700 -0.296 0.000 2.494 178 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 178 N C 0.563 175.921 175.510 -0.254 0.000 1.076 178 N CA 0.513 53.235 53.050 -0.547 0.000 0.908 178 N CB 0.330 38.420 38.487 -0.662 0.000 0.967 178 N HN 0.517 nan 8.380 nan 0.000 0.449 179 S N -0.354 115.244 115.700 -0.170 0.000 2.754 179 S HA 0.202 4.671 4.470 -0.001 0.000 0.223 179 S C 0.489 175.083 174.600 -0.009 0.000 0.951 179 S CA -0.317 57.814 58.200 -0.115 0.000 0.954 179 S CB -0.127 62.969 63.200 -0.173 0.000 0.780 179 S HN 0.154 nan 8.310 nan 0.000 0.509 180 M N 0.973 120.572 119.600 -0.003 0.000 2.591 180 M HA 0.533 5.013 4.480 -0.001 0.000 0.306 180 M C -1.306 175.025 176.300 0.051 0.000 1.190 180 M CA -0.767 54.551 55.300 0.029 0.000 0.889 180 M CB 2.574 35.171 32.600 -0.005 0.000 1.728 180 M HN -0.123 nan 8.290 nan 0.000 0.458 181 V N 0.843 120.809 119.914 0.087 0.000 2.547 181 V HA 0.470 4.590 4.120 -0.001 0.000 0.299 181 V C -0.797 175.380 176.094 0.140 0.000 1.040 181 V CA -0.660 61.698 62.300 0.096 0.000 0.913 181 V CB 1.833 33.690 31.823 0.056 0.000 0.992 181 V HN 0.950 nan 8.190 nan 0.000 0.449 182 c N 3.656 122.320 118.600 0.107 0.000 2.382 182 c HA 0.943 5.513 4.570 -0.001 0.000 0.327 182 c C 0.359 174.525 174.090 0.126 0.000 1.250 182 c CA -0.545 55.866 56.329 0.136 0.000 1.707 182 c CB 0.679 43.259 42.510 0.117 0.000 2.272 182 c HN 1.043 nan 8.230 nan 0.000 0.506 183 A N 2.579 125.514 122.820 0.193 0.000 2.488 183 A HA 0.916 5.235 4.320 -0.001 0.000 0.298 183 A C 0.093 177.740 177.584 0.104 0.000 1.044 183 A CA 0.522 52.608 52.037 0.082 0.000 0.693 183 A CB 0.941 19.915 19.000 -0.044 0.000 1.272 183 A HN 2.369 nan 8.150 nan 0.000 0.402 184 G N 1.099 109.908 108.800 0.016 0.000 2.578 184 G HA2 0.421 4.380 3.960 -0.001 0.000 0.232 184 G HA3 0.421 4.380 3.960 -0.001 0.000 0.232 184 G C 1.392 176.330 174.900 0.064 0.000 1.176 184 G CA 1.384 46.493 45.100 0.016 0.000 0.968 184 G HN 2.834 nan 8.290 nan 0.000 0.583 185 G N -0.257 108.587 108.800 0.074 0.000 2.141 185 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.242 185 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.242 185 G C 0.810 175.727 174.900 0.028 0.000 0.982 185 G CA 1.465 46.606 45.100 0.069 0.000 0.662 185 G HN 2.284 nan 8.290 nan 0.000 0.527 186 D N 0.295 120.708 120.400 0.022 0.000 2.336 186 D HA 0.341 4.980 4.640 -0.001 0.000 0.229 186 D C 1.778 178.077 176.300 -0.000 0.000 1.061 186 D CA 0.616 54.623 54.000 0.012 0.000 0.875 186 D CB -0.750 40.061 40.800 0.018 0.000 0.904 186 D HN 1.613 nan 8.370 nan 0.000 0.525 187 G N 0.884 109.679 108.800 -0.009 0.000 2.160 187 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.251 187 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.251 187 G C 0.151 