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 205l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTXXXXXX AAKAELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.735 176.300 -0.942 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.788 32.600 -1.354 0.000 1.302 2 N N 3.005 121.286 118.700 -0.698 0.000 2.774 2 N HA 0.557 5.296 4.740 -0.001 0.000 0.264 2 N C 0.088 175.453 175.510 -0.241 0.000 1.415 2 N CA -0.933 51.918 53.050 -0.331 0.000 0.815 2 N CB 0.536 38.984 38.487 -0.066 0.000 1.514 2 N HN 0.515 nan 8.380 nan 0.000 0.523 3 I N -0.349 120.206 120.570 -0.025 0.000 2.264 3 I HA -0.041 4.128 4.170 -0.001 0.000 0.248 3 I C 1.084 177.089 176.117 -0.187 0.000 1.111 3 I CA 1.446 62.691 61.300 -0.092 0.000 1.382 3 I CB -0.462 37.471 38.000 -0.110 0.000 1.060 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 1.023 120.888 119.950 -0.141 0.000 2.102 4 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 4 F C 2.527 178.352 175.800 0.041 0.000 1.105 4 F CA 1.984 59.926 58.000 -0.098 0.000 1.239 4 F CB -0.693 38.204 39.000 -0.172 0.000 0.991 4 F HN 0.106 nan 8.300 nan 0.000 0.474 5 E N -0.313 119.960 120.200 0.121 0.000 2.106 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 5 E C 2.207 178.767 176.600 -0.068 0.000 0.984 5 E CA 1.129 57.537 56.400 0.014 0.000 0.806 5 E CB -0.259 29.375 29.700 -0.111 0.000 0.750 5 E HN 0.397 nan 8.360 nan 0.000 0.458 6 M N 0.577 120.057 119.600 -0.199 0.000 2.117 6 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 6 M C 1.956 178.174 176.300 -0.137 0.000 1.065 6 M CA 1.494 56.593 55.300 -0.335 0.000 1.114 6 M CB 0.067 32.392 32.600 -0.458 0.000 1.361 6 M HN 0.142 nan 8.290 nan 0.000 0.408 7 L N -0.428 120.741 121.223 -0.090 0.000 2.179 7 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 7 L C 2.574 179.394 176.870 -0.085 0.000 1.096 7 L CA 0.702 55.479 54.840 -0.106 0.000 0.779 7 L CB -0.543 41.377 42.059 -0.230 0.000 0.922 7 L HN 0.299 nan 8.230 nan 0.000 0.443 8 R N 0.992 121.491 120.500 -0.001 0.000 2.105 8 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 8 R C 1.968 178.246 176.300 -0.037 0.000 1.135 8 R CA 1.673 57.723 56.100 -0.084 0.000 0.967 8 R CB -0.552 29.776 30.300 0.047 0.000 0.861 8 R HN 0.266 nan 8.270 nan 0.000 0.442 9 I N 0.408 120.994 120.570 0.028 0.000 2.202 9 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 9 I C 1.550 177.714 176.117 0.078 0.000 1.091 9 I CA 1.639 62.983 61.300 0.074 0.000 1.368 9 I CB -0.307 37.795 38.000 0.170 0.000 1.058 9 I HN 0.179 nan 8.210 nan 0.000 0.410 10 D N 0.351 120.821 120.400 0.116 0.000 2.178 10 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 10 D C 2.081 178.423 176.300 0.070 0.000 0.974 10 D CA 1.095 55.165 54.000 0.117 0.000 0.841 10 D CB -0.045 40.861 40.800 0.176 0.000 0.953 10 D HN 0.359 nan 8.370 nan 0.000 0.478 11 E N -0.211 120.005 120.200 0.028 0.000 2.340 11 E HA 0.231 4.580 4.350 -0.001 0.000 0.198 11 E C 1.366 177.973 176.600 0.012 0.000 0.961 11 E CA 0.521 56.949 56.400 0.048 0.000 0.905 11 E CB 0.805 30.526 29.700 0.035 0.000 0.884 11 E HN 0.185 nan 8.360 nan 0.000 0.491 12 G N 1.614 110.391 108.800 -0.038 0.000 2.741 12 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.222 12 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.222 12 G C -0.950 173.907 174.900 -0.072 0.000 1.364 12 G CA -0.128 44.936 45.100 -0.059 0.000 0.866 12 G HN 0.182 nan 8.290 nan 0.000 0.555 13 L N 0.026 121.210 121.223 -0.065 0.000 2.439 13 L HA 0.868 5.208 4.340 -0.001 0.000 0.270 13 L C -0.208 176.640 176.870 -0.038 0.000 0.972 13 L CA -0.666 54.151 54.840 -0.039 0.000 0.836 13 L CB 1.675 43.713 42.059 -0.035 0.000 1.255 13 L HN 0.773 nan 8.230 nan 0.000 0.404 14 R N 6.111 126.619 120.500 0.013 0.000 2.514 14 R HA 0.420 4.760 4.340 -0.001 0.000 0.296 14 R C -0.226 176.144 176.300 0.118 0.000 1.012 14 R CA -0.602 55.507 56.100 0.015 0.000 0.897 14 R CB 1.759 31.990 30.300 -0.114 0.000 1.184 14 R HN 0.751 nan 8.270 nan 0.000 0.440 15 L N 1.496 122.768 121.223 0.082 0.000 2.591 15 L HA 0.107 4.446 4.340 -0.001 0.000 0.228 15 L C 0.514 177.451 176.870 0.111 0.000 1.133 15 L CA 0.468 55.363 54.840 0.092 0.000 0.880 15 L CB -0.238 41.855 42.059 0.058 0.000 1.033 15 L HN 0.345 nan 8.230 nan 0.000 0.450 16 K N 0.614 121.099 120.400 0.142 0.000 2.324 16 K HA 0.425 4.744 4.320 -0.001 0.000 0.253 16 K C -0.121 176.607 176.600 0.214 0.000 0.932 16 K CA -0.609 55.764 56.287 0.143 0.000 0.799 16 K CB 1.524 34.085 32.500 0.103 0.000 1.154 16 K HN -0.130 nan 8.250 nan 0.000 0.425 17 I N 3.928 124.605 120.570 0.179 0.000 3.110 17 I HA -0.101 4.068 4.170 -0.001 0.000 0.305 17 I C -0.162 176.102 176.117 0.245 0.000 1.232 17 I CA 0.970 62.382 61.300 0.188 0.000 1.431 17 I CB -0.212 37.917 38.000 0.215 0.000 1.320 17 I HN 0.850 nan 8.210 nan 0.000 0.583 18 Y N 2.574 122.918 120.300 0.073 0.000 2.713 18 Y HA 0.549 5.098 4.550 -0.001 0.000 0.335 18 Y C -1.519 174.291 175.900 -0.151 0.000 1.222 18 Y CA -1.555 56.528 58.100 -0.028 0.000 1.061 18 Y CB 0.806 39.256 38.460 -0.017 0.000 1.314 18 Y HN 0.303 nan 8.280 nan 0.000 0.453 19 K N 1.753 122.135 120.400 -0.029 0.000 2.118 19 K HA 0.322 4.642 4.320 -0.001 0.000 0.254 19 K C -1.045 175.600 176.600 0.075 0.000 0.961 19 K CA -0.847 55.290 56.287 -0.251 0.000 0.876 19 K CB 1.395 33.703 32.500 -0.321 0.000 1.077 19 K HN 0.842 nan 8.250 nan 0.000 0.440 20 D N -0.370 119.986 120.400 -0.074 0.000 2.432 20 D HA -0.040 4.599 4.640 -0.001 0.000 0.258 