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 1dee_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRTSQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSAPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.020 54.000 0.033 0.000 0.868 1 D CB 0.000 40.818 40.800 0.030 0.000 0.688 2 I N 2.882 123.480 120.570 0.048 0.000 2.308 2 I HA 0.106 4.282 4.170 0.010 0.000 0.293 2 I C 0.208 176.350 176.117 0.042 0.000 1.078 2 I CA -0.489 60.843 61.300 0.054 0.000 1.292 2 I CB 0.515 38.557 38.000 0.071 0.000 1.423 2 I HN 0.114 nan 8.210 nan 0.000 0.493 3 Q N 7.087 126.914 119.800 0.045 0.000 2.297 3 Q HA 0.290 4.636 4.340 0.010 0.000 0.267 3 Q C -0.354 175.675 176.000 0.047 0.000 1.006 3 Q CA 0.244 56.075 55.803 0.048 0.000 0.896 3 Q CB 1.268 30.035 28.738 0.048 0.000 1.186 3 Q HN 0.486 nan 8.270 nan 0.000 0.392 4 M N 2.374 122.004 119.600 0.050 0.000 2.180 4 M HA 0.333 4.819 4.480 0.010 0.000 0.350 4 M C -0.317 176.026 176.300 0.072 0.000 1.125 4 M CA -0.363 54.965 55.300 0.047 0.000 1.031 4 M CB 1.140 33.760 32.600 0.033 0.000 1.623 4 M HN 0.263 nan 8.290 nan 0.000 0.451 5 T N 2.780 117.382 114.554 0.079 0.000 2.786 5 T HA 0.486 4.842 4.350 0.010 0.000 0.283 5 T C -0.367 174.399 174.700 0.111 0.000 0.992 5 T CA -0.632 61.522 62.100 0.090 0.000 0.954 5 T CB 1.948 70.864 68.868 0.080 0.000 0.934 5 T HN 0.596 nan 8.240 nan 0.000 0.440 6 Q N 1.819 121.691 119.800 0.120 0.000 2.309 6 Q HA 0.680 5.025 4.340 0.010 0.000 0.264 6 Q C -1.234 174.843 176.000 0.129 0.000 1.008 6 Q CA -0.586 55.308 55.803 0.151 0.000 0.853 6 Q CB 1.157 29.995 28.738 0.167 0.000 1.314 6 Q HN 0.709 nan 8.270 nan 0.000 0.448 7 S N 4.331 120.113 115.700 0.137 0.000 2.548 7 S HA 0.595 5.070 4.470 0.010 0.000 0.276 7 S C -2.710 171.948 174.600 0.097 0.000 1.129 7 S CA -0.998 57.262 58.200 0.101 0.000 0.931 7 S CB 1.943 65.193 63.200 0.084 0.000 1.068 7 S HN 0.561 nan 8.310 nan 0.000 0.480 8 P HA 0.410 nan 4.420 nan 0.000 0.280 8 P C 0.143 177.486 177.300 0.073 0.000 1.272 8 P CA -0.608 62.532 63.100 0.065 0.000 0.819 8 P CB 0.959 32.690 31.700 0.052 0.000 1.122 9 S N -0.922 114.814 115.700 0.061 0.000 2.402 9 S HA -0.001 4.475 4.470 0.010 0.000 0.229 9 S C 1.101 175.736 174.600 0.058 0.000 1.021 9 S CA 0.960 59.195 58.200 0.058 0.000 0.974 9 S CB -0.268 62.959 63.200 0.045 0.000 0.800 9 S HN 0.687 nan 8.310 nan 0.000 0.484 10 S N -0.031 115.703 115.700 0.057 0.000 2.537 10 S HA 0.635 5.110 4.470 0.010 0.000 0.270 10 S C -2.165 172.478 174.600 0.072 0.000 1.142 10 S CA -0.990 57.250 58.200 0.067 0.000 0.870 10 S CB 1.205 64.430 63.200 0.042 0.000 1.112 10 S HN 0.290 nan 8.310 nan 0.000 0.466 11 L N 1.036 122.318 121.223 0.099 0.000 2.493 11 L HA 0.823 5.169 4.340 0.010 0.000 0.265 11 L C -0.712 176.245 176.870 0.145 0.000 0.954 11 L CA -0.490 54.410 54.840 0.100 0.000 0.844 11 L CB 1.687 43.792 42.059 0.078 0.000 1.302 11 L HN 0.376 nan 8.230 nan 0.000 0.405 12 S N 1.872 117.657 115.700 0.142 0.000 2.499 12 S HA 0.967 5.442 4.470 0.010 0.000 0.279 12 S C 0.030 174.735 174.600 0.175 0.000 1.219 12 S CA 0.004 58.315 58.200 0.184 0.000 1.062 12 S CB 1.279 64.605 63.200 0.211 0.000 0.978 12 S HN 1.196 nan 8.310 nan 0.000 0.489 13 A N 2.373 125.328 122.820 0.225 0.000 2.610 13 A HA 0.828 5.154 4.320 0.010 0.000 0.291 13 A C -0.710 177.051 177.584 0.294 0.000 1.086 13 A CA -0.839 51.336 52.037 0.230 0.000 0.677 13 A CB 1.261 20.398 19.000 0.228 0.000 1.278 13 A HN 0.640 nan 8.150 nan 0.000 0.414 14 S N -0.513 115.322 115.700 0.226 0.000 2.607 14 S HA 0.614 5.090 4.470 0.010 0.000 0.303 14 S C -0.173 174.567 174.600 0.234 0.000 1.086 14 S CA -0.672 57.664 58.200 0.227 0.000 0.995 14 S CB 1.644 64.901 63.200 0.095 0.000 1.084 14 S HN 0.882 nan 8.310 nan 0.000 0.507 15 V N 2.073 122.134 119.914 0.245 0.000 2.617 15 V HA 0.360 4.486 4.120 0.010 0.000 0.304 15 V C 1.501 177.619 176.094 0.041 0.000 1.040 15 V CA 1.795 64.169 62.300 0.123 0.000 1.149 15 V CB -0.120 31.778 31.823 0.125 0.000 0.914 15 V HN 1.343 nan 8.190 nan 0.000 0.487 16 G N 3.798 112.588 108.800 -0.016 0.000 2.254 16 G HA2 -0.178 3.788 3.960 0.010 0.000 0.225 16 G HA3 -0.178 3.788 3.960 0.010 0.000 0.225 16 G C -0.066 174.808 174.900 -0.043 0.000 1.003 16 G CA -0.009 45.072 45.100 -0.030 0.000 0.622 16 G HN 0.670 nan 8.290 nan 0.000 0.507 17 D N 0.633 121.015 120.400 -0.030 0.000 2.372 17 D HA 0.457 5.103 4.640 0.010 0.000 0.243 17 D C 0.867 177.115 176.300 -0.086 0.000 1.121 17 D CA -0.118 53.860 54.000 -0.037 0.000 0.898 17 D CB 0.740 41.540 40.800 0.001 0.000 1.202 17 D HN 0.560 nan 8.370 nan 0.000 0.428 18 R N 1.382 121.831 120.500 -0.084 0.000 2.254 18 R HA 0.441 4.787 4.340 0.010 0.000 0.318 18 R C -1.289 174.940 176.300 -0.118 0.000 1.031 18 R CA -0.491 55.538 56.100 -0.118 0.000 0.905 18 R CB 0.537 30.778 30.300 -0.099 0.000 1.050 18 R HN 0.159 nan 8.270 nan 0.000 0.456 19 V N 3.155 122.969 119.914 -0.168 0.000 2.769 19 V HA 0.483 4.608 4.120 0.010 0.000 0.312 19 V C -0.328 175.656 176.094 -0.183 0.000 1.058 19 V CA -0.615 61.589 62.300 -0.160 0.000 0.952 19 V CB 2.290 33.995 31.823 -0.197 0.000 1.019 19 V HN 0.890 nan 8.190 nan 0.000 0.445 20 T N 4.566 119.033 114.554 -0.146 0.000 3.031 20 T HA 0.584 4.940 4.350 0.010 0.000 0.305 20 T C -0.713 173.918 174.700 -0.115 0.000 0.985 20 T CA -0.125 61.886 62.100 -0.147 0.000 1.008 20 T CB 0.701 69.508 68.868 -0.101 0.000 1.005 20 T HN 0.378 nan 8.240 nan 0.000 0.444 21 I N 2.320 122.791 120.570 -0.164 0.000 2.460 21 I HA 0.535 4.711 4.170 0.010 0.000 0.298 21 I C 0.360 176.487 176.117 0.017 0.000 0.989 21 I CA -0.656 60.603 61.300 -0.068 0.000 1.173 21 I CB 2.111 40.045 38.000 -0.109 0.000 1.338 21 I HN 0.420 nan 8.210 nan 0.000 0.456 22 T N 3.775 118.422 114.554 0.155 0.000 2.885 22 T HA 0.422 4.778 4.350 0.010 0.000 0.285 22 T C -1.278 173.638 174.700 0.361 0.000 1.019 22 T CA -0.418 61.825 62.100 0.239 0.000 1.010 22 T CB 1.692 70.644 68.868 0.141 0.000 1.022 22 T HN 0.667 nan 8.240 nan 0.000 0.466 23 c N 3.751 122.603 118.600 0.420 0.000 2.535 23 c HA 0.806 5.382 4.570 0.010 0.000 0.319 23 c C -0.649 173.612 174.090 0.285 0.000 1.171 23 c CA -0.711 55.799 56.329 0.302 0.000 1.394 23 c CB 0.535 43.144 42.510 0.165 0.000 1.990 23 c HN 1.049 nan 8.230 nan 0.000 0.466 24 R N 3.342 123.958 120.500 0.194 0.000 2.686 24 R HA 0.778 5.124 4.340 0.010 0.000 0.286 24 R C -0.562 175.820 176.300 0.136 0.000 0.969 24 R CA -0.031 56.180 56.100 0.185 0.000 0.898 24 R CB 2.029 32.404 30.300 0.125 0.000 1.183 24 R HN 0.858 nan 8.270 nan 0.000 0.456 25 T N -0.243 114.399 114.554 0.147 0.000 2.918 25 T HA 0.200 4.556 4.350 0.010 0.000 0.286 25 T C 1.026 175.771 174.700 0.075 0.000 1.026 25 T CA -0.455 61.700 62.100 0.091 0.000 1.031 25 T CB 1.741 70.658 68.868 0.083 0.000 1.046 25 T HN 0.630 nan 8.240 nan 0.000 0.479 26 S N 0.946 116.682 115.700 0.059 0.000 2.481 26 S HA 0.029 4.505 4.470 0.010 0.000 0.231 26 S C 0.638 175.267 174.600 0.048 0.000 0.996 26 S CA 0.039 58.270 58.200 0.051 0.000 0.942 26 S CB -0.759 62.469 63.200 0.047 0.000 0.768 26 S HN 0.974 nan 8.310 nan 0.000 0.520 27 Q N -0.278 119.552 119.800 0.050 0.000 2.482 27 Q HA 0.581 4.927 4.340 0.010 0.000 0.286 27 Q C -1.078 174.932 176.000 0.016 0.000 1.007 27 Q CA -0.861 54.966 55.803 0.041 0.000 0.801 27 Q CB 1.183 29.956 28.738 0.059 0.000 1.455 27 Q HN -0.031 nan 8.270 nan 0.000 0.398 28 S N 0.798 116.485 