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 2axo_1_A DATA FIRST_RESID 38 DATA SEQUENCE AQEAVKGVVE LFTSQGCASC PPADEALRKX IQKGDVVGLS YHVDYWNYLG DATA SEQUENCE WTDSLASKEN TERQYGYXRA LGRNGVYTPQ AILNGRDHVK GADVRGIYDR DATA SEQUENCE LDAFKREGQG LNVPVSSKFA GDEVEIDIGA GNGKADVVVA YFTREQTVDV DATA SEQUENCE XXXXXXXKKX SYWHSVYDVQ TVGXWDGSPX TVKLPASVVA KVKKGGCAVL DATA SEQUENCE LQTANASGDP AAIVGASILL GNETQLEHH 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.592 177.584 0.014 0.000 1.274 38 A CA 0.000 52.046 52.037 0.015 0.000 0.836 38 A CB 0.000 19.008 19.000 0.014 0.000 0.831 39 Q N -1.377 118.430 119.800 0.013 0.000 2.397 39 Q HA 0.323 4.664 4.340 0.001 0.000 0.371 39 Q C -1.589 174.418 176.000 0.012 0.000 0.586 39 Q CA 0.207 56.017 55.803 0.011 0.000 1.044 39 Q CB 0.131 28.876 28.738 0.011 0.000 1.024 39 Q HN 0.701 nan 8.270 nan 0.000 0.463 40 E N 0.546 120.753 120.200 0.012 0.000 2.259 40 E HA 0.580 4.930 4.350 0.001 0.000 0.281 40 E C -0.863 175.748 176.600 0.019 0.000 1.037 40 E CA 0.093 56.502 56.400 0.015 0.000 0.854 40 E CB 0.922 30.629 29.700 0.013 0.000 1.051 40 E HN 0.571 nan 8.360 nan 0.000 0.409 41 A N 3.446 126.278 122.820 0.020 0.000 2.448 41 A HA 0.167 4.488 4.320 0.001 0.000 0.239 41 A C 0.283 177.884 177.584 0.028 0.000 1.080 41 A CA -0.228 51.822 52.037 0.020 0.000 0.779 41 A CB 0.180 19.190 19.000 0.017 0.000 1.026 41 A HN 0.659 nan 8.150 nan 0.000 0.499 42 V N 0.180 120.109 119.914 0.025 0.000 2.814 42 V HA 0.024 4.144 4.120 0.001 0.000 0.307 42 V C 0.918 177.037 176.094 0.042 0.000 1.089 42 V CA 0.672 62.992 62.300 0.033 0.000 1.212 42 V CB -0.253 31.582 31.823 0.020 0.000 0.912 42 V HN 0.925 nan 8.190 nan 0.000 0.497 43 K N 3.317 123.755 120.400 0.064 0.000 2.228 43 K HA 0.405 4.726 4.320 0.001 0.000 0.202 43 K C 0.909 177.546 176.600 0.062 0.000 1.051 43 K CA 0.931 57.267 56.287 0.081 0.000 0.960 43 K CB 0.119 32.704 32.500 0.143 0.000 0.743 43 K HN 1.149 nan 8.250 nan 0.000 0.458 44 G N -0.304 108.515 108.800 0.031 0.000 2.333 44 G HA2 0.196 4.156 3.960 0.001 0.000 0.288 44 G HA3 0.196 4.156 3.960 0.001 0.000 0.288 44 G C -1.863 173.029 174.900 -0.014 0.000 1.286 44 G CA -0.961 44.146 45.100 0.011 0.000 0.865 44 G HN -0.146 nan 8.290 nan 0.000 0.506 45 V N 0.013 119.913 119.914 -0.023 0.000 2.495 45 V HA 0.667 4.788 4.120 0.001 0.000 0.298 45 V C -0.268 175.807 176.094 -0.031 0.000 1.031 45 V CA -0.666 61.621 62.300 -0.022 0.000 0.871 45 V CB 1.501 33.319 31.823 -0.009 0.000 0.988 45 V HN 0.734 nan 8.190 nan 0.000 0.432 46 V N 4.528 124.418 119.914 -0.041 0.000 2.376 46 V HA 0.422 4.543 4.120 0.001 0.000 0.287 46 V C -0.246 175.832 176.094 -0.026 0.000 1.015 46 V CA -0.572 61.697 62.300 -0.052 0.000 0.834 46 V CB 1.556 33.316 31.823 -0.104 0.000 1.001 46 V HN 0.931 nan 8.190 nan 0.000 0.428 47 E N 4.244 124.444 120.200 0.000 0.000 2.092 47 E HA 0.446 4.797 4.350 0.001 0.000 0.271 47 E C -0.970 175.586 176.600 -0.073 0.000 0.919 47 E CA -0.715 55.700 56.400 0.026 0.000 0.760 47 E CB 2.296 32.069 29.700 0.121 0.000 1.106 47 E HN 0.485 nan 8.360 nan 0.000 0.408 48 L N 3.957 125.105 121.223 -0.126 0.000 2.275 48 L HA 0.441 4.782 4.340 0.001 0.000 0.288 48 L C -1.473 175.222 176.870 -0.292 0.000 1.046 48 L CA -0.175 54.595 54.840 -0.117 0.000 0.805 48 L CB 0.261 42.282 42.059 -0.064 0.000 1.193 48 L HN 0.322 nan 8.230 nan 0.000 0.426 49 F N 4.266 124.235 119.950 0.032 0.000 2.404 49 F HA 0.663 5.190 4.527 0.001 0.000 0.354 49 F C 0.701 176.477 175.800 -0.040 0.000 1.122 49 F CA -0.128 57.878 58.000 0.010 0.000 1.080 49 F CB 1.724 40.706 39.000 -0.030 0.000 1.131 49 F HN 0.613 nan 8.300 nan 0.000 0.471 50 T N 1.176 115.707 114.554 -0.038 0.000 2.647 50 T HA 0.758 5.109 4.350 0.001 0.000 0.295 50 T C -1.396 173.168 174.700 -0.226 0.000 1.126 50 T CA -0.537 61.488 62.100 -0.126 0.000 1.040 50 T CB 1.677 70.428 68.868 -0.195 0.000 1.472 50 T HN 0.598 nan 8.240 nan 0.000 0.500 51 S N -0.682 114.870 115.700 -0.246 0.000 2.580 51 S HA 0.240 4.711 4.470 0.001 0.000 0.281 51 S C 0.199 174.756 174.600 -0.071 0.000 1.129 51 S CA 0.304 58.419 58.200 -0.142 0.000 0.862 51 S CB 1.378 64.567 63.200 -0.018 0.000 1.090 51 S HN 0.941 nan 8.310 nan 0.000 0.451 52 Q N 2.318 122.156 119.800 0.063 0.000 2.369 52 Q HA 0.160 4.500 4.340 0.001 0.000 0.206 52 Q C 1.435 177.617 176.000 0.303 0.000 0.963 52 Q CA 1.616 57.563 55.803 0.241 0.000 0.894 52 Q CB -0.514 28.372 28.738 0.247 0.000 0.965 52 Q HN 0.757 nan 8.270 nan 0.000 0.475 53 G N 0.515 109.444 108.800 0.215 0.000 2.813 53 G HA2 -0.078 3.882 3.960 0.001 0.000 0.209 53 G HA3 -0.078 3.882 3.960 0.001 0.000 0.209 53 G C 0.062 174.824 174.900 -0.230 0.000 1.150 53 G CA 0.136 45.397 45.100 0.268 0.000 0.785 53 G HN 0.455 nan 8.290 nan 0.000 0.535 54 C N 1.616 120.513 119.300 -0.671 0.000 2.256 54 C HA 0.719 5.179 4.460 0.001 0.000 0.333 54 C C 1.997 176.687 174.990 -0.500 0.000 1.183 54 C CA -0.352 57.928 59.018 -1.230 0.000 1.692 54 C CB -0.070 26.893 27.740 -1.294 0.000 2.274 54 C HN 0.415 nan 8.230 nan 0.000 0.509 55 A N 4.204 126.784 122.820 -0.400 0.000 2.019 55 A HA -0.061 4.259 4.320 0.001 0.000 0.219 55 A C 2.142 179.663 177.584 -0.105 0.000 1.164 55 A CA 1.967 53.897 52.037 -0.179 0.000 0.644 55 A CB -0.479 18.434 19.000 -0.146 0.000 0.805 55 A HN 1.442 nan 8.150 nan 0.000 0.449 56 S N -2.298 113.334 115.700 -0.113 0.000 2.634 56 S HA 0.063 4.533 4.470 0.001 0.000 0.221 56 S C 1.253 175.846 174.600 -0.011 0.000 0.952 56 S CA 0.468 58.650 58.200 -0.030 0.000 0.930 56 S CB -0.771 62.438 63.200 0.016 0.000 0.780 56 S HN 0.498 nan 8.310 nan 0.000 0.498 57 C N 1.895 121.167 119.300 -0.047 0.000 2.504 57 C HA 0.259 4.719 4.460 0.001 0.000 0.279 57 C C -0.359 174.652 174.990 0.035 0.000 1.358 57 C CA -0.073 58.942 59.018 -0.006 0.000 1.747 57 C CB -1.009 26.700 27.740 -0.052 0.000 2.037 57 C HN 0.409 nan 8.230 nan 0.000 0.503 58 P HA -0.149 nan 4.420 nan 0.000 0.217 58 P C -1.573 175.742 177.300 0.025 0.000 1.158 58 P CA 2.431 65.555 63.100 0.041 0.000 0.887 58 P CB -1.069 30.651 31.700 0.034 0.000 0.792 59 P HA -0.164 nan 4.420 nan 0.000 0.215 59 P C 1.403 178.716 177.300 0.022 0.000 1.153 59 P CA 2.111 65.223 63.100 0.019 0.000 0.853 59 P CB -0.644 31.070 31.700 0.022 0.000 0.788 60 A N -0.423 122.417 122.820 0.034 0.000 1.968 60 A HA -0.168 4.152 4.320 0.001 0.000 0.217 60 A C 1.920 179.520 177.584 0.027 0.000 1.169 60 A CA 1.648 53.706 52.037 0.036 0.000 0.638 60 A CB -1.165 17.867 19.000 0.054 0.000 0.812 60 A HN 0.090 nan 8.150 nan 0.000 0.446 61 D N -0.390 120.035 120.400 0.042 0.000 2.144 61 D HA -0.161 4.480 4.640 0.001 0.000 0.200 61 D C 1.858 178.169 176.300 0.018 0.000 0.978 61 D CA 1.435 55.471 54.000 0.061 0.000 0.833 61 D CB -0.298 40.562 40.800 0.100 0.000 0.961 61 D HN 0.745 nan 8.370 nan 0.000 0.470 62 E N 0.889 121.088 120.200 -0.002 0.000 2.072 62 E HA -0.142 4.208 4.350 0.001 0.000 0.191 62 E C 2.042 178.618 176.600 -0.041 0.000 0.985 62 E CA 0.906 57.289 56.400 -0.029 0.000 0.801 62 E CB 0.050 29.737 29.700 -0.022 0.000 0.750 62 E HN 0.115 nan 8.360 nan 0.000 0.452 63 A N 1.425 124.234 122.820 -0.019 0.000 1.873 63 A HA -0.217 4.103 4.320 0.001 0.000 0.218 63 A C 2.191 179.751 177.584 -0.040 0.000 1.193 63 