20 D C 0.913 177.187 176.300 -0.044 0.000 1.146 20 D CA -0.423 53.617 54.000 0.068 0.000 1.015 20 D CB 0.807 41.625 40.800 0.030 0.000 1.107 20 D HN 0.491 nan 8.370 nan 0.000 0.529 21 T N -1.396 113.149 114.554 -0.016 0.000 2.969 21 T HA -0.167 4.182 4.350 -0.001 0.000 0.271 21 T C 0.789 175.393 174.700 -0.161 0.000 1.127 21 T CA 1.378 63.439 62.100 -0.065 0.000 1.102 21 T CB -0.269 68.581 68.868 -0.030 0.000 0.855 21 T HN 0.445 nan 8.240 nan 0.000 0.536 22 E N -0.685 119.325 120.200 -0.317 0.000 2.498 22 E HA 0.277 4.626 4.350 -0.001 0.000 0.203 22 E C 1.578 177.694 176.600 -0.807 0.000 1.013 22 E CA 0.477 56.522 56.400 -0.592 0.000 0.927 22 E CB 0.549 29.821 29.700 -0.713 0.000 1.012 22 E HN 0.597 nan 8.360 nan 0.000 0.482 23 G N 1.282 109.766 108.800 -0.526 0.000 2.213 23 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.226 23 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.226 23 G C -0.124 174.634 174.900 -0.236 0.000 0.992 23 G CA -0.179 44.716 45.100 -0.343 0.000 0.632 23 G HN 0.147 nan 8.290 nan 0.000 0.511 24 Y N 0.671 120.903 120.300 -0.113 0.000 2.319 24 Y HA 0.619 5.169 4.550 -0.001 0.000 0.328 24 Y C 0.862 176.622 175.900 -0.233 0.000 1.133 24 Y CA -1.915 56.122 58.100 -0.104 0.000 1.265 24 Y CB 0.038 38.470 38.460 -0.047 0.000 1.218 24 Y HN 0.173 nan 8.280 nan 0.000 0.508 25 Y N 1.559 121.903 120.300 0.073 0.000 2.632 25 Y HA 0.235 4.784 4.550 -0.001 0.000 0.329 25 Y C 0.752 176.551 175.900 -0.168 0.000 1.174 25 Y CA 0.729 58.789 58.100 -0.067 0.000 1.469 25 Y CB 0.324 38.761 38.460 -0.038 0.000 1.242 25 Y HN 0.587 nan 8.280 nan 0.000 0.540 26 T N 4.470 118.841 114.554 -0.305 0.000 2.841 26 T HA 0.698 5.047 4.350 -0.001 0.000 0.296 26 T C -1.260 173.157 174.700 -0.472 0.000 1.166 26 T CA -0.731 61.112 62.100 -0.429 0.000 1.007 26 T CB 1.963 70.407 68.868 -0.706 0.000 1.253 26 T HN 0.538 nan 8.240 nan 0.000 0.511 27 I N -0.717 119.737 120.570 -0.193 0.000 3.099 27 I HA 0.511 4.681 4.170 -0.001 0.000 0.308 27 I C 0.613 176.866 176.117 0.226 0.000 1.405 27 I CA 0.284 61.621 61.300 0.062 0.000 0.953 27 I CB 1.545 39.612 38.000 0.112 0.000 1.324 27 I HN 0.903 nan 8.210 nan 0.000 0.495 28 G N 4.142 113.089 108.800 0.244 0.000 2.591 28 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.298 28 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.298 28 G C -0.063 174.924 174.900 0.144 0.000 1.195 28 G CA 0.492 45.695 45.100 0.172 0.000 0.989 28 G HN 0.678 nan 8.290 nan 0.000 0.551 29 I N 2.820 123.430 120.570 0.066 0.000 2.325 29 I HA 0.472 4.641 4.170 -0.001 0.000 0.285 29 I C 1.421 177.613 176.117 0.124 0.000 1.128 29 I CA 0.899 62.142 61.300 -0.095 0.000 1.261 29 I CB 0.165 37.768 38.000 -0.662 0.000 1.529 29 I HN 1.711 nan 8.210 nan 0.000 0.557 30 G N 2.490 111.435 108.800 0.242 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.185 175.212 174.900 0.213 0.000 1.025 30 G CA -0.021 45.260 45.100 0.302 0.000 0.769 30 G HN 0.718 nan 8.290 nan 0.000 0.507 31 H N -0.065 119.063 119.070 0.096 0.000 3.004 31 H HA 0.480 5.035 4.556 -0.001 0.000 0.267 31 H C 0.627 175.935 175.328 -0.033 0.000 1.165 31 H CA -0.996 55.066 56.048 0.024 0.000 1.450 31 H CB 0.369 30.168 29.762 0.062 0.000 1.488 31 H HN 0.245 nan 8.280 nan 0.000 0.478 32 L N 6.634 127.592 121.223 -0.442 0.000 2.500 32 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 32 L C -0.030 176.561 176.870 -0.465 0.000 1.149 32 L CA 0.562 55.191 54.840 -0.351 0.000 0.897 32 L CB -0.528 41.382 42.059 -0.249 0.000 1.178 32 L HN 0.879 nan 8.230 nan 0.000 0.473 33 L N 3.173 124.251 121.223 -0.242 0.000 2.084 33 L HA 0.078 4.418 4.340 -0.001 0.000 0.202 33 L C 1.260 178.071 176.870 -0.098 0.000 1.074 33 L CA 1.053 55.810 54.840 -0.137 0.000 0.757 33 L CB -0.496 41.558 42.059 -0.008 0.000 0.918 33 L HN 0.819 nan 8.230 nan 0.000 0.444 42 A N 0.344 122.826 122.820 -0.564 0.000 1.859 42 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 42 A C 1.127 178.486 177.584 -0.375 0.000 1.198 42 A CA 1.627 53.282 52.037 -0.637 0.000 0.629 42 A CB -0.450 18.386 19.000 -0.274 0.000 0.830 42 A HN 0.558 nan 8.150 nan 0.000 0.446 43 K N -0.327 119.950 120.400 -0.204 0.000 2.349 43 K HA 0.444 4.763 4.320 -0.001 0.000 0.289 43 K C 0.443 176.968 176.600 -0.124 0.000 1.064 43 K CA 0.783 56.994 56.287 -0.127 0.000 0.947 43 K CB 0.786 33.242 32.500 -0.074 0.000 1.007 43 K HN 0.794 nan 8.250 nan 0.000 0.478 44 A N 3.384 126.178 122.820 -0.043 0.000 2.970 44 A HA -0.163 4.156 4.320 -0.001 0.000 0.198 44 A C 1.415 178.990 177.584 -0.015 0.000 0.670 44 A CA 0.154 52.175 52.037 -0.028 0.000 2.027 44 A CB -0.955 18.024 19.000 -0.035 0.000 0.869 44 A HN 0.593 nan 8.150 nan 0.000 0.609 45 E N 0.013 120.200 120.200 -0.022 0.000 2.070 45 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 45 E C 1.948 178.566 176.600 0.030 0.000 1.004 45 E CA 1.794 58.193 56.400 -0.001 0.000 0.805 45 E CB -0.386 29.305 29.700 -0.015 0.000 0.744 45 E HN 0.876 nan 8.360 nan 0.000 0.451 46 L N 1.885 123.128 121.223 0.033 0.000 2.042 46 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 46 L C 1.584 178.478 176.870 0.041 0.000 1.076 46 L CA 1.990 56.864 54.840 0.057 0.000 0.749 46 L CB -0.492 41.601 42.059 0.056 0.000 0.893 46 L HN -0.064 nan 8.230 nan 0.000 0.432 47 D N -0.499 119.915 120.400 0.023 0.000 2.178 47 D HA -0.205 4.434 4.640 -0.001 0.000 0.202 47 D C 2.109 178.419 176.300 0.016 0.000 0.974 47 D CA 1.305 55.316 54.000 0.018 0.000 0.841 47 D CB -0.010 40.796 