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 1qq0_1_A DATA FIRST_RESID 6 DATA SEQUENCE DEFSNIRENP VTPWNPEPSA PVIDPTAYID PQASVIGEVT IGANVMVSPM DATA SEQUENCE ASIRSDEGMP IFVGDRSNVQ DGVVLHALET INEEGEPIED NIVEVDGKEY DATA SEQUENCE AVYIGNNVSL AHQSQVHGPA AVGDDTFIGM QAFVFKSKVG NNCVLEPRSA DATA SEQUENCE AIGVTIPDGR YIPAGMVVTS QAEADKLPEV TDDYAYSHTN EAVVYVNVHL DATA SEQUENCE AEGYKETS 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.439 176.300 0.232 0.000 2.045 6 D CA 0.000 54.101 54.000 0.168 0.000 0.868 6 D CB 0.000 40.907 40.800 0.178 0.000 0.688 7 E N 3.140 123.458 120.200 0.196 0.000 2.165 7 E HA 0.740 5.090 4.350 -0.000 0.000 0.266 7 E C -0.509 176.193 176.600 0.170 0.000 0.889 7 E CA -0.752 55.691 56.400 0.072 0.000 0.756 7 E CB 0.951 30.663 29.700 0.021 0.000 1.131 7 E HN 0.342 nan 8.360 nan 0.000 0.411 8 F N -1.150 118.794 119.950 -0.010 0.000 2.773 8 F HA 0.704 5.231 4.527 -0.000 0.000 0.314 8 F C -0.792 174.999 175.800 -0.015 0.000 1.160 8 F CA -1.273 56.720 58.000 -0.012 0.000 0.920 8 F CB 1.351 40.344 39.000 -0.012 0.000 1.323 8 F HN 0.224 nan 8.300 nan 0.000 0.457 9 S N 0.932 116.740 115.700 0.180 0.000 2.437 9 S HA 0.290 4.760 4.470 -0.000 0.000 0.305 9 S C 0.370 175.125 174.600 0.258 0.000 1.109 9 S CA -0.471 57.783 58.200 0.090 0.000 1.099 9 S CB 0.536 63.762 63.200 0.043 0.000 1.004 9 S HN 0.809 nan 8.310 nan 0.000 0.475 10 N N 4.897 123.726 118.700 0.215 0.000 2.467 10 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 10 N C -0.078 175.478 175.510 0.076 0.000 1.106 10 N CA 0.331 53.507 53.050 0.210 0.000 0.892 10 N CB -0.071 38.535 38.487 0.197 0.000 0.969 10 N HN 0.574 nan 8.380 nan 0.000 0.454 11 I N 1.188 121.784 120.570 0.043 0.000 2.390 11 I HA 0.349 4.519 4.170 -0.000 0.000 0.283 11 I C -0.172 175.957 176.117 0.021 0.000 1.016 11 I CA -0.502 60.805 61.300 0.012 0.000 1.151 11 I CB 1.049 39.041 38.000 -0.014 0.000 1.293 11 I HN -0.174 nan 8.210 nan 0.000 0.458 12 R N 3.567 124.082 120.500 0.024 0.000 2.808 12 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 12 R C -0.234 176.080 176.300 0.022 0.000 0.995 12 R CA -0.821 55.295 56.100 0.027 0.000 0.917 12 R CB 1.799 32.120 30.300 0.035 0.000 1.217 12 R HN 0.626 nan 8.270 nan 0.000 0.471 13 E N 1.159 121.371 120.200 0.019 0.000 2.392 13 E HA 0.103 4.453 4.350 -0.000 0.000 0.259 13 E C -0.096 176.517 176.600 0.022 0.000 1.108 13 E CA -0.545 55.866 56.400 0.018 0.000 0.916 13 E CB 0.041 29.747 29.700 0.011 0.000 0.989 13 E HN 0.615 nan 8.360 nan 0.000 0.432 14 N N 1.095 119.811 118.700 0.027 0.000 2.408 14 N HA 0.464 5.204 4.740 -0.000 0.000 0.260 14 N C -2.410 173.103 175.510 0.006 0.000 1.242 14 N CA -1.767 51.303 53.050 0.034 0.000 0.959 14 N CB 0.521 39.044 38.487 0.059 0.000 1.201 14 N HN 0.390 nan 8.380 nan 0.000 0.511 15 P HA 0.209 nan 4.420 nan 0.000 0.282 15 P C -0.657 176.581 177.300 -0.103 0.000 1.259 15 P CA -0.601 62.473 63.100 -0.044 0.000 0.826 15 P CB 0.964 32.643 31.700 -0.036 0.000 1.064 16 V N 2.089 121.933 119.914 -0.116 0.000 2.572 16 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 16 V C 1.085 177.014 176.094 -0.276 0.000 1.039 16 V CA 0.685 62.884 62.300 -0.168 0.000 1.055 16 V CB 0.325 32.077 31.823 -0.119 0.000 0.969 16 V HN 0.927 nan 8.190 nan 0.000 0.482 17 T N 2.580 116.865 114.554 -0.448 0.000 2.778 17 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 17 T C -2.403 171.938 174.700 -0.598 0.000 1.144 17 T CA -1.678 59.992 62.100 -0.716 0.000 1.010 17 T CB 1.813 69.703 68.868 -1.630 0.000 1.325 17 T HN 0.278 nan 8.240 nan 0.000 0.515 18 P HA 0.053 nan 4.420 nan 0.000 0.221 18 P C 0.572 177.851 177.300 -0.034 0.000 1.145 18 P CA 0.946 63.939 63.100 -0.179 0.000 0.795 18 P CB -0.148 31.562 31.700 0.017 0.000 0.775 19 W N -2.305 119.002 121.300 0.013 0.000 3.132 19 W HA 0.432 5.091 4.660 -0.000 0.000 0.364 19 W C -0.255 176.269 176.519 0.009 0.000 1.129 19 W CA -0.368 56.984 57.345 0.011 0.000 1.815 19 W CB -0.951 28.517 29.460 0.013 0.000 1.099 19 W HN -0.208 nan 8.180 nan 0.000 0.605 20 N N 0.927 119.490 118.700 -0.228 0.000 2.722 20 N HA 0.261 5.001 4.740 -0.000 0.000 0.242 20 N C -2.121 173.306 175.510 -0.138 0.000 1.398 20 N CA -1.730 51.238 53.050 -0.136 0.000 0.755 20 N CB 1.125 39.498 38.487 -0.189 0.000 1.268 20 N HN -0.318 nan 8.380 nan 0.000 0.522 21 P HA -0.005 nan 4.420 nan 0.000 0.217 21 P C -0.264 177.006 177.300 -0.050 0.000 1.150 21 P CA 1.402 64.466 63.100 -0.061 0.000 0.832 21 P CB 0.205 31.888 31.700 -0.029 0.000 0.787 22 E N 0.021 120.201 120.200 -0.033 0.000 2.224 22 E HA 0.478 4.827 4.350 -0.000 0.000 0.265 22 E C -2.867 173.723 176.600 -0.017 0.000 0.878 22 E CA -2.662 53.723 56.400 -0.024 0.000 0.759 22 E CB 0.228 29.921 29.700 -0.012 0.000 1.164 22 E HN 0.008 nan 8.360 nan 0.000 0.414 23 P HA 0.248 nan 4.420 nan 0.000 0.267 23 P C -0.530 176.773 177.300 0.004 0.000 1.200 23 P CA -0.050 63.045 63.100 -0.010 0.000 0.772 23 P CB 0.875 32.568 31.700 -0.011 0.000 0.855 24 S N 0.390 116.099 115.700 0.015 0.000 2.536 24 S HA 0.775 5.245 4.470 -0.000 0.000 0.298 24 S C -0.502 174.111 174.600 0.022 0.000 1.083 24 S CA -0.592 57.621 58.200 0.022 0.000 0.995 24 S CB 2.024 65.243 63.200 0.032 0.000 1.058 24 S HN 0.600 nan 8.310 nan 0.000 0.488 25 A N 2.360 125.192 122.820 0.020 0.000 2.354 25 A HA 0.882 5.202 4.320 -0.000 0.000 0.321 25 A C -2.963 174.632 177.584 0.018 0.000 1.125 25 A CA -2.218 49.830 52.037 0.017 0.000 0.799 25 A CB 0.186 19.193 19.000 0.011 0.000 1.293 25 A HN 0.523 nan 8.150 nan 0.000 0.452 26 P HA 0.214 nan 4.420 nan 0.000 0.267 26 P C -0.855 176.448 177.300 0.004 0.000 1.200 26 P CA 0.118 63.222 63.100 0.007 0.000 0.772 26 P CB 0.603 32.299 31.700 -0.008 0.000 0.855 27 V N 5.493 125.410 119.914 0.005 0.000 2.311 27 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 27 V C 0.229 176.312 176.094 -0.018 0.000 1.022 27 V CA -0.119 62.184 62.300 0.005 0.000 0.830 27 V CB 0.254 32.093 31.823 0.027 0.000 1.012 27 V HN 0.385 nan 8.190 nan 0.000 0.452 28 I N 3.594 124.150 120.570 -0.024 0.000 2.406 28 I HA 0.365 4.534 4.170 -0.000 0.000 0.290 28 I C 0.162 176.261 176.117 -0.030 0.000 0.999 28 I CA -0.530 60.745 61.300 -0.042 0.000 1.124 28 I CB 1.838 39.810 38.000 -0.046 0.000 1.289 28 I HN 0.499 nan 8.210 nan 0.000 0.441 29 D N 7.971 128.349 120.400 -0.037 0.000 2.443 29 D HA 0.046 4.686 4.640 -0.000 0.000 0.239 29 D C -1.637 174.655 176.300 -0.013 0.000 1.136 29 D CA -1.130 52.858 54.000 -0.021 0.000 0.879 29 D CB 1.796 42.580 40.800 -0.028 0.000 1.195 29 D HN 0.241 nan 8.370 nan 0.000 0.443 30 P HA -0.112 nan 4.420 nan 0.000 0.221 30 P C 1.051 178.358 177.300 0.012 0.000 1.145 30 P CA 1.293 64.395 63.100 0.004 0.000 0.795 30 P CB 0.004 31.708 31.700 0.006 0.000 0.775 31 T N -4.542 110.016 114.554 0.007 0.000 3.107 31 T HA 0.433 4.783 4.350 -0.000 0.000 0.249 31 T C 0.838 175.554 174.700 0.027 0.000 1.096 31 T CA -0.224 61.883 62.100 0.012 0.000 1.012 31 T CB -0.411 68.453 68.868 -0.006 0.000 0.977 31 T HN 0.014 nan 8.240 nan 0.000 0.527 32 A N 1.087 123.919 122.820 0.020 0.000 2.322 32 A HA 0.599 4.919 4.320 -0.000 0.000 0.269 32 A C -0.879 176.758 177.584 0.089 0.000 1.094 32 A CA -0.718 51.338 52.037 0.031 0.000 0.807 32 A CB 0.241 19.227 19.000 -0.022 0.000 1.047 32 A HN 0.554 nan 8.150 nan 0.000 0.487 