A CA 1.632 53.660 52.037 -0.015 0.000 0.629 63 A CB -0.872 18.129 19.000 0.001 0.000 0.826 63 A HN 0.399 nan 8.150 nan 0.000 0.447 64 L N -0.236 120.957 121.223 -0.049 0.000 2.046 64 L HA -0.141 4.199 4.340 0.001 0.000 0.208 64 L C 2.505 179.288 176.870 -0.145 0.000 1.077 64 L CA 2.483 57.272 54.840 -0.084 0.000 0.747 64 L CB -0.594 41.428 42.059 -0.061 0.000 0.896 64 L HN 0.493 nan 8.230 nan 0.000 0.432 65 R N -0.163 120.241 120.500 -0.160 0.000 2.105 65 R HA -0.138 4.202 4.340 0.001 0.000 0.239 65 R C 0.982 177.091 176.300 -0.318 0.000 1.135 65 R CA 1.069 56.974 56.100 -0.326 0.000 0.967 65 R CB -0.073 30.029 30.300 -0.330 0.000 0.861 65 R HN 0.344 nan 8.270 nan 0.000 0.442 69 Q N 2.387 122.037 119.800 -0.251 0.000 2.124 69 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 69 Q C 1.934 177.869 176.000 -0.108 0.000 0.977 69 Q CA 2.139 57.814 55.803 -0.213 0.000 0.850 69 Q CB 0.197 28.789 28.738 -0.243 0.000 0.901 69 Q HN 0.331 nan 8.270 nan 0.000 0.429 70 K N -0.922 119.433 120.400 -0.074 0.000 2.217 70 K HA -0.063 4.257 4.320 0.001 0.000 0.202 70 K C 0.947 177.543 176.600 -0.008 0.000 1.051 70 K CA 1.014 57.282 56.287 -0.032 0.000 0.952 70 K CB -0.127 32.368 32.500 -0.008 0.000 0.736 70 K HN 0.437 nan 8.250 nan 0.000 0.453 71 G N 1.859 110.655 108.800 -0.006 0.000 2.168 71 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 71 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 71 G C 0.169 175.092 174.900 0.039 0.000 0.997 71 G CA 0.786 45.897 45.100 0.018 0.000 0.708 71 G HN 0.673 nan 8.290 nan 0.000 0.520 72 D N -0.658 119.780 120.400 0.062 0.000 2.340 72 D HA 0.296 4.936 4.640 0.001 0.000 0.217 72 D C 1.023 177.378 176.300 0.091 0.000 1.081 72 D CA 0.612 54.663 54.000 0.084 0.000 0.842 72 D CB -0.053 40.811 40.800 0.107 0.000 0.934 72 D HN 1.252 nan 8.370 nan 0.000 0.511 73 V N -3.710 116.239 119.914 0.058 0.000 3.159 73 V HA 0.584 4.705 4.120 0.001 0.000 0.308 73 V C -0.621 175.477 176.094 0.007 0.000 1.190 73 V CA -1.228 61.081 62.300 0.016 0.000 1.037 73 V CB 2.206 34.001 31.823 -0.047 0.000 1.060 73 V HN -0.227 nan 8.190 nan 0.000 0.437 74 V N 2.443 122.356 119.914 -0.000 0.000 2.353 74 V HA 0.703 4.823 4.120 0.001 0.000 0.264 74 V C 0.970 177.057 176.094 -0.011 0.000 1.049 74 V CA 0.733 63.041 62.300 0.012 0.000 0.896 74 V CB 0.641 32.470 31.823 0.010 0.000 1.025 74 V HN 1.250 nan 8.190 nan 0.000 0.475 75 G N 5.506 114.299 108.800 -0.012 0.000 2.379 75 G HA2 0.735 4.695 3.960 0.001 0.000 0.327 75 G HA3 0.735 4.695 3.960 0.001 0.000 0.327 75 G C -1.109 173.751 174.900 -0.068 0.000 1.145 75 G CA -0.472 44.593 45.100 -0.060 0.000 0.905 75 G HN 0.571 nan 8.290 nan 0.000 0.466 76 L N 0.966 122.120 121.223 -0.114 0.000 2.422 76 L HA 0.604 4.944 4.340 0.001 0.000 0.264 76 L C -0.095 176.631 176.870 -0.239 0.000 0.984 76 L CA -0.937 53.764 54.840 -0.231 0.000 0.819 76 L CB 2.652 44.562 42.059 -0.248 0.000 1.330 76 L HN 0.542 nan 8.230 nan 0.000 0.410 77 S N 1.250 116.776 115.700 -0.290 0.000 2.498 77 S HA 0.607 5.077 4.470 0.001 0.000 0.317 77 S C -1.427 172.984 174.600 -0.316 0.000 1.090 77 S CA -0.315 57.757 58.200 -0.213 0.000 1.089 77 S CB 0.409 63.592 63.200 -0.029 0.000 0.997 77 S HN 0.359 nan 8.310 nan 0.000 0.470 78 Y N 3.928 124.042 120.300 -0.309 0.000 2.402 78 Y HA 0.337 4.887 4.550 0.001 0.000 0.332 78 Y C 0.210 176.033 175.900 -0.128 0.000 0.960 78 Y CA -0.790 57.178 58.100 -0.220 0.000 1.228 78 Y CB 0.535 38.709 38.460 -0.477 0.000 1.120 78 Y HN 0.665 nan 8.280 nan 0.000 0.491 79 H N 1.665 120.742 119.070 0.012 0.000 2.819 79 H HA 0.304 4.860 4.556 0.001 0.000 0.303 79 H C 0.068 175.409 175.328 0.021 0.000 1.058 79 H CA -0.631 55.401 56.048 -0.025 0.000 1.471 79 H CB 0.377 30.075 29.762 -0.107 0.000 1.480 79 H HN 0.502 nan 8.280 nan 0.000 0.517 80 V N 0.738 120.678 119.914 0.044 0.000 2.953 80 V HA 0.144 4.264 4.120 0.001 0.000 0.304 80 V C 0.932 176.975 176.094 -0.086 0.000 1.073 80 V CA -0.673 61.565 62.300 -0.103 0.000 1.064 80 V CB 1.719 33.241 31.823 -0.502 0.000 1.047 80 V HN 0.853 nan 8.190 nan 0.000 0.478 81 D N 1.227 121.583 120.400 -0.073 0.000 2.360 81 D HA -0.067 4.573 4.640 0.001 0.000 0.210 81 D C 1.109 177.466 176.300 0.095 0.000 1.047 81 D CA 0.546 54.571 54.000 0.042 0.000 0.854 81 D CB -0.565 40.282 40.800 0.078 0.000 0.936 81 D HN 0.846 nan 8.370 nan 0.000 0.514 82 Y N -2.308 118.041 120.300 0.082 0.000 2.488 82 Y HA 0.352 4.902 4.550 0.001 0.000 0.319 82 Y C 0.394 176.179 175.900 -0.193 0.000 1.212 82 Y CA -1.392 56.674 58.100 -0.056 0.000 1.273 82 Y CB -1.156 37.224 38.460 -0.133 0.000 1.074 82 Y HN -0.074 nan 8.280 nan 0.000 0.503 83 W N 0.392 121.810 121.300 0.198 0.000 2.870 83 W HA 0.274 4.934 4.660 0.001 0.000 0.358 83 W C -0.190 176.501 176.519 0.287 0.000 1.043 83 W CA -0.500 56.989 57.345 0.240 0.000 1.692 83 W CB 0.388 29.950 29.460 0.170 0.000 1.100 83 W HN -0.159 nan 8.180 nan 0.000 0.557 84 N N 0.703 119.625 118.700 0.371 0.000 2.518 84 N HA 0.150 4.890 4.740 0.001 0.000 0.283 84 N C -0.039 175.649 175.510 0.297 0.000 1.119 84 N CA 0.151 53.349 53.050 0.246 0.000 0.983 84 N CB 0.920 39.483 38.487 0.126 0.000 1.139 84 N HN 0.226 nan 8.380 nan 0.000 0.465 85 Y N -0.597 119.801 120.300 0.162 0.000 2.713 85 Y HA 0.264 4.814 4.550 0.001 0.000 0.265 85 Y C 0.782 176.747 175.900 0.109 0.000 1.177 85 Y CA -0.457 57.717 58.100 0.124 0.000 1.144 85 Y CB 0.299 38.834 38.460 0.126 0.000 1.360 85 Y HN 0.299 nan 8.280 nan 0.000 0.491 86 L N -2.340 118.698 121.223 -0.308 0.000 1.998 86 L HA 0.541 4.881 4.340 0.001 0.000 0.230 86 L C 1.160 177.906 176.870 -0.207 0.000 1.211 86 L CA 0.580 55.351 54.840 -0.116 0.000 1.390 86 L CB -0.508 41.615 42.059 0.108 0.000 2.641 86 L HN 0.172 nan 8.230 nan 0.000 0.506 87 G N -0.624 107.910 108.800 -0.444 0.000 2.728 87 G HA2 0.046 4.007 3.960 0.001 0.000 0.223 87 G HA3 0.046 4.007 3.960 0.001 0.000 0.223 87 G C -0.349 174.466 174.900 -0.142 0.000 1.379 87 G CA 0.283 45.310 45.100 -0.122 0.000 0.870 87 G HN 0.138 nan 8.290 nan 0.000 0.591 88 W N 2.995 124.049 121.300 -0.411 0.000 1.317 88 W HA 0.421 5.082 4.660 0.001 0.000 0.492 88 W C 0.013 176.427 176.519 -0.175 0.000 0.581 88 W CA -0.131 57.135 57.345 -0.132 0.000 2.503 88 W CB -0.920 28.642 29.460 0.169 0.000 1.157 88 W HN -0.130 nan 8.180 nan 0.000 0.299 89 T N 1.753 116.259 114.554 -0.080 0.000 2.910 89 T HA 0.052 4.402 4.350 0.001 0.000 0.323 89 T C -0.106 174.575 174.700 -0.032 0.000 1.091 89 T CA -0.719 61.354 62.100 -0.044 0.000 0.960 89 T CB 0.030 68.845 68.868 -0.087 0.000 1.024 89 T HN 0.074 nan 8.240 nan 0.000 0.509 90 D N 1.944 122.346 120.400 0.003 0.000 2.458 90 D HA -0.014 4.626 4.640 0.001 0.000 0.243 90 D C 0.883 177.134 176.300 -0.083 0.000 1.146 90 D CA -0.210 53.756 54.000 -0.057 0.000 0.877 90 D CB 0.960 41.720 40.800 -0.067 0.000 1.176 90 D HN 0.269 nan 8.370 nan 0.000 0.461 91 S N 1.757 117.390 115.700 -0.112 0.000 2.786 91 S HA 0.054 4.525 4.470 0.001 0.000 0.223 91 S C 1.199 175.716 174.600 -0.139 0.000 0.956 91 S CA -0.287 57.850 58.200 -0.104 0.000 0.961 91 S CB -0.591 62.549 63.200 -0.100 0.000 0.784 91 S HN 0.517 nan 8.310 nan 0.000 0.519 92 L N 0.545 121.636 121.223 -0.220 0.000 2.664 92 L HA 0.457 4.798 4.340 0.001 