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 1uwe_1_X DATA FIRST_RESID 1 DATA SEQUENCE DNVMTQSPSF MSTSVGDRVS VTcAASQNVG TNVAWYQQKP GQPPKALIYS DATA SEQUENCE TSYRYSGVPD RFTGSGSGTD FTLTISNVNS EDLAEYFcQQ YNIYPVTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SAEQLASGTA SVVcLLNNFY PREAAVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSAD STYSLSSTLT LSKADYEAHA VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.308 176.300 0.014 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 N N 2.181 120.885 118.700 0.007 0.000 2.406 2 N HA 0.093 4.833 4.740 -0.000 0.000 0.269 2 N C -0.216 175.297 175.510 0.006 0.000 1.210 2 N CA 0.152 53.202 53.050 0.000 0.000 0.966 2 N CB 0.904 39.378 38.487 -0.021 0.000 1.293 2 N HN 0.133 nan 8.380 nan 0.000 0.491 3 V N 4.779 124.703 119.914 0.017 0.000 2.432 3 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 3 V C 0.639 176.751 176.094 0.031 0.000 1.046 3 V CA -0.155 62.161 62.300 0.027 0.000 0.945 3 V CB 1.040 32.882 31.823 0.031 0.000 0.992 3 V HN 0.470 nan 8.190 nan 0.000 0.471 4 M N 4.169 123.790 119.600 0.034 0.000 2.063 4 M HA 0.295 4.775 4.480 -0.000 0.000 0.348 4 M C 0.114 176.452 176.300 0.063 0.000 1.180 4 M CA 0.029 55.351 55.300 0.038 0.000 1.059 4 M CB 0.744 33.348 32.600 0.007 0.000 1.544 4 M HN 0.497 nan 8.290 nan 0.000 0.447 5 T N 3.641 118.236 114.554 0.069 0.000 2.728 5 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 5 T C 0.097 174.853 174.700 0.095 0.000 0.940 5 T CA -0.332 61.812 62.100 0.073 0.000 1.013 5 T CB 1.005 69.909 68.868 0.061 0.000 0.912 5 T HN 0.545 nan 8.240 nan 0.000 0.484 6 Q N 1.974 121.833 119.800 0.099 0.000 2.235 6 Q HA 0.654 4.994 4.340 -0.000 0.000 0.256 6 Q C -0.869 175.189 176.000 0.098 0.000 0.951 6 Q CA -0.502 55.379 55.803 0.130 0.000 0.890 6 Q CB 1.119 29.944 28.738 0.146 0.000 1.279 6 Q HN 0.610 nan 8.270 nan 0.000 0.444 7 S N 2.762 118.532 115.700 0.117 0.000 2.543 7 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 7 S C -2.714 171.933 174.600 0.077 0.000 1.148 7 S CA -1.078 57.167 58.200 0.075 0.000 0.914 7 S CB 1.613 64.854 63.200 0.069 0.000 1.096 7 S HN 0.544 nan 8.310 nan 0.000 0.471 8 P HA 0.512 nan 4.420 nan 0.000 0.310 8 P C 0.427 177.706 177.300 -0.035 0.000 1.309 8 P CA -0.455 62.653 63.100 0.012 0.000 0.769 8 P CB 0.688 32.401 31.700 0.022 0.000 1.327 9 S N -1.470 114.142 115.700 -0.147 0.000 2.335 9 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 9 S C 0.458 174.847 174.600 -0.351 0.000 1.032 9 S CA 1.265 59.252 58.200 -0.354 0.000 0.985 9 S CB -0.585 62.230 63.200 -0.642 0.000 0.896 9 S HN 0.333 nan 8.310 nan 0.000 0.445 10 F N 0.167 120.148 119.950 0.053 0.000 2.523 10 F HA 0.742 5.269 4.527 -0.000 0.000 0.329 10 F C -0.170 175.664 175.800 0.056 0.000 1.061 10 F CA -1.238 56.797 58.000 0.057 0.000 0.967 10 F CB 1.347 40.380 39.000 0.056 0.000 1.218 10 F HN -0.020 nan 8.300 nan 0.000 0.480 11 M N 2.375 122.137 119.600 0.271 0.000 2.274 11 M HA 0.441 4.921 4.480 -0.000 0.000 0.272 11 M C -1.461 174.923 176.300 0.139 0.000 1.053 11 M CA -0.220 55.177 55.300 0.161 0.000 0.978 11 M CB 1.781 34.445 32.600 0.107 0.000 1.836 11 M HN 0.553 nan 8.290 nan 0.000 0.484 12 S N 2.994 118.762 115.700 0.112 0.000 2.473 12 S HA 0.902 5.372 4.470 -0.000 0.000 0.307 12 S C -0.664 173.976 174.600 0.067 0.000 1.094 12 S CA -0.362 57.897 58.200 0.098 0.000 1.070 12 S CB 1.924 65.189 63.200 0.109 0.000 1.019 12 S HN 0.873 nan 8.310 nan 0.000 0.480 13 T N 1.772 116.357 114.554 0.050 0.000 2.901 13 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 13 T C -0.622 174.084 174.700 0.009 0.000 1.084 13 T CA -0.521 61.592 62.100 0.021 0.000 1.008 13 T CB 1.545 70.413 68.868 0.000 0.000 1.170 13 T HN 0.747 nan 8.240 nan 0.000 0.509 14 S N 1.199 116.895 115.700 -0.007 0.000 2.617 14 S HA 0.524 4.994 4.470 -0.000 0.000 0.283 14 S C -0.107 174.472 174.600 -0.035 0.000 1.189 14 S CA -0.755 57.431 58.200 -0.023 0.000 1.036 14 S CB 1.383 64.572 63.200 -0.020 0.000 1.014 14 S HN 0.673 nan 8.310 nan 0.000 0.522 15 V N 2.334 122.221 119.914 -0.045 0.000 2.557 15 V HA 0.343 4.463 4.120 -0.000 0.000 0.301 15 V C 1.460 177.526 176.094 -0.046 0.000 1.026 15 V CA 1.849 64.121 62.300 -0.047 0.000 1.137 15 V CB -0.098 31.695 31.823 -0.050 0.000 0.917 15 V HN 1.314 nan 8.190 nan 0.000 0.484 16 G N 3.720 112.488 108.800 -0.053 0.000 2.213 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.226 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.226 16 G C -0.027 174.837 174.900 -0.059 0.000 0.992 16 G CA 0.030 45.097 45.100 -0.055 0.000 0.632 16 G HN 0.646 nan 8.290 nan 0.000 0.511 17 D N -0.071 120.294 120.400 -0.058 0.000 2.423 17 D HA 0.523 5.163 4.640 -0.000 0.000 0.255 17 D C 0.585 176.837 176.300 -0.081 0.000 1.174 17 D CA -0.279 53.687 54.000 -0.058 0.000 1.008 17 D CB 0.729 41.503 40.800 -0.043 0.000 1.101 17 D HN 0.330 nan 8.370 nan 0.000 0.516 18 R N 0.650 121.103 120.500 -0.078 0.000 2.393 18 R HA 0.568 4.908 4.340 -0.000 0.000 0.310 18 R C -1.637 174.608 176.300 -0.092 0.000 0.968 18 R CA -0.572 55.468 56.100 -0.099 0.000 0.867 18 R CB 1.174 31.421 30.300 -0.089 0.000 1.124 18 R HN 0.243 nan 8.270 nan 0.000 0.450 19 V N 2.591 122.434 119.914 -0.118 0.000 2.962 19 V HA 0.530 4.650 4.120 -0.000 0.000 0.313 19 V C -1.137 174.877 176.094 -0.133 0.000 1.099 19 V CA -0.435 61.802 62.300 -0.106 0.000 0.971 19 V CB 2.820 34.585 31.823 -0.096 0.000 1.028 19 V HN 0.940 nan 8.190 nan 0.000 0.430 20 S N 3.263 118.901 115.700 -0.103 0.000 2.532 20 S HA 0.712 5.182 4.470 -0.000 0.000 0.299 20 S C -0.949 173.597 174.600 -0.090 0.000 1.105 20 S CA -0.518 57.614 58.200 -0.114 0.000 1.018 20 S CB 1.820 64.975 63.200 -0.075 0.000 1.021 20 S HN 0.559 nan 8.310 nan 0.000 0.483 21 V N 3.120 122.955 119.914 -0.133 0.000 2.459 21 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 21 V C 0.130 176.270 176.094 0.077 0.000 1.029 21 V CA -0.610 61.670 62.300 -0.034 0.000 0.874 21 V CB 1.802 33.592 31.823 -0.055 0.000 0.985 21 V HN 0.969 nan 8.190 nan 0.000 0.438 22 T N 2.441 117.091 114.554 0.161 0.000 2.907 22 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 22 T C -0.489 174.409 174.700 0.331 0.000 1.004 22 T CA -0.481 61.751 62.100 0.219 0.000 1.063 22 T CB 1.451 70.397 68.868 0.129 0.000 0.992 22 T HN 0.764 nan 8.240 nan 0.000 0.483 23 c N 2.573 121.392 118.600 0.364 0.000 2.599 23 c HA 0.749 5.319 4.570 -0.000 0.000 0.354 23 c C -0.524 173.719 174.090 0.255 0.000 1.092 23 c CA -0.468 56.038 56.329 0.295 0.000 1.280 23 c CB -0.684 41.979 42.510 0.255 0.000 1.829 23 c HN 1.137 nan 8.230 nan 0.000 0.454 24 A N 4.391 127.312 122.820 0.168 0.000 2.303 24 A HA 0.861 5.181 4.320 -0.000 0.000 0.320 24 A C 0.036 177.692 177.584 0.119 0.000 1.192 24 A CA 0.034 52.153 52.037 0.137 0.000 0.821 24 A CB 0.977 20.028 19.000 0.085 0.000 1.188 24 A HN 1.762 nan 8.150 nan 0.000 0.492 25 A N 1.720 124.625 122.820 0.140 0.000 2.327 25 A HA 0.533 4.853 4.320 -0.000 0.000 0.283 25 A C 1.308 178.929 177.584 0.063 0.000 1.127 25 A CA 0.177 52.273 52.037 0.098 0.000 0.810 25 A CB 0.235 19.313 19.000 0.129 0.000 1.066 25 A HN 1.775 nan 8.150 nan 0.000 0.492 26 S N 1.130 116.855 115.700 0.042 0.000 2.481 26 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 26 S C 0.577 175.192 174.600 0.024 0.000 0.996 26 S CA 0.928 59.146 58.200 0.031 0.000 0.942 26 S CB -0.131 63.084 63.200 0.025 0.000 0.768 26 S HN 0.744 nan 8.310 nan 0.000 0.520 27 Q N 0.872 