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 3hv1_1_A DATA FIRST_RESID 27 DATA SEQUENCE RSHFATQKDQ WQTYTKEKKI KIGFDATFVP XGYEEKDGSY IGFDIDLANA DATA SEQUENCE VFKLYGIDVE WQAIDWDXKE TELKNGTIDL IWNGYSVTDE RKQSADFTEP DATA SEQUENCE YXVNEQVLVT KKSSGIDSVA GXAGKTLGAQ AGSSGYDAFN ASPKILKDVV DATA SEQUENCE ANQKVVQYST FTQALIDLNS GRIDGLLIDR VYANYYLEKS GVLDQYNVXP DATA SEQUENCE AGYEGESFAV GARKVDKTLI KKINQGFETL YKNGEFQKIS NKWFGEDVAT DATA SEQUENCE DQVKGKREGH HHHH 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.283 176.300 -0.028 0.000 0.893 27 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 27 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 28 S N 0.978 116.664 115.700 -0.023 0.000 2.558 28 S HA -0.070 4.399 4.470 -0.003 0.000 0.288 28 S C 1.014 175.593 174.600 -0.036 0.000 1.318 28 S CA 0.345 58.545 58.200 0.000 0.000 1.056 28 S CB 0.695 63.917 63.200 0.036 0.000 0.853 28 S HN 0.724 nan 8.310 nan 0.000 0.505 29 H N 3.577 122.526 119.070 -0.201 0.000 2.456 29 H HA 0.041 4.595 4.556 -0.003 0.000 0.296 29 H C 0.446 175.482 175.328 -0.488 0.000 1.079 29 H CA 1.892 57.700 56.048 -0.401 0.000 1.322 29 H CB -0.081 29.308 29.762 -0.621 0.000 1.388 29 H HN 0.643 nan 8.280 nan 0.000 0.538 30 F N -0.632 119.273 119.950 -0.074 0.000 2.684 30 F HA 0.425 4.951 4.527 -0.002 0.000 0.298 30 F C 1.992 177.738 175.800 -0.090 0.000 1.120 30 F CA 0.313 58.243 58.000 -0.117 0.000 1.332 30 F CB -0.282 38.698 39.000 -0.034 0.000 0.986 30 F HN 0.260 nan 8.300 nan 0.000 0.524 31 A N -0.042 122.788 122.820 0.016 0.000 1.892 31 A HA -0.235 4.084 4.320 -0.003 0.000 0.218 31 A C 2.330 179.910 177.584 -0.007 0.000 1.188 31 A CA 2.590 54.619 52.037 -0.013 0.000 0.631 31 A CB -1.156 17.812 19.000 -0.053 0.000 0.822 31 A HN 0.311 nan 8.150 nan 0.000 0.447 32 T N 0.043 114.588 114.554 -0.016 0.000 2.897 32 T HA -0.123 4.225 4.350 -0.003 0.000 0.271 32 T C 1.763 176.475 174.700 0.019 0.000 1.084 32 T CA 1.455 63.553 62.100 -0.004 0.000 1.123 32 T CB -0.203 68.648 68.868 -0.028 0.000 0.865 32 T HN 0.495 nan 8.240 nan 0.000 0.496 33 Q N 0.722 120.551 119.800 0.048 0.000 2.432 33 Q HA 0.078 4.417 4.340 -0.003 0.000 0.205 33 Q C 0.784 176.795 176.000 0.018 0.000 0.945 33 Q CA 0.653 56.483 55.803 0.045 0.000 0.924 33 Q CB 0.172 28.959 28.738 0.082 0.000 1.016 33 Q HN 0.693 nan 8.270 nan 0.000 0.503 34 K N -0.745 119.665 120.400 0.016 0.000 2.399 34 K HA 0.334 4.653 4.320 -0.003 0.000 0.260 34 K C -0.741 175.860 176.600 0.002 0.000 1.049 34 K CA -0.918 55.371 56.287 0.003 0.000 0.890 34 K CB 0.976 33.474 32.500 -0.003 0.000 1.430 34 K HN -0.353 nan 8.250 nan 0.000 0.459 35 D N 1.536 121.941 120.400 0.008 0.000 2.342 35 D HA -0.004 4.635 4.640 -0.003 0.000 0.260 35 D C -0.316 175.978 176.300 -0.010 0.000 1.278 35 D CA 0.364 54.384 54.000 0.033 0.000 0.910 35 D CB 0.804 41.631 40.800 0.046 0.000 1.079 35 D HN 0.479 nan 8.370 nan 0.000 0.496 36 Q N 3.354 123.103 119.800 -0.085 0.000 2.222 36 Q HA 0.005 4.343 4.340 -0.003 0.000 0.206 36 Q C 1.412 177.132 176.000 -0.466 0.000 0.877 36 Q CA -0.538 55.031 55.803 -0.389 0.000 0.958 36 Q CB 0.555 28.834 28.738 -0.765 0.000 1.075 36 Q HN 0.690 nan 8.270 nan 0.000 0.483 37 W N 1.455 122.657 121.300 -0.164 0.000 2.325 37 W HA -0.268 4.391 4.660 -0.002 0.000 0.299 37 W C 1.274 177.757 176.519 -0.060 0.000 1.215 37 W CA 1.372 58.727 57.345 0.018 0.000 1.244 37 W CB 0.249 29.728 29.460 0.031 0.000 1.140 37 W HN 0.279 nan 8.180 nan 0.000 0.523 38 Q N -0.313 119.415 119.800 -0.120 0.000 2.124 38 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 38 Q C 2.082 177.919 176.000 -0.272 0.000 0.977 38 Q CA 2.379 58.070 55.803 -0.186 0.000 0.850 38 Q CB -0.851 27.842 28.738 -0.075 0.000 0.901 38 Q HN 0.258 nan 8.270 nan 0.000 0.429 39 T N 0.328 114.680 114.554 -0.336 0.000 2.770 39 T HA -0.111 4.237 4.350 -0.003 0.000 0.263 39 T C 1.584 176.095 174.700 -0.314 0.000 1.039 39 T CA 1.067 62.969 62.100 -0.330 0.000 1.142 39 T CB -0.333 68.304 68.868 -0.386 0.000 0.868 39 T HN 0.235 nan 8.240 nan 0.000 0.435 40 Y N 2.286 122.418 120.300 -0.280 0.000 2.128 40 Y HA -0.180 4.368 4.550 -0.003 0.000 0.284 40 Y C 3.102 178.746 175.900 -0.427 0.000 1.154 40 Y CA 1.257 59.146 58.100 -0.351 0.000 1.149 40 Y CB -1.762 36.459 38.460 -0.398 0.000 0.976 40 Y HN 0.366 nan 8.280 nan 0.000 0.505 41 T N -1.646 112.631 114.554 -0.463 0.000 2.777 41 T HA -0.176 4.172 4.350 -0.003 0.000 0.266 41 T C 1.869 176.443 174.700 -0.209 0.000 1.040 41 T CA 1.508 63.364 62.100 -0.407 0.000 1.141 41 T CB -0.237 68.312 68.868 -0.533 0.000 0.868 41 T HN 0.094 nan 8.240 nan 0.000 0.444 42 K N 2.004 122.286 120.400 -0.197 0.000 2.002 42 K HA -0.065 4.253 4.320 -0.003 0.000 0.209 42 K C 2.125 178.668 176.600 -0.095 0.000 1.048 42 K CA 1.736 57.949 56.287 -0.123 0.000 0.930 42 K CB -0.577 31.852 32.500 -0.118 0.000 0.714 42 K HN 0.576 nan 8.250 nan 0.000 0.438 43 E N 0.805 120.945 120.200 -0.100 0.000 2.427 43 E HA -0.028 4.321 4.350 -0.003 0.000 0.196 43 E C -0.364 176.197 176.600 -0.065 0.000 1.028 43 E CA 0.217 56.574 56.400 -0.072 0.000 0.864 43 E CB -0.005 29.656 29.700 -0.065 0.000 0.813 43 E HN 0.263 nan 8.360 nan 0.000 0.514 44 K N 0.832 121.184 120.400 -0.079 0.000 3.077 44 K HA -0.208 4.111 4.320 -0.003 0.000 0.264 44 K C -0.797 175.757 176.600 -0.076 0.000 1.008 44 K CA 0.757 57.003 56.287 -0.068 0.000 0.740 44 K CB -1.155 31.320 32.500 -0.041 0.000 1.273 44 K HN 0.105 nan 8.250 nan 0.000 0.477 45 K N -0.065 120.280 120.400 -0.092 0.000 2.546 45 K HA 0.631 4.949 4.320 -0.003 0.000 0.264 45 K C -1.223 175.273 176.600 -0.172 0.000 0.937 45 K CA -0.884 55.325 56.287 -0.130 0.000 0.833 45 K CB 2.348 34.795 32.500 -0.088 0.000 1.378 45 K HN 0.144 nan 8.250 nan 0.000 0.432 46 I N 1.003 121.369 120.570 -0.339 0.000 2.775 46 I HA 0.314 4.482 4.170 -0.003 0.000 0.295 46 I C -1.861 173.977 176.117 -0.464 0.000 1.287 46 I CA -0.579 60.420 61.300 -0.502 0.000 1.029 46 I CB 2.049 39.472 38.000 -0.961 0.000 1.282 46 I HN 0.513 nan 8.210 nan 0.000 0.426 47 K N 7.693 127.879 120.400 -0.356 0.000 2.206 47 K HA 0.675 4.994 4.320 -0.003 0.000 0.264 47 K C -1.652 174.758 176.600 -0.316 0.000 0.967 47 K CA -0.552 55.558 56.287 -0.295 0.000 0.844 47 K CB 1.236 33.651 32.500 -0.141 0.000 1.099 47 K HN 0.560 nan 8.250 nan 0.000 0.441 48 I N 2.984 123.318 120.570 -0.393 0.000 2.465 48 I HA 0.334 4.503 4.170 -0.003 0.000 0.291 48 I C 0.360 176.497 176.117 0.034 0.000 1.014 48 I CA -1.077 60.044 61.300 -0.297 0.000 1.093 48 I CB 2.094 39.651 38.000 -0.738 0.000 1.267 48 I HN 0.722 nan 8.210 nan 0.000 0.431 49 G N 5.651 114.547 108.800 0.160 0.000 2.367 49 G HA2 0.697 4.655 3.960 -0.003 0.000 0.314 49 G HA3 0.697 4.655 3.960 -0.003 0.000 0.314 49 G C -1.043 174.176 174.900 0.532 0.000 1.130 49 G CA -0.294 44.980 45.100 0.290 0.000 0.864 49 G HN 0.622 nan 8.290 nan 0.000 0.486 50 F N -0.077 120.025 119.950 0.252 0.000 2.662 50 F HA 0.579 5.104 4.527 -0.003 0.000 0.312 50 F C -1.190 174.666 175.800 0.092 0.000 1.113 50 F CA -1.590 56.545 58.000 0.224 0.000 0.951 50 F CB 1.930 41.007 39.000 0.130 0.000 1.344 50 F HN 0.368 nan 8.300 nan 0.000 0.462 51 D N 1.931 122.202 120.400 -0.215 0.000 2.339 51 D HA 0.329 4.968 4.640 -0.003 0.000 0.241 51 D C 0.956 177.087 176.300 -0.282 0.000 1.183 51 D CA 0.128 53.915 54.000 -0.354 0.000 0.859 51 D CB 1.769 42.135 40.800 -0.724 0.000 1.067 51 D HN 0.852 nan 8.370 nan 0.000 0.484 52 A N 3.075 125.618 122.820 -0.461 0.000 2.234 52 A HA -0.118 4.201 4.320 -0.003 0.000 0.216 52 A C 1.715 179.339 177.584 0.067 0.000 1.167 52 A CA 1.730 53.633 52.037 -0.224 0.000 0.698 52 A CB -0.448 18.397 19.000 -0.257 0.000 0.779 52 A HN 0.632 nan 8.150 nan 0.000 0.475 53 T N -5.464 109.114 114.554 0.041 0.000 3.054 53 T HA 0.241 4.590 4.350 -0.003 0.000 0.255 53 T C 0.267 175.037 174.700 0.117 0.000 1.035 53 T CA -0.319 61.830 62.100 0.081 0.000 0.941 53 T CB -0.352 68.542 68.868 0.044 0.000 1.026 53 T HN 0.128 nan 8.240 nan 0.000 0.533 54 F N 4.070 123.976 119.950 -0.073 0.000 2.661 54 F HA 0.461 4.986 4.527 -0.003 0.000 0.356 54 F C 0.039 175.788 175.800 -0.084 0.000 1.244 54 F CA -1.912 56.022 58.000 -0.109 0.000 1.290 54 F CB -0.691 38.172 39.000 -0.229 0.000 1.677 54 F HN -0.081 nan 8.300 nan 0.000 0.649 55 V N 6.686 126.343 119.914 -0.428 0.000 2.740 55 V HA 0.187 4.305 4.120 -0.003 0.000 0.303 55 V C -1.591 174.059 176.094 -0.741 0.000 1.054 55 V CA -0.872 60.945 62.300 -0.804 0.000 1.106 55 V CB 0.514 31.779 31.823 -0.929 0.000 0.957 55 V HN 0.474 nan 8.190 nan 0.000 0.486 59 Y N -0.942 119.296 120.300 -0.103 0.000 2.656 59 Y HA 0.795 5.343 4.550 -0.002 0.000 0.334 59 Y C -0.643 175.362 175.900 0.175 0.000 1.179 59 Y CA -1.550 56.602 58.100 0.088 0.000 1.050 59 Y CB 1.368 39.830 38.460 0.004 0.000 1.308 59 Y HN 0.572 nan 8.280 nan 0.000 0.456 60 E N 2.010 122.442 120.200 0.386 0.000 2.200 60 E HA 0.216 4.564 4.350 -0.003 0.000 0.283 60 E C -0.660 