175.052 174.900 0.002 0.000 1.008 187 G CA 0.024 45.116 45.100 -0.013 0.000 0.724 187 G HN 0.495 nan 8.290 nan 0.000 0.514 188 R N 0.296 120.812 120.500 0.027 0.000 2.503 188 R HA 0.292 4.631 4.340 -0.001 0.000 0.271 188 R C 0.974 177.293 176.300 0.031 0.000 0.960 188 R CA 1.515 57.634 56.100 0.031 0.000 1.104 188 R CB 0.193 30.510 30.300 0.029 0.000 0.879 188 R HN 1.134 nan 8.270 nan 0.000 0.420 189 S N -0.299 115.424 115.700 0.039 0.000 2.636 189 S HA 0.625 5.094 4.470 -0.001 0.000 0.266 189 S C -0.336 174.296 174.600 0.053 0.000 1.147 189 S CA -0.782 57.448 58.200 0.049 0.000 0.815 189 S CB 1.238 64.465 63.200 0.045 0.000 1.119 189 S HN 0.727 nan 8.310 nan 0.000 0.470 190 G N -0.891 107.937 108.800 0.047 0.000 2.528 190 G HA2 0.629 4.588 3.960 -0.001 0.000 0.289 190 G HA3 0.629 4.588 3.960 -0.001 0.000 0.289 190 G C -0.516 174.404 174.900 0.033 0.000 1.192 190 G CA -0.455 44.665 45.100 0.033 0.000 0.921 190 G HN 1.146 nan 8.290 nan 0.000 0.512 191 c N -1.222 117.409 118.600 0.050 0.000 3.318 191 c HA 0.541 5.110 4.570 -0.001 0.000 0.322 191 c C -0.539 173.606 174.090 0.092 0.000 1.398 191 c CA -0.729 55.640 56.329 0.067 0.000 1.339 191 c CB 1.158 43.708 42.510 0.066 0.000 1.668 191 c HN 0.843 nan 8.230 nan 0.000 0.462 192 Q N 0.901 120.762 119.800 0.102 0.000 2.304 192 Q HA 0.405 4.745 4.340 -0.001 0.000 0.301 192 Q C 1.124 177.220 176.000 0.159 0.000 1.063 192 Q CA 2.205 58.084 55.803 0.128 0.000 0.947 192 Q CB 0.261 29.066 28.738 0.111 0.000 1.201 192 Q HN 1.480 nan 8.270 nan 0.000 0.389 193 G N 2.355 111.270 108.800 0.192 0.000 2.299 193 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.237 193 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.237 193 G C 0.593 175.686 174.900 0.321 0.000 1.027 193 G CA 0.247 45.520 45.100 0.288 0.000 0.619 193 G HN 0.651 nan 8.290 nan 0.000 0.513 194 D N 1.274 121.798 120.400 0.207 0.000 2.323 194 D HA 0.197 4.836 4.640 -0.001 0.000 0.209 194 D C 1.431 177.808 176.300 0.128 0.000 0.973 194 D CA 0.833 54.937 54.000 0.174 0.000 0.874 194 D CB -0.014 40.850 40.800 0.105 0.000 0.930 194 D HN 0.409 nan 8.370 nan 0.000 0.521 195 S N -0.486 115.277 115.700 0.106 0.000 2.558 195 S HA 0.309 4.778 4.470 -0.001 0.000 0.293 195 S C 1.591 176.169 174.600 -0.037 0.000 1.292 195 S CA 0.698 58.928 58.200 0.049 0.000 1.063 195 S CB 0.967 64.222 63.200 0.092 0.000 0.831 195 S HN 0.461 nan 8.310 nan 0.000 0.499 196 G N 2.177 110.940 108.800 -0.062 0.000 2.268 196 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.240 196 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.240 196 G C 0.411 175.319 174.900 0.014 0.000 1.010 196 G CA -0.086 44.977 45.100 -0.062 0.000 0.618 196 G HN 1.124 nan 8.290 nan 0.000 0.516 197 G N 0.860 109.694 108.800 