40.800 0.010 0.000 0.953 47 D HN 0.456 nan 8.370 nan 0.000 0.478 48 K N 0.852 121.261 120.400 0.016 0.000 2.057 48 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 48 K C 1.968 178.581 176.600 0.022 0.000 1.050 48 K CA 1.192 57.488 56.287 0.015 0.000 0.935 48 K CB 0.012 32.520 32.500 0.013 0.000 0.715 48 K HN -0.011 nan 8.250 nan 0.000 0.439 49 A N 0.828 123.669 122.820 0.036 0.000 1.969 49 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 49 A C 1.862 179.451 177.584 0.008 0.000 1.169 49 A CA 1.060 53.119 52.037 0.038 0.000 0.635 49 A CB -0.229 18.826 19.000 0.091 0.000 0.810 49 A HN 0.322 nan 8.150 nan 0.000 0.445 50 I N -1.512 119.066 120.570 0.013 0.000 3.462 50 I HA 0.145 4.314 4.170 -0.001 0.000 0.290 50 I C 1.606 177.728 176.117 0.008 0.000 1.236 50 I CA 1.147 62.450 61.300 0.007 0.000 1.418 50 I CB -1.242 36.766 38.000 0.015 0.000 1.102 50 I HN 0.472 nan 8.210 nan 0.000 0.441 51 G N 3.420 112.226 108.800 0.010 0.000 2.256 51 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.272 51 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.272 51 G C 0.303 175.208 174.900 0.009 0.000 1.076 51 G CA 0.640 45.745 45.100 0.008 0.000 0.882 51 G HN 0.646 nan 8.290 nan 0.000 0.497 52 R N -1.996 118.510 120.500 0.011 0.000 2.728 52 R HA 0.413 4.752 4.340 -0.001 0.000 0.274 52 R C -0.973 175.335 176.300 0.012 0.000 1.032 52 R CA -0.771 55.336 56.100 0.011 0.000 0.866 52 R CB 0.228 30.534 30.300 0.011 0.000 1.263 52 R HN 0.067 nan 8.270 nan 0.000 0.475 53 N N 0.542 119.248 118.700 0.011 0.000 2.399 53 N HA 0.021 4.760 4.740 -0.001 0.000 0.259 53 N C 0.811 176.329 175.510 0.015 0.000 1.160 53 N CA 0.281 53.337 53.050 0.011 0.000 0.946 53 N CB 1.156 39.648 38.487 0.009 0.000 1.156 53 N HN 0.664 nan 8.380 nan 0.000 0.489 54 T N 0.524 115.089 114.554 0.018 0.000 2.976 54 T HA -0.000 4.349 4.350 -0.001 0.000 0.257 54 T C 0.932 175.647 174.700 0.026 0.000 1.051 54 T CA 0.294 62.409 62.100 0.024 0.000 1.141 54 T CB -0.056 68.832 68.868 0.032 0.000 0.881 54 T HN 0.586 nan 8.240 nan 0.000 0.461 55 N N 0.750 119.463 118.700 0.022 0.000 2.815 55 N HA -0.124 4.615 4.740 -0.001 0.000 0.248 55 N C 0.862 176.393 175.510 0.034 0.000 1.110 55 N CA 1.456 54.520 53.050 0.024 0.000 0.699 55 N CB -1.643 36.857 38.487 0.022 0.000 1.040 55 N HN 1.163 nan 8.380 nan 0.000 0.555 56 G N -2.381 106.443 108.800 0.040 0.000 2.166 56 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 56 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 56 G C -0.029 174.913 174.900 0.070 0.000 0.986 56 G CA 0.646 45.781 45.100 0.058 0.000 0.683 56 G HN 0.956 nan 8.290 nan 0.000 0.527 57 V N 1.202 121.151 119.914 0.058 0.000 2.888 57 V HA 0.771 4.890 4.120 -0.001 0.000 0.309 57 V C 0.203 176.328 176.094 0.052 0.000 1.114 57 V CA -0.379 61.957 62.300 0.060 0.000 0.940 57 V CB 2.199 34.052 31.823 0.051 0.000 1.021 57 V HN 0.778 nan 8.190 nan 0.000 0.426 58 I N 0.742 121.346 120.570 0.056 0.000 3.145 58 I HA 0.833 5.002 4.170 -0.001 0.000 0.313 58 I C 0.250 176.394 176.117 0.044 0.000 1.122 58 I CA -0.638 60.691 61.300 0.048 0.000 0.987 58 I CB 2.478 40.511 38.000 0.054 0.000 1.236 58 I HN 0.677 nan 8.210 nan 0.000 0.453 59 T N -0.876 113.700 114.554 0.037 0.000 2.788 59 T HA 0.227 4.576 4.350 -0.001 0.000 0.280 59 T C 0.799 175.523 174.700 0.040 0.000 0.984 59 T CA -0.290 61.830 62.100 0.034 0.000 0.972 59 T CB 1.349 70.233 68.868 0.027 0.000 1.039 59 T HN 0.917 nan 8.240 nan 0.000 0.530 60 K N -0.160 120.262 120.400 0.037 0.000 2.155 60 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 60 K C 1.328 177.958 176.600 0.051 0.000 1.052 60 K CA 1.316 57.628 56.287 0.043 0.000 0.948 60 K CB -0.317 32.203 32.500 0.034 0.000 0.728 60 K HN 0.587 nan 8.250 nan 0.000 0.448 61 D N 1.073 121.498 120.400 0.041 0.000 2.117 61 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 61 D C 1.541 177.869 176.300 0.047 0.000 0.982 61 D CA 1.227 55.251 54.000 0.040 0.000 0.828 61 D CB 0.103 40.919 40.800 0.026 0.000 0.967 61 D HN 0.359 nan 8.370 nan 0.000 0.464 62 E N 0.164 120.389 120.200 0.041 0.000 2.152 62 E HA 0.002 4.351 4.350 -0.001 0.000 0.192 62 E C 2.001 178.630 176.600 0.049 0.000 0.983 62 E CA 0.769 57.191 56.400 0.036 0.000 0.818 62 E CB -0.001 29.716 29.700 0.028 0.000 0.758 62 E HN 0.188 nan 8.360 nan 0.000 0.467 63 A N 1.330 124.189 122.820 0.064 0.000 2.015 63 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 63 A C 1.838 179.506 177.584 0.141 0.000 1.163 63 A CA 1.116 53.203 52.037 0.084 0.000 0.646 63 A CB -0.232 18.817 19.000 0.080 0.000 0.806 63 A HN 0.130 nan 8.150 nan 0.000 0.448 64 E N -0.582 119.705 120.200 0.146 0.000 2.208 64 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 64 E C 1.976 178.701 176.600 0.208 0.000 0.988 64 E CA 1.003 57.538 56.400 0.225 0.000 0.828 64 E CB -0.029 29.768 29.700 0.162 0.000 0.763 64 E HN 0.653 nan 8.360 nan 0.000 0.478 65 K N 0.559 121.031 120.400 0.119 0.000 2.031 65 K HA -0.139 4.180 4.320 -0.001 0.000 0.205 65 K C 1.931 178.580 176.600 0.082 0.000 1.049 65 K CA 0.623 56.957 56.287 0.079 0.000 0.939 65 K CB 0.108 32.629 32.500 0.036 0.000 0.717 65 K HN -0.013 nan 8.250 nan 0.000 0.438 66 L N 0.846 122.099 121.223 0.050 0.000 2.042 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 66 L C 2.203 179.178 176.870 0.176 0.000 1.076 66 L CA 1.526 56.345 54.840 -0.035 0.000 0.749 66 L CB -1.150 40.770 42.059 -0.231 0.000 0.893 66 L HN 0.227 nan 8.230 nan 0.000 0.432 67 F N 0.989 121.005 