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 2bb4_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 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.330 123.274 119.914 0.050 0.000 2.546 17 V HA 0.694 4.814 4.120 -0.001 0.000 0.284 17 V C 1.323 177.448 176.094 0.052 0.000 1.050 17 V CA 0.942 63.270 62.300 0.048 0.000 0.981 17 V CB 1.159 33.010 31.823 0.046 0.000 0.990 17 V HN 1.638 nan 8.190 nan 0.000 0.474 18 G N 3.482 112.312 108.800 0.050 0.000 2.176 18 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.252 18 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.252 18 G C 0.448 175.390 174.900 0.070 0.000 1.024 18 G CA 0.074 45.208 45.100 0.057 0.000 0.755 18 G HN 1.320 nan 8.290 nan 0.000 0.507 19 G N -1.085 107.753 108.800 0.063 0.000 2.535 19 G HA2 0.875 4.834 3.960 -0.001 0.000 0.303 19 G HA3 0.875 4.834 3.960 -0.001 0.000 0.303 19 G C 0.242 175.184 174.900 0.071 0.000 1.237 19 G CA 0.527 45.671 45.100 0.074 0.000 0.986 19 G HN 1.358 nan 8.290 nan 0.000 0.494 20 T N -2.552 112.051 114.554 0.082 0.000 2.916 20 T HA 0.532 4.882 4.350 -0.001 0.000 0.292 20 T C -0.408 174.325 174.700 0.056 0.000 1.055 20 T CA -0.740 61.403 62.100 0.071 0.000 1.009 20 T CB 2.261 71.180 68.868 0.086 0.000 1.118 20 T HN 0.534 nan 8.240 nan 0.000 0.497 21 E N 0.854 121.086 120.200 0.054 0.000 2.366 21 E HA 0.425 4.774 4.350 -0.001 0.000 0.266 21 E C 0.266 176.922 176.600 0.094 0.000 1.015 21 E CA -0.611 55.828 56.400 0.065 0.000 0.906 21 E CB 0.453 30.209 29.700 0.093 0.000 0.979 21 E HN 0.851 nan 8.360 nan 0.000 0.443 22 A N 3.715 126.608 122.820 0.122 0.000 2.445 22 A HA 0.029 4.349 4.320 -0.001 0.000 0.242 22 A C 0.177 177.846 177.584 0.141 0.000 1.075 22 A CA -0.274 51.858 52.037 0.159 0.000 0.777 22 A CB 0.993 20.153 19.000 0.267 0.000 1.013 22 A HN 0.648 nan 8.150 nan 0.000 0.493 23 Q N 0.870 120.663 119.800 -0.012 0.000 2.395 23 Q HA 0.052 4.391 4.340 -0.001 0.000 0.271 23 Q C 1.465 177.408 176.000 -0.095 0.000 1.026 23 Q CA 0.681 56.431 55.803 -0.089 0.000 0.900 23 Q CB 0.472 29.113 28.738 -0.161 0.000 1.266 23 Q HN 0.810 nan 8.270 nan 0.000 0.430 24 R N 1.386 121.773 120.500 -0.188 0.000 2.170 24 R HA -0.176 4.164 4.340 -0.001 0.000 0.242 24 R C 0.894 177.233 176.300 0.066 0.000 1.145 24 R CA 2.009 58.026 56.100 -0.138 0.000 0.984 24 R CB 0.068 30.306 30.300 -0.104 0.000 0.869 24 R HN 0.834 nan 8.270 nan 0.000 0.455 25 N N -1.862 116.795 118.700 -0.072 0.000 2.200 25 N HA 0.061 4.801 4.740 -0.001 0.000 0.224 25 N C 0.419 175.751 175.510 -0.297 0.000 1.179 25 N CA -0.135 52.816 53.050 -0.165 0.000 0.877 25 N CB 0.624 38.944 38.487 -0.278 0.000 1.072 25 N HN -0.141 nan 8.380 nan 0.000 0.519 26 S N -0.417 115.024 115.700 -0.432 0.000 2.387 26 S HA 0.044 4.513 4.470 -0.001 0.000 0.226 26 S C -0.293 173.656 174.600 -1.085 0.000 1.026 26 S CA 0.678 58.324 58.200 -0.925 0.000 0.972 26 S CB -0.183 62.220 63.200 -1.328 0.000 0.814 26 S HN 0.621 nan 8.310 nan 0.000 0.477 27 W N 1.681 122.865 121.300 -0.194 0.000 1.890 27 W HA 0.376 5.035 4.660 -0.001 0.000 0.293 27 W C -2.265 174.237 176.519 -0.029 0.000 0.895 27 W CA -1.535 55.689 57.345 -0.201 0.000 1.968 27 W CB 0.470 29.769 29.460 -0.269 0.000 2.198 27 W HN 0.073 nan 8.180 nan 0.000 0.401 28 P HA -0.144 nan 4.420 nan 0.000 0.230 28 P C 1.414 178.815 177.300 0.169 0.000 1.158 28 P CA 1.385 64.562 63.100 0.128 0.000 0.769 28 P CB 0.245 31.965 31.700 0.034 0.000 0.807 29 S N -1.832 113.995 115.700 0.210 0.000 2.558 29 S HA -0.012 4.457 4.470 -0.001 0.000 0.217 29 S C 1.099 175.832 174.600 0.222 0.000 0.975 29 S CA -0.285 58.037 58.200 0.203 0.000 0.912 29 S CB -0.731 62.597 63.200 0.213 0.000 0.776 29 S HN 0.077 nan 8.310 nan 0.000 0.526 30 Q N 1.897 121.857 119.800 0.267 0.000 2.311 30 Q HA 0.468 4.808 4.340 -0.001 0.000 0.272 30 Q C -0.410 175.766 176.000 0.293 0.000 1.012 30 Q CA -0.292 55.665 55.803 0.256 0.000 0.891 30 Q CB 0.358 29.226 28.738 0.215 0.000 1.201 30 Q HN 0.602 nan 8.270 nan 0.000 0.391 31 I N -0.058 120.688 120.570 0.293 0.000 2.846 31 I HA 0.661 4.830 4.170 -0.001 0.000 0.307 31 I C -0.718 175.625 176.117 0.375 0.000 1.053 31 I CA -0.777 60.690 61.300 0.278 0.000 1.050 31 I CB 2.347 40.434 38.000 0.144 0.000 1.239 31 I HN 0.458 nan 8.210 nan 0.000 0.439 32 S N 3.707 119.522 115.700 0.191 0.000 2.442 32 S HA 0.679 5.149 4.470 -0.001 0.000 0.297 32 S C -0.837 173.772 174.600 0.015 0.000 1.131 32 S CA -0.550 57.706 58.200 0.094 0.000 1.092 32 S CB 0.490 63.525 63.200 -0.275 0.000 0.998 32 S HN 0.722 nan 8.310 nan 0.000 0.478 33 L N 5.848 127.058 121.223 -0.022 0.000 2.264 33 L HA 0.556 4.896 4.340 -0.001 0.000 0.289 33 L C -0.494 176.329 176.870 -0.078 0.000 1.044 33 L CA 0.398 55.212 54.840 -0.043 0.000 0.807 33 L CB 1.089 43.128 42.059 -0.032 0.000 1.192 33 L HN 0.750 nan 8.230 nan 0.000 0.425 34 Q N 3.911 123.724 119.800 0.022 0.000 2.413 34 Q HA 0.434 4.773 4.340 -0.001 0.000 0.276 34 Q C -1.330 174.862 176.000 0.320 0.000 1.099 34 Q CA -0.673 55.190 55.803 0.099 0.000 0.814 34 Q CB 2.468 31.255 28.738 0.082 0.000 1.379 34 Q HN 0.714 nan 8.270 nan 0.000 0.436 35 Y N -1.569 118.885 120.300 0.256 0.000 3.304 35 Y HA 0.344 4.893 4.550 -0.002 0.000 0.302 35 Y C 1.586 177.543 175.900 0.095 0.000 1.660 35 Y CA -0.144 58.095 58.100 0.230 0.000 0.779 35 Y CB -0.603 37.905 38.460 0.080 0.000 1.242 35 Y HN 0.590 nan 8.280 nan 0.000 0.741 36 S N 0.441 116.050 115.700 -0.151 0.000 2.574 36 S HA -0.069 4.401 4.470 -0.001 0.000 0.261 36 S C 0.476 174.961 174.600 -0.191 0.000 0.973 36 S CA 0.561 58.668 58.200 -0.155 0.000 0.964 36 S CB -1.756 61.391 63.200 -0.089 0.000 0.744 36 S HN 0.864 nan 8.310 nan 0.000 0.536 37 S N -1.196 114.356 115.700 -0.246 0.000 2.841 37 S HA 0.813 5.282 4.470 -0.001 0.000 0.318 37 S C -1.273 173.067 174.600 -0.434 0.000 1.127 37 S CA -1.223 56.847 58.200 -0.216 0.000 0.883 37 S CB 0.290 63.437 63.200 -0.088 0.000 1.271 37 S HN 0.486 nan 8.310 nan 0.000 0.567 38 W N -0.207 120.999 121.300 -0.156 0.000 2.819 38 W HA 0.763 5.424 4.660 0.001 0.000 0.337 38 W C -0.348 176.009 176.519 -0.270 0.000 1.077 38 W CA -0.594 56.624 57.345 -0.212 0.000 1.226 38 W CB 2.170 31.541 29.460 -0.149 0.000 1.419 38 W HN 0.954 nan 8.180 nan 0.000 0.502 39 A N 1.718 124.389 122.820 -0.248 0.000 2.343 39 A HA 0.478 4.797 4.320 -0.001 0.000 0.316 39 A C -1.324 176.145 177.584 -0.192 0.000 1.104 39 A CA -0.814 51.035 52.037 -0.315 0.000 0.768 39 A CB 0.460 19.092 19.000 -0.614 0.000 1.213 39 A HN 0.768 nan 8.150 nan 0.000 0.456 40 H N 1.264 120.270 119.070 -0.107 0.000 2.928 40 H HA 0.329 4.885 4.556 -0.001 0.000 0.338 40 H C 0.945 176.329 175.328 0.094 0.000 1.047 40 H CA 1.794 57.819 56.048 -0.039 0.000 1.435 40 H CB 1.088 30.788 29.762 -0.103 0.000 1.428 40 H HN 0.585 nan 8.280 nan 0.000 0.590 41 T N 2.821 117.142 114.554 -0.388 0.000 3.010 41 T HA 0.243 4.593 4.350 -0.001 0.000 0.252 41 T C -0.337 174.225 174.700 -0.230 0.000 0.963 41 T CA 0.517 62.563 62.100 -0.089 0.000 0.952 41 T CB 0.175 69.161 68.868 0.196 0.000 1.182 41 T HN 0.611 nan 8.240 nan 0.000 0.495 42 c N 0.179 118.502 118.600 -0.461 0.000 3.318 42 c HA 0.812 5.381 4.570 -0.001 0.000 0.322 42 c C 0.772 174.838 174.090 -0.040 0.000 1.398 42 c CA -0.961 55.277 56.329 -0.151 0.000 1.339 42 c CB 1.257 43.709 42.510 -0.096 0.000 1.668 42 c HN 0.574 nan 8.230 nan 0.000 0.462 43 G N -0.242 108.651 108.800 0.154 0.000 2.535 43 G HA2 0.761 4.720 3.960 -0.001 0.000 0.303 43 G HA3 0.761 4.720 3.960 -0.001 0.000 0.303 43 G C -0.321 174.651 174.900 0.120 0.000 1.237 43 G CA 0.207 45.452 45.100 0.241 0.000 0.986 43 G HN 1.382 nan 8.290 nan 0.000 0.494 44 G N -2.120 106.766 108.800 0.142 0.000 2.576 44 G HA2 0.530 4.490 3.960 -0.001 0.000 0.290 44 G HA3 0.530 4.490 3.960 -0.001 0.000 0.290 44 G C -1.318 173.650 174.900 0.113 0.000 1.442 44 G CA -0.412 44.746 45.100 0.097 0.000 0.792 44 G HN 0.652 nan 8.290 nan 0.000 0.491 45 T N 0.918 115.528 114.554 0.094 0.000 2.792 45 