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 3hc4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcKASQNVG INVAWYQQKP GKAPKLLISS DATA SEQUENCE ASYRYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYFcQQ YDTYPFTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.323 176.300 0.038 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.832 40.800 0.053 0.000 0.688 2 I N 0.581 121.172 120.570 0.034 0.000 2.436 2 I HA 0.085 4.306 4.170 0.085 0.000 0.289 2 I C 0.718 176.850 176.117 0.025 0.000 1.083 2 I CA -0.088 61.225 61.300 0.022 0.000 1.372 2 I CB 0.548 38.550 38.000 0.002 0.000 1.408 2 I HN 0.224 nan 8.210 nan 0.000 0.516 3 Q N 7.044 126.863 119.800 0.032 0.000 2.286 3 Q HA 0.299 4.690 4.340 0.085 0.000 0.257 3 Q C -0.961 175.061 176.000 0.037 0.000 0.941 3 Q CA -0.470 55.357 55.803 0.041 0.000 0.912 3 Q CB 0.884 29.649 28.738 0.045 0.000 1.192 3 Q HN 0.487 nan 8.270 nan 0.000 0.410 4 M N 3.335 122.959 119.600 0.041 0.000 2.114 4 M HA 0.304 4.835 4.480 0.085 0.000 0.332 4 M C -1.016 175.323 176.300 0.065 0.000 1.014 4 M CA -0.326 54.993 55.300 0.031 0.000 0.956 4 M CB 1.351 33.942 32.600 -0.014 0.000 1.551 4 M HN 0.484 nan 8.290 nan 0.000 0.427 5 T N 3.724 118.322 114.554 0.073 0.000 2.791 5 T HA 0.465 4.866 4.350 0.085 0.000 0.288 5 T C 0.003 174.766 174.700 0.104 0.000 0.999 5 T CA -0.592 61.559 62.100 0.086 0.000 0.952 5 T CB 1.442 70.355 68.868 0.074 0.000 0.938 5 T HN 0.500 nan 8.240 nan 0.000 0.444 6 Q N 1.580 121.450 119.800 0.116 0.000 2.222 6 Q HA 0.688 5.079 4.340 0.085 0.000 0.252 6 Q C -0.561 175.513 176.000 0.124 0.000 0.926 6 Q CA -0.714 55.178 55.803 0.149 0.000 0.899 6 Q CB 1.471 30.309 28.738 0.167 0.000 1.250 6 Q HN 0.523 nan 8.270 nan 0.000 0.441 7 S N 2.262 118.042 115.700 0.133 0.000 2.547 7 S HA 0.527 5.048 4.470 0.085 0.000 0.281 7 S C -2.476 172.180 174.600 0.092 0.000 1.118 7 S CA -1.104 57.155 58.200 0.097 0.000 0.947 7 S CB 1.773 65.022 63.200 0.081 0.000 1.053 7 S HN 0.455 nan 8.310 nan 0.000 0.482 8 P HA 0.257 nan 4.420 nan 0.000 0.279 8 P C 0.618 177.960 177.300 0.070 0.000 1.282 8 P CA -0.501 62.637 63.100 0.063 0.000 0.788 8 P CB 0.516 32.247 31.700 0.052 0.000 1.139 9 S N -1.851 113.885 115.700 0.059 0.000 2.414 9 S HA 0.059 4.580 4.470 0.085 0.000 0.227 9 S C 0.999 175.633 174.600 0.057 0.000 1.022 9 S CA 0.492 58.725 58.200 0.055 0.000 0.958 9 S CB -0.426 62.803 63.200 0.048 0.000 0.797 9 S HN 0.603 nan 8.310 nan 0.000 0.493 10 S N 0.134 115.871 115.700 0.061 0.000 2.556 10 S HA 0.722 5.243 4.470 0.085 0.000 0.271 10 S C -1.745 172.904 174.600 0.082 0.000 1.135 10 S CA -0.934 57.312 58.200 0.076 0.000 0.858 10 S CB 1.398 64.637 63.200 0.066 0.000 1.114 10 S HN 0.813 nan 8.310 nan 0.000 0.468 11 L N 0.435 121.723 121.223 0.109 0.000 2.506 11 L HA 0.867 5.257 4.340 0.085 0.000 0.257 11 L C -0.918 176.048 176.870 0.161 0.000 0.964 11 L CA -0.523 54.383 54.840 0.110 0.000 0.836 11 L CB 1.763 43.871 42.059 0.082 0.000 1.384 11 L HN 0.402 nan 8.230 nan 0.000 0.410 12 S N 1.009 116.806 115.700 0.162 0.000 2.451 12 S HA 0.980 5.501 4.470 0.085 0.000 0.301 12 S C -0.268 174.449 174.600 0.194 0.000 1.116 12 S CA -0.049 58.280 58.200 0.215 0.000 1.093 12 S CB 1.478 64.821 63.200 0.238 0.000 1.017 12 S HN 1.124 nan 8.310 nan 0.000 0.482 13 A N 2.150 125.125 122.820 0.259 0.000 2.594 13 A HA 0.854 5.224 4.320 0.085 0.000 0.291 13 A C -0.666 177.096 177.584 0.296 0.000 1.105 13 A CA -0.748 51.425 52.037 0.227 0.000 0.694 13 A CB 1.407 20.508 19.000 0.170 0.000 1.291 13 A HN 0.609 nan 8.150 nan 0.000 0.410 14 S N -0.425 115.394 115.700 0.198 0.000 2.578 14 S HA 0.554 5.075 4.470 0.085 0.000 0.301 14 S C -0.058 174.657 174.600 0.193 0.000 1.091 14 S CA -0.576 57.740 58.200 0.193 0.000 1.032 14 S CB 1.617 64.867 63.200 0.084 0.000 1.064 14 S HN 0.795 nan 8.310 nan 0.000 0.508 15 V N 2.338 122.383 119.914 0.220 0.000 2.644 15 V HA 0.287 4.458 4.120 0.085 0.000 0.305 15 V C 1.502 177.617 176.094 0.035 0.000 1.053 15 V CA 1.890 64.262 62.300 0.120 0.000 1.186 15 V CB -0.140 31.758 31.823 0.125 0.000 0.895 15 V HN 1.316 nan 8.190 nan 0.000 0.490 16 G N 3.776 112.564 108.800 -0.019 0.000 2.213 16 G HA2 -0.183 3.827 3.960 0.085 0.000 0.236 16 G HA3 -0.183 3.827 3.960 0.085 0.000 0.236 16 G C -0.047 174.823 174.900 -0.050 0.000 0.991 16 G CA 0.039 45.117 45.100 -0.037 0.000 0.629 16 G HN 0.673 nan 8.290 nan 0.000 0.517 17 D N 0.326 120.699 120.400 -0.044 0.000 2.362 17 D HA 0.447 5.138 4.640 0.085 0.000 0.242 17 D C 0.860 177.103 176.300 -0.095 0.000 1.132 17 D CA -0.202 53.769 54.000 -0.049 0.000 0.907 17 D CB 0.699 41.487 40.800 -0.019 0.000 1.195 17 D HN 0.448 nan 8.370 nan 0.000 0.429 18 R N 0.936 121.383 120.500 -0.088 0.000 2.340 18 R HA 0.411 4.802 4.340 0.085 0.000 0.300 18 R C -1.240 174.991 176.300 -0.116 0.000 1.069 18 R CA -0.388 55.642 56.100 -0.116 0.000 0.984 18 R CB 0.468 30.712 30.300 -0.093 0.000 1.003 18 R HN 0.148 nan 8.270 nan 0.000 0.459 19 V N 3.601 123.418 119.914 -0.163 0.000 2.540 19 V HA 0.386 4.557 4.120 0.085 0.000 0.302 19 V C -0.566 175.420 176.094 -0.180 0.000 1.035 19 V CA -0.632 61.572 62.300 -0.159 0.000 0.873 19 V CB 2.326 34.027 31.823 -0.204 0.000 0.992 19 V HN 0.864 nan 8.190 nan 0.000 0.428 20 T N 6.005 120.478 114.554 -0.134 0.000 2.841 20 T HA 0.697 5.098 4.350 0.085 0.000 0.285 20 T C -0.580 174.059 174.700 -0.102 0.000 0.991 20 T CA -0.180 61.841 62.100 -0.132 0.000 0.966 20 T CB 1.093 69.911 68.868 -0.084 0.000 0.962 20 T HN 0.391 nan 8.240 nan 0.000 0.438 21 I N 3.207 123.695 120.570 -0.137 0.000 2.465 21 I HA 0.468 4.689 4.170 0.085 0.000 0.291 21 I C 0.519 176.676 176.117 0.066 0.000 1.014 21 I CA -0.807 60.471 61.300 -0.037 0.000 1.093 21 I CB 2.259 40.221 38.000 -0.063 0.000 1.267 21 I HN 0.648 nan 8.210 nan 0.000 0.431 22 T N 1.914 116.578 114.554 0.182 0.000 2.940 22 T HA 0.618 5.019 4.350 0.085 0.000 0.288 22 T C -0.746 174.177 174.700 0.373 0.000 1.033 22 T CA -0.760 61.498 62.100 0.264 0.000 1.033 22 T CB 1.886 70.843 68.868 0.148 0.000 1.079 22 T HN 0.709 nan 8.240 nan 0.000 0.496 23 c N 2.704 121.546 118.600 0.404 0.000 2.481 23 c HA 0.821 5.442 4.570 0.085 0.000 0.324 23 c C -1.036 173.211 174.090 0.262 0.000 1.170 23 c CA -0.701 55.800 56.329 0.286 0.000 1.361 23 c CB 0.555 43.155 42.510 0.150 0.000 1.977 23 c HN 1.153 nan 8.230 nan 0.000 0.459 24 K N 4.266 124.770 120.400 0.174 0.000 2.358 24 K HA 0.769 5.140 4.320 0.085 0.000 0.260 24 K C -0.262 176.414 176.600 0.127 0.000 0.956 24 K CA -0.053 56.322 56.287 0.147 0.000 0.834 24 K CB 1.484 34.039 32.500 0.093 0.000 1.102 24 K HN 0.947 nan 8.250 nan 0.000 0.431 25 A N 2.594 125.510 122.820 0.160 0.000 2.327 25 A HA 0.304 4.675 4.320 0.085 0.000 0.283 25 A C 0.920 178.548 177.584 0.072 0.000 1.127 25 A CA 0.095 52.194 52.037 0.103 0.000 0.810 25 A CB 0.470 19.552 19.000 0.136 0.000 1.066 25 A HN 0.950 nan 8.150 nan 0.000 0.492 26 S N 1.350 117.079 115.700 0.048 0.000 2.481 26 S HA 0.017 4.537 4.470 0.085 0.000 0.231 26 S C 0.591 175.211 174.600 0.034 0.000 0.996 26 S CA 0.628 58.851 58.200 0.039 0.000 0.942 26 S CB -0.094 63.126 63.200 0.034 0.000 0.768 26 S