119.950 0.110 0.000 2.095 67 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 67 F C 2.436 178.391 175.800 0.259 0.000 1.104 67 F CA 1.433 59.568 58.000 0.224 0.000 1.232 67 F CB -0.642 38.489 39.000 0.217 0.000 0.987 67 F HN 0.241 nan 8.300 nan 0.000 0.475 68 N N 0.542 119.364 118.700 0.203 0.000 2.069 68 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 68 N C 1.898 177.478 175.510 0.116 0.000 1.031 68 N CA 1.682 54.818 53.050 0.144 0.000 0.852 68 N CB -0.699 37.847 38.487 0.099 0.000 1.018 68 N HN 0.499 nan 8.380 nan 0.000 0.423 69 Q N 0.438 120.303 119.800 0.108 0.000 2.061 69 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 69 Q C 1.221 177.284 176.000 0.105 0.000 0.984 69 Q CA 1.281 57.132 55.803 0.081 0.000 0.846 69 Q CB -0.061 28.706 28.738 0.049 0.000 0.902 69 Q HN 0.366 nan 8.270 nan 0.000 0.421 70 D N -0.184 120.322 120.400 0.176 0.000 2.117 70 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 70 D C 1.955 178.402 176.300 0.244 0.000 0.987 70 D CA 0.995 55.131 54.000 0.227 0.000 0.829 70 D CB -0.153 40.851 40.800 0.339 0.000 0.961 70 D HN 0.076 nan 8.370 nan 0.000 0.460 71 V N 0.920 120.930 119.914 0.159 0.000 2.379 71 V HA -0.199 3.921 4.120 -0.001 0.000 0.245 71 V C 2.123 178.217 176.094 0.001 0.000 1.044 71 V CA 1.641 63.925 62.300 -0.027 0.000 1.036 71 V CB -0.438 31.027 31.823 -0.597 0.000 0.664 71 V HN 0.060 nan 8.190 nan 0.000 0.453 72 D N 0.546 120.965 120.400 0.031 0.000 2.104 72 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 72 D C 2.131 178.443 176.300 0.021 0.000 0.994 72 D CA 1.672 55.691 54.000 0.033 0.000 0.830 72 D CB -0.172 40.656 40.800 0.046 0.000 0.959 72 D HN 0.358 nan 8.370 nan 0.000 0.452 73 A N 0.306 123.146 122.820 0.032 0.000 1.940 73 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 73 A C 2.340 179.926 177.584 0.004 0.000 1.176 73 A CA 2.358 54.404 52.037 0.016 0.000 0.631 73 A CB -0.996 18.016 19.000 0.020 0.000 0.814 73 A HN 0.336 nan 8.150 nan 0.000 0.446 74 A N -0.621 122.216 122.820 0.029 0.000 1.873 74 A HA 0.051 4.371 4.320 -0.001 0.000 0.215 74 A C 2.225 179.793 177.584 -0.027 0.000 1.186 74 A CA 1.672 53.724 52.037 0.025 0.000 0.616 74 A CB -0.919 18.151 19.000 0.117 0.000 0.823 74 A HN 0.398 nan 8.150 nan 0.000 0.442 75 V N -0.121 119.770 119.914 -0.039 0.000 2.295 75 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 75 V C 2.614 178.623 176.094 -0.142 0.000 1.049 75 V CA 2.342 64.574 62.300 -0.114 0.000 1.024 75 V CB -0.862 30.919 31.823 -0.070 0.000 0.648 75 V HN 0.515 nan 8.190 nan 0.000 0.447 76 R N 0.253 120.708 120.500 -0.076 0.000 2.091 76 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 76 R C 2.435 178.692 176.300 -0.072 0.000 1.136 76 R CA 1.649 57.709 56.100 -0.067 0.000 0.959 76 R CB -0.890 29.390 30.300 -0.034 0.000 0.856 76 R HN 0.603 nan 8.270 nan 0.000 0.437 77 G N 0.292 109.055 108.800 -0.061 0.000 2.408 77 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 77 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 77 G C 1.404 176.260 174.900 -0.073 0.000 1.150 77 G CA 0.564 45.632 45.100 -0.054 0.000 0.776 77 G HN 0.201 nan 8.290 nan 0.000 0.542 78 I N 0.335 120.837 120.570 -0.113 0.000 2.179 78 I HA -0.116 4.054 4.170 -0.001 0.000 0.242 78 I C 2.631 178.652 176.117 -0.161 0.000 1.088 78 I CA 0.756 61.969 61.300 -0.146 0.000 1.357 78 I CB -0.145 37.695 38.000 -0.268 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N 0.038 121.134 121.223 -0.211 0.000 2.191 79 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 79 L C 2.354 179.178 176.870 -0.077 0.000 1.103 79 L CA 1.180 55.924 54.840 -0.160 0.000 0.769 79 L CB -0.478 41.485 42.059 -0.159 0.000 0.908 79 L HN 0.205 nan 8.230 nan 0.000 0.438 80 R N -0.776 119.686 120.500 -0.064 0.000 2.300 80 R HA 0.060 4.399 4.340 -0.001 0.000 0.199 80 R C 0.641 176.925 176.300 -0.027 0.000 0.920 80 R CA -0.158 55.920 56.100 -0.037 0.000 1.046 80 R CB 0.035 30.316 30.300 -0.031 0.000 0.984 80 R HN 0.234 nan 8.270 nan 0.000 0.493 81 N N 0.502 119.183 118.700 -0.032 0.000 2.455 81 N HA 0.102 4.842 4.740 -0.001 0.000 0.280 81 N C 0.450 175.956 175.510 -0.006 0.000 1.055 81 N CA 0.088 53.128 53.050 -0.017 0.000 0.961 81 N CB 1.764 40.240 38.487 -0.018 0.000 1.121 81 N HN -0.001 nan 8.380 nan 0.000 0.476 82 A N 4.363 127.183 122.820 -0.000 0.000 1.902 82 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 82 A C 1.691 179.283 177.584 0.012 0.000 1.181 82 A CA 1.525 53.565 52.037 0.006 0.000 0.623 82 A CB -0.072 18.930 19.000 0.004 0.000 0.818 82 A HN 0.710 nan 8.150 nan 0.000 0.443 83 K N -0.382 120.026 120.400 0.013 0.000 2.361 83 K HA 0.300 4.619 4.320 -0.001 0.000 0.196 83 K C 1.473 178.090 176.600 0.029 0.000 1.039 83 K CA 0.379 56.678 56.287 0.020 0.000 1.001 83 K CB -0.073 32.439 32.500 0.021 0.000 0.795 83 K HN 0.480 nan 8.250 nan 0.000 0.495 84 L N 0.034 121.273 121.223 0.026 0.000 2.221 84 L HA 0.086 4.425 4.340 -0.001 0.000 0.202 84 L C 2.282 179.194 176.870 0.071 0.000 1.074 84 L CA 0.548 55.414 54.840 0.042 0.000 0.795 84 L CB -0.265 41.806 42.059 0.020 0.000 0.960 84 L HN 0.068 nan 8.230 nan 0.000 0.458 85 K N 0.928 121.353 120.400 0.041 0.000 2.034 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.214 85 K C -0.620 176.051 176.600 0.118 0.000 1.051 85 K CA 1.939 58.262 56.287 0.060 0.000 0.931 85 K CB -0.804 31.710 32.500 0.023 0.000 0.715 85 K HN 0.133 nan 8.250 nan 0.000 0.446 86 P HA -0.122 nan 4.420 nan 0.000 0.217 86 P C 1.359 178.716 