33 Y N 2.513 122.803 120.300 -0.018 0.000 2.328 33 Y HA 0.552 5.101 4.550 -0.000 0.000 0.336 33 Y C -0.959 174.918 175.900 -0.038 0.000 0.960 33 Y CA -1.414 56.680 58.100 -0.009 0.000 1.134 33 Y CB 1.042 39.520 38.460 0.029 0.000 1.166 33 Y HN 0.439 nan 8.280 nan 0.000 0.464 34 I N 5.812 125.958 120.570 -0.706 0.000 2.362 34 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 34 I C -0.082 175.486 176.117 -0.915 0.000 0.994 34 I CA -0.799 60.156 61.300 -0.576 0.000 1.158 34 I CB 1.014 38.833 38.000 -0.302 0.000 1.315 34 I HN 0.724 nan 8.210 nan 0.000 0.451 35 D N 8.829 128.810 120.400 -0.698 0.000 2.423 35 D HA 0.108 4.748 4.640 -0.000 0.000 0.238 35 D C -1.305 174.841 176.300 -0.256 0.000 1.142 35 D CA -0.773 52.951 54.000 -0.460 0.000 0.884 35 D CB 1.291 41.990 40.800 -0.168 0.000 1.199 35 D HN 0.300 nan 8.370 nan 0.000 0.438 36 P HA -0.151 nan 4.420 nan 0.000 0.220 36 P C 0.303 177.613 177.300 0.017 0.000 1.148 36 P CA 1.240 64.308 63.100 -0.054 0.000 0.803 36 P CB 0.189 31.878 31.700 -0.018 0.000 0.782 37 Q N -0.946 118.858 119.800 0.007 0.000 2.204 37 Q HA 0.358 4.698 4.340 -0.000 0.000 0.209 37 Q C 0.422 176.425 176.000 0.005 0.000 0.861 37 Q CA -0.465 55.362 55.803 0.039 0.000 0.971 37 Q CB 0.399 29.159 28.738 0.036 0.000 1.095 37 Q HN 0.139 nan 8.270 nan 0.000 0.486 38 A N 0.464 123.268 122.820 -0.028 0.000 2.269 38 A HA 0.606 4.926 4.320 -0.000 0.000 0.319 38 A C -0.394 177.178 177.584 -0.020 0.000 1.110 38 A CA -0.437 51.576 52.037 -0.039 0.000 0.847 38 A CB 1.545 20.499 19.000 -0.076 0.000 1.161 38 A HN 0.068 nan 8.150 nan 0.000 0.497 39 S N -0.208 115.477 115.700 -0.025 0.000 2.519 39 S HA 0.606 5.076 4.470 -0.000 0.000 0.309 39 S C -1.341 173.248 174.600 -0.017 0.000 1.100 39 S CA -0.436 57.755 58.200 -0.015 0.000 1.059 39 S CB 0.803 63.985 63.200 -0.030 0.000 1.008 39 S HN 0.866 nan 8.310 nan 0.000 0.478 40 V N 6.719 126.627 119.914 -0.010 0.000 2.482 40 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 40 V C -0.712 175.386 176.094 0.006 0.000 1.026 40 V CA -0.484 61.810 62.300 -0.011 0.000 0.856 40 V CB 1.304 33.108 31.823 -0.031 0.000 1.001 40 V HN 0.856 nan 8.190 nan 0.000 0.424 41 I N 3.858 124.440 120.570 0.019 0.000 2.545 41 I HA 0.829 4.999 4.170 -0.000 0.000 0.292 41 I C 0.803 176.946 176.117 0.043 0.000 1.040 41 I CA 0.069 61.389 61.300 0.032 0.000 1.068 41 I CB 1.970 39.994 38.000 0.039 0.000 1.251 41 I HN 0.870 nan 8.210 nan 0.000 0.424 42 G N 4.935 113.759 108.800 0.041 0.000 2.499 42 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.232 42 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.232 42 G C -0.198 174.730 174.900 0.048 0.000 1.251 42 G CA -0.324 44.806 45.100 0.050 0.000 0.917 42 G HN 0.759 nan 8.290 nan 0.000 0.580 43 E N 0.173 120.409 120.200 0.060 0.000 1.861 43 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 43 E C -0.320 176.325 176.600 0.075 0.000 1.137 43 E CA -0.361 56.078 56.400 0.065 0.000 0.944 43 E CB 0.048 29.790 29.700 0.071 0.000 1.092 43 E HN 0.506 nan 8.360 nan 0.000 0.420 44 V N 2.974 122.923 119.914 0.059 0.000 2.735 44 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 44 V C -0.141 175.973 176.094 0.033 0.000 1.061 44 V CA -0.790 61.538 62.300 0.046 0.000 0.913 44 V CB 2.438 34.267 31.823 0.011 0.000 1.005 44 V HN 0.457 nan 8.190 nan 0.000 0.428 45 T N 5.381 119.946 114.554 0.018 0.000 2.809 45 T HA 0.662 5.012 4.350 -0.000 0.000 0.284 45 T C -0.559 173.986 174.700 -0.258 0.000 0.992 45 T CA -0.137 61.935 62.100 -0.046 0.000 0.957 45 T CB 0.859 69.798 68.868 0.118 0.000 0.942 45 T HN 0.388 nan 8.240 nan 0.000 0.439 46 I N 2.508 122.949 120.570 -0.215 0.000 2.406 46 I HA 0.518 4.687 4.170 -0.000 0.000 0.290 46 I C 1.064 177.043 176.117 -0.230 0.000 0.999 46 I CA -0.824 60.323 61.300 -0.256 0.000 1.124 46 I CB 1.804 39.709 38.000 -0.158 0.000 1.289 46 I HN 0.691 nan 8.210 nan 0.000 0.441 47 G N 3.714 112.340 108.800 -0.290 0.000 2.563 47 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 47 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 47 G C -0.124 174.716 174.900 -0.100 0.000 1.309 47 G CA -0.441 44.548 45.100 -0.185 0.000 1.022 47 G HN 0.749 nan 8.290 nan 0.000 0.501 48 A N -0.499 122.287 122.820 -0.056 0.000 2.407 48 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 48 A C 0.999 178.561 177.584 -0.036 0.000 1.082 48 A CA 0.144 52.160 52.037 -0.034 0.000 0.785 48 A CB -0.088 18.902 19.000 -0.017 0.000 1.020 48 A HN 0.991 nan 8.150 nan 0.000 0.489 49 N N -0.959 117.725 118.700 -0.027 0.000 2.714 49 N HA -0.146 4.593 4.740 -0.000 0.000 0.250 49 N C -0.323 175.176 175.510 -0.018 0.000 1.117 49 N CA 1.016 54.050 53.050 -0.027 0.000 0.719 49 N CB -1.481 36.976 38.487 -0.050 0.000 1.081 49 N HN 0.411 nan 8.380 nan 0.000 0.557 50 V N 1.089 120.991 119.914 -0.020 0.000 2.686 50 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 50 V C 0.736 176.847 176.094 0.028 0.000 1.057 50 V CA -0.272 62.016 62.300 -0.021 0.000 1.012 50 V CB 1.899 33.681 31.823 -0.068 0.000 1.006 50 V HN 0.227 nan 8.190 nan 0.000 0.477 51 M N 4.747 124.373 119.600 0.043 0.000 2.227 51 M HA 0.585 5.065 4.480 -0.000 0.000 0.335 51 M C -1.513 174.813 176.300 0.042 0.000 1.053 51 M CA -0.432 54.930 55.300 0.105 0.000 0.973 51 M CB 1.587 34.270 32.600 0.140 0.000 1.623 51 M HN 0.426 nan 8.290 nan 0.000 0.434 52 V N 4.065 123.987 119.914 0.014 0.000 2.357 52 V HA 0.427 4.547 4.120 -0.000 0.000 0.284 52 V C -0.099 175.970 176.094 -0.041 0.000 1.018 52 V CA -0.500 61.775 62.300 -0.042 0.000 0.841 52 V CB 1.517 33.287 31.823 -0.089 0.000 0.991 52 V HN 0.968 nan 8.190 nan 0.000 0.437 53 S N 6.050 121.739 115.700 -0.018 0.000 2.681 53 S HA 0.509 4.979 4.470 -0.000 0.000 0.270 53 S C -2.469 172.118 174.600 -0.021 0.000 1.209 53 S CA -1.062 57.133 58.200 -0.009 0.000 0.988 53 S CB 1.125 64.348 63.200 0.039 0.000 1.006 53 S HN 0.558 nan 8.310 nan 0.000 0.558 54 P HA 0.045 nan 4.420 nan 0.000 0.265 54 P C 0.203 177.507 177.300 0.007 0.000 1.187 54 P CA 0.605 63.701 63.100 -0.006 0.000 0.766 54 P CB 0.115 31.821 31.700 0.009 0.000 0.820 55 M N -1.827 117.772 119.600 -0.001 0.000 2.931 55 M HA -0.214 4.265 4.480 -0.000 0.000 0.190 55 M C 0.322 176.619 176.300 -0.004 0.000 0.626 55 M CA 0.865 56.164 55.300 -0.001 0.000 0.722 55 M CB -3.097 29.507 32.600 0.008 0.000 2.597 55 M HN 0.407 nan 8.290 nan 0.000 0.299 56 A N 0.798 123.612 122.820 -0.009 0.000 2.386 56 A HA 0.586 4.906 4.320 -0.000 0.000 0.248 56 A C 0.686 178.258 177.584 -0.020 0.000 1.082 56 A CA 0.621 52.650 52.037 -0.013 0.000 0.789 56 A CB 0.628 19.614 19.000 -0.022 0.000 1.025 56 A HN 0.504 nan 8.150 nan 0.000 0.490 57 S N 1.299 116.990 115.700 -0.015 0.000 2.756 57 S HA 0.562 5.032 4.470 -0.000 0.000 0.303 57 S C -0.885 173.713 174.600 -0.004 0.000 1.135 57 S CA -0.492 57.699 58.200 -0.016 0.000 1.066 57 S CB -0.046 63.140 63.200 -0.024 0.000 1.008 57 S HN 0.499 nan 8.310 nan 0.000 0.482 58 I N 5.006 125.574 120.570 -0.004 0.000 2.328 58 I HA 0.491 4.660 4.170 -0.000 0.000 0.287 58 I C 0.161 176.298 176.117 0.033 0.000 1.012 58 I CA -0.463 60.841 61.300 0.007 0.000 1.195 58 I CB 1.296 39.286 38.000 -0.017 0.000 1.350 58 I HN 0.471 nan 8.210 nan 0.000 0.464 59 R N 4.338 124.888 120.500 0.083 0.000 2.468 59 R HA 0.324 4.663 4.340 -0.000 