T HA 0.436 4.785 4.350 -0.001 0.000 0.280 45 T C -0.402 174.367 174.700 0.115 0.000 0.990 45 T CA -0.347 61.815 62.100 0.104 0.000 0.960 45 T CB 1.559 70.470 68.868 0.073 0.000 0.939 45 T HN 0.517 nan 8.240 nan 0.000 0.439 46 L N 5.657 126.955 121.223 0.125 0.000 2.418 46 L HA 0.384 4.723 4.340 -0.001 0.000 0.274 46 L C 0.849 177.791 176.870 0.120 0.000 1.135 46 L CA 0.301 55.213 54.840 0.120 0.000 0.870 46 L CB -0.106 42.019 42.059 0.109 0.000 1.154 46 L HN 0.778 nan 8.230 nan 0.000 0.462 47 I N 0.813 121.462 120.570 0.132 0.000 4.312 47 I HA 0.400 4.570 4.170 -0.001 0.000 0.324 47 I C 0.485 176.669 176.117 0.112 0.000 1.298 47 I CA -0.209 61.155 61.300 0.108 0.000 1.231 47 I CB 0.023 38.072 38.000 0.081 0.000 1.152 47 I HN 0.387 nan 8.210 nan 0.000 0.421 48 R N 1.110 121.713 120.500 0.171 0.000 2.855 48 R HA 0.401 4.741 4.340 -0.001 0.000 0.266 48 R C 0.147 176.535 176.300 0.146 0.000 1.034 48 R CA -0.633 55.573 56.100 0.176 0.000 0.944 48 R CB 0.976 31.453 30.300 0.295 0.000 1.219 48 R HN 0.067 nan 8.270 nan 0.000 0.474 49 Q N 0.834 120.698 119.800 0.106 0.000 2.291 49 Q HA -0.140 4.199 4.340 -0.001 0.000 0.206 49 Q C 0.624 176.642 176.000 0.029 0.000 0.976 49 Q CA 1.621 57.460 55.803 0.060 0.000 0.875 49 Q CB 0.107 28.869 28.738 0.041 0.000 0.927 49 Q HN 0.432 nan 8.270 nan 0.000 0.450 50 N N -1.783 116.933 118.700 0.027 0.000 2.291 50 N HA 0.033 4.773 4.740 -0.001 0.000 0.244 50 N C -1.369 173.969 175.510 -0.286 0.000 1.216 50 N CA -0.151 52.819 53.050 -0.134 0.000 0.879 50 N CB 0.013 38.375 38.487 -0.208 0.000 1.167 50 N HN 0.058 nan 8.380 nan 0.000 0.515 51 W N 0.190 121.487 121.300 -0.004 0.000 2.957 51 W HA 0.607 5.267 4.660 -0.001 0.000 0.336 51 W C -0.938 175.585 176.519 0.007 0.000 1.087 51 W CA -0.770 56.572 57.345 -0.006 0.000 1.235 51 W CB 2.016 31.464 29.460 -0.020 0.000 1.399 51 W HN -0.321 nan 8.180 nan 0.000 0.480 52 V N 4.635 124.714 119.914 0.275 0.000 2.555 52 V HA 0.443 4.562 4.120 -0.001 0.000 0.302 52 V C -0.175 176.033 176.094 0.189 0.000 1.038 52 V CA -1.120 61.289 62.300 0.182 0.000 0.887 52 V CB 1.802 33.690 31.823 0.109 0.000 0.991 52 V HN 0.600 nan 8.190 nan 0.000 0.434 53 M N 4.330 124.014 119.600 0.139 0.000 2.157 53 M HA 0.600 5.080 4.480 -0.001 0.000 0.354 53 M C -0.335 176.007 176.300 0.069 0.000 1.170 53 M CA 0.463 55.832 55.300 0.114 0.000 1.060 53 M CB 1.343 34.000 32.600 0.095 0.000 1.615 53 M HN 0.833 nan 8.290 nan 0.000 0.460 54 T N 2.728 117.305 114.554 0.038 0.000 2.647 54 T HA 0.803 5.152 4.350 -0.001 0.000 0.295 54 T C -1.537 173.096 174.700 -0.111 0.000 1.126 54 T CA -0.465 61.619 62.100 -0.027 0.000 1.040 54 T CB 1.413 70.264 68.868 -0.028 0.000 1.472 54 T HN 0.801 nan 8.240 nan 0.000 0.500 55 A N 0.600 123.293 122.820 -0.211 0.000 2.331 55 A HA 0.716 5.035 4.320 -0.001 0.000 0.283 55 A C 1.523 178.829 177.584 -0.463 0.000 1.142 55 A CA 0.256 52.077 52.037 -0.359 0.000 0.812 55 A CB 0.260 18.974 19.000 -0.477 0.000 1.074 55 A HN 1.190 nan 8.150 nan 0.000 0.497 56 A N 1.417 123.863 122.820 -0.624 0.000 1.917 56 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 56 A C 1.857 179.012 177.584 -0.716 0.000 1.182 56 A CA 2.043 53.594 52.037 -0.810 0.000 0.633 56 A CB -1.166 16.937 19.000 -1.495 0.000 0.819 56 A HN 1.134 nan 8.150 nan 0.000 0.448 57 H N -1.760 116.876 119.070 -0.723 0.000 2.491 57 H HA -0.093 4.462 4.556 -0.001 0.000 0.290 57 H C 1.879 177.170 175.328 -0.062 0.000 1.050 57 H CA 1.396 57.339 56.048 -0.175 0.000 1.309 57 H CB -0.760 29.034 29.762 0.054 0.000 1.392 57 H HN 0.432 nan 8.280 nan 0.000 0.554 58 c N 1.530 119.842 118.600 -0.480 0.000 2.432 58 c HA -0.023 4.546 4.570 -0.001 0.000 0.282 58 c C 2.421 176.451 174.090 -0.100 0.000 1.388 58 c CA 0.902 57.071 56.329 -0.265 0.000 1.777 58 c CB -0.661 41.677 42.510 -0.286 0.000 1.882 58 c HN 0.695 nan 8.230 nan 0.000 0.520 59 V N -3.094 116.767 119.914 -0.089 0.000 3.085 59 V HA 0.272 4.391 4.120 -0.001 0.000 0.345 59 V C 0.887 177.003 176.094 0.037 0.000 1.397 59 V CA 0.393 62.682 62.300 -0.018 0.000 1.165 59 V CB -0.557 31.259 31.823 -0.013 0.000 1.153 59 V HN 0.209 nan 8.190 nan 0.000 0.495 60 D N 2.257 122.707 120.400 0.083 0.000 2.117 60 D HA 0.007 4.647 4.640 -0.001 0.000 0.198 60 D C 1.588 177.938 176.300 0.082 0.000 0.982 60 D CA 1.769 55.859 54.000 0.150 0.000 0.828 60 D CB 0.044 40.983 40.800 0.231 0.000 0.967 60 D HN 0.716 nan 8.370 nan 0.000 0.464 61 R N 1.431 121.954 120.500 0.038 0.000 2.590 61 R HA 0.109 4.449 4.340 -0.001 0.000 0.274 61 R C 0.456 176.754 176.300 -0.003 0.000 1.061 61 R CA -0.112 55.986 56.100 -0.004 0.000 1.081 61 R CB -0.557 29.702 30.300 -0.069 0.000 0.984 61 R HN -0.042 nan 8.270 nan 0.000 0.448 62 E N 1.624 121.822 120.200 -0.003 0.000 2.773 62 E HA 0.185 4.535 4.350 -0.001 0.000 0.302 62 E C -0.554 176.046 176.600 0.001 0.000 1.574 62 E CA 0.114 56.519 56.400 0.008 0.000 1.775 62 E CB -0.727 28.979 29.700 0.010 0.000 1.413 62 E HN 0.551 nan 8.360 nan 0.000 0.471 63 L N -0.537 120.684 121.223 -0.002 0.000 2.400 63 L HA 0.441 4.781 4.340 -0.001 0.000 0.264 63 L C 0.910 177.822 176.870 0.071 0.000 1.061 63 L CA -0.889 53.960 54.840 0.015 0.000 0.799 63 L CB 1.297 43.340 42.059 -0.028 0.000 1.240 63 L HN 0.017 nan 8.230 nan 0.000 0.461 64 T N 0.279 114.893 114.554 0.100 0.000 2.824 64 T HA 0.633 4.983 4.350 -0.001 0.000 0.277 64 T C -0.343 174.526 174.700 0.281 0.000 0.975 64 T CA -0.533 61.655 62.100 0.146 0.000 0.966 64 T CB 1.124 70.049 68.868 0.095 0.000 1.054 64 T HN 0.729 nan 8.240 nan 0.000 0.533 65 R N -1.627 118.937 120.500 0.105 0.000 2.753 65 R HA 0.614 4.953 4.340 -0.001 0.000 0.272 65 R C -2.424 173.808 176.300 -0.115 0.000 1.034 65 R CA -0.897 55.110 56.100 -0.155 0.000 0.869 65 R CB 0.543 30.447 30.300 -0.659 0.000 1.264 65 R HN 0.377 nan 8.270 nan 0.000 0.481 66 V N 1.805 121.650 119.914 -0.114 0.000 2.513 66 V HA 0.515 4.635 4.120 -0.001 0.000 0.299 66 V C -0.549 175.476 176.094 -0.115 0.000 1.035 66 V CA -0.705 61.548 62.300 -0.078 0.000 0.889 66 V CB 1.922 33.719 31.823 -0.043 0.000 0.988 66 V HN 0.540 nan 8.190 nan 0.000 0.440 67 V N 5.647 125.491 119.914 -0.116 0.000 2.384 67 V HA 0.527 4.646 4.120 -0.001 0.000 0.287 67 V C -0.057 175.964 176.094 -0.122 0.000 1.020 67 V CA -0.619 61.558 62.300 -0.205 0.000 0.850 67 V CB 1.641 33.312 31.823 -0.254 0.000 0.987 67 V HN 0.729 nan 8.190 nan 0.000 0.436 68 V N 1.680 121.513 119.914 -0.136 0.000 2.834 68 V HA 0.985 5.105 4.120 -0.001 0.000 0.313 68 V C 1.004 177.069 176.094 -0.049 0.000 1.060 68 V CA 0.112 62.395 62.300 -0.029 0.000 0.989 68 V CB 1.098 32.918 31.823 -0.005 0.000 1.041 68 V HN 1.560 nan 8.190 nan 0.000 0.459 69 G N 1.163 110.001 108.800 0.063 0.000 2.198 69 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.260 69 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.260 69 G C -0.058 174.858 174.900 0.028 0.000 1.025 69 G CA 0.649 45.789 45.100 0.067 0.000 0.769 69 G HN 1.374 nan 8.290 nan 0.000 0.507 70 E N -1.003 119.265 120.200 0.114 0.000 2.266 70 E HA 0.670 5.020 4.350 -0.001 0.000 0.277 70 E C 0.729 177.593 176.600 0.440 0.000 1.018 70 E CA -0.738 55.745 56.400 0.140 0.000 0.840 70 E CB 0.937 30.615 29.700 -0.037 0.000 1.082 70 E HN 0.406 nan 8.360 nan 0.000 0.395 71 H N 2.565 121.797 119.070 0.270 0.000 2.176 71 H HA 0.345 4.901 4.556 -0.001 0.000 0.228 71 H C -0.526 175.064 175.328 0.438 0.000 0.879 71 H CA 0.017 56.282 56.048 0.361 0.000 1.027 71 H CB 0.547 30.407 29.762 0.163 0.000 1.356 71 H HN 0.374 nan 8.280 nan 0.000 0.425 72 N N 1.178 120.005 118.700 0.212 0.000 2.443 72 N HA 0.118 4.858 4.740 -0.001 0.000 0.269 72 N C 0.377 175.891 175.510 0.007 0.000 0.985 72 N CA -0.137 52.980 53.050 0.112 0.000 0.921 72 N CB 1.304 39.867 38.487 0.127 0.000 1.195 72 N HN 0.381 nan 8.380 nan 0.000 0.492 73 L N 2.294 123.456 121.223 -0.103 0.000 2.362 73 L HA 0.026 4.366 4.340 -0.001 0.000 0.219 73 L C 1.046 177.870 176.870 -0.078 0.000 1.134 73 L CA 0.700 55.414 