0.000 0.233 92 L C 1.050 177.817 176.870 -0.170 0.000 1.113 92 L CA -0.141 54.503 54.840 -0.327 0.000 0.896 92 L CB 0.008 41.565 42.059 -0.837 0.000 1.163 92 L HN 0.289 nan 8.230 nan 0.000 0.497 93 A N 0.146 122.935 122.820 -0.052 0.000 2.271 93 A HA 0.663 4.983 4.320 0.001 0.000 0.288 93 A C 0.133 177.753 177.584 0.060 0.000 1.094 93 A CA 0.065 52.139 52.037 0.062 0.000 0.828 93 A CB 0.760 19.805 19.000 0.076 0.000 1.091 93 A HN 0.204 nan 8.150 nan 0.000 0.493 94 S N -0.152 115.599 115.700 0.086 0.000 2.547 94 S HA 0.396 4.866 4.470 0.001 0.000 0.270 94 S C 0.367 175.016 174.600 0.082 0.000 1.150 94 S CA -0.553 57.697 58.200 0.083 0.000 0.850 94 S CB 1.480 64.741 63.200 0.101 0.000 1.118 94 S HN 0.638 nan 8.310 nan 0.000 0.461 95 K N 0.676 121.122 120.400 0.077 0.000 2.097 95 K HA -0.051 4.269 4.320 0.001 0.000 0.205 95 K C 1.226 177.866 176.600 0.067 0.000 1.050 95 K CA 1.828 58.162 56.287 0.077 0.000 0.938 95 K CB -0.464 32.086 32.500 0.083 0.000 0.718 95 K HN 0.727 nan 8.250 nan 0.000 0.442 96 E N 0.756 121.004 120.200 0.080 0.000 2.110 96 E HA -0.125 4.226 4.350 0.001 0.000 0.193 96 E C 1.755 178.409 176.600 0.090 0.000 0.988 96 E CA 1.099 57.548 56.400 0.082 0.000 0.804 96 E CB -0.227 29.531 29.700 0.097 0.000 0.745 96 E HN 0.281 nan 8.360 nan 0.000 0.458 97 N N -0.355 118.426 118.700 0.136 0.000 2.142 97 N HA -0.087 4.653 4.740 0.001 0.000 0.186 97 N C 1.688 177.262 175.510 0.107 0.000 1.023 97 N CA 1.592 54.771 53.050 0.215 0.000 0.852 97 N CB -0.597 38.064 38.487 0.291 0.000 0.998 97 N HN 0.157 nan 8.380 nan 0.000 0.424 98 T N 1.375 115.918 114.554 -0.019 0.000 2.746 98 T HA -0.074 4.276 4.350 0.001 0.000 0.267 98 T C 1.593 175.933 174.700 -0.601 0.000 1.039 98 T CA 1.014 62.954 62.100 -0.267 0.000 1.142 98 T CB -0.170 68.580 68.868 -0.198 0.000 0.866 98 T HN 0.379 nan 8.240 nan 0.000 0.444 99 E N 0.711 120.747 120.200 -0.273 0.000 2.160 99 E HA -0.154 4.196 4.350 0.001 0.000 0.195 99 E C 2.392 178.924 176.600 -0.113 0.000 0.991 99 E CA 0.735 57.076 56.400 -0.098 0.000 0.810 99 E CB -0.124 29.616 29.700 0.067 0.000 0.742 99 E HN 0.363 nan 8.360 nan 0.000 0.466 100 R N 1.166 121.591 120.500 -0.124 0.000 2.092 100 R HA -0.174 4.166 4.340 0.001 0.000 0.231 100 R C 2.357 178.497 176.300 -0.267 0.000 1.119 100 R CA 1.520 57.525 56.100 -0.158 0.000 0.970 100 R CB -0.038 30.205 30.300 -0.095 0.000 0.864 100 R HN 0.126 nan 8.270 nan 0.000 0.440 101 Q N -0.749 118.779 119.800 -0.453 0.000 2.167 101 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 101 Q C 1.257 177.083 176.000 -0.290 0.000 0.970 101 Q CA 1.357 56.694 55.803 -0.777 0.000 0.855 101 Q CB 0.008 28.115 28.738 -1.052 0.000 0.911 101 Q HN 0.411 nan 8.270 nan 0.000 0.438 102 Y N -0.597 119.602 120.300 -0.169 0.000 2.200 102 Y HA -0.005 4.545 4.550 0.001 0.000 0.290 102 Y C 2.416 178.247 175.900 -0.114 0.000 1.137 102 Y CA 1.030 59.062 58.100 -0.114 0.000 1.163 102 Y CB -1.117 37.300 38.460 -0.070 0.000 0.988 102 Y HN 0.222 nan 8.280 nan 0.000 0.518 103 G N -0.991 107.812 108.800 0.005 0.000 2.440 103 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 103 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 103 G C 0.491 175.326 174.900 -0.108 0.000 1.154 103 G CA 0.502 45.542 45.100 -0.099 0.000 0.767 103 G HN 0.200 nan 8.290 nan 0.000 0.552 107 A N 1.743 124.587 122.820 0.039 0.000 1.940 107 A HA -0.044 4.276 4.320 0.001 0.000 0.219 107 A C 1.876 179.506 177.584 0.076 0.000 1.176 107 A CA 1.301 53.373 52.037 0.058 0.000 0.631 107 A CB -0.514 18.535 19.000 0.082 0.000 0.814 107 A HN 0.174 nan 8.150 nan 0.000 0.446 108 L N -1.109 120.167 121.223 0.089 0.000 2.610 108 L HA 0.143 4.484 4.340 0.001 0.000 0.232 108 L C 1.668 178.575 176.870 0.063 0.000 1.149 108 L CA 0.465 55.358 54.840 0.088 0.000 0.872 108 L CB -0.460 41.654 42.059 0.092 0.000 0.992 108 L HN 0.598 nan 8.230 nan 0.000 0.447 109 G N 0.801 109.626 108.800 0.041 0.000 2.153 109 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 109 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 109 G C 0.372 175.283 174.900 0.019 0.000 0.994 109 G CA 0.032 45.149 45.100 0.029 0.000 0.698 109 G HN 0.393 nan 8.290 nan 0.000 0.521 110 R N -0.151 120.352 120.500 0.005 0.000 2.546 110 R HA 0.463 4.804 4.340 0.001 0.000 0.266 110 R C 1.032 177.323 176.300 -0.016 0.000 1.086 110 R CA -0.108 55.986 56.100 -0.010 0.000 1.160 110 R CB 0.260 30.528 30.300 -0.053 0.000 1.138 110 R HN 0.332 nan 8.270 nan 0.000 0.567 111 N N -0.455 118.235 118.700 -0.016 0.000 2.235 111 N HA 0.120 4.861 4.740 0.001 0.000 0.231 111 N C -0.293 175.197 175.510 -0.032 0.000 1.177 111 N CA -0.190 52.844 53.050 -0.027 0.000 0.874 111 N CB 1.450 39.923 38.487 -0.023 0.000 1.097 111 N HN 0.655 nan 8.380 nan 0.000 0.518 112 G N -0.305 108.483 108.800 -0.020 0.000 2.550 112 G HA2 0.512 4.472 3.960 0.001 0.000 0.293 112 G HA3 0.512 4.472 3.960 0.001 0.000 0.293 112 G C -1.652 173.258 174.900 0.017 0.000 1.402 112 G CA -0.259 44.834 45.100 -0.012 0.000 0.784 112 G HN 0.363 nan 8.290 nan 0.000 0.482 113 V N -2.009 117.920 119.914 0.026 0.000 3.040 113 V HA 0.988 5.109 4.120 0.001 0.000 0.312 113 V C -0.809 175.365 176.094 0.134 0.000 1.115 113 V CA -1.176 61.137 62.300 0.023 0.000 0.998 113 V CB 1.172 33.005 31.823 0.015 0.000 1.042 113 V HN 1.816 nan 8.190 nan 0.000 0.433 114 Y N -0.592 119.775 120.300 0.112 0.000 2.670 114 Y HA 0.933 5.483 4.550 0.001 0.000 0.334 114 Y C -0.583 175.522 175.900 0.342 0.000 1.185 114 Y CA -0.366 57.862 58.100 0.213 0.000 1.053 114 Y CB 1.411 39.962 38.460 0.152 0.000 1.298 114 Y HN 1.014 nan 8.280 nan 0.000 0.459 115 T N 0.018 114.917 114.554 0.575 0.000 2.912 115 T HA 0.652 5.003 4.350 0.001 0.000 0.299 115 T C -3.297 171.652 174.700 0.414 0.000 1.052 115 T CA -2.042 60.312 62.100 0.424 0.000 0.996 115 T CB 2.124 71.277 68.868 0.475 0.000 1.070 115 T HN 0.638 nan 8.240 nan 0.000 0.465 116 P HA 0.316 nan 4.420 nan 0.000 0.286 116 P C -1.197 176.240 177.300 0.229 0.000 1.269 116 P CA -0.390 62.834 63.100 0.206 0.000 0.787 116 P CB 1.214 32.994 31.700 0.133 0.000 0.920 117 Q N 2.264 122.114 119.800 0.083 0.000 2.321 117 Q HA 0.636 4.977 4.340 0.001 0.000 0.270 117 Q C -1.603 174.482 176.000 0.141 0.000 1.032 117 Q CA -0.839 54.944 55.803 -0.033 0.000 0.784 117 Q CB 1.810 30.207 28.738 -0.568 0.000 1.264 117 Q HN 0.539 nan 8.270 nan 0.000 0.448 118 A N 5.088 127.990 122.820 0.137 0.000 2.304 118 A HA 0.620 4.940 4.320 0.001 0.000 0.323 118 A C -0.828 176.804 177.584 0.081 0.000 1.195 118 A CA -0.659 51.441 52.037 0.104 0.000 0.826 118 A CB 0.752 19.783 19.000 0.051 0.000 1.184 118 A HN 0.706 nan 8.150 nan 0.000 0.496 119 I N 3.216 123.808 120.570 0.036 0.000 2.354 119 I HA 0.297 4.467 4.170 0.001 0.000 0.292 119 I C -0.431 175.636 176.117 -0.084 0.000 0.989 119 I CA -0.299 60.932 61.300 -0.115 0.000 1.188 119 I CB 1.041 38.766 38.000 -0.459 0.000 1.342 119 I HN 0.509 nan 8.210 nan 0.000 0.457 120 L N 6.420 127.624 121.223 -0.031 0.000 2.287 120 L HA 0.443 4.783 4.340 0.001 0.000 0.287 120 L C 0.854 177.692 176.870 -0.054 0.000 1.022 120 L CA -0.504 54.351 54.840 0.026 0.000 0.814 120 L CB 0.529 42.693 42.059 0.175 0.000 1.217 120 L HN 0.658 nan 8.230 nan 0.000 0.420 