176.128 176.600 0.314 0.000 1.015 60 E CA -0.511 56.128 56.400 0.398 0.000 0.819 60 E CB 0.930 30.888 29.700 0.430 0.000 1.081 60 E HN 0.581 nan 8.360 nan 0.000 0.397 61 E N 2.926 123.246 120.200 0.200 0.000 2.385 61 E HA 0.028 4.376 4.350 -0.003 0.000 0.254 61 E C 0.581 177.266 176.600 0.142 0.000 1.228 61 E CA -0.155 56.363 56.400 0.196 0.000 0.956 61 E CB 1.164 30.933 29.700 0.115 0.000 1.116 61 E HN 0.486 nan 8.360 nan 0.000 0.507 62 K N 1.136 121.609 120.400 0.122 0.000 2.032 62 K HA -0.196 4.123 4.320 -0.003 0.000 0.209 62 K C 1.048 177.682 176.600 0.057 0.000 1.048 62 K CA 2.368 58.707 56.287 0.086 0.000 0.927 62 K CB -0.519 32.026 32.500 0.074 0.000 0.712 62 K HN 0.460 nan 8.250 nan 0.000 0.441 63 D N -1.788 118.637 120.400 0.042 0.000 2.392 63 D HA 0.036 4.674 4.640 -0.003 0.000 0.228 63 D C 1.142 177.439 176.300 -0.005 0.000 1.003 63 D CA 0.951 54.959 54.000 0.015 0.000 0.917 63 D CB -0.145 40.657 40.800 0.003 0.000 0.890 63 D HN 0.438 nan 8.370 nan 0.000 0.532 64 G N -0.317 108.488 108.800 0.008 0.000 2.195 64 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.246 64 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.246 64 G C 0.479 175.301 174.900 -0.130 0.000 0.984 64 G CA 0.324 45.407 45.100 -0.029 0.000 0.633 64 G HN 0.864 nan 8.290 nan 0.000 0.525 65 S N -0.077 115.558 115.700 -0.109 0.000 2.593 65 S HA 0.643 5.112 4.470 -0.003 0.000 0.269 65 S C -0.245 174.293 174.600 -0.103 0.000 1.334 65 S CA -0.379 57.711 58.200 -0.183 0.000 1.015 65 S CB 1.119 64.249 63.200 -0.117 0.000 0.912 65 S HN 0.469 nan 8.310 nan 0.000 0.541 66 Y N 1.385 121.579 120.300 -0.176 0.000 2.331 66 Y HA 0.659 5.208 4.550 -0.001 0.000 0.338 66 Y C 0.389 175.973 175.900 -0.527 0.000 0.976 66 Y CA -1.873 56.026 58.100 -0.336 0.000 1.137 66 Y CB 0.645 38.857 38.460 -0.413 0.000 1.172 66 Y HN 0.783 nan 8.280 nan 0.000 0.478 67 I N -0.089 120.173 120.570 -0.515 0.000 3.191 67 I HA 1.096 5.265 4.170 -0.003 0.000 0.313 67 I C -0.061 175.541 176.117 -0.859 0.000 1.193 67 I CA -1.106 59.862 61.300 -0.554 0.000 0.968 67 I CB 2.757 40.585 38.000 -0.287 0.000 1.262 67 I HN 0.630 nan 8.210 nan 0.000 0.456 68 G N 1.344 109.671 108.800 -0.789 0.000 2.350 68 G HA2 0.117 4.075 3.960 -0.003 0.000 0.304 68 G HA3 0.117 4.075 3.960 -0.003 0.000 0.304 68 G C -0.759 173.164 174.900 -1.629 0.000 1.421 68 G CA -0.266 44.022 45.100 -1.353 0.000 0.934 68 G HN 0.878 nan 8.290 nan 0.000 0.632 69 F N 0.599 119.364 119.950 -1.975 0.000 2.095 69 F HA -0.010 4.515 4.527 -0.002 0.000 0.298 69 F C 2.148 177.554 175.800 -0.656 0.000 1.104 69 F CA 2.654 59.815 58.000 -1.398 0.000 1.232 69 F CB 0.088 38.648 39.000 -0.734 0.000 0.987 69 F HN 0.406 nan 8.300 nan 0.000 0.475 70 D N 0.543 120.643 120.400 -0.499 0.000 2.144 70 D HA -0.163 4.476 4.640 -0.003 0.000 0.199 70 D C 2.487 178.322 176.300 -0.775 0.000 0.984 70 D CA 1.565 55.274 54.000 -0.484 0.000 0.834 70 D CB -0.299 40.456 40.800 -0.074 0.000 0.955 70 D HN 0.379 nan 8.370 nan 0.000 0.465 71 I N 0.957 120.994 120.570 -0.888 0.000 2.202 71 I HA -0.233 3.935 4.170 -0.003 0.000 0.242 71 I C 1.872 177.668 176.117 -0.534 0.000 1.091 71 I CA 0.999 61.693 61.300 -1.011 0.000 1.368 71 I CB -0.129 37.087 38.000 -1.307 0.000 1.058 71 I HN -0.144 nan 8.210 nan 0.000 0.410 72 D N 0.758 120.852 120.400 -0.509 0.000 2.117 72 D HA -0.164 4.475 4.640 -0.003 0.000 0.197 72 D C 1.979 178.065 176.300 -0.357 0.000 0.987 72 D CA 1.062 54.878 54.000 -0.307 0.000 0.829 72 D CB -0.273 40.448 40.800 -0.132 0.000 0.961 72 D HN 0.129 nan 8.370 nan 0.000 0.460 73 L N 0.903 121.767 121.223 -0.599 0.000 1.994 73 L HA -0.078 4.260 4.340 -0.003 0.000 0.208 73 L C 2.108 178.777 176.870 -0.335 0.000 1.071 73 L CA 1.954 56.487 54.840 -0.512 0.000 0.745 73 L CB -0.930 40.700 42.059 -0.715 0.000 0.892 73 L HN -0.010 nan 8.230 nan 0.000 0.431 74 A N -0.590 121.830 122.820 -0.666 0.000 1.902 74 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 74 A C 2.089 179.621 177.584 -0.087 0.000 1.181 74 A CA 1.807 53.407 52.037 -0.729 0.000 0.623 74 A CB -0.805 17.525 19.000 -1.116 0.000 0.818 74 A HN 0.600 nan 8.150 nan 0.000 0.443 75 N N 0.497 119.192 118.700 -0.007 0.000 2.120 75 N HA -0.108 4.631 4.740 -0.003 0.000 0.188 75 N C 1.861 177.403 175.510 0.053 0.000 1.024 75 N CA 1.617 54.724 53.050 0.093 0.000 0.852 75 N CB -0.583 37.948 38.487 0.073 0.000 1.003 75 N HN 0.470 nan 8.380 nan 0.000 0.424 76 A N 0.516 123.324 122.820 -0.019 0.000 1.898 76 A HA -0.059 4.259 4.320 -0.003 0.000 0.216 76 A C 2.515 180.095 177.584 -0.007 0.000 1.181 76 A CA 1.194 53.225 52.037 -0.009 0.000 0.620 76 A CB -0.756 18.230 19.000 -0.024 0.000 0.819 76 A HN 0.102 nan 8.150 nan 0.000 0.442 77 V N -1.295 118.598 119.914 -0.034 0.000 2.295 77 V HA -0.223 3.896 4.120 -0.003 0.000 0.246 77 V C 2.249 178.236 176.094 -0.178 0.000 1.049 77 V CA 2.026 64.250 62.300 -0.127 0.000 1.024 77 V CB -0.882 30.813 31.823 -0.215 0.000 0.648 77 V HN 0.572 nan 8.190 nan 0.000 0.447 78 F N 0.201 120.241 119.950 0.150 0.000 2.558 78 F HA 0.017 4.542 4.527 -0.003 0.000 0.298 78 F C 2.244 178.121 175.800 0.128 0.000 1.119 78 F CA 1.144 59.264 58.000 0.200 0.000 1.451 78 F CB -0.408 38.636 39.000 0.074 0.000 1.091 78 F HN 0.053 nan 8.300 nan 0.000 0.563 79 K N 0.805 121.302 120.400 0.162 0.000 2.211 79 K HA -0.124 4.194 4.320 -0.003 0.000 0.203 79 K C 1.895 178.509 176.600 0.024 0.000 1.050 79 K CA 0.922 57.261 56.287 0.087 0.000 0.945 79 K CB -0.198 32.328 32.500 0.044 0.000 0.732 79 K HN 0.295 nan 8.250 nan 0.000 0.451 80 L N -0.058 121.119 121.223 -0.076 0.000 2.131 80 L HA -0.178 4.161 4.340 -0.003 0.000 0.210 80 L C 1.304 177.994 176.870 -0.300 0.000 1.092 80 L CA 1.168 55.846 54.840 -0.271 0.000 0.759 80 L CB -0.248 41.482 42.059 -0.548 0.000 0.903 80 L HN 0.224 nan 8.230 nan 0.000 0.435 81 Y N -0.644 119.737 120.300 0.135 0.000 2.458 81 Y HA 0.321 4.869 4.550 -0.003 0.000 0.256 81 Y C 1.640 177.602 175.900 0.104 0.000 1.159 81 Y CA 0.026 58.227 58.100 0.169 0.000 1.261 81 Y CB 0.102 38.748 38.460 0.309 0.000 1.119 81 Y HN 0.165 nan 8.280 nan 0.000 0.524 82 G N 1.401 110.311 108.800 0.183 0.000 2.221 82 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.265 82 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.265 82 G C -0.196 174.764 174.900 0.100 0.000 1.041 82 G CA 0.112 45.278 45.100 0.111 0.000 0.807 82 G HN 0.365 nan 8.290 nan 0.000 0.502 83 I N 0.741 121.405 120.570 0.157 0.000 2.362 83 I HA 0.284 4.452 4.170 -0.003 0.000 0.289 83 I C -0.354 175.786 176.117 0.037 0.000 0.994 83 I CA -0.919 60.426 61.300 0.075 0.000 1.158 83 I CB 1.322 39.381 38.000 0.098 0.000 1.315 83 I HN -0.039 nan 8.210 nan 0.000 0.451 84 D N 5.749 126.126 120.400 -0.040 0.000 2.302 84 D HA 0.248 4.886 4.640 -0.003 0.000 0.248 84 D C -0.387 175.810 176.300 -0.172 0.000 1.094 84 D CA -0.062 53.903 54.000 -0.058 0.000 0.897 84 D CB 2.407 43.179 40.800 -0.045 0.000 1.200 84 D HN 0.052 nan 8.370 nan 0.000 0.429 85 V N 2.055 121.856 119.914 -0.188 0.000 2.394 85 V HA 0.131 4.249 4.120 -0.003 0.000 0.282 85 V C 0.255 176.137 176.094 -0.354 0.000 1.031 85 V CA -0.664 61.387 62.300 -0.415 0.000 0.881 85 V CB 1.499 32.991 31.823 -0.551 0.000 0.982 85 V HN 0.421 nan 8.190 nan 0.000 0.451 86 E N 4.269 124.240 120.200 -0.382 0.000 2.046 86 E HA 0.266 4.615 4.350 -0.003 0.000 0.279 86 E C -1.320 175.148 176.600 -0.220 0.000 0.989 86 E CA -0.279 56.012 56.400 -0.183 0.000 0.798 86 E CB 0.522 30.151 29.700 -0.119 0.000 1.086 86 E HN 0.553 nan 8.360 nan 0.000 0.399 87 W N 3.975 125.305 121.300 0.050 0.000 2.335 87 W HA 0.272 4.929 4.660 -0.004 0.000 0.306 87 W C 0.022 176.726 176.519 0.308 0.000 1.216 87 W CA -0.577 56.833 57.345 0.108 0.000 1.237 87 W CB 1.066 30.532 29.460 0.010 0.000 1.243 87 W HN 0.402 nan 8.180 nan 0.000 0.493 88 Q N 3.412 123.522 119.800 0.516 0.000 2.357 88 Q HA 0.585 4.923 4.340 -0.003 0.000 0.266 88 Q C -0.445 175.652 176.000 0.162 0.000 1.021 88 Q CA -0.495 55.509 55.803 0.335 0.000 0.784 88 Q CB 1.278 30.110 28.738 0.156 0.000 1.243 88 Q HN 0.506 nan 8.270 nan 0.000 0.465 89 A N 5.414 128.153 122.820 -0.135 0.000 2.450 89 A HA 0.544 4.862 4.320 -0.003 0.000 0.255 89 A C -0.130 177.284 177.584 -0.284 0.000 1.096 89 A CA -0.219 51.376 52.037 -0.738 0.000 0.778 89 A CB -0.372 18.272 19.000 -0.594 0.000 1.031 89 A HN 0.848 nan 8.150 nan 0.000 0.494 90 I N -0.824 119.599 120.570 -0.244 0.000 3.108 90 I HA 0.510 4.678 4.170 -0.003 0.000 0.312 90 I C -0.546 175.568 176.117 -0.004 0.000 1.095 90 I CA -1.130 60.133 61.300 -0.062 0.000 1.000 90 I CB 1.944 39.946 38.000 0.003 0.000 1.229 90 I HN 0.468 nan 8.210 nan 0.000 0.454 91 D N 3.086 123.497 120.400 0.019 0.000 2.338 91 D HA -0.040 4.598 4.640 -0.003 0.000 0.255 91 D C 0.711 177.077 176.300 0.110 0.000 1.237 91 D CA -0.047 53.986 54.000 0.053 0.000 0.883 91 D CB 0.604 41.420 40.800 0.026 0.000 1.087 91 D HN 0.795 nan 8.370 nan 0.000 0.485 92 