HN 0.715 nan 8.310 nan 0.000 0.520 27 Q N 0.844 120.664 119.800 0.034 0.000 2.456 27 Q HA 0.377 4.767 4.340 0.085 0.000 0.283 27 Q C -1.242 174.780 176.000 0.038 0.000 1.084 27 Q CA -0.749 55.071 55.803 0.029 0.000 0.801 27 Q CB 0.924 29.674 28.738 0.021 0.000 1.434 27 Q HN 0.250 nan 8.270 nan 0.000 0.419 28 N N 0.998 119.717 118.700 0.032 0.000 2.454 28 N HA 0.033 4.823 4.740 0.085 0.000 0.260 28 N C 0.319 175.848 175.510 0.032 0.000 1.218 28 N CA 0.390 53.465 53.050 0.042 0.000 0.904 28 N CB 0.752 39.254 38.487 0.024 0.000 1.065 28 N HN 0.458 nan 8.380 nan 0.000 0.462 29 V N 0.847 120.798 119.914 0.062 0.000 3.166 29 V HA 0.406 4.577 4.120 0.085 0.000 0.332 29 V C 1.179 177.259 176.094 -0.023 0.000 1.434 29 V CA 0.295 62.578 62.300 -0.027 0.000 1.121 29 V CB -0.225 31.522 31.823 -0.128 0.000 1.062 29 V HN 0.825 nan 8.190 nan 0.000 0.489 30 G N 3.116 111.951 108.800 0.058 0.000 2.622 30 G HA2 -0.362 3.649 3.960 0.085 0.000 0.307 30 G HA3 -0.362 3.649 3.960 0.085 0.000 0.307 30 G C 0.619 175.602 174.900 0.138 0.000 1.226 30 G CA 1.258 46.392 45.100 0.057 0.000 0.997 30 G HN 1.523 nan 8.290 nan 0.000 0.551 31 I N -1.789 118.807 120.570 0.043 0.000 3.936 31 I HA 0.432 4.653 4.170 0.085 0.000 0.330 31 I C 0.359 176.374 176.117 -0.169 0.000 1.509 31 I CA -0.146 61.197 61.300 0.072 0.000 1.126 31 I CB 0.024 38.096 38.000 0.121 0.000 1.115 31 I HN 0.252 nan 8.210 nan 0.000 0.424 32 N N 1.690 120.143 118.700 -0.411 0.000 3.245 32 N HA 0.322 5.112 4.740 0.085 0.000 0.296 32 N C -0.964 173.775 175.510 -1.284 0.000 1.254 32 N CA -0.104 52.338 53.050 -1.013 0.000 1.190 32 N CB 0.837 38.719 38.487 -1.008 0.000 1.460 32 N HN 0.165 nan 8.380 nan 0.000 0.538 33 V N 0.782 120.212 119.914 -0.807 0.000 2.709 33 V HA 0.767 4.938 4.120 0.085 0.000 0.308 33 V C -0.335 175.615 176.094 -0.240 0.000 1.062 33 V CA -0.909 60.991 62.300 -0.668 0.000 0.901 33 V CB 1.762 32.946 31.823 -1.065 0.000 1.003 33 V HN 0.334 nan 8.190 nan 0.000 0.425 34 A N 3.458 126.155 122.820 -0.204 0.000 2.380 34 A HA 0.930 5.300 4.320 0.085 0.000 0.315 34 A C -1.796 175.564 177.584 -0.373 0.000 1.101 34 A CA -0.558 51.370 52.037 -0.183 0.000 0.771 34 A CB 1.189 20.063 19.000 -0.209 0.000 1.287 34 A HN 0.789 nan 8.150 nan 0.000 0.436 35 W N -0.136 121.007 121.300 -0.261 0.000 2.666 35 W HA 0.680 5.384 4.660 0.074 0.000 0.334 35 W C -1.141 175.166 176.519 -0.354 0.000 1.051 35 W CA 0.049 57.322 57.345 -0.119 0.000 1.224 35 W CB 1.519 30.994 29.460 0.025 0.000 1.405 35 W HN 0.615 nan 8.180 nan 0.000 0.513 36 Y N 0.753 121.324 120.300 0.451 0.000 2.536 36 Y HA 0.389 4.992 4.550 0.088 0.000 0.347 36 Y C -0.152 175.920 175.900 0.285 0.000 1.000 36 Y CA -1.406 56.870 58.100 0.293 0.000 1.051 36 Y CB 2.167 40.778 38.460 0.250 0.000 1.259 36 Y HN 0.289 nan 8.280 nan 0.000 0.468 37 Q N 2.408 122.346 119.800 0.230 0.000 2.312 37 Q HA 0.432 4.823 4.340 0.085 0.000 0.263 37 Q C -1.592 174.410 176.000 0.003 0.000 0.995 37 Q CA -0.813 54.920 55.803 -0.118 0.000 0.853 37 Q CB 2.038 30.662 28.738 -0.190 0.000 1.300 37 Q HN 0.816 nan 8.270 nan 0.000 0.448 38 Q N 3.131 122.914 119.800 -0.028 0.000 2.323 38 Q HA 0.419 4.810 4.340 0.085 0.000 0.271 38 Q C -1.618 174.392 176.000 0.017 0.000 1.048 38 Q CA -0.595 55.244 55.803 0.059 0.000 0.792 38 Q CB 1.842 30.703 28.738 0.203 0.000 1.280 38 Q HN 0.523 nan 8.270 nan 0.000 0.441 39 K N 3.304 123.717 120.400 0.023 0.000 2.208 39 K HA 0.533 4.904 4.320 0.085 0.000 0.247 39 K C -2.564 174.059 176.600 0.039 0.000 0.953 39 K CA -2.106 54.201 56.287 0.033 0.000 0.837 39 K CB 1.492 34.012 32.500 0.033 0.000 1.131 39 K HN 0.425 nan 8.250 nan 0.000 0.431 40 P HA -0.065 nan 4.420 nan 0.000 0.262 40 P C 0.547 177.863 177.300 0.025 0.000 1.182 40 P CA 0.993 64.117 63.100 0.040 0.000 0.761 40 P CB 0.336 32.062 31.700 0.044 0.000 0.795 41 G N 1.274 110.084 108.800 0.017 0.000 2.179 41 G HA2 -0.203 3.808 3.960 0.085 0.000 0.260 41 G HA3 -0.203 3.808 3.960 0.085 0.000 0.260 41 G C 0.125 175.023 174.900 -0.003 0.000 0.977 41 G CA 0.004 45.107 45.100 0.005 0.000 0.641 41 G HN 0.516 nan 8.290 nan 0.000 0.533 42 K N 0.260 120.659 120.400 -0.001 0.000 2.281 42 K HA 0.837 5.208 4.320 0.085 0.000 0.242 42 K C 0.500 177.085 176.600 -0.026 0.000 0.971 42 K CA -0.073 56.210 56.287 -0.008 0.000 0.834 42 K CB 1.703 34.205 32.500 0.005 0.000 1.181 42 K HN 0.653 nan 8.250 nan 0.000 0.435 43 A N 2.304 125.102 122.820 -0.037 0.000 2.366 43 A HA 0.422 4.793 4.320 0.085 0.000 0.249 43 A C -2.148 175.404 177.584 -0.053 0.000 1.084 43 A CA -0.914 51.083 52.037 -0.067 0.000 0.794 43 A CB -0.615 18.346 19.000 -0.065 0.000 1.034 43 A HN 0.347 nan 8.150 nan 0.000 0.491 44 P HA 0.188 nan 4.420 nan 0.000 0.268 44 P C -0.695 176.643 177.300 0.064 0.000 1.208 44 P CA 0.158 63.241 63.100 -0.028 0.000 0.777 44 P CB 0.387 31.962 31.700 -0.209 0.000 0.875 45 K N 1.470 121.965 120.400 0.158 0.000 2.376 45 K HA 0.366 4.736 4.320 0.085 0.000 0.257 45 K C -0.841 175.853 176.600 0.157 0.000 0.939 45 K CA -1.047 55.312 56.287 0.120 0.000 0.809 45 K CB 1.251 33.782 32.500 0.051 0.000 1.121 45 K HN 0.276 nan 8.250 nan 0.000 0.425 46 L N 4.848 126.086 121.223 0.026 0.000 2.455 46 L HA 0.087 4.478 4.340 0.085 0.000 0.272 46 L C 0.166 176.927 176.870 -0.181 0.000 1.174 46 L CA 0.730 55.423 54.840 -0.245 0.000 0.869 46 L CB 0.273 42.027 42.059 -0.508 0.000 1.130 46 L HN 0.775 nan 8.230 nan 0.000 0.474 47 L N 5.085 126.206 121.223 -0.170 0.000 2.433 47 L HA 0.326 4.716 4.340 0.085 0.000 0.200 47 L C -0.094 176.791 176.870 0.025 0.000 1.059 47 L CA 0.029 54.820 54.840 -0.083 0.000 0.835 47 L CB 0.207 42.193 42.059 -0.121 0.000 1.076 47 L HN 0.428 nan 8.230 nan 0.000 0.481 48 I N -0.348 120.245 120.570 0.038 0.000 2.722 48 I HA 0.345 4.566 4.170 0.085 0.000 0.295 48 I C -0.503 175.675 176.117 0.101 0.000 1.161 48 I CA -0.150 61.236 61.300 0.143 0.000 1.032 48 I CB 1.920 40.076 38.000 0.261 0.000 1.244 48 I HN 0.081 nan 8.210 nan 0.000 0.421 49 S N 1.839 117.634 115.700 0.159 0.000 2.697 49 S HA 0.615 5.135 4.470 0.085 0.000 0.289 49 S C 0.013 174.756 174.600 0.238 0.000 1.149 49 S CA -0.430 57.861 58.200 0.150 0.000 0.850 49 S CB 1.834 65.065 63.200 0.052 0.000 1.151 49 S HN 0.599 nan 8.310 nan 0.000 0.491 50 S N -0.007 115.838 115.700 0.242 0.000 3.581 50 S HA -0.115 4.406 4.470 0.085 0.000 0.354 50 S C 1.285 176.033 174.600 0.247 0.000 1.059 50 S CA 1.126 59.451 58.200 0.209 0.000 1.060 50 S CB -2.214 61.087 63.200 0.167 0.000 0.908 50 S HN 2.372 nan 8.310 nan 0.000 0.475 51 A N -1.119 121.811 122.820 0.183 0.000 3.292 51 A HA -0.347 4.024 4.320 0.085 0.000 0.241 51 A C 1.624 179.383 177.584 0.291 0.000 0.569 51 A CA 2.474 54.663 52.037 0.252 0.000 1.149 51 A CB -2.246 16.949 19.000 0.324 0.000 1.321 51 A HN 2.112 nan 8.150 nan 0.000 0.679 52 S N -3.243 112.601 115.700 0.241 0.000 2.817 52 S HA 0.515 5.036 4.470 0.085 0.000 0.262 52 S C -0.117 174.481 174.600 -0.003 0.000 1.051 52 S CA 0.214 58.471 58.200 0.095 0.000 1.185 52 S CB 0.020 63.214 63.200 -0.010 0.000 1.152 52 S HN 0.761 nan 8.310 nan 0.000 0.653 53 Y N 2.807 123.165 120.300 0.095 0.000 2.335 53 Y HA 0.523 5.085 