0.000 0.302 59 R C -0.894 175.519 176.300 0.188 0.000 1.041 59 R CA -0.196 55.987 56.100 0.138 0.000 0.899 59 R CB 1.480 31.868 30.300 0.146 0.000 1.167 59 R HN 0.544 nan 8.270 nan 0.000 0.483 60 S N 3.249 119.016 115.700 0.111 0.000 2.468 60 S HA 0.138 4.608 4.470 -0.000 0.000 0.190 60 S C -0.238 174.432 174.600 0.116 0.000 1.445 60 S CA -0.599 57.648 58.200 0.078 0.000 1.084 60 S CB 0.306 63.544 63.200 0.062 0.000 1.175 60 S HN 0.764 nan 8.310 nan 0.000 0.484 61 D N 1.321 121.823 120.400 0.171 0.000 2.502 61 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 61 D C 0.935 177.483 176.300 0.414 0.000 1.137 61 D CA -0.109 54.045 54.000 0.256 0.000 0.827 61 D CB 0.009 40.961 40.800 0.252 0.000 1.141 61 D HN 0.554 nan 8.370 nan 0.000 0.517 62 E N 0.724 121.046 120.200 0.204 0.000 2.513 62 E HA 0.288 4.638 4.350 -0.000 0.000 0.225 62 E C 0.726 177.241 176.600 -0.141 0.000 1.019 62 E CA 0.017 56.423 56.400 0.011 0.000 1.041 62 E CB 0.173 29.800 29.700 -0.123 0.000 2.093 62 E HN 0.080 nan 8.360 nan 0.000 0.551 63 G N 1.445 110.109 108.800 -0.227 0.000 2.403 63 G HA2 0.496 4.456 3.960 -0.000 0.000 0.259 63 G HA3 0.496 4.456 3.960 -0.000 0.000 0.259 63 G C -0.528 174.333 174.900 -0.066 0.000 1.244 63 G CA -0.106 44.906 45.100 -0.147 0.000 0.849 63 G HN 0.238 nan 8.290 nan 0.000 0.532 64 M N 2.903 122.504 119.600 0.003 0.000 2.578 64 M HA 0.410 4.889 4.480 -0.000 0.000 0.276 64 M C -2.677 173.655 176.300 0.053 0.000 1.245 64 M CA -1.761 53.566 55.300 0.046 0.000 0.871 64 M CB 2.788 35.433 32.600 0.075 0.000 1.722 64 M HN 0.274 nan 8.290 nan 0.000 0.473 65 P HA 0.568 nan 4.420 nan 0.000 0.280 65 P C -1.272 176.152 177.300 0.207 0.000 1.272 65 P CA -0.383 62.800 63.100 0.138 0.000 0.819 65 P CB 1.117 32.918 31.700 0.169 0.000 1.122 66 I N 0.742 121.420 120.570 0.180 0.000 2.406 66 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 66 I C -0.390 175.848 176.117 0.201 0.000 0.999 66 I CA -0.799 60.596 61.300 0.158 0.000 1.124 66 I CB 1.168 39.202 38.000 0.056 0.000 1.289 66 I HN 0.264 nan 8.210 nan 0.000 0.441 67 F N 7.410 127.366 119.950 0.009 0.000 2.495 67 F HA 0.705 5.232 4.527 -0.000 0.000 0.327 67 F C -1.156 174.496 175.800 -0.247 0.000 1.103 67 F CA -0.581 57.368 58.000 -0.084 0.000 0.949 67 F CB 1.497 40.440 39.000 -0.095 0.000 1.142 67 F HN 0.035 nan 8.300 nan 0.000 0.457 68 V N 5.845 125.271 119.914 -0.814 0.000 2.443 68 V HA 0.547 4.666 4.120 -0.000 0.000 0.293 68 V C 0.468 176.037 176.094 -0.875 0.000 1.021 68 V CA -0.572 61.357 62.300 -0.618 0.000 0.848 68 V CB 1.049 32.667 31.823 -0.342 0.000 0.998 68 V HN 1.030 nan 8.190 nan 0.000 0.424 69 G N 2.698 111.164 108.800 -0.557 0.000 2.621 69 G HA2 0.291 4.251 3.960 -0.000 0.000 0.271 69 G HA3 0.291 4.251 3.960 -0.000 0.000 0.271 69 G C -0.365 174.434 174.900 -0.168 0.000 1.236 69 G CA -0.483 44.454 45.100 -0.271 0.000 0.958 69 G HN 0.637 nan 8.290 nan 0.000 0.512 70 D N -0.238 120.132 120.400 -0.050 0.000 2.414 70 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 70 D C 0.816 177.102 176.300 -0.022 0.000 1.129 70 D CA 0.337 54.315 54.000 -0.036 0.000 0.885 70 D CB 0.679 41.486 40.800 0.011 0.000 1.198 70 D HN 0.489 nan 8.370 nan 0.000 0.437 71 R N -0.380 120.104 120.500 -0.027 0.000 3.758 71 R HA -0.149 4.191 4.340 -0.000 0.000 0.299 71 R C -0.139 176.159 176.300 -0.003 0.000 1.182 71 R CA 0.388 56.481 56.100 -0.011 0.000 0.809 71 R CB -1.906 28.398 30.300 0.008 0.000 1.249 71 R HN 0.241 nan 8.270 nan 0.000 0.497 72 S N 0.298 115.979 115.700 -0.031 0.000 2.713 72 S HA 0.532 5.001 4.470 -0.000 0.000 0.283 72 S C 0.084 174.666 174.600 -0.031 0.000 1.161 72 S CA -0.736 57.444 58.200 -0.033 0.000 0.999 72 S CB 1.395 64.548 63.200 -0.079 0.000 1.039 72 S HN 0.465 nan 8.310 nan 0.000 0.548 73 N N -1.416 117.266 118.700 -0.030 0.000 2.235 73 N HA 0.544 5.284 4.740 -0.000 0.000 0.293 73 N C -1.854 173.621 175.510 -0.058 0.000 1.083 73 N CA -0.845 52.189 53.050 -0.026 0.000 0.801 73 N CB 1.307 39.797 38.487 0.005 0.000 1.559 73 N HN 0.209 nan 8.380 nan 0.000 0.472 74 V N 1.383 121.265 119.914 -0.054 0.000 2.305 74 V HA 0.289 4.408 4.120 -0.000 0.000 0.275 74 V C -0.038 176.023 176.094 -0.057 0.000 1.020 74 V CA -0.511 61.750 62.300 -0.066 0.000 0.811 74 V CB 0.342 32.127 31.823 -0.063 0.000 1.031 74 V HN 0.697 nan 8.190 nan 0.000 0.439 75 Q N 1.515 121.261 119.800 -0.090 0.000 2.272 75 Q HA 0.291 4.631 4.340 -0.000 0.000 0.192 75 Q C -0.475 175.524 176.000 -0.001 0.000 1.059 75 Q CA -0.802 54.945 55.803 -0.093 0.000 1.084 75 Q CB 0.757 29.291 28.738 -0.341 0.000 1.139 75 Q HN 0.677 nan 8.270 nan 0.000 0.593 76 D N -0.103 120.372 120.400 0.125 0.000 2.493 76 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 76 D C 0.763 177.123 176.300 0.099 0.000 1.142 76 D CA 1.279 55.361 54.000 0.136 0.000 0.872 76 D CB 0.197 41.112 40.800 0.191 0.000 1.173 76 D HN 0.773 nan 8.370 nan 0.000 0.467 77 G N 1.000 109.830 108.800 0.050 0.000 2.168 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 77 G C 0.404 175.321 174.900 0.029 0.000 0.977 77 G CA 0.161 45.283 45.100 0.036 0.000 0.659 77 G HN 0.525 nan 8.290 nan 0.000 0.533 78 V N 0.372 120.297 119.914 0.019 0.000 2.715 78 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 78 V C 0.831 176.933 176.094 0.013 0.000 1.054 78 V CA -0.198 62.109 62.300 0.011 0.000 1.077 78 V CB 1.747 33.559 31.823 -0.018 0.000 0.972 78 V HN 0.245 nan 8.190 nan 0.000 0.484 79 V N 6.298 126.231 119.914 0.033 0.000 2.495 79 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 79 V C -0.273 175.850 176.094 0.049 0.000 1.031 79 V CA -0.529 61.795 62.300 0.040 0.000 0.871 79 V CB 1.723 33.580 31.823 0.056 0.000 0.988 79 V HN 0.598 nan 8.190 nan 0.000 0.432 80 L N 5.425 126.667 121.223 0.031 0.000 2.333 80 L HA 0.689 5.029 4.340 -0.000 0.000 0.280 80 L C -0.393 176.503 176.870 0.043 0.000 1.004 80 L CA -0.368 54.479 54.840 0.012 0.000 0.820 80 L CB 1.461 43.513 42.059 -0.012 0.000 1.247 80 L HN 0.717 nan 8.230 nan 0.000 0.416 81 H N 2.197 121.139 119.070 -0.213 0.000 2.960 81 H HA 0.824 5.380 4.556 -0.000 0.000 0.323 81 H C -1.856 173.070 175.328 -0.671 0.000 1.326 81 H CA -0.527 55.338 56.048 -0.306 0.000 1.124 81 H CB 2.653 32.312 29.762 -0.171 0.000 1.853 81 H HN 0.690 nan 8.280 nan 0.000 0.536 82 A N 1.972 124.167 122.820 -1.041 0.000 2.604 82 A HA 0.417 4.737 4.320 -0.000 0.000 0.295 82 A C -1.319 176.106 177.584 -0.265 0.000 1.067 82 A CA -0.713 50.964 52.037 -0.600 0.000 0.683 82 A CB 1.235 20.059 19.000 -0.294 0.000 1.281 82 A HN 0.493 nan 8.150 nan 0.000 0.407 83 L N 1.313 122.600 121.223 0.106 0.000 2.483 83 L HA 0.160 4.500 4.340 -0.000 0.000 0.276 83 L C 1.114 177.927 176.870 -0.096 0.000 1.213 83 L CA -0.089 54.791 54.840 0.067 0.000 0.843 83 L CB 0.393 42.545 42.059 0.155 0.000 1.107 83 L HN 0.895 nan 8.230 nan 0.000 0.487 84 E N 0.751 120.834 120.200 -0.195 0.000 2.608 84 E HA -0.111 4.239 4.350 -0.000 0.000 0.259 84 E C 0.534 177.032 176.600 -0.170 0.000 0.951 84 E CA 0.410 56.622 56.400 -0.313 0.000 0.945 84 E CB 0.665 30.066 29.700 -0.499 0.000 0.916 84 E HN 0.714 nan 8.360 nan 0.000 0.477 85 T N 2.073 116.546 114.554 -0.135 0.000 3.014 85 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 85 T C 0.721 175.402 174.700 -0.032 0.000 1.060 85 T CA -0.250 61.814 62.100 -0.059 0.000 1.040 85 T CB 0.237 69.087 68.868 -0.030 0.000 0.971 85 T HN 0.374 nan 8.240 nan 0.000 0.497 86 I N 2.853 123.409 120.570 -0.024 0.000 2.569 86 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 86 I C -1.296 174.849 176.117 0.048 0.000 1.088 86 I CA -1.075 60.245 61.300 0.034 0.000 1.047 86 I CB 1.924 39.975 38.000 0.086 0.000 1.237 86 I HN 0.178 nan 8.210 nan 0.000 0.421 87 N N 5.596 124.324 118.700 0.046 0.000 2.448 87 N HA 0.143 4.883 4.740 -0.000 0.000 0.274 87 N C -0.618 174.969 175.510 0.129 0.000 1.239 87 N CA -0.540 52.549 53.050 0.065 0.000 0.982 87 N CB 0.218 38.724 38.487 0.033 0.000 1.199 87 N HN 0.561 nan 8.380 nan 0.000 0.576 88 E N -1.153 119.131 120.200 0.141 0.000 2.323 88 E HA 0.067 4.417 4.350 -0.000 0.000 0.313 88 E C -0.748 175.900 176.600 0.080 0.000 1.236 88 E CA 0.153 56.635 56.400 0.135 0.000 1.333 88 E CB -0.257 29.529 29.700 0.143 0.000 1.138 88 E HN 0.711 nan 8.360 nan 0.000 0.492 89 E N 0.128 120.369 120.200 0.068 0.000 1.415 89 E HA 0.087 4.437 4.350 -0.000 0.000 0.197 89 E C 0.813 177.437 176.600 0.040 0.000 0.840 89 E CA 0.673 57.099 56.400 0.045 0.000 1.019 89 E CB -0.099 29.624 29.700 0.037 0.000 4.171 89 E HN 0.540 nan 8.360 nan 0.000 0.637 90 G N -0.239 108.593 108.800 0.053 0.000 2.179 90 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 90 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 90 G C 0.219 175.140 174.900 0.035 0.000 0.977 90 G CA 0.767 45.895 45.100 0.046 0.000 0.641 90 G HN 0.590 nan 8.290 nan 0.000 0.533 91 E N 1.614 121.833 120.200 0.031 0.000 2.259 91 E HA 0.600 4.950 4.350 -0.000 0.000 0.281 91 E C -2.018 174.591 176.600 0.015 0.000 1.037 91 E CA -1.287 55.123 56.400 0.018 0.000 0.854 91 E CB 0.136 29.844 29.700 0.013 0.000 1.051 91 E HN 0.331 nan 8.360 nan 0.000 0.409 92 P HA 0.203 nan 4.420 nan 0.000 0.276 92 P C -0.395 176.899 177.300 -0.010 0.000 1.264 92 P CA -0.160 62.939 63.100 -0.002 0.000 0.769 92 P CB 0.199 31.894 31.700 -0.009 0.000 0.840 93 I N 3.912 124.473 120.570 -0.016 0.000 2.349 93 I HA -0.003 4.167 4.170 -0.000 0.000 0.302 93 I C 1.659 177.762 176.117 -0.023 0.000 1.180 93 I CA 0.025 61.312 61.300 -0.022 0.000 1.405 93 I CB -0.264 37.716 38.000 -0.032 0.000 1.474 93 I HN 0.274 nan 8.210 nan 0.000 0.632 94 E N 2.791 122.978 120.200 -0.021 0.000 2.219 94 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 94 E C 1.108 177.692 176.600 -0.026 0.000 0.998 94 E CA 1.235 57.621 56.400 -0.024 0.000 0.818 94 E CB 0.080 29.766 29.700 -0.023 0.000 0.741 94 E HN 0.622 nan 8.360 nan 0.000 0.477 95 D N 0.652 121.034 120.400 -0.029 0.000 2.219 95 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 95 D C 1.026 177.303 176.300 -0.038 0.000 0.970 95 D CA 0.651 54.629 54.000 -0.036 0.000 0.851 95 D CB -0.145 40.632 40.800 -0.038 0.000 0.943 95 D HN 0.081 nan 8.370 nan 0.000 0.488 96 N N -0.076 118.608 118.700 -0.028 0.000 2.268 96 N HA 0.155 4.895 4.740 -0.000 0.000 0.204 96 N C -0.124 175.382 175.510 -0.007 0.000 1.124 96 N CA 0.049 53.089 53.050 -0.016 0.000 0.838 96 N CB 0.990 39.467 38.487 -0.016 0.000 0.994 96 N HN 0.240 nan 8.380 nan 0.000 0.489 97 I N 0.233 120.796 120.570 -0.011 0.000 2.433 97 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 97 I C -0.432 175.688 176.117 0.006 0.000 1.001 97 I CA -0.865 60.435 61.300 0.000 0.000 1.119 97 I CB 2.559 40.550 38.000 -0.015 0.000 1.289 97 I HN -0.325 nan 8.210 nan 0.000 0.438 98 V N 5.136 125.074 119.914 0.039 0.000 2.630 98 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 98 V C -0.505 175.619 176.094 0.050 0.000 1.046 98 V CA -0.348 61.977 62.300 0.041 0.000 0.934 98 V CB 2.094 33.957 31.823 0.068 0.000 1.003 98 V HN 0.691 nan 8.190 nan 0.000 0.451 99 E N 3.745 123.948 120.200 0.004 0.000 2.176 99 E HA 0.605 4.954 4.350 -0.000 0.000 0.267 99 E C -1.583 174.978 176.600 -0.065 0.000 0.893 99 E CA -0.349 56.039 56.400 -0.020 0.000 0.761 99 E CB 1.780 31.456 29.700 -0.040 0.000 1.133 99 E HN 0.331 nan 8.360 nan 0.000 0.409 100 V N 6.051 125.909 119.914 -0.093 0.000 2.462 100 V HA 0.340 4.459 4.120 -0.000 0.000 0.288 100 V C -0.208 175.767 176.094 -0.198 0.000 1.020 100 V CA -0.613 61.523 62.300 -0.273 0.000 0.857 100 V CB 1.227 32.581 31.823 -0.782 0.000 1.013 100 V HN 0.905 nan 8.190 nan 0.000 0.431 101 D N 4.284 124.591 120.400 -0.156 0.000 4.370 101 D HA -0.178 4.461 4.640 -0.000 0.000 0.135 101 D C 1.236 177.490 176.300 -0.076 0.000 0.780 101 D CA 1.955 55.895 54.000 -0.101 0.000 1.097 101 D CB -1.049 39.691 40.800 -0.099 0.000 0.577 101 D HN 0.934 nan 8.370 nan 0.000 0.570 102 G N 0.689 109.449 108.800 -0.067 0.000 4.250 102 G HA2 0.462 4.422 3.960 -0.000 0.000 0.295 102 G HA3 0.462 4.422 3.960 -0.000 0.000 0.295 102 G C -0.188 174.661 174.900 -0.085 0.000 1.081 102 G CA -0.168 44.893 45.100 -0.065 0.000 0.854 102 G HN 0.157 nan 8.290 nan 0.000 0.524 103 K N 0.536 120.877 120.400 -0.099 0.000 2.318 103 K HA 0.472 4.792 4.320 -0.000 0.000 0.249 103 K C -0.722 175.682 176.600 -0.327 0.000 0.942 103 K CA -0.634 55.523 56.287 -0.215 0.000 0.808 103 K CB 2.459 34.815 32.500 -0.240 0.000 1.189 103 K HN 0.098 nan 8.250 nan 0.000 0.428 104 E N 1.536 121.464 120.200 -0.455 0.000 2.191 104 E HA 0.331 4.681 4.350 -0.000 0.000 0.278 104 E C -1.245 174.998 176.600 -0.594 0.000 0.972 104 E CA -0.566 55.629 56.400 -0.342 0.000 0.804 104 E CB 1.165 30.751 29.700 -0.190 0.000 1.110 104 E HN 0.350 nan 8.360 nan 0.000 0.394 105 Y N -0.476 119.819 120.300 -0.008 0.000 2.581 105 Y HA 0.405 4.954 4.550 -0.000 0.000 0.345 105 Y C 0.638 176.556 175.900 0.030 0.000 1.036 105 Y CA -0.778 57.347 58.100 0.042 0.000 1.042 105 Y CB 1.701 40.227 38.460 0.111 0.000 1.289 105 Y HN 0.616 nan 8.280 nan 0.000 0.471 106 A N 0.658 123.595 122.820 0.194 0.000 1.887 106 A HA 0.322 4.642 4.320 -0.000 0.000 0.212 106 A C -0.001 177.651 177.584 0.112 0.000 1.198 106 A CA 0.856 52.952 52.037 0.097 0.000 0.628 106 A CB 0.024 19.037 19.000 0.021 0.000 0.847 106 A HN 0.364 nan 8.150 nan 0.000 0.449 107 V N -0.679 119.321 119.914 0.144 0.000 2.531 107 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 107 V C -1.450 174.735 176.094 0.151 0.000 1.034 107 V CA -0.525 61.840 62.300 0.109 0.000 0.865 107 V CB 1.482 33.321 31.823 0.027 0.000 0.995 107 V HN 0.395 nan 8.190 nan 0.000 0.424 108 Y N 5.974 126.249 120.300 -0.041 0.000 2.345 108 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 108 Y C -0.616 175.246 175.900 -0.063 0.000 0.959 108 Y CA -0.974 57.014 58.100 -0.188 0.000 1.204 108 Y CB 1.047 39.258 38.460 -0.416 0.000 1.135 108 Y HN 0.444 nan 8.280 nan 0.000 0.477 109 I N 6.305 126.597 120.570 -0.463 0.000 2.321 109 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 109 I C 1.012 176.796 176.117 -0.556 0.000 0.998 109 I CA -0.335 60.760 61.300 -0.343 0.000 1.227 109 I CB 0.761 38.635 38.000 -0.209 0.000 1.368 109 I HN 0.829 nan 8.210 nan 0.000 0.466 110 G N 6.523 115.128 108.800 -0.325 0.000 2.525 110 G HA2 0.115 4.075 3.960 -0.000 0.000 0.276 110 G HA3 0.115 4.075 3.960 -0.000 0.000 0.276 110 G C 0.205 175.087 174.900 -0.030 0.000 1.388 110 G CA -0.535 44.493 45.100 -0.120 0.000 1.050 110 G HN 0.631 nan 8.290 nan 0.000 0.520 111 N N 0.003 118.746 118.700 0.071 0.000 2.524 111 N HA 0.110 4.850 4.740 -0.000 0.000 0.283 111 N C 