W N 4.185 125.443 121.300 -0.071 0.000 2.325 92 W HA -0.190 4.468 4.660 -0.003 0.000 0.299 92 W C 0.180 176.679 176.519 -0.033 0.000 1.215 92 W CA 0.482 57.789 57.345 -0.063 0.000 1.244 92 W CB 0.277 29.699 29.460 -0.064 0.000 1.140 92 W HN 0.427 nan 8.180 nan 0.000 0.523 96 E N 2.000 122.061 120.200 -0.231 0.000 2.106 96 E HA -0.027 4.322 4.350 -0.003 0.000 0.192 96 E C 1.592 178.132 176.600 -0.099 0.000 0.984 96 E CA 2.323 58.642 56.400 -0.136 0.000 0.806 96 E CB -0.266 29.392 29.700 -0.070 0.000 0.750 96 E HN 0.424 nan 8.360 nan 0.000 0.458 97 T N 0.966 115.465 114.554 -0.092 0.000 2.737 97 T HA -0.122 4.226 4.350 -0.003 0.000 0.265 97 T C 1.507 176.168 174.700 -0.064 0.000 1.038 97 T CA 1.090 63.151 62.100 -0.064 0.000 1.144 97 T CB -0.162 68.674 68.868 -0.054 0.000 0.866 97 T HN 0.120 nan 8.240 nan 0.000 0.434 98 E N 0.786 120.939 120.200 -0.079 0.000 2.118 98 E HA -0.110 4.238 4.350 -0.003 0.000 0.195 98 E C 2.216 178.777 176.600 -0.065 0.000 0.992 98 E CA 0.814 57.174 56.400 -0.066 0.000 0.804 98 E CB -0.400 29.258 29.700 -0.070 0.000 0.741 98 E HN 0.293 nan 8.360 nan 0.000 0.458 99 L N 1.509 122.680 121.223 -0.087 0.000 2.027 99 L HA -0.138 4.200 4.340 -0.003 0.000 0.206 99 L C 2.018 178.856 176.870 -0.053 0.000 1.074 99 L CA 1.850 56.643 54.840 -0.078 0.000 0.745 99 L CB -0.200 41.793 42.059 -0.111 0.000 0.898 99 L HN -0.097 nan 8.230 nan 0.000 0.433 100 K N -0.745 119.625 120.400 -0.051 0.000 2.217 100 K HA -0.058 4.261 4.320 -0.003 0.000 0.202 100 K C 1.643 178.223 176.600 -0.034 0.000 1.051 100 K CA 0.988 57.253 56.287 -0.036 0.000 0.952 100 K CB -0.147 32.334 32.500 -0.031 0.000 0.736 100 K HN 0.318 nan 8.250 nan 0.000 0.453 101 N N -0.121 118.555 118.700 -0.039 0.000 2.457 101 N HA -0.046 4.693 4.740 -0.003 0.000 0.180 101 N C 1.027 176.511 175.510 -0.043 0.000 1.050 101 N CA 1.172 54.198 53.050 -0.040 0.000 0.906 101 N CB 0.552 39.017 38.487 -0.036 0.000 0.968 101 N HN 0.385 nan 8.380 nan 0.000 0.445 102 G N -1.002 107.777 108.800 -0.036 0.000 2.157 102 G HA2 -0.276 3.683 3.960 -0.003 0.000 0.239 102 G HA3 -0.276 3.683 3.960 -0.003 0.000 0.239 102 G C 1.011 175.896 174.900 -0.025 0.000 0.982 102 G CA 0.779 45.862 45.100 -0.028 0.000 0.650 102 G HN 0.340 nan 8.290 nan 0.000 0.527 103 T N 0.391 114.928 114.554 -0.029 0.000 2.995 103 T HA 0.319 4.667 4.350 -0.003 0.000 0.269 103 T C 1.269 175.956 174.700 -0.023 0.000 1.091 103 T CA 1.439 63.525 62.100 -0.023 0.000 1.128 103 T CB -0.081 68.773 68.868 -0.023 0.000 0.891 103 T HN 1.178 nan 8.240 nan 0.000 0.492 104 I N -2.865 117.687 120.570 -0.031 0.000 3.095 104 I HA 0.527 4.696 4.170 -0.003 0.000 0.310 104 I C -0.885 175.204 176.117 -0.046 0.000 1.196 104 I CA -1.034 60.241 61.300 -0.042 0.000 0.985 104 I CB 2.332 40.310 38.000 -0.036 0.000 1.250 104 I HN -0.355 nan 8.210 nan 0.000 0.446 105 D N 2.623 122.977 120.400 -0.077 0.000 2.423 105 D HA 0.395 5.034 4.640 -0.003 0.000 0.208 105 D C 0.028 176.278 176.300 -0.084 0.000 1.068 105 D CA 0.795 54.751 54.000 -0.072 0.000 0.860 105 D CB 1.381 42.081 40.800 -0.166 0.000 0.992 105 D HN 0.365 nan 8.370 nan 0.000 0.504 106 L N 0.654 121.830 121.223 -0.078 0.000 2.506 106 L HA 0.438 4.777 4.340 -0.003 0.000 0.257 106 L C -1.022 175.859 176.870 0.018 0.000 0.964 106 L CA -0.686 54.145 54.840 -0.014 0.000 0.836 106 L CB 3.073 45.180 42.059 0.079 0.000 1.384 106 L HN -0.308 nan 8.230 nan 0.000 0.410 107 I N 1.933 122.489 120.570 -0.023 0.000 2.330 107 I HA 0.268 4.436 4.170 -0.003 0.000 0.286 107 I C -1.318 174.925 176.117 0.209 0.000 1.025 107 I CA -0.082 61.167 61.300 -0.085 0.000 1.197 107 I CB 1.205 38.787 38.000 -0.698 0.000 1.358 107 I HN 0.474 nan 8.210 nan 0.000 0.467 108 W N 8.132 129.568 121.300 0.227 0.000 2.563 108 W HA 0.370 5.029 4.660 -0.001 0.000 0.301 108 W C -0.950 175.799 176.519 0.384 0.000 1.006 108 W CA -1.121 56.430 57.345 0.343 0.000 1.382 108 W CB 1.285 30.926 29.460 0.302 0.000 1.262 108 W HN 0.537 nan 8.180 nan 0.000 0.403 109 N N 2.797 121.912 118.700 0.692 0.000 2.968 109 N HA 0.242 4.980 4.740 -0.003 0.000 0.192 109 N C 0.280 175.896 175.510 0.177 0.000 1.357 109 N CA 0.657 53.941 53.050 0.389 0.000 1.069 109 N CB -0.210 38.397 38.487 0.199 0.000 1.596 109 N HN 0.633 nan 8.380 nan 0.000 0.588 110 G N 1.304 110.180 108.800 0.127 0.000 2.273 110 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.280 110 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.280 110 G C -0.257 174.578 174.900 -0.107 0.000 1.047 110 G CA 0.546 45.291 45.100 -0.592 0.000 0.869 110 G HN 0.512 nan 8.290 nan 0.000 0.502 111 Y N 1.262 121.661 120.300 0.165 0.000 2.326 111 Y HA 0.632 5.180 4.550 -0.002 0.000 0.324 111 Y C 0.727 176.844 175.900 0.362 0.000 1.291 111 Y CA -0.841 57.477 58.100 0.363 0.000 1.348 111 Y CB 1.541 40.266 38.460 0.442 0.000 1.294 111 Y HN 0.803 nan 8.280 nan 0.000 0.525 112 S N 1.261 116.900 115.700 -0.102 0.000 2.625 112 S HA 0.633 5.101 4.470 -0.003 0.000 0.271 112 S C -1.683 172.511 174.600 -0.676 0.000 1.161 112 S CA -1.111 56.962 58.200 -0.213 0.000 0.820 112 S CB 0.824 64.006 63.200 -0.030 0.000 1.137 112 S HN 0.465 nan 8.310 nan 0.000 0.470 113 V N 2.264 121.642 119.914 -0.893 0.000 2.686 113 V HA 0.675 4.793 4.120 -0.003 0.000 0.295 113 V C 0.604 176.411 176.094 -0.478 0.000 1.055 113 V CA 0.553 62.186 62.300 -1.113 0.000 1.050 113 V CB 0.724 31.978 31.823 -0.947 0.000 0.984 113 V HN 1.235 nan 8.190 nan 0.000 0.482 114 T N -0.709 113.658 114.554 -0.313 0.000 2.889 114 T HA 0.296 4.644 4.350 -0.003 0.000 0.315 114 T C 0.228 174.891 174.700 -0.061 0.000 1.291 114 T CA -0.763 61.255 62.100 -0.138 0.000 1.028 114 T CB 1.801 70.620 68.868 -0.081 0.000 1.235 114 T HN 0.458 nan 8.240 nan 0.000 0.491 115 D N 0.613 120.992 120.400 -0.035 0.000 2.182 115 D HA -0.122 4.517 4.640 -0.003 0.000 0.201 115 D C 1.565 177.879 176.300 0.023 0.000 0.986 115 D CA 1.391 55.389 54.000 -0.003 0.000 0.847 115 D CB 0.211 41.008 40.800 -0.006 0.000 0.942 115 D HN 0.837 nan 8.370 nan 0.000 0.467 116 E N 0.845 121.057 120.200 0.020 0.000 2.047 116 E HA -0.148 4.201 4.350 -0.003 0.000 0.191 116 E C 2.093 178.730 176.600 0.063 0.000 0.987 116 E CA 0.654 57.074 56.400 0.033 0.000 0.799 116 E CB 0.189 29.904 29.700 0.024 0.000 0.752 116 E HN 0.137 nan 8.360 nan 0.000 0.449 117 R N 0.313 120.866 120.500 0.089 0.000 2.120 117 R HA -0.073 4.265 4.340 -0.003 0.000 0.234 117 R C 2.327 178.766 176.300 0.232 0.000 1.123 117 R CA 1.267 57.473 56.100 0.177 0.000 0.975 117 R CB -0.062 30.376 30.300 0.230 0.000 0.866 117 R HN 0.069 nan 8.270 nan 0.000 0.446 118 K N 0.293 120.827 120.400 0.223 0.000 2.283 118 K HA -0.107 4.212 4.320 -0.003 0.000 0.202 118 K C 1.881 178.548 176.600 0.111 0.000 1.048 118 K CA 0.745 57.162 56.287 0.217 0.000 0.948 118 K CB 0.133 32.723 32.500 0.150 0.000 0.742 118 K HN 0.136 nan 8.250 nan 0.000 0.458 119 Q N -0.195 119.652 119.800 0.079 0.000 2.297 119 Q HA 0.005 4.343 4.340 -0.003 0.000 0.204 119 Q C 1.443 177.464 176.000 0.036 0.000 0.962 119 Q CA 1.056 56.887 55.803 0.047 0.000 0.879 119 Q CB 0.432 29.191 28.738 0.034 0.000 0.947 119 Q HN 0.139 nan 8.270 nan 0.000 0.462 120 S N -0.837 114.889 115.700 0.044 0.000 2.505 120 S HA 0.442 4.911 4.470 -0.003 0.000 0.216 120 S C 0.409 175.004 174.600 -0.008 0.000 1.018 120 S CA 0.206 58.416 58.200 0.017 0.000 0.911 120 S CB 0.882 64.092 63.200 0.016 0.000 0.818 120 S HN 0.343 nan 8.310 nan 0.000 0.497 121 A N 0.779 123.592 122.820 -0.013 0.000 2.599 121 A HA 0.669 4.988 4.320 -0.003 0.000 0.290 121 A C -2.190 175.317 177.584 -0.128 0.000 1.101 121 A CA -0.705 51.265 52.037 -0.111 0.000 0.674 121 A CB 0.895 19.761 19.000 -0.224 0.000 1.277 121 A HN 0.059 nan 8.150 nan 0.000 0.419 122 D N -0.109 120.188 120.400 -0.171 0.000 2.185 122 D HA 0.719 5.357 4.640 -0.003 0.000 0.247 122 D C -1.232 174.943 176.300 -0.209 0.000 1.027 122 D CA 0.359 54.318 54.000 -0.069 0.000 0.861 122 D CB 1.085 41.877 40.800 -0.013 0.000 1.202 122 D HN 0.264 nan 8.370 nan 0.000 0.453 123 F N 0.118 120.095 119.950 0.046 0.000 2.507 123 F HA 0.335 4.861 4.527 -0.003 0.000 0.327 123 F C 1.358 177.181 175.800 0.039 0.000 1.068 123 F CA -0.771 57.261 58.000 0.052 0.000 0.965 123 F CB 1.460 40.483 39.000 0.038 0.000 1.192 123 F HN 0.126 nan 8.300 nan 0.000 0.476 124 T N -1.504 113.195 114.554 0.241 0.000 2.770 124 T HA 0.288 4.636 4.350 -0.003 0.000 0.281 124 T C 0.055 174.883 174.700 0.212 0.000 0.981 124 T CA -1.059 61.136 62.100 0.158 0.000 0.955 124 T CB 0.615 69.562 68.868 0.132 0.000 1.060 124 T HN 0.337 nan 8.240 nan 0.000 0.531 125 E N 1.962 122.273 120.200 0.184 0.000 2.408 125 E HA 0.248 4.596 4.350 -0.003 0.000 0.259 125 E C -2.114 174.590 176.600 0.173 0.000 1.110 125 E CA -2.042 54.430 56.400 0.121 0.000 0.929 125 E CB -0.038 29.708 29.700 0.077 0.000 0.971 125 E HN 0.528 nan 8.360 nan 0.000 0.438 126 P HA 0.064 nan 4.420 nan 0.000 0.275 126 P C -0.855 176.408 