0.056 0.000 2.580 197 G HA2 0.658 4.617 3.960 -0.001 0.000 0.278 197 G HA3 0.658 4.617 3.960 -0.001 0.000 0.278 197 G C -2.060 172.860 174.900 0.033 0.000 1.212 197 G CA -0.415 44.725 45.100 0.066 0.000 0.939 197 G HN 0.339 nan 8.290 nan 0.000 0.513 198 P HA 0.257 nan 4.420 nan 0.000 0.277 198 P C -0.994 176.107 177.300 -0.331 0.000 1.240 198 P CA -0.502 62.436 63.100 -0.270 0.000 0.798 198 P CB 1.867 33.244 31.700 -0.538 0.000 0.979 199 L N 4.108 125.112 121.223 -0.364 0.000 2.295 199 L HA 0.344 4.684 4.340 -0.001 0.000 0.281 199 L C -0.220 176.476 176.870 -0.290 0.000 1.018 199 L CA -0.417 54.157 54.840 -0.442 0.000 0.841 199 L CB 0.035 41.558 42.059 -0.893 0.000 1.218 199 L HN 0.346 nan 8.230 nan 0.000 0.424 200 H N 4.431 123.457 119.070 -0.074 0.000 2.604 200 H HA 0.365 4.920 4.556 -0.001 0.000 0.306 200 H C -0.805 174.713 175.328 0.317 0.000 1.075 200 H CA -0.565 55.573 56.048 0.150 0.000 1.357 200 H CB 0.953 30.772 29.762 0.096 0.000 1.426 200 H HN 0.564 nan 8.280 nan 0.000 0.470 201 c N 4.467 123.333 118.600 0.443 0.000 2.408 201 c HA 0.155 4.724 4.570 -0.001 0.000 0.321 201 c C 0.442 174.588 174.090 0.094 0.000 1.245 201 c CA -0.978 55.481 56.329 0.217 0.000 1.523 201 c CB 0.936 43.371 42.510 -0.126 0.000 2.178 201 c HN 0.661 nan 8.230 nan 0.000 0.488 202 L N 4.622 125.774 121.223 -0.118 0.000 2.385 202 L HA 0.499 4.839 4.340 -0.001 0.000 0.281 202 L C -0.453 176.306 176.870 -0.185 0.000 1.106 202 L CA 0.786 55.387 54.840 -0.397 0.000 0.856 202 L CB 0.171 41.929 42.059 -0.502 0.000 1.186 202 L HN 0.567 nan 8.230 nan 0.000 0.453 203 V N 5.564 125.403 119.914 -0.125 0.000 2.443 203 V HA 0.331 4.451 4.120 -0.001 0.000 0.293 203 V C 0.308 176.381 176.094 -0.036 0.000 1.021 203 V CA -0.881 61.387 62.300 -0.053 0.000 0.848 203 V CB 1.254 33.090 31.823 0.023 0.000 0.998 203 V HN 0.884 nan 8.190 nan 0.000 0.424 204 N N 3.958 122.636 118.700 -0.037 0.000 2.716 204 N HA -0.234 4.505 4.740 -0.001 0.000 0.250 204 N C 1.090 176.580 175.510 -0.034 0.000 1.033 204 N CA 0.701 53.736 53.050 -0.026 0.000 0.727 204 N CB -0.703 37.780 38.487 -0.007 0.000 0.950 204 N HN 1.423 nan 8.380 nan 0.000 0.541 205 G N -0.784 107.979 108.800 -0.062 0.000 2.176 205 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.253 205 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.253 205 G C -0.174 174.681 174.900 -0.074 0.000 0.979 205 G CA 0.597 45.657 45.100 -0.067 0.000 0.641 205 G HN 0.613 nan 8.290 nan 0.000 0.530 206 Q N -0.535 119.221 119.800 -0.073 0.000 2.353 206 Q HA 0.632 4.971 4.340 -0.001 0.000 0.268 206 Q C -0.965 175.015 176.000 -0.034 0.000 1.045 206 Q CA -1.098 54.696 55.803 -0.016 0.000 0.811 206 Q CB 1.148 29.903 28.738 0.027 0.000 1.305 206 Q HN 0.226 nan 8.270 nan 0.000 0.447 