115.700 -0.022 0.000 2.546 28 S HA 0.140 4.616 4.470 0.010 0.000 0.290 28 S C 0.637 175.044 174.600 -0.321 0.000 1.290 28 S CA -0.160 57.982 58.200 -0.098 0.000 1.069 28 S CB -0.166 62.970 63.200 -0.106 0.000 0.846 28 S HN 0.611 nan 8.310 nan 0.000 0.495 29 I N 2.234 122.616 120.570 -0.312 0.000 4.050 29 I HA 0.319 4.495 4.170 0.010 0.000 0.327 29 I C 0.436 176.295 176.117 -0.431 0.000 1.473 29 I CA -0.236 60.704 61.300 -0.601 0.000 1.124 29 I CB -0.150 37.745 38.000 -0.175 0.000 1.129 29 I HN 0.676 nan 8.210 nan 0.000 0.428 30 S N 1.960 117.485 115.700 -0.292 0.000 3.315 30 S HA -0.316 4.160 4.470 0.010 0.000 0.294 30 S C 1.019 175.448 174.600 -0.285 0.000 0.856 30 S CA 0.761 58.847 58.200 -0.189 0.000 1.370 30 S CB -2.100 60.991 63.200 -0.182 0.000 1.080 30 S HN 2.071 nan 8.310 nan 0.000 0.483 31 S N 0.262 115.970 115.700 0.013 0.000 3.017 31 S HA -0.322 4.154 4.470 0.010 0.000 0.283 31 S C 0.089 174.556 174.600 -0.223 0.000 1.304 31 S CA 1.539 59.744 58.200 0.008 0.000 1.224 31 S CB -2.724 60.379 63.200 -0.161 0.000 1.480 31 S HN 1.327 nan 8.310 nan 0.000 0.698 32 Y N 1.272 121.580 120.300 0.014 0.000 2.767 32 Y HA 0.669 5.225 4.550 0.010 0.000 0.354 32 Y C 0.432 176.219 175.900 -0.188 0.000 1.292 32 Y CA -0.600 57.488 58.100 -0.020 0.000 1.749 32 Y CB 0.260 38.770 38.460 0.083 0.000 1.841 32 Y HN 0.467 nan 8.280 nan 0.000 0.454 33 L N 2.293 123.383 121.223 -0.222 0.000 2.362 33 L HA 0.549 4.895 4.340 0.010 0.000 0.275 33 L C -1.171 175.502 176.870 -0.327 0.000 0.998 33 L CA -0.497 54.058 54.840 -0.475 0.000 0.820 33 L CB 1.084 42.507 42.059 -1.060 0.000 1.270 33 L HN 0.289 nan 8.230 nan 0.000 0.415 34 N N 3.537 122.003 118.700 -0.389 0.000 2.370 34 N HA 0.414 5.160 4.740 0.010 0.000 0.303 34 N C -1.812 173.346 175.510 -0.586 0.000 1.103 34 N CA -0.295 52.539 53.050 -0.359 0.000 0.848 34 N CB 1.633 39.930 38.487 -0.316 0.000 1.235 34 N HN 0.497 nan 8.380 nan 0.000 0.496 35 W N 1.256 122.367 121.300 -0.314 0.000 2.532 35 W HA 0.422 5.088 4.660 0.009 0.000 0.321 35 W C -0.728 175.626 176.519 -0.275 0.000 1.037 35 W CA -0.545 56.712 57.345 -0.147 0.000 1.220 35 W CB 0.830 30.291 29.460 0.001 0.000 1.361 35 W HN 0.391 nan 8.180 nan 0.000 0.468 36 Y N 1.359 121.910 120.300 0.418 0.000 2.509 36 Y HA 0.420 4.976 4.550 0.010 0.000 0.341 36 Y C 0.074 176.131 175.900 0.261 0.000 1.038 36 Y CA -1.355 56.923 58.100 0.297 0.000 1.089 36 Y CB 1.952 40.581 38.460 0.281 0.000 1.241 36 Y HN 0.308 nan 8.280 nan 0.000 0.468 37 Q N 2.594 122.518 119.800 0.206 0.000 2.337 37 Q HA 0.465 4.811 4.340 0.010 0.000 0.266 37 Q C -1.616 174.370 176.000 -0.023 0.000 1.023 37 Q CA -0.867 54.837 55.803 -0.164 0.000 0.829 37 Q CB 2.155 30.722 28.738 -0.286 0.000 1.306 37 Q HN 0.824 nan 8.270 nan 0.000 0.449 38 Q N 3.147 122.910 119.800 -0.061 0.000 2.289 38 Q HA 0.402 4.748 4.340 0.010 0.000 0.270 38 Q C -1.634 174.369 176.000 0.005 0.000 1.038 38 Q CA -0.602 55.224 55.803 0.037 0.000 0.812 38 Q CB 1.879 30.718 28.738 0.168 0.000 1.300 38 Q HN 0.579 nan 8.270 nan 0.000 0.427 39 K N 3.143 123.552 120.400 0.015 0.000 2.139 39 K HA 0.537 4.863 4.320 0.010 0.000 0.243 39 K C -2.545 174.078 176.600 0.038 0.000 0.983 39 K CA -2.050 54.255 56.287 0.030 0.000 0.890 39 K CB 1.196 33.716 32.500 0.033 0.000 1.090 39 K HN 0.430 nan 8.250 nan 0.000 0.445 40 P HA -0.040 nan 4.420 nan 0.000 0.263 40 P C 0.420 177.735 177.300 0.025 0.000 1.195 40 P CA 0.904 64.028 63.100 0.039 0.000 0.762 40 P CB 0.348 32.073 31.700 0.042 0.000 0.799 41 G N 1.940 110.750 108.800 0.017 0.000 2.184 41 G HA2 -0.266 3.699 3.960 0.010 0.000 0.264 41 G HA3 -0.266 3.699 3.960 0.010 0.000 0.264 41 G C 0.134 175.035 174.900 0.002 0.000 0.975 41 G CA 0.128 45.232 45.100 0.007 0.000 0.642 41 G HN 0.541 nan 8.290 nan 0.000 0.536 42 K N -0.070 120.333 120.400 0.005 0.000 2.306 42 K HA 0.796 5.121 4.320 0.010 0.000 0.236 42 K C 0.414 177.008 176.600 -0.010 0.000 1.013 42 K CA -0.328 55.959 56.287 0.000 0.000 0.857 42 K CB 1.868 34.373 32.500 0.009 0.000 1.214 42 K HN 0.431 nan 8.250 nan 0.000 0.449 43 A N 1.653 124.464 122.820 -0.015 0.000 2.304 43 A HA 0.446 4.772 4.320 0.010 0.000 0.271 43 A C -2.312 175.262 177.584 -0.017 0.000 1.091 43 A CA -1.207 50.810 52.037 -0.033 0.000 0.812 43 A CB -0.368 18.612 19.000 -0.033 0.000 1.056 43 A HN 0.375 nan 8.150 nan 0.000 0.489 44 P HA 0.300 nan 4.420 nan 0.000 0.272 44 P C -0.676 176.673 177.300 0.082 0.000 1.223 44 P CA -0.083 63.027 63.100 0.017 0.000 0.784 44 P CB 0.494 32.135 31.700 -0.100 0.000 0.923 45 K N 1.764 122.260 120.400 0.160 0.000 2.316 45 K HA 0.477 4.802 4.320 0.010 0.000 0.251 45 K C -1.170 175.594 176.600 0.273 0.000 0.934 45 K CA -0.972 55.409 56.287 0.157 0.000 0.802 45 K CB 0.913 33.453 32.500 0.065 0.000 1.171 45 K HN 0.226 nan 8.250 nan 0.000 0.426 46 L N 5.689 127.057 121.223 0.241 0.000 2.319 46 L HA 0.227 4.572 4.340 0.010 0.000 0.280 46 L C -0.210 176.682 176.870 0.037 0.000 1.099 46 L CA 0.467 55.392 54.840 0.141 0.000 0.828 46 L CB 0.566 42.703 42.059 0.130 0.000 1.150 46 L HN 0.865 nan 8.230 nan 0.000 0.442 47 L N 5.074 126.285 121.223 -0.020 0.000 2.433 47 L HA 0.380 4.726 4.340 0.010 0.000 0.200 47 L C 0.123 177.007 176.870 0.024 0.000 1.059 47 L CA 0.185 54.989 54.840 -0.060 0.000 0.835 47 L CB 0.220 42.184 42.059 -0.158 0.000 1.076 47 L HN 0.452 nan 8.230 nan 0.000 0.481 48 I N -0.628 119.993 120.570 0.085 0.000 2.656 48 I HA 0.249 4.424 4.170 0.010 0.000 0.292 48 I C -1.414 174.795 176.117 0.154 0.000 1.144 48 I CA -0.844 60.529 61.300 0.122 0.000 1.038 48 I CB 2.453 40.558 38.000 0.175 0.000 1.244 48 I HN -0.052 nan 8.210 nan 0.000 0.420 49 Y N 3.735 124.055 120.300 0.034 0.000 2.598 49 Y HA 0.797 5.353 4.550 0.010 0.000 0.340 49 Y C 0.516 176.455 175.900 0.066 0.000 1.038 49 Y CA -1.471 56.636 58.100 0.011 0.000 1.100 49 Y CB 1.195 39.658 38.460 0.004 0.000 1.281 49 Y HN 0.731 nan 8.280 nan 0.000 0.488 50 A N 0.839 123.775 122.820 0.194 0.000 2.745 50 A HA 0.052 4.378 4.320 0.010 0.000 0.296 50 A C 1.627 179.235 177.584 0.039 0.000 1.500 50 A CA 1.873 53.988 52.037 0.130 0.000 0.766 50 A CB -2.204 16.882 19.000 0.143 0.000 1.030 50 A HN 2.743 nan 8.150 nan 0.000 0.489 51 A N -2.781 120.091 122.820 0.087 0.000 3.976 51 A HA -0.273 4.053 4.320 0.010 0.000 0.246 51 A C 2.156 179.855 177.584 0.190 0.000 0.591 51 A CA 2.961 55.132 52.037 0.222 0.000 1.143 51 A CB -2.219 16.987 19.000 0.343 0.000 1.238 51 A HN 2.479 nan 8.150 nan 0.000 0.666 52 S N -2.594 113.131 115.700 0.042 0.000 2.733 52 S HA 0.460 4.936 4.470 0.010 0.000 0.270 52 S C 0.256 174.789 174.600 -0.112 0.000 1.062 52 S CA 0.751 58.946 58.200 -0.009 0.000 1.256 52 S CB 0.106 63.302 63.200 -0.006 0.000 1.187 52 S HN 0.923 nan 8.310 nan 0.000 0.666 53 S N 2.686 118.219 115.700 -0.277 0.000 2.499 53 S HA 0.453 4.929 4.470 0.010 0.000 0.275 53 S C -0.138 174.194 174.600 -0.447 0.000 1.257 53 S CA -0.505 57.410 58.200 -0.475 0.000 1.050 53 S CB 0.582 63.217 63.200 -0.941 0.000 0.937 53 S HN 0.411 nan 8.310 nan 0.000 0.490 54 L N 3.493 124.599 121.223 -0.194 0.000 2.349 54 L HA 0.231 4.577 4.340 0.010 0.000 0.275 54 L C 0.827 177.746 176.870 0.081 0.000 1.115 54 L CA -0.476 54.342 54.840 -0.037 0.000 0.820 54 L CB 0.787 42.855 42.059 0.015 0.000 1.135 54 L HN 0.569 nan 8.230 nan 0.000 0.445 55 Q N 1.597 121.504 119.800 0.178 0.000 2.394 55 Q HA 0.118 4.464 4.340 0.010 0.000 