177.300 -0.062 0.000 1.227 126 P CA 0.053 63.123 63.100 -0.050 0.000 0.781 126 P CB 0.189 31.800 31.700 -0.148 0.000 0.906 130 N N 3.290 121.583 118.700 -0.678 0.000 2.362 130 N HA 0.821 5.560 4.740 -0.003 0.000 0.298 130 N C -0.842 174.474 175.510 -0.324 0.000 1.048 130 N CA -0.297 52.417 53.050 -0.561 0.000 0.858 130 N CB 1.866 39.906 38.487 -0.746 0.000 1.218 130 N HN 0.930 nan 8.380 nan 0.000 0.488 131 E N 0.996 121.075 120.200 -0.202 0.000 2.429 131 E HA 0.254 4.602 4.350 -0.003 0.000 0.280 131 E C -1.264 175.324 176.600 -0.020 0.000 1.068 131 E CA -0.959 55.389 56.400 -0.087 0.000 0.837 131 E CB 0.534 30.193 29.700 -0.069 0.000 1.357 131 E HN 0.271 nan 8.360 nan 0.000 0.455 132 Q N 0.917 120.758 119.800 0.070 0.000 2.332 132 Q HA 0.320 4.658 4.340 -0.003 0.000 0.263 132 Q C 0.073 176.152 176.000 0.131 0.000 0.979 132 Q CA -0.168 55.712 55.803 0.127 0.000 0.885 132 Q CB 1.384 30.252 28.738 0.216 0.000 1.218 132 Q HN 0.475 nan 8.270 nan 0.000 0.405 133 V N 0.280 120.261 119.914 0.112 0.000 2.769 133 V HA 0.615 4.734 4.120 -0.003 0.000 0.312 133 V C -0.648 175.522 176.094 0.127 0.000 1.061 133 V CA -1.355 61.003 62.300 0.097 0.000 0.931 133 V CB 1.890 33.748 31.823 0.059 0.000 1.010 133 V HN 0.595 nan 8.190 nan 0.000 0.433 134 L N 4.403 125.695 121.223 0.116 0.000 2.275 134 L HA 0.747 5.085 4.340 -0.003 0.000 0.288 134 L C -0.428 176.508 176.870 0.109 0.000 1.046 134 L CA 0.149 55.061 54.840 0.119 0.000 0.805 134 L CB 1.331 43.456 42.059 0.109 0.000 1.193 134 L HN 0.649 nan 8.230 nan 0.000 0.426 135 V N 4.352 124.334 119.914 0.114 0.000 2.459 135 V HA 0.759 4.878 4.120 -0.003 0.000 0.295 135 V C 0.133 176.311 176.094 0.140 0.000 1.029 135 V CA -0.077 62.300 62.300 0.128 0.000 0.874 135 V CB 1.645 33.535 31.823 0.110 0.000 0.985 135 V HN 0.956 nan 8.190 nan 0.000 0.438 136 T N 1.494 116.159 114.554 0.185 0.000 2.883 136 T HA 0.564 4.913 4.350 -0.003 0.000 0.301 136 T C -0.783 174.042 174.700 0.209 0.000 1.158 136 T CA -1.104 61.094 62.100 0.164 0.000 1.007 136 T CB 1.880 70.804 68.868 0.094 0.000 1.186 136 T HN 0.446 nan 8.240 nan 0.000 0.499 137 K N 1.316 121.776 120.400 0.100 0.000 2.270 137 K HA 0.249 4.567 4.320 -0.003 0.000 0.276 137 K C 1.049 177.595 176.600 -0.091 0.000 1.023 137 K CA -0.596 55.621 56.287 -0.117 0.000 0.955 137 K CB 1.000 33.409 32.500 -0.153 0.000 0.975 137 K HN 0.605 nan 8.250 nan 0.000 0.471 138 K N 0.718 121.029 120.400 -0.149 0.000 2.209 138 K HA -0.141 4.178 4.320 -0.003 0.000 0.204 138 K C 1.944 178.506 176.600 -0.064 0.000 1.048 138 K CA 1.714 57.957 56.287 -0.074 0.000 0.940 138 K CB -0.002 32.453 32.500 -0.076 0.000 0.729 138 K HN 0.632 nan 8.250 nan 0.000 0.451 139 S N 0.433 116.078 115.700 -0.092 0.000 2.507 139 S HA -0.104 4.365 4.470 -0.003 0.000 0.235 139 S C 1.913 176.489 174.600 -0.039 0.000 0.988 139 S CA 1.225 59.387 58.200 -0.064 0.000 0.944 139 S CB -0.189 62.965 63.200 -0.077 0.000 0.762 139 S HN 0.295 nan 8.310 nan 0.000 0.526 140 S N 0.804 116.485 115.700 -0.032 0.000 2.461 140 S HA 0.329 4.798 4.470 -0.003 0.000 0.228 140 S C 1.867 176.466 174.600 -0.003 0.000 1.005 140 S CA 0.817 59.011 58.200 -0.011 0.000 0.942 140 S CB -0.959 62.243 63.200 0.003 0.000 0.776 140 S HN 1.490 nan 8.310 nan 0.000 0.514 141 G N 1.105 109.902 108.800 -0.004 0.000 2.179 141 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.260 141 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.260 141 G C 0.098 175.004 174.900 0.010 0.000 0.977 141 G CA 0.210 45.311 45.100 0.001 0.000 0.641 141 G HN 0.622 nan 8.290 nan 0.000 0.533 142 I N 2.641 123.221 120.570 0.016 0.000 2.278 142 I HA 0.243 4.412 4.170 -0.003 0.000 0.300 142 I C 0.528 176.663 176.117 0.030 0.000 1.174 142 I CA 0.117 61.432 61.300 0.025 0.000 1.347 142 I CB 0.498 38.518 38.000 0.034 0.000 1.473 142 I HN 0.233 nan 8.210 nan 0.000 0.595 143 D N 2.720 123.135 120.400 0.024 0.000 2.427 143 D HA 0.087 4.725 4.640 -0.003 0.000 0.224 143 D C 0.188 176.502 176.300 0.024 0.000 1.157 143 D CA -0.276 53.740 54.000 0.026 0.000 0.828 143 D CB 0.251 41.063 40.800 0.019 0.000 0.974 143 D HN 0.372 nan 8.370 nan 0.000 0.498 144 S N -2.145 113.571 115.700 0.025 0.000 2.565 144 S HA 0.311 4.779 4.470 -0.003 0.000 0.269 144 S C 0.524 175.139 174.600 0.025 0.000 1.153 144 S CA -0.717 57.495 58.200 0.020 0.000 0.835 144 S CB 1.397 64.604 63.200 0.012 0.000 1.122 144 S HN -0.180 nan 8.310 nan 0.000 0.462 145 V N 1.617 121.542 119.914 0.018 0.000 2.407 145 V HA -0.083 4.035 4.120 -0.003 0.000 0.248 145 V C 2.977 179.084 176.094 0.023 0.000 1.055 145 V CA 2.467 64.781 62.300 0.023 0.000 1.049 145 V CB -1.462 30.360 31.823 -0.002 0.000 0.662 145 V HN 1.046 nan 8.190 nan 0.000 0.455 146 A N 0.214 123.040 122.820 0.010 0.000 2.019 146 A HA 0.100 4.418 4.320 -0.003 0.000 0.219 146 A C 1.666 179.262 177.584 0.020 0.000 1.164 146 A CA 1.239 53.282 52.037 0.010 0.000 0.644 146 A CB -0.929 18.072 19.000 0.001 0.000 0.805 146 A HN 0.558 nan 8.150 nan 0.000 0.449 150 G N 1.162 109.990 108.800 0.046 0.000 2.179 150 G HA2 -0.211 3.748 3.960 -0.003 0.000 0.260 150 G HA3 -0.211 3.748 3.960 -0.003 0.000 0.260 150 G C 0.201 175.127 174.900 0.044 0.000 0.977 150 G CA 0.836 45.962 45.100 0.042 0.000 0.641 150 G HN 0.795 nan 8.290 nan 0.000 0.533 151 K N 1.071 121.502 120.400 0.052 0.000 2.095 151 K HA 0.605 4.923 4.320 -0.003 0.000 0.252 151 K C 0.654 177.289 176.600 0.058 0.000 0.977 151 K CA 0.158 56.474 56.287 0.050 0.000 0.900 151 K CB 1.091 33.620 32.500 0.048 0.000 1.060 151 K HN 0.441 nan 8.250 nan 0.000 0.449 152 T N -0.682 113.903 114.554 0.050 0.000 2.780 152 T HA 0.419 4.767 4.350 -0.003 0.000 0.294 152 T C -0.039 174.689 174.700 0.048 0.000 0.949 152 T CA -0.803 61.327 62.100 0.051 0.000 1.074 152 T CB 0.447 69.343 68.868 0.047 0.000 0.910 152 T HN 0.300 nan 8.240 nan 0.000 0.501 153 L N 3.277 124.521 121.223 0.035 0.000 2.329 153 L HA 0.833 5.171 4.340 -0.003 0.000 0.279 153 L C 0.152 177.018 176.870 -0.007 0.000 1.014 153 L CA -0.160 54.683 54.840 0.005 0.000 0.814 153 L CB 1.579 43.619 42.059 -0.032 0.000 1.257 153 L HN 0.991 nan 8.230 nan 0.000 0.424 154 G N 2.760 111.577 108.800 0.028 0.000 2.473 154 G HA2 0.860 4.819 3.960 -0.003 0.000 0.321 154 G HA3 0.860 4.819 3.960 -0.003 0.000 0.321 154 G C -1.677 173.259 174.900 0.060 0.000 1.200 154 G CA -0.133 45.041 45.100 0.122 0.000 0.963 154 G HN 1.010 nan 8.290 nan 0.000 0.483 155 A N 0.535 123.433 122.820 0.130 0.000 2.606 155 A HA 0.737 5.055 4.320 -0.003 0.000 0.293 155 A C -0.661 177.009 177.584 0.145 0.000 1.082 155 A CA -0.636 51.462 52.037 0.102 0.000 0.685 155 A CB 1.577 20.615 19.000 0.062 0.000 1.284 155 A HN 0.669 nan 8.150 nan 0.000 0.408 156 Q N 0.799 120.673 119.800 0.122 0.000 2.288 156 Q HA 0.555 4.893 4.340 -0.003 0.000 0.254 156 Q C 0.291 176.296 176.000 0.008 0.000 0.932 156 Q CA -0.220 55.638 55.803 0.092 0.000 0.902 156 Q CB 1.184 29.977 28.738 0.092 0.000 1.203 156 Q HN 1.112 nan 8.270 nan 0.000 0.415 157 A N 2.465 125.249 122.820 -0.060 0.000 2.511 157 A HA 0.407 4.725 4.320 -0.003 0.000 0.242 157 A C 0.927 178.438 177.584 -0.122 0.000 1.069 157 A CA 0.611 52.534 52.037 -0.190 0.000 0.763 157 A CB -0.381 18.514 19.000 -0.175 0.000 1.001 157 A HN 1.140 nan 8.150 nan 0.000 0.498 158 G N 1.822 110.520 108.800 -0.170 0.000 2.273 158 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.280 158 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.280 158 G C 0.324 175.258 174.900 0.057 0.000 1.047 158 G CA 0.759 45.843 45.100 -0.027 0.000 0.869 158 G HN 2.123 nan 8.290 nan 0.000 0.502 159 S N -1.612 114.149 115.700 0.101 0.000 2.664 159 S HA 0.788 5.256 4.470 -0.003 0.000 0.304 159 S C 1.543 176.244 174.600 0.168 0.000 1.099 159 S CA 0.533 58.818 58.200 0.142 0.000 1.003 159 S CB 1.847 65.134 63.200 0.144 0.000 1.092 159 S HN 1.275 nan 8.310 nan 0.000 0.525 160 S N 0.582 116.372 115.700 0.150 0.000 2.423 160 S HA 0.016 4.484 4.470 -0.003 0.000 0.231 160 S C 1.875 176.507 174.600 0.053 0.000 1.014 160 S CA 0.819 59.082 58.200 0.106 0.000 0.965 160 S CB -1.336 61.926 63.200 0.104 0.000 0.785 160 S HN 1.057 nan 8.310 nan 0.000 0.495 161 G N 0.415 109.259 108.800 0.073 0.000 2.402 161 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.216 161 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.216 161 G C 1.213 176.125 174.900 0.021 0.000 1.162 161 G CA 0.769 45.868 45.100 -0.001 0.000 0.777 161 G HN 0.530 nan 8.290 nan 0.000 0.539 162 Y N 1.975 122.273 120.300 -0.004 0.000 2.097 162 Y HA -0.180 4.368 4.550 -0.003 0.000 0.282 162 Y C 2.391 178.328 175.900 0.062 0.000 1.152 162 Y CA 2.226 60.342 58.100 0.027 0.000 1.136 162 Y CB -0.432 38.044 38.460 0.028 0.000 0.975 162 Y HN 0.267 nan 8.280 nan 0.000 0.498 163 D N -0.221 120.183 120.400 0.008 0.000 2.144 163 D HA -0.145 4.493 4.640 -0.003 0.000 0.199 163 D C 2.218 178.439 176.300 -0.131 0.000 0.984 163 D CA 1.512 55.463 54.000 -0.082 