207 Y N 1.387 121.764 120.300 0.129 0.000 2.436 207 Y HA 0.430 4.979 4.550 -0.001 0.000 0.336 207 Y C 0.239 176.279 175.900 0.234 0.000 1.049 207 Y CA 0.123 58.353 58.100 0.216 0.000 1.294 207 Y CB 1.211 39.843 38.460 0.288 0.000 1.179 207 Y HN 0.611 nan 8.280 nan 0.000 0.520 208 A N 2.882 125.930 122.820 0.379 0.000 2.355 208 A HA 0.688 5.007 4.320 -0.001 0.000 0.324 208 A C -1.057 176.722 177.584 0.325 0.000 1.117 208 A CA -0.842 51.373 52.037 0.296 0.000 0.785 208 A CB 0.870 20.000 19.000 0.217 0.000 1.254 208 A HN 0.483 nan 8.150 nan 0.000 0.453 209 V N 3.851 123.865 119.914 0.166 0.000 2.352 209 V HA 0.099 4.218 4.120 -0.001 0.000 0.253 209 V C 0.877 176.952 176.094 -0.032 0.000 1.083 209 V CA 0.216 62.548 62.300 0.053 0.000 0.993 209 V CB -0.902 30.924 31.823 0.005 0.000 1.111 209 V HN 1.000 nan 8.190 nan 0.000 0.490 210 H N 2.973 122.021 119.070 -0.037 0.000 2.595 210 H HA 0.258 4.813 4.556 -0.001 0.000 0.265 210 H C 1.139 176.429 175.328 -0.063 0.000 0.953 210 H CA 0.717 56.741 56.048 -0.041 0.000 1.197 210 H CB 1.405 31.135 29.762 -0.054 0.000 1.438 210 H HN 0.691 nan 8.280 nan 0.000 0.531 211 G N 0.405 109.185 108.800 -0.033 0.000 2.605 211 G HA2 0.462 4.422 3.960 -0.001 0.000 0.296 211 G HA3 0.462 4.422 3.960 -0.001 0.000 0.296 211 G C -1.300 173.662 174.900 0.103 0.000 1.304 211 G CA -0.349 44.757 45.100 0.009 0.000 0.941 211 G HN -0.015 nan 8.290 nan 0.000 0.475 212 V N 0.994 121.028 119.914 0.199 0.000 2.407 212 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 212 V C 0.257 176.461 176.094 0.184 0.000 1.018 212 V CA -0.726 61.662 62.300 0.147 0.000 0.842 212 V CB 1.360 33.198 31.823 0.024 0.000 0.996 212 V HN 0.817 nan 8.190 nan 0.000 0.426 213 T N 3.352 118.003 114.554 0.162 0.000 2.831 213 T HA 0.070 4.419 4.350 -0.001 0.000 0.291 213 T C 1.021 175.652 174.700 -0.115 0.000 0.981 213 T CA 0.730 62.727 62.100 -0.171 0.000 1.174 213 T CB 1.064 69.871 68.868 -0.101 0.000 0.929 213 T HN 0.790 nan 8.240 nan 0.000 0.532 214 S N 2.485 118.052 115.700 -0.222 0.000 2.738 214 S HA 0.473 4.942 4.470 -0.001 0.000 0.216 214 S C -0.068 174.609 174.600 0.129 0.000 0.968 214 S CA -0.320 57.902 58.200 0.036 0.000 0.879 214 S CB 0.147 63.384 63.200 0.062 0.000 0.837 214 S HN 0.674 nan 8.310 nan 0.000 0.622 215 F N 0.453 120.283 119.950 -0.200 0.000 2.645 215 F HA 0.765 5.291 4.527 -0.001 0.000 0.310 215 F C -0.145 175.583 175.800 -0.119 0.000 1.102 215 F CA -0.712 57.193 58.000 -0.160 0.000 0.952 215 F CB 1.276 40.172 39.000 -0.174 0.000 1.326 215 F HN 0.119 nan 8.300 nan 0.000 0.456 216 V N -0.145 119.919 119.914 0.249 0.000 5.945 216 V HA 0.595 4.714 4.120 -0.001 0.000 0.105 216 V C 0.802 177.196 176.094 0.501 0.000 1.019 216 V CA -0.465 62.020 62.300 0.308 0.000 1.291 