0.009 175.548 175.510 0.049 0.000 1.142 111 N CA -0.047 53.036 53.050 0.054 0.000 0.984 111 N CB 0.693 39.233 38.487 0.088 0.000 1.155 111 N HN 0.617 nan 8.380 nan 0.000 0.467 112 N N -1.594 117.129 118.700 0.038 0.000 2.754 112 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 112 N C -1.249 174.299 175.510 0.064 0.000 1.093 112 N CA 0.051 53.135 53.050 0.057 0.000 0.699 112 N CB -0.926 37.607 38.487 0.077 0.000 1.016 112 N HN 0.171 nan 8.380 nan 0.000 0.552 113 V N 0.345 120.278 119.914 0.032 0.000 2.547 113 V HA 0.502 4.621 4.120 -0.000 0.000 0.299 113 V C 0.344 176.446 176.094 0.012 0.000 1.040 113 V CA -0.468 61.850 62.300 0.029 0.000 0.913 113 V CB 2.048 33.863 31.823 -0.013 0.000 0.992 113 V HN 0.167 nan 8.190 nan 0.000 0.449 114 S N 5.369 121.080 115.700 0.019 0.000 2.456 114 S HA 0.610 5.080 4.470 -0.000 0.000 0.316 114 S C -0.498 173.990 174.600 -0.187 0.000 1.089 114 S CA -0.477 57.703 58.200 -0.033 0.000 1.101 114 S CB 0.824 64.088 63.200 0.106 0.000 0.995 114 S HN 0.506 nan 8.310 nan 0.000 0.468 115 L N 3.355 124.474 121.223 -0.173 0.000 2.297 115 L HA 0.496 4.836 4.340 -0.000 0.000 0.277 115 L C 0.675 177.397 176.870 -0.247 0.000 1.040 115 L CA -0.610 54.107 54.840 -0.205 0.000 0.867 115 L CB 0.532 42.516 42.059 -0.125 0.000 1.244 115 L HN 0.696 nan 8.230 nan 0.000 0.433 116 A N 2.835 125.435 122.820 -0.366 0.000 2.366 116 A HA 0.229 4.548 4.320 -0.000 0.000 0.250 116 A C 0.303 177.751 177.584 -0.228 0.000 1.099 116 A CA -0.414 51.407 52.037 -0.360 0.000 0.794 116 A CB 0.078 18.864 19.000 -0.356 0.000 1.056 116 A HN 0.665 nan 8.150 nan 0.000 0.499 117 H N 0.483 119.552 119.070 -0.001 0.000 3.167 117 H HA -0.023 4.533 4.556 -0.000 0.000 0.306 117 H C 0.292 175.626 175.328 0.010 0.000 0.965 117 H CA 1.386 57.443 56.048 0.014 0.000 1.408 117 H CB 0.008 29.791 29.762 0.036 0.000 1.406 117 H HN 0.783 nan 8.280 nan 0.000 0.576 118 Q N -0.407 119.460 119.800 0.112 0.000 2.362 118 Q HA -0.214 4.126 4.340 -0.000 0.000 0.220 118 Q C 0.417 176.450 176.000 0.056 0.000 0.713 118 Q CA 0.957 56.804 55.803 0.073 0.000 1.345 118 Q CB -1.287 27.496 28.738 0.074 0.000 1.570 118 Q HN 0.824 nan 8.270 nan 0.000 0.701 119 S N -0.089 115.632 115.700 0.035 0.000 2.626 119 S HA 0.390 4.860 4.470 -0.000 0.000 0.257 119 S C -0.007 174.639 174.600 0.077 0.000 1.288 119 S CA -0.249 57.977 58.200 0.044 0.000 0.980 119 S CB 1.930 65.115 63.200 -0.024 0.000 0.975 119 S HN 0.341 nan 8.310 nan 0.000 0.577 120 Q N -0.509 119.373 119.800 0.137 0.000 2.320 120 Q HA 0.559 4.899 4.340 -0.000 0.000 0.272 120 Q C -2.382 173.685 176.000 0.111 0.000 1.023 120 Q CA -0.729 55.177 55.803 0.172 0.000 0.855 120 Q CB 2.032 30.973 28.738 0.338 0.000 1.367 120 Q HN 0.654 nan 8.270 nan 0.000 0.406 121 V N 3.842 123.787 119.914 0.052 0.000 2.443 121 V HA 0.389 4.509 4.120 -0.000 0.000 0.293 121 V C -0.860 175.253 176.094 0.032 0.000 1.021 121 V CA -0.671 61.621 62.300 -0.013 0.000 0.848 121 V CB 1.488 33.294 31.823 -0.027 0.000 0.998 121 V HN 0.709 nan 8.190 nan 0.000 0.424 122 H N 3.286 122.337 119.070 -0.031 0.000 2.539 122 H HA 0.563 5.118 4.556 -0.000 0.000 0.332 122 H C 0.274 175.717 175.328 0.192 0.000 1.031 122 H CA -0.023 56.066 56.048 0.069 0.000 1.206 122 H CB 2.018 31.763 29.762 -0.028 0.000 1.446 122 H HN 0.783 nan 8.280 nan 0.000 0.496 123 G N 4.740 113.551 108.800 0.019 0.000 2.594 123 G HA2 0.141 4.101 3.960 -0.000 0.000 0.243 123 G HA3 0.141 4.101 3.960 -0.000 0.000 0.243 123 G C -2.502 172.600 174.900 0.338 0.000 1.229 123 G CA -1.034 44.144 45.100 0.131 0.000 0.843 123 G HN 0.467 nan 8.290 nan 0.000 0.578 124 P HA 0.393 nan 4.420 nan 0.000 0.271 124 P C -0.498 176.825 177.300 0.039 0.000 1.226 124 P CA 0.123 63.257 63.100 0.056 0.000 0.765 124 P CB 1.315 33.012 31.700 -0.005 0.000 0.835 125 A N 2.568 125.418 122.820 0.051 0.000 2.594 125 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 125 A C -1.659 175.962 177.584 0.062 0.000 1.061 125 A CA -0.496 51.562 52.037 0.035 0.000 0.689 125 A CB 1.443 20.464 19.000 0.035 0.000 1.280 125 A HN 0.553 nan 8.150 nan 0.000 0.406 126 A N 0.526 123.378 122.820 0.054 0.000 2.422 126 A HA 0.749 5.068 4.320 -0.000 0.000 0.302 126 A C -1.340 176.297 177.584 0.087 0.000 1.041 126 A CA -0.500 51.603 52.037 0.110 0.000 0.708 126 A CB 1.641 20.692 19.000 0.085 0.000 1.257 126 A HN 1.615 nan 8.150 nan 0.000 0.414 127 V N 2.261 122.247 119.914 0.120 0.000 2.376 127 V HA 0.590 4.710 4.120 -0.000 0.000 0.287 127 V C 0.971 177.136 176.094 0.119 0.000 1.015 127 V CA -0.170 62.174 62.300 0.073 0.000 0.834 127 V CB 1.300 33.133 31.823 0.016 0.000 1.001 127 V HN 1.242 nan 8.190 nan 0.000 0.428 128 G N 2.742 111.606 108.800 0.107 0.000 2.636 128 G HA2 0.288 4.247 3.960 -0.000 0.000 0.246 128 G HA3 0.288 4.247 3.960 -0.000 0.000 0.246 128 G C -0.293 174.671 174.900 0.107 0.000 1.216 128 G CA -0.374 44.797 45.100 0.120 0.000 0.854 128 G HN 0.664 nan 8.290 nan 0.000 0.572 129 D N 0.462 120.931 120.400 0.115 0.000 2.478 129 D HA 0.099 4.739 4.640 -0.000 0.000 0.234 129 D C 0.599 176.955 176.300 0.092 0.000 1.154 129 D CA 0.707 54.767 54.000 0.099 0.000 0.874 129 D CB 0.381 41.240 40.800 0.098 0.000 1.198 129 D HN 0.468 nan 8.370 nan 0.000 0.455 130 D N 0.022 120.477 120.400 0.093 0.000 2.772 130 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 130 D C -0.454 175.923 176.300 0.127 0.000 1.143 130 D CA 0.871 54.936 54.000 0.108 0.000 0.700 130 D CB -1.535 39.326 40.800 0.102 0.000 1.076 130 D HN 0.224 nan 8.370 nan 0.000 0.430 131 T N 0.416 115.044 114.554 0.122 0.000 2.888 131 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 131 T C -0.297 174.514 174.700 0.184 0.000 1.017 131 T CA -0.572 61.615 62.100 0.145 0.000 1.022 131 T CB 1.511 70.438 68.868 0.099 0.000 1.013 131 T HN 0.112 nan 8.240 nan 0.000 0.465 132 F N 4.285 124.270 119.950 0.058 0.000 2.404 132 F HA 0.568 5.094 4.527 -0.000 0.000 0.354 132 F C -0.878 174.938 175.800 0.028 0.000 1.122 132 F CA -1.232 56.796 58.000 0.047 0.000 1.080 132 F CB 0.526 39.567 39.000 0.069 0.000 1.131 132 F HN 0.267 nan 8.300 nan 0.000 0.471 133 I N 6.410 126.704 120.570 -0.460 0.000 2.328 133 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 133 I C 0.902 176.614 176.117 -0.674 0.000 1.012 133 I CA -0.397 60.684 61.300 -0.365 0.000 1.195 133 I CB 0.372 38.247 38.000 -0.208 0.000 1.350 133 I HN 0.712 nan 8.210 nan 0.000 0.464 134 G N 5.970 114.508 108.800 -0.437 0.000 2.684 134 G HA2 0.316 4.276 3.960 -0.000 0.000 0.255 134 G HA3 0.316 4.276 3.960 -0.000 0.000 0.255 134 G C 0.201 175.028 174.900 -0.123 0.000 1.219 134 G CA -0.668 44.257 45.100 -0.291 0.000 0.901 134 G HN 0.460 nan 8.290 nan 0.000 0.548 135 M N 0.237 119.858 119.600 0.035 0.000 2.260 135 M HA 0.092 4.572 4.480 -0.000 0.000 0.348 135 M C 1.087 177.431 176.300 0.074 0.000 1.342 135 M CA 1.072 56.424 55.300 0.087 0.000 1.040 135 M CB 0.157 32.871 32.600 0.190 0.000 1.810 135 M HN 0.753 nan 8.290 nan 0.000 0.453 136 Q N -1.073 118.766 119.800 0.066 0.000 2.452 136 Q HA -0.239 4.100 4.340 -0.000 0.000 0.248 136 Q C -0.209 175.835 176.000 0.073 0.000 0.874 136 Q CA 0.609 56.449 55.803 0.063 0.000 1.208 136 Q CB -1.713 27.060 28.738 0.058 0.000 1.569 136 Q HN 0.910 nan 8.270 nan 0.000 0.579 137 A N 0.190 123.051 122.820 0.068 0.000 2.246 