121 N N 2.404 121.051 118.700 -0.090 0.000 2.681 121 N HA -0.252 4.488 4.740 0.001 0.000 0.250 121 N C 1.089 176.511 175.510 -0.147 0.000 1.133 121 N CA 0.441 53.390 53.050 -0.169 0.000 0.732 121 N CB -0.531 37.724 38.487 -0.387 0.000 1.107 121 N HN 1.172 nan 8.380 nan 0.000 0.559 122 G N -0.361 108.386 108.800 -0.088 0.000 2.180 122 G HA2 -0.390 3.570 3.960 0.001 0.000 0.263 122 G HA3 -0.390 3.570 3.960 0.001 0.000 0.263 122 G C 0.838 175.740 174.900 0.004 0.000 0.989 122 G CA 1.070 46.183 45.100 0.021 0.000 0.692 122 G HN 0.589 nan 8.290 nan 0.000 0.526 123 R N -0.841 119.589 120.500 -0.116 0.000 2.225 123 R HA 0.308 4.649 4.340 0.001 0.000 0.194 123 R C 0.376 176.722 176.300 0.077 0.000 0.957 123 R CA 0.669 56.722 56.100 -0.079 0.000 1.042 123 R CB 0.423 30.501 30.300 -0.369 0.000 1.004 123 R HN 0.398 nan 8.270 nan 0.000 0.509 124 D N -0.765 119.700 120.400 0.109 0.000 2.665 124 D HA 0.121 4.761 4.640 0.001 0.000 0.287 124 D C -1.551 174.828 176.300 0.133 0.000 1.266 124 D CA -0.747 53.358 54.000 0.175 0.000 0.830 124 D CB 1.213 42.167 40.800 0.258 0.000 1.356 124 D HN 0.127 nan 8.370 nan 0.000 0.437 125 H N -1.486 117.614 119.070 0.050 0.000 2.731 125 H HA 0.838 5.395 4.556 0.001 0.000 0.368 125 H C -0.718 174.668 175.328 0.096 0.000 1.168 125 H CA -0.831 55.244 56.048 0.046 0.000 1.181 125 H CB 1.686 31.476 29.762 0.047 0.000 1.743 125 H HN 0.227 nan 8.280 nan 0.000 0.547 126 V N -1.222 118.704 119.914 0.019 0.000 3.204 126 V HA 0.449 4.569 4.120 0.001 0.000 0.298 126 V C -0.857 175.342 176.094 0.175 0.000 1.328 126 V CA -1.559 60.738 62.300 -0.005 0.000 1.035 126 V CB 1.526 33.332 31.823 -0.028 0.000 1.095 126 V HN 0.736 nan 8.190 nan 0.000 0.442 127 K N 2.030 122.526 120.400 0.161 0.000 2.511 127 K HA 0.392 4.713 4.320 0.001 0.000 0.280 127 K C 1.386 178.076 176.600 0.150 0.000 1.008 127 K CA 1.032 57.445 56.287 0.210 0.000 1.050 127 K CB 0.485 33.054 32.500 0.115 0.000 0.889 127 K HN 1.028 nan 8.250 nan 0.000 0.484 128 G N 1.917 110.821 108.800 0.172 0.000 2.450 128 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 128 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 128 G C 1.133 176.070 174.900 0.063 0.000 1.130 128 G CA 0.938 46.100 45.100 0.103 0.000 0.760 128 G HN 0.625 nan 8.290 nan 0.000 0.557 129 A N -0.257 122.603 122.820 0.067 0.000 2.218 129 A HA 0.198 4.518 4.320 0.001 0.000 0.209 129 A C 1.188 178.794 177.584 0.036 0.000 1.168 129 A CA 0.292 52.355 52.037 0.044 0.000 0.804 129 A CB 0.044 19.070 19.000 0.043 0.000 0.834 129 A HN 0.201 nan 8.150 nan 0.000 0.482 130 D N 1.051 121.474 120.400 0.038 0.000 2.600 130 D HA 0.190 4.831 4.640 0.001 0.000 0.226 130 D C 1.234 177.551 176.300 0.029 0.000 1.119 130 D CA 0.058 54.075 54.000 0.029 0.000 1.051 130 D CB 0.245 41.058 40.800 0.022 0.000 1.106 130 D HN 0.082 nan 8.370 nan 0.000 0.491 131 V N 3.088 123.028 119.914 0.044 0.000 2.282 131 V HA -0.310 3.810 4.120 0.001 0.000 0.249 131 V C 2.469 178.646 176.094 0.138 0.000 1.057 131 V CA 1.601 63.952 62.300 0.085 0.000 1.032 131 V CB -0.321 31.562 31.823 0.101 0.000 0.645 131 V HN 0.334 nan 8.190 nan 0.000 0.447 132 R N 0.750 121.305 120.500 0.092 0.000 2.081 132 R HA -0.054 4.286 4.340 0.001 0.000 0.235 132 R C 2.441 178.783 176.300 0.070 0.000 1.131 132 R CA 1.536 57.688 56.100 0.087 0.000 0.960 132 R CB -1.370 28.953 30.300 0.038 0.000 0.856 132 R HN 0.557 nan 8.270 nan 0.000 0.436 133 G N 1.356 110.175 108.800 0.031 0.000 2.418 133 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 133 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 133 G C 1.456 176.346 174.900 -0.016 0.000 1.158 133 G CA 1.125 46.224 45.100 -0.002 0.000 0.771 133 G HN 0.423 nan 8.290 nan 0.000 0.545 134 I N -2.423 118.133 120.570 -0.022 0.000 2.142 134 I HA -0.148 4.022 4.170 0.001 0.000 0.240 134 I C 2.479 178.534 176.117 -0.102 0.000 1.078 134 I CA 1.316 62.565 61.300 -0.085 0.000 1.343 134 I CB -0.790 37.117 38.000 -0.156 0.000 1.046 134 I HN 0.041 nan 8.210 nan 0.000 0.405 135 Y N 2.123 122.416 120.300 -0.012 0.000 2.181 135 Y HA -0.200 4.351 4.550 0.001 0.000 0.288 135 Y C 2.473 178.357 175.900 -0.027 0.000 1.146 135 Y CA 1.837 59.930 58.100 -0.012 0.000 1.164 135 Y CB -0.578 37.873 38.460 -0.016 0.000 0.982 135 Y HN 0.261 nan 8.280 nan 0.000 0.515 136 D N -0.745 119.719 120.400 0.106 0.000 2.178 136 D HA -0.134 4.507 4.640 0.001 0.000 0.202 136 D C 2.268 178.530 176.300 -0.063 0.000 0.974 136 D CA 0.736 54.748 54.000 0.019 0.000 0.841 136 D CB -0.067 40.730 40.800 -0.005 0.000 0.953 136 D HN 0.096 nan 8.370 nan 0.000 0.478 137 R N 0.766 121.203 120.500 -0.104 0.000 2.066 137 R HA 0.029 4.369 4.340 0.001 0.000 0.232 137 R C 2.504 178.630 176.300 -0.290 0.000 1.131 137 R CA 0.453 56.391 56.100 -0.271 0.000 0.955 137 R CB -0.933 29.236 30.300 -0.220 0.000 0.851 137 R HN 0.263 nan 8.270 nan 0.000 0.432 138 L N 0.395 121.605 121.223 -0.022 0.000 2.079 138 L HA -0.214 4.126 4.340 0.001 0.000 0.210 138 L C 2.100 179.043 176.870 0.121 0.000 1.081 138 L CA 1.772 56.707 54.840 0.158 0.000 0.752 138 L CB -0.502 41.620 42.059 0.105 0.000 0.896 138 L HN 0.181 nan 8.230 nan 0.000 0.433 139 D N -0.068 120.364 120.400 0.054 0.000 2.117 139 D HA -0.157 4.484 4.640 0.001 0.000 0.198 139 D C 2.172 178.477 176.300 0.008 0.000 0.982 139 D CA 1.244 55.272 54.000 0.047 0.000 0.828 139 D CB 0.156 40.978 40.800 0.037 0.000 0.967 139 D HN 0.235 nan 8.370 nan 0.000 0.464 140 A N -0.523 122.245 122.820 -0.087 0.000 1.933 140 A HA -0.112 4.208 4.320 0.001 0.000 0.218 140 A C 1.973 179.519 177.584 -0.064 0.000 1.175 140 A CA 1.036 52.994 52.037 -0.132 0.000 0.628 140 A CB -1.019 17.820 19.000 -0.268 0.000 0.814 140 A HN 0.290 nan 8.150 nan 0.000 0.444 141 F N 0.211 120.168 119.950 0.011 0.000 2.102 141 F HA -0.101 4.426 4.527 0.001 0.000 0.298 141 F C 2.267 178.075 175.800 0.014 0.000 1.105 141 F CA 1.543 59.550 58.000 0.011 0.000 1.239 141 F CB -0.556 38.448 39.000 0.007 0.000 0.991 141 F HN 0.231 nan 8.300 nan 0.000 0.474 142 K N 0.633 121.161 120.400 0.213 0.000 2.063 142 K HA -0.198 4.122 4.320 0.001 0.000 0.208 142 K C 2.164 178.817 176.600 0.088 0.000 1.048 142 K CA 1.553 57.914 56.287 0.124 0.000 0.928 142 K CB -0.153 32.404 32.500 0.095 0.000 0.713 142 K HN 0.151 nan 8.250 nan 0.000 0.442 143 R N 0.181 120.723 120.500 0.071 0.000 2.241 143 R HA -0.054 4.287 4.340 0.001 0.000 0.224 143 R C 1.252 177.585 176.300 0.054 0.000 1.101 143 R CA 0.906 57.035 56.100 0.047 0.000 0.995 143 R CB 0.095 30.411 30.300 0.026 0.000 0.870 143 R HN 0.201 nan 8.270 nan 0.000 0.463 144 E N -0.695 119.552 120.200 0.080 0.000 2.476 144 E HA 0.104 4.455 4.350 0.001 0.000 0.196 144 E C 0.696 177.345 176.600 0.083 0.000 1.029 144 E CA 0.314 56.763 56.400 0.082 0.000 0.896 144 E CB 1.124 30.887 29.700 0.106 0.000 1.012 144 E HN 0.419 nan 8.360 nan 0.000 0.475 145 G N 2.271 111.118 108.800 0.079 0.000 2.176 145 G HA2 -0.330 3.630 3.960 0.001 0.000 0.252 145 G HA3 -0.330 3.630 3.960 0.001 0.000 0.252 145 G C 0.502 175.441 174.900 0.064 0.000 1.024 145 G CA 0.396 45.535 45.100 0.064 0.000 0.755 145 G HN 0.342 nan 8.290 nan 0.000 0.507 146 Q N -0.269 119.586 119.800 0.092 0.000 2.186 146 Q HA 0.423 4.763 4.340 0.001 0.000 