4.550 0.021 0.000 0.339 53 Y C 0.794 176.746 175.900 0.086 0.000 0.987 53 Y CA -0.904 57.242 58.100 0.077 0.000 1.140 53 Y CB 0.844 39.347 38.460 0.072 0.000 1.173 53 Y HN 0.016 nan 8.280 nan 0.000 0.486 54 R N 2.456 123.062 120.500 0.177 0.000 2.489 54 R HA -0.008 4.383 4.340 0.085 0.000 0.287 54 R C -0.607 175.793 176.300 0.168 0.000 1.053 54 R CA -0.282 55.907 56.100 0.148 0.000 1.036 54 R CB 0.346 30.704 30.300 0.097 0.000 0.966 54 R HN 0.624 nan 8.270 nan 0.000 0.432 55 Y N 2.150 122.473 120.300 0.038 0.000 2.480 55 Y HA -0.087 4.511 4.550 0.080 0.000 0.338 55 Y C 0.612 176.523 175.900 0.018 0.000 1.220 55 Y CA 0.162 58.272 58.100 0.017 0.000 1.430 55 Y CB 0.809 39.257 38.460 -0.020 0.000 1.311 55 Y HN 0.610 nan 8.280 nan 0.000 0.575 56 S N 3.874 119.043 115.700 -0.883 0.000 3.116 56 S HA 0.131 4.652 4.470 0.085 0.000 0.367 56 S C 1.167 175.550 174.600 -0.361 0.000 1.202 56 S CA 1.418 59.240 58.200 -0.630 0.000 1.018 56 S CB -1.203 61.539 63.200 -0.764 0.000 0.726 56 S HN 1.707 nan 8.310 nan 0.000 0.506 57 G N 2.965 111.674 108.800 -0.151 0.000 2.205 57 G HA2 -0.250 3.761 3.960 0.085 0.000 0.261 57 G HA3 -0.250 3.761 3.960 0.085 0.000 0.261 57 G C 0.209 175.116 174.900 0.010 0.000 0.980 57 G CA 0.057 45.126 45.100 -0.052 0.000 0.632 57 G HN 1.083 nan 8.290 nan 0.000 0.533 58 V N 3.437 123.364 119.914 0.022 0.000 2.521 58 V HA 0.364 4.535 4.120 0.085 0.000 0.286 58 V C -1.044 175.123 176.094 0.123 0.000 1.034 58 V CA -0.897 61.437 62.300 0.057 0.000 1.045 58 V CB 1.019 32.859 31.823 0.028 0.000 0.974 58 V HN 0.223 nan 8.190 nan 0.000 0.480 59 P HA 0.086 nan 4.420 nan 0.000 0.269 59 P C 0.801 178.226 177.300 0.209 0.000 1.215 59 P CA -0.106 63.116 63.100 0.203 0.000 0.780 59 P CB 0.486 32.322 31.700 0.227 0.000 0.898 60 S N 2.147 117.902 115.700 0.091 0.000 2.507 60 S HA -0.166 4.355 4.470 0.085 0.000 0.235 60 S C 1.512 176.110 174.600 -0.003 0.000 0.988 60 S CA 0.356 58.584 58.200 0.047 0.000 0.944 60 S CB -0.758 62.449 63.200 0.011 0.000 0.762 60 S HN 0.565 nan 8.310 nan 0.000 0.526 61 R N 0.081 120.544 120.500 -0.062 0.000 2.193 61 R HA 0.067 4.458 4.340 0.085 0.000 0.229 61 R C -0.370 175.733 176.300 -0.328 0.000 1.110 61 R CA 0.509 56.475 56.100 -0.224 0.000 0.988 61 R CB -0.664 29.434 30.300 -0.337 0.000 0.871 61 R HN 0.415 nan 8.270 nan 0.000 0.458 62 F N 2.185 122.089 119.950 -0.077 0.000 2.420 62 F HA 0.262 4.838 4.527 0.081 0.000 0.352 62 F C 0.444 176.181 175.800 -0.104 0.000 1.108 62 F CA -0.283 57.654 58.000 -0.105 0.000 1.162 62 F CB 1.559 40.523 39.000 -0.061 0.000 1.118 62 F HN 0.078 nan 8.300 nan 0.000 0.510 63 S N 1.596 117.299 115.700 0.005 0.000 2.546 63 S HA 0.903 5.424 4.470 0.085 0.000 0.274 63 S C -0.660 173.885 174.600 -0.091 0.000 1.121 63 S CA -0.837 57.344 58.200 -0.031 0.000 0.887 63 S CB 1.733 64.899 63.200 -0.057 0.000 1.094 63 S HN 0.898 nan 8.310 nan 0.000 0.474 64 G N 0.067 108.844 108.800 -0.039 0.000 2.482 64 G HA2 0.702 4.713 3.960 0.085 0.000 0.317 64 G HA3 0.702 4.713 3.960 0.085 0.000 0.317 64 G C -1.109 173.832 174.900 0.068 0.000 1.241 64 G CA -0.756 44.342 45.100 -0.003 0.000 0.967 64 G HN 0.966 nan 8.290 nan 0.000 0.482 65 S N -0.749 115.033 115.700 0.136 0.000 2.556 65 S HA 0.910 5.430 4.470 0.085 0.000 0.271 65 S C -0.154 174.559 174.600 0.189 0.000 1.135 65 S CA 0.566 58.834 58.200 0.112 0.000 0.858 65 S CB 1.499 64.716 63.200 0.030 0.000 1.114 65 S HN 2.482 nan 8.310 nan 0.000 0.468 66 G N 1.103 109.954 108.800 0.086 0.000 2.406 66 G HA2 0.381 4.392 3.960 0.085 0.000 0.680 66 G HA3 0.381 4.392 3.960 0.085 0.000 0.680 66 G C -0.837 174.003 174.900 -0.100 0.000 1.338 66 G CA -0.048 44.983 45.100 -0.116 0.000 0.941 66 G HN 1.533 nan 8.290 nan 0.000 0.633 67 S N -0.260 115.208 115.700 -0.386 0.000 2.570 67 S HA 0.815 5.336 4.470 0.085 0.000 0.286 67 S C 0.754 175.216 174.600 -0.229 0.000 1.143 67 S CA 1.357 59.477 58.200 -0.133 0.000 0.921 67 S CB 0.884 64.079 63.200 -0.008 0.000 1.108 67 S HN 3.038 nan 8.310 nan 0.000 0.456 68 G N 3.386 112.167 108.800 -0.032 0.000 3.299 68 G HA2 -0.249 3.762 3.960 0.085 0.000 0.251 68 G HA3 -0.249 3.762 3.960 0.085 0.000 0.251 68 G C 0.836 175.754 174.900 0.030 0.000 1.741 68 G CA 0.985 46.072 45.100 -0.022 0.000 1.151 68 G HN 1.951 nan 8.290 nan 0.000 0.561 69 T N -2.134 112.344 114.554 -0.128 0.000 2.958 69 T HA 0.387 4.787 4.350 0.085 0.000 0.256 69 T C -0.015 174.604 174.700 -0.136 0.000 0.983 69 T CA 1.066 63.167 62.100 0.002 0.000 0.924 69 T CB 0.715 69.591 68.868 0.013 0.000 1.136 69 T HN 0.423 nan 8.240 nan 0.000 0.506 70 D N 1.252 121.342 120.400 -0.517 0.000 2.381 70 D HA 0.520 5.211 4.640 0.085 0.000 0.235 70 D C -1.364 174.519 176.300 -0.695 0.000 1.068 70 D CA -0.247 53.528 54.000 -0.375 0.000 0.832 70 D CB 1.253 41.923 40.800 -0.217 0.000 1.101 70 D HN 0.260 nan 8.370 nan 0.000 0.515 71 F N 0.295 120.319 119.950 0.124 0.000 2.563 71 F HA 0.434 5.002 4.527 0.068 0.000 0.316 71 F C 0.551 176.554 175.800 0.338 0.000 1.076 71 F CA -0.606 57.531 58.000 0.229 0.000 0.921 71 F CB 2.341 41.484 39.000 0.238 0.000 1.209 71 F HN -0.102 nan 8.300 nan 0.000 0.462 72 T N 3.290 118.113 114.554 0.449 0.000 2.921 72 T HA 0.518 4.918 4.350 0.085 0.000 0.297 72 T C -1.623 172.997 174.700 -0.134 0.000 1.013 72 T CA -0.479 61.727 62.100 0.177 0.000 0.990 72 T CB 1.793 70.688 68.868 0.045 0.000 1.023 72 T HN 0.419 nan 8.240 nan 0.000 0.447 73 L N 3.127 123.979 121.223 -0.618 0.000 2.296 73 L HA 0.728 5.119 4.340 0.085 0.000 0.286 73 L C -0.474 176.109 176.870 -0.479 0.000 1.023 73 L CA 0.203 54.505 54.840 -0.896 0.000 0.812 73 L CB 1.470 42.547 42.059 -1.636 0.000 1.223 73 L HN 0.653 nan 8.230 nan 0.000 0.421 74 T N 6.337 120.686 114.554 -0.340 0.000 2.824 74 T HA 0.598 4.999 4.350 0.085 0.000 0.282 74 T C -0.299 174.224 174.700 -0.295 0.000 0.993 74 T CA -0.157 61.783 62.100 -0.266 0.000 0.967 74 T CB 0.984 69.741 68.868 -0.185 0.000 0.960 74 T HN 0.415 nan 8.240 nan 0.000 0.441 75 I N 2.921 123.281 120.570 -0.350 0.000 2.354 75 I HA 0.205 4.425 4.170 0.085 0.000 0.286 75 I C 1.560 177.470 176.117 -0.345 0.000 1.007 75 I CA -0.575 60.440 61.300 -0.476 0.000 1.167 75 I CB 1.670 39.316 38.000 -0.590 0.000 1.320 75 I HN 0.758 nan 8.210 nan 0.000 0.458 76 S N 2.885 118.402 115.700 -0.305 0.000 2.406 76 S HA -0.049 4.472 4.470 0.085 0.000 0.228 76 S C 0.921 175.412 174.600 -0.182 0.000 1.020 76 S CA 0.402 58.480 58.200 -0.204 0.000 0.965 76 S CB 0.102 63.205 63.200 -0.163 0.000 0.798 76 S HN 0.575 nan 8.310 nan 0.000 0.488 77 S N 0.482 116.051 115.700 -0.217 0.000 2.511 77 S HA 0.481 5.002 4.470 0.085 0.000 0.233 77 S C -1.006 173.468 174.600 -0.210 0.000 1.104 77 S CA -0.799 57.298 58.200 -0.171 0.000 1.129 77 S CB 0.478 63.603 63.200 -0.125 0.000 1.159 77 S HN 0.402 nan 8.310 nan 0.000 0.451 78 L N 4.762 125.857 121.223 -0.215 0.000 2.499 78 L HA 0.378 4.769 4.340 0.085 0.000 0.273 78 L C 0.153 176.904 176.870 -0.197 0.000 1.195 78 L CA 1.064 55.739 54.840 -0.275 0.000 0.882 78 L CB 0.573 42.446 42.059 -0.310 0.000 1.133 78 L HN 0.612 nan 8.230 nan 0.000 0.483 79 Q N 5.771 125.454 119.800 -0.196 0.000 2.248 79 Q HA 0.375 4.766 