120.687 119.800 0.026 0.000 2.345 27 Q HA 0.432 4.772 4.340 -0.000 0.000 0.275 27 Q C -1.175 174.840 176.000 0.026 0.000 1.063 27 Q CA -0.765 55.048 55.803 0.018 0.000 0.819 27 Q CB 1.521 30.264 28.738 0.008 0.000 1.356 27 Q HN 0.284 nan 8.270 nan 0.000 0.418 28 N N 0.869 119.582 118.700 0.021 0.000 2.219 28 N HA -0.088 4.652 4.740 -0.000 0.000 0.263 28 N C -0.452 175.075 175.510 0.028 0.000 1.269 28 N CA 0.738 53.805 53.050 0.028 0.000 0.831 28 N CB 0.662 39.156 38.487 0.011 0.000 1.059 28 N HN 0.399 nan 8.380 nan 0.000 0.475 29 V N 2.391 122.347 119.914 0.070 0.000 3.432 29 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 29 V C 1.368 177.470 176.094 0.014 0.000 1.464 29 V CA 0.608 62.921 62.300 0.022 0.000 1.046 29 V CB -0.615 31.221 31.823 0.021 0.000 0.887 29 V HN 1.074 nan 8.190 nan 0.000 0.441 30 G N 2.129 110.975 108.800 0.078 0.000 2.536 30 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.280 30 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.280 30 G C 0.878 175.882 174.900 0.173 0.000 1.152 30 G CA 1.088 46.230 45.100 0.071 0.000 0.970 30 G HN 0.862 nan 8.290 nan 0.000 0.549 31 T N -2.229 112.370 114.554 0.075 0.000 3.040 31 T HA 0.271 4.621 4.350 -0.000 0.000 0.266 31 T C 0.739 175.384 174.700 -0.092 0.000 1.005 31 T CA 0.719 62.886 62.100 0.112 0.000 0.906 31 T CB 0.165 69.110 68.868 0.128 0.000 1.082 31 T HN 0.433 nan 8.240 nan 0.000 0.531 32 N N 2.474 120.992 118.700 -0.303 0.000 3.193 32 N HA 0.289 5.029 4.740 -0.000 0.000 0.312 32 N C -0.860 174.088 175.510 -0.937 0.000 1.261 32 N CA 0.101 52.677 53.050 -0.790 0.000 1.208 32 N CB 0.543 38.410 38.487 -1.034 0.000 1.471 32 N HN 0.316 nan 8.380 nan 0.000 0.548 33 V N 0.126 119.735 119.914 -0.509 0.000 2.680 33 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 33 V C -0.022 176.042 176.094 -0.051 0.000 1.052 33 V CA -0.969 61.056 62.300 -0.458 0.000 0.908 33 V CB 1.896 33.095 31.823 -1.040 0.000 1.001 33 V HN 0.385 nan 8.190 nan 0.000 0.431 34 A N 3.077 125.879 122.820 -0.029 0.000 2.423 34 A HA 0.929 5.249 4.320 -0.000 0.000 0.304 34 A C -2.020 175.466 177.584 -0.163 0.000 1.104 34 A CA -0.593 51.477 52.037 0.056 0.000 0.757 34 A CB 1.389 20.481 19.000 0.152 0.000 1.313 34 A HN 0.786 nan 8.150 nan 0.000 0.423 35 W N -0.217 121.081 121.300 -0.004 0.000 2.785 35 W HA 0.673 5.333 4.660 -0.000 0.000 0.333 35 W C -1.188 175.285 176.519 -0.076 0.000 1.062 35 W CA 0.017 57.422 57.345 0.100 0.000 1.233 35 W CB 1.614 31.151 29.460 0.128 0.000 1.413 35 W HN 0.634 nan 8.180 nan 0.000 0.489 36 Y N 1.008 121.619 120.300 0.518 0.000 2.562 36 Y HA 0.445 4.995 4.550 -0.000 0.000 0.343 36 Y C -0.148 175.951 175.900 0.332 0.000 1.025 36 Y CA -1.317 56.999 58.100 0.361 0.000 1.082 36 Y CB 2.313 40.957 38.460 0.306 0.000 1.264 36 Y HN 0.288 nan 8.280 nan 0.000 0.478 37 Q N 2.412 122.376 119.800 0.273 0.000 2.310 37 Q HA 0.315 4.655 4.340 -0.000 0.000 0.270 37 Q C -1.649 174.340 176.000 -0.019 0.000 1.025 37 Q CA -0.844 54.913 55.803 -0.078 0.000 0.772 37 Q CB 1.824 30.466 28.738 -0.161 0.000 1.253 37 Q HN 0.788 nan 8.270 nan 0.000 0.450 38 Q N 4.086 123.857 119.800 -0.047 0.000 2.394 38 Q HA 0.327 4.667 4.340 -0.000 0.000 0.259 38 Q C -1.228 174.742 176.000 -0.050 0.000 1.021 38 Q CA -0.411 55.406 55.803 0.025 0.000 0.805 38 Q CB 1.133 29.981 28.738 0.183 0.000 1.226 38 Q HN 0.477 nan 8.270 nan 0.000 0.476 39 K N 3.856 124.230 120.400 -0.043 0.000 2.154 39 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 39 K C -2.382 174.214 176.600 -0.007 0.000 1.008 39 K CA -1.871 54.397 56.287 -0.031 0.000 0.937 39 K CB 0.673 33.162 32.500 -0.017 0.000 1.002 39 K HN 0.428 nan 8.250 nan 0.000 0.469 40 P HA -0.071 nan 4.420 nan 0.000 0.261 40 P C 0.394 177.697 177.300 0.006 0.000 1.183 40 P CA 0.932 64.038 63.100 0.010 0.000 0.761 40 P CB 0.388 32.094 31.700 0.010 0.000 0.785 41 G N 1.932 110.736 108.800 0.007 0.000 2.179 41 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 41 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 41 G C 0.035 174.930 174.900 -0.007 0.000 0.977 41 G CA -0.161 44.940 45.100 0.000 0.000 0.641 41 G HN 0.581 nan 8.290 nan 0.000 0.533 42 Q N 0.129 119.924 119.800 -0.008 0.000 2.351 42 Q HA 0.532 4.872 4.340 -0.000 0.000 0.273 42 Q C -2.610 173.377 176.000 -0.022 0.000 1.077 42 Q CA -2.145 53.649 55.803 -0.014 0.000 0.843 42 Q CB 2.008 30.740 28.738 -0.010 0.000 1.367 42 Q HN 0.135 nan 8.270 nan 0.000 0.449 43 P HA 0.095 nan 4.420 nan 0.000 0.269 43 P C -2.483 174.795 177.300 -0.035 0.000 1.215 43 P CA -0.980 62.090 63.100 -0.050 0.000 0.780 43 P CB -0.250 31.421 31.700 -0.048 0.000 0.898 44 P HA 0.085 nan 4.420 nan 0.000 0.267 44 P C -0.573 176.774 177.300 0.078 0.000 1.200 44 P CA 0.244 63.343 63.100 -0.001 0.000 0.772 44 P CB 0.334 31.937 31.700 -0.161 0.000 0.855 45 K N 1.872 122.365 120.400 0.155 0.000 2.345 45 K HA 0.682 5.002 4.320 -0.000 0.000 0.255 45 K C -0.972 175.725 176.600 0.162 0.000 0.934 45 K CA -0.888 55.469 56.287 0.116 0.000 0.801 45 K CB 1.299 33.813 32.500 0.023 0.000 1.137 45 K HN 0.409 nan 8.250 nan 0.000 0.424 46 A N 5.443 128.275 122.820 0.019 0.000 2.451 46 A HA 0.253 4.573 4.320 -0.000 0.000 0.266 46 A C 0.491 177.988 177.584 -0.145 0.000 1.119 46 A CA -0.388 51.459 52.037 -0.317 0.000 0.786 46 A CB -0.136 18.522 19.000 -0.570 0.000 1.061 46 A HN 0.914 nan 8.150 nan 0.000 0.503 47 L N 2.355 123.556 121.223 -0.036 0.000 2.262 47 L HA 0.316 4.656 4.340 -0.000 0.000 0.197 47 L C 0.175 177.210 176.870 0.275 0.000 1.073 47 L CA 0.771 55.663 54.840 0.086 0.000 0.800 47 L CB -0.085 41.964 42.059 -0.016 0.000 0.987 47 L HN 0.594 nan 8.230 nan 0.000 0.470 48 I N -1.195 119.535 120.570 0.267 0.000 2.730 48 I HA 0.272 4.442 4.170 -0.000 0.000 0.298 48 I C -1.180 175.097 176.117 0.266 0.000 1.089 48 I CA -0.754 60.672 61.300 0.209 0.000 1.041 48 I CB 2.416 40.550 38.000 0.224 0.000 1.235 48 I HN -0.045 nan 8.210 nan 0.000 0.423 49 Y N 2.074 122.427 120.300 0.088 0.000 2.576 49 Y HA 0.637 5.187 4.550 -0.000 0.000 0.346 49 Y C 0.520 176.537 175.900 0.195 0.000 1.018 49 Y CA -1.710 56.456 58.100 0.111 0.000 1.050 49 Y CB 1.428 39.843 38.460 -0.075 0.000 1.280 49 Y HN 0.530 nan 8.280 nan 0.000 0.474 50 S N 1.395 117.342 115.700 0.411 0.000 3.682 50 S HA -0.282 4.188 4.470 -0.000 0.000 0.354 50 S C 0.777 175.512 174.600 0.224 0.000 1.034 50 S CA 1.560 59.935 58.200 0.293 0.000 1.084 50 S CB -1.733 61.644 63.200 0.296 0.000 0.903 50 S HN 1.396 nan 8.310 nan 0.000 0.470 51 T N -1.118 113.538 114.554 0.169 0.000 12.788 51 T HA -0.314 4.036 4.350 -0.000 0.000 0.415 51 T C 0.871 175.692 174.700 0.203 0.000 1.469 51 T CA 2.631 64.860 62.100 0.215 0.000 2.411 51 T CB -1.812 67.226 68.868 0.285 0.000 2.796 51 T HN 1.665 nan 8.240 nan 0.000 0.707 52 S N -0.521 115.224 115.700 0.076 0.000 2.787 52 S HA 0.412 4.882 4.470 -0.000 0.000 0.255 52 S C -0.118 174.313 174.600 -0.282 0.000 1.051 52 S CA -0.625 57.522 58.200 -0.088 0.000 1.124 52 S CB 0.310 63.419 63.200 -0.153 0.000 1.104 52 S HN 0.571 nan 8.310 nan 0.000 0.623 53 Y N 2.698 122.781 120.300 -0.361 0.000 2.308 53 Y HA 0.554 5.104 4.550 -0.000 0.000 0.329 53 Y C 0.907 176.427 175.900 -0.633 0.000 1.111 53 Y CA -0.768 56.957 58.100 -0.625 0.000 1.179 53 Y CB 0.816 38.571 38.460 -1.175 0.000 1.201 53 Y HN -0.028 nan 8.280 nan 0.000 0.483 54 R N 2.565 122.940 120.500 -0.208 0.000 2.368 54 R HA 0.285 4.625 4.340 -0.000 0.000 0.302 54 R C -1.086 175.234 176.300 0.034 0.000 1.002 