137 A HA 0.755 5.074 4.320 -0.000 0.000 0.291 137 A C -0.546 177.156 177.584 0.197 0.000 1.103 137 A CA -0.091 52.007 52.037 0.101 0.000 0.844 137 A CB 0.620 19.644 19.000 0.040 0.000 1.136 137 A HN 0.272 nan 8.150 nan 0.000 0.500 138 F N -0.019 119.942 119.950 0.018 0.000 2.574 138 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 138 F C -1.242 174.599 175.800 0.069 0.000 1.130 138 F CA -0.796 57.228 58.000 0.040 0.000 0.936 138 F CB 1.962 40.986 39.000 0.040 0.000 1.219 138 F HN 0.338 nan 8.300 nan 0.000 0.445 139 V N 6.825 126.434 119.914 -0.508 0.000 2.577 139 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 139 V C -1.568 174.204 176.094 -0.536 0.000 1.042 139 V CA -0.770 61.294 62.300 -0.392 0.000 0.872 139 V CB 1.760 33.489 31.823 -0.156 0.000 0.998 139 V HN 0.598 nan 8.190 nan 0.000 0.423 140 F N 4.316 123.914 119.950 -0.585 0.000 2.604 140 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 140 F C 0.202 175.913 175.800 -0.149 0.000 1.136 140 F CA -1.463 56.311 58.000 -0.377 0.000 0.989 140 F CB 1.701 40.408 39.000 -0.489 0.000 1.258 140 F HN 0.590 nan 8.300 nan 0.000 0.451 141 K N 2.691 122.833 120.400 -0.430 0.000 3.096 141 K HA -0.131 4.188 4.320 -0.000 0.000 0.266 141 K C -0.810 175.649 176.600 -0.236 0.000 1.043 141 K CA 1.138 57.150 56.287 -0.459 0.000 0.758 141 K CB -1.487 30.552 32.500 -0.769 0.000 1.260 141 K HN 0.572 nan 8.250 nan 0.000 0.481 142 S N -0.194 115.424 115.700 -0.137 0.000 2.618 142 S HA 0.477 4.946 4.470 -0.000 0.000 0.277 142 S C -0.947 173.624 174.600 -0.049 0.000 1.138 142 S CA -1.117 57.030 58.200 -0.088 0.000 0.844 142 S CB 2.252 65.404 63.200 -0.079 0.000 1.127 142 S HN 0.194 nan 8.310 nan 0.000 0.474 143 K N 1.764 122.143 120.400 -0.036 0.000 2.483 143 K HA 0.536 4.856 4.320 -0.000 0.000 0.256 143 K C -1.416 175.180 176.600 -0.007 0.000 0.961 143 K CA -0.441 55.837 56.287 -0.015 0.000 0.873 143 K CB 1.642 34.130 32.500 -0.020 0.000 1.107 143 K HN 0.313 nan 8.250 nan 0.000 0.432 144 V N 2.842 122.761 119.914 0.008 0.000 2.407 144 V HA 0.259 4.378 4.120 -0.000 0.000 0.278 144 V C 0.992 177.103 176.094 0.029 0.000 1.037 144 V CA -0.582 61.727 62.300 0.015 0.000 0.900 144 V CB 1.275 33.108 31.823 0.017 0.000 0.983 144 V HN 0.914 nan 8.190 nan 0.000 0.459 145 G N 4.458 113.274 108.800 0.026 0.000 2.631 145 G HA2 0.100 4.060 3.960 -0.000 0.000 0.271 145 G HA3 0.100 4.060 3.960 -0.000 0.000 0.271 145 G C 0.184 175.115 174.900 0.052 0.000 1.302 145 G CA -0.626 44.494 45.100 0.033 0.000 1.002 145 G HN 0.848 nan 8.290 nan 0.000 0.519 146 N N -0.550 118.183 118.700 0.054 0.000 2.483 146 N HA 0.010 4.750 4.740 -0.000 0.000 0.269 146 N C -0.138 175.417 175.510 0.076 0.000 1.209 146 N CA -0.290 52.801 53.050 0.069 0.000 0.969 146 N CB 0.617 39.143 38.487 0.066 0.000 1.173 146 N HN 0.601 nan 8.380 nan 0.000 0.475 147 N N -1.122 117.633 118.700 0.092 0.000 2.721 147 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 147 N C -0.770 174.814 175.510 0.123 0.000 1.072 147 N CA 0.529 53.644 53.050 0.108 0.000 0.710 147 N CB -1.535 37.010 38.487 0.096 0.000 0.993 147 N HN 0.490 nan 8.380 nan 0.000 0.547 148 C N -0.229 119.147 119.300 0.126 0.000 2.325 148 C HA 0.714 5.173 4.460 -0.000 0.000 0.370 148 C C 0.916 176.022 174.990 0.193 0.000 1.217 148 C CA -0.527 58.575 59.018 0.139 0.000 2.254 148 C CB 2.105 29.904 27.740 0.099 0.000 2.282 148 C HN 0.156 nan 8.230 nan 0.000 0.564 149 V N 2.356 122.404 119.914 0.224 0.000 2.524 149 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 149 V C -0.955 175.260 176.094 0.201 0.000 1.035 149 V CA -0.260 62.198 62.300 0.263 0.000 0.867 149 V CB 1.464 33.471 31.823 0.308 0.000 1.004 149 V HN 0.572 nan 8.190 nan 0.000 0.426 150 L N 5.040 126.355 121.223 0.153 0.000 2.264 150 L HA 0.446 4.786 4.340 -0.000 0.000 0.287 150 L C 0.672 177.576 176.870 0.056 0.000 1.039 150 L CA 0.380 55.272 54.840 0.086 0.000 0.829 150 L CB 0.916 42.997 42.059 0.038 0.000 1.211 150 L HN 0.625 nan 8.230 nan 0.000 0.427 151 E N 4.666 124.862 120.200 -0.007 0.000 2.410 151 E HA 0.113 4.463 4.350 -0.000 0.000 0.255 151 E C -2.172 174.439 176.600 0.018 0.000 1.194 151 E CA -1.715 54.598 56.400 -0.146 0.000 0.955 151 E CB 0.077 29.689 29.700 -0.148 0.000 0.988 151 E HN 0.332 nan 8.360 nan 0.000 0.461 152 P HA -0.092 nan 4.420 nan 0.000 0.262 152 P C -0.431 176.921 177.300 0.086 0.000 1.182 152 P CA 0.537 63.702 63.100 0.108 0.000 0.761 152 P CB 0.439 32.234 31.700 0.158 0.000 0.795 153 R N -0.851 119.696 120.500 0.078 0.000 3.951 153 R HA -0.129 4.211 4.340 -0.000 0.000 0.352 153 R C 0.320 176.666 176.300 0.078 0.000 1.178 153 R CA 1.138 57.281 56.100 0.073 0.000 0.949 153 R CB -2.556 27.784 30.300 0.066 0.000 1.452 153 R HN 0.735 nan 8.270 nan 0.000 0.540 154 S N -0.552 115.196 115.700 0.080 0.000 2.669 154 S HA 0.836 5.306 4.470 -0.000 0.000 0.270 154 S C 0.164 174.830 174.600 0.109 0.000 1.225 154 S CA -0.075 58.175 58.200 0.083 0.000 0.991 154 S CB 2.608 65.852 63.200 0.074 0.000 0.987 154 S HN 0.535 nan 8.310 nan 0.000 0.552 155 A N -0.159 122.729 122.820 0.113 0.000 2.574 155 A HA 0.816 5.135 4.320 -0.000 0.000 0.297 155 A C -0.835 176.811 177.584 0.103 0.000 1.062 155 A CA -0.505 51.630 52.037 0.163 0.000 0.686 155 A CB 1.193 20.351 19.000 0.263 0.000 1.285 155 A HN 1.779 nan 8.150 nan 0.000 0.403 156 A N 1.821 124.682 122.820 0.067 0.000 2.340 156 A HA 0.737 5.057 4.320 -0.000 0.000 0.297 156 A C -0.926 176.661 177.584 0.005 0.000 1.195 156 A CA -0.203 51.846 52.037 0.021 0.000 0.769 156 A CB 0.157 19.150 19.000 -0.011 0.000 1.163 156 A HN 0.752 nan 8.150 nan 0.000 0.472 157 I N 2.154 122.745 120.570 0.034 0.000 2.439 157 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 157 I C 1.062 177.152 176.117 -0.046 0.000 1.021 157 I CA -0.119 61.198 61.300 0.028 0.000 1.091 157 I CB 1.926 40.022 38.000 0.160 0.000 1.242 157 I HN 1.034 nan 8.210 nan 0.000 0.439 158 G N 4.592 113.311 108.800 -0.134 0.000 2.160 158 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.251 158 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.251 158 G C -0.126 174.723 174.900 -0.085 0.000 1.008 158 G CA 0.283 45.303 45.100 -0.133 0.000 0.724 158 G HN 0.789 nan 8.290 nan 0.000 0.514 159 V N -4.340 115.531 119.914 -0.072 0.000 3.141 159 V HA 0.952 5.072 4.120 -0.000 0.000 0.312 159 V C 0.027 176.094 176.094 -0.046 0.000 1.157 159 V CA -0.525 61.745 62.300 -0.050 0.000 1.041 159 V CB 2.023 33.825 31.823 -0.034 0.000 1.071 159 V HN 0.378 nan 8.190 nan 0.000 0.441 160 T N 4.187 118.719 114.554 -0.037 0.000 2.756 160 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 160 T C -0.342 174.343 174.700 -0.025 0.000 0.985 160 T CA -0.143 61.938 62.100 -0.031 0.000 0.955 160 T CB 0.594 69.444 68.868 -0.029 0.000 0.930 160 T HN 0.551 nan 8.240 nan 0.000 0.451 161 I N 6.099 126.658 120.570 -0.018 0.000 2.312 161 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 161 I C -2.128 173.984 176.117 -0.009 0.000 1.031 161 I CA -3.440 57.851 61.300 -0.015 0.000 1.293 161 I CB 0.364 38.361 38.000 -0.004 0.000 1.403 161 I HN 0.274 nan 8.210 nan 0.000 0.484 162 P HA 0.046 nan 4.420 nan 0.000 0.269 162 P C -0.448 176.854 177.300 0.004 0.000 1.215 162 P CA -0.221 62.873 63.100 -0.009 0.000 0.780 162 P CB 0.505 32.194 31.700 -0.018 0.000 