0.248 55 Q C -0.429 175.659 176.000 0.146 0.000 0.992 55 Q CA -0.055 55.906 55.803 0.264 0.000 0.888 55 Q CB 1.319 30.166 28.738 0.182 0.000 1.257 55 Q HN 0.589 nan 8.270 nan 0.000 0.462 56 S N 0.871 116.648 115.700 0.130 0.000 2.525 56 S HA 0.309 4.785 4.470 0.010 0.000 0.285 56 S C 1.018 175.656 174.600 0.063 0.000 1.283 56 S CA 0.491 58.741 58.200 0.084 0.000 1.072 56 S CB 0.281 63.522 63.200 0.068 0.000 0.867 56 S HN 0.832 nan 8.310 nan 0.000 0.492 57 G N 1.909 110.743 108.800 0.056 0.000 2.268 57 G HA2 -0.263 3.703 3.960 0.010 0.000 0.240 57 G HA3 -0.263 3.703 3.960 0.010 0.000 0.240 57 G C 0.169 175.100 174.900 0.052 0.000 1.010 57 G CA -0.114 45.015 45.100 0.049 0.000 0.618 57 G HN 0.739 nan 8.290 nan 0.000 0.516 58 V N 3.347 123.291 119.914 0.050 0.000 2.585 58 V HA 0.352 4.478 4.120 0.010 0.000 0.296 58 V C -1.090 175.070 176.094 0.110 0.000 1.035 58 V CA -0.678 61.647 62.300 0.042 0.000 1.084 58 V CB 0.913 32.732 31.823 -0.006 0.000 0.953 58 V HN 0.232 nan 8.190 nan 0.000 0.483 59 P HA 0.069 nan 4.420 nan 0.000 0.267 59 P C 0.780 178.204 177.300 0.207 0.000 1.200 59 P CA 0.005 63.222 63.100 0.196 0.000 0.772 59 P CB 0.445 32.293 31.700 0.246 0.000 0.855 60 S N 2.563 118.324 115.700 0.103 0.000 2.507 60 S HA -0.172 4.304 4.470 0.010 0.000 0.235 60 S C 1.405 176.016 174.600 0.018 0.000 0.988 60 S CA 0.395 58.632 58.200 0.061 0.000 0.944 60 S CB -0.699 62.517 63.200 0.026 0.000 0.762 60 S HN 0.566 nan 8.310 nan 0.000 0.526 61 R N 0.083 120.567 120.500 -0.027 0.000 2.316 61 R HA 0.153 4.499 4.340 0.010 0.000 0.202 61 R C -0.446 175.668 176.300 -0.310 0.000 1.029 61 R CA 0.284 56.271 56.100 -0.188 0.000 1.018 61 R CB -0.477 29.658 30.300 -0.276 0.000 0.888 61 R HN 0.396 nan 8.270 nan 0.000 0.471 62 F N 1.777 121.684 119.950 -0.071 0.000 2.399 62 F HA 0.332 4.865 4.527 0.009 0.000 0.334 62 F C 0.328 176.066 175.800 -0.103 0.000 1.097 62 F CA -0.217 57.723 58.000 -0.099 0.000 1.076 62 F CB 1.832 40.798 39.000 -0.057 0.000 1.162 62 F HN 0.072 nan 8.300 nan 0.000 0.495 63 S N 0.905 116.623 115.700 0.030 0.000 2.552 63 S HA 0.852 5.328 4.470 0.010 0.000 0.272 63 S C -0.804 173.738 174.600 -0.096 0.000 1.150 63 S CA -0.911 57.273 58.200 -0.028 0.000 0.849 63 S CB 1.441 64.612 63.200 -0.049 0.000 1.113 63 S HN 0.952 nan 8.310 nan 0.000 0.458 64 G N 0.211 108.977 108.800 -0.057 0.000 2.714 64 G HA2 0.890 4.856 3.960 0.010 0.000 0.292 64 G HA3 0.890 4.856 3.960 0.010 0.000 0.292 64 G C -0.761 174.158 174.900 0.031 0.000 1.308 64 G CA -0.417 44.660 45.100 -0.037 0.000 0.964 64 G HN 1.861 nan 8.290 nan 0.000 0.484 65 S N -2.141 113.619 115.700 0.100 0.000 2.636 65 S HA 0.890 5.366 4.470 0.010 0.000 0.266 65 S C -0.208 174.437 174.600 0.076 0.000 1.147 65 S CA 0.194 58.430 58.200 0.059 0.000 0.815 65 S CB 1.318 64.511 63.200 -0.010 0.000 1.119 65 S HN 2.749 nan 8.310 nan 0.000 0.470 66 G N -0.110 108.642 108.800 -0.080 0.000 2.515 66 G HA2 0.472 4.438 3.960 0.010 0.000 0.686 66 G HA3 0.472 4.438 3.960 0.010 0.000 0.686 66 G C -0.617 173.948 174.900 -0.557 0.000 1.274 66 G CA 0.119 44.989 45.100 -0.383 0.000 0.874 66 G HN 2.414 nan 8.290 nan 0.000 0.631 67 S N -0.803 114.370 115.700 -0.878 0.000 2.567 67 S HA 0.939 5.415 4.470 0.010 0.000 0.270 67 S C 1.095 175.402 174.600 -0.490 0.000 1.152 67 S CA 0.684 58.563 58.200 -0.535 0.000 0.835 67 S CB 1.390 64.460 63.200 -0.217 0.000 1.115 67 S HN 3.035 nan 8.310 nan 0.000 0.459 68 G N 1.837 110.576 108.800 -0.102 0.000 4.610 68 G HA2 -0.391 3.575 3.960 0.010 0.000 0.323 68 G HA3 -0.391 3.575 3.960 0.010 0.000 0.323 68 G C 0.924 175.883 174.900 0.099 0.000 1.377 68 G CA 1.740 46.817 45.100 -0.039 0.000 1.023 68 G HN 2.173 nan 8.290 nan 0.000 0.755 69 T N -2.934 111.607 114.554 -0.021 0.000 2.958 69 T HA 0.397 4.753 4.350 0.010 0.000 0.256 69 T C 0.183 174.947 174.700 0.105 0.000 0.983 69 T CA 0.893 63.066 62.100 0.122 0.000 0.924 69 T CB 0.946 69.841 68.868 0.045 0.000 1.136 69 T HN 0.472 nan 8.240 nan 0.000 0.506 70 D N 0.970 121.225 120.400 -0.242 0.000 2.481 70 D HA 0.547 5.193 4.640 0.010 0.000 0.246 70 D C -1.550 174.468 176.300 -0.470 0.000 1.109 70 D CA -0.261 53.642 54.000 -0.161 0.000 0.845 70 D CB 1.574 42.310 40.800 -0.106 0.000 1.160 70 D HN 0.161 nan 8.370 nan 0.000 0.534 71 F N 0.424 120.441 119.950 0.113 0.000 2.577 71 F HA 0.452 4.985 4.527 0.010 0.000 0.318 71 F C 0.731 176.702 175.800 0.286 0.000 1.065 71 F CA -0.738 57.381 58.000 0.198 0.000 0.929 71 F CB 2.206 41.356 39.000 0.250 0.000 1.237 71 F HN 0.032 nan 8.300 nan 0.000 0.468 72 T N 0.183 114.962 114.554 0.375 0.000 2.900 72 T HA 0.738 5.094 4.350 0.010 0.000 0.303 72 T C -1.823 172.774 174.700 -0.173 0.000 1.142 72 T CA -0.759 61.425 62.100 0.139 0.000 1.007 72 T CB 1.819 70.696 68.868 0.015 0.000 1.156 72 T HN 0.637 nan 8.240 nan 0.000 0.490 73 L N 1.655 122.519 121.223 -0.599 0.000 2.346 73 L HA 0.842 5.188 4.340 0.010 0.000 0.276 73 L C -0.707 175.879 176.870 -0.474 0.000 1.006 73 L CA 0.054 54.370 54.840 -0.873 0.000 0.817 73 L CB 2.053 43.175 42.059 -1.561 0.000 1.272 73 L HN 0.987 nan 8.230 nan 0.000 0.421 74 T N 6.162 120.509 114.554 -0.344 0.000 2.848 74 T HA 0.603 4.959 4.350 0.010 0.000 0.285 74 T C -0.392 174.118 174.700 -0.316 0.000 0.995 74 T CA -0.135 61.799 62.100 -0.276 0.000 0.970 74 T CB 1.128 69.879 68.868 -0.195 0.000 0.976 74 T HN 0.465 nan 8.240 nan 0.000 0.441 75 I N 3.067 123.411 120.570 -0.378 0.000 2.428 75 I HA 0.176 4.352 4.170 0.010 0.000 0.279 75 I C 1.741 177.636 176.117 -0.369 0.000 1.040 75 I CA -0.600 60.374 61.300 -0.543 0.000 1.171 75 I CB 1.455 39.065 38.000 -0.650 0.000 1.312 75 I HN 0.811 nan 8.210 nan 0.000 0.470 76 S N 4.069 119.583 115.700 -0.309 0.000 2.389 76 S HA -0.175 4.301 4.470 0.010 0.000 0.231 76 S C 0.818 175.305 174.600 -0.189 0.000 1.052 76 S CA 1.421 59.496 58.200 -0.208 0.000 1.053 76 S CB -0.248 62.851 63.200 -0.167 0.000 0.886 76 S HN 0.744 nan 8.310 nan 0.000 0.456 77 S N 0.132 115.695 115.700 -0.228 0.000 2.446 77 S HA 0.501 4.977 4.470 0.010 0.000 0.230 77 S C -0.656 173.813 174.600 -0.219 0.000 1.051 77 S CA -0.915 57.177 58.200 -0.180 0.000 1.113 77 S CB 0.117 63.243 63.200 -0.123 0.000 1.184 77 S HN 0.401 nan 8.310 nan 0.000 0.435 78 L N 3.116 124.195 121.223 -0.241 0.000 2.628 78 L HA 0.027 4.373 4.340 0.010 0.000 0.292 78 L C 0.350 177.080 176.870 -0.233 0.000 1.250 78 L CA 0.624 55.275 54.840 -0.315 0.000 0.892 78 L CB 0.250 42.089 42.059 -0.367 0.000 1.138 78 L HN 0.671 nan 8.230 nan 0.000 0.502 79 Q N 4.063 123.715 119.800 -0.247 0.000 2.416 79 Q HA 0.322 4.668 4.340 0.010 0.000 0.279 79 Q C -1.750 174.186 176.000 -0.107 0.000 1.101 79 Q CA -2.000 53.736 55.803 -0.111 0.000 0.830 79 Q CB 1.234 29.936 28.738 -0.060 0.000 1.402 79 Q HN 0.236 nan 8.270 nan 0.000 0.445 80 P HA -0.222 nan 4.420 nan 0.000 0.217 80 P C 0.836 178.251 177.300 0.191 0.000 1.148 80 P CA 1.567 64.790 63.100 0.206 0.000 0.834 80 P CB 0.364 32.156 31.700 0.153 0.000 0.783 81 E N -1.146 119.111 120.200 0.095 0.000 2.481 81 E HA -0.099 4.257 4.350 0.010 0.000 0.195 81 E C 0.583 177.248 176.600 0.109 0.000 1.047 81 E CA 0.788 57.254 56.400 0.111 0.000 0.867 81 E CB -0.681 29.077 29.700 0.097 0.000 0.858 81 E HN 0.281 nan 8.360 nan 0.000 0.513 82 D N 0.601 121.002 120.400 0.001 0.000 2.347 82 D HA 0.020 4.666 4.640 0.010 0.000 0.213 82 D C -0.268 176.064 176.300 0.053 0.000 0.985 82 D CA 