54.840 -0.209 0.000 0.807 73 L CB -0.036 41.821 42.059 -0.337 0.000 0.927 73 L HN 0.497 nan 8.230 nan 0.000 0.447 74 N N -0.218 118.467 118.700 -0.025 0.000 2.187 74 N HA 0.064 4.804 4.740 -0.001 0.000 0.212 74 N C -0.079 175.439 175.510 0.014 0.000 1.152 74 N CA 0.049 53.098 53.050 -0.002 0.000 0.872 74 N CB 0.904 39.395 38.487 0.006 0.000 1.025 74 N HN 0.501 nan 8.380 nan 0.000 0.514 75 Q N -0.254 119.559 119.800 0.023 0.000 2.462 75 Q HA 0.284 4.623 4.340 -0.001 0.000 0.285 75 Q C -1.535 174.487 176.000 0.036 0.000 1.035 75 Q CA -0.902 54.919 55.803 0.031 0.000 0.799 75 Q CB 1.095 29.856 28.738 0.038 0.000 1.452 75 Q HN -0.209 nan 8.270 nan 0.000 0.404 76 N N 1.346 120.065 118.700 0.032 0.000 2.431 76 N HA 0.076 4.815 4.740 -0.001 0.000 0.265 76 N C -0.272 175.248 175.510 0.017 0.000 1.184 76 N CA 0.214 53.284 53.050 0.033 0.000 0.943 76 N CB 0.522 39.025 38.487 0.027 0.000 1.080 76 N HN 0.624 nan 8.380 nan 0.000 0.477 77 N N 2.822 121.525 118.700 0.004 0.000 2.424 77 N HA 0.053 4.793 4.740 -0.001 0.000 0.178 77 N C 0.658 176.115 175.510 -0.089 0.000 1.060 77 N CA 0.813 53.844 53.050 -0.031 0.000 0.901 77 N CB 0.119 38.588 38.487 -0.029 0.000 0.979 77 N HN 0.787 nan 8.380 nan 0.000 0.451 78 G N 0.849 109.607 108.800 -0.070 0.000 2.143 78 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.248 78 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.248 78 G C 0.765 175.581 174.900 -0.140 0.000 0.991 78 G CA 1.219 46.271 45.100 -0.079 0.000 0.689 78 G HN 0.488 nan 8.290 nan 0.000 0.522 79 T N -3.108 111.329 114.554 -0.196 0.000 3.041 79 T HA 0.433 4.782 4.350 -0.001 0.000 0.276 79 T C 0.413 175.001 174.700 -0.187 0.000 0.948 79 T CA 0.553 62.490 62.100 -0.271 0.000 0.885 79 T CB 0.843 69.334 68.868 -0.630 0.000 1.175 79 T HN 0.307 nan 8.240 nan 0.000 0.529 80 E N 2.120 122.201 120.200 -0.199 0.000 2.383 80 E HA 0.451 4.801 4.350 -0.001 0.000 0.264 80 E C -0.352 176.020 176.600 -0.380 0.000 1.050 80 E CA 0.091 56.282 56.400 -0.349 0.000 0.896 80 E CB 0.540 29.907 29.700 -0.555 0.000 0.982 80 E HN 0.479 nan 8.360 nan 0.000 0.424 81 Q N 1.651 121.199 119.800 -0.420 0.000 2.340 81 Q HA 0.404 4.744 4.340 -0.001 0.000 0.268 81 Q C -1.257 174.465 176.000 -0.463 0.000 1.031 81 Q CA -0.659 54.950 55.803 -0.323 0.000 0.804 81 Q CB 1.544 30.199 28.738 -0.137 0.000 1.286 81 Q HN 0.505 nan 8.270 nan 0.000 0.448 82 Y N 0.654 120.884 120.300 -0.116 0.000 2.331 82 Y HA 0.600 5.149 4.550 -0.001 0.000 0.338 82 Y C -0.302 175.499 175.900 -0.166 0.000 0.992 82 Y CA -0.918 57.071 58.100 -0.185 0.000 1.121 82 Y CB 1.768 40.084 38.460 -0.241 0.000 1.184 82 Y HN 0.348 nan 8.280 nan 0.000 0.469 83 V N 2.928 122.808 119.914 -0.057 0.000 2.808 83 V HA 0.794 4.913 4.120 -0.001 0.000 0.308 83 V C -0.046 175.992 176.094 -0.094 0.000 1.099 83 V CA -0.559 61.700 62.300 -0.068 0.000 0.920 83 V CB 1.793 33.576 31.823 -0.066 0.000 1.014 83 V HN 0.897 nan 8.190 nan 0.000 0.425 84 G N 4.039 112.796 108.800 -0.071 0.000 2.569 84 G HA2 0.468 4.427 3.960 -0.001 0.000 0.249 84 G HA3 0.468 4.427 3.960 -0.001 0.000 0.249 84 G C -0.524 174.347 174.900 -0.049 0.000 1.216 84 G CA -0.341 44.730 45.100 -0.049 0.000 0.845 84 G HN 0.883 nan 8.290 nan 0.000 0.568 85 V N 1.215 121.116 119.914 -0.022 0.000 2.385 85 V HA 0.150 4.270 4.120 -0.001 0.000 0.269 85 V C 1.137 177.210 176.094 -0.035 0.000 1.043 85 V CA -0.056 62.224 62.300 -0.034 0.000 0.906 85 V CB 1.137 32.961 31.823 0.001 0.000 0.995 85 V HN 0.999 nan 8.190 nan 0.000 0.467 86 Q N 4.257 124.007 119.800 -0.084 0.000 2.297 86 Q HA 0.175 4.515 4.340 -0.001 0.000 0.203 86 Q C 0.732 176.690 176.000 -0.069 0.000 0.931 86 Q CA 0.800 56.555 55.803 -0.080 0.000 0.885 86 Q CB 0.532 29.196 28.738 -0.124 0.000 0.991 86 Q HN 0.679 nan 8.270 nan 0.000 0.498 87 K N 0.236 120.580 120.400 -0.093 0.000 2.542 87 K HA 0.430 4.750 4.320 -0.001 0.000 0.259 87 K C -1.799 174.804 176.600 0.006 0.000 0.932 87 K CA -0.504 55.759 56.287 -0.040 0.000 0.820 87 K CB 1.590 34.059 32.500 -0.051 0.000 1.345 87 K HN 0.058 nan 8.250 nan 0.000 0.432 88 I N 3.757 124.363 120.570 0.061 0.000 2.418 88 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 88 I C -0.867 175.336 176.117 0.144 0.000 1.008 88 I CA -1.148 60.213 61.300 0.103 0.000 1.104 88 I CB 2.054 40.102 38.000 0.080 0.000 1.264 88 I HN 0.207 nan 8.210 nan 0.000 0.438 89 V N 7.285 127.321 119.914 0.203 0.000 2.326 89 V HA 0.319 4.438 4.120 -0.001 0.000 0.281 89 V C 0.105 176.388 176.094 0.315 0.000 1.015 89 V CA -0.663 61.773 62.300 0.227 0.000 0.823 89 V CB 1.586 33.521 31.823 0.187 0.000 1.009 89 V HN 0.391 nan 8.190 nan 0.000 0.436 90 V N 3.886 123.959 119.914 0.265 0.000 2.686 90 V HA 0.276 4.396 4.120 -0.001 0.000 0.295 90 V C 0.606 176.885 176.094 0.308 0.000 1.057 90 V CA -0.680 61.761 62.300 0.234 0.000 1.012 90 V CB 1.326 33.249 31.823 0.167 0.000 1.006 90 V HN 0.824 nan 8.190 nan 0.000 0.477 91 H N 7.365 126.443 119.070 0.014 0.000 3.034 91 H HA 0.035 4.591 4.556 -0.001 0.000 0.324 91 H C -1.597 173.761 175.328 0.051 0.000 1.015 91 H CA -1.151 54.766 56.048 -0.218 0.000 1.429 91 H CB 1.609 31.011 29.762 -0.600 0.000 1.429 91 H HN 0.382 nan 8.280 nan 0.000 0.585 92 P HA -0.135 nan 4.420 nan 0.000 0.225 92 P C 0.843 178.279 177.300 0.228 0.000 1.148 92 P CA 1.304 64.447 63.100 0.072 0.000 0.779 92 P CB -0.087 31.568 31.700 -0.075 0.000 0.780 93 Y N -2.460 117.942 120.300 0.169 0.000 2.482 93 Y HA 0.041 4.591 4.550 -0.001 0.000 0.270 93 Y C 1.406 177.247 175.900 -0.097 0.000 1.152 93 Y CA -1.033 56.931 58.100 -0.226 0.000 1.292 93 Y CB 0.146 37.996 38.460 -1.016 0.000 1.070 93 Y HN 0.000 nan 8.280 nan 0.000 0.528 94 W N 3.184 124.555 121.300 0.119 0.000 2.257 94 W HA -0.046 4.613 4.660 -0.001 0.000 0.337 94 W C -0.806 175.756 176.519 0.072 0.000 1.321 94 W CA 0.436 57.849 57.345 0.114 0.000 1.267 94 W CB 0.554 30.078 29.460 0.106 0.000 1.187 94 W HN 0.067 nan 8.180 nan 0.000 0.565 95 N N 3.757 121.883 118.700 -0.957 0.000 2.504 95 N HA 0.135 4.875 4.740 -0.001 0.000 0.280 95 N C 0.426 175.108 175.510 -1.380 0.000 1.052 95 N CA -0.306 52.202 53.050 -0.903 0.000 0.887 95 N CB 1.494 39.705 38.487 -0.461 0.000 1.323 95 N HN 0.345 nan 8.380 nan 0.000 0.509 96 T N 0.976 114.895 114.554 -1.058 0.000 2.849 96 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 96 T C 0.547 175.021 174.700 -0.376 0.000 1.066 96 T CA 1.113 62.858 62.100 -0.592 0.000 1.130 96 T CB 0.006 68.840 68.868 -0.057 0.000 0.864 96 T HN 0.480 nan 8.240 nan 0.000 0.481 97 D N 0.692 120.887 120.400 -0.342 0.000 2.371 97 D HA 0.083 4.722 4.640 -0.001 0.000 0.221 97 D C 0.735 176.893 176.300 -0.237 0.000 0.986 97 D CA 0.761 54.627 54.000 -0.224 0.000 0.899 97 D CB 0.102 40.795 40.800 -0.178 0.000 0.902 97 D HN 0.387 nan 8.370 nan 0.000 0.530 98 D N -2.675 117.521 120.400 -0.339 0.000 3.057 98 D HA 0.525 5.164 4.640 -0.001 0.000 0.328 98 D C -0.039 176.090 176.300 -0.286 0.000 1.317 98 D CA 0.307 54.143 54.000 -0.274 0.000 0.973 98 D CB 0.908 41.570 40.800 -0.230 0.000 1.424 98 D HN -0.154 nan 8.370 nan 0.000 0.569 99 A N -1.300 121.499 122.820 -0.034 0.000 3.624 99 A HA 0.293 4.612 4.320 -0.001 0.000 0.225 99 A C 1.470 179.073 177.584 0.032 0.000 0.899 99 A CA 1.383 53.433 52.037 0.023 0.000 1.848 99 A CB -2.233 16.790 19.000 0.038 0.000 0.804 99 A HN 2.016 nan 8.150 nan 0.000 0.720 100 G N -2.568 106.279 108.800 0.078 0.000 2.512 100 G HA2 0.234 4.193 3.960 -0.001 0.000 0.210 100 G HA3 0.234 4.193 3.960 -0.001 0.000 0.210 100 G C 0.403 175.404 174.900 0.168 0.000 1.295 100 G CA 0.597 45.693 45.100 -0.006 0.000 0.934 100 G HN 1.913 nan 8.290 nan 0.000 0.554 101 Y N -1.434 118.919 120.300 0.089 0.000 4.490 101 Y HA -0.177 4.373 4.550 -0.001 0.000 0.233 101 Y C 0.878 176.709 175.900 -0.115 0.000 1.101 101 Y CA 0.987 59.005 58.100 -0.136 0.000 2.010 101 Y CB -1.449 36.977 38.460 -0.057 0.000 1.622 101 Y HN 0.704 nan 8.280 nan 0.000 0.675 102 D N 1.890 122.259 120.400 -0.051 0.000 2.551 