0.898 163 D N 1.023 121.430 120.400 0.011 0.000 2.478 163 D HA 0.171 4.811 4.640 -0.000 0.000 0.234 163 D C 1.567 177.884 176.300 0.030 0.000 1.154 163 D CA 1.650 55.666 54.000 0.026 0.000 0.874 163 D CB -0.209 40.606 40.800 0.026 0.000 1.198 163 D HN 0.686 nan 8.370 nan 0.000 0.455 164 G N 1.242 110.072 108.800 0.050 0.000 2.203 164 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G C 0.310 175.243 174.900 0.055 0.000 1.012 164 G CA 0.198 45.335 45.100 0.062 0.000 0.749 164 G HN 0.385 nan 8.290 nan 0.000 0.512 165 R N -0.926 119.597 120.500 0.039 0.000 2.782 165 R HA 0.729 5.069 4.340 -0.000 0.000 0.258 165 R C 0.032 176.373 176.300 0.068 0.000 1.055 165 R CA -0.653 55.444 56.100 -0.005 0.000 1.065 165 R CB 0.975 31.236 30.300 -0.064 0.000 1.172 165 R HN 0.575 nan 8.270 nan 0.000 0.510 166 Y N -2.071 118.164 120.300 -0.108 0.000 2.576 166 Y HA 0.709 5.259 4.550 -0.000 0.000 0.346 166 Y C -0.602 175.257 175.900 -0.068 0.000 1.018 166 Y CA -1.260 56.788 58.100 -0.087 0.000 1.050 166 Y CB 1.361 39.715 38.460 -0.178 0.000 1.280 166 Y HN 0.345 nan 8.280 nan 0.000 0.474 167 I N 3.574 124.235 120.570 0.151 0.000 2.382 167 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 167 I C -2.569 173.660 176.117 0.187 0.000 1.002 167 I CA -2.427 58.913 61.300 0.067 0.000 1.135 167 I CB 1.827 39.858 38.000 0.051 0.000 1.288 167 I HN 0.374 nan 8.210 nan 0.000 0.448 168 P HA -0.020 nan 4.420 nan 0.000 0.266 168 P C -0.236 177.150 177.300 0.142 0.000 1.193 168 P CA -0.150 63.085 63.100 0.226 0.000 0.770 168 P CB 0.537 32.333 31.700 0.161 0.000 0.836 169 A N 2.905 125.809 122.820 0.140 0.000 2.567 169 A HA 0.369 4.688 4.320 -0.000 0.000 0.240 169 A C 1.644 179.282 177.584 0.090 0.000 1.053 169 A CA 0.924 53.025 52.037 0.107 0.000 0.755 169 A CB -1.501 17.571 19.000 0.120 0.000 0.978 169 A HN 0.885 nan 8.150 nan 0.000 0.507 170 G N 1.302 110.148 108.800 0.077 0.000 2.253 170 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 170 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 170 G C 0.456 175.392 174.900 0.059 0.000 0.998 170 G CA 0.527 45.665 45.100 0.064 0.000 0.621 170 G HN 1.299 nan 8.290 nan 0.000 0.524 171 M N 1.983 121.620 119.600 0.062 0.000 2.188 171 M HA 0.544 5.024 4.480 -0.000 0.000 0.354 171 M C -0.245 176.088 176.300 0.055 0.000 1.342 171 M CA -0.177 55.153 55.300 0.051 0.000 1.117 171 M CB 0.951 33.576 32.600 0.042 0.000 1.670 171 M HN -0.022 nan 8.290 nan 0.000 0.466 172 V N 6.794 126.739 119.914 0.052 0.000 2.328 172 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 172 V C -0.385 175.740 176.094 0.051 0.000 1.021 172 V CA -0.705 61.635 62.300 0.067 0.000 0.838 172 V CB 1.200 33.064 31.823 0.069 0.000 0.999 172 V HN 0.658 nan 8.190 nan 0.000 0.447 173 V N 5.088 125.031 119.914 0.048 0.000 2.348 173 V HA 0.311 4.431 4.120 -0.000 0.000 0.270 173 V C 1.090 177.202 176.094 0.029 0.000 1.037 173 V CA 0.251 62.566 62.300 0.025 0.000 0.872 173 V CB 1.154 32.983 31.823 0.009 0.000 1.002 173 V HN 1.024 nan 8.190 nan 0.000 0.464 174 T N -0.658 113.909 114.554 0.022 0.000 3.043 174 T HA 0.192 4.542 4.350 -0.000 0.000 0.272 174 T C 0.553 175.253 174.700 -0.000 0.000 0.990 174 T CA 0.315 62.427 62.100 0.019 0.000 0.897 174 T CB 0.326 69.213 68.868 0.032 0.000 1.111 174 T HN 0.669 nan 8.240 nan 0.000 0.529 175 S N 0.295 115.991 115.700 -0.005 0.000 2.513 175 S HA 0.504 4.974 4.470 -0.000 0.000 0.299 175 S C 0.706 175.294 174.600 -0.019 0.000 1.087 175 S CA -0.652 57.540 58.200 -0.013 0.000 1.012 175 S CB 2.453 65.647 63.200 -0.010 0.000 1.044 175 S HN -0.034 nan 8.310 nan 0.000 0.485 176 Q N 2.394 122.180 119.800 -0.023 0.000 2.170 176 Q HA 0.052 4.392 4.340 -0.000 0.000 0.203 176 Q C 2.066 178.050 176.000 -0.025 0.000 0.976 176 Q CA 2.232 58.020 55.803 -0.026 0.000 0.858 176 Q CB -0.858 27.863 28.738 -0.027 0.000 0.907 176 Q HN 0.977 nan 8.270 nan 0.000 0.433 177 A N 0.269 123.075 122.820 -0.022 0.000 1.902 177 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 177 A C 2.013 179.582 177.584 -0.026 0.000 1.181 177 A CA 1.786 53.810 52.037 -0.022 0.000 0.623 177 A CB -0.699 18.290 19.000 -0.018 0.000 0.818 177 A HN 0.601 nan 8.150 nan 0.000 0.443 178 E N -0.128 120.057 120.200 -0.024 0.000 2.107 178 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 178 E C 1.995 178.572 176.600 -0.038 0.000 0.982 178 E CA 1.071 57.454 56.400 -0.029 0.000 0.809 178 E CB -0.321 29.366 29.700 -0.021 0.000 0.756 178 E HN 0.469 nan 8.360 nan 0.000 0.459 179 A N 1.172 123.972 122.820 -0.035 0.000 1.933 179 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 179 A C 1.824 179.379 177.584 -0.047 0.000 1.175 179 A CA 1.773 53.786 52.037 -0.040 0.000 0.628 179 A CB -0.586 18.394 19.000 -0.032 0.000 0.814 179 A HN 0.302 nan 8.150 nan 0.000 0.444 180 D N -0.289 120.087 120.400 -0.041 0.000 2.218 180 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 180 D C 1.355 177.625 176.300 -0.050 0.000 0.976 180 D CA 1.153 55.129 54.000 -0.041 0.000 0.853 180 D CB -0.117 40.663 40.800 -0.033 0.000 0.939 180 D HN 0.497 nan 8.370 nan 0.000 0.481 181 K N -0.142 120.223 120.400 -0.057 0.000 2.397 181 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 181 K C 0.389 176.927 176.600 -0.103 0.000 1.022 181 K CA -0.255 55.990 56.287 -0.068 0.000 1.141 181 K CB 0.641 33.108 32.500 -0.055 0.000 0.857 181 K HN 0.063 nan 8.250 nan 0.000 0.514 182 L N 2.762 123.913 121.223 -0.120 0.000 2.482 182 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 182 L C -1.833 174.880 176.870 -0.262 0.000 1.228 182 L CA -1.668 53.054 54.840 -0.196 0.000 0.827 182 L CB -0.055 41.895 42.059 -0.181 0.000 1.099 182 L HN -0.008 nan 8.230 nan 0.000 0.494 183 P HA 0.055 nan 4.420 nan 0.000 0.274 183 P C -1.122 175.910 177.300 -0.446 0.000 1.237 183 P CA -0.377 62.431 63.100 -0.488 0.000 0.793 183 P CB 0.662 31.928 31.700 -0.723 0.000 0.977 184 E N 0.678 120.755 120.200 -0.204 0.000 2.242 184 E HA 0.284 4.634 4.350 -0.000 0.000 0.275 184 E C -0.845 175.790 176.600 0.058 0.000 1.002 184 E CA -0.941 55.425 56.400 -0.056 0.000 0.841 184 E CB 1.203 30.888 29.700 -0.025 0.000 1.109 184 E HN 0.076 nan 8.360 nan 0.000 0.394 185 V N 3.813 123.786 119.914 0.099 0.000 2.521 185 V HA 0.155 4.275 4.120 -0.000 0.000 0.286 185 V C 0.520 176.681 176.094 0.111 0.000 1.034 185 V CA 0.412 62.780 62.300 0.115 0.000 1.045 185 V CB 0.640 32.574 31.823 0.185 0.000 0.974 185 V HN 0.860 nan 8.190 nan 0.000 0.480 186 T N -0.092 114.543 114.554 0.134 0.000 2.887 186 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 186 T C 0.705 175.458 174.700 0.088 0.000 1.087 186 T CA -0.709 61.451 62.100 0.101 0.000 1.009 186 T CB 1.738 70.656 68.868 0.084 0.000 1.203 186 T HN 0.448 nan 8.240 nan 0.000 0.518 187 D N 0.934 121.371 120.400 0.062 0.000 2.149 187 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 187 D C 1.555 177.840 176.300 -0.024 0.000 1.001 187 D CA 2.005 56.024 54.000 0.032 0.000 0.849 187 D CB -0.035 40.807 40.800 0.069 0.000 0.939 187 D HN 0.842 nan 8.370 nan 0.000 0.449 188 D N -0.806 119.606 120.400 0.020 0.000 2.349 188 D HA -0.162 4.478 4.640 -0.000 0.000 0.224 188 D C 0.801 177.108 176.300 0.011 0.000 1.029 188 D CA -0.286 53.716 54.000 0.004 0.000 0.879 188 D CB -0.631 40.186 40.800 0.029 0.000 0.906 188 D HN 