4.340 0.085 0.000 0.263 79 Q C -1.775 174.207 176.000 -0.030 0.000 1.007 79 Q CA -1.970 53.789 55.803 -0.074 0.000 0.877 79 Q CB 0.943 29.661 28.738 -0.033 0.000 1.315 79 Q HN 0.370 nan 8.270 nan 0.000 0.454 80 P HA -0.213 nan 4.420 nan 0.000 0.216 80 P C 0.871 178.325 177.300 0.257 0.000 1.150 80 P CA 1.501 64.761 63.100 0.266 0.000 0.843 80 P CB 0.282 32.085 31.700 0.171 0.000 0.787 81 E N -0.855 119.430 120.200 0.143 0.000 2.511 81 E HA -0.126 4.275 4.350 0.085 0.000 0.196 81 E C 0.408 177.099 176.600 0.152 0.000 1.066 81 E CA 0.889 57.376 56.400 0.145 0.000 0.871 81 E CB -0.696 29.075 29.700 0.119 0.000 0.863 81 E HN 0.272 nan 8.360 nan 0.000 0.520 82 D N 0.382 120.825 120.400 0.071 0.000 2.354 82 D HA 0.064 4.754 4.640 0.085 0.000 0.209 82 D C -0.273 176.059 176.300 0.054 0.000 1.015 82 D CA 0.025 54.084 54.000 0.098 0.000 0.867 82 D CB -0.229 40.539 40.800 -0.054 0.000 0.933 82 D HN 0.100 nan 8.370 nan 0.000 0.520 83 F N 1.464 121.523 119.950 0.182 0.000 2.533 83 F HA 0.395 4.974 4.527 0.087 0.000 0.378 83 F C 0.975 176.852 175.800 0.128 0.000 1.070 83 F CA -0.161 57.936 58.000 0.162 0.000 1.172 83 F CB 0.361 39.419 39.000 0.098 0.000 1.085 83 F HN -0.149 nan 8.300 nan 0.000 0.552 84 A N 1.803 124.783 122.820 0.266 0.000 2.456 84 A HA 0.663 5.033 4.320 0.085 0.000 0.294 84 A C -0.965 176.615 177.584 -0.007 0.000 1.057 84 A CA -0.948 51.114 52.037 0.042 0.000 0.623 84 A CB 0.518 19.411 19.000 -0.179 0.000 1.338 84 A HN 0.371 nan 8.150 nan 0.000 0.464 85 T N 0.980 115.457 114.554 -0.128 0.000 2.829 85 T HA 0.634 5.035 4.350 0.085 0.000 0.282 85 T C -1.316 173.167 174.700 -0.362 0.000 0.990 85 T CA 0.343 62.355 62.100 -0.147 0.000 1.028 85 T CB 0.305 69.107 68.868 -0.111 0.000 0.951 85 T HN 0.352 nan 8.240 nan 0.000 0.460 86 Y N 1.588 121.830 120.300 -0.097 0.000 2.377 86 Y HA 0.638 5.238 4.550 0.084 0.000 0.339 86 Y C -0.457 175.407 175.900 -0.060 0.000 1.011 86 Y CA -1.169 56.983 58.100 0.086 0.000 1.093 86 Y CB 1.241 39.812 38.460 0.185 0.000 1.201 86 Y HN 0.548 nan 8.280 nan 0.000 0.455 87 F N 1.793 122.046 119.950 0.506 0.000 2.551 87 F HA 0.575 5.152 4.527 0.082 0.000 0.316 87 F C -0.097 175.885 175.800 0.304 0.000 1.089 87 F CA -1.156 57.074 58.000 0.384 0.000 0.915 87 F CB 1.269 40.461 39.000 0.321 0.000 1.186 87 F HN 0.573 nan 8.300 nan 0.000 0.456 88 c N 1.467 120.097 118.600 0.049 0.000 2.335 88 c HA 0.852 5.473 4.570 0.085 0.000 0.363 88 c C -0.596 173.390 174.090 -0.174 0.000 1.198 88 c CA -0.503 55.482 56.329 -0.573 0.000 2.279 88 c CB 1.493 43.289 42.510 -1.190 0.000 2.334 88 c HN 0.890 nan 8.230 nan 0.000 0.559 89 Q N 1.107 120.693 119.800 -0.356 0.000 2.353 89 Q HA 0.443 4.833 4.340 0.085 0.000 0.275 89 Q C -1.745 173.976 176.000 -0.465 0.000 1.029 89 Q CA -0.064 55.480 55.803 -0.430 0.000 0.848 89 Q CB 2.340 30.756 28.738 -0.536 0.000 1.390 89 Q HN 0.983 nan 8.270 nan 0.000 0.401 90 Q N 1.844 121.367 119.800 -0.462 0.000 2.274 90 Q HA 0.424 4.814 4.340 0.085 0.000 0.260 90 Q C -1.077 174.620 176.000 -0.506 0.000 0.974 90 Q CA -0.320 55.184 55.803 -0.498 0.000 0.876 90 Q CB 0.857 29.356 28.738 -0.399 0.000 1.297 90 Q HN 0.663 nan 8.270 nan 0.000 0.446 91 Y N -0.712 119.183 120.300 -0.676 0.000 2.721 91 Y HA 0.470 5.069 4.550 0.083 0.000 0.251 91 Y C 0.062 175.577 175.900 -0.641 0.000 1.136 91 Y CA -0.839 56.566 58.100 -1.160 0.000 1.142 91 Y CB 0.225 37.815 38.460 -1.450 0.000 1.212 91 Y HN 0.717 nan 8.280 nan 0.000 0.565 92 D N 1.836 121.944 120.400 -0.486 0.000 2.137 92 D HA 0.001 4.692 4.640 0.085 0.000 0.202 92 D C 0.679 176.902 176.300 -0.129 0.000 0.970 92 D CA 2.044 55.871 54.000 -0.289 0.000 0.837 92 D CB 0.410 41.064 40.800 -0.244 0.000 0.981 92 D HN 0.470 nan 8.370 nan 0.000 0.475 93 T N -3.608 110.891 114.554 -0.092 0.000 2.841 93 T HA 0.464 4.865 4.350 0.085 0.000 0.296 93 T C -0.847 173.839 174.700 -0.024 0.000 1.166 93 T CA -0.924 61.157 62.100 -0.031 0.000 1.007 93 T CB 0.846 69.731 68.868 0.028 0.000 1.253 93 T HN -0.067 nan 8.240 nan 0.000 0.511 94 Y N 1.625 121.991 120.300 0.111 0.000 2.320 94 Y HA 0.544 5.147 4.550 0.088 0.000 0.324 94 Y C -1.513 174.394 175.900 0.011 0.000 1.190 94 Y CA -1.660 56.447 58.100 0.011 0.000 1.215 94 Y CB 0.705 39.105 38.460 -0.099 0.000 1.221 94 Y HN 0.540 nan 8.280 nan 0.000 0.486 95 P HA 0.138 nan 4.420 nan 0.000 0.278 95 P C -0.924 176.470 177.300 0.157 0.000 1.238 95 P CA -0.341 62.842 63.100 0.138 0.000 0.794 95 P CB 0.584 32.340 31.700 0.093 0.000 0.955 96 F N 1.104 121.044 119.950 -0.017 0.000 2.602 96 F HA 0.209 4.790 4.527 0.090 0.000 0.367 96 F C 1.546 177.285 175.800 -0.100 0.000 1.126 96 F CA -0.009 57.912 58.000 -0.132 0.000 1.321 96 F CB -0.563 38.351 39.000 -0.144 0.000 1.094 96 F HN 0.300 nan 8.300 nan 0.000 0.594 97 T N 0.145 114.688 114.554 -0.017 0.000 2.903 97 T HA 0.759 5.160 4.350 0.085 0.000 0.299 97 T C -1.028 173.549 174.700 -0.206 0.000 1.093 97 T CA -0.859 61.236 62.100 -0.008 0.000 1.002 97 T CB 1.591 70.481 68.868 0.037 0.000 1.127 97 T HN 0.173 nan 8.240 nan 0.000 0.488 98 F N 0.290 120.239 119.950 -0.001 0.000 2.538 98 F HA 0.705 5.285 4.527 0.089 0.000 0.325 98 F C 1.247 177.078 175.800 0.051 0.000 1.066 98 F CA -0.639 57.360 58.000 -0.002 0.000 0.946 98 F CB 1.861 40.825 39.000 -0.060 0.000 1.199 98 F HN 1.023 nan 8.300 nan 0.000 0.473 99 G N 0.591 109.563 108.800 0.288 0.000 2.651 99 G HA2 0.206 4.217 3.960 0.085 0.000 0.260 99 G HA3 0.206 4.217 3.960 0.085 0.000 0.260 99 G C 0.444 175.575 174.900 0.384 0.000 1.216 99 G CA -0.425 44.828 45.100 0.255 0.000 0.913 99 G HN 0.670 nan 8.290 nan 0.000 0.535 100 Q N -0.142 119.816 119.800 0.263 0.000 2.451 100 Q HA 0.252 4.643 4.340 0.085 0.000 0.206 100 Q C 0.797 176.925 176.000 0.214 0.000 0.947 100 Q CA 0.934 56.890 55.803 0.254 0.000 0.937 100 Q CB -0.166 28.662 28.738 0.149 0.000 1.025 100 Q HN 1.818 nan 8.270 nan 0.000 0.511 101 G N 0.242 109.045 108.800 0.004 0.000 2.712 101 G HA2 -0.125 3.886 3.960 0.085 0.000 0.686 101 G HA3 -0.125 3.886 3.960 0.085 0.000 0.686 101 G C -0.962 173.823 174.900 -0.191 0.000 1.181 101 G CA -0.287 44.474 45.100 -0.564 0.000 0.762 101 G HN 0.178 nan 8.290 nan 0.000 0.641 102 T N 1.918 116.380 114.554 -0.152 0.000 2.847 102 T HA 0.496 4.896 4.350 0.085 0.000 0.291 102 T C 0.185 174.925 174.700 0.067 0.000 0.998 102 T CA -0.593 61.523 62.100 0.028 0.000 0.967 102 T CB 1.514 70.454 68.868 0.121 0.000 0.954 102 T HN 0.709 nan 8.240 nan 0.000 0.441 103 K N 3.148 123.592 120.400 0.073 0.000 2.258 103 K HA 0.490 4.861 4.320 0.085 0.000 0.284 103 K C -0.736 175.980 176.600 0.193 0.000 1.051 103 K CA -0.485 55.877 56.287 0.124 0.000 0.923 103 K CB 0.585 33.150 32.500 0.108 0.000 1.046 103 K HN 0.317 nan 8.250 nan 0.000 0.474 104 V N 5.558 125.638 119.914 0.276 0.000 2.318 104 V HA 0.153 4.324 4.120 0.085 0.000 0.271 104 V C -0.336 176.029 176.094 0.451 0.000 1.030 104 V CA -0.610 61.879 62.300 0.316 0.000 0.844 104 V CB 0.657 32.656 31.823 0.293 0.000 1.015 104 V HN 0.884 nan 8.190 nan 0.000 0.460 105 E N 4.675 125.113 120.200 0.397 0.000 2.249 105 E HA 0.683 5.083 4.350 0.085 0.000 0.263 105 E C -0.654 176.064 176.600 