102 D HA 0.444 5.083 4.640 -0.001 0.000 0.223 102 D C -0.145 175.897 176.300 -0.430 0.000 1.144 102 D CA 0.500 54.289 54.000 -0.352 0.000 1.025 102 D CB -0.291 40.431 40.800 -0.130 0.000 1.085 102 D HN 0.456 nan 8.370 nan 0.000 0.506 103 I N 0.703 120.980 120.570 -0.488 0.000 2.787 103 I HA 0.627 4.796 4.170 -0.001 0.000 0.294 103 I C -1.923 174.052 176.117 -0.237 0.000 1.365 103 I CA -0.567 60.500 61.300 -0.388 0.000 1.029 103 I CB 1.729 39.386 38.000 -0.573 0.000 1.313 103 I HN 0.215 nan 8.210 nan 0.000 0.431 104 A N 7.113 129.924 122.820 -0.016 0.000 2.594 104 A HA 0.806 5.126 4.320 -0.001 0.000 0.295 104 A C -2.127 175.613 177.584 0.260 0.000 1.071 104 A CA -0.543 51.602 52.037 0.179 0.000 0.685 104 A CB 1.785 20.797 19.000 0.020 0.000 1.285 104 A HN 0.606 nan 8.150 nan 0.000 0.405 105 L N 1.541 122.958 121.223 0.325 0.000 2.346 105 L HA 0.587 4.927 4.340 -0.001 0.000 0.276 105 L C -1.013 176.071 176.870 0.357 0.000 1.006 105 L CA -0.567 54.450 54.840 0.296 0.000 0.817 105 L CB 1.689 43.829 42.059 0.135 0.000 1.272 105 L HN 0.606 nan 8.230 nan 0.000 0.421 106 L N 3.488 124.906 121.223 0.324 0.000 2.305 106 L HA 0.542 4.882 4.340 -0.001 0.000 0.284 106 L C -0.067 176.771 176.870 -0.054 0.000 1.013 106 L CA -0.522 54.403 54.840 0.142 0.000 0.819 106 L CB 1.741 43.841 42.059 0.067 0.000 1.227 106 L HN 0.567 nan 8.230 nan 0.000 0.417 107 R N 3.695 123.918 120.500 -0.462 0.000 2.265 107 R HA 0.513 4.852 4.340 -0.001 0.000 0.314 107 R C -0.739 175.261 176.300 -0.501 0.000 1.053 107 R CA -0.500 54.968 56.100 -1.053 0.000 0.931 107 R CB 0.664 30.159 30.300 -1.342 0.000 1.024 107 R HN 0.594 nan 8.270 nan 0.000 0.457 108 L N 3.718 124.684 121.223 -0.428 0.000 2.418 108 L HA 0.260 4.599 4.340 -0.001 0.000 0.265 108 L C 1.468 178.214 176.870 -0.206 0.000 1.143 108 L CA -0.344 54.358 54.840 -0.232 0.000 0.809 108 L CB 1.241 43.202 42.059 -0.163 0.000 1.124 108 L HN 0.818 nan 8.230 nan 0.000 0.456 109 A N 1.802 124.543 122.820 -0.132 0.000 2.015 109 A HA -0.037 4.282 4.320 -0.001 0.000 0.219 109 A C 0.748 178.279 177.584 -0.089 0.000 1.163 109 A CA 1.129 53.105 52.037 -0.101 0.000 0.646 109 A CB -0.087 18.876 19.000 -0.063 0.000 0.806 109 A HN 0.789 nan 8.150 nan 0.000 0.448 110 Q N -1.369 118.380 119.800 -0.085 0.000 2.451 110 Q HA 0.565 4.905 4.340 -0.001 0.000 0.281 110 Q C -0.896 175.062 176.000 -0.069 0.000 1.099 110 Q CA -0.341 55.423 55.803 -0.065 0.000 0.806 110 Q CB 2.061 30.773 28.738 -0.043 0.000 1.419 110 Q HN 0.151 nan 8.270 nan 0.000 0.427 111 S N 0.677 116.347 115.700 -0.050 0.000 2.523 111 S HA 0.414 4.883 4.470 -0.001 0.000 0.275 111 S C -0.087 174.500 174.600 -0.021 0.000 1.281 111 S CA -0.748 57.431 58.200 -0.035 0.000 1.050 111 S CB 0.394 63.583 63.200 -0.018 0.000 0.937 111 S HN 0.450 nan 8.310 nan 0.000 0.492 112 V N 2.368 122.272 119.914 -0.015 0.000 2.953 112 V HA 0.544 4.663 4.120 -0.001 0.000 0.304 112 V C 0.317 176.413 176.094 0.004 0.000 1.073 112 V CA -0.508 61.786 62.300 -0.010 0.000 1.064 112 V CB 0.718 32.535 31.823 -0.009 0.000 1.047 112 V HN 0.683 nan 8.190 nan 0.000 0.478 113 T N 4.842 119.399 114.554 0.006 0.000 2.799 113 T HA 0.566 4.915 4.350 -0.001 0.000 0.286 113 T C -0.084 174.630 174.700 0.023 0.000 0.973 113 T CA -0.277 61.831 62.100 0.013 0.000 1.035 113 T CB 0.748 69.623 68.868 0.012 0.000 0.932 113 T HN 0.601 nan 8.240 nan 0.000 0.469 114 L N 4.426 125.663 121.223 0.023 0.000 2.350 114 L HA 0.560 4.899 4.340 -0.001 0.000 0.275 114 L C 0.449 177.331 176.870 0.019 0.000 1.099 114 L CA -0.621 54.234 54.840 0.025 0.000 0.808 114 L CB 0.612 42.683 42.059 0.020 0.000 1.149 114 L HN 0.821 nan 8.230 nan 0.000 0.442 115 N N -0.992 117.716 118.700 0.014 0.000 3.449 115 N HA 0.122 4.861 4.740 -0.001 0.000 0.312 115 N C -0.063 175.389 175.510 -0.097 0.000 1.557 115 N CA -0.632 52.409 53.050 -0.015 0.000 0.864 115 N CB 0.409 38.922 38.487 0.043 0.000 1.799 115 N HN 0.180 nan 8.380 nan 0.000 0.554 116 S N -1.412 114.135 115.700 -0.255 0.000 2.419 116 S HA -0.059 4.410 4.470 -0.001 0.000 0.233 116 S C 0.614 174.894 174.600 -0.533 0.000 1.016 116 S CA 1.193 59.109 58.200 -0.473 0.000 0.974 116 S CB -0.656 62.103 63.200 -0.736 0.000 0.786 116 S HN 0.528 nan 8.310 nan 0.000 0.492 117 Y N -0.096 120.194 120.300 -0.016 0.000 2.449 117 Y HA 0.385 4.935 4.550 -0.001 0.000 0.254 117 Y C 0.138 176.053 175.900 0.024 0.000 1.140 117 Y CA -0.302 57.798 58.100 0.001 0.000 1.272 117 Y CB 0.648 39.110 38.460 0.002 0.000 1.114 117 Y HN -0.055 nan 8.280 nan 0.000 0.525 118 V N 1.800 121.781 119.914 0.112 0.000 2.509 118 V HA 0.383 4.503 4.120 -0.001 0.000 0.289 118 V C -0.794 175.334 176.094 0.056 0.000 1.026 118 V CA -0.764 61.593 62.300 0.094 0.000 0.872 118 V CB 1.319 33.192 31.823 0.084 0.000 1.017 118 V HN 0.005 nan 8.190 nan 0.000 0.436 119 Q N 3.108 122.948 119.800 0.066 0.000 2.456 119 Q HA 0.619 4.959 4.340 -0.001 0.000 0.284 119 Q C -0.970 175.078 176.000 0.080 0.000 1.061 119 Q CA -0.773 55.063 55.803 0.055 0.000 0.799 119 Q CB 3.345 32.105 28.738 0.036 0.000 1.445 119 Q HN 0.593 nan 8.270 nan 0.000 0.411 120 L N 0.646 121.913 121.223 0.073 0.000 2.439 120 L HA 0.407 4.747 4.340 -0.001 0.000 0.269 120 L C 1.002 177.934 176.870 0.102 0.000 1.179 120 L CA -0.377 54.515 54.840 0.086 0.000 0.828 120 L CB 0.360 42.462 42.059 0.071 0.000 1.106 120 L HN 0.655 nan 8.230 nan 0.000 0.467 121 G N 1.866 110.736 108.800 0.116 0.000 2.390 121 G HA2 0.403 4.363 3.960 -0.001 0.000 0.270 121 G HA3 0.403 4.363 3.960 -0.001 0.000 0.270 121 G C -0.314 174.652 174.900 0.111 0.000 1.211 121 G CA -0.444 44.739 45.100 0.139 0.000 0.842 121 G HN 0.331 nan 8.290 nan 0.000 0.519 122 V N 3.488 123.480 119.914 0.129 0.000 2.508 122 V HA 0.190 4.310 4.120 -0.001 0.000 0.281 122 V C 0.594 176.732 176.094 0.074 0.000 1.041 122 V CA -0.073 62.287 62.300 0.099 0.000 1.016 122 V CB 0.691 32.588 31.823 0.124 0.000 0.984 122 V HN 0.451 nan 8.190 nan 0.000 0.478 123 L N 7.183 128.424 121.223 0.030 0.000 2.344 123 L HA 0.559 4.899 4.340 -0.001 0.000 0.272 123 L C -1.970 174.861 176.870 -0.065 0.000 1.035 123 L CA -1.799 53.028 54.840 -0.022 0.000 0.807 123 L CB 1.954 44.006 42.059 -0.012 0.000 1.237 123 L HN 0.453 nan 8.230 nan 0.000 0.442 124 P HA 0.214 nan 4.420 nan 0.000 0.274 124 P C -0.387 176.853 177.300 -0.100 0.000 1.246 124 P CA -0.466 62.508 63.100 -0.210 0.000 0.795 124 P CB 0.409 31.774 31.700 -0.557 0.000 1.006 125 R N 0.952 121.422 120.500 -0.051 0.000 2.643 125 R HA 0.453 4.792 4.340 -0.001 0.000 0.270 125 R C 0.869 177.150 176.300 -0.031 0.000 1.061 125 R CA 0.171 56.255 56.100 -0.027 0.000 1.107 125 R CB -1.154 29.141 30.300 -0.008 0.000 0.999 125 R HN 0.765 nan 8.270 nan 0.000 0.460 126 A N 0.513 123.320 122.820 -0.021 0.000 2.584 126 A HA 0.445 4.765 4.320 -0.001 0.000 0.239 126 A C 1.860 179.431 177.584 -0.022 0.000 1.043 126 A CA 1.121 53.146 52.037 -0.020 0.000 0.756 126 A CB -0.625 18.368 19.000 -0.013 0.000 0.963 126 A HN 2.606 nan 8.150 nan 0.000 0.511 127 G N 2.051 110.833 108.800 -0.030 0.000 2.199 127 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 127 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 127 G C 0.495 175.388 174.900 -0.013 0.000 0.982 127 G CA 0.479 45.561 45.100 -0.030 0.000 0.632 127 G HN 1.260 nan 8.290 nan 0.000 0.529 128 T N 2.540 117.095 114.554 0.001 0.000 2.867 128 T HA 0.476 4.825 4.350 -0.001 0.000 0.297 128 T C 0.481 175.221 174.700 0.067 0.000 0.989 128 T CA 0.436 62.560 62.100 0.040 0.000 1.159 128 T CB 0.892 69.801 68.868 0.069 0.000 0.928 128 T HN 0.273 nan 8.240 nan 0.000 0.538 129 I N 3.923 124.525 120.570 0.053 0.000 2.509 129 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 129 I C 0.132 176.267 176.117 0.031 0.000 1.020 129 I CA -0.873 60.454 61.300 0.045 0.000 1.088 129 I CB 1.679 39.685 38.000 0.011 0.000 1.267 129 I HN 0.477 nan 8.210 nan 0.000 0.430 130 L N 4.253 125.479 121.223 0.005 0.000 2.371 130 L HA 0.457 4.796 4.340 -0.001 