0.000 0.834 163 D CB -0.407 40.408 40.800 0.025 0.000 0.955 163 D HN 0.476 nan 8.370 nan 0.000 0.465 164 A N -0.127 122.582 122.820 -0.185 0.000 1.930 164 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 164 A C 1.974 179.301 177.584 -0.428 0.000 1.175 164 A CA 0.695 52.515 52.037 -0.362 0.000 0.627 164 A CB -0.900 17.714 19.000 -0.645 0.000 0.815 164 A HN 0.292 nan 8.150 nan 0.000 0.443 165 F N 1.705 121.358 119.950 -0.494 0.000 2.126 165 F HA -0.216 4.310 4.527 -0.003 0.000 0.299 165 F C 2.050 177.788 175.800 -0.102 0.000 1.096 165 F CA 2.131 59.998 58.000 -0.221 0.000 1.255 165 F CB -0.175 38.736 39.000 -0.150 0.000 0.997 165 F HN 0.228 nan 8.300 nan 0.000 0.479 166 N N 0.606 119.201 118.700 -0.174 0.000 2.173 166 N HA -0.061 4.677 4.740 -0.003 0.000 0.184 166 N C 2.071 177.484 175.510 -0.162 0.000 1.025 166 N CA 1.311 54.224 53.050 -0.229 0.000 0.852 166 N CB -0.849 37.516 38.487 -0.204 0.000 0.998 166 N HN 0.382 nan 8.380 nan 0.000 0.427 167 A N 0.473 123.227 122.820 -0.109 0.000 1.978 167 A HA -0.030 4.289 4.320 -0.003 0.000 0.220 167 A C 1.036 178.606 177.584 -0.023 0.000 1.170 167 A CA 1.199 53.203 52.037 -0.055 0.000 0.636 167 A CB -0.099 18.881 19.000 -0.033 0.000 0.810 167 A HN 0.206 nan 8.150 nan 0.000 0.448 168 S N -0.064 115.644 115.700 0.014 0.000 2.060 168 S HA 0.315 4.784 4.470 -0.003 0.000 0.156 168 S C -2.028 172.568 174.600 -0.007 0.000 1.690 168 S CA -0.766 57.467 58.200 0.054 0.000 1.238 168 S CB 1.244 64.556 63.200 0.187 0.000 1.150 168 S HN 0.411 nan 8.310 nan 0.000 0.437 169 P HA -0.178 nan 4.420 nan 0.000 0.219 169 P C 1.164 178.374 177.300 -0.151 0.000 1.146 169 P CA 0.976 63.944 63.100 -0.221 0.000 0.808 169 P CB 0.315 31.903 31.700 -0.188 0.000 0.779 170 K N -0.623 119.722 120.400 -0.093 0.000 2.360 170 K HA -0.077 4.241 4.320 -0.003 0.000 0.201 170 K C 1.940 178.490 176.600 -0.083 0.000 1.046 170 K CA 0.619 56.861 56.287 -0.076 0.000 0.945 170 K CB -0.200 32.263 32.500 -0.060 0.000 0.750 170 K HN -0.007 nan 8.250 nan 0.000 0.464 171 I N 0.369 120.876 120.570 -0.105 0.000 2.162 171 I HA -0.189 3.979 4.170 -0.003 0.000 0.238 171 I C 2.009 178.084 176.117 -0.070 0.000 1.076 171 I CA 1.540 62.742 61.300 -0.164 0.000 1.353 171 I CB -0.563 37.177 38.000 -0.433 0.000 1.063 171 I HN 0.238 nan 8.210 nan 0.000 0.408 172 L N -1.161 120.072 121.223 0.017 0.000 2.815 172 L HA 0.096 4.434 4.340 -0.003 0.000 0.241 172 L C 2.228 179.164 176.870 0.111 0.000 1.047 172 L CA 0.073 55.004 54.840 0.151 0.000 0.939 172 L CB 0.063 42.365 42.059 0.405 0.000 1.490 172 L HN 0.002 nan 8.230 nan 0.000 0.510 173 K N 0.838 121.060 120.400 -0.296 0.000 2.089 173 K HA -0.253 4.066 4.320 -0.003 0.000 0.210 173 K C 1.296 177.828 176.600 -0.113 0.000 1.048 173 K CA 2.269 58.233 56.287 -0.537 0.000 0.926 173 K CB 0.056 31.944 32.500 -1.022 0.000 0.714 173 K HN 0.230 nan 8.250 nan 0.000 0.448 174 D N -0.218 120.123 120.400 -0.098 0.000 2.219 174 D HA -0.117 4.521 4.640 -0.003 0.000 0.205 174 D C 1.824 178.130 176.300 0.009 0.000 0.970 174 D CA 1.428 55.405 54.000 -0.038 0.000 0.851 174 D CB 0.124 40.897 40.800 -0.046 0.000 0.943 174 D HN 0.315 nan 8.370 nan 0.000 0.488 175 V N -0.990 118.942 119.914 0.031 0.000 2.992 175 V HA 0.067 4.186 4.120 -0.003 0.000 0.250 175 V C 1.369 177.509 176.094 0.077 0.000 1.090 175 V CA 0.010 62.338 62.300 0.047 0.000 1.101 175 V CB -0.786 31.061 31.823 0.039 0.000 0.743 175 V HN -0.005 nan 8.190 nan 0.000 0.468 176 V N -0.221 119.770 119.914 0.128 0.000 3.096 176 V HA 0.728 4.846 4.120 -0.003 0.000 0.306 176 V C 0.815 176.980 176.094 0.118 0.000 1.088 176 V CA -0.640 61.747 62.300 0.144 0.000 1.129 176 V CB 0.147 32.105 31.823 0.226 0.000 1.014 176 V HN 0.754 nan 8.190 nan 0.000 0.486 177 A N 2.701 125.577 122.820 0.093 0.000 2.546 177 A HA 0.269 4.587 4.320 -0.003 0.000 0.243 177 A C 1.011 178.646 177.584 0.085 0.000 1.063 177 A CA 0.770 52.851 52.037 0.074 0.000 0.757 177 A CB -1.366 17.668 19.000 0.057 0.000 0.991 177 A HN 1.479 nan 8.150 nan 0.000 0.503 178 N N -0.150 118.593 118.700 0.071 0.000 2.900 178 N HA -0.293 4.445 4.740 -0.003 0.000 0.240 178 N C -0.172 175.398 175.510 0.099 0.000 0.953 178 N CA 0.748 53.842 53.050 0.072 0.000 0.950 178 N CB -0.808 37.718 38.487 0.066 0.000 1.102 178 N HN 0.813 nan 8.380 nan 0.000 0.593 179 Q N -1.370 118.507 119.800 0.129 0.000 2.457 179 Q HA -0.202 4.136 4.340 -0.003 0.000 0.283 179 Q C -0.831 175.327 176.000 0.263 0.000 1.234 179 Q CA 1.544 57.444 55.803 0.162 0.000 0.877 179 Q CB -0.652 28.131 28.738 0.074 0.000 1.250 179 Q HN 0.491 nan 8.270 nan 0.000 0.481 180 K N -1.222 119.354 120.400 0.293 0.000 2.430 180 K HA 0.861 5.179 4.320 -0.003 0.000 0.268 180 K C -0.410 176.252 176.600 0.104 0.000 1.043 180 K CA -0.492 55.966 56.287 0.285 0.000 0.899 180 K CB 1.465 34.057 32.500 0.153 0.000 1.472 180 K HN 0.042 nan 8.250 nan 0.000 0.451 181 V N -2.060 117.827 119.914 -0.044 0.000 2.709 181 V HA 0.526 4.644 4.120 -0.003 0.000 0.308 181 V C -0.206 175.860 176.094 -0.046 0.000 1.062 181 V CA -1.125 61.055 62.300 -0.201 0.000 0.901 181 V CB 1.746 33.253 31.823 -0.527 0.000 1.003 181 V HN 0.357 nan 8.190 nan 0.000 0.425 182 V N 4.471 124.369 119.914 -0.027 0.000 2.470 182 V HA 0.257 4.375 4.120 -0.003 0.000 0.276 182 V C 0.506 176.548 176.094 -0.087 0.000 1.040 182 V CA 0.019 62.278 62.300 -0.068 0.000 1.008 182 V CB 0.486 32.292 31.823 -0.028 0.000 0.990 182 V HN 0.999 nan 8.190 nan 0.000 0.477 183 Q N 3.689 123.371 119.800 -0.196 0.000 2.259 183 Q HA 0.501 4.840 4.340 -0.003 0.000 0.249 183 Q C -1.463 174.327 176.000 -0.350 0.000 0.914 183 Q CA -0.258 55.439 55.803 -0.176 0.000 0.904 183 Q CB 1.572 30.174 28.738 -0.227 0.000 1.213 183 Q HN 0.704 nan 8.270 nan 0.000 0.428 184 Y N -0.507 119.737 120.300 -0.094 0.000 2.462 184 Y HA 0.153 4.701 4.550 -0.003 0.000 0.346 184 Y C 0.880 176.729 175.900 -0.084 0.000 0.976 184 Y CA -0.548 57.500 58.100 -0.087 0.000 1.044 184 Y CB 2.165 40.569 38.460 -0.093 0.000 1.230 184 Y HN 0.646 nan 8.280 nan 0.000 0.455 185 S N 0.169 115.902 115.700 0.056 0.000 2.371 185 S HA -0.053 4.415 4.470 -0.003 0.000 0.224 185 S C 0.620 175.231 174.600 0.018 0.000 1.029 185 S CA 1.386 59.591 58.200 0.009 0.000 0.978 185 S CB -0.107 63.086 63.200 -0.011 0.000 0.833 185 S HN 0.794 nan 8.310 nan 0.000 0.466 186 T N -1.699 112.873 114.554 0.031 0.000 2.908 186 T HA 0.545 4.893 4.350 -0.003 0.000 0.290 186 T C 0.372 175.055 174.700 -0.029 0.000 1.034 186 T CA -0.802 61.294 62.100 -0.007 0.000 1.010 186 T CB 1.167 70.015 68.868 -0.033 0.000 1.068 186 T HN 0.030 nan 8.240 nan 0.000 0.481 187 F N 1.393 121.211 119.950 -0.219 0.000 2.234 187 F HA -0.004 4.521 4.527 -0.003 0.000 0.299 187 F C 2.564 178.178 175.800 -0.310 0.000 1.087 187 F CA 2.001 59.831 58.000 -0.284 0.000 1.340 187 F CB -0.545 38.204 39.000 -0.418 0.000 1.031 187 F HN 0.790 nan 8.300 nan 0.000 0.500 188 T N -0.307 114.077 114.554 -0.283 0.000 2.708 188 T HA -0.247 4.101 4.350 -0.003 0.000 0.266 188 T C 1.905 176.417 174.700 -0.312 0.000 1.037 188 T CA 2.152 64.070 62.100 -0.303 0.000 1.146 188 T CB -0.245 68.527 68.868 -0.160 0.000 0.865 188 T HN 0.533 nan 8.240 nan 0.000 0.435 189 Q N 0.520 120.193 119.800 -0.211 0.000 2.084 189 Q HA 0.007 4.346 4.340 -0.003 0.000 0.202 189 Q C 2.757 178.533 176.000 -0.374 0.000 0.978 189 Q CA 1.533 57.254 55.803 -0.138 0.000 0.844 189 Q CB -0.434 28.348 28.738 0.073 0.000 0.898 189 Q HN 0.645 nan 8.270 nan 0.000 0.426 190 A N 1.126 123.548 122.820 -0.665 0.000 1.883 190 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 190 A C 2.098 179.197 177.584 -0.809 0.000 1.186 190 A CA 1.455 52.779 52.037 -1.190 0.000 0.624 190 A CB -0.724 17.729 19.000 -0.911 0.000 0.822 190 A HN 0.341 nan 8.150 nan 0.000 0.444 191 L N -0.071 120.684 121.223 -0.780 0.000 2.046 191 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 191 L C 2.269 178.946 176.870 -0.321 0.000 1.077 191 L CA 1.619 56.107 54.840 -0.586 0.000 0.747 191 L CB -0.430 41.224 42.059 -0.676 0.000 0.896 191 L HN 0.457 nan 8.230 nan 0.000 0.432 192 I N -0.294 120.107 120.570 -0.282 0.000 2.151 192 I HA -0.352 3.816 4.170 -0.003 0.000 0.243 192 I C 1.936 177.979 176.117 -0.123 0.000 1.080 192 I CA 1.698 62.906 61.300 -0.154 0.000 1.339 192 I CB -0.508 37.423 38.000 -0.115 0.000 1.039 192 I HN 0.297 nan 8.210 nan 0.000 0.409 193 D N 0.348 120.649 120.400 -0.165 0.000 2.178 193 D HA -0.134 4.504 4.640 -0.003 0.000 0.202 193 D C 1.928 178.173 176.300 -0.092 0.000 0.974 193 D CA 0.852 54.795 54.000 -0.094 0.000 0.841 193 D CB -0.171 40.605 40.800 -0.041 0.000 0.953 193 D HN 0.174 nan 8.370 nan 0.000 0.478 194 L N 0.845 121.978 121.223 -0.151 0.000 2.056 194 L HA -0.064 4.274 4.340 -0.003 0.000 0.207 194 L C 1.506 178.372 176.870 -0.007 0.000 1.078 194 L CA 1.468 56.265 54.840 -0.071 0.000 0.749 194 L CB -0.416 41.594 42.059 -0.080 0.000 0.901 194 L HN -0.094 nan 8.230 nan 0.000 