54 R CA -0.899 55.172 56.100 -0.048 0.000 0.929 54 R CB 0.953 31.275 30.300 0.036 0.000 1.073 54 R HN 0.615 nan 8.270 nan 0.000 0.464 55 Y N 0.537 120.950 120.300 0.187 0.000 2.385 55 Y HA -0.039 4.511 4.550 -0.000 0.000 0.346 55 Y C 1.143 177.122 175.900 0.131 0.000 1.270 55 Y CA 0.610 58.839 58.100 0.215 0.000 1.472 55 Y CB 0.642 39.191 38.460 0.147 0.000 1.354 55 Y HN 0.539 nan 8.280 nan 0.000 0.611 56 S N 0.663 116.537 115.700 0.290 0.000 2.563 56 S HA 0.246 4.716 4.470 -0.000 0.000 0.284 56 S C 1.025 175.714 174.600 0.147 0.000 1.331 56 S CA 0.378 58.683 58.200 0.175 0.000 1.047 56 S CB 0.030 63.313 63.200 0.140 0.000 0.859 56 S HN 1.140 nan 8.310 nan 0.000 0.514 57 G N 0.728 109.594 108.800 0.109 0.000 2.203 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.263 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.263 57 G C -0.012 174.947 174.900 0.099 0.000 1.012 57 G CA 0.228 45.383 45.100 0.091 0.000 0.749 57 G HN 0.672 nan 8.290 nan 0.000 0.512 58 V N 1.336 121.322 119.914 0.120 0.000 2.427 58 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 58 V C -1.363 174.832 176.094 0.168 0.000 1.034 58 V CA -1.614 60.761 62.300 0.125 0.000 0.893 58 V CB 1.676 33.569 31.823 0.118 0.000 0.982 58 V HN 0.153 nan 8.190 nan 0.000 0.452 59 P HA 0.125 nan 4.420 nan 0.000 0.269 59 P C -0.008 177.420 177.300 0.213 0.000 1.209 59 P CA -0.220 63.021 63.100 0.236 0.000 0.776 59 P CB 0.448 32.335 31.700 0.311 0.000 0.876 60 D N 1.725 122.184 120.400 0.098 0.000 2.371 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.221 60 D C 1.169 177.468 176.300 -0.002 0.000 0.986 60 D CA 0.613 54.642 54.000 0.050 0.000 0.899 60 D CB -0.547 40.263 40.800 0.016 0.000 0.902 60 D HN 0.462 nan 8.370 nan 0.000 0.530 61 R N -0.608 119.860 120.500 -0.054 0.000 2.323 61 R HA 0.130 4.470 4.340 -0.000 0.000 0.198 61 R C -0.313 175.782 176.300 -0.341 0.000 0.988 61 R CA 0.039 56.013 56.100 -0.210 0.000 1.041 61 R CB -0.512 29.619 30.300 -0.282 0.000 0.926 61 R HN 0.002 nan 8.270 nan 0.000 0.476 62 F N 1.708 121.625 119.950 -0.056 0.000 2.385 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.360 62 F C 0.277 176.016 175.800 -0.101 0.000 1.122 62 F CA -0.440 57.510 58.000 -0.083 0.000 1.090 62 F CB 1.939 40.920 39.000 -0.031 0.000 1.150 62 F HN -0.050 nan 8.300 nan 0.000 0.472 63 T N 1.287 115.844 114.554 0.004 0.000 2.921 63 T HA 0.781 5.131 4.350 -0.000 0.000 0.297 63 T C -0.408 174.223 174.700 -0.114 0.000 1.013 63 T CA -0.672 61.397 62.100 -0.053 0.000 0.990 63 T CB 1.413 70.237 68.868 -0.073 0.000 1.023 63 T HN 0.764 nan 8.240 nan 0.000 0.447 64 G N 1.703 110.455 108.800 -0.081 0.000 2.454 64 G HA2 0.739 4.699 3.960 -0.000 0.000 0.329 64 G HA3 0.739 4.699 3.960 -0.000 0.000 0.329 64 G C -0.561 174.366 174.900 0.045 0.000 1.177 64 G CA -0.444 44.625 45.100 -0.051 0.000 0.951 64 G HN 1.477 nan 8.290 nan 0.000 0.485 65 S N -1.098 114.683 115.700 0.136 0.000 2.672 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.271 65 S C -0.007 174.733 174.600 0.234 0.000 1.171 65 S CA 0.071 58.351 58.200 0.134 0.000 0.817 65 S CB 1.535 64.755 63.200 0.032 0.000 1.150 65 S HN 2.590 nan 8.310 nan 0.000 0.478 66 G N -0.185 108.666 108.800 0.085 0.000 2.373 66 G HA2 0.468 4.428 3.960 -0.000 0.000 0.634 66 G HA3 0.468 4.428 3.960 -0.000 0.000 0.634 66 G C -0.556 174.197 174.900 -0.244 0.000 1.267 66 G CA 0.283 45.286 45.100 -0.161 0.000 1.008 66 G HN 2.581 nan 8.290 nan 0.000 0.497 67 S N -1.692 113.574 115.700 -0.723 0.000 2.675 67 S HA 0.723 5.193 4.470 -0.000 0.000 0.297 67 S C 1.115 175.463 174.600 -0.419 0.000 1.035 67 S CA 0.796 58.780 58.200 -0.360 0.000 0.852 67 S CB 1.086 64.231 63.200 -0.093 0.000 1.051 67 S HN 3.240 nan 8.310 nan 0.000 0.451 68 G N 2.510 111.257 108.800 -0.087 0.000 4.766 68 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.314 68 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.314 68 G C 1.002 175.916 174.900 0.023 0.000 1.427 68 G CA 1.654 46.738 45.100 -0.026 0.000 1.024 68 G HN 2.375 nan 8.290 nan 0.000 0.754 69 T N -2.863 111.619 114.554 -0.120 0.000 2.969 69 T HA 0.389 4.739 4.350 -0.000 0.000 0.258 69 T C 0.025 174.685 174.700 -0.068 0.000 0.962 69 T CA 1.024 63.122 62.100 -0.005 0.000 0.903 69 T CB 0.835 69.702 68.868 -0.001 0.000 1.177 69 T HN 0.443 nan 8.240 nan 0.000 0.511 70 D N 0.862 121.048 120.400 -0.357 0.000 2.391 70 D HA 0.588 5.228 4.640 -0.000 0.000 0.245 70 D C -1.437 174.535 176.300 -0.547 0.000 1.069 70 D CA -0.205 53.637 54.000 -0.263 0.000 0.831 70 D CB 1.648 42.353 40.800 -0.158 0.000 1.204 70 D HN 0.219 nan 8.370 nan 0.000 0.503 71 F N 0.071 120.107 119.950 0.143 0.000 2.599 71 F HA 0.436 4.963 4.527 -0.000 0.000 0.311 71 F C 0.385 176.380 175.800 0.324 0.000 1.076 71 F CA -0.525 57.619 58.000 0.240 0.000 0.937 71 F CB 2.548 41.719 39.000 0.285 0.000 1.282 71 F HN -0.069 nan 8.300 nan 0.000 0.460 72 T N 2.659 117.496 114.554 0.471 0.000 2.952 72 T HA 0.533 4.883 4.350 -0.000 0.000 0.305 72 T C -1.884 172.715 174.700 -0.167 0.000 1.064 72 T CA -0.466 61.734 62.100 0.167 0.000 1.008 72 T CB 1.816 70.713 68.868 0.049 0.000 1.078 72 T HN 0.460 nan 8.240 nan 0.000 0.459 73 L N 3.274 124.126 121.223 -0.617 0.000 2.305 73 L HA 0.718 5.058 4.340 -0.000 0.000 0.284 73 L C -0.464 176.132 176.870 -0.458 0.000 1.013 73 L CA 0.171 54.477 54.840 -0.889 0.000 0.819 73 L CB 1.457 42.537 42.059 -1.632 0.000 1.227 73 L HN 0.608 nan 8.230 nan 0.000 0.417 74 T N 6.599 120.965 114.554 -0.313 0.000 2.797 74 T HA 0.601 4.951 4.350 -0.000 0.000 0.279 74 T C -0.191 174.364 174.700 -0.243 0.000 0.991 74 T CA -0.125 61.837 62.100 -0.230 0.000 0.979 74 T CB 0.839 69.608 68.868 -0.164 0.000 0.943 74 T HN 0.430 nan 8.240 nan 0.000 0.444 75 I N 2.557 122.961 120.570 -0.276 0.000 2.390 75 I HA 0.341 4.511 4.170 -0.000 0.000 0.283 75 I C 0.406 176.333 176.117 -0.315 0.000 1.016 75 I CA -0.574 60.490 61.300 -0.393 0.000 1.151 75 I CB 1.409 39.162 38.000 -0.411 0.000 1.293 75 I HN 0.477 nan 8.210 nan 0.000 0.458 76 S N 3.983 119.495 115.700 -0.314 0.000 2.672 76 S HA 0.230 4.700 4.470 -0.000 0.000 0.276 76 S C 0.765 175.234 174.600 -0.218 0.000 1.207 76 S CA -0.450 57.620 58.200 -0.217 0.000 1.002 76 S CB 0.857 63.955 63.200 -0.170 0.000 0.998 76 S HN 0.848 nan 8.310 nan 0.000 0.542 77 N N 0.587 119.197 118.700 -0.149 0.000 2.702 77 N HA -0.172 4.568 4.740 -0.000 0.000 0.255 77 N C -0.498 174.930 175.510 -0.138 0.000 0.983 77 N CA -0.419 52.557 53.050 -0.123 0.000 0.768 77 N CB -0.739 37.684 38.487 -0.108 0.000 0.918 77 N HN 0.315 nan 8.380 nan 0.000 0.540 78 V N 1.280 121.109 119.914 -0.143 0.000 2.678 78 V HA -0.118 4.002 4.120 -0.000 0.000 0.304 78 V C 0.864 176.911 176.094 -0.079 0.000 1.086 78 V CA 0.798 63.021 62.300 -0.128 0.000 1.246 78 V CB 0.417 32.185 31.823 -0.092 0.000 0.861 78 V HN 0.373 nan 8.190 nan 0.000 0.491 79 N N 2.535 121.201 118.700 -0.057 0.000 2.432 79 N HA 0.233 4.973 4.740 -0.000 0.000 0.292 79 N C 1.128 176.641 175.510 0.004 0.000 1.193 79 N CA 0.164 53.200 53.050 -0.024 0.000 0.878 79 N CB 1.944 40.423 38.487 -0.013 0.000 1.252 79 N HN 0.712 nan 8.380 nan 0.000 0.520 80 S N 0.176 115.873 115.700 -0.006 0.000 2.419 80 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 80 S C 1.165 175.777 174.600 0.019 0.000 1.016 80 S CA 0.915 59.110 58.200 -0.008 0.000 0.974 80 S CB -0.234 62.945 63.200 -0.036 0.000 0.786 80 S HN 0.667 nan 8.310 nan 0.000 0.492 81 E N 1.421 121.644 120.200 0.038 