0.000 0.272 130 L C 0.945 177.791 176.870 -0.041 0.000 1.124 130 L CA -0.440 54.366 54.840 -0.056 0.000 0.816 130 L CB 1.089 43.063 42.059 -0.140 0.000 1.129 130 L HN 0.723 nan 8.230 nan 0.000 0.448 131 A N 2.787 125.582 122.820 -0.042 0.000 2.520 131 A HA 0.004 4.323 4.320 -0.001 0.000 0.235 131 A C 0.246 177.807 177.584 -0.040 0.000 1.065 131 A CA -0.214 51.804 52.037 -0.031 0.000 0.764 131 A CB -0.128 18.855 19.000 -0.028 0.000 1.002 131 A HN 0.815 nan 8.150 nan 0.000 0.502 132 N N 0.743 119.425 118.700 -0.029 0.000 2.353 132 N HA -0.057 4.682 4.740 -0.001 0.000 0.248 132 N C 0.601 176.088 175.510 -0.037 0.000 1.240 132 N CA 1.501 54.530 53.050 -0.035 0.000 0.862 132 N CB -0.018 38.451 38.487 -0.031 0.000 1.086 132 N HN 0.771 nan 8.380 nan 0.000 0.453 133 N N 0.070 118.743 118.700 -0.045 0.000 2.782 133 N HA -0.215 4.525 4.740 -0.001 0.000 0.251 133 N C -1.315 174.163 175.510 -0.054 0.000 1.101 133 N CA 0.973 53.998 53.050 -0.041 0.000 0.764 133 N CB -1.324 37.157 38.487 -0.010 0.000 1.122 133 N HN 0.448 nan 8.380 nan 0.000 0.561 134 S N 1.073 116.721 115.700 -0.085 0.000 2.562 134 S HA 0.273 4.742 4.470 -0.001 0.000 0.281 134 S C -2.245 172.271 174.600 -0.139 0.000 1.333 134 S CA -0.587 57.552 58.200 -0.100 0.000 1.052 134 S CB 0.962 64.080 63.200 -0.138 0.000 0.884 134 S HN 0.186 nan 8.310 nan 0.000 0.506 135 P HA 0.339 nan 4.420 nan 0.000 0.276 135 P C -1.011 176.226 177.300 -0.105 0.000 1.253 135 P CA -0.243 62.822 63.100 -0.058 0.000 0.766 135 P CB 0.047 31.862 31.700 0.192 0.000 0.845 136 c N 3.619 122.027 118.600 -0.320 0.000 3.090 136 c HA 0.545 5.114 4.570 -0.001 0.000 0.305 136 c C -0.835 173.065 174.090 -0.317 0.000 1.292 136 c CA -0.491 55.739 56.329 -0.165 0.000 1.482 136 c CB 1.395 43.745 42.510 -0.266 0.000 1.897 136 c HN 0.499 nan 8.230 nan 0.000 0.469 137 Y N 0.907 121.198 120.300 -0.016 0.000 2.376 137 Y HA 0.635 5.184 4.550 -0.001 0.000 0.340 137 Y C 0.202 175.975 175.900 -0.212 0.000 0.965 137 Y CA -0.486 57.549 58.100 -0.108 0.000 1.078 137 Y CB 1.245 39.591 38.460 -0.190 0.000 1.193 137 Y HN 0.633 nan 8.280 nan 0.000 0.452 138 I N 3.548 124.108 120.570 -0.017 0.000 2.532 138 I HA 0.429 4.599 4.170 -0.001 0.000 0.292 138 I C -0.308 175.746 176.117 -0.105 0.000 1.014 138 I CA -0.051 61.227 61.300 -0.037 0.000 1.340 138 I CB 0.852 38.917 38.000 0.107 0.000 1.422 138 I HN 0.790 nan 8.210 nan 0.000 0.528 139 T N 2.754 117.205 114.554 -0.171 0.000 2.906 139 T HA 0.926 5.275 4.350 -0.001 0.000 0.295 139 T C -0.383 174.206 174.700 -0.185 0.000 1.061 139 T CA -0.490 61.454 62.100 -0.260 0.000 1.000 139 T CB 1.901 70.490 68.868 -0.464 0.000 1.103 139 T HN 1.054 nan 8.240 nan 0.000 0.486 140 G N -0.080 108.546 108.800 -0.289 0.000 2.320 140 G HA2 0.342 4.302 3.960 -0.001 0.000 0.297 140 G HA3 0.342 4.302 3.960 -0.001 0.000 0.297 140 G C -1.167 173.532 174.900 -0.335 0.000 1.344 140 G CA -0.852 44.099 45.100 -0.249 0.000 0.851 140 G HN 0.674 nan 8.290 nan 0.000 0.567 141 W N 1.149 122.399 121.300 -0.082 0.000 3.102 141 W HA 0.375 5.034 4.660 -0.001 0.000 0.401 141 W C 1.206 177.646 176.519 -0.131 0.000 1.070 141 W CA -0.091 57.128 57.345 -0.209 0.000 1.921 141 W CB 0.763 29.904 29.460 -0.532 0.000 1.118 141 W HN 0.832 nan 8.180 nan 0.000 0.647 142 G N 1.076 109.978 108.800 0.171 0.000 2.712 142 G HA2 0.242 4.202 3.960 -0.001 0.000 0.258 142 G HA3 0.242 4.202 3.960 -0.001 0.000 0.258 142 G C 0.174 175.144 174.900 0.117 0.000 1.241 142 G CA -0.649 44.554 45.100 0.173 0.000 0.923 142 G HN -0.037 nan 8.290 nan 0.000 0.548 143 L N -0.234 121.057 121.223 0.114 0.000 2.543 143 L HA 0.021 4.360 4.340 -0.001 0.000 0.285 143 L C 2.009 178.920 176.870 0.068 0.000 1.236 143 L CA 0.549 55.442 54.840 0.087 0.000 0.871 143 L CB 0.364 42.472 42.059 0.083 0.000 1.121 143 L HN 0.784 nan 8.230 nan 0.000 0.501 144 T N -1.237 113.352 114.554 0.058 0.000 3.107 144 T HA 0.203 4.552 4.350 -0.001 0.000 0.249 144 T C 0.740 175.467 174.700 0.045 0.000 1.096 144 T CA -0.163 61.965 62.100 0.048 0.000 1.012 144 T CB 0.221 69.115 68.868 0.043 0.000 0.977 144 T HN 0.505 nan 8.240 nan 0.000 0.527 148 N N 0.479 119.205 118.700 0.044 0.000 2.725 148 N HA -0.158 4.581 4.740 -0.001 0.000 0.249 148 N C 0.564 176.100 175.510 0.043 0.000 1.103 148 N CA 1.481 54.556 53.050 0.042 0.000 0.707 148 N CB -0.892 37.614 38.487 0.033 0.000 1.043 148 N HN 0.918 nan 8.380 nan 0.000 0.553 149 G N -0.245 108.584 108.800 0.048 0.000 2.945 149 G HA2 0.528 4.488 3.960 -0.001 0.000 0.156 149 G HA3 0.528 4.488 3.960 -0.001 0.000 0.156 149 G C 0.011 174.944 174.900 0.055 0.000 1.375 149 G CA 0.057 45.185 45.100 0.047 0.000 1.039 149 G HN 0.338 nan 8.290 nan 0.000 0.586 150 Q N -1.105 118.728 119.800 0.056 0.000 2.451 150 Q HA 0.619 4.959 4.340 -0.001 0.000 0.281 150 Q C -0.897 175.146 176.000 0.071 0.000 1.099 150 Q CA -0.910 54.931 55.803 0.063 0.000 0.806 150 Q CB 1.842 30.612 28.738 0.053 0.000 1.419 150 Q HN 0.362 nan 8.270 nan 0.000 0.427 151 L N 1.450 122.722 121.223 0.082 0.000 2.499 151 L HA 0.282 4.622 4.340 -0.001 0.000 0.281 151 L C 0.500 177.416 176.870 0.077 0.000 1.234 151 L CA -0.165 54.729 54.840 0.089 0.000 0.839 151 L CB 0.223 42.334 42.059 0.086 0.000 1.104 151 L HN 0.854 nan 8.230 nan 0.000 0.500 152 A N 2.441 125.317 122.820 0.093 0.000 2.445 152 A HA 0.142 4.461 4.320 -0.001 0.000 0.242 152 A C 0.870 178.538 177.584 0.140 0.000 1.075 152 A CA -0.171 51.925 52.037 0.097 0.000 0.777 152 A CB 0.496 19.537 19.000 0.067 0.000 1.013 152 A HN 0.910 nan 8.150 nan 0.000 0.493 153 Q N 0.167 120.028 119.800 0.102 0.000 2.033 153 Q HA -0.026 4.314 4.340 -0.001 0.000 0.196 153 Q C 0.706 176.810 176.000 0.173 0.000 0.970 153 Q CA 1.548 57.411 55.803 0.101 0.000 0.828 153 Q CB -0.306 28.467 28.738 0.057 0.000 0.895 153 Q HN 0.938 nan 8.270 nan 0.000 0.440 154 T N -0.955 113.645 114.554 0.077 0.000 2.902 154 T HA 0.431 4.781 4.350 -0.001 0.000 0.283 154 T C -0.120 174.415 174.700 -0.276 0.000 1.009 154 T CA -0.929 61.101 62.100 -0.117 0.000 1.051 154 T CB 1.400 70.169 68.868 -0.165 0.000 0.999 154 T HN 0.026 nan 8.240 nan 0.000 0.474 155 L N 2.692 123.542 121.223 -0.621 0.000 2.578 155 L HA 0.181 4.521 4.340 -0.001 0.000 0.279 155 L C 0.080 176.685 176.870 -0.441 0.000 1.227 155 L CA 0.856 55.129 54.840 -0.945 0.000 0.900 155 L CB -0.079 41.507 42.059 -0.787 0.000 1.144 155 L HN 0.643 nan 8.230 nan 0.000 0.496 156 Q N 4.550 124.113 119.800 -0.396 0.000 2.297 156 Q HA 0.452 4.791 4.340 -0.001 0.000 0.268 156 Q C -1.075 174.848 176.000 -0.129 0.000 1.045 156 Q CA -0.592 55.114 55.803 -0.162 0.000 0.861 156 Q CB 2.059 30.736 28.738 -0.101 0.000 1.344 156 Q HN 0.759 nan 8.270 nan 0.000 0.452 157 Q N -0.721 119.070 119.800 -0.014 0.000 2.397 157 Q HA 0.888 5.228 4.340 -0.001 0.000 0.275 157 Q C -1.660 174.439 176.000 0.165 0.000 1.090 157 Q CA -1.124 54.698 55.803 0.032 0.000 0.809 157 Q CB 2.306 31.083 28.738 0.065 0.000 1.362 157 Q HN 0.533 nan 8.270 nan 0.000 0.431 158 A N 1.725 124.682 122.820 0.229 0.000 2.486 158 A HA 0.484 4.803 4.320 -0.001 0.000 0.300 158 A C -2.112 175.588 177.584 0.193 0.000 1.048 158 A CA -0.670 51.510 52.037 0.239 0.000 0.696 158 A CB 1.323 20.396 19.000 0.123 0.000 1.278 158 A HN 0.725 nan 8.150 nan 0.000 0.405 159 Y N 2.667 122.930 120.300 -0.062 0.000 2.480 159 Y HA 0.564 5.114 4.550 -0.001 0.000 0.341 159 Y C -0.762 175.017 175.900 -0.201 0.000 1.031 159 Y CA -0.235 57.599 58.100 -0.443 0.000 1.295 159 Y CB 0.375 38.611 38.460 -0.372 0.000 1.162 159 Y HN 0.483 nan 8.280 nan 0.000 0.523 160 L N 10.250 131.103 121.223 -0.618 0.000 2.427 160 L HA 0.377 4.716 4.340 -0.001 0.000 0.264 160 L C -2.465 174.085 176.870 -0.533 0.000 0.989 160 L CA -2.140 52.467 54.840 -0.390 0.000 0.865 160 L CB 1.724 43.690 42.059 -0.155 0.000 1.209 160 L HN 0.530 nan 8.230 nan 0.000 0.430 161 P HA 0.078 nan 4.420 nan 0.000 0.271 161 P C 0.060 177.242 177.300 -0.197 0.000 1.216 161 P CA -0.112 62.756 63.100 -0.386 0.000 0.776 