0.197 0.000 0.950 105 E CA -1.005 55.586 56.400 0.319 0.000 0.827 105 E CB 2.010 31.886 29.700 0.292 0.000 1.220 105 E HN 0.388 nan 8.360 nan 0.000 0.411 106 I N 1.292 121.701 120.570 -0.268 0.000 2.352 106 I HA 0.190 4.411 4.170 0.085 0.000 0.290 106 I C -0.229 175.751 176.117 -0.229 0.000 1.036 106 I CA -0.336 60.614 61.300 -0.582 0.000 1.336 106 I CB 0.492 37.862 38.000 -1.050 0.000 1.407 106 I HN 0.576 nan 8.210 nan 0.000 0.497 107 K N 7.984 128.329 120.400 -0.092 0.000 2.326 107 K HA 0.427 4.798 4.320 0.085 0.000 0.275 107 K C -0.367 176.043 176.600 -0.317 0.000 1.018 107 K CA -0.248 55.992 56.287 -0.079 0.000 0.962 107 K CB 0.554 33.090 32.500 0.060 0.000 0.953 107 K HN 0.839 nan 8.250 nan 0.000 0.475 108 R N 0.091 120.256 120.500 -0.558 0.000 2.781 108 R HA 0.299 4.690 4.340 0.085 0.000 0.268 108 R C -1.018 175.142 176.300 -0.233 0.000 1.047 108 R CA -1.016 54.821 56.100 -0.438 0.000 0.925 108 R CB 0.252 30.216 30.300 -0.559 0.000 1.246 108 R HN 0.575 nan 8.270 nan 0.000 0.456 109 T N -0.818 113.677 114.554 -0.099 0.000 2.900 109 T HA 0.251 4.652 4.350 0.085 0.000 0.307 109 T C 0.662 175.452 174.700 0.150 0.000 1.065 109 T CA -0.773 61.348 62.100 0.035 0.000 1.105 109 T CB 0.841 69.724 68.868 0.024 0.000 0.979 109 T HN 0.321 nan 8.240 nan 0.000 0.544 110 V N 1.878 121.918 119.914 0.210 0.000 2.673 110 V HA 0.428 4.599 4.120 0.085 0.000 0.303 110 V C 0.739 176.982 176.094 0.248 0.000 1.046 110 V CA 0.229 62.700 62.300 0.285 0.000 1.126 110 V CB -0.038 31.897 31.823 0.185 0.000 0.934 110 V HN 1.252 nan 8.190 nan 0.000 0.487 111 A N 4.660 127.680 122.820 0.333 0.000 2.385 111 A HA 0.805 5.176 4.320 0.085 0.000 0.290 111 A C -0.029 177.715 177.584 0.266 0.000 1.094 111 A CA -0.171 52.013 52.037 0.246 0.000 0.729 111 A CB 1.143 20.264 19.000 0.203 0.000 1.194 111 A HN 1.318 nan 8.150 nan 0.000 0.442 112 A N 4.405 127.338 122.820 0.188 0.000 2.425 112 A HA 0.670 5.041 4.320 0.085 0.000 0.249 112 A C -2.219 175.376 177.584 0.019 0.000 1.084 112 A CA -1.109 50.996 52.037 0.113 0.000 0.781 112 A CB -0.325 18.733 19.000 0.097 0.000 1.019 112 A HN 0.585 nan 8.150 nan 0.000 0.490 113 P HA 0.181 nan 4.420 nan 0.000 0.275 113 P C -0.277 176.998 177.300 -0.041 0.000 1.228 113 P CA -0.159 62.919 63.100 -0.037 0.000 0.786 113 P CB 0.954 32.496 31.700 -0.263 0.000 0.927 114 S N 1.054 116.768 115.700 0.023 0.000 2.537 114 S HA 0.438 4.958 4.470 0.085 0.000 0.275 114 S C 0.065 174.555 174.600 -0.184 0.000 1.272 114 S CA -0.653 57.485 58.200 -0.103 0.000 1.050 114 S CB 0.463 63.657 63.200 -0.010 0.000 0.961 114 S HN 0.257 nan 8.310 nan 0.000 0.496 115 V N 3.289 122.927 119.914 -0.459 0.000 2.495 115 V HA 0.635 4.806 4.120 0.085 0.000 0.298 115 V C -1.032 174.674 176.094 -0.647 0.000 1.031 115 V CA -0.670 61.421 62.300 -0.349 0.000 0.871 115 V CB 0.751 32.430 31.823 -0.240 0.000 0.988 115 V HN 0.879 nan 8.190 nan 0.000 0.432 116 F N 4.043 123.945 119.950 -0.081 0.000 2.578 116 F HA 0.679 5.257 4.527 0.084 0.000 0.311 116 F C -0.278 175.379 175.800 -0.237 0.000 1.094 116 F CA -0.625 57.257 58.000 -0.197 0.000 0.923 116 F CB 1.983 40.843 39.000 -0.234 0.000 1.230 116 F HN 0.315 nan 8.300 nan 0.000 0.450 117 I N 2.493 122.966 120.570 -0.162 0.000 2.569 117 I HA 0.572 4.793 4.170 0.085 0.000 0.296 117 I C -1.718 174.211 176.117 -0.314 0.000 1.028 117 I CA -0.769 60.502 61.300 -0.047 0.000 1.082 117 I CB 1.545 39.654 38.000 0.182 0.000 1.264 117 I HN 0.475 nan 8.210 nan 0.000 0.429 118 F N 7.441 127.499 119.950 0.181 0.000 2.496 118 F HA 0.500 5.078 4.527 0.084 0.000 0.341 118 F C -2.237 173.521 175.800 -0.070 0.000 1.134 118 F CA -2.136 55.878 58.000 0.023 0.000 0.968 118 F CB 1.178 40.195 39.000 0.028 0.000 1.205 118 F HN 0.248 nan 8.300 nan 0.000 0.436 119 P HA 0.154 nan 4.420 nan 0.000 0.272 119 P C -2.538 174.660 177.300 -0.170 0.000 1.240 119 P CA -1.190 61.637 63.100 -0.456 0.000 0.791 119 P CB -0.104 31.045 31.700 -0.917 0.000 0.978 120 P HA 0.018 nan 4.420 nan 0.000 0.266 120 P C -0.095 177.112 177.300 -0.155 0.000 1.195 120 P CA 0.180 63.136 63.100 -0.240 0.000 0.768 120 P CB 0.022 31.436 31.700 -0.478 0.000 0.838 121 S N 1.070 116.701 115.700 -0.114 0.000 2.585 121 S HA 0.090 4.611 4.470 0.085 0.000 0.273 121 S C 0.819 175.380 174.600 -0.065 0.000 1.339 121 S CA -0.381 57.774 58.200 -0.075 0.000 1.028 121 S CB 0.448 63.608 63.200 -0.065 0.000 0.906 121 S HN 0.320 nan 8.310 nan 0.000 0.528 122 D N 1.731 122.110 120.400 -0.036 0.000 2.190 122 D HA -0.107 4.584 4.640 0.085 0.000 0.200 122 D C 1.710 177.995 176.300 -0.026 0.000 0.992 122 D CA 1.626 55.615 54.000 -0.019 0.000 0.854 122 D CB -0.305 40.492 40.800 -0.005 0.000 0.936 122 D HN 0.769 nan 8.370 nan 0.000 0.462 123 E N 0.573 120.753 120.200 -0.033 0.000 2.038 123 E HA -0.206 4.195 4.350 0.085 0.000 0.195 123 E C 2.019 178.594 176.600 -0.041 0.000 1.000 123 E CA 1.023 57.403 56.400 -0.033 0.000 0.803 123 E CB -0.267 29.412 29.700 -0.036 0.000 0.750 123 E HN 0.354 nan 8.360 nan 0.000 0.448 124 Q N 0.310 120.074 119.800 -0.059 0.000 2.084 124 Q HA -0.150 4.241 4.340 0.085 0.000 0.202 124 Q C 2.155 178.114 176.000 -0.068 0.000 0.978 124 Q CA 1.129 56.889 55.803 -0.071 0.000 0.844 124 Q CB -0.096 28.582 28.738 -0.101 0.000 0.898 124 Q HN 0.302 nan 8.270 nan 0.000 0.426 125 L N 0.532 121.714 121.223 -0.069 0.000 2.083 125 L HA -0.214 4.176 4.340 0.085 0.000 0.209 125 L C 2.444 179.304 176.870 -0.016 0.000 1.083 125 L CA 1.300 56.113 54.840 -0.044 0.000 0.752 125 L CB -0.393 41.656 42.059 -0.017 0.000 0.899 125 L HN 0.176 nan 8.230 nan 0.000 0.433 126 K N 0.011 120.401 120.400 -0.016 0.000 2.160 126 K HA -0.187 4.184 4.320 0.085 0.000 0.206 126 K C 2.157 178.751 176.600 -0.011 0.000 1.047 126 K CA 1.841 58.123 56.287 -0.009 0.000 0.930 126 K CB -0.251 32.243 32.500 -0.011 0.000 0.720 126 K HN 0.422 nan 8.250 nan 0.000 0.450 127 S N -1.136 114.552 115.700 -0.020 0.000 2.558 127 S HA 0.126 4.647 4.470 0.085 0.000 0.217 127 S C 1.326 175.916 174.600 -0.017 0.000 0.975 127 S CA 0.450 58.639 58.200 -0.020 0.000 0.912 127 S CB 0.603 63.787 63.200 -0.027 0.000 0.776 127 S HN 0.453 nan 8.310 nan 0.000 0.526 128 G N 0.716 109.507 108.800 -0.016 0.000 2.179 128 G HA2 -0.180 3.831 3.960 0.085 0.000 0.220 128 G HA3 -0.180 3.831 3.960 0.085 0.000 0.220 128 G C 0.176 175.067 174.900 -0.015 0.000 0.990 128 G CA 0.131 45.227 45.100 -0.007 0.000 0.646 128 G HN 1.215 nan 8.290 nan 0.000 0.517 129 T N -2.098 112.433 114.554 -0.038 0.000 2.940 129 T HA 0.919 5.320 4.350 0.085 0.000 0.288 129 T C -0.326 174.303 174.700 -0.118 0.000 1.045 129 T CA 0.113 62.178 62.100 -0.059 0.000 1.018 129 T CB 2.524 71.358 68.868 -0.058 0.000 1.151 129 T HN 1.849 nan 8.240 nan 0.000 0.529 130 A N 1.157 123.878 122.820 -0.165 0.000 2.414 130 A HA 0.690 5.061 4.320 0.085 0.000 0.286 130 A C -0.455 176.953 177.584 -0.294 0.000 1.073 130 A CA -0.785 51.048 52.037 -0.341 0.000 0.727 130 A CB 1.309 19.963 19.000 -0.577 0.000 1.215 130 A HN 0.761 nan 8.150 nan 0.000 0.430 131 S N 1.032 116.572 115.700 -0.267 0.000 2.478 131 S HA 0.602 5.123 4.470 0.085 0.000 0.312 131 S C -0.369 174.127 174.600 -0.173 