0.000 2.472 81 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 81 E C 0.353 177.023 176.600 0.117 0.000 1.046 81 E CA 0.806 57.243 56.400 0.062 0.000 0.871 81 E CB -0.480 29.260 29.700 0.066 0.000 0.806 81 E HN 0.554 nan 8.360 nan 0.000 0.533 82 D N 1.083 121.574 120.400 0.151 0.000 2.355 82 D HA 0.028 4.668 4.640 -0.000 0.000 0.218 82 D C 0.791 177.250 176.300 0.265 0.000 1.004 82 D CA -0.055 54.112 54.000 0.278 0.000 0.880 82 D CB -0.112 40.851 40.800 0.272 0.000 0.911 82 D HN 0.165 nan 8.370 nan 0.000 0.528 83 L N 0.903 122.213 121.223 0.145 0.000 2.660 83 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 83 L C -0.073 176.847 176.870 0.084 0.000 1.194 83 L CA 0.346 55.254 54.840 0.113 0.000 0.945 83 L CB -0.160 41.923 42.059 0.041 0.000 1.212 83 L HN 0.028 nan 8.230 nan 0.000 0.490 84 A N 3.919 126.790 122.820 0.085 0.000 2.410 84 A HA 0.539 4.859 4.320 -0.000 0.000 0.300 84 A C -1.481 176.022 177.584 -0.135 0.000 1.077 84 A CA -0.735 51.247 52.037 -0.091 0.000 0.610 84 A CB 0.597 19.423 19.000 -0.290 0.000 1.371 84 A HN 0.603 nan 8.150 nan 0.000 0.510 85 E N -0.214 119.838 120.200 -0.248 0.000 2.166 85 E HA 0.651 5.000 4.350 -0.000 0.000 0.275 85 E C -1.931 174.365 176.600 -0.507 0.000 0.941 85 E CA -0.103 56.139 56.400 -0.264 0.000 0.784 85 E CB 0.760 30.346 29.700 -0.191 0.000 1.115 85 E HN 0.417 nan 8.360 nan 0.000 0.399 86 Y N 3.549 123.723 120.300 -0.209 0.000 2.377 86 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 86 Y C -0.726 175.077 175.900 -0.162 0.000 1.011 86 Y CA -0.649 57.442 58.100 -0.015 0.000 1.093 86 Y CB 1.091 39.643 38.460 0.154 0.000 1.201 86 Y HN 0.405 nan 8.280 nan 0.000 0.455 87 F N 2.056 122.308 119.950 0.503 0.000 2.540 87 F HA 0.543 5.070 4.527 -0.000 0.000 0.317 87 F C -0.031 175.969 175.800 0.335 0.000 1.104 87 F CA -1.252 56.981 58.000 0.387 0.000 0.913 87 F CB 1.108 40.281 39.000 0.288 0.000 1.170 87 F HN 0.540 nan 8.300 nan 0.000 0.450 88 c N 1.695 120.354 118.600 0.099 0.000 2.382 88 c HA 0.817 5.387 4.570 -0.000 0.000 0.363 88 c C -0.424 173.573 174.090 -0.155 0.000 1.213 88 c CA -0.496 55.457 56.329 -0.626 0.000 2.363 88 c CB 1.254 43.056 42.510 -1.180 0.000 2.397 88 c HN 0.934 nan 8.230 nan 0.000 0.573 89 Q N 1.198 120.824 119.800 -0.289 0.000 2.377 89 Q HA 0.414 4.754 4.340 -0.000 0.000 0.279 89 Q C -1.784 174.058 176.000 -0.263 0.000 1.049 89 Q CA -0.211 55.434 55.803 -0.264 0.000 0.825 89 Q CB 2.131 30.730 28.738 -0.232 0.000 1.401 89 Q HN 0.935 nan 8.270 nan 0.000 0.404 90 Q N 2.968 122.611 119.800 -0.262 0.000 2.333 90 Q HA 0.224 4.564 4.340 -0.000 0.000 0.267 90 Q C -1.674 174.251 176.000 -0.126 0.000 1.012 90 Q CA -0.369 55.290 55.803 -0.240 0.000 0.824 90 Q CB 1.097 29.700 28.738 -0.224 0.000 1.290 90 Q HN 0.831 nan 8.270 nan 0.000 0.449 91 Y N 2.555 122.741 120.300 -0.191 0.000 2.696 91 Y HA 0.411 4.961 4.550 -0.000 0.000 0.255 91 Y C 0.379 176.164 175.900 -0.193 0.000 1.103 91 Y CA -0.766 57.233 58.100 -0.168 0.000 1.126 91 Y CB -0.182 38.213 38.460 -0.108 0.000 1.197 91 Y HN 0.528 nan 8.280 nan 0.000 0.574 92 N N 1.609 120.096 118.700 -0.355 0.000 2.148 92 N HA 0.038 4.778 4.740 -0.000 0.000 0.186 92 N C 0.092 175.442 175.510 -0.266 0.000 1.031 92 N CA 1.230 54.096 53.050 -0.306 0.000 0.848 92 N CB 0.385 38.724 38.487 -0.246 0.000 1.005 92 N HN 0.595 nan 8.380 nan 0.000 0.427 93 I N -0.697 119.735 120.570 -0.230 0.000 2.957 93 I HA 0.270 4.440 4.170 -0.000 0.000 0.310 93 I C -1.002 174.999 176.117 -0.192 0.000 1.063 93 I CA -1.022 60.143 61.300 -0.225 0.000 1.033 93 I CB 1.196 39.135 38.000 -0.102 0.000 1.230 93 I HN -0.064 nan 8.210 nan 0.000 0.447 94 Y N 4.529 124.822 120.300 -0.011 0.000 2.310 94 Y HA 0.462 5.012 4.550 -0.000 0.000 0.326 94 Y C -1.851 174.042 175.900 -0.012 0.000 1.151 94 Y CA -2.456 55.638 58.100 -0.009 0.000 1.195 94 Y CB 0.002 38.460 38.460 -0.003 0.000 1.210 94 Y HN 0.325 nan 8.280 nan 0.000 0.483 95 P HA 0.220 nan 4.420 nan 0.000 0.279 95 P C -0.847 176.549 177.300 0.160 0.000 1.252 95 P CA -0.433 62.794 63.100 0.212 0.000 0.811 95 P CB 1.251 33.003 31.700 0.087 0.000 1.035 96 V N 1.888 121.911 119.914 0.183 0.000 2.673 96 V HA 0.160 4.280 4.120 -0.000 0.000 0.303 96 V C 0.970 177.005 176.094 -0.100 0.000 1.046 96 V CA 0.672 62.978 62.300 0.011 0.000 1.126 96 V CB -0.007 31.813 31.823 -0.005 0.000 0.934 96 V HN 0.871 nan 8.190 nan 0.000 0.487 97 T N 2.440 116.870 114.554 -0.206 0.000 2.893 97 T HA 0.764 5.114 4.350 -0.000 0.000 0.291 97 T C -0.934 173.571 174.700 -0.325 0.000 1.028 97 T CA -0.610 61.397 62.100 -0.155 0.000 0.995 97 T CB 1.536 70.381 68.868 -0.038 0.000 1.051 97 T HN 0.161 nan 8.240 nan 0.000 0.470 98 F N 0.273 120.215 119.950 -0.014 0.000 2.523 98 F HA 0.697 5.224 4.527 -0.000 0.000 0.329 98 F C 1.227 177.056 175.800 0.048 0.000 1.061 98 F CA -0.654 57.346 58.000 -0.001 0.000 0.967 98 F CB 1.590 40.555 39.000 -0.058 0.000 1.218 98 F HN 0.976 nan 8.300 nan 0.000 0.480 99 G N -0.014 108.956 108.800 0.283 0.000 2.572 99 G HA2 0.372 4.332 3.960 -0.000 0.000 0.261 99 G HA3 0.372 4.332 3.960 -0.000 0.000 0.261 99 G C 0.983 176.066 174.900 0.305 0.000 1.197 99 G CA -0.260 44.973 45.100 0.221 0.000 0.870 99 G HN 0.950 nan 8.290 nan 0.000 0.548 100 G N -0.890 108.030 108.800 0.200 0.000 2.535 100 G HA2 0.419 4.379 3.960 -0.000 0.000 0.218 100 G HA3 0.419 4.379 3.960 -0.000 0.000 0.218 100 G C 1.053 176.060 174.900 0.178 0.000 1.122 100 G CA 1.039 46.246 45.100 0.179 0.000 0.769 100 G HN 2.028 nan 8.290 nan 0.000 0.549 101 G N -2.378 106.489 108.800 0.111 0.000 2.675 101 G HA2 0.166 4.126 3.960 -0.000 0.000 0.686 101 G HA3 0.166 4.126 3.960 -0.000 0.000 0.686 101 G C -0.611 174.198 174.900 -0.151 0.000 1.215 101 G CA -0.321 44.615 45.100 -0.273 0.000 0.777 101 G HN 0.597 nan 8.290 nan 0.000 0.638 102 T N 1.321 115.788 114.554 -0.146 0.000 2.841 102 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 102 T C 0.134 174.879 174.700 0.075 0.000 0.991 102 T CA -0.543 61.566 62.100 0.016 0.000 0.966 102 T CB 1.513 70.454 68.868 0.122 0.000 0.962 102 T HN 0.741 nan 8.240 nan 0.000 0.438 103 K N 3.556 124.039 120.400 0.138 0.000 2.248 103 K HA 0.504 4.824 4.320 -0.000 0.000 0.281 103 K C -0.750 176.004 176.600 0.257 0.000 1.054 103 K CA -0.747 55.675 56.287 0.224 0.000 0.903 103 K CB 0.427 33.151 32.500 0.373 0.000 1.077 103 K HN 0.316 nan 8.250 nan 0.000 0.474 104 L N 4.506 125.883 121.223 0.257 0.000 2.257 104 L HA 0.311 4.651 4.340 -0.000 0.000 0.290 104 L C -0.958 176.018 176.870 0.176 0.000 1.044 104 L CA 0.305 55.283 54.840 0.231 0.000 0.810 104 L CB 0.927 43.174 42.059 0.313 0.000 1.193 104 L HN 0.690 nan 8.230 nan 0.000 0.425 105 E N 5.317 125.606 120.200 0.148 0.000 2.204 105 E HA 0.460 4.810 4.350 -0.000 0.000 0.276 105 E C -0.909 175.752 176.600 0.102 0.000 0.974 105 E CA -0.709 55.767 56.400 0.126 0.000 0.815 105 E CB 1.971 31.750 29.700 0.132 0.000 1.119 105 E HN 0.428 nan 8.360 nan 0.000 0.393 106 I N 2.920 123.536 120.570 0.077 0.000 2.339 106 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 106 I C 0.137 176.257 176.117 0.005 0.000 0.994 106 I CA -0.581 60.731 61.300 0.021 0.000 1.191 106 I CB 1.040 39.020 38.000 -0.033 0.000 1.343 106 I HN 0.354 nan 8.210 nan 0.000 0.458 107 K N 7.083 127.487 120.400 0.007 0.000 2.218 107 K HA 0.467 4.786 4.320 -0.000 0.000 0.276 107 K C 0.146 176.616 176.600 -0.216 0.000 1.022 107 K CA -0.430 55.853 56.287 -0.007 0.000 0.946 107 K CB 1.663 34.202 32.500 0.066 0.000 