0.186 54.227 54.000 0.068 0.000 0.879 82 D CB -0.225 40.528 40.800 -0.079 0.000 0.919 82 D HN 0.115 nan 8.370 nan 0.000 0.526 83 F N 1.314 121.381 119.950 0.194 0.000 2.494 83 F HA 0.397 4.930 4.527 0.011 0.000 0.369 83 F C 0.944 176.836 175.800 0.153 0.000 1.098 83 F CA -0.306 57.802 58.000 0.180 0.000 1.154 83 F CB 0.362 39.430 39.000 0.115 0.000 1.103 83 F HN -0.155 nan 8.300 nan 0.000 0.549 84 A N 1.767 124.775 122.820 0.313 0.000 2.573 84 A HA 0.781 5.107 4.320 0.010 0.000 0.310 84 A C -0.853 176.771 177.584 0.067 0.000 1.142 84 A CA -0.854 51.242 52.037 0.099 0.000 0.620 84 A CB 0.638 19.576 19.000 -0.104 0.000 1.382 84 A HN 0.337 nan 8.150 nan 0.000 0.545 85 T N 0.496 114.993 114.554 -0.095 0.000 2.859 85 T HA 0.669 5.025 4.350 0.010 0.000 0.281 85 T C -1.461 173.056 174.700 -0.305 0.000 1.005 85 T CA 0.168 62.215 62.100 -0.088 0.000 1.025 85 T CB 0.642 69.463 68.868 -0.078 0.000 0.977 85 T HN 0.366 nan 8.240 nan 0.000 0.458 86 Y N 0.855 121.096 120.300 -0.099 0.000 2.409 86 Y HA 0.595 5.151 4.550 0.010 0.000 0.343 86 Y C -0.705 175.151 175.900 -0.073 0.000 0.973 86 Y CA -1.134 57.006 58.100 0.068 0.000 1.064 86 Y CB 1.454 40.040 38.460 0.210 0.000 1.207 86 Y HN 0.596 nan 8.280 nan 0.000 0.452 87 Y N 1.034 121.627 120.300 0.488 0.000 2.499 87 Y HA 0.625 5.181 4.550 0.009 0.000 0.347 87 Y C -0.159 175.917 175.900 0.294 0.000 0.987 87 Y CA -1.356 56.981 58.100 0.395 0.000 1.044 87 Y CB 1.660 40.361 38.460 0.401 0.000 1.245 87 Y HN 0.729 nan 8.280 nan 0.000 0.461 88 c N 0.958 119.637 118.600 0.131 0.000 2.493 88 c HA 0.840 5.416 4.570 0.010 0.000 0.326 88 c C -0.712 173.250 174.090 -0.214 0.000 1.200 88 c CA -0.773 55.243 56.329 -0.522 0.000 1.739 88 c CB 1.161 42.989 42.510 -1.136 0.000 2.300 88 c HN 0.909 nan 8.230 nan 0.000 0.500 89 Q N 1.378 120.953 119.800 -0.375 0.000 2.389 89 Q HA 0.409 4.755 4.340 0.010 0.000 0.277 89 Q C -1.499 174.266 176.000 -0.391 0.000 1.082 89 Q CA -0.194 55.346 55.803 -0.438 0.000 0.810 89 Q CB 2.065 30.469 28.738 -0.556 0.000 1.374 89 Q HN 0.889 nan 8.270 nan 0.000 0.422 90 Q N 2.273 121.878 119.800 -0.325 0.000 2.400 90 Q HA 0.251 4.597 4.340 0.010 0.000 0.255 90 Q C -1.038 174.890 176.000 -0.121 0.000 1.008 90 Q CA -0.068 55.614 55.803 -0.203 0.000 0.841 90 Q CB 1.227 29.882 28.738 -0.138 0.000 1.220 90 Q HN 0.716 nan 8.270 nan 0.000 0.474 91 S N 3.439 119.108 115.700 -0.051 0.000 2.537 91 S HA 0.070 4.545 4.470 0.010 0.000 0.246 91 S C 0.661 175.265 174.600 0.005 0.000 1.036 91 S CA -0.481 57.694 58.200 -0.041 0.000 1.041 91 S CB -0.232 62.940 63.200 -0.048 0.000 0.799 91 S HN 0.659 nan 8.310 nan 0.000 0.456 92 Y N 2.353 122.627 120.300 -0.043 0.000 2.314 92 Y HA 0.373 4.929 4.550 0.010 0.000 0.294 92 Y C 0.391 176.266 175.900 -0.041 0.000 1.119 92 Y CA 0.275 58.371 58.100 -0.006 0.000 1.179 92 Y CB 0.119 38.641 38.460 0.103 0.000 1.025 92 Y HN 0.358 nan 8.280 nan 0.000 0.541 93 S N -0.546 115.071 115.700 -0.138 0.000 2.627 93 S HA 0.794 5.270 4.470 0.010 0.000 0.283 93 S C -1.193 173.344 174.600 -0.104 0.000 1.127 93 S CA -0.502 57.576 58.200 -0.202 0.000 0.863 93 S CB 1.599 64.729 63.200 -0.116 0.000 1.121 93 S HN 0.341 nan 8.310 nan 0.000 0.479 94 A N 2.809 125.570 122.820 -0.099 0.000 2.292 94 A HA 0.785 5.111 4.320 0.010 0.000 0.319 94 A C -2.341 175.218 177.584 -0.042 0.000 1.206 94 A CA -1.460 50.538 52.037 -0.065 0.000 0.835 94 A CB -0.267 18.693 19.000 -0.067 0.000 1.164 94 A HN 0.597 nan 8.150 nan 0.000 0.505 95 P HA 0.285 nan 4.420 nan 0.000 0.279 95 P C -0.719 176.567 177.300 -0.023 0.000 1.239 95 P CA -0.359 62.731 63.100 -0.017 0.000 0.789 95 P CB 0.697 32.398 31.700 0.002 0.000 0.933 96 R N 1.115 121.592 120.500 -0.038 0.000 2.442 96 R HA 0.322 4.668 4.340 0.010 0.000 0.291 96 R C 0.602 176.859 176.300 -0.072 0.000 1.069 96 R CA 0.037 56.083 56.100 -0.090 0.000 1.022 96 R CB 0.333 30.553 30.300 -0.134 0.000 0.976 96 R HN 0.587 nan 8.270 nan 0.000 0.443 97 T N -0.296 114.190 114.554 -0.113 0.000 2.918 97 T HA 0.615 4.971 4.350 0.010 0.000 0.286 97 T C -0.375 174.245 174.700 -0.132 0.000 1.026 97 T CA -0.707 61.380 62.100 -0.022 0.000 1.031 97 T CB 1.077 69.951 68.868 0.010 0.000 1.046 97 T HN 0.254 nan 8.240 nan 0.000 0.479 98 F N -0.188 119.757 119.950 -0.008 0.000 2.579 98 F HA 0.698 5.231 4.527 0.010 0.000 0.324 98 F C 1.049 176.887 175.800 0.063 0.000 1.058 98 F CA -0.738 57.273 58.000 0.018 0.000 0.944 98 F CB 1.881 40.873 39.000 -0.014 0.000 1.245 98 F HN 0.991 nan 8.300 nan 0.000 0.477 99 G N 0.139 109.137 108.800 0.329 0.000 2.537 99 G HA2 0.367 4.333 3.960 0.010 0.000 0.273 99 G HA3 0.367 4.333 3.960 0.010 0.000 0.273 99 G C -0.059 175.046 174.900 0.342 0.000 1.189 99 G CA -0.495 44.752 45.100 0.245 0.000 0.881 99 G HN 0.661 nan 8.290 nan 0.000 0.535 100 Q N -0.249 119.691 119.800 0.232 0.000 2.437 100 Q HA 0.330 4.676 4.340 0.010 0.000 0.210 100 Q C 1.233 177.354 176.000 0.201 0.000 0.972 100 Q CA 0.699 56.634 55.803 0.220 0.000 0.903 100 Q CB -0.201 28.619 28.738 0.138 0.000 0.967 100 Q HN 1.307 nan 8.270 nan 0.000 0.486 101 G N -0.847 108.005 108.800 0.087 0.000 2.675 101 G HA2 -0.059 3.906 3.960 0.010 0.000 0.686 101 G HA3 -0.059 3.906 3.960 0.010 0.000 0.686 101 G C -0.734 174.125 174.900 -0.068 0.000 1.215 101 G CA -0.570 44.355 45.100 -0.291 0.000 0.777 101 G HN 0.016 nan 8.290 nan 0.000 0.638 102 T N 1.817 116.348 114.554 -0.038 0.000 2.906 102 T HA 0.476 4.832 4.350 0.010 0.000 0.302 102 T C 0.142 174.915 174.700 0.121 0.000 1.002 102 T CA -0.589 61.562 62.100 0.084 0.000 0.988 102 T CB 1.408 70.367 68.868 0.152 0.000 0.972 102 T HN 0.705 nan 8.240 nan 0.000 0.447 103 K N 3.093 123.556 120.400 0.104 0.000 2.258 103 K HA 0.496 4.822 4.320 0.010 0.000 0.284 103 K C -0.731 175.989 176.600 0.199 0.000 1.051 103 K CA -0.476 55.898 56.287 0.146 0.000 0.923 103 K CB 0.640 33.207 32.500 0.113 0.000 1.046 103 K HN 0.307 nan 8.250 nan 0.000 0.474 104 V N 6.178 126.264 119.914 0.288 0.000 2.294 104 V HA 0.118 4.244 4.120 0.010 0.000 0.272 104 V C -0.298 176.064 176.094 0.447 0.000 1.027 104 V CA -0.596 61.908 62.300 0.340 0.000 0.823 104 V CB 0.648 32.681 31.823 0.351 0.000 1.030 104 V HN 0.857 nan 8.190 nan 0.000 0.457 105 E N 5.019 125.408 120.200 0.315 0.000 2.232 105 E HA 0.656 5.012 4.350 0.010 0.000 0.265 105 E C -0.607 175.980 176.600 -0.021 0.000 1.001 105 E CA -1.009 55.501 56.400 0.182 0.000 0.870 105 E CB 1.854 31.686 29.700 0.221 0.000 1.175 105 E HN 0.467 nan 8.360 nan 0.000 0.407 106 I N 1.622 121.950 120.570 -0.402 0.000 2.533 106 I HA 0.033 4.209 4.170 0.010 0.000 0.284 106 I C 0.496 176.528 176.117 -0.142 0.000 1.109 106 I CA -0.292 60.649 61.300 -0.598 0.000 1.412 106 I CB 0.350 37.943 38.000 -0.678 0.000 1.396 106 I HN 0.518 nan 8.210 nan 0.000 0.543 107 K N 7.498 127.860 120.400 -0.064 0.000 2.368 107 K HA 0.248 4.574 4.320 0.010 0.000 0.282 107 K C -0.314 176.163 176.600 -0.205 0.000 1.035 107 K CA -0.070 56.219 56.287 0.003 0.000 0.973 107 K CB 0.679 33.210 32.500 0.051 0.000 0.957 107 K HN 0.562 nan 8.250 nan 0.000 0.474 108 R N 2.138 122.335 120.500 -0.505 0.000 2.888 108 R HA 0.365 4.711 4.340 0.010 0.000 0.264 108 R C -0.871 175.088 176.300 -0.568 0.000 1.045 108 R CA -0.729 54.948 56.100 -0.706 0.000 0.962 108 R CB 1.733 31.330 30.300 -1.170 0.000 1.210 108 R HN 0.740 nan 8.270 nan 0.000 0.479 109 T N 0.948 115.296 114.554 -0.343 0.000 2.899 109 