216 V CB 0.667 32.584 31.823 0.156 0.000 2.431 216 V HN 0.846 nan 8.190 nan 0.000 0.328 217 R N -0.771 119.800 120.500 0.120 0.000 2.307 217 R HA 0.495 4.835 4.340 -0.001 0.000 0.200 217 R C 1.988 178.306 176.300 0.030 0.000 0.893 217 R CA 0.257 56.396 56.100 0.064 0.000 1.042 217 R CB 0.205 30.534 30.300 0.047 0.000 1.059 217 R HN 0.545 nan 8.270 nan 0.000 0.530 218 L N -0.108 121.119 121.223 0.007 0.000 2.291 218 L HA 0.078 4.417 4.340 -0.001 0.000 0.214 218 L C 0.873 177.742 176.870 -0.002 0.000 1.120 218 L CA 0.644 55.476 54.840 -0.014 0.000 0.799 218 L CB 0.128 42.157 42.059 -0.049 0.000 0.925 218 L HN 0.250 nan 8.230 nan 0.000 0.446 219 G N -2.994 105.816 108.800 0.015 0.000 2.337 219 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.310 219 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.310 219 G C -0.576 174.344 174.900 0.034 0.000 1.534 219 G CA -0.706 44.407 45.100 0.021 0.000 0.982 219 G HN -0.196 nan 8.290 nan 0.000 0.672 220 c N 0.403 119.027 118.600 0.040 0.000 2.493 220 c HA 0.458 5.027 4.570 -0.001 0.000 0.318 220 c C 0.812 174.926 174.090 0.040 0.000 1.411 220 c CA 0.583 56.941 56.329 0.049 0.000 1.589 220 c CB -2.585 39.954 42.510 0.049 0.000 1.595 220 c HN 1.137 nan 8.230 nan 0.000 0.600 221 V N -0.497 119.404 119.914 -0.023 0.000 2.570 221 V HA -0.027 4.093 4.120 -0.001 0.000 0.245 221 V C 0.031 176.067 176.094 -0.096 0.000 1.913 221 V CA -0.563 61.696 62.300 -0.068 0.000 0.719 221 V CB -0.548 31.217 31.823 -0.096 0.000 1.261 221 V HN 0.333 nan 8.190 nan 0.000 0.552 222 T N 6.165 120.661 114.554 -0.097 0.000 2.905 222 T HA 0.253 4.603 4.350 -0.001 0.000 0.299 222 T C 1.075 175.645 174.700 -0.217 0.000 1.024 222 T CA 0.987 63.016 62.100 -0.118 0.000 1.151 222 T CB 0.021 68.828 68.868 -0.101 0.000 0.987 222 T HN 0.872 nan 8.240 nan 0.000 0.535 223 R N 0.160 120.510 120.500 -0.251 0.000 3.953 223 R HA -0.138 4.202 4.340 -0.001 0.000 0.340 223 R C -0.322 175.686 176.300 -0.487 0.000 1.195 223 R CA 0.794 56.573 56.100 -0.535 0.000 0.929 223 R CB -0.914 28.843 30.300 -0.904 0.000 1.402 223 R HN 0.403 nan 8.270 nan 0.000 0.540 224 K N 0.684 120.903 120.400 -0.302 0.000 2.526 224 K HA 0.261 4.581 4.320 -0.001 0.000 0.214 224 K C -2.430 174.248 176.600 0.129 0.000 1.088 224 K CA -1.873 54.206 56.287 -0.345 0.000 1.058 224 K CB 1.119 33.321 32.500 -0.496 0.000 1.653 224 K HN 0.021 nan 8.250 nan 0.000 0.521 225 P HA -0.059 nan 4.420 nan 0.000 0.267 225 P C -0.093 177.390 177.300 0.304 0.000 1.201 225 P CA 0.203 63.479 63.100 0.294 0.000 0.775 225 P CB 0.297 32.178 31.700 0.301 0.000 0.854 226 T N 1.077 115.717 114.554 0.143 0.000 2.930 226 T HA 0.209 4.559 4.350 -0.001 0.000 0.306 226 T C 0.252 174.794 174.700 -0.263 0.000 1.045 226 T CA -0.087 61.973 