1.000 107 K HN 0.661 nan 8.250 nan 0.000 0.468 108 R N -0.399 119.804 120.500 -0.496 0.000 2.810 108 R HA 0.290 4.630 4.340 -0.000 0.000 0.266 108 R C -0.826 175.310 176.300 -0.274 0.000 1.061 108 R CA -0.779 55.067 56.100 -0.423 0.000 0.943 108 R CB 0.717 30.701 30.300 -0.526 0.000 1.237 108 R HN 0.630 nan 8.270 nan 0.000 0.459 109 T N -0.563 113.917 114.554 -0.122 0.000 2.856 109 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 109 T C 0.970 175.757 174.700 0.144 0.000 1.062 109 T CA -0.407 61.709 62.100 0.025 0.000 1.083 109 T CB 0.674 69.555 68.868 0.022 0.000 0.984 109 T HN 0.554 nan 8.240 nan 0.000 0.542 110 V N -0.352 119.695 119.914 0.222 0.000 2.694 110 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 110 V C 0.419 176.664 176.094 0.253 0.000 1.054 110 V CA -0.595 61.888 62.300 0.304 0.000 1.161 110 V CB -1.051 30.900 31.823 0.212 0.000 0.916 110 V HN 1.320 nan 8.190 nan 0.000 0.490 111 A N 3.852 126.870 122.820 0.331 0.000 2.374 111 A HA 0.890 5.210 4.320 -0.000 0.000 0.305 111 A C 0.063 177.786 177.584 0.230 0.000 1.053 111 A CA -0.263 51.914 52.037 0.233 0.000 0.726 111 A CB 1.356 20.474 19.000 0.197 0.000 1.229 111 A HN 2.042 nan 8.150 nan 0.000 0.431 112 A N 3.823 126.726 122.820 0.139 0.000 2.388 112 A HA 0.731 5.051 4.320 -0.000 0.000 0.257 112 A C -2.344 175.224 177.584 -0.026 0.000 1.095 112 A CA -1.386 50.677 52.037 0.045 0.000 0.791 112 A CB -0.250 18.780 19.000 0.049 0.000 1.029 112 A HN 0.591 nan 8.150 nan 0.000 0.489 113 P HA 0.201 nan 4.420 nan 0.000 0.275 113 P C -0.533 176.703 177.300 -0.107 0.000 1.227 113 P CA -0.090 62.936 63.100 -0.123 0.000 0.781 113 P CB 0.960 32.390 31.700 -0.449 0.000 0.906 114 S N 1.262 116.935 115.700 -0.044 0.000 2.513 114 S HA 0.341 4.811 4.470 -0.000 0.000 0.276 114 S C 0.217 174.627 174.600 -0.316 0.000 1.254 114 S CA -0.576 57.512 58.200 -0.187 0.000 1.053 114 S CB 0.541 63.693 63.200 -0.079 0.000 0.958 114 S HN 0.214 nan 8.310 nan 0.000 0.491 115 V N 4.112 123.705 119.914 -0.535 0.000 2.513 115 V HA 0.616 4.736 4.120 -0.000 0.000 0.299 115 V C -0.853 174.782 176.094 -0.765 0.000 1.035 115 V CA -0.618 61.412 62.300 -0.449 0.000 0.889 115 V CB 0.649 32.296 31.823 -0.293 0.000 0.988 115 V HN 0.772 nan 8.190 nan 0.000 0.440 116 F N 3.872 123.765 119.950 -0.096 0.000 2.576 116 F HA 0.686 5.213 4.527 0.000 0.000 0.313 116 F C -0.265 175.354 175.800 -0.302 0.000 1.078 116 F CA -0.630 57.229 58.000 -0.235 0.000 0.921 116 F CB 2.015 40.838 39.000 -0.296 0.000 1.232 116 F HN 0.319 nan 8.300 nan 0.000 0.459 117 I N 2.161 122.597 120.570 -0.224 0.000 2.646 117 I HA 0.597 4.767 4.170 -0.000 0.000 0.299 117 I C -1.709 174.171 176.117 -0.393 0.000 1.036 117 I CA -0.771 60.468 61.300 -0.102 0.000 1.074 117 I CB 1.690 39.795 38.000 0.175 0.000 1.258 117 I HN 0.486 nan 8.210 nan 0.000 0.430 118 F N 6.748 126.801 119.950 0.171 0.000 2.518 118 F HA 0.530 5.057 4.527 -0.000 0.000 0.323 118 F C -2.305 173.430 175.800 -0.108 0.000 1.129 118 F CA -2.069 55.930 58.000 -0.003 0.000 0.920 118 F CB 1.453 40.463 39.000 0.017 0.000 1.160 118 F HN 0.239 nan 8.300 nan 0.000 0.440 119 P HA 0.209 nan 4.420 nan 0.000 0.274 119 P C -2.590 174.611 177.300 -0.166 0.000 1.246 119 P CA -1.429 61.420 63.100 -0.417 0.000 0.795 119 P CB -0.071 31.199 31.700 -0.716 0.000 1.006 120 P HA 0.032 nan 4.420 nan 0.000 0.271 120 P C -0.117 177.072 177.300 -0.184 0.000 1.216 120 P CA 0.084 63.030 63.100 -0.257 0.000 0.771 120 P CB 0.179 31.577 31.700 -0.504 0.000 0.864 121 S N 1.682 117.303 115.700 -0.132 0.000 2.584 121 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 121 S C 1.541 176.090 174.600 -0.084 0.000 1.346 121 S CA -0.013 58.131 58.200 -0.093 0.000 1.018 121 S CB 0.554 63.706 63.200 -0.080 0.000 0.899 121 S HN 0.530 nan 8.310 nan 0.000 0.542 122 A N 1.592 124.380 122.820 -0.053 0.000 1.972 122 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 122 A C 2.102 179.664 177.584 -0.038 0.000 1.169 122 A CA 1.454 53.471 52.037 -0.034 0.000 0.635 122 A CB -0.984 18.007 19.000 -0.015 0.000 0.810 122 A HN 0.980 nan 8.150 nan 0.000 0.446 123 E N -0.292 119.883 120.200 -0.042 0.000 2.077 123 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 123 E C 2.146 178.717 176.600 -0.047 0.000 0.989 123 E CA 1.350 57.726 56.400 -0.040 0.000 0.800 123 E CB -0.383 29.293 29.700 -0.040 0.000 0.746 123 E HN 0.865 nan 8.360 nan 0.000 0.452 124 Q N 1.317 121.079 119.800 -0.065 0.000 2.079 124 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 124 Q C 2.338 178.294 176.000 -0.073 0.000 0.974 124 Q CA 0.863 56.622 55.803 -0.074 0.000 0.840 124 Q CB -0.058 28.620 28.738 -0.099 0.000 0.898 124 Q HN 0.298 nan 8.270 nan 0.000 0.430 125 L N 0.527 121.701 121.223 -0.082 0.000 2.187 125 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 125 L C 2.423 179.276 176.870 -0.028 0.000 1.100 125 L CA 0.974 55.776 54.840 -0.063 0.000 0.765 125 L CB -0.482 41.548 42.059 -0.049 0.000 0.904 125 L HN 0.326 nan 8.230 nan 0.000 0.437 126 A N -0.875 121.930 122.820 -0.025 0.000 2.168 126 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 126 A C 2.397 179.971 177.584 -0.017 0.000 1.152 126 A CA 1.329 53.357 52.037 -0.014 0.000 0.716 126 A CB -0.361 18.631 19.000 -0.013 0.000 0.794 126 A HN 0.455 nan 8.150 nan 0.000 0.465 127 S N -1.941 113.743 115.700 -0.027 0.000 2.548 127 S HA 0.372 4.842 4.470 -0.000 0.000 0.215 127 S C 1.387 175.973 174.600 -0.024 0.000 0.976 127 S CA 1.212 59.397 58.200 -0.026 0.000 0.908 127 S CB -0.087 63.093 63.200 -0.033 0.000 0.781 127 S HN 1.767 nan 8.310 nan 0.000 0.519 128 G N 0.095 108.881 108.800 -0.023 0.000 2.195 128 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.224 128 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.224 128 G C 0.226 175.112 174.900 -0.023 0.000 0.990 128 G CA 0.346 45.437 45.100 -0.016 0.000 0.639 128 G HN 1.219 nan 8.290 nan 0.000 0.514 129 T N -1.366 113.162 114.554 -0.043 0.000 2.887 129 T HA 0.900 5.250 4.350 -0.000 0.000 0.292 129 T C -0.748 173.887 174.700 -0.107 0.000 1.087 129 T CA 0.550 62.615 62.100 -0.058 0.000 1.009 129 T CB 1.934 70.771 68.868 -0.052 0.000 1.203 129 T HN 1.875 nan 8.240 nan 0.000 0.518 130 A N 1.695 124.430 122.820 -0.140 0.000 2.408 130 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 130 A C -0.531 176.917 177.584 -0.228 0.000 1.040 130 A CA -0.668 51.208 52.037 -0.268 0.000 0.707 130 A CB 1.670 20.382 19.000 -0.481 0.000 1.235 130 A HN 0.722 nan 8.150 nan 0.000 0.418 131 S N 1.149 116.720 115.700 -0.214 0.000 2.530 131 S HA 0.543 5.013 4.470 -0.000 0.000 0.322 131 S C -0.290 174.233 174.600 -0.129 0.000 1.085 131 S CA -0.427 57.681 58.200 -0.152 0.000 1.096 131 S CB 1.210 64.350 63.200 -0.100 0.000 0.988 131 S HN 0.676 nan 8.310 nan 0.000 0.466 132 V N 4.129 123.969 119.914 -0.124 0.000 2.407 132 V HA 0.521 4.641 4.120 -0.000 0.000 0.278 132 V C -0.087 176.082 176.094 0.125 0.000 1.037 132 V CA -0.657 61.652 62.300 0.015 0.000 0.900 132 V CB 1.316 33.151 31.823 0.022 0.000 0.983 132 V HN 0.596 nan 8.190 nan 0.000 0.459 133 V N 3.806 123.934 119.914 0.355 0.000 2.555 133 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 133 V C -0.253 176.227 176.094 0.644 0.000 1.038 133 V CA -0.479 62.098 62.300 0.462 0.000 0.887 133 V CB 1.886 33.909 31.823 0.333 0.000 0.991 133 V HN 1.041 nan 8.190 nan 0.000 0.434 134 c N 7.052 126.017 118.600 0.609 0.000 2.301 134 c HA 0.752 5.322 4.570 -0.000 0.000 0.323 134 c C -0.597 