161 P CB 0.808 32.369 31.700 -0.231 0.000 0.881 162 T N -0.494 113.957 114.554 -0.171 0.000 2.855 162 T HA 0.226 4.576 4.350 -0.001 0.000 0.314 162 T C 0.164 174.832 174.700 -0.053 0.000 1.077 162 T CA -0.408 61.630 62.100 -0.104 0.000 1.095 162 T CB 0.054 68.855 68.868 -0.110 0.000 0.987 162 T HN 0.170 nan 8.240 nan 0.000 0.546 163 V N 3.799 123.700 119.914 -0.021 0.000 2.376 163 V HA 0.312 4.431 4.120 -0.001 0.000 0.287 163 V C 0.064 176.134 176.094 -0.041 0.000 1.015 163 V CA -1.104 61.174 62.300 -0.037 0.000 0.834 163 V CB 0.996 32.815 31.823 -0.008 0.000 1.001 163 V HN 1.154 nan 8.190 nan 0.000 0.428 164 D N 2.821 123.191 120.400 -0.051 0.000 2.354 164 D HA -0.079 4.561 4.640 -0.001 0.000 0.238 164 D C 1.079 177.384 176.300 0.010 0.000 1.250 164 D CA -0.126 53.871 54.000 -0.005 0.000 0.911 164 D CB 0.664 41.464 40.800 0.000 0.000 1.163 164 D HN 0.470 nan 8.370 nan 0.000 0.456 165 Y N 0.754 121.029 120.300 -0.042 0.000 2.165 165 Y HA -0.194 4.355 4.550 -0.001 0.000 0.286 165 Y C 2.471 178.349 175.900 -0.037 0.000 1.155 165 Y CA 2.617 60.699 58.100 -0.029 0.000 1.164 165 Y CB -0.628 37.821 38.460 -0.018 0.000 0.978 165 Y HN 0.487 nan 8.280 nan 0.000 0.513 166 A N 0.315 123.133 122.820 -0.003 0.000 1.908 166 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 166 A C 2.268 179.723 177.584 -0.215 0.000 1.181 166 A CA 2.235 54.210 52.037 -0.104 0.000 0.627 166 A CB -1.076 17.923 19.000 -0.003 0.000 0.818 166 A HN 0.602 nan 8.150 nan 0.000 0.445 167 I N -1.656 118.770 120.570 -0.240 0.000 2.277 167 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 167 I C 2.583 178.379 176.117 -0.535 0.000 1.094 167 I CA 0.847 61.906 61.300 -0.402 0.000 1.393 167 I CB -0.397 37.326 38.000 -0.462 0.000 1.078 167 I HN 0.480 nan 8.210 nan 0.000 0.417 168 c N 1.030 119.407 118.600 -0.371 0.000 2.422 168 c HA -0.075 4.494 4.570 -0.001 0.000 0.279 168 c C 2.328 176.401 174.090 -0.028 0.000 1.305 168 c CA 1.193 57.433 56.329 -0.148 0.000 1.757 168 c CB -1.121 41.384 42.510 -0.008 0.000 1.962 168 c HN 0.565 nan 8.230 nan 0.000 0.499 169 S N 0.509 116.047 115.700 -0.271 0.000 3.812 169 S HA 0.230 4.699 4.470 -0.001 0.000 0.195 169 S C 1.054 175.578 174.600 -0.125 0.000 1.460 169 S CA 0.683 58.728 58.200 -0.258 0.000 1.052 169 S CB -0.302 62.439 63.200 -0.764 0.000 1.385 169 S HN 0.986 nan 8.310 nan 0.000 0.490 170 S N 0.141 115.879 115.700 0.064 0.000 2.569 170 S HA -0.358 4.111 4.470 -0.001 0.000 0.331 170 S C 0.718 175.225 174.600 -0.155 0.000 1.248 170 S CA 1.847 60.024 58.200 -0.039 0.000 1.168 170 S CB -1.481 61.689 63.200 -0.050 0.000 0.595 170 S HN 0.782 nan 8.310 nan 0.000 0.517 171 Y N -0.872 119.374 120.300 -0.091 0.000 3.115 171 Y HA 0.473 5.023 4.550 -0.001 0.000 0.252 171 Y C 1.911 177.699 175.900 -0.187 0.000 0.907 171 Y CA 0.021 58.043 58.100 -0.131 0.000 1.261 171 Y CB -0.659 37.798 38.460 -0.004 0.000 1.128 171 Y HN 0.208 nan 8.280 nan 0.000 0.541 172 W N 0.302 121.715 121.300 0.189 0.000 3.211 172 W HA 0.361 5.020 4.660 -0.001 0.000 0.292 172 W C 1.183 177.743 176.519 0.068 0.000 1.268 172 W CA 0.689 58.103 57.345 0.116 0.000 1.702 172 W CB -0.114 29.430 29.460 0.140 0.000 1.092 172 W HN 0.653 nan 8.180 nan 0.000 0.643 173 G N 1.353 110.291 108.800 0.229 0.000 2.582 173 G HA2 -0.457 3.503 3.960 -0.001 0.000 0.288 173 G HA3 -0.457 3.503 3.960 -0.001 0.000 0.288 173 G C 1.166 176.140 174.900 0.123 0.000 1.247 173 G CA 1.124 46.301 45.100 0.128 0.000 0.972 173 G HN 0.431 nan 8.290 nan 0.000 0.557 174 S N -1.235 114.527 115.700 0.104 0.000 2.507 174 S HA -0.006 4.463 4.470 -0.001 0.000 0.235 174 S C 2.073 176.743 174.600 0.116 0.000 0.988 174 S CA 2.172 60.429 58.200 0.096 0.000 0.944 174 S CB -0.391 62.851 63.200 0.070 0.000 0.762 174 S HN 0.988 nan 8.310 nan 0.000 0.526 175 T N 1.765 116.419 114.554 0.166 0.000 2.867 175 T HA 0.079 4.428 4.350 -0.001 0.000 0.268 175 T C 0.721 175.504 174.700 0.139 0.000 1.057 175 T CA 0.768 62.962 62.100 0.156 0.000 1.136 175 T CB -0.236 68.818 68.868 0.310 0.000 0.874 175 T HN 0.275 nan 8.240 nan 0.000 0.466 176 V N 2.629 122.640 119.914 0.162 0.000 2.546 176 V HA 0.302 4.422 4.120 -0.001 0.000 0.284 176 V C 0.095 176.312 176.094 0.206 0.000 1.050 176 V CA -0.507 61.865 62.300 0.119 0.000 0.981 176 V CB 1.378 33.235 31.823 0.057 0.000 0.990 176 V HN 0.170 nan 8.190 nan 0.000 0.474 177 K N 2.967 123.482 120.400 0.191 0.000 2.238 177 K HA 0.363 4.683 4.320 -0.001 0.000 0.239 177 K C 0.612 177.301 176.600 0.149 0.000 0.987 177 K CA -0.911 55.491 56.287 0.190 0.000 0.857 177 K CB 1.058 33.584 32.500 0.044 0.000 1.154 177 K HN 0.450 nan 8.250 nan 0.000 0.439 178 N N 0.414 119.056 118.700 -0.096 0.000 2.573 178 N HA -0.124 4.616 4.740 -0.001 0.000 0.187 178 N C 0.747 176.182 175.510 -0.126 0.000 1.107 178 N CA 0.889 53.777 53.050 -0.269 0.000 0.918 178 N CB 0.121 38.298 38.487 -0.517 0.000 0.966 178 N HN 0.519 nan 8.380 nan 0.000 0.448 179 S N -1.306 114.336 115.700 -0.096 0.000 2.701 179 S HA 0.210 4.680 4.470 -0.001 0.000 0.220 179 S C 0.431 175.041 174.600 0.017 0.000 0.954 179 S CA -0.222 57.928 58.200 -0.084 0.000 0.936 179 S CB -0.250 62.853 63.200 -0.162 0.000 0.777 179 S HN 0.136 nan 8.310 nan 0.000 0.518 180 M N 0.864 120.482 119.600 0.029 0.000 2.662 180 M HA 0.554 5.033 4.480 -0.001 0.000 0.310 180 M C -1.310 175.028 176.300 0.063 0.000 1.204 180 M CA -0.822 54.505 55.300 0.045 0.000 0.891 180 M CB 2.503 35.104 32.600 0.002 0.000 1.732 180 M HN -0.138 nan 8.290 nan 0.000 0.467 181 V N 0.735 120.700 119.914 0.086 0.000 2.459 181 V HA 0.421 4.541 4.120 -0.001 0.000 0.295 181 V C -0.794 175.387 176.094 0.145 0.000 1.029 181 V CA -0.769 61.586 62.300 0.092 0.000 0.874 181 V CB 1.698 33.550 31.823 0.050 0.000 0.985 181 V HN 0.949 nan 8.190 nan 0.000 0.438 182 c N 3.897 122.555 118.600 0.096 0.000 2.358 182 c HA 0.949 5.519 4.570 -0.001 0.000 0.342 182 c C 0.502 174.678 174.090 0.142 0.000 1.234 182 c CA -0.445 55.959 56.329 0.126 0.000 1.969 182 c CB 0.542 43.114 42.510 0.104 0.000 2.346 182 c HN 1.055 nan 8.230 nan 0.000 0.525 183 A N 2.306 125.268 122.820 0.238 0.000 2.547 183 A HA 0.896 5.216 4.320 -0.001 0.000 0.297 183 A C 0.036 177.706 177.584 0.142 0.000 1.056 183 A CA 0.488 52.596 52.037 0.119 0.000 0.688 183 A CB 0.886 19.869 19.000 -0.028 0.000 1.282 183 A HN 2.400 nan 8.150 nan 0.000 0.400 184 G N 0.924 109.755 108.800 0.051 0.000 2.545 184 G HA2 0.440 4.399 3.960 -0.001 0.000 0.240 184 G HA3 0.440 4.399 3.960 -0.001 0.000 0.240 184 G C 1.398 176.359 174.900 0.101 0.000 1.172 184 G CA 1.420 46.554 45.100 0.056 0.000 0.949 184 G HN 2.878 nan 8.290 nan 0.000 0.574 185 G N -0.319 108.541 108.800 0.099 0.000 2.132 185 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.234 185 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.234 185 G C 0.814 175.734 174.900 0.033 0.000 0.989 185 G CA 1.451 46.599 45.100 0.079 0.000 0.676 185 G HN 2.227 nan 8.290 nan 0.000 0.522 186 D N 0.054 120.477 120.400 0.038 0.000 2.355 186 D HA 0.323 4.963 4.640 -0.001 0.000 0.218 186 D C 1.776 178.082 176.300 0.010 0.000 1.004 186 D CA 0.824 54.840 54.000 0.027 0.000 0.880 186 D CB -0.631 40.194 40.800 0.042 0.000 0.911 186 D HN 1.657 nan 8.370 nan 0.000 0.528 187 G N 0.844 109.647 108.800 0.004 0.000 2.132 187 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.228 187 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.228 187 G C 0.064 174.970 174.900 0.010 0.000 1.000 187 G CA -0.151 44.946 45.100 -0.005 0.000 0.693 187 G HN 0.450 nan 8.290 nan 0.000 0.515 188 R N 0.214 120.744 120.500 0.049 0.000 2.466 188 R HA 0.196 4.536 4.340 -0.001 0.000 0.272 188 R C 0.826 177.161 176.300 0.059 0.000 0.924 188 R CA 1.702 57.837 56.100 0.059 0.000 1.107 188 R CB 0.009 30.351 30.300 0.069 0.000 0.853 188 R HN 1.288 nan 8.270 nan 0.000 0.430 189 S N 0.050 115.787 115.700 0.063 0.000 2.611 189 S HA 0.452 4.922 4.470 -0.001 0.000 0.270 189 S C -0.219 174.420 174.600 0.065 0.000 