T HA 0.158 4.514 4.350 0.010 0.000 0.295 109 T C 0.096 174.770 174.700 -0.044 0.000 1.033 109 T CA -0.544 61.477 62.100 -0.132 0.000 1.084 109 T CB 1.195 70.019 68.868 -0.072 0.000 0.979 109 T HN 0.239 nan 8.240 nan 0.000 0.532 110 V N 1.927 121.906 119.914 0.109 0.000 2.673 110 V HA 0.409 4.535 4.120 0.010 0.000 0.303 110 V C 0.522 176.745 176.094 0.216 0.000 1.046 110 V CA 0.024 62.471 62.300 0.244 0.000 1.126 110 V CB 0.354 32.279 31.823 0.169 0.000 0.934 110 V HN 1.098 nan 8.190 nan 0.000 0.487 111 A N 4.579 127.604 122.820 0.342 0.000 2.374 111 A HA 0.850 5.176 4.320 0.010 0.000 0.305 111 A C -0.160 177.640 177.584 0.360 0.000 1.053 111 A CA -0.257 51.948 52.037 0.279 0.000 0.726 111 A CB 1.499 20.640 19.000 0.235 0.000 1.229 111 A HN 1.286 nan 8.150 nan 0.000 0.431 112 A N 3.872 126.839 122.820 0.245 0.000 2.363 112 A HA 0.735 5.061 4.320 0.010 0.000 0.270 112 A C -2.326 175.339 177.584 0.135 0.000 1.121 112 A CA -1.447 50.723 52.037 0.221 0.000 0.800 112 A CB -0.165 18.911 19.000 0.127 0.000 1.052 112 A HN 0.597 nan 8.150 nan 0.000 0.493 113 P HA 0.177 nan 4.420 nan 0.000 0.279 113 P C -0.561 176.718 177.300 -0.035 0.000 1.239 113 P CA -0.141 62.960 63.100 0.002 0.000 0.789 113 P CB 1.063 32.561 31.700 -0.338 0.000 0.933 114 S N 1.872 117.575 115.700 0.005 0.000 2.411 114 S HA 0.231 4.707 4.470 0.010 0.000 0.304 114 S C 0.491 174.941 174.600 -0.250 0.000 1.098 114 S CA -0.567 57.545 58.200 -0.146 0.000 1.068 114 S CB -0.137 63.028 63.200 -0.058 0.000 1.032 114 S HN 0.196 nan 8.310 nan 0.000 0.511 115 V N 4.409 124.125 119.914 -0.329 0.000 2.732 115 V HA 0.515 4.641 4.120 0.010 0.000 0.297 115 V C -0.386 175.424 176.094 -0.474 0.000 1.060 115 V CA -0.221 61.926 62.300 -0.255 0.000 1.038 115 V CB 0.375 32.082 31.823 -0.194 0.000 1.003 115 V HN 0.699 nan 8.190 nan 0.000 0.481 116 F N 3.174 123.095 119.950 -0.048 0.000 2.591 116 F HA 0.633 5.167 4.527 0.013 0.000 0.309 116 F C -0.338 175.352 175.800 -0.183 0.000 1.098 116 F CA -0.470 57.434 58.000 -0.162 0.000 0.937 116 F CB 1.879 40.773 39.000 -0.177 0.000 1.250 116 F HN 0.292 nan 8.300 nan 0.000 0.447 117 I N 2.820 123.319 120.570 -0.119 0.000 2.509 117 I HA 0.586 4.762 4.170 0.010 0.000 0.293 117 I C -1.743 174.165 176.117 -0.347 0.000 1.020 117 I CA -0.624 60.659 61.300 -0.029 0.000 1.088 117 I CB 1.291 39.395 38.000 0.174 0.000 1.267 117 I HN 0.455 nan 8.210 nan 0.000 0.430 118 F N 8.051 128.027 119.950 0.043 0.000 2.529 118 F HA 0.580 5.103 4.527 -0.006 0.000 0.320 118 F C -2.257 173.407 175.800 -0.227 0.000 1.118 118 F CA -1.974 55.962 58.000 -0.107 0.000 0.915 118 F CB 1.759 40.730 39.000 -0.047 0.000 1.161 118 F HN 0.239 nan 8.300 nan 0.000 0.445 119 P HA 0.273 nan 4.420 nan 0.000 0.282 119 P C -2.732 174.485 177.300 -0.139 0.000 1.259 119 P CA -1.918 60.955 63.100 -0.378 0.000 0.826 119 P CB 0.832 32.112 31.700 -0.699 0.000 1.064 120 P HA 0.003 nan 4.420 nan 0.000 0.268 120 P C 0.175 177.398 177.300 -0.128 0.000 1.205 120 P CA 0.243 63.225 63.100 -0.196 0.000 0.771 120 P CB 0.223 31.696 31.700 -0.378 0.000 0.858 121 S N 1.290 116.930 115.700 -0.100 0.000 2.572 121 S HA 0.029 4.504 4.470 0.010 0.000 0.279 121 S C 0.913 175.479 174.600 -0.055 0.000 1.341 121 S CA -0.360 57.802 58.200 -0.063 0.000 1.043 121 S CB 0.378 63.542 63.200 -0.060 0.000 0.887 121 S HN 0.368 nan 8.310 nan 0.000 0.516 122 D N 1.091 121.477 120.400 -0.024 0.000 2.149 122 D HA -0.139 4.507 4.640 0.010 0.000 0.198 122 D C 1.763 178.052 176.300 -0.019 0.000 0.990 122 D CA 1.523 55.519 54.000 -0.008 0.000 0.839 122 D CB -0.316 40.490 40.800 0.010 0.000 0.948 122 D HN 0.897 nan 8.370 nan 0.000 0.460 123 E N 0.451 120.636 120.200 -0.025 0.000 2.070 123 E HA -0.269 4.087 4.350 0.010 0.000 0.197 123 E C 2.013 178.591 176.600 -0.037 0.000 1.004 123 E CA 1.291 57.675 56.400 -0.027 0.000 0.805 123 E CB 0.000 29.682 29.700 -0.031 0.000 0.744 123 E HN 0.285 nan 8.360 nan 0.000 0.451 124 Q N 0.170 119.937 119.800 -0.055 0.000 2.119 124 Q HA -0.150 4.196 4.340 0.010 0.000 0.201 124 Q C 2.380 178.336 176.000 -0.074 0.000 0.972 124 Q CA 1.006 56.767 55.803 -0.070 0.000 0.847 124 Q CB -0.024 28.656 28.738 -0.097 0.000 0.903 124 Q HN 0.374 nan 8.270 nan 0.000 0.433 125 L N 0.452 121.630 121.223 -0.075 0.000 2.017 125 L HA -0.207 4.139 4.340 0.010 0.000 0.208 125 L C 2.458 179.317 176.870 -0.018 0.000 1.073 125 L CA 1.474 56.280 54.840 -0.058 0.000 0.745 125 L CB -0.249 41.794 42.059 -0.027 0.000 0.894 125 L HN 0.186 nan 8.230 nan 0.000 0.432 126 K N -0.226 120.168 120.400 -0.011 0.000 2.152 126 K HA -0.138 4.187 4.320 0.010 0.000 0.206 126 K C 1.927 178.522 176.600 -0.008 0.000 1.048 126 K CA 1.661 57.946 56.287 -0.002 0.000 0.933 126 K CB -0.127 32.372 32.500 -0.003 0.000 0.721 126 K HN 0.359 nan 8.250 nan 0.000 0.447 127 S N -1.001 114.687 115.700 -0.019 0.000 2.603 127 S HA 0.149 4.625 4.470 0.010 0.000 0.220 127 S C 1.326 175.914 174.600 -0.019 0.000 0.967 127 S CA 0.314 58.502 58.200 -0.020 0.000 0.920 127 S CB 0.486 63.670 63.200 -0.026 0.000 0.773 127 S HN 0.475 nan 8.310 nan 0.000 0.529 128 G N 0.848 109.637 108.800 -0.018 0.000 2.238 128 G HA2 -0.193 3.772 3.960 0.010 0.000 0.217 128 G HA3 -0.193 3.772 3.960 0.010 0.000 0.217 128 G C 0.198 175.084 174.900 -0.023 0.000 0.996 128 G CA 0.011 45.103 45.100 -0.013 0.000 0.632 128 G HN 1.165 nan 8.290 nan 0.000 0.503 129 T N -1.782 112.743 114.554 -0.048 0.000 2.907 129 T HA 0.878 5.233 4.350 0.010 0.000 0.292 129 T C -0.421 174.198 174.700 -0.136 0.000 1.043 129 T CA 0.256 62.313 62.100 -0.070 0.000 1.003 129 T CB 2.434 71.264 68.868 -0.063 0.000 1.084 129 T HN 1.787 nan 8.240 nan 0.000 0.483 130 A N 1.410 124.122 122.820 -0.180 0.000 2.335 130 A HA 0.707 5.033 4.320 0.010 0.000 0.304 130 A C -0.171 177.243 177.584 -0.283 0.000 1.118 130 A CA -0.803 51.026 52.037 -0.346 0.000 0.757 130 A CB 1.203 19.845 19.000 -0.597 0.000 1.188 130 A HN 0.740 nan 8.150 nan 0.000 0.460 131 S N 1.675 117.217 115.700 -0.263 0.000 2.601 131 S HA 0.414 4.890 4.470 0.010 0.000 0.312 131 S C -0.255 174.235 174.600 -0.184 0.000 1.107 131 S CA -0.393 57.687 58.200 -0.200 0.000 1.129 131 S CB 0.857 63.975 63.200 -0.137 0.000 0.982 131 S HN 0.581 nan 8.310 nan 0.000 0.469 132 V N 4.444 124.229 119.914 -0.215 0.000 2.432 132 V HA 0.349 4.474 4.120 0.010 0.000 0.271 132 V C 0.125 176.234 176.094 0.024 0.000 1.046 132 V CA -0.523 61.731 62.300 -0.077 0.000 0.945 132 V CB 1.053 32.828 31.823 -0.081 0.000 0.992 132 V HN 0.560 nan 8.190 nan 0.000 0.471 133 V N 4.432 124.498 119.914 0.253 0.000 2.435 133 V HA 0.382 4.508 4.120 0.010 0.000 0.290 133 V C -0.103 176.352 176.094 0.600 0.000 1.030 133 V CA -0.443 62.084 62.300 0.378 0.000 0.881 133 V CB 1.753 33.709 31.823 0.221 0.000 0.983 133 V HN 0.997 nan 8.190 nan 0.000 0.445 134 c N 7.220 126.181 118.600 0.601 0.000 2.322 134 c HA 0.657 5.233 4.570 0.010 0.000 0.324 134 c C -0.487 173.802 174.090 0.333 0.000 1.249 134 c CA -0.604 55.971 56.329 0.411 0.000 1.453 134 c CB -0.578 42.029 42.510 0.162 0.000 2.145 134 c HN 0.845 nan 8.230 nan 0.000 0.466 135 L N 7.105 128.556 121.223 0.381 0.000 2.296 135 L HA 0.567 4.913 4.340 0.010 0.000 0.286 135 L C -0.476 176.596 176.870 0.337 0.000 1.023 135 L CA -0.471 54.581 54.840 0.353 0.000 0.812 135 L CB 1.234 43.532 42.059 0.399 0.000 1.223 135 L HN 0.488 nan 8.230 nan 0.000 0.421 136 L N 3.194 124.563 121.223 