173.672 174.090 0.298 0.000 1.265 134 c CA -0.650 55.900 56.329 0.367 0.000 1.503 134 c CB 0.186 42.737 42.510 0.068 0.000 2.195 134 c HN 0.832 nan 8.230 nan 0.000 0.477 135 L N 7.152 128.569 121.223 0.324 0.000 2.282 135 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 135 L C -1.115 175.904 176.870 0.248 0.000 1.033 135 L CA -0.035 55.013 54.840 0.347 0.000 0.807 135 L CB 1.136 43.504 42.059 0.515 0.000 1.209 135 L HN 0.595 nan 8.230 nan 0.000 0.423 136 L N 5.968 127.305 121.223 0.189 0.000 2.280 136 L HA 0.502 4.842 4.340 -0.000 0.000 0.287 136 L C 0.000 177.061 176.870 0.318 0.000 1.023 136 L CA 0.101 55.000 54.840 0.098 0.000 0.819 136 L CB 1.026 42.983 42.059 -0.170 0.000 1.212 136 L HN 0.652 nan 8.230 nan 0.000 0.420 137 N N 3.280 122.168 118.700 0.314 0.000 2.372 137 N HA 0.236 4.976 4.740 -0.000 0.000 0.291 137 N C -0.804 174.900 175.510 0.323 0.000 1.024 137 N CA -0.455 52.805 53.050 0.350 0.000 0.873 137 N CB 0.991 39.706 38.487 0.379 0.000 1.206 137 N HN 0.548 nan 8.380 nan 0.000 0.486 138 N N 2.015 120.867 118.700 0.253 0.000 2.671 138 N HA -0.211 4.529 4.740 -0.000 0.000 0.261 138 N C -1.189 174.439 175.510 0.196 0.000 1.053 138 N CA 0.973 54.110 53.050 0.144 0.000 0.732 138 N CB -1.607 36.947 38.487 0.113 0.000 0.887 138 N HN 0.464 nan 8.380 nan 0.000 0.546 139 F N -1.498 118.502 119.950 0.084 0.000 2.618 139 F HA 0.870 5.397 4.527 0.000 0.000 0.332 139 F C -0.380 175.595 175.800 0.291 0.000 1.061 139 F CA -1.475 56.551 58.000 0.043 0.000 0.974 139 F CB 1.347 40.181 39.000 -0.278 0.000 1.310 139 F HN 0.045 nan 8.300 nan 0.000 0.491 140 Y N 1.325 121.822 120.300 0.329 0.000 2.521 140 Y HA 0.489 5.039 4.550 0.000 0.000 0.328 140 Y C -2.987 173.192 175.900 0.464 0.000 1.151 140 Y CA -2.010 56.296 58.100 0.343 0.000 1.054 140 Y CB 2.269 40.849 38.460 0.199 0.000 1.338 140 Y HN 0.532 nan 8.280 nan 0.000 0.453 141 P HA 0.238 nan 4.420 nan 0.000 0.297 141 P C 0.134 177.309 177.300 -0.209 0.000 1.303 141 P CA -0.032 62.584 63.100 -0.806 0.000 0.753 141 P CB 1.099 32.367 31.700 -0.721 0.000 1.281 142 R N -0.413 119.753 120.500 -0.557 0.000 2.081 142 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 142 R C 0.238 176.503 176.300 -0.058 0.000 1.131 142 R CA 1.208 56.922 56.100 -0.643 0.000 0.960 142 R CB -0.519 29.209 30.300 -0.954 0.000 0.856 142 R HN 0.471 nan 8.270 nan 0.000 0.436 143 E N 0.033 120.181 120.200 -0.087 0.000 2.465 143 E HA 0.182 4.532 4.350 -0.000 0.000 0.260 143 E C -1.058 175.584 176.600 0.069 0.000 0.980 143 E CA 0.801 57.183 56.400 -0.030 0.000 0.927 143 E CB 1.252 30.893 29.700 -0.097 0.000 0.934 143 E HN 0.409 nan 8.360 nan 0.000 0.459 144 A N 2.025 124.869 122.820 0.040 0.000 2.555 144 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 144 A C -1.260 176.298 177.584 -0.044 0.000 1.060 144 A CA -0.349 51.687 52.037 -0.003 0.000 0.710 144 A CB 1.413 20.333 19.000 -0.133 0.000 1.282 144 A HN 0.577 nan 8.150 nan 0.000 0.399 145 A N 1.252 124.034 122.820 -0.063 0.000 2.276 145 A HA 0.687 5.007 4.320 -0.000 0.000 0.316 145 A C -0.680 176.846 177.584 -0.096 0.000 1.229 145 A CA -0.438 51.562 52.037 -0.061 0.000 0.851 145 A CB 0.717 19.685 19.000 -0.053 0.000 1.165 145 A HN 1.434 nan 8.150 nan 0.000 0.513 146 V N 3.960 123.821 119.914 -0.088 0.000 2.407 146 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 146 V C -0.222 175.777 176.094 -0.158 0.000 1.018 146 V CA -0.307 61.896 62.300 -0.163 0.000 0.842 146 V CB 1.204 32.931 31.823 -0.159 0.000 0.996 146 V HN 0.985 nan 8.190 nan 0.000 0.426 147 Q N 3.454 123.128 119.800 -0.210 0.000 2.316 147 Q HA 0.421 4.761 4.340 -0.000 0.000 0.264 147 Q C -1.440 174.442 176.000 -0.197 0.000 0.987 147 Q CA -0.454 55.278 55.803 -0.119 0.000 0.852 147 Q CB 2.492 31.191 28.738 -0.065 0.000 1.287 147 Q HN 0.703 nan 8.270 nan 0.000 0.448 148 W N 2.570 123.882 121.300 0.020 0.000 2.390 148 W HA 0.382 5.041 4.660 -0.001 0.000 0.312 148 W C 0.016 176.539 176.519 0.005 0.000 1.123 148 W CA -0.419 56.944 57.345 0.030 0.000 1.202 148 W CB 1.132 30.626 29.460 0.058 0.000 1.251 148 W HN 0.188 nan 8.180 nan 0.000 0.511 149 K N 2.648 123.191 120.400 0.239 0.000 2.397 149 K HA 0.584 4.904 4.320 -0.000 0.000 0.253 149 K C -1.404 175.224 176.600 0.047 0.000 0.932 149 K CA -1.030 55.317 56.287 0.100 0.000 0.795 149 K CB 2.528 35.037 32.500 0.016 0.000 1.159 149 K HN 0.136 nan 8.250 nan 0.000 0.424 150 V N 3.380 123.272 119.914 -0.037 0.000 2.349 150 V HA 0.120 4.240 4.120 -0.000 0.000 0.284 150 V C -0.229 175.718 176.094 -0.246 0.000 1.014 150 V CA -0.531 61.640 62.300 -0.215 0.000 0.826 150 V CB 1.083 32.798 31.823 -0.179 0.000 1.009 150 V HN 0.894 nan 8.190 nan 0.000 0.431 151 D N 4.205 124.420 120.400 -0.309 0.000 2.870 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.228 151 D C 1.054 177.239 176.300 -0.192 0.000 1.147 151 D CA 1.431 55.256 54.000 -0.291 0.000 0.757 151 D CB -0.757 39.760 40.800 -0.472 0.000 1.091 151 D HN 0.974 nan 8.370 nan 0.000 0.429 152 N N -2.109 116.510 118.700 -0.134 0.000 2.962 152 N HA -0.230 4.510 4.740 -0.000 0.000 0.206 152 N C -0.187 175.285 175.510 -0.064 0.000 0.907 152 N CA 1.651 54.648 53.050 -0.088 0.000 1.029 152 N CB -1.147 37.288 38.487 -0.086 0.000 1.009 152 N HN 0.535 nan 8.380 nan 0.000 0.587 153 A N 0.875 123.654 122.820 -0.070 0.000 2.302 153 A HA 0.539 4.859 4.320 -0.000 0.000 0.295 153 A C 0.312 177.901 177.584 0.008 0.000 1.235 153 A CA -0.306 51.712 52.037 -0.030 0.000 0.876 153 A CB 0.211 19.194 19.000 -0.027 0.000 1.133 153 A HN 0.523 nan 8.150 nan 0.000 0.533 154 L N 2.915 124.148 121.223 0.018 0.000 2.513 154 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 154 L C 0.235 177.146 176.870 0.068 0.000 1.187 154 L CA 0.622 55.490 54.840 0.046 0.000 0.895 154 L CB 0.252 42.329 42.059 0.031 0.000 1.147 154 L HN 0.675 nan 8.230 nan 0.000 0.483 155 Q N 3.284 123.154 119.800 0.117 0.000 2.260 155 Q HA 0.532 4.872 4.340 -0.000 0.000 0.238 155 Q C -0.473 175.592 176.000 0.108 0.000 0.948 155 Q CA -0.167 55.705 55.803 0.116 0.000 0.895 155 Q CB 1.615 30.445 28.738 0.154 0.000 1.218 155 Q HN 0.762 nan 8.270 nan 0.000 0.470 156 S N -1.361 114.384 115.700 0.075 0.000 2.543 156 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 156 S C 0.199 174.825 174.600 0.044 0.000 1.152 156 S CA 0.404 58.643 58.200 0.065 0.000 0.910 156 S CB 0.966 64.196 63.200 0.049 0.000 1.105 156 S HN 0.951 nan 8.310 nan 0.000 0.465 157 G N 3.645 112.472 108.800 0.046 0.000 2.168 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 157 G C 0.135 175.044 174.900 0.016 0.000 0.977 157 G CA 0.753 45.871 45.100 0.030 0.000 0.659 157 G HN 1.506 nan 8.290 nan 0.000 0.533 158 N N -0.276 118.429 118.700 0.007 0.000 2.291 158 N HA 0.384 5.124 4.740 -0.000 0.000 0.244 158 N C 0.129 175.599 175.510 -0.066 0.000 1.216 158 N CA 0.544 53.576 53.050 -0.030 0.000 0.879 158 N CB 0.326 38.787 38.487 -0.044 0.000 1.167 158 N HN 0.957 nan 8.380 nan 0.000 0.515 159 S N -0.499 115.194 115.700 -0.013 0.000 2.564 159 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 159 S C -1.140 173.503 174.600 0.072 0.000 1.124 159 S CA -0.801 57.404 58.200 0.008 0.000 0.869 159 S CB 2.232 65.483 63.200 0.085 0.000 1.105 159 S HN 0.343 nan 8.310 nan 0.000 0.472 160 Q N 0.773 120.626 119.800 0.088 0.000 2.456 160 Q HA 0.722 5.062 4.340 -0.000 0.000 0.283 160 Q C -1.488 174.588 176.000 0.127 0.000 1.084 160 Q CA -0.951 54.908 55.803 0.093 0.000 0.801 160 Q CB 