1.131 189 S CA -0.740 57.501 58.200 0.068 0.000 0.826 189 S CB 1.159 64.394 63.200 0.059 0.000 1.095 189 S HN 0.738 nan 8.310 nan 0.000 0.461 190 G N -0.535 108.298 108.800 0.054 0.000 2.634 190 G HA2 0.547 4.506 3.960 -0.001 0.000 0.255 190 G HA3 0.547 4.506 3.960 -0.001 0.000 0.255 190 G C -0.146 174.778 174.900 0.040 0.000 1.205 190 G CA -0.033 45.089 45.100 0.036 0.000 0.884 190 G HN 1.253 nan 8.290 nan 0.000 0.549 191 c N -1.358 117.276 118.600 0.057 0.000 3.320 191 c HA 0.515 5.084 4.570 -0.001 0.000 0.335 191 c C -0.568 173.581 174.090 0.097 0.000 1.430 191 c CA -0.729 55.643 56.329 0.072 0.000 1.271 191 c CB 1.067 43.619 42.510 0.071 0.000 1.609 191 c HN 0.831 nan 8.230 nan 0.000 0.457 192 Q N 0.776 120.640 119.800 0.106 0.000 2.283 192 Q HA 0.405 4.745 4.340 -0.001 0.000 0.301 192 Q C 1.028 177.131 176.000 0.173 0.000 1.063 192 Q CA 2.249 58.132 55.803 0.133 0.000 0.952 192 Q CB 0.219 29.028 28.738 0.119 0.000 1.166 192 Q HN 1.491 nan 8.270 nan 0.000 0.381 193 G N 2.425 111.351 108.800 0.209 0.000 2.232 193 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.226 193 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.226 193 G C 0.497 175.611 174.900 0.357 0.000 0.996 193 G CA 0.148 45.435 45.100 0.311 0.000 0.626 193 G HN 0.632 nan 8.290 nan 0.000 0.509 194 D N 0.960 121.495 120.400 0.225 0.000 2.346 194 D HA 0.200 4.839 4.640 -0.001 0.000 0.206 194 D C 1.415 177.796 176.300 0.135 0.000 1.001 194 D CA 0.710 54.820 54.000 0.182 0.000 0.871 194 D CB 0.112 40.978 40.800 0.110 0.000 0.943 194 D HN 0.357 nan 8.370 nan 0.000 0.518 195 S N -0.464 115.309 115.700 0.122 0.000 2.561 195 S HA 0.260 4.729 4.470 -0.001 0.000 0.294 195 S C 1.591 176.187 174.600 -0.007 0.000 1.294 195 S CA 0.910 59.153 58.200 0.072 0.000 1.055 195 S CB 0.860 64.149 63.200 0.148 0.000 0.819 195 S HN 0.482 nan 8.310 nan 0.000 0.503 196 G N 1.867 110.635 108.800 -0.053 0.000 2.284 196 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.247 196 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.247 196 G C 0.459 175.366 174.900 0.011 0.000 1.012 196 G CA 0.102 45.161 45.100 -0.068 0.000 0.618 196 G HN 1.142 nan 8.290 nan 0.000 0.521 197 G N 0.942 109.775 108.800 0.055 0.000 2.621 197 G HA2 0.612 4.572 3.960 -0.001 0.000 0.271 197 G HA3 0.612 4.572 3.960 -0.001 0.000 0.271 197 G C -2.004 172.904 174.900 0.015 0.000 1.236 197 G CA -0.250 44.886 45.100 0.061 0.000 0.958 197 G HN 0.380 nan 8.290 nan 0.000 0.512 198 P HA 0.272 nan 4.420 nan 0.000 0.282 198 P C -0.995 176.074 177.300 -0.385 0.000 1.249 198 P CA -0.525 62.395 63.100 -0.299 0.000 0.806 198 P CB 1.877 33.210 31.700 -0.612 0.000 0.984 199 L N 4.242 125.219 121.223 -0.410 0.000 2.280 199 L HA 0.359 4.698 4.340 -0.001 0.000 0.287 199 L C -0.204 176.434 176.870 -0.386 0.000 1.023 199 L CA -0.368 54.158 54.840 -0.523 0.000 0.819 199 L CB 0.149 41.634 42.059 -0.956 0.000 1.212 199 L HN 0.354 nan 8.230 nan 0.000 0.420 200 H N 4.470 123.452 119.070 -0.147 0.000 2.517 200 H HA 0.416 4.971 4.556 -0.001 0.000 0.317 200 H C -0.837 174.638 175.328 0.244 0.000 1.080 200 H CA -0.583 55.515 56.048 0.084 0.000 1.301 200 H CB 1.187 30.948 29.762 -0.001 0.000 1.425 200 H HN 0.587 nan 8.280 nan 0.000 0.471 201 c N 3.823 122.642 118.600 0.365 0.000 2.563 201 c HA 0.243 4.812 4.570 -0.001 0.000 0.314 201 c C 0.191 174.301 174.090 0.033 0.000 1.199 201 c CA -0.913 55.490 56.329 0.123 0.000 1.564 201 c CB 1.526 43.875 42.510 -0.268 0.000 2.173 201 c HN 0.646 nan 8.230 nan 0.000 0.485 202 L N 3.849 124.965 121.223 -0.178 0.000 2.260 202 L HA 0.720 5.059 4.340 -0.001 0.000 0.289 202 L C -0.628 176.117 176.870 -0.208 0.000 1.057 202 L CA 0.522 55.103 54.840 -0.432 0.000 0.811 202 L CB 0.588 42.306 42.059 -0.569 0.000 1.184 202 L HN 0.568 nan 8.230 nan 0.000 0.429 203 V N 4.723 124.556 119.914 -0.135 0.000 2.623 203 V HA 0.357 4.476 4.120 -0.001 0.000 0.304 203 V C 0.101 176.172 176.094 -0.037 0.000 1.054 203 V CA -1.019 61.243 62.300 -0.063 0.000 0.882 203 V CB 1.540 33.365 31.823 0.003 0.000 1.002 203 V HN 0.844 nan 8.190 nan 0.000 0.424 204 N N 3.464 122.142 118.700 -0.036 0.000 2.716 204 N HA -0.227 4.512 4.740 -0.001 0.000 0.250 204 N C 1.118 176.611 175.510 -0.029 0.000 1.033 204 N CA 0.915 53.951 53.050 -0.023 0.000 0.727 204 N CB -0.756 37.729 38.487 -0.004 0.000 0.950 204 N HN 1.555 nan 8.380 nan 0.000 0.541 205 G N -0.974 107.792 108.800 -0.057 0.000 2.199 205 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.254 205 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.254 205 G C -0.164 174.698 174.900 -0.062 0.000 0.982 205 G CA 0.616 45.681 45.100 -0.057 0.000 0.632 205 G HN 0.631 nan 8.290 nan 0.000 0.529 206 Q N -0.416 119.348 119.800 -0.059 0.000 2.353 206 Q HA 0.615 4.955 4.340 -0.001 0.000 0.268 206 Q C -0.921 175.074 176.000 -0.008 0.000 1.045 206 Q CA -1.014 54.791 55.803 0.004 0.000 0.811 206 Q CB 1.258 30.025 28.738 0.048 0.000 1.305 206 Q HN 0.262 nan 8.270 nan 0.000 0.447 207 Y N 1.072 121.457 120.300 0.142 0.000 2.359 207 Y HA 0.459 5.009 4.550 -0.001 0.000 0.330 207 Y C 0.344 176.385 175.900 0.234 0.000 1.143 207 Y CA 0.331 58.567 58.100 0.227 0.000 1.318 207 Y CB 1.432 40.082 38.460 0.318 0.000 1.234 207 Y HN 0.665 nan 8.280 nan 0.000 0.522 208 A N 2.165 125.236 122.820 0.419 0.000 2.469 208 A HA 0.700 5.019 4.320 -0.001 0.000 0.299 208 A C -1.449 176.349 177.584 0.358 0.000 1.098 208 A CA -0.815 51.423 52.037 0.335 0.000 0.737 208 A CB 1.067 20.209 19.000 0.238 0.000 1.312 208 A HN 0.450 nan 8.150 nan 0.000 0.414 209 V N 3.243 123.266 119.914 0.182 0.000 2.338 209 V HA 0.141 4.260 4.120 -0.001 0.000 0.255 209 V C 0.851 176.946 176.094 0.002 0.000 1.082 209 V CA 0.112 62.449 62.300 0.061 0.000 0.951 209 V CB -0.579 31.245 31.823 0.002 0.000 1.102 209 V HN 0.992 nan 8.190 nan 0.000 0.489 210 H N 3.077 122.109 119.070 -0.064 0.000 2.562 210 H HA 0.241 4.797 4.556 -0.001 0.000 0.267 210 H C 1.108 176.385 175.328 -0.085 0.000 0.959 210 H CA 0.692 56.703 56.048 -0.062 0.000 1.204 210 H CB 1.288 31.003 29.762 -0.079 0.000 1.430 210 H HN 0.680 nan 8.280 nan 0.000 0.545 211 G N 0.447 109.215 108.800 -0.052 0.000 2.612 211 G HA2 0.443 4.402 3.960 -0.001 0.000 0.298 211 G HA3 0.443 4.402 3.960 -0.001 0.000 0.298 211 G C -1.317 173.615 174.900 0.054 0.000 1.336 211 G CA -0.361 44.726 45.100 -0.023 0.000 0.953 211 G HN -0.022 nan 8.290 nan 0.000 0.482 212 V N 1.348 121.346 119.914 0.141 0.000 2.357 212 V HA 0.336 4.455 4.120 -0.001 0.000 0.284 212 V C 0.497 176.691 176.094 0.167 0.000 1.018 212 V CA -0.636 61.729 62.300 0.108 0.000 0.841 212 V CB 1.291 33.114 31.823 -0.001 0.000 0.991 212 V HN 0.811 nan 8.190 nan 0.000 0.437 213 T N 3.642 118.308 114.554 0.186 0.000 2.871 213 T HA 0.072 4.422 4.350 -0.001 0.000 0.296 213 T C 1.010 175.640 174.700 -0.116 0.000 0.998 213 T CA 0.856 62.912 62.100 -0.074 0.000 1.162 213 T CB 0.990 69.843 68.868 -0.025 0.000 0.947 213 T HN 0.841 nan 8.240 nan 0.000 0.536 214 S N 2.344 117.888 115.700 -0.260 0.000 3.148 214 S HA 0.455 4.925 4.470 -0.001 0.000 0.246 214 S C -0.205 174.453 174.600 0.096 0.000 1.041 214 S CA -0.432 57.773 58.200 0.009 0.000 0.813 214 S CB 0.250 63.463 63.200 0.022 0.000 0.813 214 S HN 0.678 nan 8.310 nan 0.000 0.546 215 F N 0.444 120.256 119.950 -0.229 0.000 2.668 215 F HA 0.746 5.272 4.527 -0.001 0.000 0.309 215 F C -0.057 175.650 175.800 -0.155 0.000 1.117 215 F CA -0.622 57.266 58.000 -0.187 0.000 0.951 215 F CB 1.265 40.151 39.000 -0.191 0.000 1.323 215 F HN 0.052 nan 8.300 nan 0.000 0.451 216 V N 0.111 120.170 119.914 0.241 0.000 5.259 216 V HA 0.568 4.688 4.120 -0.001 0.000 0.136 216 V C 1.054 177.488 176.094 0.565 0.000 0.888 216 V CA -0.186 62.314 62.300 0.333 0.000 1.412 216 V CB 0.211 32.135 31.823 0.169 0.000 2.358 216 V HN 0.832 nan 8.190 nan 0.000 0.398 217 R N -0.595 119.983 120.500 0.129 0.000 2.279 217 R HA 0.493 4.832 4.340 -0.001 0.000 0.195 217 R C 2.111 178.434 176.300 0.037 0.000 