0.241 146 Q C 1.467 177.464 176.000 -0.004 0.000 0.849 146 Q CA 0.098 55.929 55.803 0.047 0.000 1.053 146 Q CB 1.022 29.822 28.738 0.104 0.000 1.146 146 Q HN 0.513 nan 8.270 nan 0.000 0.475 147 G N 0.428 109.250 108.800 0.037 0.000 2.574 147 G HA2 0.419 4.379 3.960 0.001 0.000 0.248 147 G HA3 0.419 4.379 3.960 0.001 0.000 0.248 147 G C -0.230 174.657 174.900 -0.021 0.000 1.422 147 G CA -0.758 44.356 45.100 0.023 0.000 1.051 147 G HN 0.218 nan 8.290 nan 0.000 0.560 148 L N 1.396 122.610 121.223 -0.016 0.000 2.387 148 L HA 0.198 4.538 4.340 0.001 0.000 0.267 148 L C 0.920 177.772 176.870 -0.030 0.000 1.197 148 L CA -0.045 54.771 54.840 -0.039 0.000 1.070 148 L CB -0.113 41.924 42.059 -0.037 0.000 1.349 148 L HN 0.545 nan 8.230 nan 0.000 0.422 149 N N 0.651 119.334 118.700 -0.027 0.000 2.446 149 N HA 0.002 4.743 4.740 0.001 0.000 0.179 149 N C 0.021 175.522 175.510 -0.015 0.000 1.054 149 N CA 0.126 53.173 53.050 -0.005 0.000 0.905 149 N CB 0.552 39.051 38.487 0.019 0.000 0.973 149 N HN 0.259 nan 8.380 nan 0.000 0.448 150 V N 3.382 123.253 119.914 -0.071 0.000 2.370 150 V HA 0.269 4.390 4.120 0.001 0.000 0.279 150 V C -2.059 173.961 176.094 -0.122 0.000 1.029 150 V CA -1.841 60.393 62.300 -0.111 0.000 0.870 150 V CB 1.348 32.983 31.823 -0.312 0.000 0.984 150 V HN 0.017 nan 8.190 nan 0.000 0.451 151 P HA 0.244 nan 4.420 nan 0.000 0.271 151 P C -0.947 176.294 177.300 -0.098 0.000 1.216 151 P CA 0.043 63.106 63.100 -0.062 0.000 0.771 151 P CB 1.407 33.093 31.700 -0.022 0.000 0.864 152 V N 2.900 122.758 119.914 -0.093 0.000 2.623 152 V HA 0.385 4.506 4.120 0.001 0.000 0.304 152 V C -0.055 175.996 176.094 -0.072 0.000 1.054 152 V CA -0.321 61.916 62.300 -0.105 0.000 0.882 152 V CB 2.063 33.805 31.823 -0.135 0.000 1.002 152 V HN 0.557 nan 8.190 nan 0.000 0.424 153 S N 2.506 118.167 115.700 -0.065 0.000 2.542 153 S HA 0.890 5.360 4.470 0.001 0.000 0.293 153 S C -0.510 174.048 174.600 -0.070 0.000 1.089 153 S CA -0.725 57.443 58.200 -0.054 0.000 0.961 153 S CB 2.101 65.280 63.200 -0.035 0.000 1.062 153 S HN 1.002 nan 8.310 nan 0.000 0.483 154 S N 1.358 117.008 115.700 -0.083 0.000 2.541 154 S HA 0.870 5.340 4.470 0.001 0.000 0.271 154 S C -1.289 173.221 174.600 -0.150 0.000 1.133 154 S CA -1.079 57.045 58.200 -0.126 0.000 0.876 154 S CB 1.733 64.837 63.200 -0.160 0.000 1.105 154 S HN 0.893 nan 8.310 nan 0.000 0.470 155 K N 0.264 120.548 120.400 -0.193 0.000 2.658 155 K HA 0.593 4.913 4.320 0.001 0.000 0.293 155 K C -1.929 174.535 176.600 -0.227 0.000 1.026 155 K CA -1.054 55.119 56.287 -0.190 0.000 0.871 155 K CB 0.441 32.913 32.500 -0.047 0.000 1.524 155 K HN 0.384 nan 8.250 nan 0.000 0.400 156 F N 0.986 120.937 119.950 0.003 0.000 2.420 156 F HA 0.436 4.964 4.527 0.000 0.000 0.352 156 F C 0.683 176.486 175.800 0.004 0.000 1.108 156 F CA -0.386 57.616 58.000 0.003 0.000 1.162 156 F CB 1.862 40.863 39.000 0.002 0.000 1.118 156 F HN 0.779 nan 8.300 nan 0.000 0.510 157 A N 3.223 126.156 122.820 0.187 0.000 3.282 157 A HA 0.573 4.894 4.320 0.001 0.000 0.287 157 A C 1.186 178.828 177.584 0.097 0.000 1.366 157 A CA 0.315 52.417 52.037 0.108 0.000 1.069 157 A CB -1.045 17.996 19.000 0.068 0.000 1.109 157 A HN 1.182 nan 8.150 nan 0.000 0.638 158 G N 1.318 110.180 108.800 0.105 0.000 4.951 158 G HA2 -0.358 3.603 3.960 0.001 0.000 0.295 158 G HA3 -0.358 3.603 3.960 0.001 0.000 0.295 158 G C 0.483 175.406 174.900 0.038 0.000 1.540 158 G CA 0.701 45.832 45.100 0.050 0.000 1.044 158 G HN 1.033 nan 8.290 nan 0.000 0.731 159 D N 1.893 122.321 120.400 0.046 0.000 2.501 159 D HA 0.416 5.056 4.640 0.001 0.000 0.224 159 D C 0.487 176.831 176.300 0.072 0.000 1.202 159 D CA 0.504 54.527 54.000 0.038 0.000 0.829 159 D CB 0.304 41.113 40.800 0.016 0.000 1.023 159 D HN 0.721 nan 8.370 nan 0.000 0.499 160 E N -0.834 119.433 120.200 0.111 0.000 2.446 160 E HA 0.587 4.937 4.350 0.001 0.000 0.276 160 E C -1.223 175.466 176.600 0.149 0.000 0.969 160 E CA -1.272 55.193 56.400 0.109 0.000 0.800 160 E CB 2.761 32.502 29.700 0.067 0.000 1.341 160 E HN -0.191 nan 8.360 nan 0.000 0.460 161 V N 1.176 121.144 119.914 0.089 0.000 2.459 161 V HA 0.292 4.413 4.120 0.001 0.000 0.295 161 V C -0.567 175.517 176.094 -0.018 0.000 1.029 161 V CA -0.503 61.802 62.300 0.008 0.000 0.874 161 V CB 1.545 33.349 31.823 -0.032 0.000 0.985 161 V HN 0.611 nan 8.190 nan 0.000 0.438 162 E N 4.728 124.899 120.200 -0.049 0.000 2.165 162 E HA 0.594 4.944 4.350 0.001 0.000 0.266 162 E C -1.390 175.173 176.600 -0.061 0.000 0.889 162 E CA -0.567 55.813 56.400 -0.034 0.000 0.756 162 E CB 1.448 31.141 29.700 -0.012 0.000 1.131 162 E HN 0.640 nan 8.360 nan 0.000 0.411 163 I N 3.820 124.361 120.570 -0.047 0.000 2.389 163 I HA 0.269 4.440 4.170 0.001 0.000 0.288 163 I C -0.845 175.251 176.117 -0.034 0.000 0.999 163 I CA -0.800 60.466 61.300 -0.058 0.000 1.129 163 I CB 1.688 39.650 38.000 -0.063 0.000 1.288 163 I HN 0.462 nan 8.210 nan 0.000 0.444 164 D N 7.123 127.500 120.400 -0.037 0.000 2.303 164 D HA 0.577 5.218 4.640 0.001 0.000 0.236 164 D C -0.583 175.698 176.300 -0.033 0.000 1.068 164 D CA -0.042 53.947 54.000 -0.018 0.000 0.830 164 D CB 1.612 42.405 40.800 -0.011 0.000 1.109 164 D HN 0.255 nan 8.370 nan 0.000 0.496 165 I N 1.652 122.215 120.570 -0.012 0.000 2.474 165 I HA 0.507 4.677 4.170 0.001 0.000 0.294 165 I C 1.107 177.252 176.117 0.047 0.000 1.005 165 I CA -0.943 60.328 61.300 -0.050 0.000 1.113 165 I CB 2.065 40.000 38.000 -0.108 0.000 1.289 165 I HN 0.287 nan 8.210 nan 0.000 0.436 166 G N 3.190 112.004 108.800 0.024 0.000 2.543 166 G HA2 0.631 4.592 3.960 0.001 0.000 0.290 166 G HA3 0.631 4.592 3.960 0.001 0.000 0.290 166 G C -0.316 174.759 174.900 0.292 0.000 1.310 166 G CA -0.503 44.665 45.100 0.113 0.000 1.025 166 G HN 0.767 nan 8.290 nan 0.000 0.502 167 A N -1.563 121.403 122.820 0.244 0.000 2.351 167 A HA 0.794 5.114 4.320 0.001 0.000 0.257 167 A C 0.711 178.525 177.584 0.383 0.000 1.087 167 A CA 0.607 52.815 52.037 0.285 0.000 0.798 167 A CB 0.591 19.672 19.000 0.135 0.000 1.033 167 A HN 1.946 nan 8.150 nan 0.000 0.488 168 G N 0.514 109.548 108.800 0.389 0.000 2.494 168 G HA2 0.470 4.431 3.960 0.001 0.000 0.308 168 G HA3 0.470 4.431 3.960 0.001 0.000 0.308 168 G C -1.614 173.318 174.900 0.054 0.000 1.263 168 G CA -0.683 44.655 45.100 0.397 0.000 0.840 168 G HN 0.703 nan 8.290 nan 0.000 0.479 169 N N -0.328 118.429 118.700 0.095 0.000 2.265 169 N HA 0.685 5.425 4.740 0.001 0.000 0.300 169 N C 0.287 175.762 175.510 -0.058 0.000 1.148 169 N CA 0.698 53.709 53.050 -0.064 0.000 0.772 169 N CB 2.120 40.612 38.487 0.009 0.000 1.434 169 N HN 1.783 nan 8.380 nan 0.000 0.481 170 G N 1.006 109.726 108.800 -0.134 0.000 2.627 170 G HA2 -0.175 3.785 3.960 0.001 0.000 0.214 170 G HA3 -0.175 3.785 3.960 0.001 0.000 0.214 170 G C -1.247 173.580 174.900 -0.121 0.000 1.331 170 G CA -0.641 44.425 45.100 -0.057 0.000 0.891 170 G HN 0.540 nan 8.290 nan 0.000 0.539 171 K N -0.244 120.173 120.400 0.030 0.000 2.371 171 K HA 0.787 5.107 4.320 0.001 0.000 0.251 171 K C -0.159 176.574 176.600 0.222 0.000 0.934 171 K CA -0.100 56.231 56.287 0.074 0.000 0.798 171 K CB 2.212 34.724 32.500 0.020 0.000 1.204 171 K HN 1.575 nan 8.250 nan 0.000 0.427 172 A N 1.997 