0.242 0.000 2.296 136 L HA 0.479 4.824 4.340 0.010 0.000 0.286 136 L C -0.473 176.605 176.870 0.347 0.000 1.023 136 L CA -0.455 54.490 54.840 0.175 0.000 0.812 136 L CB 1.372 43.378 42.059 -0.087 0.000 1.223 136 L HN 0.625 nan 8.230 nan 0.000 0.421 137 N N 1.835 120.741 118.700 0.343 0.000 2.477 137 N HA 0.263 5.009 4.740 0.010 0.000 0.284 137 N C -0.260 175.451 175.510 0.334 0.000 1.182 137 N CA -0.811 52.444 53.050 0.342 0.000 0.949 137 N CB 0.724 39.418 38.487 0.345 0.000 1.204 137 N HN 0.529 nan 8.380 nan 0.000 0.526 138 N N 1.231 120.057 118.700 0.210 0.000 2.759 138 N HA -0.220 4.525 4.740 0.010 0.000 0.277 138 N C -1.168 174.455 175.510 0.188 0.000 0.982 138 N CA 0.959 54.082 53.050 0.123 0.000 0.833 138 N CB -1.185 37.358 38.487 0.093 0.000 0.927 138 N HN 0.347 nan 8.380 nan 0.000 0.573 139 F N -0.947 119.046 119.950 0.073 0.000 2.557 139 F HA 0.811 5.343 4.527 0.008 0.000 0.336 139 F C -0.332 175.605 175.800 0.229 0.000 1.058 139 F CA -1.464 56.560 58.000 0.039 0.000 0.988 139 F CB 1.150 39.996 39.000 -0.257 0.000 1.275 139 F HN 0.059 nan 8.300 nan 0.000 0.488 140 Y N 1.304 121.802 120.300 0.330 0.000 2.465 140 Y HA 0.407 4.962 4.550 0.009 0.000 0.323 140 Y C -2.996 173.201 175.900 0.496 0.000 1.191 140 Y CA -2.025 56.270 58.100 0.325 0.000 1.082 140 Y CB 2.173 40.742 38.460 0.182 0.000 1.334 140 Y HN 0.561 nan 8.280 nan 0.000 0.449 141 P HA 0.125 nan 4.420 nan 0.000 0.277 141 P C 0.159 177.397 177.300 -0.102 0.000 1.276 141 P CA -0.086 62.669 63.100 -0.576 0.000 0.788 141 P CB 1.055 32.523 31.700 -0.387 0.000 1.114 142 R N -0.082 120.149 120.500 -0.448 0.000 2.159 142 R HA -0.139 4.207 4.340 0.010 0.000 0.237 142 R C 0.035 176.356 176.300 0.035 0.000 1.131 142 R CA 1.207 57.029 56.100 -0.463 0.000 0.982 142 R CB -0.355 29.433 30.300 -0.854 0.000 0.868 142 R HN 0.462 nan 8.270 nan 0.000 0.453 143 E N 0.602 120.828 120.200 0.043 0.000 2.059 143 E HA 0.144 4.500 4.350 0.010 0.000 0.262 143 E C -1.043 175.682 176.600 0.209 0.000 1.230 143 E CA 0.238 56.690 56.400 0.087 0.000 0.951 143 E CB 1.104 30.819 29.700 0.026 0.000 1.038 143 E HN 0.307 nan 8.360 nan 0.000 0.425 144 A N 3.906 126.785 122.820 0.097 0.000 2.393 144 A HA 0.570 4.896 4.320 0.010 0.000 0.306 144 A C -0.752 176.789 177.584 -0.071 0.000 1.050 144 A CA -0.870 51.129 52.037 -0.064 0.000 0.724 144 A CB 1.230 19.899 19.000 -0.552 0.000 1.248 144 A HN 0.370 nan 8.150 nan 0.000 0.424 145 K N 2.343 122.698 120.400 -0.075 0.000 2.449 145 K HA 0.544 4.870 4.320 0.010 0.000 0.257 145 K C -0.709 175.831 176.600 -0.100 0.000 0.989 145 K CA -0.465 55.785 56.287 -0.061 0.000 0.916 145 K CB 1.145 33.623 32.500 -0.037 0.000 1.136 145 K HN 0.787 nan 8.250 nan 0.000 0.439 146 V N 1.355 121.207 119.914 -0.103 0.000 2.481 146 V HA 0.511 4.637 4.120 0.010 0.000 0.286 146 V C -0.881 175.124 176.094 -0.148 0.000 1.042 146 V CA -0.517 61.682 62.300 -0.168 0.000 0.928 146 V CB 1.357 33.075 31.823 -0.176 0.000 0.986 146 V HN 0.785 nan 8.190 nan 0.000 0.462 147 Q N 3.389 123.051 119.800 -0.230 0.000 2.323 147 Q HA 0.494 4.840 4.340 0.010 0.000 0.271 147 Q C -1.752 174.100 176.000 -0.246 0.000 1.048 147 Q CA -0.222 55.498 55.803 -0.139 0.000 0.792 147 Q CB 2.737 31.430 28.738 -0.075 0.000 1.280 147 Q HN 0.872 nan 8.270 nan 0.000 0.441 148 W N 2.051 123.362 121.300 0.017 0.000 2.417 148 W HA 0.436 5.099 4.660 0.006 0.000 0.317 148 W C -0.080 176.431 176.519 -0.014 0.000 1.121 148 W CA -0.368 56.993 57.345 0.026 0.000 1.208 148 W CB 1.185 30.678 29.460 0.054 0.000 1.253 148 W HN 0.228 nan 8.180 nan 0.000 0.533 149 K N 3.020 123.532 120.400 0.186 0.000 2.616 149 K HA 0.365 4.691 4.320 0.010 0.000 0.241 149 K C -1.278 175.301 176.600 -0.036 0.000 0.961 149 K CA -0.714 55.597 56.287 0.041 0.000 0.942 149 K CB 1.704 34.192 32.500 -0.020 0.000 1.153 149 K HN 0.146 nan 8.250 nan 0.000 0.452 150 V N 3.795 123.622 119.914 -0.145 0.000 2.353 150 V HA 0.066 4.191 4.120 0.010 0.000 0.264 150 V C -0.000 175.843 176.094 -0.418 0.000 1.049 150 V CA -0.244 61.786 62.300 -0.450 0.000 0.896 150 V CB 0.646 32.102 31.823 -0.612 0.000 1.025 150 V HN 0.839 nan 8.190 nan 0.000 0.475 151 D N 4.509 124.689 120.400 -0.365 0.000 2.746 151 D HA -0.174 4.472 4.640 0.010 0.000 0.236 151 D C 0.679 176.896 176.300 -0.139 0.000 1.129 151 D CA 0.861 54.732 54.000 -0.214 0.000 0.691 151 D CB -1.087 39.627 40.800 -0.144 0.000 1.077 151 D HN 0.824 nan 8.370 nan 0.000 0.432 152 N N -2.537 116.087 118.700 -0.126 0.000 2.714 152 N HA -0.220 4.526 4.740 0.010 0.000 0.250 152 N C -0.196 175.274 175.510 -0.067 0.000 1.117 152 N CA 1.386 54.388 53.050 -0.080 0.000 0.719 152 N CB -1.235 37.215 38.487 -0.063 0.000 1.081 152 N HN 0.642 nan 8.380 nan 0.000 0.557 153 A N 0.115 122.884 122.820 -0.085 0.000 2.303 153 A HA 0.569 4.895 4.320 0.010 0.000 0.320 153 A C 0.309 177.868 177.584 -0.042 0.000 1.192 153 A CA -0.578 51.420 52.037 -0.064 0.000 0.821 153 A CB 0.986 19.936 19.000 -0.083 0.000 1.188 153 A HN 0.160 nan 8.150 nan 0.000 0.492 154 L N 2.561 123.776 121.223 -0.014 0.000 2.540 154 L HA 0.074 4.420 4.340 0.010 0.000 0.276 154 L C -0.067 176.822 176.870 0.033 0.000 1.212 154 L CA 0.900 55.749 54.840 0.016 0.000 0.893 154 L CB 0.351 42.418 42.059 0.014 0.000 1.138 154 L HN 0.674 nan 8.230 nan 0.000 0.491 155 Q N 2.832 122.683 119.800 0.084 0.000 2.282 155 Q HA 0.540 4.886 4.340 0.010 0.000 0.260 155 Q C -0.865 175.201 176.000 0.109 0.000 0.964 155 Q CA -0.387 55.474 55.803 0.097 0.000 0.880 155 Q CB 2.141 30.970 28.738 0.152 0.000 1.286 155 Q HN 0.560 nan 8.270 nan 0.000 0.445 156 S N -0.314 115.429 115.700 0.072 0.000 2.566 156 S HA 0.664 5.140 4.470 0.010 0.000 0.273 156 S C 0.412 175.040 174.600 0.047 0.000 1.157 156 S CA -0.113 58.127 58.200 0.067 0.000 0.938 156 S CB 1.803 65.034 63.200 0.052 0.000 1.087 156 S HN 0.830 nan 8.310 nan 0.000 0.474 157 G N 2.660 111.488 108.800 0.046 0.000 2.232 157 G HA2 -0.249 3.717 3.960 0.010 0.000 0.226 157 G HA3 -0.249 3.717 3.960 0.010 0.000 0.226 157 G C 0.085 174.996 174.900 0.017 0.000 0.996 157 G CA 0.222 45.341 45.100 0.030 0.000 0.626 157 G HN 0.866 nan 8.290 nan 0.000 0.509 158 N N 0.448 119.152 118.700 0.007 0.000 2.291 158 N HA 0.402 5.148 4.740 0.010 0.000 0.244 158 N C 0.122 175.586 175.510 -0.076 0.000 1.216 158 N CA 0.539 53.571 53.050 -0.029 0.000 0.879 158 N CB 0.425 38.891 38.487 -0.036 0.000 1.167 158 N HN 0.827 nan 8.380 nan 0.000 0.515 159 S N -0.590 115.098 115.700 -0.020 0.000 2.526 159 S HA 0.635 5.111 4.470 0.010 0.000 0.293 159 S C -0.856 173.783 174.600 0.065 0.000 1.092 159 S CA -0.782 57.419 58.200 0.001 0.000 0.980 159 S CB 2.094 65.397 63.200 0.171 0.000 1.048 159 S HN 0.168 nan 8.310 nan 0.000 0.483 160 Q N 1.079 120.927 119.800 0.080 0.000 2.274 160 Q HA 0.418 4.764 4.340 0.010 0.000 0.268 160 Q C -1.170 174.898 176.000 0.114 0.000 1.015 160 Q CA -0.432 55.419 55.803 0.080 0.000 0.775 160 Q CB 2.505 31.268 28.738 0.042 0.000 1.256 160 Q HN 0.723 nan 8.270 nan 0.000 0.442 161 E N 0.856 121.122 120.200 0.111 0.000 2.250 161 E HA 0.584 4.940 4.350 0.010 0.000 0.269 161 E C -0.789 175.868 176.600 0.095 0.000 1.018 161 E CA -0.612 55.858 56.400 0.118 0.000 0.873 161 E CB 1.829 31.594 29.700 0.109 0.000 1.134 161 E HN 0.296 nan 8.360 nan 0.000 0.403 162 S N 1.201 116.963 115.700 0.104 0.000 2.706 162 S HA 0.262 4.738 4.470 0.010 0.000 0.270 162 S C -1.340 173.326 