2.028 30.802 28.738 0.060 0.000 1.434 160 Q HN 0.732 nan 8.270 nan 0.000 0.419 161 E N 0.466 120.734 120.200 0.114 0.000 2.227 161 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 161 E C -1.533 175.129 176.600 0.104 0.000 0.907 161 E CA -0.701 55.775 56.400 0.126 0.000 0.786 161 E CB 2.431 32.203 29.700 0.119 0.000 1.191 161 E HN 0.508 nan 8.360 nan 0.000 0.411 162 S N 1.431 117.200 115.700 0.115 0.000 2.521 162 S HA 0.568 5.038 4.470 -0.000 0.000 0.295 162 S C -1.231 173.443 174.600 0.123 0.000 1.098 162 S CA -0.645 57.616 58.200 0.102 0.000 0.999 162 S CB 1.008 64.261 63.200 0.089 0.000 1.034 162 S HN 0.247 nan 8.310 nan 0.000 0.483 163 V N 3.255 123.236 119.914 0.112 0.000 2.555 163 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 163 V C 0.848 177.020 176.094 0.131 0.000 1.038 163 V CA -0.836 61.546 62.300 0.137 0.000 0.887 163 V CB 1.588 33.477 31.823 0.111 0.000 0.991 163 V HN 0.869 nan 8.190 nan 0.000 0.434 164 T N 2.626 117.269 114.554 0.148 0.000 2.766 164 T HA 0.196 4.546 4.350 -0.000 0.000 0.295 164 T C 0.197 174.984 174.700 0.144 0.000 1.024 164 T CA -0.257 61.912 62.100 0.115 0.000 1.018 164 T CB 0.450 69.369 68.868 0.085 0.000 1.002 164 T HN 0.782 nan 8.240 nan 0.000 0.532 165 E N 1.475 121.720 120.200 0.076 0.000 2.349 165 E HA 0.125 4.475 4.350 -0.000 0.000 0.262 165 E C 0.062 176.607 176.600 -0.092 0.000 1.088 165 E CA -0.399 56.035 56.400 0.056 0.000 0.899 165 E CB 0.548 30.268 29.700 0.033 0.000 1.044 165 E HN 0.560 nan 8.360 nan 0.000 0.420 166 Q N 1.630 121.284 119.800 -0.243 0.000 2.269 166 Q HA -0.101 4.239 4.340 -0.000 0.000 0.300 166 Q C -0.096 175.754 176.000 -0.249 0.000 1.070 166 Q CA 0.561 56.066 55.803 -0.497 0.000 0.957 166 Q CB 0.371 28.851 28.738 -0.429 0.000 1.131 166 Q HN 0.365 nan 8.270 nan 0.000 0.377 167 D N 1.279 121.529 120.400 -0.249 0.000 2.488 167 D HA -0.078 4.562 4.640 -0.000 0.000 0.238 167 D C 0.647 176.885 176.300 -0.103 0.000 1.138 167 D CA 0.250 54.169 54.000 -0.135 0.000 0.873 167 D CB 1.232 41.963 40.800 -0.115 0.000 1.183 167 D HN 0.537 nan 8.370 nan 0.000 0.458 168 S N 2.596 118.260 115.700 -0.060 0.000 2.402 168 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 168 S C 1.623 176.203 174.600 -0.033 0.000 1.021 168 S CA 1.410 59.589 58.200 -0.035 0.000 0.974 168 S CB 0.107 63.299 63.200 -0.014 0.000 0.800 168 S HN 0.592 nan 8.310 nan 0.000 0.484 169 A N 1.026 123.823 122.820 -0.037 0.000 1.973 169 A HA 0.125 4.445 4.320 -0.000 0.000 0.210 169 A C 1.540 179.097 177.584 -0.044 0.000 1.200 169 A CA 1.180 53.199 52.037 -0.030 0.000 0.707 169 A CB -0.127 18.862 19.000 -0.019 0.000 0.862 169 A HN 0.677 nan 8.150 nan 0.000 0.461 170 D N -2.954 117.410 120.400 -0.060 0.000 2.500 170 D HA 0.178 4.818 4.640 -0.000 0.000 0.217 170 D C 0.436 176.666 176.300 -0.116 0.000 1.159 170 D CA 0.829 54.787 54.000 -0.070 0.000 0.828 170 D CB -0.065 40.708 40.800 -0.045 0.000 1.039 170 D HN 0.033 nan 8.370 nan 0.000 0.512 171 S N -0.787 114.827 115.700 -0.143 0.000 3.261 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.287 171 S C 0.628 175.062 174.600 -0.276 0.000 1.281 171 S CA 1.151 59.223 58.200 -0.213 0.000 1.053 171 S CB -2.241 60.824 63.200 -0.225 0.000 1.251 171 S HN 0.842 nan 8.310 nan 0.000 0.659 172 T N -0.912 113.514 114.554 -0.212 0.000 2.788 172 T HA 0.659 5.008 4.350 -0.000 0.000 0.280 172 T C -0.138 174.319 174.700 -0.405 0.000 0.984 172 T CA -0.402 61.589 62.100 -0.183 0.000 0.972 172 T CB 0.660 69.491 68.868 -0.062 0.000 1.039 172 T HN 0.199 nan 8.240 nan 0.000 0.530 173 Y N -0.808 119.294 120.300 -0.330 0.000 2.509 173 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 173 Y C 0.615 176.197 175.900 -0.530 0.000 1.038 173 Y CA -0.840 56.975 58.100 -0.474 0.000 1.089 173 Y CB 2.468 40.497 38.460 -0.719 0.000 1.241 173 Y HN 0.713 nan 8.280 nan 0.000 0.468 174 S N 2.054 117.750 115.700 -0.007 0.000 2.638 174 S HA 0.782 5.252 4.470 -0.000 0.000 0.302 174 S C -1.656 173.149 174.600 0.341 0.000 1.096 174 S CA -0.785 57.550 58.200 0.224 0.000 0.953 174 S CB 1.801 65.108 63.200 0.179 0.000 1.107 174 S HN 0.571 nan 8.310 nan 0.000 0.503 175 L N 1.817 123.303 121.223 0.438 0.000 2.505 175 L HA 0.719 5.059 4.340 -0.000 0.000 0.259 175 L C -1.127 175.890 176.870 0.245 0.000 0.952 175 L CA -0.243 54.798 54.840 0.334 0.000 0.840 175 L CB 2.016 44.310 42.059 0.393 0.000 1.358 175 L HN 0.777 nan 8.230 nan 0.000 0.409 176 S N 1.845 117.668 115.700 0.205 0.000 2.513 176 S HA 0.743 5.213 4.470 -0.000 0.000 0.299 176 S C -0.782 173.948 174.600 0.216 0.000 1.087 176 S CA -0.622 57.705 58.200 0.211 0.000 1.012 176 S CB 1.847 65.157 63.200 0.183 0.000 1.044 176 S HN 0.640 nan 8.310 nan 0.000 0.485 177 S N 1.486 117.358 115.700 0.286 0.000 2.519 177 S HA 0.662 5.132 4.470 -0.000 0.000 0.309 177 S C -0.938 173.951 174.600 0.481 0.000 1.100 177 S CA -0.448 57.985 58.200 0.389 0.000 1.059 177 S CB 0.948 64.421 63.200 0.454 0.000 1.008 177 S HN 0.799 nan 8.310 nan 0.000 0.478 178 T N 5.397 120.124 114.554 0.289 0.000 2.809 178 T HA 0.393 4.743 4.350 -0.000 0.000 0.296 178 T C -0.781 173.857 174.700 -0.102 0.000 1.015 178 T CA -0.378 61.791 62.100 0.115 0.000 0.954 178 T CB 0.818 69.726 68.868 0.067 0.000 0.950 178 T HN 0.505 nan 8.240 nan 0.000 0.450 179 L N 4.317 125.281 121.223 -0.431 0.000 2.265 179 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 179 L C -0.059 176.619 176.870 -0.319 0.000 1.058 179 L CA 0.251 54.704 54.840 -0.645 0.000 0.809 179 L CB 0.828 42.065 42.059 -1.369 0.000 1.179 179 L HN 0.542 nan 8.230 nan 0.000 0.429 180 T N 6.681 121.116 114.554 -0.198 0.000 2.756 180 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 180 T C -0.172 174.478 174.700 -0.083 0.000 0.985 180 T CA -0.257 61.771 62.100 -0.120 0.000 0.955 180 T CB 0.481 69.301 68.868 -0.080 0.000 0.930 180 T HN 0.408 nan 8.240 nan 0.000 0.451 181 L N 2.000 123.189 121.223 -0.057 0.000 2.279 181 L HA 0.668 5.008 4.340 -0.000 0.000 0.262 181 L C 0.707 177.572 176.870 -0.009 0.000 1.019 181 L CA -1.172 53.665 54.840 -0.005 0.000 0.823 181 L CB 1.906 44.018 42.059 0.088 0.000 1.358 181 L HN 0.628 nan 8.230 nan 0.000 0.432 182 S N -0.354 115.351 115.700 0.008 0.000 2.601 182 S HA 0.164 4.634 4.470 -0.000 0.000 0.271 182 S C 0.851 175.476 174.600 0.042 0.000 1.305 182 S CA -0.502 57.703 58.200 0.007 0.000 1.022 182 S CB 1.323 64.525 63.200 0.003 0.000 0.940 182 S HN 0.718 nan 8.310 nan 0.000 0.525 183 K N 1.554 121.972 120.400 0.030 0.000 2.089 183 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 183 K C 2.127 178.792 176.600 0.109 0.000 1.048 183 K CA 1.701 58.030 56.287 0.069 0.000 0.926 183 K CB -0.952 31.570 32.500 0.037 0.000 0.714 183 K HN 0.831 nan 8.250 nan 0.000 0.448 184 A N 1.727 124.583 122.820 0.060 0.000 1.877 184 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 184 A C 1.704 179.306 177.584 0.031 0.000 1.186 184 A CA 1.977 54.039 52.037 0.043 0.000 0.620 184 A CB -0.456 18.555 19.000 0.019 0.000 0.822 184 A HN 0.417 nan 8.150 nan 0.000 0.443 185 D N -1.567 118.844 120.400 0.019 0.000 2.117 185 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 185 D C 1.730 178.026 176.300 -0.006 0.000 0.982 185 D CA 1.591 55.560 54.000 -0.051 0.000 0.828 185 D CB -0.550 40.218 40.800 -0.053 0.000 0.967 185 D HN 0.599 nan 8.370 nan 0.000 0.464 186 Y N 2.211 122.521 120.300 0.017 0.000 2.165 186 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 186 Y C 2.076 178.077 175.900 