125.009 122.820 0.320 0.000 2.604 172 A HA 0.418 4.738 4.320 0.001 0.000 0.295 172 A C -1.684 176.014 177.584 0.189 0.000 1.067 172 A CA -0.900 51.286 52.037 0.249 0.000 0.683 172 A CB 1.197 20.359 19.000 0.270 0.000 1.281 172 A HN 0.626 nan 8.150 nan 0.000 0.407 173 D N 0.595 121.053 120.400 0.097 0.000 2.264 173 D HA 0.419 5.059 4.640 0.001 0.000 0.249 173 D C -0.328 175.993 176.300 0.035 0.000 1.070 173 D CA 0.041 54.081 54.000 0.067 0.000 0.912 173 D CB 1.848 42.669 40.800 0.035 0.000 1.193 173 D HN 0.168 nan 8.370 nan 0.000 0.427 174 V N 2.626 122.558 119.914 0.030 0.000 2.339 174 V HA 0.126 4.247 4.120 0.001 0.000 0.261 174 V C 0.253 176.333 176.094 -0.023 0.000 1.058 174 V CA -0.521 61.771 62.300 -0.013 0.000 0.897 174 V CB 0.944 32.767 31.823 -0.001 0.000 1.052 174 V HN 0.212 nan 8.190 nan 0.000 0.480 175 V N 5.958 125.848 119.914 -0.040 0.000 2.439 175 V HA 0.459 4.579 4.120 0.001 0.000 0.282 175 V C 0.018 176.055 176.094 -0.094 0.000 1.039 175 V CA -0.510 61.764 62.300 -0.043 0.000 0.913 175 V CB 1.910 33.722 31.823 -0.018 0.000 0.983 175 V HN 0.536 nan 8.190 nan 0.000 0.460 176 V N 3.901 123.728 119.914 -0.146 0.000 2.409 176 V HA 0.743 4.863 4.120 0.001 0.000 0.291 176 V C 0.254 176.091 176.094 -0.428 0.000 1.020 176 V CA -0.548 61.551 62.300 -0.334 0.000 0.848 176 V CB 1.663 33.201 31.823 -0.474 0.000 0.990 176 V HN 0.979 nan 8.190 nan 0.000 0.430 177 A N 5.004 127.595 122.820 -0.381 0.000 2.258 177 A HA 0.789 5.109 4.320 0.001 0.000 0.316 177 A C -1.086 176.244 177.584 -0.422 0.000 1.279 177 A CA -0.374 51.503 52.037 -0.265 0.000 0.876 177 A CB 0.258 19.232 19.000 -0.043 0.000 1.170 177 A HN 0.710 nan 8.150 nan 0.000 0.520 178 Y N 1.888 121.992 120.300 -0.325 0.000 2.308 178 Y HA 0.547 5.098 4.550 0.000 0.000 0.329 178 Y C 0.099 175.645 175.900 -0.589 0.000 1.111 178 Y CA -0.106 57.644 58.100 -0.584 0.000 1.179 178 Y CB 0.869 38.842 38.460 -0.812 0.000 1.201 178 Y HN 0.682 nan 8.280 nan 0.000 0.483 179 F N -1.391 118.482 119.950 -0.129 0.000 2.643 179 F HA 0.787 5.314 4.527 0.001 0.000 0.314 179 F C -0.561 175.370 175.800 0.218 0.000 1.096 179 F CA -1.474 56.548 58.000 0.036 0.000 0.953 179 F CB 0.958 39.901 39.000 -0.094 0.000 1.345 179 F HN 0.348 nan 8.300 nan 0.000 0.468 180 T N -1.296 113.552 114.554 0.490 0.000 2.909 180 T HA 0.363 4.713 4.350 0.001 0.000 0.286 180 T C 0.724 175.666 174.700 0.402 0.000 1.002 180 T CA -0.544 61.725 62.100 0.281 0.000 1.074 180 T CB 1.927 70.859 68.868 0.107 0.000 0.984 180 T HN 0.943 nan 8.240 nan 0.000 0.495 181 R N 1.126 121.795 120.500 0.282 0.000 2.061 181 R HA 0.074 4.414 4.340 0.001 0.000 0.230 181 R C 0.662 176.980 176.300 0.031 0.000 1.140 181 R CA 1.468 57.777 56.100 0.350 0.000 0.940 181 R CB -0.185 30.264 30.300 0.249 0.000 0.839 181 R HN 0.843 nan 8.270 nan 0.000 0.429 182 E N 0.269 120.270 120.200 -0.331 0.000 2.278 182 E HA 0.192 4.542 4.350 0.001 0.000 0.272 182 E C -1.725 174.621 176.600 -0.422 0.000 0.890 182 E CA -0.515 55.381 56.400 -0.841 0.000 0.770 182 E CB 1.475 30.249 29.700 -1.544 0.000 1.212 182 E HN 0.317 nan 8.360 nan 0.000 0.415 183 Q N 2.345 121.956 119.800 -0.315 0.000 2.323 183 Q HA 0.380 4.720 4.340 0.001 0.000 0.271 183 Q C -1.203 174.738 176.000 -0.098 0.000 1.048 183 Q CA -0.632 55.075 55.803 -0.159 0.000 0.792 183 Q CB 1.829 30.510 28.738 -0.095 0.000 1.280 183 Q HN 0.645 nan 8.270 nan 0.000 0.441 184 T N -0.344 114.155 114.554 -0.091 0.000 2.867 184 T HA 0.672 5.022 4.350 0.001 0.000 0.282 184 T C -0.579 174.104 174.700 -0.029 0.000 1.000 184 T CA -0.672 61.395 62.100 -0.055 0.000 1.042 184 T CB 1.607 70.433 68.868 -0.071 0.000 0.973 184 T HN 0.335 nan 8.240 nan 0.000 0.465 185 V N 1.670 121.586 119.914 0.004 0.000 2.914 185 V HA 0.419 4.539 4.120 0.001 0.000 0.314 185 V C -1.212 174.842 176.094 -0.066 0.000 1.084 185 V CA -0.999 61.288 62.300 -0.022 0.000 0.963 185 V CB 2.069 33.909 31.823 0.029 0.000 1.025 185 V HN 1.047 nan 8.190 nan 0.000 0.432 186 D N 3.813 124.145 120.400 -0.113 0.000 2.390 186 D HA 0.303 4.944 4.640 0.001 0.000 0.249 186 D C 0.268 176.413 176.300 -0.259 0.000 1.144 186 D CA 0.185 54.095 54.000 -0.150 0.000 0.880 186 D CB 1.754 42.468 40.800 -0.144 0.000 1.182 186 D HN 0.352 nan 8.370 nan 0.000 0.451 199 Y N 1.712 121.986 120.300 -0.043 0.000 2.485 199 Y HA 0.747 5.298 4.550 0.001 0.000 0.345 199 Y C -0.628 175.215 175.900 -0.095 0.000 0.998 199 Y CA -0.451 57.694 58.100 0.075 0.000 1.059 199 Y CB 1.398 39.949 38.460 0.153 0.000 1.234 199 Y HN 0.699 nan 8.280 nan 0.000 0.461 200 W N 2.010 123.421 121.300 0.184 0.000 2.666 200 W HA 0.480 5.140 4.660 0.000 0.000 0.334 200 W C -0.179 176.402 176.519 0.103 0.000 1.051 200 W CA -0.659 56.746 57.345 0.100 0.000 1.224 200 W CB 0.632 30.051 29.460 -0.069 0.000 1.405 200 W HN 0.654 nan 8.180 nan 0.000 0.513 201 H N 0.281 119.406 119.070 0.091 0.000 2.713 201 H HA -0.158 4.398 4.556 0.001 0.000 0.311 201 H C -0.089 175.159 175.328 -0.132 0.000 1.175 201 H CA 0.315 56.177 56.048 -0.310 0.000 1.143 201 H CB -1.151 28.188 29.762 -0.704 0.000 1.434 201 H HN 0.210 nan 8.280 nan 0.000 0.418 202 S N 1.349 117.162 115.700 0.189 0.000 2.443 202 S HA 0.182 4.652 4.470 0.001 0.000 0.284 202 S C 0.826 175.523 174.600 0.163 0.000 1.206 202 S CA -0.507 57.787 58.200 0.156 0.000 1.074 202 S CB 1.072 64.323 63.200 0.085 0.000 0.963 202 S HN 0.213 nan 8.310 nan 0.000 0.501 203 V N 5.562 125.463 119.914 -0.022 0.000 2.521 203 V HA 0.051 4.171 4.120 0.001 0.000 0.286 203 V C 0.558 176.694 176.094 0.069 0.000 1.034 203 V CA 0.217 62.473 62.300 -0.073 0.000 1.045 203 V CB -0.274 31.265 31.823 -0.475 0.000 0.974 203 V HN 0.984 nan 8.190 nan 0.000 0.480 204 Y N 1.142 121.482 120.300 0.066 0.000 2.453 204 Y HA 0.665 5.215 4.550 0.001 0.000 0.247 204 Y C 0.158 176.110 175.900 0.086 0.000 1.124 204 Y CA -0.770 57.362 58.100 0.054 0.000 1.243 204 Y CB 0.693 39.162 38.460 0.015 0.000 1.213 204 Y HN 0.576 nan 8.280 nan 0.000 0.523 205 D N 0.172 120.461 120.400 -0.185 0.000 2.836 205 D HA 0.501 5.141 4.640 0.001 0.000 0.215 205 D C -1.938 174.407 176.300 0.074 0.000 1.255 205 D CA -0.341 53.651 54.000 -0.012 0.000 0.822 205 D CB 2.509 43.291 40.800 -0.030 0.000 1.656 205 D HN -0.053 nan 8.370 nan 0.000 0.511 206 V N 3.636 123.621 119.914 0.119 0.000 2.638 206 V HA 0.664 4.784 4.120 0.001 0.000 0.306 206 V C -0.711 175.445 176.094 0.103 0.000 1.052 206 V CA -0.635 61.725 62.300 0.100 0.000 0.885 206 V CB 1.627 33.527 31.823 0.129 0.000 0.999 206 V HN 0.656 nan 8.190 nan 0.000 0.424 207 Q N 1.716 121.566 119.800 0.084 0.000 2.377 207 Q HA 0.623 4.964 4.340 0.001 0.000 0.279 207 Q C -1.343 174.681 176.000 0.041 0.000 1.049 207 Q CA -0.830 55.023 55.803 0.084 0.000 0.825 207 Q CB 2.260 31.084 28.738 0.143 0.000 1.401 207 Q HN 0.479 nan 8.270 nan 0.000 0.404 208 T N 1.668 116.244 114.554 0.036 0.000 2.743 208 T HA 0.264 4.614 4.350 0.001 0.000 0.293 208 T C 0.518 175.237 174.700 0.031 0.000 0.945 208 T CA -0.391 61.723 62.100 0.023 0.000 1.030 208 T CB 1.120 70.002 68.868 0.023 0.000 0.912 208 T HN 0.489 nan 8.240 nan 0.000 0.483 209 V N 2.280 122.208 119.914 0.024 0.000 3.621 209 V HA 0.480 4.600 4.120 0.001 0.000 0.285 209 V C 1.149 177.262 176.094 0.032 