174.600 0.110 0.000 1.163 162 S CA -0.661 57.593 58.200 0.090 0.000 1.042 162 S CB 0.684 63.929 63.200 0.076 0.000 1.079 162 S HN 0.232 nan 8.310 nan 0.000 0.474 163 V N 4.960 124.936 119.914 0.104 0.000 2.439 163 V HA 0.516 4.642 4.120 0.010 0.000 0.282 163 V C 1.140 177.305 176.094 0.118 0.000 1.039 163 V CA -0.601 61.774 62.300 0.124 0.000 0.913 163 V CB 1.318 33.194 31.823 0.089 0.000 0.983 163 V HN 0.957 nan 8.190 nan 0.000 0.460 164 T N 1.566 116.199 114.554 0.132 0.000 2.698 164 T HA 0.356 4.712 4.350 0.010 0.000 0.295 164 T C 0.001 174.795 174.700 0.157 0.000 1.007 164 T CA -0.429 61.735 62.100 0.106 0.000 0.980 164 T CB 0.946 69.853 68.868 0.064 0.000 1.036 164 T HN 0.601 nan 8.240 nan 0.000 0.526 165 E N -0.095 120.159 120.200 0.090 0.000 2.318 165 E HA 0.190 4.546 4.350 0.010 0.000 0.265 165 E C -0.141 176.418 176.600 -0.069 0.000 1.069 165 E CA -0.464 55.990 56.400 0.089 0.000 0.893 165 E CB 0.763 30.490 29.700 0.045 0.000 1.076 165 E HN 0.674 nan 8.360 nan 0.000 0.414 166 Q N 2.261 121.936 119.800 -0.208 0.000 2.242 166 Q HA -0.110 4.236 4.340 0.010 0.000 0.284 166 Q C -0.431 175.351 176.000 -0.363 0.000 1.130 166 Q CA 0.140 55.538 55.803 -0.675 0.000 0.940 166 Q CB 0.301 28.719 28.738 -0.533 0.000 1.146 166 Q HN 0.476 nan 8.270 nan 0.000 0.388 167 D N 2.498 122.680 120.400 -0.363 0.000 2.586 167 D HA -0.095 4.551 4.640 0.010 0.000 0.234 167 D C 0.696 176.896 176.300 -0.167 0.000 1.132 167 D CA 0.614 54.492 54.000 -0.204 0.000 0.860 167 D CB 0.904 41.600 40.800 -0.173 0.000 1.159 167 D HN 0.769 nan 8.370 nan 0.000 0.490 168 S N 3.948 119.583 115.700 -0.109 0.000 2.419 168 S HA -0.190 4.286 4.470 0.010 0.000 0.233 168 S C 1.488 176.041 174.600 -0.077 0.000 1.016 168 S CA 0.846 58.997 58.200 -0.082 0.000 0.974 168 S CB 0.069 63.241 63.200 -0.047 0.000 0.786 168 S HN 0.553 nan 8.310 nan 0.000 0.492 169 K N 1.175 121.530 120.400 -0.074 0.000 2.166 169 K HA 0.044 4.370 4.320 0.010 0.000 0.201 169 K C 0.809 177.363 176.600 -0.076 0.000 1.052 169 K CA 1.273 57.523 56.287 -0.062 0.000 0.969 169 K CB -0.048 32.425 32.500 -0.045 0.000 0.761 169 K HN 0.644 nan 8.250 nan 0.000 0.459 170 D N -1.692 118.649 120.400 -0.098 0.000 2.527 170 D HA 0.091 4.737 4.640 0.010 0.000 0.224 170 D C -0.253 175.953 176.300 -0.156 0.000 1.217 170 D CA -0.237 53.699 54.000 -0.107 0.000 0.819 170 D CB 0.704 41.459 40.800 -0.075 0.000 1.061 170 D HN -0.149 nan 8.370 nan 0.000 0.515 171 S N -0.743 114.840 115.700 -0.194 0.000 3.445 171 S HA -0.201 4.274 4.470 0.010 0.000 0.319 171 S C 0.596 175.045 174.600 -0.251 0.000 1.209 171 S CA 1.186 59.236 58.200 -0.250 0.000 0.934 171 S CB -2.696 60.348 63.200 -0.259 0.000 0.999 171 S HN 0.822 nan 8.310 nan 0.000 0.582 172 T N -1.330 113.071 114.554 -0.255 0.000 2.936 172 T HA 0.774 5.130 4.350 0.010 0.000 0.282 172 T C -0.210 174.193 174.700 -0.496 0.000 1.003 172 T CA -0.685 61.287 62.100 -0.213 0.000 1.005 172 T CB 1.168 69.986 68.868 -0.083 0.000 1.097 172 T HN 0.192 nan 8.240 nan 0.000 0.532 173 Y N -0.737 119.313 120.300 -0.416 0.000 2.650 173 Y HA 0.697 5.252 4.550 0.009 0.000 0.331 173 Y C 0.471 176.019 175.900 -0.587 0.000 1.082 173 Y CA -0.987 56.795 58.100 -0.531 0.000 1.171 173 Y CB 2.362 40.387 38.460 -0.725 0.000 1.326 173 Y HN 0.761 nan 8.280 nan 0.000 0.513 174 S N 1.130 116.784 115.700 -0.076 0.000 2.536 174 S HA 0.633 5.109 4.470 0.010 0.000 0.271 174 S C -1.789 173.002 174.600 0.318 0.000 1.134 174 S CA -0.729 57.594 58.200 0.205 0.000 0.897 174 S CB 1.884 65.176 63.200 0.153 0.000 1.094 174 S HN 0.568 nan 8.310 nan 0.000 0.473 175 L N 2.243 123.737 121.223 0.452 0.000 2.354 175 L HA 0.879 5.225 4.340 0.010 0.000 0.264 175 L C -1.109 175.896 176.870 0.225 0.000 1.008 175 L CA -0.331 54.695 54.840 0.310 0.000 0.819 175 L CB 2.043 44.298 42.059 0.327 0.000 1.339 175 L HN 0.805 nan 8.230 nan 0.000 0.420 176 S N 1.367 117.177 115.700 0.182 0.000 2.672 176 S HA 0.553 5.029 4.470 0.010 0.000 0.291 176 S C -0.860 173.856 174.600 0.192 0.000 1.145 176 S CA -0.608 57.701 58.200 0.183 0.000 1.013 176 S CB 1.579 64.864 63.200 0.140 0.000 1.017 176 S HN 0.585 nan 8.310 nan 0.000 0.487 177 S N 2.056 117.913 115.700 0.261 0.000 2.472 177 S HA 0.756 5.232 4.470 0.010 0.000 0.303 177 S C -0.698 174.154 174.600 0.419 0.000 1.099 177 S CA -0.317 58.091 58.200 0.347 0.000 1.077 177 S CB 1.056 64.515 63.200 0.432 0.000 1.031 177 S HN 0.787 nan 8.310 nan 0.000 0.487 178 T N 4.859 119.558 114.554 0.243 0.000 2.809 178 T HA 0.421 4.777 4.350 0.010 0.000 0.284 178 T C -1.019 173.573 174.700 -0.181 0.000 0.992 178 T CA -0.402 61.732 62.100 0.057 0.000 0.957 178 T CB 1.045 69.925 68.868 0.020 0.000 0.942 178 T HN 0.516 nan 8.240 nan 0.000 0.439 179 L N 4.103 124.992 121.223 -0.556 0.000 2.265 179 L HA 0.583 4.929 4.340 0.010 0.000 0.289 179 L C -0.312 176.328 176.870 -0.383 0.000 1.033 179 L CA 0.214 54.619 54.840 -0.725 0.000 0.814 179 L CB 0.898 42.082 42.059 -1.459 0.000 1.203 179 L HN 0.558 nan 8.230 nan 0.000 0.423 180 T N 6.571 120.990 114.554 -0.225 0.000 2.770 180 T HA 0.633 4.989 4.350 0.010 0.000 0.283 180 T C -0.289 174.359 174.700 -0.086 0.000 0.988 180 T CA -0.282 61.732 62.100 -0.144 0.000 0.957 180 T CB 0.762 69.570 68.868 -0.100 0.000 0.930 180 T HN 0.447 nan 8.240 nan 0.000 0.443 181 L N 1.963 123.150 121.223 -0.061 0.000 2.309 181 L HA 0.643 4.989 4.340 0.010 0.000 0.261 181 L C 0.492 177.368 176.870 0.011 0.000 1.021 181 L CA -1.179 53.672 54.840 0.018 0.000 0.823 181 L CB 2.245 44.378 42.059 0.123 0.000 1.366 181 L HN 0.667 nan 8.230 nan 0.000 0.423 182 S N -0.563 115.165 115.700 0.045 0.000 2.584 182 S HA 0.183 4.659 4.470 0.010 0.000 0.273 182 S C 0.796 175.437 174.600 0.069 0.000 1.311 182 S CA -0.591 57.629 58.200 0.033 0.000 1.034 182 S CB 1.570 64.791 63.200 0.035 0.000 0.939 182 S HN 0.729 nan 8.310 nan 0.000 0.513 183 K N 1.647 122.074 120.400 0.044 0.000 2.077 183 K HA -0.277 4.049 4.320 0.010 0.000 0.213 183 K C 2.154 178.839 176.600 0.143 0.000 1.051 183 K CA 1.823 58.162 56.287 0.086 0.000 0.929 183 K CB -0.937 31.592 32.500 0.049 0.000 0.715 183 K HN 0.830 nan 8.250 nan 0.000 0.451 184 A N 1.511 124.384 122.820 0.090 0.000 1.883 184 A HA -0.211 4.115 4.320 0.010 0.000 0.217 184 A C 1.773 179.402 177.584 0.075 0.000 1.186 184 A CA 2.063 54.142 52.037 0.069 0.000 0.624 184 A CB -0.582 18.442 19.000 0.039 0.000 0.822 184 A HN 0.445 nan 8.150 nan 0.000 0.444 185 D N -1.804 118.661 120.400 0.108 0.000 2.144 185 D HA -0.146 4.500 4.640 0.010 0.000 0.200 185 D C 1.686 178.134 176.300 0.247 0.000 0.978 185 D CA 1.520 55.601 54.000 0.134 0.000 0.833 185 D CB -0.364 40.542 40.800 0.178 0.000 0.961 185 D HN 0.600 nan 8.370 nan 0.000 0.470 186 Y N 2.174 122.566 120.300 0.154 0.000 2.114 186 Y HA -0.179 4.376 4.550 0.008 0.000 0.284 186 Y C 2.037 178.059 175.900 0.203 0.000 1.143 186 Y CA 1.649 59.884 58.100 0.224 0.000 1.135 186 Y CB -0.262 38.239 38.460 0.068 0.000 0.980 186 Y HN -0.075 nan 8.280 nan 0.000 0.499 187 E N 0.307 120.559 120.200 0.087 0.000 2.331 187 E HA -0.185 4.171 4.350 0.010 0.000 0.199 187 E C 1.064 177.597 176.600 -0.112 0.000 1.008 187 E CA 1.220 57.587 56.400 -0.054 0.000 0.843 187 E CB -0.183 29.537 29.700 0.034 0.000 0.761 187 E HN 0.611 nan 8.360 nan 0.000 0.507 188 K N 0.467 120.762 120.400 -0.175 0.000 2.577 188 K HA 0.130 4.455 4.320 0.010 0.000 0.210 188 K C -0.239 176.022 