62.100 -0.067 0.000 1.134 226 T CB 0.051 68.847 68.868 -0.120 0.000 0.961 226 T HN 0.082 nan 8.240 nan 0.000 0.545 227 V N 3.953 123.459 119.914 -0.681 0.000 2.513 227 V HA 0.568 4.687 4.120 -0.001 0.000 0.299 227 V C -0.643 174.937 176.094 -0.857 0.000 1.035 227 V CA -0.810 61.008 62.300 -0.804 0.000 0.889 227 V CB 1.036 31.906 31.823 -1.588 0.000 0.988 227 V HN 0.714 nan 8.190 nan 0.000 0.440 228 F N 0.706 120.490 119.950 -0.277 0.000 2.508 228 F HA 0.483 5.010 4.527 -0.001 0.000 0.325 228 F C 0.819 176.561 175.800 -0.095 0.000 1.090 228 F CA -0.740 57.175 58.000 -0.140 0.000 0.945 228 F CB 1.742 40.691 39.000 -0.085 0.000 1.156 228 F HN 0.331 nan 8.300 nan 0.000 0.463 229 T N 2.337 116.950 114.554 0.098 0.000 2.817 229 T HA 0.072 4.422 4.350 -0.001 0.000 0.295 229 T C 0.417 175.199 174.700 0.137 0.000 0.958 229 T CA -0.302 61.844 62.100 0.076 0.000 1.157 229 T CB 0.024 68.865 68.868 -0.044 0.000 0.898 229 T HN 0.458 nan 8.240 nan 0.000 0.536 230 R N 4.049 124.644 120.500 0.159 0.000 2.435 230 R HA 0.120 4.460 4.340 -0.001 0.000 0.325 230 R C 1.146 177.568 176.300 0.203 0.000 1.149 230 R CA -0.244 55.941 56.100 0.143 0.000 0.995 230 R CB -0.404 29.943 30.300 0.079 0.000 1.008 230 R HN 0.547 nan 8.270 nan 0.000 0.470 231 V N 2.813 122.813 119.914 0.143 0.000 2.317 231 V HA -0.355 3.765 4.120 -0.001 0.000 0.251 231 V C 2.249 178.413 176.094 0.117 0.000 1.065 231 V CA 2.390 64.772 62.300 0.136 0.000 1.049 231 V CB -0.612 31.230 31.823 0.032 0.000 0.651 231 V HN 0.929 nan 8.190 nan 0.000 0.450 232 S N 0.827 116.541 115.700 0.023 0.000 2.500 232 S HA -0.056 4.413 4.470 -0.001 0.000 0.239 232 S C 1.806 176.391 174.600 -0.025 0.000 0.989 232 S CA 1.116 59.312 58.200 -0.007 0.000 0.951 232 S CB -0.414 62.768 63.200 -0.030 0.000 0.759 232 S HN 0.633 nan 8.310 nan 0.000 0.523 233 A N -0.329 122.453 122.820 -0.063 0.000 2.208 233 A HA 0.322 4.641 4.320 -0.001 0.000 0.209 233 A C 1.054 178.364 177.584 -0.457 0.000 1.161 233 A CA 0.289 52.151 52.037 -0.291 0.000 0.782 233 A CB -0.467 18.265 19.000 -0.447 0.000 0.816 233 A HN 0.678 nan 8.150 nan 0.000 0.477 234 Y N -1.533 118.805 120.300 0.063 0.000 2.588 234 Y HA 0.247 4.797 4.550 -0.001 0.000 0.247 234 Y C 1.534 177.544 175.900 0.183 0.000 1.157 234 Y CA -0.834 57.359 58.100 0.154 0.000 1.215 234 Y CB 0.401 38.965 38.460 0.173 0.000 1.245 234 Y HN 0.121 nan 8.280 nan 0.000 0.534 235 I N -0.469 120.209 120.570 0.179 0.000 2.208 235 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 235 I C 2.094 178.270 176.117 0.099 0.000 1.097 235 I CA 1.378 62.746 61.300 0.113 0.000 1.363 235 I CB -1.207 36.820 38.000 0.044 0.000 1.051 235 I HN 0.118 nan 8.210 nan 0.000 0.413 236 S N -0.282 115.479 115.700 0.101 0.000 2.368 236 S HA -0.231 4.238 