0.000 1.346 209 V CA 0.434 62.753 62.300 0.030 0.000 1.104 209 V CB -0.388 31.450 31.823 0.024 0.000 0.913 209 V HN 1.094 nan 8.190 nan 0.000 0.432 213 D N 2.312 122.406 120.400 -0.510 0.000 2.535 213 D HA 0.429 5.069 4.640 0.001 0.000 0.229 213 D C 1.315 177.081 176.300 -0.891 0.000 1.238 213 D CA 0.368 54.047 54.000 -0.537 0.000 0.824 213 D CB 0.597 41.234 40.800 -0.271 0.000 1.045 213 D HN 1.181 nan 8.370 nan 0.000 0.500 214 G N -0.363 107.309 108.800 -1.881 0.000 2.259 214 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 214 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 214 G C 0.381 174.879 174.900 -0.669 0.000 1.001 214 G CA 0.035 44.270 45.100 -1.443 0.000 0.627 214 G HN 0.380 nan 8.290 nan 0.000 0.501 215 S N 2.680 118.066 115.700 -0.524 0.000 2.584 215 S HA 0.596 5.066 4.470 0.001 0.000 0.273 215 S C -1.698 172.938 174.600 0.059 0.000 1.311 215 S CA -0.738 57.369 58.200 -0.156 0.000 1.034 215 S CB 1.742 64.869 63.200 -0.122 0.000 0.939 215 S HN 0.290 nan 8.310 nan 0.000 0.513 219 V N 4.407 124.332 119.914 0.019 0.000 2.384 219 V HA 0.541 4.661 4.120 0.001 0.000 0.287 219 V C -0.190 175.910 176.094 0.011 0.000 1.020 219 V CA -0.916 61.395 62.300 0.018 0.000 0.850 219 V CB 1.698 33.530 31.823 0.015 0.000 0.987 219 V HN 0.612 nan 8.190 nan 0.000 0.436 220 K N 5.599 126.009 120.400 0.017 0.000 2.213 220 K HA 0.643 4.964 4.320 0.001 0.000 0.270 220 K C -0.954 175.661 176.600 0.025 0.000 1.002 220 K CA -0.369 55.929 56.287 0.019 0.000 0.868 220 K CB 2.333 34.846 32.500 0.022 0.000 1.093 220 K HN 0.501 nan 8.250 nan 0.000 0.454 221 L N 4.892 126.132 121.223 0.029 0.000 2.334 221 L HA 0.435 4.775 4.340 0.001 0.000 0.276 221 L C -1.859 175.040 176.870 0.048 0.000 1.014 221 L CA -2.054 52.812 54.840 0.042 0.000 0.815 221 L CB 1.906 43.997 42.059 0.054 0.000 1.268 221 L HN 0.378 nan 8.230 nan 0.000 0.428 222 P HA 0.048 nan 4.420 nan 0.000 0.275 222 P C 0.183 177.510 177.300 0.045 0.000 1.270 222 P CA -0.310 62.813 63.100 0.038 0.000 0.791 222 P CB 0.878 32.593 31.700 0.025 0.000 1.089 223 A N 0.913 123.753 122.820 0.034 0.000 1.978 223 A HA -0.192 4.128 4.320 0.001 0.000 0.220 223 A C 2.297 179.894 177.584 0.021 0.000 1.170 223 A CA 2.434 54.490 52.037 0.031 0.000 0.636 223 A CB -1.901 17.107 19.000 0.013 0.000 0.810 223 A HN 0.682 nan 8.150 nan 0.000 0.448 224 S N -0.440 115.264 115.700 0.008 0.000 2.400 224 S HA -0.126 4.345 4.470 0.001 0.000 0.232 224 S C 1.674 176.260 174.600 -0.023 0.000 1.025 224 S CA 1.490 59.681 58.200 -0.014 0.000 0.993 224 S CB -0.806 62.382 63.200 -0.021 0.000 0.808 224 S HN 0.275 nan 8.310 nan 0.000 0.478 225 V N 1.460 121.381 119.914 0.012 0.000 2.407 225 V HA -0.061 4.060 4.120 0.001 0.000 0.245 225 V C 2.631 178.788 176.094 0.106 0.000 1.041 225 V CA 1.211 63.533 62.300 0.037 0.000 1.040 225 V CB -0.697 31.190 31.823 0.107 0.000 0.671 225 V HN 0.429 nan 8.190 nan 0.000 0.455 226 V N 0.788 120.785 119.914 0.139 0.000 2.282 226 V HA -0.325 3.795 4.120 0.001 0.000 0.249 226 V C 2.772 178.948 176.094 0.136 0.000 1.057 226 V CA 2.268 64.709 62.300 0.235 0.000 1.032 226 V CB -1.243 30.679 31.823 0.164 0.000 0.645 226 V HN 0.564 nan 8.190 nan 0.000 0.447 227 A N -0.408 122.438 122.820 0.043 0.000 1.908 227 A HA -0.249 4.071 4.320 0.001 0.000 0.218 227 A C 2.307 179.895 177.584 0.007 0.000 1.181 227 A CA 2.036 54.073 52.037 -0.000 0.000 0.627 227 A CB -0.419 18.566 19.000 -0.025 0.000 0.818 227 A HN 0.575 nan 8.150 nan 0.000 0.445 228 K N -0.469 119.928 120.400 -0.006 0.000 2.057 228 K HA -0.045 4.275 4.320 0.001 0.000 0.206 228 K C 1.881 178.544 176.600 0.106 0.000 1.050 228 K CA 1.370 57.651 56.287 -0.010 0.000 0.935 228 K CB -0.424 31.898 32.500 -0.297 0.000 0.715 228 K HN 0.331 nan 8.250 nan 0.000 0.439 229 V N 2.253 122.267 119.914 0.166 0.000 2.407 229 V HA -0.207 3.913 4.120 0.001 0.000 0.248 229 V C 2.049 178.229 176.094 0.143 0.000 1.055 229 V CA 1.522 63.925 62.300 0.171 0.000 1.049 229 V CB -0.416 31.547 31.823 0.233 0.000 0.662 229 V HN 0.222 nan 8.190 nan 0.000 0.455 230 K N 0.446 120.927 120.400 0.136 0.000 2.360 230 K HA -0.115 4.206 4.320 0.001 0.000 0.201 230 K C 1.906 178.516 176.600 0.016 0.000 1.046 230 K CA 0.925 57.239 56.287 0.045 0.000 0.945 230 K CB -0.259 32.217 32.500 -0.040 0.000 0.750 230 K HN 0.479 nan 8.250 nan 0.000 0.464 231 K N -0.598 119.816 120.400 0.023 0.000 2.486 231 K HA -0.034 4.286 4.320 0.001 0.000 0.194 231 K C 1.348 177.958 176.600 0.016 0.000 1.033 231 K CA 0.671 56.956 56.287 -0.004 0.000 1.004 231 K CB 0.424 32.906 32.500 -0.030 0.000 0.798 231 K HN 0.293 nan 8.250 nan 0.000 0.495 232 G N -0.508 108.300 108.800 0.013 0.000 3.594 232 G HA2 0.237 4.198 3.960 0.001 0.000 0.107 232 G HA3 0.237 4.198 3.960 0.001 0.000 0.107 232 G C -0.070 174.748 174.900 -0.135 0.000 1.307 232 G CA -0.112 44.993 45.100 0.007 0.000 1.089 232 G HN 0.394 nan 8.290 nan 0.000 0.364 233 G N -1.398 107.039 108.800 -0.605 0.000 2.428 233 G HA2 0.629 4.589 3.960 0.001 0.000 0.304 233 G HA3 0.629 4.589 3.960 0.001 0.000 0.304 233 G C -1.118 172.959 174.900 -1.372 0.000 1.303 233 G CA 0.619 45.216 45.100 -0.837 0.000 0.825 233 G HN 2.058 nan 8.290 nan 0.000 0.484 234 C N -1.736 117.015 119.300 -0.916 0.000 3.239 234 C HA 0.998 5.458 4.460 0.001 0.000 0.317 234 C C -0.154 174.747 174.990 -0.147 0.000 1.310 234 C CA -0.151 58.495 59.018 -0.621 0.000 1.371 234 C CB 1.121 28.540 27.740 -0.536 0.000 1.714 234 C HN 2.281 nan 8.230 nan 0.000 0.473 235 A N 1.448 124.237 122.820 -0.052 0.000 2.343 235 A HA 0.783 5.103 4.320 0.001 0.000 0.316 235 A C -0.898 176.623 177.584 -0.105 0.000 1.104 235 A CA -0.460 51.583 52.037 0.009 0.000 0.768 235 A CB 1.207 20.260 19.000 0.089 0.000 1.213 235 A HN 1.475 nan 8.150 nan 0.000 0.456 236 V N 3.661 123.515 119.914 -0.100 0.000 2.370 236 V HA 0.383 4.504 4.120 0.001 0.000 0.279 236 V C -0.341 175.701 176.094 -0.087 0.000 1.029 236 V CA -0.109 62.120 62.300 -0.118 0.000 0.870 236 V CB 0.910 32.659 31.823 -0.124 0.000 0.984 236 V HN 0.710 nan 8.190 nan 0.000 0.451 237 L N 5.908 127.085 121.223 -0.077 0.000 2.319 237 L HA 0.490 4.830 4.340 0.001 0.000 0.281 237 L C -0.603 176.216 176.870 -0.084 0.000 1.005 237 L CA -0.710 54.094 54.840 -0.059 0.000 0.828 237 L CB 1.788 43.843 42.059 -0.007 0.000 1.227 237 L HN 0.451 nan 8.230 nan 0.000 0.415 238 L N 4.252 125.396 121.223 -0.132 0.000 2.356 238 L HA 0.292 4.632 4.340 0.001 0.000 0.282 238 L C -0.068 176.735 176.870 -0.112 0.000 1.132 238 L CA 0.441 55.171 54.840 -0.184 0.000 0.923 238 L CB 0.619 42.450 42.059 -0.379 0.000 1.278 238 L HN 0.618 nan 8.230 nan 0.000 0.436 239 Q N 2.636 122.410 119.800 -0.044 0.000 2.322 239 Q HA 0.477 4.817 4.340 0.001 0.000 0.265 239 Q C -0.163 175.853 176.000 0.027 0.000 0.985 239 Q CA -0.619 55.181 55.803 -0.005 0.000 0.849 239 Q CB 1.275 30.018 28.738 0.008 0.000 1.274 239 Q HN 0.732 nan 8.270 nan 0.000 0.449 240 T N 0.393 114.970 114.554 0.038 0.000 2.788 240 T HA 0.801 5.151 4.350 0.001 0.000 0.280 240 T C -0.106 174.614 174.700 0.034 0.000 0.984 240 T CA -0.388 61.747 62.100 0.057 0.000 0.972 240 T CB 1.419 70.326 68.868 0.065 0.000 1.039 240 T HN 0.631 nan 8.240 nan 0.000 0.530 241 A N 0.949 123.787 122.820 0.031 