176.600 -0.564 0.000 1.048 188 K CA 0.080 56.173 56.287 -0.323 0.000 1.188 188 K CB 0.260 32.561 32.500 -0.332 0.000 0.910 188 K HN 0.009 nan 8.250 nan 0.000 0.483 189 H N 0.482 119.507 119.070 -0.075 0.000 2.974 189 H HA 0.182 4.743 4.556 0.009 0.000 0.366 189 H C -0.286 174.938 175.328 -0.173 0.000 1.155 189 H CA -0.810 55.143 56.048 -0.158 0.000 1.186 189 H CB 2.518 32.136 29.762 -0.239 0.000 1.799 189 H HN 0.004 nan 8.280 nan 0.000 0.541 190 K N 1.643 121.989 120.400 -0.090 0.000 2.214 190 K HA 0.188 4.514 4.320 0.010 0.000 0.210 190 K C -0.131 176.358 176.600 -0.185 0.000 1.036 190 K CA 0.376 56.604 56.287 -0.097 0.000 0.958 190 K CB 0.571 33.029 32.500 -0.070 0.000 0.973 190 K HN 0.200 nan 8.250 nan 0.000 0.466 191 V N 2.849 122.599 119.914 -0.274 0.000 2.432 191 V HA 0.156 4.281 4.120 0.010 0.000 0.271 191 V C -0.975 174.803 176.094 -0.526 0.000 1.046 191 V CA -0.336 61.782 62.300 -0.304 0.000 0.945 191 V CB 0.285 31.996 31.823 -0.187 0.000 0.992 191 V HN 0.163 nan 8.190 nan 0.000 0.471 192 Y N 3.219 123.285 120.300 -0.389 0.000 2.356 192 Y HA 0.676 5.233 4.550 0.012 0.000 0.334 192 Y C 0.413 176.305 175.900 -0.014 0.000 0.958 192 Y CA -0.360 57.619 58.100 -0.202 0.000 1.196 192 Y CB 1.710 39.943 38.460 -0.377 0.000 1.137 192 Y HN 0.725 nan 8.280 nan 0.000 0.485 193 A N 2.252 125.156 122.820 0.140 0.000 2.342 193 A HA 0.602 4.928 4.320 0.010 0.000 0.323 193 A C -1.118 176.420 177.584 -0.076 0.000 1.125 193 A CA -0.656 51.414 52.037 0.056 0.000 0.785 193 A CB 0.822 19.805 19.000 -0.028 0.000 1.221 193 A HN 0.838 nan 8.150 nan 0.000 0.463 194 c N 3.067 121.505 118.600 -0.269 0.000 2.250 194 c HA 0.547 5.123 4.570 0.010 0.000 0.319 194 c C 0.108 173.976 174.090 -0.370 0.000 1.124 194 c CA -0.463 55.475 56.329 -0.652 0.000 1.527 194 c CB -1.076 40.972 42.510 -0.770 0.000 2.001 194 c HN 0.895 nan 8.230 nan 0.000 0.435 195 E N 4.532 124.543 120.200 -0.315 0.000 2.105 195 E HA 0.440 4.796 4.350 0.010 0.000 0.285 195 E C -1.014 175.462 176.600 -0.206 0.000 1.055 195 E CA -0.182 56.097 56.400 -0.202 0.000 0.843 195 E CB 0.942 30.559 29.700 -0.139 0.000 1.067 195 E HN 0.620 nan 8.360 nan 0.000 0.398 196 V N 4.792 124.598 119.914 -0.180 0.000 2.370 196 V HA 0.278 4.404 4.120 0.010 0.000 0.283 196 V C 0.173 176.197 176.094 -0.117 0.000 1.023 196 V CA -0.484 61.713 62.300 -0.172 0.000 0.857 196 V CB 1.544 33.249 31.823 -0.196 0.000 0.985 196 V HN 0.812 nan 8.190 nan 0.000 0.443 197 T N 2.040 116.537 114.554 -0.094 0.000 2.792 197 T HA 0.700 5.056 4.350 0.010 0.000 0.280 197 T C -0.931 173.767 174.700 -0.003 0.000 0.990 197 T CA -0.564 61.505 62.100 -0.050 0.000 0.960 197 T CB 1.224 70.062 68.868 -0.049 0.000 0.939 197 T HN 0.821 nan 8.240 nan 0.000 0.439 198 H N 1.569 120.574 119.070 -0.108 0.000 2.961 198 H HA 0.387 4.949 4.556 0.011 0.000 0.371 198 H C 0.789 176.092 175.328 -0.041 0.000 1.190 198 H CA -0.652 55.338 56.048 -0.097 0.000 1.138 198 H CB 2.341 32.013 29.762 -0.149 0.000 1.816 198 H HN 0.669 nan 8.280 nan 0.000 0.551 199 Q N 2.139 121.511 119.800 -0.714 0.000 2.515 199 Q HA -0.043 4.303 4.340 0.010 0.000 0.215 199 Q C 0.381 176.146 176.000 -0.392 0.000 0.983 199 Q CA 1.445 56.950 55.803 -0.497 0.000 0.905 199 Q CB -0.152 28.334 28.738 -0.419 0.000 0.961 199 Q HN 0.825 nan 8.270 nan 0.000 0.503 200 G N -0.207 108.349 108.800 -0.407 0.000 3.774 200 G HA2 0.331 4.296 3.960 0.010 0.000 0.287 200 G HA3 0.331 4.296 3.960 0.010 0.000 0.287 200 G C -0.383 174.535 174.900 0.031 0.000 1.030 200 G CA -0.330 44.740 45.100 -0.051 0.000 0.824 200 G HN 0.101 nan 8.290 nan 0.000 0.518 201 L N 0.938 122.157 121.223 -0.007 0.000 2.372 201 L HA 0.265 4.610 4.340 0.010 0.000 0.274 201 L C 1.254 178.112 176.870 -0.020 0.000 0.988 201 L CA -0.669 54.173 54.840 0.004 0.000 0.833 201 L CB 2.007 44.074 42.059 0.014 0.000 1.236 201 L HN 0.029 nan 8.230 nan 0.000 0.410 202 S N 0.613 116.303 115.700 -0.017 0.000 2.387 202 S HA -0.096 4.380 4.470 0.010 0.000 0.230 202 S C 0.654 175.239 174.600 -0.024 0.000 1.035 202 S CA 1.068 59.256 58.200 -0.020 0.000 1.014 202 S CB -0.070 63.120 63.200 -0.015 0.000 0.836 202 S HN 0.667 nan 8.310 nan 0.000 0.466 203 S N 0.887 116.572 115.700 -0.025 0.000 2.549 203 S HA 0.485 4.961 4.470 0.010 0.000 0.280 203 S C -3.030 171.549 174.600 -0.035 0.000 1.109 203 S CA -1.355 56.828 58.200 -0.029 0.000 0.905 203 S CB 1.662 64.846 63.200 -0.027 0.000 1.081 203 S HN -0.053 nan 8.310 nan 0.000 0.477 204 P HA 0.071 nan 4.420 nan 0.000 0.261 204 P C -0.367 176.896 177.300 -0.061 0.000 1.203 204 P CA -0.152 62.916 63.100 -0.053 0.000 0.767 204 P CB 0.040 31.707 31.700 -0.055 0.000 0.785 205 V N 2.747 122.619 119.914 -0.071 0.000 2.583 205 V HA 0.478 4.604 4.120 0.010 0.000 0.287 205 V C -0.217 175.818 176.094 -0.099 0.000 1.051 205 V CA 0.303 62.555 62.300 -0.080 0.000 1.010 205 V CB 1.123 32.895 31.823 -0.085 0.000 0.988 205 V HN 0.396 nan 8.190 nan 0.000 0.478 206 T N 6.364 120.865 114.554 -0.088 0.000 2.812 206 T HA 0.513 4.869 4.350 0.010 0.000 0.282 206 T C -0.561 174.091 174.700 -0.079 0.000 0.990 206 T CA -0.652 61.391 62.100 -0.096 0.000 0.960 206 T CB 1.253 70.074 68.868 -0.078 0.000 0.948 206 T HN 0.767 nan 8.240 nan 0.000 0.438 207 K N 2.604 122.953 120.400 -0.085 0.000 2.244 207 K HA 0.756 5.082 4.320 0.010 0.000 0.260 207 K C -0.311 176.311 176.600 0.037 0.000 0.951 207 K CA -0.585 55.680 56.287 -0.038 0.000 0.826 207 K CB 1.954 34.416 32.500 -0.063 0.000 1.108 207 K HN 0.849 nan 8.250 nan 0.000 0.433 208 S N 1.357 117.123 115.700 0.110 0.000 2.688 208 S HA 0.824 5.299 4.470 0.010 0.000 0.275 208 S C -0.928 173.874 174.600 0.336 0.000 1.175 208 S CA -0.981 57.344 58.200 0.209 0.000 0.818 208 S CB 1.319 64.561 63.200 0.070 0.000 1.157 208 S HN 0.525 nan 8.310 nan 0.000 0.482 209 F N -1.223 118.812 119.950 0.141 0.000 2.693 209 F HA 0.688 5.227 4.527 0.020 0.000 0.309 209 F C -1.553 174.347 175.800 0.167 0.000 1.129 209 F CA -1.103 56.976 58.000 0.132 0.000 0.948 209 F CB 1.096 40.178 39.000 0.137 0.000 1.315 209 F HN 0.518 nan 8.300 nan 0.000 0.447 210 N N 1.840 120.614 118.700 0.122 0.000 2.421 210 N HA 0.246 4.992 4.740 0.010 0.000 0.285 210 N C -0.964 174.630 175.510 0.139 0.000 1.027 210 N CA -0.729 52.333 53.050 0.020 0.000 0.918 210 N CB 2.242 40.756 38.487 0.046 0.000 1.152 210 N HN 0.720 nan 8.380 nan 0.000 0.485 211 R N 1.054 121.590 120.500 0.061 0.000 2.488 211 R HA 0.061 4.407 4.340 0.010 0.000 0.317 211 R C 0.861 177.241 176.300 0.134 0.000 0.941 211 R CA 1.262 57.442 56.100 0.134 0.000 1.076 211 R CB -0.415 29.834 30.300 -0.084 0.000 0.917 211 R HN 0.891 nan 8.270 nan 0.000 0.407 212 G N 3.364 112.286 108.800 0.204 0.000 2.176 212 G HA2 -0.309 3.657 3.960 0.010 0.000 0.232 212 G HA3 -0.309 3.657 3.960 0.010 0.000 0.232 212 G C 0.440 175.414 174.900 0.124 0.000 0.986 212 G CA 0.390 45.573 45.100 0.139 0.000 0.643 212 G HN 0.795 nan 8.290 nan 0.000 0.522 213 E N -0.262 120.032 120.200 0.157 0.000 2.442 213 E HA 0.270 4.625 4.350 0.010 0.000 0.195 213 E C 1.478 178.143 176.600 0.109 0.000 1.030 213 E CA 0.585 57.057 56.400 0.121 0.000 0.869 213 E CB -0.173 29.603 29.700 0.127 0.000 0.857 213 E HN 0.773 nan 8.360 nan 0.000 0.505 214 C N 0.000 119.373 119.300 0.122 0.000 2.653 214 C HA 0.000 4.466 4.460 0.010 0.000 0.325 214 C CA 0.000 59.065 59.018 0.079 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568