0.000 1.094 131 S CA -0.520 57.566 58.200 -0.191 0.000 1.081 131 S CB 1.515 64.644 63.200 -0.119 0.000 1.007 131 S HN 0.693 nan 8.310 nan 0.000 0.475 132 V N 3.602 123.418 119.914 -0.162 0.000 2.370 132 V HA 0.484 4.655 4.120 0.085 0.000 0.283 132 V C -0.295 175.906 176.094 0.178 0.000 1.023 132 V CA -0.719 61.587 62.300 0.011 0.000 0.857 132 V CB 1.386 33.204 31.823 -0.007 0.000 0.985 132 V HN 0.656 nan 8.190 nan 0.000 0.443 133 V N 4.078 124.217 119.914 0.375 0.000 2.417 133 V HA 0.373 4.543 4.120 0.085 0.000 0.291 133 V C -0.049 176.413 176.094 0.612 0.000 1.024 133 V CA -0.432 62.143 62.300 0.458 0.000 0.861 133 V CB 1.648 33.656 31.823 0.309 0.000 0.985 133 V HN 1.032 nan 8.190 nan 0.000 0.436 134 c N 7.266 126.205 118.600 0.565 0.000 2.322 134 c HA 0.802 5.423 4.570 0.085 0.000 0.324 134 c C -0.518 173.746 174.090 0.290 0.000 1.284 134 c CA -0.587 55.934 56.329 0.320 0.000 1.606 134 c CB 0.450 42.961 42.510 0.002 0.000 2.251 134 c HN 0.831 nan 8.230 nan 0.000 0.502 135 L N 6.877 128.283 121.223 0.306 0.000 2.333 135 L HA 0.766 5.156 4.340 0.085 0.000 0.280 135 L C -1.254 175.783 176.870 0.278 0.000 1.004 135 L CA -0.190 54.847 54.840 0.328 0.000 0.820 135 L CB 1.389 43.712 42.059 0.441 0.000 1.247 135 L HN 0.585 nan 8.230 nan 0.000 0.416 136 L N 4.943 126.298 121.223 0.220 0.000 2.280 136 L HA 0.503 4.894 4.340 0.085 0.000 0.287 136 L C -0.342 176.747 176.870 0.365 0.000 1.023 136 L CA -0.128 54.811 54.840 0.165 0.000 0.819 136 L CB 1.182 43.172 42.059 -0.115 0.000 1.212 136 L HN 0.661 nan 8.230 nan 0.000 0.420 137 N N 2.445 121.363 118.700 0.364 0.000 2.419 137 N HA 0.329 5.119 4.740 0.085 0.000 0.277 137 N C -0.592 175.108 175.510 0.317 0.000 1.006 137 N CA -0.278 52.976 53.050 0.341 0.000 0.923 137 N CB 0.491 39.194 38.487 0.361 0.000 1.140 137 N HN 0.460 nan 8.380 nan 0.000 0.488 138 N N 1.613 120.445 118.700 0.220 0.000 2.641 138 N HA -0.217 4.574 4.740 0.085 0.000 0.267 138 N C -1.584 174.021 175.510 0.158 0.000 1.087 138 N CA 1.111 54.220 53.050 0.099 0.000 0.731 138 N CB -1.336 37.197 38.487 0.076 0.000 0.886 138 N HN 0.486 nan 8.380 nan 0.000 0.547 139 F N -1.381 118.610 119.950 0.069 0.000 2.575 139 F HA 0.851 5.429 4.527 0.085 0.000 0.330 139 F C -0.389 175.558 175.800 0.244 0.000 1.056 139 F CA -1.446 56.569 58.000 0.026 0.000 0.964 139 F CB 1.429 40.263 39.000 -0.276 0.000 1.258 139 F HN 0.066 nan 8.300 nan 0.000 0.484 140 Y N 2.160 122.659 120.300 0.330 0.000 2.480 140 Y HA 0.501 5.101 4.550 0.084 0.000 0.329 140 Y C -2.957 173.230 175.900 0.479 0.000 1.127 140 Y CA -2.194 56.115 58.100 0.348 0.000 1.037 140 Y CB 2.439 40.993 38.460 0.157 0.000 1.320 140 Y HN 0.530 nan 8.280 nan 0.000 0.446 141 P HA 0.172 nan 4.420 nan 0.000 0.279 141 P C 0.190 177.429 177.300 -0.103 0.000 1.282 141 P CA -0.147 62.418 63.100 -0.892 0.000 0.788 141 P CB 1.119 32.458 31.700 -0.602 0.000 1.139 142 R N -0.410 119.917 120.500 -0.289 0.000 2.148 142 R HA -0.065 4.326 4.340 0.085 0.000 0.227 142 R C -0.081 176.262 176.300 0.071 0.000 1.103 142 R CA 0.897 56.819 56.100 -0.297 0.000 0.983 142 R CB -0.271 29.508 30.300 -0.868 0.000 0.874 142 R HN 0.475 nan 8.270 nan 0.000 0.451 143 E N 0.317 120.523 120.200 0.010 0.000 2.366 143 E HA 0.212 4.613 4.350 0.085 0.000 0.266 143 E C -0.987 175.673 176.600 0.100 0.000 1.015 143 E CA 0.354 56.764 56.400 0.017 0.000 0.906 143 E CB 1.271 30.942 29.700 -0.049 0.000 0.979 143 E HN 0.310 nan 8.360 nan 0.000 0.443 144 A N 3.629 126.479 122.820 0.050 0.000 2.517 144 A HA 0.494 4.864 4.320 0.085 0.000 0.297 144 A C -1.038 176.517 177.584 -0.048 0.000 1.050 144 A CA -0.876 51.157 52.037 -0.007 0.000 0.694 144 A CB 1.228 20.105 19.000 -0.205 0.000 1.277 144 A HN 0.425 nan 8.150 nan 0.000 0.400 145 K N 1.998 122.362 120.400 -0.061 0.000 2.265 145 K HA 0.643 5.014 4.320 0.085 0.000 0.267 145 K C -1.477 175.066 176.600 -0.096 0.000 0.994 145 K CA -0.346 55.905 56.287 -0.060 0.000 0.860 145 K CB 1.250 33.721 32.500 -0.048 0.000 1.099 145 K HN 0.461 nan 8.250 nan 0.000 0.448 146 V N 5.122 124.981 119.914 -0.092 0.000 2.407 146 V HA 0.283 4.454 4.120 0.085 0.000 0.291 146 V C -0.698 175.311 176.094 -0.141 0.000 1.018 146 V CA -0.811 61.398 62.300 -0.152 0.000 0.842 146 V CB 1.417 33.151 31.823 -0.148 0.000 0.996 146 V HN 0.805 nan 8.190 nan 0.000 0.426 147 Q N 2.985 122.667 119.800 -0.196 0.000 2.342 147 Q HA 0.474 4.865 4.340 0.085 0.000 0.267 147 Q C -1.514 174.348 176.000 -0.229 0.000 1.038 147 Q CA -0.571 55.162 55.803 -0.118 0.000 0.832 147 Q CB 2.893 31.592 28.738 -0.064 0.000 1.323 147 Q HN 0.705 nan 8.270 nan 0.000 0.448 148 W N 1.918 123.220 121.300 0.002 0.000 2.417 148 W HA 0.394 5.105 4.660 0.084 0.000 0.317 148 W C -0.068 176.433 176.519 -0.031 0.000 1.121 148 W CA -0.351 56.997 57.345 0.006 0.000 1.208 148 W CB 1.160 30.642 29.460 0.036 0.000 1.253 148 W HN 0.218 nan 8.180 nan 0.000 0.533 149 K N 2.295 122.807 120.400 0.187 0.000 2.397 149 K HA 0.608 4.979 4.320 0.085 0.000 0.253 149 K C -1.384 175.198 176.600 -0.029 0.000 0.932 149 K CA -0.990 55.323 56.287 0.044 0.000 0.795 149 K CB 2.415 34.900 32.500 -0.024 0.000 1.159 149 K HN 0.132 nan 8.250 nan 0.000 0.424 150 V N 3.075 122.896 119.914 -0.156 0.000 2.409 150 V HA 0.112 4.283 4.120 0.085 0.000 0.291 150 V C -0.363 175.531 176.094 -0.333 0.000 1.020 150 V CA -0.706 61.350 62.300 -0.406 0.000 0.848 150 V CB 1.365 32.870 31.823 -0.530 0.000 0.990 150 V HN 0.867 nan 8.190 nan 0.000 0.430 151 D N 4.637 124.842 120.400 -0.325 0.000 2.701 151 D HA -0.214 4.477 4.640 0.085 0.000 0.235 151 D C 0.931 177.156 176.300 -0.125 0.000 1.155 151 D CA 1.208 55.099 54.000 -0.181 0.000 0.649 151 D CB -0.798 39.934 40.800 -0.114 0.000 1.050 151 D HN 0.903 nan 8.370 nan 0.000 0.425 152 N N -3.287 115.340 118.700 -0.121 0.000 2.863 152 N HA -0.233 4.558 4.740 0.085 0.000 0.245 152 N C 0.147 175.616 175.510 -0.068 0.000 1.001 152 N CA 1.403 54.404 53.050 -0.081 0.000 0.901 152 N CB -1.219 37.230 38.487 -0.063 0.000 1.124 152 N HN 0.570 nan 8.380 nan 0.000 0.582 153 A N 0.749 123.519 122.820 -0.083 0.000 2.276 153 A HA 0.594 4.965 4.320 0.085 0.000 0.316 153 A C 0.310 177.866 177.584 -0.047 0.000 1.229 153 A CA -0.526 51.473 52.037 -0.064 0.000 0.851 153 A CB 0.982 19.936 19.000 -0.076 0.000 1.165 153 A HN 0.214 nan 8.150 nan 0.000 0.513 154 L N 2.314 123.523 121.223 -0.023 0.000 2.499 154 L HA 0.141 4.532 4.340 0.085 0.000 0.273 154 L C 0.166 177.045 176.870 0.015 0.000 1.195 154 L CA 0.883 55.726 54.840 0.004 0.000 0.882 154 L CB 0.269 42.330 42.059 0.002 0.000 1.133 154 L HN 0.681 nan 8.230 nan 0.000 0.483 155 Q N 3.010 122.845 119.800 0.058 0.000 2.214 155 Q HA 0.524 4.915 4.340 0.085 0.000 0.251 155 Q C -0.706 175.335 176.000 0.069 0.000 0.936 155 Q CA -0.327 55.512 55.803 0.059 0.000 0.894 155 Q CB 1.749 30.547 28.738 0.100 0.000 1.252 155 Q HN 0.685 nan 8.270 nan 0.000 0.448 156 S N -1.044 114.683 115.700 0.045 0.000 2.572 156 S HA 0.564 5.085 4.470 0.085 0.000 0.274 156 S C 0.232 174.852 174.600 0.033 0.000 1.150 156 S CA 0.449 58.676 58.200 0.046 0.000 0.944 156 S CB 0.894 64.114 63.200 0.033 0.000 1.071 156 S HN 0.883 