177.300 0.096 0.000 1.150 86 P CA 1.019 64.166 63.100 0.077 0.000 0.832 86 P CB 0.017 31.745 31.700 0.047 0.000 0.787 87 V N -1.186 118.791 119.914 0.105 0.000 2.270 87 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 87 V C 2.421 178.616 176.094 0.169 0.000 1.043 87 V CA 1.668 64.036 62.300 0.113 0.000 1.014 87 V CB -1.567 30.313 31.823 0.096 0.000 0.645 87 V HN -0.015 nan 8.190 nan 0.000 0.447 88 Y N 1.710 122.044 120.300 0.057 0.000 2.081 88 Y HA -0.314 4.235 4.550 -0.002 0.000 0.280 88 Y C 2.448 178.382 175.900 0.058 0.000 1.163 88 Y CA 2.270 60.408 58.100 0.063 0.000 1.135 88 Y CB -0.450 38.038 38.460 0.047 0.000 0.970 88 Y HN 0.314 nan 8.280 nan 0.000 0.498 89 D N -0.676 119.874 120.400 0.251 0.000 2.158 89 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 89 D C 2.378 178.701 176.300 0.039 0.000 0.995 89 D CA 1.741 55.819 54.000 0.132 0.000 0.846 89 D CB -0.613 40.268 40.800 0.135 0.000 0.941 89 D HN 0.501 nan 8.370 nan 0.000 0.456 90 S N -0.615 115.117 115.700 0.054 0.000 2.515 90 S HA -0.019 4.451 4.470 -0.001 0.000 0.231 90 S C 0.989 175.620 174.600 0.051 0.000 0.987 90 S CA 0.025 58.255 58.200 0.049 0.000 0.936 90 S CB -0.212 63.023 63.200 0.058 0.000 0.766 90 S HN 0.119 nan 8.310 nan 0.000 0.528 91 L N 2.755 123.979 121.223 0.001 0.000 2.375 91 L HA 0.400 4.739 4.340 -0.001 0.000 0.268 91 L C 0.520 177.338 176.870 -0.085 0.000 1.058 91 L CA -1.044 53.797 54.840 0.001 0.000 0.803 91 L CB 0.645 42.695 42.059 -0.015 0.000 1.212 91 L HN 0.336 nan 8.230 nan 0.000 0.451 92 D N 1.074 121.429 120.400 -0.075 0.000 2.363 92 D HA 0.031 4.671 4.640 -0.001 0.000 0.240 92 D C 0.770 176.966 176.300 -0.173 0.000 1.236 92 D CA -0.111 53.822 54.000 -0.112 0.000 0.927 92 D CB 1.391 42.115 40.800 -0.126 0.000 1.150 92 D HN 0.590 nan 8.370 nan 0.000 0.458 93 A N 0.875 123.608 122.820 -0.145 0.000 2.019 93 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 93 A C 2.310 179.774 177.584 -0.200 0.000 1.164 93 A CA 1.079 53.033 52.037 -0.138 0.000 0.644 93 A CB -0.683 18.289 19.000 -0.048 0.000 0.805 93 A HN 0.443 nan 8.150 nan 0.000 0.449 94 V N 0.031 119.749 119.914 -0.327 0.000 2.283 94 V HA -0.233 3.886 4.120 -0.001 0.000 0.243 94 V C 2.565 178.310 176.094 -0.582 0.000 1.039 94 V CA 2.092 64.010 62.300 -0.638 0.000 1.016 94 V CB -0.749 30.573 31.823 -0.835 0.000 0.650 94 V HN 0.544 nan 8.190 nan 0.000 0.449 95 R N -0.259 119.977 120.500 -0.440 0.000 2.159 95 R HA -0.139 4.200 4.340 -0.001 0.000 0.237 95 R C 2.457 178.625 176.300 -0.220 0.000 1.131 95 R CA 1.192 57.090 56.100 -0.337 0.000 0.982 95 R CB -0.376 29.813 30.300 -0.186 0.000 0.868 95 R HN 0.473 nan 8.270 nan 0.000 0.453 96 R N 0.478 120.841 120.500 -0.229 0.000 2.091 96 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 96 R C 2.379 178.649 176.300 -0.051 0.000 1.136 96 R CA 1.451 57.420 56.100 -0.219 0.000 0.959 96 R CB -0.359 29.674 30.300 -0.446 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N 1.134 123.884 122.820 -0.117 0.000 1.883 97 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 97 A C 2.372 179.869 177.584 -0.146 0.000 1.186 97 A CA 1.829 53.831 52.037 -0.057 0.000 0.624 97 A CB -0.783 18.222 19.000 0.008 0.000 0.822 97 A HN 0.424 nan 8.150 nan 0.000 0.444 98 A N -0.761 121.835 122.820 -0.373 0.000 1.908 98 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 98 A C 2.168 179.548 177.584 -0.340 0.000 1.181 98 A CA 1.865 53.522 52.037 -0.633 0.000 0.627 98 A CB -0.608 17.448 19.000 -1.573 0.000 0.818 98 A HN 0.638 nan 8.150 nan 0.000 0.445 99 L N -0.166 121.043 121.223 -0.024 0.000 2.056 99 L HA -0.036 4.304 4.340 -0.001 0.000 0.207 99 L C 2.256 179.211 176.870 0.142 0.000 1.078 99 L CA 1.550 56.552 54.840 0.269 0.000 0.749 99 L CB -0.365 41.908 42.059 0.357 0.000 0.901 99 L HN 0.439 nan 8.230 nan 0.000 0.433 100 I N -0.235 120.411 120.570 0.127 0.000 2.264 100 I HA -0.323 3.847 4.170 -0.001 0.000 0.248 100 I C 2.360 178.527 176.117 0.083 0.000 1.111 100 I CA 1.364 62.725 61.300 0.101 0.000 1.382 100 I CB -0.620 37.429 38.000 0.081 0.000 1.060 100 I HN 0.460 nan 8.210 nan 0.000 0.418 101 N N 1.420 120.142 118.700 0.036 0.000 2.058 101 N HA -0.193 4.547 4.740 -0.001 0.000 0.191 101 N C 1.976 177.568 175.510 0.136 0.000 1.037 101 N CA 1.761 54.846 53.050 0.060 0.000 0.848 101 N CB -0.111 38.402 38.487 0.042 0.000 1.021 101 N HN 0.273 nan 8.380 nan 0.000 0.422 102 M N 0.123 119.760 119.600 0.062 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 102 M C 2.239 178.518 176.300 -0.035 0.000 1.068 102 M CA 1.234 56.492 55.300 -0.069 0.000 1.109 102 M CB -0.238 32.215 32.600 -0.244 0.000 1.342 102 M HN -0.039 nan 8.290 nan 0.000 0.405 103 V N -0.178 119.748 119.914 0.019 0.000 2.407 103 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 103 V C 2.087 178.241 176.094 0.100 0.000 1.055 103 V CA 1.853 64.171 62.300 0.029 0.000 1.049 103 V CB -0.824 31.018 31.823 0.032 0.000 0.662 103 V HN 0.393 nan 8.190 nan 0.000 0.455 104 F N 0.507 120.459 119.950 0.003 0.000 2.171 104 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 104 F C 2.509 178.340 175.800 0.051 0.000 1.090 104 F CA 2.272 60.294 58.000 0.035 0.000 1.293 104 F CB -0.098 38.935 39.000 0.056 0.000 1.013 104 F HN 0.141 nan 8.300 nan 0.000 0.486 105 Q N 0.228 120.223 119.800 0.325 0.000 2.033 105 Q HA -0.160 4.180 4.340 -0.001 0.000 0.196 105 Q C 2.045 178.107 176.000 0.103 0.000 0.970 105 Q CA 1.786 57.736 55.803 0.246 0.000 0.828 105 Q CB -0.140 28.779 