0.433 195 N N -0.638 118.056 118.700 -0.009 0.000 2.244 195 N HA -0.135 4.603 4.740 -0.003 0.000 0.183 195 N C 1.938 177.443 175.510 -0.008 0.000 1.016 195 N CA 1.442 54.501 53.050 0.015 0.000 0.866 195 N CB -0.333 38.166 38.487 0.019 0.000 0.980 195 N HN 0.577 nan 8.380 nan 0.000 0.430 196 S N -1.183 114.506 115.700 -0.017 0.000 2.527 196 S HA 0.216 4.684 4.470 -0.003 0.000 0.222 196 S C 1.476 176.072 174.600 -0.007 0.000 0.985 196 S CA 0.802 58.995 58.200 -0.012 0.000 0.921 196 S CB 0.276 63.469 63.200 -0.011 0.000 0.772 196 S HN 0.413 nan 8.310 nan 0.000 0.529 197 G N 1.426 110.223 108.800 -0.005 0.000 2.176 197 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.232 197 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.232 197 G C 1.026 175.932 174.900 0.010 0.000 0.986 197 G CA 0.240 45.341 45.100 0.002 0.000 0.643 197 G HN 0.325 nan 8.290 nan 0.000 0.522 198 R N 0.573 121.080 120.500 0.013 0.000 2.113 198 R HA -0.054 4.284 4.340 -0.003 0.000 0.244 198 R C 1.707 178.033 176.300 0.043 0.000 1.142 198 R CA 2.011 58.130 56.100 0.032 0.000 0.953 198 R CB -0.598 29.733 30.300 0.051 0.000 0.860 198 R HN 0.877 nan 8.270 nan 0.000 0.438 199 I N -3.189 117.401 120.570 0.034 0.000 2.846 199 I HA 0.294 4.462 4.170 -0.003 0.000 0.307 199 I C 0.035 176.165 176.117 0.022 0.000 1.053 199 I CA -0.763 60.560 61.300 0.039 0.000 1.050 199 I CB 1.979 40.007 38.000 0.048 0.000 1.239 199 I HN -0.252 nan 8.210 nan 0.000 0.439 200 D N 2.671 123.089 120.400 0.031 0.000 2.327 200 D HA 0.221 4.860 4.640 -0.003 0.000 0.205 200 D C 0.662 176.986 176.300 0.040 0.000 0.989 200 D CA 0.626 54.646 54.000 0.032 0.000 0.873 200 D CB 1.105 41.927 40.800 0.036 0.000 0.955 200 D HN 0.822 nan 8.370 nan 0.000 0.515 201 G N 0.451 109.273 108.800 0.038 0.000 2.704 201 G HA2 0.493 4.451 3.960 -0.003 0.000 0.293 201 G HA3 0.493 4.451 3.960 -0.003 0.000 0.293 201 G C -2.130 172.786 174.900 0.028 0.000 1.421 201 G CA -0.526 44.602 45.100 0.047 0.000 0.870 201 G HN 0.032 nan 8.290 nan 0.000 0.492 202 L N 0.675 121.919 121.223 0.036 0.000 2.385 202 L HA 0.846 5.184 4.340 -0.003 0.000 0.273 202 L C -1.483 175.437 176.870 0.082 0.000 0.990 202 L CA -1.050 53.804 54.840 0.023 0.000 0.821 202 L CB 1.942 43.981 42.059 -0.033 0.000 1.279 202 L HN 0.516 nan 8.230 nan 0.000 0.412 203 L N 6.092 127.368 121.223 0.088 0.000 2.287 203 L HA 0.804 5.142 4.340 -0.003 0.000 0.287 203 L C -0.963 175.998 176.870 0.151 0.000 1.022 203 L CA 0.038 54.956 54.840 0.130 0.000 0.814 203 L CB 1.191 43.324 42.059 0.122 0.000 1.217 203 L HN 0.775 nan 8.230 nan 0.000 0.420 204 I N 2.484 123.160 120.570 0.177 0.000 3.066 204 I HA 0.380 4.548 4.170 -0.003 0.000 0.307 204 I C -1.210 175.016 176.117 0.182 0.000 1.366 204 I CA -0.420 61.010 61.300 0.218 0.000 0.972 204 I CB 2.048 40.232 38.000 0.308 0.000 1.307 204 I HN 0.575 nan 8.210 nan 0.000 0.470 205 D N 3.674 124.204 120.400 0.216 0.000 2.455 205 D HA 0.184 4.823 4.640 -0.003 0.000 0.241 205 D C 1.083 177.364 176.300 -0.033 0.000 1.138 205 D CA 0.181 54.215 54.000 0.057 0.000 0.877 205 D CB 0.744 41.497 40.800 -0.079 0.000 1.187 205 D HN 0.417 nan 8.370 nan 0.000 0.451 206 R N 2.125 122.564 120.500 -0.102 0.000 2.096 206 R HA -0.198 4.140 4.340 -0.003 0.000 0.240 206 R C 1.855 178.026 176.300 -0.215 0.000 1.139 206 R CA 1.988 58.003 56.100 -0.142 0.000 0.952 206 R CB -0.409 29.766 30.300 -0.209 0.000 0.854 206 R HN 0.512 nan 8.270 nan 0.000 0.436 207 V N -1.290 118.416 119.914 -0.346 0.000 2.453 207 V HA -0.242 3.876 4.120 -0.003 0.000 0.252 207 V C 1.832 177.826 176.094 -0.167 0.000 1.068 207 V CA 1.599 63.692 62.300 -0.345 0.000 1.070 207 V CB -1.099 30.487 31.823 -0.395 0.000 0.664 207 V HN 0.237 nan 8.190 nan 0.000 0.461 208 Y N 1.356 121.622 120.300 -0.057 0.000 2.269 208 Y HA 0.410 4.958 4.550 -0.003 0.000 0.294 208 Y C 2.834 178.637 175.900 -0.161 0.000 1.120 208 Y CA 0.532 58.556 58.100 -0.126 0.000 1.159 208 Y CB -1.360 37.028 38.460 -0.120 0.000 1.024 208 Y HN 0.256 nan 8.280 nan 0.000 0.532 209 A N 0.870 123.711 122.820 0.035 0.000 1.851 209 A HA -0.240 4.079 4.320 -0.003 0.000 0.216 209 A C 2.180 179.811 177.584 0.078 0.000 1.195 209 A CA 2.161 54.225 52.037 0.045 0.000 0.622 209 A CB -0.955 18.099 19.000 0.091 0.000 0.831 209 A HN 0.508 nan 8.150 nan 0.000 0.444 210 N N -1.837 116.928 118.700 0.107 0.000 2.188 210 N HA -0.175 4.563 4.740 -0.003 0.000 0.184 210 N C 1.757 177.411 175.510 0.241 0.000 1.018 210 N CA 1.768 54.929 53.050 0.186 0.000 0.858 210 N CB -0.371 38.251 38.487 0.226 0.000 0.989 210 N HN 0.666 nan 8.380 nan 0.000 0.426 211 Y N 1.245 121.632 120.300 0.145 0.000 2.114 211 Y HA -0.244 4.304 4.550 -0.003 0.000 0.284 211 Y C 1.943 177.776 175.900 -0.111 0.000 1.143 211 Y CA 1.505 59.596 58.100 -0.014 0.000 1.135 211 Y CB -0.774 37.597 38.460 -0.149 0.000 0.980 211 Y HN -0.017 nan 8.280 nan 0.000 0.499 212 Y N 0.090 120.237 120.300 -0.256 0.000 2.163 212 Y HA -0.207 4.341 4.550 -0.003 0.000 0.288 212 Y C 2.527 178.326 175.900 -0.169 0.000 1.136 212 Y CA 1.702 59.605 58.100 -0.329 0.000 1.147 212 Y CB -0.872 37.479 38.460 -0.182 0.000 0.987 212 Y HN 0.120 nan 8.280 nan 0.000 0.509 213 L N -0.456 120.815 121.223 0.080 0.000 2.046 213 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 213 L C 2.438 179.319 176.870 0.019 0.000 1.077 213 L CA 1.811 56.671 54.840 0.034 0.000 0.747 213 L CB -0.471 41.580 42.059 -0.013 0.000 0.896 213 L HN 0.164 nan 8.230 nan 0.000 0.432 214 E N 0.922 121.117 120.200 -0.009 0.000 2.072 214 E HA -0.239 4.110 4.350 -0.003 0.000 0.190 214 E C 2.118 178.658 176.600 -0.099 0.000 0.982 214 E CA 1.347 57.732 56.400 -0.025 0.000 0.803 214 E CB -0.043 29.652 29.700 -0.007 0.000 0.755 214 E HN 0.210 nan 8.360 nan 0.000 0.453 215 K N -0.379 119.895 120.400 -0.209 0.000 2.103 215 K HA -0.073 4.246 4.320 -0.003 0.000 0.207 215 K C 1.769 178.296 176.600 -0.121 0.000 1.048 215 K CA 1.569 57.706 56.287 -0.251 0.000 0.930 215 K CB -0.167 32.048 32.500 -0.475 0.000 0.716 215 K HN 0.044 nan 8.250 nan 0.000 0.444 216 S N -0.622 115.041 115.700 -0.062 0.000 2.562 216 S HA 0.088 4.557 4.470 -0.003 0.000 0.221 216 S C 0.877 175.482 174.600 0.008 0.000 0.975 216 S CA 0.634 58.830 58.200 -0.007 0.000 0.918 216 S CB 0.449 63.669 63.200 0.034 0.000 0.772 216 S HN 0.657 nan 8.310 nan 0.000 0.531 217 G N 1.277 110.077 108.800 -0.000 0.000 2.198 217 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.260 217 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.260 217 G C 0.537 175.469 174.900 0.054 0.000 1.025 217 G CA 0.499 45.608 45.100 0.014 0.000 0.769 217 G HN 1.082 nan 8.290 nan 0.000 0.507 218 V N -2.938 117.036 119.914 0.100 0.000 3.253 218 V HA 0.569 4.688 4.120 -0.003 0.000 0.320 218 V C 2.023 178.283 176.094 0.277 0.000 1.442 218 V CA 0.737 63.144 62.300 0.179 0.000 1.097 218 V CB 0.336 32.318 31.823 0.265 0.000 1.008 218 V HN 0.426 nan 8.190 nan 0.000 0.463 219 L N 3.206 124.544 121.223 0.191 0.000 2.081 219 L HA -0.153 4.185 4.340 -0.003 0.000 0.212 219 L C 2.045 179.052 176.870 0.229 0.000 1.080 219 L CA 2.812 57.780 54.840 0.214 0.000 0.754 219 L CB -0.686 41.450 42.059 0.129 0.000 0.893 219 L HN 0.714 nan 8.230 nan 0.000 0.433 220 D N -1.852 118.634 120.400 0.144 0.000 2.371 220 D HA -0.157 4.482 4.640 -0.003 0.000 0.234 220 D C 1.508 177.836 176.300 0.046 0.000 1.049 220 D CA 0.594 54.648 54.000 0.091 0.000 0.907 220 D CB -0.444 40.389 40.800 0.055 0.000 0.891 220 D HN 0.556 nan 8.370 nan 0.000 0.531 221 Q N -1.132 118.687 119.800 0.033 0.000 2.282 221 Q HA 0.162 4.500 4.340 -0.003 0.000 0.206 221 Q C -0.675 175.054 176.000 -0.452 0.000 0.878 221 Q CA -0.031 55.644 55.803 -0.212 0.000 0.944 221 Q CB 0.478 29.027 28.738 -0.314 0.000 1.100 221 Q HN 0.359 nan 8.270 nan 0.000 0.509 222 Y N -0.403 119.917 120.300 0.033 0.000 2.545 222 Y HA 0.324 4.872 4.550 -0.003 0.000 0.348 222 Y C -0.422 175.503 175.900 0.041 0.000 1.002 222 Y CA -1.230 56.893 58.100 0.039 0.000 1.039 222 Y CB 1.429 39.922 38.460 0.056 0.000 1.271 222 Y HN -0.128 nan 8.280 nan 0.000 0.467 223 N N 0.909 119.729 118.700 0.200 0.000 2.422 223 N HA 0.587 5.326 4.740 -0.003 0.000 0.266 223 N C -1.223 174.375 175.510 0.146 0.000 1.007 223 N CA -0.380 52.748 53.050 0.130 0.000 0.941 223 N CB 1.380 39.920 38.487 0.088 0.000 1.115 223 N HN 0.212 nan 8.380 nan 0.000 0.492 227 A N 1.127 123.969 122.820 0.036 0.000 1.929 227 A HA 0.444 4.763 4.320 -0.003 0.000 0.216 227 A C 1.536 179.012 177.584 -0.180 0.000 1.176 227 A CA 2.067 54.112 52.037 0.013 0.000 0.628 227 A CB -0.717 18.413 19.000 0.217 0.000 0.816 227 A HN 1.376 nan 8.150 nan 0.000 0.444 228 G N -3.632 105.063 108.800 -0.176 0.000 2.227 228 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.168 228 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.168 228 G C -0.098 174.635 174.900 -0.280 0.000 1.006 228 G CA -0.054 44.892 45.100 -0.256 0.000 0.684 228 G HN 0.352 