4.470 -0.001 0.000 0.225 236 S C 1.720 176.393 174.600 0.122 0.000 1.030 236 S CA 1.252 59.499 58.200 0.080 0.000 0.999 236 S CB -0.508 62.736 63.200 0.073 0.000 0.844 236 S HN 0.594 nan 8.310 nan 0.000 0.459 237 W N 2.396 123.725 121.300 0.049 0.000 2.335 237 W HA -0.160 4.499 4.660 -0.001 0.000 0.311 237 W C 1.685 178.199 176.519 -0.008 0.000 1.213 237 W CA 1.333 58.711 57.345 0.054 0.000 1.274 237 W CB -0.484 29.100 29.460 0.207 0.000 1.148 237 W HN 0.192 nan 8.180 nan 0.000 0.498 238 I N 0.849 121.486 120.570 0.113 0.000 2.069 238 I HA -0.450 3.719 4.170 -0.001 0.000 0.237 238 I C 2.066 177.982 176.117 -0.335 0.000 1.053 238 I CA 2.389 63.583 61.300 -0.178 0.000 1.311 238 I CB -1.094 36.907 38.000 0.002 0.000 1.030 238 I HN 0.105 nan 8.210 nan 0.000 0.398 239 N N 0.488 119.073 118.700 -0.191 0.000 2.223 239 N HA -0.163 4.576 4.740 -0.001 0.000 0.185 239 N C 1.515 176.873 175.510 -0.254 0.000 1.016 239 N CA 1.195 54.118 53.050 -0.210 0.000 0.863 239 N CB -0.253 38.166 38.487 -0.113 0.000 0.983 239 N HN 0.425 nan 8.380 nan 0.000 0.429 240 N N 0.068 118.614 118.700 -0.257 0.000 2.188 240 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 240 N C 1.544 176.835 175.510 -0.365 0.000 1.018 240 N CA 0.545 53.442 53.050 -0.256 0.000 0.858 240 N CB 0.187 38.549 38.487 -0.209 0.000 0.989 240 N HN 0.002 nan 8.380 nan 0.000 0.426 241 V N 1.428 120.990 119.914 -0.586 0.000 2.358 241 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 241 V C 2.035 177.775 176.094 -0.589 0.000 1.047 241 V CA 1.397 63.302 62.300 -0.659 0.000 1.035 241 V CB -0.325 30.895 31.823 -1.005 0.000 0.658 241 V HN 0.299 nan 8.190 nan 0.000 0.452 242 I N 0.184 120.348 120.570 -0.676 0.000 2.500 242 I HA -0.125 4.045 4.170 -0.001 0.000 0.252 242 I C 2.588 178.527 176.117 -0.297 0.000 1.142 242 I CA 1.097 61.963 61.300 -0.723 0.000 1.451 242 I CB -0.415 37.110 38.000 -0.793 0.000 1.093 242 I HN 0.268 nan 8.210 nan 0.000 0.430 243 A N 0.481 123.165 122.820 -0.227 0.000 1.933 243 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 243 A C 2.340 179.881 177.584 -0.071 0.000 1.175 243 A CA 2.069 54.036 52.037 -0.117 0.000 0.628 243 A CB -0.574 18.360 19.000 -0.110 0.000 0.814 243 A HN 0.497 nan 8.150 nan 0.000 0.444 244 S N -1.265 114.376 115.700 -0.098 0.000 2.556 244 S HA 0.195 4.664 4.470 -0.001 0.000 0.216 244 S C 0.464 175.067 174.600 0.005 0.000 0.970 244 S CA -0.515 57.654 58.200 -0.052 0.000 0.912 244 S CB -0.196 62.958 63.200 -0.078 0.000 0.790 244 S HN 0.546 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.741 118.700 0.069 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.166 53.050 0.194 0.000 0.885 245 N CB 0.000 38.697 38.487 0.351 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667