nan 8.310 nan 0.000 0.479 157 G N 3.971 112.794 108.800 0.038 0.000 2.175 157 G HA2 -0.242 3.768 3.960 0.085 0.000 0.244 157 G HA3 -0.242 3.768 3.960 0.085 0.000 0.244 157 G C 0.145 175.053 174.900 0.013 0.000 0.982 157 G CA 0.501 45.617 45.100 0.025 0.000 0.641 157 G HN 1.246 nan 8.290 nan 0.000 0.527 158 N N 0.174 118.875 118.700 0.002 0.000 2.235 158 N HA 0.378 5.169 4.740 0.085 0.000 0.231 158 N C 0.273 175.738 175.510 -0.075 0.000 1.177 158 N CA 0.618 53.648 53.050 -0.033 0.000 0.874 158 N CB 0.336 38.797 38.487 -0.044 0.000 1.097 158 N HN 0.918 nan 8.380 nan 0.000 0.518 159 S N -0.950 114.737 115.700 -0.023 0.000 2.599 159 S HA 0.651 5.172 4.470 0.085 0.000 0.287 159 S C -1.116 173.523 174.600 0.065 0.000 1.105 159 S CA -0.772 57.423 58.200 -0.007 0.000 0.899 159 S CB 2.563 65.800 63.200 0.062 0.000 1.100 159 S HN -0.016 nan 8.310 nan 0.000 0.482 160 Q N 0.776 120.628 119.800 0.086 0.000 2.359 160 Q HA 0.503 4.894 4.340 0.085 0.000 0.274 160 Q C -1.218 174.858 176.000 0.125 0.000 1.074 160 Q CA -0.387 55.470 55.803 0.089 0.000 0.810 160 Q CB 2.554 31.325 28.738 0.054 0.000 1.342 160 Q HN 0.853 nan 8.270 nan 0.000 0.427 161 E N 0.503 120.771 120.200 0.113 0.000 2.212 161 E HA 0.635 5.036 4.350 0.085 0.000 0.270 161 E C -0.878 175.781 176.600 0.099 0.000 0.956 161 E CA -0.529 55.944 56.400 0.121 0.000 0.825 161 E CB 2.160 31.927 29.700 0.111 0.000 1.167 161 E HN 0.329 nan 8.360 nan 0.000 0.400 162 S N 1.214 116.980 115.700 0.109 0.000 2.548 162 S HA 0.534 5.054 4.470 0.085 0.000 0.276 162 S C -1.336 173.334 174.600 0.118 0.000 1.129 162 S CA -0.621 57.637 58.200 0.096 0.000 0.931 162 S CB 1.192 64.441 63.200 0.081 0.000 1.068 162 S HN 0.246 nan 8.310 nan 0.000 0.480 163 V N 3.207 123.187 119.914 0.111 0.000 2.823 163 V HA 0.630 4.801 4.120 0.085 0.000 0.312 163 V C 0.499 176.669 176.094 0.126 0.000 1.072 163 V CA -0.913 61.469 62.300 0.137 0.000 0.937 163 V CB 1.927 33.823 31.823 0.122 0.000 1.013 163 V HN 0.990 nan 8.190 nan 0.000 0.430 164 T N -0.024 114.614 114.554 0.140 0.000 2.849 164 T HA 0.452 4.852 4.350 0.085 0.000 0.284 164 T C -0.060 174.732 174.700 0.154 0.000 1.004 164 T CA -0.681 61.484 62.100 0.109 0.000 1.021 164 T CB 0.991 69.898 68.868 0.065 0.000 1.013 164 T HN 0.583 nan 8.240 nan 0.000 0.527 165 E N 0.859 121.115 120.200 0.093 0.000 2.392 165 E HA 0.082 4.483 4.350 0.085 0.000 0.259 165 E C 0.277 176.847 176.600 -0.051 0.000 1.108 165 E CA -0.232 56.219 56.400 0.085 0.000 0.916 165 E CB 0.364 30.093 29.700 0.048 0.000 0.989 165 E HN 0.699 nan 8.360 nan 0.000 0.432 166 Q N 1.117 120.812 119.800 -0.175 0.000 2.283 166 Q HA -0.112 4.278 4.340 0.085 0.000 0.301 166 Q C -0.466 175.359 176.000 -0.292 0.000 1.063 166 Q CA 0.427 55.925 55.803 -0.507 0.000 0.952 166 Q CB 0.329 28.799 28.738 -0.447 0.000 1.166 166 Q HN 0.342 nan 8.270 nan 0.000 0.381 167 D N 0.823 121.039 120.400 -0.307 0.000 2.455 167 D HA -0.045 4.646 4.640 0.085 0.000 0.241 167 D C 0.879 177.086 176.300 -0.154 0.000 1.138 167 D CA 0.566 54.456 54.000 -0.183 0.000 0.877 167 D CB 0.872 41.576 40.800 -0.160 0.000 1.187 167 D HN 0.551 nan 8.370 nan 0.000 0.451 168 S N 3.168 118.807 115.700 -0.102 0.000 2.399 168 S HA -0.203 4.318 4.470 0.085 0.000 0.231 168 S C 1.487 176.038 174.600 -0.082 0.000 1.022 168 S CA 0.868 59.020 58.200 -0.080 0.000 0.983 168 S CB -0.077 63.094 63.200 -0.048 0.000 0.803 168 S HN 0.524 nan 8.310 nan 0.000 0.480 169 K N 1.044 121.396 120.400 -0.080 0.000 2.141 169 K HA 0.047 4.418 4.320 0.085 0.000 0.202 169 K C 1.151 177.698 176.600 -0.087 0.000 1.045 169 K CA 1.180 57.425 56.287 -0.069 0.000 0.971 169 K CB 0.048 32.518 32.500 -0.050 0.000 0.795 169 K HN 0.559 nan 8.250 nan 0.000 0.459 170 D N -1.554 118.782 120.400 -0.106 0.000 2.469 170 D HA 0.087 4.778 4.640 0.085 0.000 0.213 170 D C -0.234 175.959 176.300 -0.179 0.000 1.135 170 D CA -0.078 53.851 54.000 -0.118 0.000 0.834 170 D CB 0.667 41.419 40.800 -0.080 0.000 1.009 170 D HN -0.117 nan 8.370 nan 0.000 0.507 171 S N -0.731 114.834 115.700 -0.225 0.000 3.476 171 S HA -0.182 4.338 4.470 0.085 0.000 0.309 171 S C 0.593 174.976 174.600 -0.361 0.000 1.222 171 S CA 1.097 59.105 58.200 -0.320 0.000 0.922 171 S CB -2.532 60.451 63.200 -0.362 0.000 1.023 171 S HN 0.859 nan 8.310 nan 0.000 0.591 172 T N -1.310 113.065 114.554 -0.298 0.000 2.897 172 T HA 0.729 5.130 4.350 0.085 0.000 0.278 172 T C -0.204 174.165 174.700 -0.553 0.000 0.981 172 T CA -0.592 61.343 62.100 -0.275 0.000 0.973 172 T CB 0.867 69.660 68.868 -0.124 0.000 1.092 172 T HN 0.156 nan 8.240 nan 0.000 0.543 173 Y N -0.513 119.538 120.300 -0.414 0.000 2.528 173 Y HA 0.643 5.243 4.550 0.084 0.000 0.335 173 Y C 0.638 176.169 175.900 -0.614 0.000 1.093 173 Y CA -0.770 56.996 58.100 -0.557 0.000 1.134 173 Y CB 2.323 40.302 38.460 -0.802 0.000 1.253 173 Y HN 0.763 nan 8.280 nan 0.000 0.478 174 S N 1.849 117.511 115.700 -0.062 0.000 2.599 174 S HA 0.773 5.293 4.470 0.085 0.000 0.287 174 S C -1.704 173.076 174.600 0.300 0.000 1.105 174 S CA -0.819 57.487 58.200 0.176 0.000 0.899 174 S CB 2.066 65.353 63.200 0.145 0.000 1.100 174 S HN 0.570 nan 8.310 nan 0.000 0.482 175 L N 1.930 123.396 121.223 0.406 0.000 2.482 175 L HA 0.679 5.069 4.340 0.085 0.000 0.263 175 L C -0.969 176.042 176.870 0.235 0.000 0.957 175 L CA -0.260 54.772 54.840 0.320 0.000 0.836 175 L CB 2.022 44.319 42.059 0.396 0.000 1.324 175 L HN 0.804 nan 8.230 nan 0.000 0.406 176 S N 1.974 117.788 115.700 0.190 0.000 2.475 176 S HA 0.731 5.252 4.470 0.085 0.000 0.298 176 S C -0.599 174.119 174.600 0.197 0.000 1.119 176 S CA -0.595 57.720 58.200 0.191 0.000 1.085 176 S CB 1.779 65.074 63.200 0.159 0.000 1.028 176 S HN 0.628 nan 8.310 nan 0.000 0.489 177 S N 1.777 117.630 115.700 0.255 0.000 2.519 177 S HA 0.664 5.184 4.470 0.085 0.000 0.309 177 S C -0.946 173.943 174.600 0.482 0.000 1.100 177 S CA -0.464 57.943 58.200 0.345 0.000 1.059 177 S CB 0.942 64.357 63.200 0.358 0.000 1.008 177 S HN 0.813 nan 8.310 nan 0.000 0.478 178 T N 5.227 119.969 114.554 0.314 0.000 2.809 178 T HA 0.415 4.816 4.350 0.085 0.000 0.284 178 T C -0.842 173.800 174.700 -0.096 0.000 0.992 178 T CA -0.420 61.768 62.100 0.148 0.000 0.957 178 T CB 1.054 69.967 68.868 0.075 0.000 0.942 178 T HN 0.541 nan 8.240 nan 0.000 0.439 179 L N 4.213 125.150 121.223 -0.476 0.000 2.265 179 L HA 0.537 4.928 4.340 0.085 0.000 0.288 179 L C -0.212 176.452 176.870 -0.344 0.000 1.058 179 L CA 0.343 54.770 54.840 -0.689 0.000 0.809 179 L CB 0.691 41.912 42.059 -1.397 0.000 1.179 179 L HN 0.603 nan 8.230 nan 0.000 0.429 180 T N 6.604 121.033 114.554 -0.209 0.000 2.792 180 T HA 0.671 5.071 4.350 0.085 0.000 0.280 180 T C -0.430 174.220 174.700 -0.083 0.000 0.990 180 T CA -0.384 61.637 62.100 -0.131 0.000 0.960 180 T CB 0.880 69.697 68.868 -0.086 0.000 0.939 180 T HN 0.428 nan 8.240 nan 0.000 0.439 181 L N 1.863 123.050 121.223 -0.060 0.000 2.350 181 L HA 0.608 4.998 4.340 0.085 0.000 0.260 181 L C 0.613 177.492 176.870 0.014 0.000 1.015 181 L CA -1.302 53.545 54.840 0.012 0.000 0.821 181 L CB 2.237 44.359 42.059 0.105 0.000 1.370 181 L HN 0.708 nan 8.230 nan 0.000 0.416 182 