nan 8.290 nan 0.000 0.489 229 Y N 1.456 121.758 120.300 0.003 0.000 2.299 229 Y HA 0.542 5.091 4.550 -0.003 0.000 0.326 229 Y C 0.919 176.809 175.900 -0.018 0.000 1.164 229 Y CA -0.658 57.441 58.100 -0.000 0.000 1.234 229 Y CB 0.758 39.231 38.460 0.021 0.000 1.219 229 Y HN 0.268 nan 8.280 nan 0.000 0.497 230 E N 1.437 121.717 120.200 0.134 0.000 2.502 230 E HA 0.188 4.536 4.350 -0.003 0.000 0.261 230 E C 0.254 176.872 176.600 0.030 0.000 0.974 230 E CA 0.183 56.612 56.400 0.048 0.000 0.936 230 E CB 0.383 30.101 29.700 0.031 0.000 0.926 230 E HN 0.877 nan 8.360 nan 0.000 0.459 231 G N 3.217 112.003 108.800 -0.024 0.000 2.671 231 G HA2 0.391 4.349 3.960 -0.003 0.000 0.275 231 G HA3 0.391 4.349 3.960 -0.003 0.000 0.275 231 G C -0.934 173.903 174.900 -0.105 0.000 1.368 231 G CA -0.515 44.543 45.100 -0.070 0.000 1.044 231 G HN 0.722 nan 8.290 nan 0.000 0.543 232 E N -1.485 118.607 120.200 -0.180 0.000 2.343 232 E HA 0.628 4.976 4.350 -0.003 0.000 0.270 232 E C -1.494 174.904 176.600 -0.337 0.000 0.895 232 E CA -0.829 55.451 56.400 -0.200 0.000 0.767 232 E CB 1.995 31.613 29.700 -0.137 0.000 1.248 232 E HN 0.184 nan 8.360 nan 0.000 0.440 233 S N 1.659 117.195 115.700 -0.274 0.000 2.456 233 S HA 0.432 4.900 4.470 -0.003 0.000 0.316 233 S C -0.927 173.551 174.600 -0.203 0.000 1.089 233 S CA -0.716 57.296 58.200 -0.314 0.000 1.101 233 S CB 0.167 63.232 63.200 -0.226 0.000 0.995 233 S HN 0.328 nan 8.310 nan 0.000 0.468 234 F N 2.461 122.223 119.950 -0.313 0.000 2.456 234 F HA 0.639 5.164 4.527 -0.002 0.000 0.358 234 F C 0.784 176.304 175.800 -0.467 0.000 1.095 234 F CA -1.038 56.750 58.000 -0.354 0.000 1.216 234 F CB 0.296 39.008 39.000 -0.481 0.000 1.125 234 F HN 0.651 nan 8.300 nan 0.000 0.549 235 A N 2.190 125.111 122.820 0.168 0.000 2.593 235 A HA 0.808 5.127 4.320 -0.003 0.000 0.290 235 A C -1.579 176.293 177.584 0.480 0.000 1.126 235 A CA -0.765 51.466 52.037 0.324 0.000 0.695 235 A CB 1.243 20.392 19.000 0.249 0.000 1.290 235 A HN 0.379 nan 8.150 nan 0.000 0.414 236 V N 0.631 120.725 119.914 0.299 0.000 2.481 236 V HA 0.656 4.774 4.120 -0.003 0.000 0.286 236 V C 0.867 177.036 176.094 0.124 0.000 1.042 236 V CA 0.094 62.425 62.300 0.052 0.000 0.928 236 V CB 1.397 32.930 31.823 -0.484 0.000 0.986 236 V HN 1.231 nan 8.190 nan 0.000 0.462 237 G N 2.409 111.262 108.800 0.090 0.000 2.388 237 G HA2 0.772 4.731 3.960 -0.003 0.000 0.330 237 G HA3 0.772 4.731 3.960 -0.003 0.000 0.330 237 G C -0.581 174.216 174.900 -0.173 0.000 1.142 237 G CA -0.033 44.910 45.100 -0.262 0.000 0.908 237 G HN 1.166 nan 8.290 nan 0.000 0.473 238 A N 2.194 124.895 122.820 -0.199 0.000 2.569 238 A HA 0.815 5.133 4.320 -0.003 0.000 0.290 238 A C 0.080 177.610 177.584 -0.089 0.000 1.136 238 A CA -0.920 51.059 52.037 -0.097 0.000 0.710 238 A CB 1.222 20.200 19.000 -0.037 0.000 1.303 238 A HN 0.712 nan 8.150 nan 0.000 0.413 239 R N 0.509 120.988 120.500 -0.035 0.000 2.640 239 R HA 0.067 4.406 4.340 -0.003 0.000 0.270 239 R C 0.656 176.947 176.300 -0.016 0.000 1.024 239 R CA 0.149 56.236 56.100 -0.022 0.000 1.085 239 R CB 0.498 30.803 30.300 0.008 0.000 0.963 239 R HN 0.726 nan 8.270 nan 0.000 0.426 240 K N 1.251 121.641 120.400 -0.018 0.000 2.211 240 K HA -0.160 4.158 4.320 -0.003 0.000 0.204 240 K C 1.815 178.417 176.600 0.004 0.000 1.047 240 K CA 1.638 57.920 56.287 -0.008 0.000 0.935 240 K CB -0.131 32.368 32.500 -0.002 0.000 0.728 240 K HN 0.527 nan 8.250 nan 0.000 0.452 241 V N -1.067 118.853 119.914 0.010 0.000 2.809 241 V HA -0.093 4.025 4.120 -0.003 0.000 0.256 241 V C 0.799 176.912 176.094 0.033 0.000 1.080 241 V CA 1.343 63.653 62.300 0.016 0.000 1.102 241 V CB -0.275 31.557 31.823 0.015 0.000 0.705 241 V HN 0.068 nan 8.190 nan 0.000 0.475 242 D N 1.416 121.847 120.400 0.051 0.000 3.032 242 D HA 0.108 4.746 4.640 -0.003 0.000 0.241 242 D C 1.381 177.712 176.300 0.052 0.000 1.196 242 D CA 0.002 54.058 54.000 0.094 0.000 0.927 242 D CB 0.389 41.282 40.800 0.156 0.000 1.129 242 D HN 0.372 nan 8.370 nan 0.000 0.458 243 K N -0.363 120.049 120.400 0.020 0.000 2.063 243 K HA -0.104 4.214 4.320 -0.003 0.000 0.208 243 K C 1.772 178.336 176.600 -0.059 0.000 1.048 243 K CA 1.011 57.289 56.287 -0.014 0.000 0.928 243 K CB -0.585 31.907 32.500 -0.015 0.000 0.713 243 K HN 0.209 nan 8.250 nan 0.000 0.442 244 T N 2.288 116.803 114.554 -0.064 0.000 2.777 244 T HA -0.111 4.238 4.350 -0.003 0.000 0.266 244 T C 1.863 176.349 174.700 -0.356 0.000 1.040 244 T CA 0.894 62.868 62.100 -0.211 0.000 1.141 244 T CB -0.249 68.512 68.868 -0.178 0.000 0.868 244 T HN 0.084 nan 8.240 nan 0.000 0.444 245 L N 1.320 122.482 121.223 -0.101 0.000 2.042 245 L HA -0.044 4.294 4.340 -0.003 0.000 0.210 245 L C 2.048 178.831 176.870 -0.146 0.000 1.076 245 L CA 1.570 56.387 54.840 -0.037 0.000 0.749 245 L CB -0.744 41.465 42.059 0.251 0.000 0.893 245 L HN 0.132 nan 8.230 nan 0.000 0.432 246 I N -0.084 120.426 120.570 -0.099 0.000 2.163 246 I HA -0.296 3.872 4.170 -0.003 0.000 0.243 246 I C 2.480 178.496 176.117 -0.169 0.000 1.085 246 I CA 1.497 62.734 61.300 -0.104 0.000 1.347 246 I CB -1.183 36.787 38.000 -0.050 0.000 1.044 246 I HN 0.387 nan 8.210 nan 0.000 0.408 247 K N 0.461 120.742 120.400 -0.199 0.000 2.097 247 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 247 K C 2.024 178.457 176.600 -0.278 0.000 1.049 247 K CA 0.926 57.089 56.287 -0.207 0.000 0.933 247 K CB -0.048 32.330 32.500 -0.203 0.000 0.717 247 K HN 0.180 nan 8.250 nan 0.000 0.442 248 K N 0.873 120.997 120.400 -0.460 0.000 2.148 248 K HA -0.052 4.266 4.320 -0.003 0.000 0.204 248 K C 2.039 178.449 176.600 -0.316 0.000 1.050 248 K CA 1.054 57.011 56.287 -0.551 0.000 0.942 248 K CB -0.161 31.538 32.500 -1.335 0.000 0.724 248 K HN 0.229 nan 8.250 nan 0.000 0.446 249 I N 1.437 121.794 120.570 -0.355 0.000 2.233 249 I HA -0.241 3.928 4.170 -0.003 0.000 0.243 249 I C 1.817 177.532 176.117 -0.669 0.000 1.093 249 I CA 0.781 61.784 61.300 -0.495 0.000 1.380 249 I CB -0.329 37.390 38.000 -0.469 0.000 1.067 249 I HN 0.105 nan 8.210 nan 0.000 0.413 250 N N 0.958 119.409 118.700 -0.415 0.000 2.094 250 N HA -0.240 4.498 4.740 -0.003 0.000 0.191 250 N C 1.846 177.298 175.510 -0.097 0.000 1.023 250 N CA 1.503 54.428 53.050 -0.208 0.000 0.857 250 N CB -0.391 38.055 38.487 -0.069 0.000 1.013 250 N HN 0.485 nan 8.380 nan 0.000 0.426 251 Q N -0.283 119.463 119.800 -0.089 0.000 2.119 251 Q HA -0.011 4.327 4.340 -0.003 0.000 0.201 251 Q C 2.197 178.216 176.000 0.032 0.000 0.972 251 Q CA 1.249 57.051 55.803 -0.000 0.000 0.847 251 Q CB -0.291 28.458 28.738 0.019 0.000 0.903 251 Q HN 0.425 nan 8.270 nan 0.000 0.433 252 G N 0.509 109.298 108.800 -0.018 0.000 2.421 252 G HA2 -0.241 3.718 3.960 -0.003 0.000 0.216 252 G HA3 -0.241 3.718 3.960 -0.003 0.000 0.216 252 G C 0.982 175.970 174.900 0.146 0.000 1.171 252 G CA 0.609 45.711 45.100 0.002 0.000 0.775 252 G HN 0.191 nan 8.290 nan 0.000 0.543 253 F N 1.457 121.492 119.950 0.141 0.000 2.095 253 F HA -0.023 4.503 4.527 -0.003 0.000 0.298 253 F C 2.734 178.626 175.800 0.154 0.000 1.104 253 F CA 1.165 59.289 58.000 0.207 0.000 1.232 253 F CB -0.944 38.157 39.000 0.168 0.000 0.987 253 F HN 0.274 nan 8.300 nan 0.000 0.475 254 E N -0.608 119.765 120.200 0.288 0.000 2.077 254 E HA -0.173 4.176 4.350 -0.003 0.000 0.193 254 E C 2.124 178.837 176.600 0.189 0.000 0.989 254 E CA 1.860 58.372 56.400 0.186 0.000 0.800 254 E CB -0.460 29.307 29.700 0.113 0.000 0.746 254 E HN 0.332 nan 8.360 nan 0.000 0.452 255 T N 1.756 116.400 114.554 0.149 0.000 2.746 255 T HA -0.117 4.231 4.350 -0.003 0.000 0.267 255 T C 1.978 176.761 174.700 0.138 0.000 1.039 255 T CA 0.855 63.018 62.100 0.106 0.000 1.142 255 T CB -0.172 68.718 68.868 0.036 0.000 0.866 255 T HN 0.091 nan 8.240 nan 0.000 0.444 256 L N -0.684 120.665 121.223 0.210 0.000 2.141 256 L HA -0.048 4.290 4.340 -0.003 0.000 0.209 256 L C 2.357 179.395 176.870 0.280 0.000 1.094 256 L CA 1.285 56.274 54.840 0.248 0.000 0.763 256 L CB -0.517 41.758 42.059 0.359 0.000 0.908 256 L HN 0.241 nan 8.230 nan 0.000 0.437 257 Y N 0.998 121.417 120.300 0.199 0.000 2.263 257 Y HA -0.217 4.331 4.550 -0.003 0.000 0.292 257 Y C 2.511 178.467 175.900 0.093 0.000 1.130 257 Y CA 1.481 59.656 58.100 0.126 0.000 1.179 257 Y CB 0.108 38.545 38.460 -0.038 0.000 0.998 257 Y HN -0.063 nan 8.280 nan 0.000 0.532 258 K N 0.621 121.113 120.400 0.153 0.000 2.097 258 K HA -0.151 4.167 4.320 -0.003 0.000 0.205 258 K C 1.414 178.026 176.600 0.020 0.000 1.050 258 K CA 1.520 57.856 56.287 0.082 0.000 0.938 258 K CB -0.374 32.184 32.500 0.095 0.000 0.718 258 K HN 0.510 nan 8.250 nan 0.000 0.442 259 N N -1.224 117.495 118.700 0.031 0.000 2.336 259 N HA 0.063 4.802 4.740 -0.003 0.000 0.189 259 N C 0.898 176.407 175.510 -0.003 0.000 1.113 259 N CA 0.843 53.902 53.050 0.015 0.000 0.858 259 N CB 0.638 39.139 38.487 0.024 0.000 0.970 259 N HN 0.185 nan 8.380 nan 0.000 0.471 260 G N -0.002 108.778 108.800 -0.033 0.000 2.217 260 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.246 260 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.246 260 G C 0.924 175.838 174.900 0.023 0.000 0.990 260 G CA 0.375 45.447 45.100 -0.045 0.000 0.627 260 G HN 0.322 nan 8.290 nan 0.000 0.522 261 E N -0.255 119.984 120.200 0.064 0.000 2.106 261 E HA 0.015 4.364 4.350 -0.003 0.000 0.192 261 E C 1.930 178.612 176.600 0.137 0.000 0.984 261 E CA 1.046 57.495 56.400 0.082 0.000 0.806 261 E CB -0.297 29.445 29.700 0.071 0.000 0.750 261 E HN 0.637 nan 8.360 nan 0.000 0.458 262 F N 1.949 121.955 119.950 0.094 0.000 2.095 262 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 262 F C 2.313 178.238 175.800 0.208 0.000 1.104 262 F CA 1.647 59.764 58.000 0.195 0.000 1.232 262 F CB 0.075 39.270 39.000 0.326 0.000 0.987 262 F HN -0.016 nan 8.300 nan 0.000 0.475 263 Q N 0.513 120.540 119.800 0.379 0.000 2.135 263 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 263 Q C 2.074 178.183 176.000 0.182 0.000 0.981 263 Q CA 1.883 57.850 55.803 0.274 0.000 0.856 263 Q CB -0.277 28.502 28.738 0.070 0.000 0.902 263 Q HN 0.388 nan 8.270 nan 0.000 0.425 264 K N 0.070 120.538 120.400 0.114 0.000 2.025 264 K HA -0.080 4.239 4.320 -0.003 0.000 0.207 264 K C 2.029 178.681 176.600 0.086 0.000 1.049 264 K CA 1.207 57.539 56.287 0.074 0.000 0.933 264 K CB -0.159 32.364 32.500 0.039 0.000 0.714 264 K HN 0.194 nan 8.250 nan 0.000 0.438 265 I N 0.434 121.054 120.570 0.084 0.000 2.179 265 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 265 I C 2.629 178.946 176.117 0.335 0.000 1.088 265 I CA 0.976 62.355 61.300 0.131 0.000 1.357 265 I CB -0.337 37.629 38.000 -0.057 0.000 1.051 265 I HN 0.148 nan 8.210 nan 0.000 0.409 266 S N 0.840 116.746 115.700 0.344 0.000 2.370 266 S HA -0.249 4.219 4.470 -0.003 0.000 0.226 266 S C 2.007 176.806 174.600 0.333 0.000 1.033 266 S CA 1.951 60.440 58.200 0.481 0.000 1.011 266 S CB -0.507 62.991 63.200 0.497 0.000 0.852 266 S HN 0.471 nan 8.310 nan 0.000 0.457 267 N N 0.996 119.830 118.700 0.225 0.000 2.188 267 N HA -0.152 4.586 4.740 -0.003 0.000 0.184 267 N C 1.962 177.498 175.510 0.044 0.000 1.018 267 N CA 1.318 54.451 53.050 0.139 0.000 0.858 267 N CB -0.311 38.235 38.487 0.098 0.000 0.989 267 N HN 0.520 nan 8.380 nan 0.000 0.426 268 K N -0.335 120.058 120.400 -0.012 0.000 2.063 268 K HA -0.163 4.156 4.320 -0.003 0.000 0.208 268 K C 1.700 178.059 176.600 -0.402 0.000 1.048 268 K CA 1.555 57.710 56.287 -0.221 0.000 0.928 268 K CB -0.224 32.097 32.500 -0.297 0.000 0.713 268 K HN 0.232 nan 8.250 nan 0.000 0.442 269 W N -0.923 120.273 121.300 -0.173 0.000 2.539 269 W HA 0.093 4.751 4.660 -0.004 0.000 0.281 269 W C 1.362 177.543 176.519 -0.562 0.000 1.220 269 W CA 0.024 57.105 57.345 -0.441 0.000 1.332 269 W CB 0.160 29.154 29.460 -0.776 0.000 1.095 269 W HN 0.006 nan 8.180 nan 0.000 0.571 270 F N -1.072 119.013 119.950 0.226 0.000 2.728 270 F HA 0.413 4.939 4.527 -0.002 0.000 0.314 270 F C 1.833 177.676 175.800 0.072 0.000 1.094 270 F CA 0.207 58.276 58.000 0.114 0.000 1.217 270 F CB -0.172 38.850 39.000 0.037 0.000 1.056 270 F HN -0.031 nan 8.300 nan 0.000 0.577 271 G N 1.155 110.067 108.800 0.187 0.000 2.155 271 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.257 271 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.257 271 G C 0.111 175.100 174.900 0.150 0.000 0.983 271 G CA 0.687 45.866 45.100 0.131 0.000 0.676 271 G HN 0.532 nan 8.290 nan 0.000 0.528 272 E N -1.166 119.155 120.200 0.201 0.000 2.437 272 E HA 0.503 4.851 4.350 -0.003 0.000 0.280 272 E C -1.874 174.865 176.600 0.232 0.000 1.044 272 E CA -1.011 55.496 56.400 0.178 0.000 0.826 272 E CB 0.688 30.470 29.700 0.136 0.000 1.358 272 E HN -0.043 nan 8.360 nan 0.000 0.459 273 D N 1.341 121.872 120.400 0.219 0.000 2.339 273 D HA 0.123 4.761 4.640 -0.003 0.000 0.241 273 D C 0.668 177.120 176.300 0.254 0.000 1.183 273 D CA -0.438 53.744 54.000 0.302 0.000 0.859 273 D CB 1.671 42.648 40.800 0.294 0.000 1.067 273 D HN 0.455 nan 8.370 nan 0.000 0.484 274 V N 1.969 122.075 119.914 0.320 0.000 3.596 274 V HA 0.469 4.588 4.120 -0.003 0.000 0.289 274 V C 0.925 177.133 176.094 0.190 0.000 1.336 274 V CA -0.080 62.318 62.300 0.163 0.000 1.137 274 V CB -0.814 31.005 31.823 -0.007 0.000 0.966 274 V HN 0.553 nan 8.190 nan 0.000 0.428 275 A N 2.286 125.250 122.820 0.239 0.000 2.540 275 A HA 0.446 4.764 4.320 -0.003 0.000 0.239 275 A C 0.964 178.424 177.584 -0.207 0.000 1.061 275 A CA 0.833 52.777 52.037 -0.155 0.000 0.758 275 A CB -0.368 18.289 19.000 -0.571 0.000 0.991 275 A HN 0.874 nan 8.150 nan 0.000 0.502 276 T N 0.252 114.666 114.554 -0.234 0.000 2.816 276 T HA 0.248 4.596 4.350 -0.003 0.000 0.282 276 T C 0.507 175.058 174.700 -0.249 0.000 0.993 276 T CA -0.058 61.921 62.100 -0.202 0.000 0.994 276 T CB 0.631 69.387 68.868 -0.187 0.000 1.025 276 T HN 0.544 nan 8.240 nan 0.000 0.529 277 D N 0.465 120.762 120.400 -0.171 0.000 2.182 277 D HA -0.103 4.536 4.640 -0.003 0.000 0.201 277 D C 2.155 178.350 176.300 -0.175 0.000 0.986 277 D CA 1.320 55.234 54.000 -0.143 0.000 0.847 277 D CB -0.177 40.616 40.800 -0.011 0.000 0.942 277 D HN 0.616 nan 8.370 nan 0.000 0.467 278 Q N 0.120 119.792 119.800 -0.213 0.000 2.050 278 Q HA -0.080 4.259 4.340 -0.003 0.000 0.202 278 Q C 2.385 178.295 176.000 -0.150 0.000 0.980 278 Q CA 0.640 56.327 55.803 -0.194 0.000 0.840 278 Q CB -0.296 28.309 28.738 -0.221 0.000 0.898 278 Q HN 0.123 nan 8.270 nan 0.000 0.424 279 V N 0.978 120.761 119.914 -0.219 0.000 2.490 279 V HA -0.254 3.864 4.120 -0.003 0.000 0.250 279 V C 1.638 177.506 176.094 -0.377 0.000 1.061 279 V CA 1.720 63.859 62.300 -0.270 0.000 1.064 279 V CB -0.342 31.147 31.823 -0.556 0.000 0.670 279 V HN 0.331 nan 8.190 nan 0.000 0.461 280 K N -0.274 119.827 120.400 -0.498 0.000 2.525 280 K HA 0.172 4.491 4.320 -0.003 0.000 0.192 280 K C 1.483 177.985 176.600 -0.163 0.000 1.029 280 K CA 0.681 56.664 56.287 -0.506 0.000 1.029 280 K CB 0.096 32.297 32.500 -0.498 0.000 0.814 280 K HN 0.567 nan 8.250 nan 0.000 0.503 281 G N 2.032 110.768 108.800 -0.107 0.000 2.157 281 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.248 281 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.248 281 G C -0.323 174.568 174.900 -0.015 0.000 0.979 281 G CA -0.141 44.941 45.100 -0.030 0.000 0.650 281 G HN 0.268 nan 8.290 nan 0.000 0.529 282 K N 0.951 121.333 120.400 -0.030 0.000 2.231 282 K HA 0.339 4.658 4.320 -0.003 0.000 0.275 282 K C 1.127 177.767 176.600 0.067 0.000 1.105 282 K CA -0.732 55.563 56.287 0.014 0.000 0.931 282 K CB 0.485 32.988 32.500 0.005 0.000 1.296 282 K HN 0.148 nan 8.250 nan 0.000 0.446 283 R N 1.295 121.839 120.500 0.074 0.000 2.317 283 R HA 0.000 4.339 4.340 -0.003 0.000 0.208 283 R C 0.319 176.711 176.300 0.152 0.000 0.914 283 R CA 0.016 56.173 56.100 0.094 0.000 1.060 283 R CB -0.373 29.920 30.300 -0.012 0.000 1.015 283 R HN 0.588 nan 8.270 nan 0.000 0.498 284 E N 1.359 121.633 120.200 0.123 0.000 2.480 284 E HA 0.080 4.428 4.350 -0.003 0.000 0.258 284 E C 0.390 176.950 176.600 -0.067 0.000 0.984 284 E CA 0.981 57.426 56.400 0.075 0.000 0.930 284 E CB 0.110 29.823 29.700 0.021 0.000 0.936 284 E HN 0.470 nan 8.360 nan 0.000 0.466 285 G N 4.646 113.425 108.800 -0.035 0.000 2.176 285 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.253 285 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.253 285 G C 0.495 175.203 174.900 -0.320 0.000 0.979 285 G CA 0.331 45.319 45.100 -0.188 0.000 0.641 285 G HN 0.765 nan 8.290 nan 0.000 0.530 286 H N -0.185 118.862 119.070 -0.040 0.000 2.652 286 H HA 0.195 4.749 4.556 -0.002 0.000 0.274 286 H C 0.523 175.655 175.328 -0.326 0.000 1.021 286 H CA 0.104 56.047 56.048 -0.175 0.000 1.187 286 H CB 0.358 29.988 29.762 -0.219 0.000 1.505 286 H HN 0.618 nan 8.280 nan 0.000 0.530 287 H N 1.350 120.331 119.070 -0.148 0.000 2.722 287 H HA 0.170 4.724 4.556 -0.003 0.000 0.328 287 H C 0.165 175.381 175.328 -0.187 0.000 1.067 287 H CA -0.191 55.696 56.048 -0.269 0.000 1.447 287 H CB 0.249 29.827 29.762 -0.307 0.000 1.469 287 H HN 0.321 nan 8.280 nan 0.000 0.544 288 H N 0.729 119.860 119.070 0.102 0.000 2.589 288 H HA 0.154 4.708 4.556 -0.003 0.000 0.335 288 H C -0.032 175.430 175.328 0.223 0.000 1.019 288 H CA -1.471 54.678 56.048 0.168 0.000 1.213 288 H CB 0.051 29.927 29.762 0.190 0.000 1.472 288 H HN 0.853 nan 8.280 nan 0.000 0.508 289 H N 3.092 122.273 119.070 0.184 0.000 1.519 289 H HA -0.261 4.294 4.556 -0.003 0.000 0.334 289 H C -0.493 174.995 175.328 0.266 0.000 0.779 289 H CA 1.218 57.359 56.048 0.156 0.000 1.116 289 H CB -1.906 27.912 29.762 0.093 0.000 1.484 289 H HN 1.028 nan 8.280 nan 0.000 0.260 290 H N 0.000 119.134 119.070 0.107 0.000 2.539 290 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 290 H CA 0.000 56.082 56.048 0.057 0.000 1.023 290 H CB 0.000 29.839 29.762 0.128 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496