28.738 0.301 0.000 0.895 105 Q HN 0.593 nan 8.270 nan 0.000 0.440 106 M N -1.524 118.099 119.600 0.037 0.000 2.383 106 M HA 0.369 4.849 4.480 -0.001 0.000 0.247 106 M C 0.286 176.582 176.300 -0.005 0.000 1.117 106 M CA 0.613 55.920 55.300 0.012 0.000 0.995 106 M CB 0.945 33.529 32.600 -0.026 0.000 1.480 106 M HN 0.155 nan 8.290 nan 0.000 0.485 107 G N 1.690 110.475 108.800 -0.025 0.000 2.731 107 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G C -0.141 174.746 174.900 -0.022 0.000 1.395 107 G CA 0.036 45.117 45.100 -0.031 0.000 0.870 107 G HN 0.586 nan 8.290 nan 0.000 0.591 108 E N -0.137 120.050 120.200 -0.021 0.000 2.058 108 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 108 E C 2.740 179.340 176.600 -0.000 0.000 0.997 108 E CA 1.936 58.327 56.400 -0.015 0.000 0.801 108 E CB -0.088 29.602 29.700 -0.017 0.000 0.746 108 E HN 0.640 nan 8.360 nan 0.000 0.450 109 T N -0.453 114.102 114.554 0.002 0.000 2.708 109 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 109 T C 1.723 176.449 174.700 0.043 0.000 1.037 109 T CA 1.228 63.337 62.100 0.016 0.000 1.146 109 T CB -0.501 68.372 68.868 0.008 0.000 0.865 109 T HN 0.363 nan 8.240 nan 0.000 0.435 110 G N 0.733 109.563 108.800 0.049 0.000 2.408 110 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.217 110 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.217 110 G C 1.680 176.682 174.900 0.170 0.000 1.150 110 G CA 0.698 45.862 45.100 0.107 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.542 111 V N 1.539 121.476 119.914 0.038 0.000 2.427 111 V HA -0.082 4.037 4.120 -0.001 0.000 0.248 111 V C 3.273 179.437 176.094 0.116 0.000 1.051 111 V CA 1.700 63.978 62.300 -0.036 0.000 1.048 111 V CB -0.747 30.979 31.823 -0.161 0.000 0.666 111 V HN 0.442 nan 8.190 nan 0.000 0.456 112 A N 0.587 123.457 122.820 0.083 0.000 2.131 112 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 112 A C 2.199 179.841 177.584 0.095 0.000 1.158 112 A CA 1.710 53.792 52.037 0.074 0.000 0.665 112 A CB -0.808 18.215 19.000 0.038 0.000 0.795 112 A HN 0.572 nan 8.150 nan 0.000 0.460 113 G N -2.425 106.458 108.800 0.139 0.000 2.985 113 G HA2 0.205 4.164 3.960 -0.001 0.000 0.209 113 G HA3 0.205 4.164 3.960 -0.001 0.000 0.209 113 G C 0.363 175.281 174.900 0.030 0.000 1.165 113 G CA -0.123 45.019 45.100 0.070 0.000 0.776 113 G HN 0.372 nan 8.290 nan 0.000 0.541 114 F N 2.014 121.940 119.950 -0.040 0.000 2.913 114 F HA 0.220 4.745 4.527 -0.002 0.000 0.306 114 F C 2.068 177.841 175.800 -0.045 0.000 1.205 114 F CA -0.231 57.742 58.000 -0.045 0.000 1.359 114 F CB -0.313 38.639 39.000 -0.080 0.000 1.260 114 F HN -0.061 nan 8.300 nan 0.000 0.545 115 T N -0.314 114.280 114.554 0.067 0.000 2.653 115 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 115 T C 2.049 176.760 174.700 0.017 0.000 1.035 115 T CA 1.903 64.021 62.100 0.031 0.000 1.154 115 T CB -0.086 68.781 68.868 -0.000 0.000 0.862 115 T HN 0.354 nan 8.240 nan 0.000 0.441 116 N N 0.696 119.399 118.700 0.004 0.000 2.216 116 N HA 0.007 4.747 4.740 -0.001 0.000 0.183 116 N C 2.196 177.708 175.510 0.003 0.000 1.017 116 N CA 0.948 53.995 53.050 -0.005 0.000 0.861 116 N CB -0.379 38.098 38.487 -0.018 0.000 0.986 116 N HN 0.309 nan 8.380 nan 0.000 0.428 117 S N 1.433 117.157 115.700 0.040 0.000 2.383 117 S HA 0.065 4.535 4.470 -0.001 0.000 0.227 117 S C 2.181 176.764 174.600 -0.029 0.000 1.026 117 S CA 0.490 58.705 58.200 0.026 0.000 0.981 117 S CB -0.202 63.057 63.200 0.098 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.310 122.533 121.223 -0.001 0.000 2.083 118 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 118 L C 2.763 179.614 176.870 -0.030 0.000 1.083 118 L CA 1.371 56.196 54.840 -0.025 0.000 0.752 118 L CB -0.472 41.594 42.059 0.012 0.000 0.899 118 L HN 0.287 nan 8.230 nan 0.000 0.433 119 R N 0.491 120.976 120.500 -0.025 0.000 2.073 119 R HA -0.128 4.212 4.340 -0.001 0.000 0.229 119 R C 2.269 178.528 176.300 -0.067 0.000 1.120 119 R CA 1.290 57.367 56.100 -0.038 0.000 0.967 119 R CB -0.157 30.124 30.300 -0.031 0.000 0.862 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.707 120.263 119.600 -0.072 0.000 2.159 120 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 120 M C 2.249 178.455 176.300 -0.156 0.000 1.063 120 M CA 1.477 56.711 55.300 -0.110 0.000 1.110 120 M CB -0.179 32.372 32.600 -0.082 0.000 1.374 120 M HN 0.186 nan 8.290 nan 0.000 0.411 121 L N -0.272 120.888 121.223 -0.106 0.000 2.079 121 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 121 L C 2.656 179.475 176.870 -0.086 0.000 1.081 121 L CA 1.394 56.202 54.840 -0.054 0.000 0.752 121 L CB -0.666 41.367 42.059 -0.043 0.000 0.896 121 L HN 0.411 nan 8.230 nan 0.000 0.433 122 Q N -0.246 119.512 119.800 -0.070 0.000 2.084 122 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 122 Q C 1.987 177.911 176.000 -0.126 0.000 0.978 122 Q CA 1.471 57.240 55.803 -0.056 0.000 0.844 122 Q CB -0.045 28.673 28.738 -0.034 0.000 0.898 122 Q HN 0.604 nan 8.270 nan 0.000 0.426 123 Q N 0.158 119.849 119.800 -0.181 0.000 2.482 123 Q HA -0.035 4.305 4.340 -0.001 0.000 0.209 123 Q C -0.272 175.504 176.000 -0.373 0.000 0.961 123 Q CA 0.236 55.910 55.803 -0.215 0.000 0.945 123 Q CB 0.217 28.848 28.738 -0.179 0.000 1.012 123 Q HN 0.220 nan 8.270 nan 0.000 0.515 124 K N -0.215 119.812 120.400 -0.621 0.000 3.160 124 K HA -0.208 4.112 4.320 -0.001 0.000 0.280 124 K C -0.432 175.274 176.600 -1.491 0.000 1.154 124 K CA 0.620 56.101 56.287 -1.343 0.000 