0.000 2.515 241 A HA 0.674 4.995 4.320 0.001 0.000 0.296 241 A C 0.059 177.654 177.584 0.018 0.000 1.094 241 A CA -1.195 50.850 52.037 0.013 0.000 0.718 241 A CB 0.979 19.981 19.000 0.003 0.000 1.307 241 A HN 1.108 nan 8.150 nan 0.000 0.408 242 N N 0.168 118.875 118.700 0.012 0.000 2.431 242 N HA 0.459 5.199 4.740 0.001 0.000 0.289 242 N C 1.141 176.657 175.510 0.010 0.000 1.277 242 N CA -0.133 52.926 53.050 0.016 0.000 0.972 242 N CB 0.947 39.445 38.487 0.018 0.000 1.143 242 N HN 0.586 nan 8.380 nan 0.000 0.578 243 A N 0.066 122.892 122.820 0.010 0.000 1.978 243 A HA -0.121 4.199 4.320 0.001 0.000 0.220 243 A C 2.052 179.637 177.584 0.003 0.000 1.170 243 A CA 1.486 53.527 52.037 0.007 0.000 0.636 243 A CB -0.872 18.132 19.000 0.007 0.000 0.810 243 A HN 0.663 nan 8.150 nan 0.000 0.448 244 S N -1.972 113.728 115.700 0.000 0.000 2.527 244 S HA 0.341 4.812 4.470 0.001 0.000 0.222 244 S C 1.427 176.022 174.600 -0.008 0.000 0.985 244 S CA 0.858 59.056 58.200 -0.004 0.000 0.921 244 S CB 0.124 63.321 63.200 -0.006 0.000 0.772 244 S HN 1.633 nan 8.310 nan 0.000 0.529 245 G N 1.778 110.574 108.800 -0.008 0.000 2.141 245 G HA2 -0.176 3.784 3.960 0.001 0.000 0.231 245 G HA3 -0.176 3.784 3.960 0.001 0.000 0.231 245 G C -0.500 174.383 174.900 -0.028 0.000 0.984 245 G CA -0.196 44.896 45.100 -0.012 0.000 0.660 245 G HN 0.422 nan 8.290 nan 0.000 0.525 246 D N 1.552 121.932 120.400 -0.034 0.000 2.313 246 D HA 0.413 5.053 4.640 0.001 0.000 0.247 246 D C -1.864 174.380 176.300 -0.094 0.000 1.094 246 D CA -1.096 52.863 54.000 -0.070 0.000 0.925 246 D CB 1.196 41.962 40.800 -0.056 0.000 1.188 246 D HN 0.151 nan 8.370 nan 0.000 0.430 247 P HA 0.067 nan 4.420 nan 0.000 0.261 247 P C -1.049 176.216 177.300 -0.058 0.000 1.183 247 P CA 0.072 63.032 63.100 -0.233 0.000 0.761 247 P CB 0.773 32.087 31.700 -0.645 0.000 0.785 248 A N 3.809 126.649 122.820 0.034 0.000 3.042 248 A HA 0.769 5.089 4.320 0.001 0.000 0.229 248 A C -0.190 177.450 177.584 0.093 0.000 1.185 248 A CA -0.374 51.718 52.037 0.091 0.000 0.844 248 A CB 0.118 19.148 19.000 0.050 0.000 1.403 248 A HN 0.528 nan 8.150 nan 0.000 0.555 249 A N -0.211 122.631 122.820 0.037 0.000 2.584 249 A HA 0.391 4.712 4.320 0.001 0.000 0.239 249 A C -0.154 177.420 177.584 -0.016 0.000 1.043 249 A CA 0.549 52.572 52.037 -0.023 0.000 0.756 249 A CB -0.833 18.134 19.000 -0.054 0.000 0.963 249 A HN 0.540 nan 8.150 nan 0.000 0.511 250 I N 3.525 124.068 120.570 -0.045 0.000 2.304 250 I HA 0.186 4.357 4.170 0.001 0.000 0.291 250 I C 1.095 177.160 176.117 -0.086 0.000 1.018 250 I CA -0.351 60.921 61.300 -0.047 0.000 1.260 250 I CB 1.682 39.666 38.000 -0.026 0.000 1.390 250 I HN 0.603 nan 8.210 nan 0.000 0.475 251 V N 2.593 122.448 119.914 -0.099 0.000 3.647 251 V HA 0.542 4.663 4.120 0.001 0.000 0.279 251 V C 0.620 176.623 176.094 -0.152 0.000 1.314 251 V CA 0.219 62.452 62.300 -0.112 0.000 1.125 251 V CB -0.169 31.602 31.823 -0.087 0.000 0.907 251 V HN 0.769 nan 8.190 nan 0.000 0.434 252 G N -0.961 107.736 108.800 -0.172 0.000 2.703 252 G HA2 0.831 4.791 3.960 0.001 0.000 0.294 252 G HA3 0.831 4.791 3.960 0.001 0.000 0.294 252 G C -1.298 173.520 174.900 -0.138 0.000 1.451 252 G CA -0.083 44.912 45.100 -0.176 0.000 0.869 252 G HN 1.112 nan 8.290 nan 0.000 0.516 253 A N -0.202 122.556 122.820 -0.103 0.000 2.608 253 A HA 0.969 5.289 4.320 0.001 0.000 0.292 253 A C -0.683 176.866 177.584 -0.059 0.000 1.066 253 A CA 0.055 52.046 52.037 -0.076 0.000 0.676 253 A CB 1.582 20.553 19.000 -0.048 0.000 1.277 253 A HN 2.129 nan 8.150 nan 0.000 0.413 254 S N 0.135 115.804 115.700 -0.051 0.000 2.547 254 S HA 0.763 5.234 4.470 0.001 0.000 0.270 254 S C -1.657 172.929 174.600 -0.023 0.000 1.150 254 S CA -0.474 57.703 58.200 -0.039 0.000 0.850 254 S CB 0.920 64.083 63.200 -0.061 0.000 1.118 254 S HN 0.820 nan 8.310 nan 0.000 0.461 255 I N 2.964 123.537 120.570 0.004 0.000 2.509 255 I HA 0.543 4.714 4.170 0.001 0.000 0.293 255 I C -1.326 174.793 176.117 0.003 0.000 1.020 255 I CA -0.946 60.379 61.300 0.041 0.000 1.088 255 I CB 1.951 40.024 38.000 0.122 0.000 1.267 255 I HN 0.546 nan 8.210 nan 0.000 0.430 256 L N 7.581 128.777 121.223 -0.045 0.000 2.343 256 L HA 0.548 4.888 4.340 0.001 0.000 0.278 256 L C -1.215 175.620 176.870 -0.059 0.000 0.996 256 L CA -0.170 54.603 54.840 -0.113 0.000 0.831 256 L CB 1.283 43.170 42.059 -0.287 0.000 1.232 256 L HN 0.418 nan 8.230 nan 0.000 0.413 257 L N 4.454 125.708 121.223 0.052 0.000 2.357 257 L HA 0.449 4.789 4.340 0.001 0.000 0.273 257 L C 1.538 178.538 176.870 0.217 0.000 1.080 257 L CA -0.149 54.763 54.840 0.121 0.000 0.803 257 L CB 1.544 43.710 42.059 0.178 0.000 1.174 257 L HN 0.818 nan 8.230 nan 0.000 0.443 258 G N 1.328 110.245 108.800 0.195 0.000 2.422 258 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 258 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 258 G C 0.717 175.715 174.900 0.164 0.000 1.146 258 G CA 0.232 45.482 45.100 0.251 0.000 0.769 258 G HN 0.648 nan 8.290 nan 0.000 0.547 259 N N 1.097 119.879 118.700 0.136 0.000 2.401 259 N HA 0.116 4.857 4.740 0.001 0.000 0.255 259 N C 0.098 175.680 175.510 0.121 0.000 1.110 259 N CA -0.137 52.969 53.050 0.094 0.000 0.949 259 N CB 0.641 39.183 38.487 0.092 0.000 1.110 259 N HN -0.067 nan 8.380 nan 0.000 0.490 260 E N 2.265 122.522 120.200 0.096 0.000 2.336 260 E HA 0.090 4.440 4.350 0.001 0.000 0.214 260 E C -0.376 176.263 176.600 0.066 0.000 1.144 260 E CA -0.082 56.387 56.400 0.115 0.000 1.294 260 E CB -0.205 29.583 29.700 0.146 0.000 1.263 260 E HN 0.525 nan 8.360 nan 0.000 0.439 261 T N 1.756 116.343 114.554 0.054 0.000 2.834 261 T HA 0.108 4.458 4.350 0.001 0.000 0.298 261 T C 0.411 175.130 174.700 0.033 0.000 0.966 261 T CA 0.091 62.211 62.100 0.034 0.000 1.141 261 T CB 0.642 69.528 68.868 0.029 0.000 0.905 261 T HN 0.056 nan 8.240 nan 0.000 0.535 262 Q N 2.368 122.180 119.800 0.019 0.000 2.349 262 Q HA 0.378 4.719 4.340 0.001 0.000 0.254 262 Q C -0.690 175.303 176.000 -0.012 0.000 0.980 262 Q CA -0.757 55.054 55.803 0.013 0.000 0.924 262 Q CB 1.043 29.789 28.738 0.014 0.000 1.209 262 Q HN 0.402 nan 8.270 nan 0.000 0.445 263 L N 3.391 124.602 121.223 -0.019 0.000 2.260 263 L HA 0.312 4.653 4.340 0.001 0.000 0.289 263 L C -0.735 176.062 176.870 -0.123 0.000 1.057 263 L CA 0.452 55.246 54.840 -0.078 0.000 0.811 263 L CB 0.759 42.784 42.059 -0.057 0.000 1.184 263 L HN 0.540 nan 8.230 nan 0.000 0.429 264 E N 3.892 123.977 120.200 -0.192 0.000 2.288 264 E HA 0.458 4.808 4.350 0.001 0.000 0.268 264 E C -1.308 175.112 176.600 -0.300 0.000 0.885 264 E CA -0.855 55.449 56.400 -0.160 0.000 0.767 264 E CB 1.610 31.289 29.700 -0.035 0.000 1.220 264 E HN 0.572 nan 8.360 nan 0.000 0.427 265 H N 1.313 120.418 119.070 0.058 0.000 2.489 265 H HA 0.327 4.883 4.556 0.001 0.000 0.343 265 H C -0.673 174.716 175.328 0.102 0.000 1.086 265 H CA -0.423 55.664 56.048 0.065 0.000 1.198 265 H CB 1.560 31.343 29.762 0.034 0.000 1.490 265 H HN 0.495 nan 8.280 nan 0.000 0.504 266 H N 0.000 119.135 119.070 0.108 0.000 2.539 266 H HA 0.000 4.556 4.556 0.001 0.000 0.296 266 H CA 0.000 56.086 56.048 0.063 0.000 1.023 266 H CB 0.000 29.782 29.762 0.033 0.000 1.292 266 H HN 0.000 nan 8.280 nan 0.000 0.496