0.168 0.000 1.155 186 Y CA 1.516 59.700 58.100 0.139 0.000 1.164 186 Y CB 0.061 38.555 38.460 0.055 0.000 0.978 186 Y HN -0.166 nan 8.280 nan 0.000 0.513 187 E N 0.014 120.279 120.200 0.109 0.000 2.268 187 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 187 E C 2.193 178.801 176.600 0.014 0.000 0.995 187 E CA 0.940 57.361 56.400 0.035 0.000 0.836 187 E CB -0.453 29.298 29.700 0.084 0.000 0.763 187 E HN 0.573 nan 8.360 nan 0.000 0.491 188 A N 0.874 123.697 122.820 0.006 0.000 2.167 188 A HA -0.040 4.280 4.320 -0.000 0.000 0.214 188 A C 0.474 178.204 177.584 0.243 0.000 1.151 188 A CA 0.596 52.661 52.037 0.047 0.000 0.735 188 A CB -0.118 18.864 19.000 -0.030 0.000 0.802 188 A HN 0.072 nan 8.150 nan 0.000 0.467 189 H N -3.498 115.537 119.070 -0.058 0.000 2.797 189 H HA 0.745 5.301 4.556 -0.000 0.000 0.362 189 H C 0.807 176.076 175.328 -0.098 0.000 1.183 189 H CA -0.603 55.363 56.048 -0.137 0.000 1.197 189 H CB 1.794 31.383 29.762 -0.288 0.000 1.835 189 H HN 0.041 nan 8.280 nan 0.000 0.567 190 A N 0.695 123.490 122.820 -0.042 0.000 1.995 190 A HA 0.274 4.594 4.320 -0.000 0.000 0.200 190 A C -0.155 177.433 177.584 0.008 0.000 1.566 190 A CA 0.255 52.301 52.037 0.015 0.000 0.895 190 A CB 0.070 19.056 19.000 -0.022 0.000 1.046 190 A HN 0.290 nan 8.150 nan 0.000 0.523 191 V N 1.630 121.436 119.914 -0.181 0.000 2.364 191 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 191 V C -1.309 174.572 176.094 -0.356 0.000 1.036 191 V CA -0.328 61.861 62.300 -0.184 0.000 0.880 191 V CB -0.007 31.730 31.823 -0.144 0.000 0.991 191 V HN 0.370 nan 8.190 nan 0.000 0.460 192 Y N 3.086 123.135 120.300 -0.420 0.000 2.328 192 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 192 Y C 0.375 176.177 175.900 -0.164 0.000 0.966 192 Y CA -0.649 57.274 58.100 -0.295 0.000 1.136 192 Y CB 1.879 40.058 38.460 -0.469 0.000 1.170 192 Y HN 0.705 nan 8.280 nan 0.000 0.470 193 A N 1.944 124.850 122.820 0.144 0.000 2.393 193 A HA 0.643 4.963 4.320 -0.000 0.000 0.306 193 A C -1.316 176.259 177.584 -0.015 0.000 1.050 193 A CA -0.766 51.306 52.037 0.058 0.000 0.724 193 A CB 0.976 19.964 19.000 -0.020 0.000 1.248 193 A HN 0.895 nan 8.150 nan 0.000 0.424 194 c N 2.550 121.007 118.600 -0.239 0.000 2.291 194 c HA 0.700 5.270 4.570 -0.000 0.000 0.322 194 c C -0.184 173.670 174.090 -0.393 0.000 1.205 194 c CA -0.351 55.586 56.329 -0.653 0.000 1.495 194 c CB -0.701 41.306 42.510 -0.838 0.000 2.127 194 c HN 0.923 nan 8.230 nan 0.000 0.452 195 E N 3.915 123.910 120.200 -0.342 0.000 2.156 195 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 195 E C -0.749 175.716 176.600 -0.224 0.000 0.965 195 E CA -0.431 55.836 56.400 -0.222 0.000 0.789 195 E CB 1.645 31.257 29.700 -0.147 0.000 1.098 195 E HN 0.776 nan 8.360 nan 0.000 0.397 196 V N 2.912 122.710 119.914 -0.194 0.000 2.495 196 V HA 0.575 4.695 4.120 -0.000 0.000 0.298 196 V C -0.770 175.248 176.094 -0.127 0.000 1.031 196 V CA -0.230 61.961 62.300 -0.182 0.000 0.871 196 V CB 1.858 33.547 31.823 -0.224 0.000 0.988 196 V HN 0.660 nan 8.190 nan 0.000 0.432 197 T N 5.541 120.035 114.554 -0.100 0.000 2.794 197 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 197 T C -1.156 173.532 174.700 -0.020 0.000 0.987 197 T CA 0.033 62.097 62.100 -0.061 0.000 0.993 197 T CB 0.549 69.380 68.868 -0.062 0.000 0.939 197 T HN 1.071 nan 8.240 nan 0.000 0.449 198 H N 1.048 120.048 119.070 -0.117 0.000 3.012 198 H HA 0.345 4.901 4.556 -0.000 0.000 0.367 198 H C 0.767 176.063 175.328 -0.053 0.000 1.211 198 H CA -0.598 55.386 56.048 -0.107 0.000 1.139 198 H CB 1.750 31.420 29.762 -0.153 0.000 1.838 198 H HN 0.492 nan 8.280 nan 0.000 0.550 199 Q N 2.243 121.636 119.800 -0.678 0.000 2.170 199 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 199 Q C 1.517 177.463 176.000 -0.090 0.000 0.976 199 Q CA 2.267 57.862 55.803 -0.346 0.000 0.858 199 Q CB -0.367 28.145 28.738 -0.376 0.000 0.907 199 Q HN 0.817 nan 8.270 nan 0.000 0.433 200 G N 0.019 108.914 108.800 0.159 0.000 2.650 200 G HA2 0.107 4.067 3.960 -0.000 0.000 0.214 200 G HA3 0.107 4.067 3.960 -0.000 0.000 0.214 200 G C 0.082 175.077 174.900 0.159 0.000 1.136 200 G CA -0.020 45.243 45.100 0.272 0.000 0.789 200 G HN 0.276 nan 8.290 nan 0.000 0.536 201 L N 1.363 122.663 121.223 0.129 0.000 2.295 201 L HA 0.257 4.597 4.340 -0.000 0.000 0.285 201 L C 1.498 178.378 176.870 0.017 0.000 1.035 201 L CA -0.544 54.327 54.840 0.051 0.000 0.806 201 L CB 2.053 44.129 42.059 0.029 0.000 1.214 201 L HN 0.120 nan 8.230 nan 0.000 0.426 202 S N -0.095 115.609 115.700 0.007 0.000 2.522 202 S HA 0.021 4.491 4.470 -0.000 0.000 0.227 202 S C 0.621 175.213 174.600 -0.013 0.000 0.986 202 S CA 0.196 58.394 58.200 -0.003 0.000 0.929 202 S CB -0.081 63.118 63.200 -0.002 0.000 0.769 202 S HN 0.690 nan 8.310 nan 0.000 0.529 203 S N 0.382 116.072 115.700 -0.017 0.000 2.537 203 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 203 S C -3.479 171.100 174.600 -0.035 0.000 1.142 203 S CA -1.414 56.771 58.200 -0.026 0.000 0.870 203 S CB 0.928 64.112 63.200 -0.026 0.000 1.112 203 S HN -0.024 nan 8.310 nan 0.000 0.466 204 P HA 0.195 nan 4.420 nan 0.000 0.267 204 P C -1.081 176.178 177.300 -0.068 0.000 1.195 204 P CA -0.314 62.751 63.100 -0.058 0.000 0.773 204 P CB 0.359 32.023 31.700 -0.060 0.000 0.837 205 V N 3.093 122.954 119.914 -0.089 0.000 2.409 205 V HA 0.290 4.410 4.120 -0.000 0.000 0.291 205 V C -0.012 176.009 176.094 -0.121 0.000 1.020 205 V CA -0.181 62.058 62.300 -0.102 0.000 0.848 205 V CB 1.926 33.679 31.823 -0.117 0.000 0.990 205 V HN 0.523 nan 8.190 nan 0.000 0.430 206 T N 5.814 120.305 114.554 -0.105 0.000 2.794 206 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 206 T C -0.447 174.194 174.700 -0.099 0.000 0.987 206 T CA -0.755 61.280 62.100 -0.108 0.000 0.993 206 T CB 1.126 69.944 68.868 -0.083 0.000 0.939 206 T HN 0.308 nan 8.240 nan 0.000 0.449 207 K N 2.632 122.969 120.400 -0.106 0.000 2.376 207 K HA 0.678 4.997 4.320 -0.000 0.000 0.257 207 K C -0.501 176.101 176.600 0.003 0.000 0.939 207 K CA -0.621 55.629 56.287 -0.063 0.000 0.809 207 K CB 1.921 34.366 32.500 -0.092 0.000 1.121 207 K HN 0.829 nan 8.250 nan 0.000 0.425 208 S N 1.382 117.116 115.700 0.056 0.000 2.651 208 S HA 0.870 5.340 4.470 -0.000 0.000 0.279 208 S C -0.774 173.952 174.600 0.209 0.000 1.148 208 S CA -0.915 57.336 58.200 0.086 0.000 0.837 208 S CB 1.467 64.670 63.200 0.006 0.000 1.138 208 S HN 0.466 nan 8.310 nan 0.000 0.478 209 F N -1.368 118.662 119.950 0.133 0.000 2.713 209 F HA 0.732 5.260 4.527 0.000 0.000 0.311 209 F C -1.800 174.094 175.800 0.157 0.000 1.141 209 F CA -1.077 56.994 58.000 0.118 0.000 0.939 209 F CB 0.765 39.829 39.000 0.108 0.000 1.325 209 F HN 0.463 nan 8.300 nan 0.000 0.453 210 N N 1.336 120.239 118.700 0.337 0.000 2.421 210 N HA 0.288 5.028 4.740 -0.000 0.000 0.285 210 N C -0.852 174.884 175.510 0.376 0.000 1.027 210 N CA -0.736 52.450 53.050 0.226 0.000 0.918 210 N CB 1.964 40.534 38.487 0.138 0.000 1.152 210 N HN 0.723 nan 8.380 nan 0.000 0.485 211 R N 1.677 122.341 120.500 0.273 0.000 2.816 211 R HA 0.210 4.550 4.340 -0.000 0.000 0.344 211 R C 0.486 176.889 176.300 0.173 0.000 1.065 211 R CA 0.673 56.914 56.100 0.235 0.000 0.995 211 R CB -1.053 29.260 30.300 0.021 0.000 0.984 211 R HN 0.838 nan 8.270 nan 0.000 0.435 212 G N 0.000 108.912 108.800 0.187 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.171 45.100 0.119 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925