0.198 nan 8.370 nan 0.000 0.528 189 Y N 1.824 122.055 120.300 -0.116 0.000 2.511 189 Y HA 0.329 4.878 4.550 -0.000 0.000 0.332 189 Y C 1.508 177.280 175.900 -0.212 0.000 1.177 189 Y CA -0.483 57.524 58.100 -0.156 0.000 1.422 189 Y CB 1.192 39.546 38.460 -0.177 0.000 1.271 189 Y HN -0.045 nan 8.280 nan 0.000 0.550 190 A N 5.041 127.472 122.820 -0.650 0.000 1.940 190 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 190 A C 1.179 178.179 177.584 -0.973 0.000 1.176 190 A CA 1.747 53.361 52.037 -0.705 0.000 0.631 190 A CB -1.065 17.598 19.000 -0.562 0.000 0.814 190 A HN 0.859 nan 8.150 nan 0.000 0.446 191 Y N 0.417 119.809 120.300 -1.513 0.000 2.532 191 Y HA 0.098 4.647 4.550 -0.000 0.000 0.283 191 Y C 2.392 177.935 175.900 -0.594 0.000 1.181 191 Y CA 0.254 57.807 58.100 -0.913 0.000 1.256 191 Y CB -0.101 37.917 38.460 -0.738 0.000 1.112 191 Y HN 0.464 nan 8.280 nan 0.000 0.521 192 S N -0.854 114.571 115.700 -0.459 0.000 2.399 192 S HA -0.197 4.273 4.470 -0.000 0.000 0.231 192 S C 1.214 175.652 174.600 -0.269 0.000 1.022 192 S CA 1.520 59.565 58.200 -0.258 0.000 0.983 192 S CB -0.293 62.687 63.200 -0.367 0.000 0.803 192 S HN 0.466 nan 8.310 nan 0.000 0.480 193 H N 0.596 119.613 119.070 -0.089 0.000 2.652 193 H HA 0.354 4.909 4.556 -0.000 0.000 0.274 193 H C 1.719 176.995 175.328 -0.088 0.000 1.021 193 H CA 0.553 56.561 56.048 -0.066 0.000 1.187 193 H CB -0.518 29.194 29.762 -0.083 0.000 1.505 193 H HN 0.405 nan 8.280 nan 0.000 0.530 194 T N 1.108 115.618 114.554 -0.074 0.000 2.652 194 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 194 T C 2.072 176.723 174.700 -0.083 0.000 1.039 194 T CA 1.860 63.858 62.100 -0.171 0.000 1.153 194 T CB -0.080 68.558 68.868 -0.384 0.000 0.863 194 T HN 0.351 nan 8.240 nan 0.000 0.428 195 N N 0.788 119.485 118.700 -0.006 0.000 2.120 195 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 195 N C 1.861 177.452 175.510 0.135 0.000 1.024 195 N CA 1.593 54.726 53.050 0.139 0.000 0.852 195 N CB -0.155 38.457 38.487 0.208 0.000 1.003 195 N HN 0.552 nan 8.380 nan 0.000 0.424 196 E N -0.520 119.746 120.200 0.110 0.000 2.085 196 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 196 E C 1.756 178.426 176.600 0.117 0.000 0.994 196 E CA 1.191 57.657 56.400 0.110 0.000 0.801 196 E CB -0.230 29.518 29.700 0.080 0.000 0.743 196 E HN 0.477 nan 8.360 nan 0.000 0.453 197 A N 0.394 123.258 122.820 0.073 0.000 1.902 197 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 197 A C 2.389 180.057 177.584 0.139 0.000 1.181 197 A CA 1.387 53.465 52.037 0.067 0.000 0.623 197 A CB -0.560 18.444 19.000 0.007 0.000 0.818 197 A HN 0.232 nan 8.150 nan 0.000 0.443 198 V N -0.461 119.533 119.914 0.134 0.000 2.358 198 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 198 V C 2.566 178.770 176.094 0.183 0.000 1.047 198 V CA 1.889 64.293 62.300 0.173 0.000 1.035 198 V CB -0.665 31.301 31.823 0.238 0.000 0.658 198 V HN 0.366 nan 8.190 nan 0.000 0.452 199 V N -1.007 119.016 119.914 0.182 0.000 2.343 199 V HA -0.300 3.819 4.120 -0.000 0.000 0.247 199 V C 2.183 178.389 176.094 0.188 0.000 1.051 199 V CA 2.404 64.799 62.300 0.159 0.000 1.036 199 V CB -0.753 31.155 31.823 0.142 0.000 0.654 199 V HN 0.638 nan 8.190 nan 0.000 0.451 200 Y N 0.415 120.781 120.300 0.110 0.000 2.128 200 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 200 Y C 2.413 178.451 175.900 0.229 0.000 1.154 200 Y CA 2.019 60.217 58.100 0.164 0.000 1.149 200 Y CB -0.203 38.316 38.460 0.098 0.000 0.976 200 Y HN 0.032 nan 8.280 nan 0.000 0.505 201 V N 0.942 121.049 119.914 0.321 0.000 2.295 201 V HA -0.340 3.780 4.120 -0.000 0.000 0.246 201 V C 2.028 178.215 176.094 0.155 0.000 1.049 201 V CA 2.341 64.766 62.300 0.210 0.000 1.024 201 V CB -0.651 31.275 31.823 0.172 0.000 0.648 201 V HN 0.510 nan 8.190 nan 0.000 0.447 202 N N -0.136 118.645 118.700 0.135 0.000 2.331 202 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 202 N C 1.776 177.321 175.510 0.058 0.000 1.019 202 N CA 1.197 54.310 53.050 0.104 0.000 0.881 202 N CB 0.047 38.590 38.487 0.094 0.000 0.972 202 N HN 0.338 nan 8.380 nan 0.000 0.435 203 V N 1.169 121.090 119.914 0.013 0.000 2.295 203 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 203 V C 1.751 177.725 176.094 -0.200 0.000 1.049 203 V CA 1.728 63.966 62.300 -0.103 0.000 1.024 203 V CB -0.639 31.084 31.823 -0.167 0.000 0.648 203 V HN 0.275 nan 8.190 nan 0.000 0.447 204 H N -0.489 118.485 119.070 -0.159 0.000 2.353 204 H HA -0.073 4.483 4.556 -0.000 0.000 0.300 204 H C 2.150 177.416 175.328 -0.104 0.000 1.090 204 H CA 1.652 57.606 56.048 -0.157 0.000 1.327 204 H CB -0.286 29.359 29.762 -0.195 0.000 1.383 204 H HN 0.269 nan 8.280 nan 0.000 0.508 205 L N -0.237 121.017 121.223 0.052 0.000 2.046 205 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 205 L C 2.704 179.603 176.870 0.049 0.000 1.077 205 L CA 0.906 55.759 54.840 0.021 0.000 0.747 205 L CB -0.508 41.643 42.059 0.153 0.000 0.896 205 L HN 0.358 nan 8.230 nan 0.000 0.432 206 A N -0.142 122.719 122.820 0.068 0.000 1.883 206 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 206 A C 2.214 179.794 177.584 -0.007 0.000 1.186 206 A CA 2.026 54.112 52.037 0.082 0.000 0.624 206 A CB -0.472 18.574 19.000 0.075 0.000 0.822 206 A HN 0.377 nan 8.150 nan 0.000 0.444 207 E N 0.029 120.191 120.200 -0.064 0.000 2.072 207 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 207 E C 2.024 178.561 176.600 -0.105 0.000 0.985 207 E CA 1.489 57.839 56.400 -0.083 0.000 0.801 207 E CB -0.893 28.730 29.700 -0.129 0.000 0.750 207 E HN 0.390 nan 8.360 nan 0.000 0.452 208 G N -0.670 108.040 108.800 -0.149 0.000 2.446 208 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 208 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 208 G C 1.462 176.186 174.900 -0.292 0.000 1.168 208 G CA 1.045 46.011 45.100 -0.223 0.000 0.771 208 G HN 0.382 nan 8.290 nan 0.000 0.551 209 Y N 0.725 120.820 120.300 -0.343 0.000 2.274 209 Y HA -0.034 4.515 4.550 -0.000 0.000 0.290 209 Y C 2.881 178.465 175.900 -0.527 0.000 1.145 209 Y CA 1.038 58.755 58.100 -0.638 0.000 1.203 209 Y CB 0.194 37.786 38.460 -1.447 0.000 0.984 209 Y HN -0.006 nan 8.280 nan 0.000 0.533 210 K N 0.647 120.957 120.400 -0.150 0.000 2.147 210 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 210 K C 1.296 177.914 176.600 0.029 0.000 1.049 210 K CA 1.229 57.549 56.287 0.055 0.000 0.936 210 K CB -0.265 32.277 32.500 0.070 0.000 0.722 210 K HN 0.523 nan 8.250 nan 0.000 0.446 211 E N -0.005 120.178 120.200 -0.028 0.000 2.511 211 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 211 E C 1.182 177.776 176.600 -0.011 0.000 1.066 211 E CA 0.851 57.239 56.400 -0.021 0.000 0.871 211 E CB 0.144 29.817 29.700 -0.044 0.000 0.863 211 E HN 0.356 nan 8.360 nan 0.000 0.520 212 T N -2.686 111.870 114.554 0.004 0.000 3.010 212 T HA 0.063 4.413 4.350 -0.000 0.000 0.257 212 T C 1.055 175.803 174.700 0.079 0.000 1.020 212 T CA -0.083 62.036 62.100 0.033 0.000 0.938 212 T CB 0.334 69.234 68.868 0.053 0.000 1.049 212 T HN 0.050 nan 8.240 nan 0.000 0.522 213 S N 0.000 115.763 115.700 0.106 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 213 S CA 0.000 58.282 58.200 0.136 0.000 1.107 213 S CB 0.000 63.337 63.200 0.229 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517