0.905 217 R CA 0.247 56.389 56.100 0.070 0.000 1.044 217 R CB 0.221 30.547 30.300 0.044 0.000 1.056 217 R HN 0.468 nan 8.270 nan 0.000 0.535 218 L N 0.023 121.255 121.223 0.015 0.000 2.217 218 L HA 0.065 4.404 4.340 -0.001 0.000 0.211 218 L C 0.710 177.582 176.870 0.004 0.000 1.107 218 L CA 0.811 55.647 54.840 -0.006 0.000 0.783 218 L CB 0.178 42.213 42.059 -0.040 0.000 0.919 218 L HN 0.307 nan 8.230 nan 0.000 0.442 219 G N -3.460 105.352 108.800 0.020 0.000 2.325 219 G HA2 0.026 3.985 3.960 -0.001 0.000 0.297 219 G HA3 0.026 3.985 3.960 -0.001 0.000 0.297 219 G C -0.661 174.268 174.900 0.047 0.000 1.448 219 G CA -0.556 44.560 45.100 0.028 0.000 0.838 219 G HN -0.179 nan 8.290 nan 0.000 0.579 220 c N 0.288 118.918 118.600 0.050 0.000 2.511 220 c HA 0.505 5.074 4.570 -0.001 0.000 0.300 220 c C 0.643 174.764 174.090 0.052 0.000 1.393 220 c CA 0.345 56.711 56.329 0.061 0.000 1.637 220 c CB -2.488 40.056 42.510 0.057 0.000 1.637 220 c HN 0.953 nan 8.230 nan 0.000 0.595 221 V N -0.542 119.364 119.914 -0.013 0.000 2.323 221 V HA -0.027 4.093 4.120 -0.001 0.000 0.272 221 V C -0.027 176.014 176.094 -0.088 0.000 1.806 221 V CA -0.567 61.698 62.300 -0.058 0.000 0.734 221 V CB -0.533 31.239 31.823 -0.085 0.000 1.276 221 V HN 0.310 nan 8.190 nan 0.000 0.470 222 T N 6.113 120.607 114.554 -0.100 0.000 2.928 222 T HA 0.366 4.715 4.350 -0.001 0.000 0.305 222 T C 1.000 175.560 174.700 -0.234 0.000 1.035 222 T CA 0.741 62.766 62.100 -0.126 0.000 1.145 222 T CB 0.230 69.033 68.868 -0.107 0.000 0.963 222 T HN 0.861 nan 8.240 nan 0.000 0.545 223 R N 0.248 120.572 120.500 -0.294 0.000 3.951 223 R HA -0.132 4.208 4.340 -0.001 0.000 0.352 223 R C -0.387 175.620 176.300 -0.488 0.000 1.178 223 R CA 0.782 56.510 56.100 -0.619 0.000 0.949 223 R CB -0.851 28.898 30.300 -0.917 0.000 1.452 223 R HN 0.434 nan 8.270 nan 0.000 0.540 224 K N 0.694 120.919 120.400 -0.291 0.000 2.682 224 K HA 0.259 4.578 4.320 -0.001 0.000 0.189 224 K C -2.370 174.330 176.600 0.167 0.000 1.062 224 K CA -1.621 54.473 56.287 -0.321 0.000 0.997 224 K CB 1.463 33.673 32.500 -0.484 0.000 1.405 224 K HN 0.064 nan 8.250 nan 0.000 0.588 225 P HA -0.032 nan 4.420 nan 0.000 0.269 225 P C -0.114 177.386 177.300 0.333 0.000 1.217 225 P CA 0.042 63.338 63.100 0.327 0.000 0.783 225 P CB 0.405 32.304 31.700 0.331 0.000 0.898 226 T N 0.865 115.501 114.554 0.138 0.000 2.940 226 T HA 0.196 4.546 4.350 -0.001 0.000 0.309 226 T C 0.297 174.765 174.700 -0.386 0.000 1.056 226 T CA -0.045 61.971 62.100 -0.139 0.000 1.137 226 T CB 0.071 68.828 68.868 -0.185 0.000 0.976 226 T HN 0.112 nan 8.240 nan 0.000 0.547 227 V N 3.962 123.356 119.914 -0.867 0.000 2.513 227 V HA 0.587 4.706 4.120 -0.001 0.000 0.299 227 V C -0.637 174.836 176.094 -1.036 0.000 1.035 227 V CA -0.805 60.902 62.300 -0.987 0.000 0.889 227 V CB 1.042 31.795 31.823 -1.784 0.000 0.988 227 V HN 0.753 nan 8.190 nan 0.000 0.440 228 F N 0.632 120.379 119.950 -0.339 0.000 2.532 228 F HA 0.488 5.014 4.527 -0.001 0.000 0.321 228 F C 0.795 176.515 175.800 -0.134 0.000 1.089 228 F CA -0.802 57.082 58.000 -0.192 0.000 0.926 228 F CB 1.826 40.751 39.000 -0.125 0.000 1.168 228 F HN 0.332 nan 8.300 nan 0.000 0.459 229 T N 1.959 116.554 114.554 0.069 0.000 2.902 229 T HA 0.058 4.408 4.350 -0.001 0.000 0.301 229 T C 0.246 175.017 174.700 0.118 0.000 1.012 229 T CA -0.238 61.891 62.100 0.049 0.000 1.151 229 T CB 0.195 69.014 68.868 -0.082 0.000 0.946 229 T HN 0.475 nan 8.240 nan 0.000 0.542 230 R N 3.621 124.218 120.500 0.162 0.000 2.248 230 R HA 0.203 4.543 4.340 -0.001 0.000 0.337 230 R C 1.033 177.458 176.300 0.208 0.000 1.085 230 R CA -0.302 55.885 56.100 0.145 0.000 0.934 230 R CB -0.085 30.268 30.300 0.089 0.000 1.034 230 R HN 0.530 nan 8.270 nan 0.000 0.465 231 V N 3.064 123.057 119.914 0.131 0.000 2.324 231 V HA -0.303 3.817 4.120 -0.001 0.000 0.250 231 V C 2.137 178.308 176.094 0.129 0.000 1.060 231 V CA 2.388 64.770 62.300 0.137 0.000 1.042 231 V CB -0.458 31.382 31.823 0.028 0.000 0.650 231 V HN 0.941 nan 8.190 nan 0.000 0.450 232 S N 0.554 116.269 115.700 0.025 0.000 2.547 232 S HA 0.041 4.510 4.470 -0.001 0.000 0.235 232 S C 1.779 176.363 174.600 -0.026 0.000 0.980 232 S CA 0.919 59.110 58.200 -0.015 0.000 0.941 232 S CB -0.248 62.921 63.200 -0.052 0.000 0.763 232 S HN 0.577 nan 8.310 nan 0.000 0.532 233 A N -0.096 122.693 122.820 -0.052 0.000 2.169 233 A HA 0.330 4.650 4.320 -0.001 0.000 0.212 233 A C 1.026 178.315 177.584 -0.492 0.000 1.153 233 A CA 0.256 52.112 52.037 -0.300 0.000 0.756 233 A CB -0.431 18.295 19.000 -0.456 0.000 0.813 233 A HN 0.660 nan 8.150 nan 0.000 0.471 234 Y N -1.256 119.089 120.300 0.075 0.000 2.641 234 Y HA 0.253 4.803 4.550 -0.001 0.000 0.248 234 Y C 1.487 177.512 175.900 0.208 0.000 1.170 234 Y CA -0.862 57.349 58.100 0.186 0.000 1.201 234 Y CB 0.386 38.970 38.460 0.206 0.000 1.232 234 Y HN 0.113 nan 8.280 nan 0.000 0.537 235 I N -0.479 120.201 120.570 0.183 0.000 2.163 235 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 235 I C 2.141 178.315 176.117 0.096 0.000 1.085 235 I CA 1.431 62.798 61.300 0.112 0.000 1.347 235 I CB -1.195 36.829 38.000 0.041 0.000 1.044 235 I HN 0.138 nan 8.210 nan 0.000 0.408 236 S N -0.289 115.470 115.700 0.098 0.000 2.368 236 S HA -0.237 4.232 4.470 -0.001 0.000 0.225 236 S C 1.703 176.365 174.600 0.104 0.000 1.030 236 S CA 1.369 59.612 58.200 0.072 0.000 0.999 236 S CB -0.510 62.728 63.200 0.063 0.000 0.844 236 S HN 0.597 nan 8.310 nan 0.000 0.459 237 W N 2.255 123.584 121.300 0.049 0.000 2.335 237 W HA -0.135 4.524 4.660 -0.001 0.000 0.311 237 W C 1.720 178.233 176.519 -0.010 0.000 1.213 237 W CA 1.245 58.625 57.345 0.058 0.000 1.274 237 W CB -0.549 29.052 29.460 0.236 0.000 1.148 237 W HN 0.206 nan 8.180 nan 0.000 0.498 238 I N 0.907 121.478 120.570 0.002 0.000 2.179 238 I HA -0.398 3.771 4.170 -0.001 0.000 0.242 238 I C 2.200 178.079 176.117 -0.397 0.000 1.088 238 I CA 1.690 62.817 61.300 -0.289 0.000 1.357 238 I CB -0.825 37.159 38.000 -0.026 0.000 1.051 238 I HN 0.038 nan 8.210 nan 0.000 0.409 239 N N 1.060 119.624 118.700 -0.226 0.000 2.104 239 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 239 N C 1.557 176.904 175.510 -0.272 0.000 1.024 239 N CA 1.267 54.185 53.050 -0.221 0.000 0.853 239 N CB -0.610 37.805 38.487 -0.119 0.000 1.008 239 N HN 0.359 nan 8.380 nan 0.000 0.424 240 N N 0.402 118.934 118.700 -0.280 0.000 2.188 240 N HA -0.055 4.685 4.740 -0.001 0.000 0.184 240 N C 1.849 177.138 175.510 -0.370 0.000 1.018 240 N CA 0.453 53.342 53.050 -0.268 0.000 0.858 240 N CB -0.427 37.933 38.487 -0.212 0.000 0.989 240 N HN 0.043 nan 8.380 nan 0.000 0.426 241 V N 1.606 121.158 119.914 -0.603 0.000 2.295 241 V HA -0.147 3.972 4.120 -0.001 0.000 0.246 241 V C 2.241 177.975 176.094 -0.600 0.000 1.049 241 V CA 1.173 63.081 62.300 -0.654 0.000 1.024 241 V CB -0.362 30.862 31.823 -0.997 0.000 0.648 241 V HN 0.207 nan 8.190 nan 0.000 0.447 242 I N 0.415 120.541 120.570 -0.740 0.000 2.252 242 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 242 I C 2.614 178.565 176.117 -0.276 0.000 1.102 242 I CA 1.419 62.274 61.300 -0.742 0.000 1.385 242 I CB -0.519 37.007 38.000 -0.789 0.000 1.064 242 I HN 0.280 nan 8.210 nan 0.000 0.414 243 A N 0.429 123.110 122.820 -0.231 0.000 1.969 243 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 243 A C 2.323 179.863 177.584 -0.073 0.000 1.169 243 A CA 1.960 53.927 52.037 -0.118 0.000 0.635 243 A CB -0.580 18.352 19.000 -0.113 0.000 0.810 243 A HN 0.516 nan 8.150 nan 0.000 0.445 244 S N -1.076 114.566 115.700 -0.097 0.000 2.575 244 S HA 0.184 4.654 4.470 -0.001 0.000 0.215 244 S C 0.515 175.120 174.600 0.008 0.000 0.966 244 S CA -0.504 57.666 58.200 -0.050 0.000 0.911 244 S CB -0.080 63.077 63.200 -0.073 0.000 0.780 244 S HN 0.494 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.164 53.050 0.190 0.000 0.885 245 N CB 0.000 38.700 38.487 0.355 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667