0.822 124 K CB -1.450 30.576 32.500 -0.789 0.000 1.239 124 K HN 0.256 nan 8.250 nan 0.000 0.489 125 R N 0.688 120.674 120.500 -0.857 0.000 4.164 125 R HA 0.056 4.396 4.340 -0.001 0.000 0.195 125 R C 0.877 176.989 176.300 -0.313 0.000 1.712 125 R CA -0.145 55.668 56.100 -0.478 0.000 1.457 125 R CB -0.417 29.733 30.300 -0.250 0.000 1.387 125 R HN 0.280 nan 8.270 nan 0.000 0.785 126 W N 0.524 121.824 121.300 -0.001 0.000 2.298 126 W HA -0.256 4.404 4.660 0.000 0.000 0.328 126 W C 1.408 177.937 176.519 0.015 0.000 1.259 126 W CA 0.791 58.144 57.345 0.013 0.000 1.251 126 W CB -0.307 29.169 29.460 0.027 0.000 1.161 126 W HN 0.331 nan 8.180 nan 0.000 0.466 127 D N 0.123 120.648 120.400 0.208 0.000 2.133 127 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 127 D C 1.918 178.266 176.300 0.080 0.000 0.997 127 D CA 1.949 56.025 54.000 0.126 0.000 0.840 127 D CB -0.539 40.313 40.800 0.085 0.000 0.947 127 D HN 0.402 nan 8.370 nan 0.000 0.452 128 E N 0.420 120.646 120.200 0.044 0.000 2.152 128 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 128 E C 2.065 178.679 176.600 0.023 0.000 0.983 128 E CA 0.910 57.319 56.400 0.015 0.000 0.818 128 E CB -0.116 29.572 29.700 -0.019 0.000 0.758 128 E HN 0.230 nan 8.360 nan 0.000 0.467 129 A N 1.882 124.725 122.820 0.039 0.000 1.969 129 A HA 0.040 4.360 4.320 -0.001 0.000 0.218 129 A C 2.446 180.071 177.584 0.068 0.000 1.169 129 A CA 1.320 53.377 52.037 0.034 0.000 0.635 129 A CB -0.492 18.523 19.000 0.026 0.000 0.810 129 A HN 0.284 nan 8.150 nan 0.000 0.445 130 A N -0.438 122.446 122.820 0.105 0.000 1.877 130 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 130 A C 2.224 179.838 177.584 0.050 0.000 1.186 130 A CA 1.840 53.946 52.037 0.115 0.000 0.620 130 A CB -0.965 18.110 19.000 0.125 0.000 0.822 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.101 121.032 119.914 0.028 0.000 2.343 131 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 131 V C 2.500 178.585 176.094 -0.014 0.000 1.051 131 V CA 2.155 64.447 62.300 -0.012 0.000 1.036 131 V CB -0.888 30.932 31.823 -0.004 0.000 0.654 131 V HN 0.741 nan 8.190 nan 0.000 0.451 132 N N 0.093 118.804 118.700 0.018 0.000 2.188 132 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 132 N C 1.845 177.409 175.510 0.089 0.000 1.018 132 N CA 1.261 54.331 53.050 0.032 0.000 0.858 132 N CB -0.037 38.468 38.487 0.030 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.717 122.029 121.223 0.149 0.000 2.201 133 L HA -0.071 4.269 4.340 -0.001 0.000 0.212 133 L C 2.470 179.531 176.870 0.319 0.000 1.105 133 L CA 0.922 55.968 54.840 0.343 0.000 0.775 133 L CB -0.286 42.018 42.059 0.410 0.000 0.913 133 L HN 0.155 nan 8.230 nan 0.000 0.440 134 A N -0.529 122.287 122.820 -0.006 0.000 2.066 134 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 134 A C 1.298 178.744 177.584 -0.229 0.000 1.157 134 A CA 0.716 52.492 52.037 -0.435 0.000 0.670 134 A CB -0.171 18.356 19.000 -0.788 0.000 0.804 134 A HN 0.236 nan 8.150 nan 0.000 0.453 135 K N 1.965 122.346 120.400 -0.032 0.000 2.751 135 K HA 0.199 4.518 4.320 -0.001 0.000 0.252 135 K C -0.540 176.108 176.600 0.081 0.000 1.277 135 K CA 0.288 56.588 56.287 0.022 0.000 1.226 135 K CB -0.363 32.138 32.500 0.001 0.000 1.658 135 K HN 0.510 nan 8.250 nan 0.000 0.303 136 S N -0.951 114.859 115.700 0.183 0.000 2.607 136 S HA 0.309 4.779 4.470 -0.001 0.000 0.273 136 S C 0.730 175.494 174.600 0.274 0.000 1.148 136 S CA -1.137 57.194 58.200 0.218 0.000 0.833 136 S CB 2.392 65.851 63.200 0.432 0.000 1.130 136 S HN 0.487 nan 8.310 nan 0.000 0.470 137 R N -0.122 120.515 120.500 0.228 0.000 2.081 137 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 137 R C 1.859 178.354 176.300 0.325 0.000 1.131 137 R CA 1.854 58.086 56.100 0.221 0.000 0.960 137 R CB -0.592 29.809 30.300 0.168 0.000 0.856 137 R HN 0.782 nan 8.270 nan 0.000 0.436 138 W N 1.059 122.499 121.300 0.234 0.000 2.290 138 W HA -0.353 4.307 4.660 0.001 0.000 0.328 138 W C 1.952 178.618 176.519 0.246 0.000 1.272 138 W CA 2.211 59.712 57.345 0.259 0.000 1.262 138 W CB -1.145 28.548 29.460 0.387 0.000 1.151 138 W HN 0.253 nan 8.180 nan 0.000 0.473 139 Y N 1.599 121.921 120.300 0.038 0.000 2.224 139 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 139 Y C 2.109 177.919 175.900 -0.151 0.000 1.146 139 Y CA 2.727 60.653 58.100 -0.290 0.000 1.182 139 Y CB -0.977 37.413 38.460 -0.116 0.000 0.983 139 Y HN 0.077 nan 8.280 nan 0.000 0.524 140 N N -0.715 118.027 118.700 0.071 0.000 2.331 140 N HA -0.142 4.597 4.740 -0.001 0.000 0.180 140 N C 1.610 177.071 175.510 -0.082 0.000 1.019 140 N CA 0.966 53.994 53.050 -0.037 0.000 0.881 140 N CB -0.041 38.490 38.487 0.074 0.000 0.972 140 N HN 0.311 nan 8.380 nan 0.000 0.435 141 Q N -0.403 119.378 119.800 -0.032 0.000 2.163 141 Q HA 0.081 4.420 4.340 -0.001 0.000 0.198 141 Q C 0.393 176.342 176.000 -0.085 0.000 0.954 141 Q CA 1.057 56.843 55.803 -0.029 0.000 0.851 141 Q CB 0.092 28.857 28.738 0.045 0.000 0.928 141 Q HN 0.410 nan 8.270 nan 0.000 0.459 142 T N -1.831 112.633 114.554 -0.149 0.000 3.504 142 T HA 0.288 4.638 4.350 -0.001 0.000 0.286 142 T C -2.281 172.214 174.700 -0.341 0.000 1.530 142 T CA -1.494 60.497 62.100 -0.182 0.000 1.652 142 T CB 1.344 70.159 68.868 -0.090 0.000 0.895 142 T HN -0.072 nan 8.240 nan 0.000 0.674 143 P HA -0.100 nan 4.420 nan 0.000 0.216 143 P C 1.222 178.263 177.300 -0.431 0.000 1.153 143 P CA 1.097 63.803 63.100 -0.657 0.000 0.848 143 P CB 0.218 31.507 31.700 -0.685 0.000 0.787 144 N N -0.159 118.378 118.700 -0.271 0.000 2.142 144 N HA -0.134 4.606 4.740 -0.001 0.000 0.186 144 N C 2.029 177.442 175.510 -0.162 0.000 1.023 144 N CA 0.890 53.829 53.050 -0.186 0.000 0.852 144 N CB -0.708 37.697 38.487 -0.138 0.000 0.998 144 N HN 0.183 nan 8.380 nan 0.000 0.424 145 R N 0.952 121.366 120.500 -0.144 0.000 2.066 145 R HA 0.014 4.353 4.340 -0.001 0.000 0.232 145 R C 2.015 178.263 176.300 -0.085 0.000 1.131 145 R CA 1.261 57.323 56.100 -0.063 0.000 0.955 145 R CB -0.219 30.096 30.300 0.024 0.000 0.851 145 R HN 0.167 nan 8.270 nan 0.000 0.432 146 A N 1.356 123.991 122.820 -0.308 0.000 1.908 146 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 146 A C 2.003 179.487 177.584 -0.166 0.000 1.181 146 A CA 1.712 53.403 52.037 -0.578 0.000 0.627 146 A CB -0.297 18.019 19.000 -1.140 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.688 119.667 120.400 -0.075 0.000 2.148 147 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 147 K C 2.278 178.885 176.600 0.011 0.000 1.050 147 K CA 1.255 57.567 56.287 0.041 0.000 0.942 147 K CB -0.153 32.370 32.500 0.038 0.000 0.724 147 K HN 0.399 nan 8.250 nan 0.000 0.446 148 R N 0.428 120.890 120.500 -0.063 0.000 2.073 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 148 R C 2.286 178.630 176.300 0.073 0.000 1.134 148 R CA 1.279 57.290 56.100 -0.148 0.000 0.952 148 R CB -0.436 29.555 30.300 -0.513 0.000 0.850 148 R HN 0.005 nan 8.270 nan 0.000 0.433 149 V N 1.373 121.402 119.914 0.191 0.000 2.295 149 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 149 V C 2.256 178.495 176.094 0.241 0.000 1.049 149 V CA 1.714 64.168 62.300 0.257 0.000 1.024 149 V CB -0.372 31.714 31.823 0.438 0.000 0.648 149 V HN 0.274 nan 8.190 nan 0.000 0.447 150 I N -0.103 120.664 120.570 0.329 0.000 2.286 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 150 I C 2.534 178.782 176.117 0.218 0.000 1.115 150 I CA 1.757 63.270 61.300 0.357 0.000 1.392 150 I CB -0.573 37.590 38.000 0.272 0.000 1.065 150 I HN 0.305 nan 8.210 nan 0.000 0.418 151 T N 0.015 114.643 114.554 0.124 0.000 2.788 151 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 151 T C 1.883 176.599 174.700 0.026 0.000 1.044 151 T CA 1.977 64.118 62.100 0.069 0.000 1.139 151 T CB -0.269 68.619 68.868 0.033 0.000 0.867 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.454 116.010 114.554 0.004 0.000 2.788 152 T HA -0.042 4.308 4.350 -0.001 0.000 0.268 152 T C 1.457 176.022 174.700 -0.226 0.000 1.044 152 T CA 0.990 63.000 62.100 -0.150 0.000 1.139 152 T CB -0.404 68.364 68.868 -0.166 0.000 0.867 152 T HN 0.307 nan 8.240 nan 0.000 0.454 153 F N 0.900 120.803 119.950 -0.078 0.000 2.367 153 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 153 F C 2.504 178.203 175.800 -0.168 0.000 1.094 153 F CA 0.197 58.126 58.000 -0.119 0.000 1.409 153 F CB -0.263 38.765 39.000 0.047 0.000 1.064 153 F HN -0.040 nan 8.300 nan 0.000 0.528 154 R N -0.237 120.323 120.500 0.100 0.000 2.075 154 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 154 R C 2.202 178.438 176.300 -0.106 0.000 1.114 154 R CA 1.907 58.050 56.100 0.071 0.000 0.972 154 R CB -0.307 30.057 30.300 0.107 0.000 0.869 154 R HN 0.376 nan 8.270 nan 0.000 0.437 155 T N -4.550 109.913 114.554 -0.152 0.000 3.040 155 T HA 0.159 4.508 4.350 -0.001 0.000 0.252 155 T C 1.363 175.885 174.700 -0.296 0.000 1.064 155 T CA 0.743 62.735 62.100 -0.181 0.000 1.110 155 T CB 0.700 69.510 68.868 -0.096 0.000 0.921 155 T HN 0.361 nan 8.240 nan 0.000 0.480 156 G N 1.644 110.209 108.800 -0.392 0.000 2.168 156 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.263 156 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.263 156 G C 0.336 174.989 174.900 -0.413 0.000 0.977 156 G CA 0.961 45.788 45.100 -0.454 0.000 0.659 156 G HN 1.236 nan 8.290 nan 0.000 0.533 157 T N -4.056 110.302 114.554 -0.326 0.000 2.938 157 T HA 0.582 4.932 4.350 -0.001 0.000 0.285 157 T C 0.344 174.884 174.700 -0.265 0.000 1.028 157 T CA -0.404 61.536 62.100 -0.267 0.000 1.005 157 T CB 1.391 70.210 68.868 -0.082 0.000 1.157 157 T HN 0.331 nan 8.240 nan 0.000 0.550 158 W N 0.235 121.533 121.300 -0.003 0.000 3.151 158 W HA 0.295 4.955 4.660 -0.000 0.000 0.424 158 W C 0.830 177.405 176.519 0.094 0.000 1.012 158 W CA -0.646 56.732 57.345 0.055 0.000 2.018 158 W CB -0.003 29.471 29.460 0.022 0.000 1.087 158 W HN 0.710 nan 8.180 nan 0.000 0.740 159 D N 0.971 121.502 120.400 0.219 0.000 2.158 159 D HA -0.209 4.431 4.640 -0.001 0.000 0.197 159 D C 2.216 178.587 176.300 0.118 0.000 0.995 159 D CA 1.719 55.802 54.000 0.138 0.000 0.846 159 D CB -0.432 40.407 40.800 0.065 0.000 0.941 159 D HN 0.224 nan 8.370 nan 0.000 0.456 160 A N -0.529 122.359 122.820 0.113 0.000 2.121 160 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 160 A C 1.252 178.728 177.584 -0.179 0.000 1.154 160 A CA 0.802 52.811 52.037 -0.046 0.000 0.679 160 A CB -0.534 18.394 19.000 -0.121 0.000 0.795 160 A HN 0.275 nan 8.150 nan 0.000 0.458 161 Y N -0.381 119.981 120.300 0.102 0.000 2.507 161 Y HA 0.276 4.826 4.550 -0.001 0.000 0.254 161 Y C 0.786 176.708 175.900 0.037 0.000 1.171 161 Y CA -0.000 58.145 58.100 0.075 0.000 1.238 161 Y CB 0.328 38.854 38.460 0.110 0.000 1.148 161 Y HN 0.144 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.481 120.400 0.135 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.335 56.287 0.080 0.000 0.838 162 K CB 0.000 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543