S N -0.222 115.505 115.700 0.044 0.000 2.573 182 S HA 0.048 4.569 4.470 0.085 0.000 0.277 182 S C 0.871 175.520 174.600 0.082 0.000 1.346 182 S CA -0.286 57.940 58.200 0.044 0.000 1.034 182 S CB 1.155 64.384 63.200 0.048 0.000 0.879 182 S HN 0.800 nan 8.310 nan 0.000 0.528 183 K N 1.639 122.075 120.400 0.061 0.000 2.063 183 K HA -0.184 4.186 4.320 0.085 0.000 0.208 183 K C 2.227 178.913 176.600 0.143 0.000 1.048 183 K CA 1.473 57.824 56.287 0.105 0.000 0.928 183 K CB -0.932 31.606 32.500 0.062 0.000 0.713 183 K HN 0.799 nan 8.250 nan 0.000 0.442 184 A N 1.591 124.466 122.820 0.091 0.000 1.883 184 A HA -0.223 4.148 4.320 0.085 0.000 0.217 184 A C 1.789 179.426 177.584 0.088 0.000 1.186 184 A CA 2.130 54.210 52.037 0.072 0.000 0.624 184 A CB -0.643 18.385 19.000 0.047 0.000 0.822 184 A HN 0.438 nan 8.150 nan 0.000 0.444 185 D N -1.978 118.499 120.400 0.127 0.000 2.117 185 D HA -0.122 4.569 4.640 0.085 0.000 0.198 185 D C 1.706 178.180 176.300 0.289 0.000 0.982 185 D CA 1.415 55.525 54.000 0.182 0.000 0.828 185 D CB -0.441 40.471 40.800 0.188 0.000 0.967 185 D HN 0.575 nan 8.370 nan 0.000 0.464 186 Y N 2.079 122.479 120.300 0.167 0.000 2.165 186 Y HA -0.180 4.421 4.550 0.085 0.000 0.286 186 Y C 1.725 177.760 175.900 0.225 0.000 1.155 186 Y CA 1.606 59.836 58.100 0.217 0.000 1.164 186 Y CB -0.043 38.446 38.460 0.047 0.000 0.978 186 Y HN -0.020 nan 8.280 nan 0.000 0.513 187 E N -0.280 119.956 120.200 0.060 0.000 2.502 187 E HA -0.077 4.324 4.350 0.085 0.000 0.194 187 E C 1.415 177.934 176.600 -0.135 0.000 1.062 187 E CA 0.243 56.604 56.400 -0.065 0.000 0.867 187 E CB 0.008 29.730 29.700 0.036 0.000 0.888 187 E HN 0.523 nan 8.360 nan 0.000 0.510 188 K N 0.259 120.517 120.400 -0.238 0.000 2.444 188 K HA 0.055 4.426 4.320 0.085 0.000 0.193 188 K C 0.273 176.416 176.600 -0.761 0.000 1.024 188 K CA 0.414 56.406 56.287 -0.492 0.000 1.077 188 K CB 0.338 32.486 32.500 -0.587 0.000 0.833 188 K HN 0.135 nan 8.250 nan 0.000 0.517 189 H N -0.916 118.118 119.070 -0.061 0.000 2.865 189 H HA 0.185 4.792 4.556 0.085 0.000 0.372 189 H C 0.255 175.522 175.328 -0.102 0.000 1.173 189 H CA -0.606 55.370 56.048 -0.120 0.000 1.147 189 H CB 2.246 31.870 29.762 -0.231 0.000 1.805 189 H HN -0.189 nan 8.280 nan 0.000 0.553 190 K N 0.858 121.243 120.400 -0.025 0.000 2.216 190 K HA 0.176 4.546 4.320 0.085 0.000 0.207 190 K C -0.131 176.440 176.600 -0.049 0.000 1.041 190 K CA 0.401 56.680 56.287 -0.014 0.000 0.966 190 K CB 0.618 33.105 32.500 -0.022 0.000 0.955 190 K HN 0.214 nan 8.250 nan 0.000 0.468 191 V N 2.518 122.310 119.914 -0.203 0.000 2.370 191 V HA 0.265 4.436 4.120 0.085 0.000 0.279 191 V C -1.197 174.598 176.094 -0.498 0.000 1.029 191 V CA -0.602 61.553 62.300 -0.242 0.000 0.870 191 V CB 0.759 32.486 31.823 -0.161 0.000 0.984 191 V HN 0.147 nan 8.190 nan 0.000 0.451 192 Y N 2.883 122.923 120.300 -0.433 0.000 2.341 192 Y HA 0.751 5.352 4.550 0.084 0.000 0.338 192 Y C 0.290 176.047 175.900 -0.237 0.000 0.965 192 Y CA -0.454 57.436 58.100 -0.351 0.000 1.108 192 Y CB 2.119 40.232 38.460 -0.579 0.000 1.180 192 Y HN 0.732 nan 8.280 nan 0.000 0.458 193 A N 2.097 124.978 122.820 0.100 0.000 2.449 193 A HA 0.738 5.109 4.320 0.085 0.000 0.302 193 A C -1.073 176.446 177.584 -0.108 0.000 1.048 193 A CA -0.782 51.258 52.037 0.004 0.000 0.708 193 A CB 0.485 19.450 19.000 -0.060 0.000 1.274 193 A HN 0.939 nan 8.150 nan 0.000 0.410 194 c N 0.991 119.387 118.600 -0.340 0.000 2.379 194 c HA 0.852 5.473 4.570 0.085 0.000 0.323 194 c C -0.335 173.530 174.090 -0.374 0.000 1.262 194 c CA -0.616 55.309 56.329 -0.673 0.000 1.581 194 c CB 0.611 42.446 42.510 -1.125 0.000 2.221 194 c HN 0.952 nan 8.230 nan 0.000 0.497 195 E N 2.585 122.589 120.200 -0.326 0.000 2.158 195 E HA 0.622 5.022 4.350 0.085 0.000 0.271 195 E C -1.437 175.040 176.600 -0.204 0.000 0.911 195 E CA -0.411 55.863 56.400 -0.210 0.000 0.767 195 E CB 1.878 31.489 29.700 -0.149 0.000 1.120 195 E HN 0.734 nan 8.360 nan 0.000 0.405 196 V N 3.995 123.804 119.914 -0.175 0.000 2.409 196 V HA 0.327 4.497 4.120 0.085 0.000 0.291 196 V C -0.274 175.752 176.094 -0.113 0.000 1.020 196 V CA -0.600 61.600 62.300 -0.167 0.000 0.848 196 V CB 1.848 33.551 31.823 -0.199 0.000 0.990 196 V HN 0.711 nan 8.190 nan 0.000 0.430 197 T N 4.332 118.832 114.554 -0.090 0.000 2.779 197 T HA 0.645 5.046 4.350 0.085 0.000 0.280 197 T C -0.911 173.786 174.700 -0.005 0.000 0.987 197 T CA -0.357 61.713 62.100 -0.050 0.000 0.966 197 T CB 0.824 69.659 68.868 -0.054 0.000 0.933 197 T HN 0.863 nan 8.240 nan 0.000 0.442 198 H N 0.727 119.735 119.070 -0.104 0.000 3.046 198 H HA 0.284 4.891 4.556 0.084 0.000 0.363 198 H C 0.770 176.071 175.328 -0.046 0.000 1.203 198 H CA -0.577 55.415 56.048 -0.093 0.000 1.169 198 H CB 1.704 31.384 29.762 -0.135 0.000 1.851 198 H HN 0.525 nan 8.280 nan 0.000 0.546 199 Q N 2.359 121.788 119.800 -0.618 0.000 2.197 199 Q HA -0.103 4.288 4.340 0.085 0.000 0.207 199 Q C 1.340 177.270 176.000 -0.117 0.000 0.984 199 Q CA 1.915 57.521 55.803 -0.327 0.000 0.869 199 Q CB -0.256 28.271 28.738 -0.351 0.000 0.906 199 Q HN 0.898 nan 8.270 nan 0.000 0.426 200 G N -0.080 108.748 108.800 0.047 0.000 2.744 200 G HA2 0.088 4.099 3.960 0.085 0.000 0.211 200 G HA3 0.088 4.099 3.960 0.085 0.000 0.211 200 G C 0.277 175.257 174.900 0.133 0.000 1.143 200 G CA -0.134 45.088 45.100 0.202 0.000 0.788 200 G HN 0.163 nan 8.290 nan 0.000 0.534 201 L N 1.311 122.595 121.223 0.101 0.000 2.296 201 L HA 0.241 4.631 4.340 0.085 0.000 0.286 201 L C 1.690 178.566 176.870 0.011 0.000 1.023 201 L CA -0.558 54.307 54.840 0.043 0.000 0.812 201 L CB 2.033 44.108 42.059 0.027 0.000 1.223 201 L HN 0.155 nan 8.230 nan 0.000 0.421 202 S N 0.585 116.287 115.700 0.003 0.000 2.402 202 S HA -0.047 4.474 4.470 0.085 0.000 0.229 202 S C 0.734 175.326 174.600 -0.014 0.000 1.021 202 S CA 0.583 58.780 58.200 -0.006 0.000 0.974 202 S CB -0.164 63.033 63.200 -0.005 0.000 0.800 202 S HN 0.716 nan 8.310 nan 0.000 0.484 203 S N 0.258 115.947 115.700 -0.018 0.000 2.588 203 S HA 0.709 5.230 4.470 0.085 0.000 0.275 203 S C -3.499 171.081 174.600 -0.034 0.000 1.130 203 S CA -1.761 56.423 58.200 -0.026 0.000 0.855 203 S CB 0.980 64.164 63.200 -0.027 0.000 1.116 203 S HN 0.030 nan 8.310 nan 0.000 0.472 204 P HA 0.266 nan 4.420 nan 0.000 0.266 204 P C -0.993 176.268 177.300 -0.066 0.000 1.195 204 P CA -0.322 62.744 63.100 -0.056 0.000 0.768 204 P CB 0.337 32.001 31.700 -0.061 0.000 0.838 205 V N 3.728 123.592 119.914 -0.084 0.000 2.427 205 V HA 0.324 4.495 4.120 0.085 0.000 0.286 205 V C 0.321 176.345 176.094 -0.116 0.000 1.034 205 V CA -0.035 62.207 62.300 -0.096 0.000 0.893 205 V CB 1.648 33.405 31.823 -0.109 0.000 0.982 205 V HN 0.533 nan 8.190 nan 0.000 0.452 206 T N 5.571 120.062 114.554 -0.105 0.000 2.797 206 T HA 0.494 4.895 4.350 0.085 0.000 0.279 206 T C -0.484 174.155 174.700 -0.103 0.000 0.991 206 T CA -0.826 61.207 62.100 -0.112 0.000 0.979 206 T CB 1.154 69.968 68.868 -0.089 0.000 0.943 206 T HN 0.405 nan 8.240 nan 0.000 0.444 207 K N 2.529 122.863 120.400 -0.111 0.000 2.244 207 K HA 0.720 5.091 4.320 0.085 0.000 0.260 207 K C -0.324 176.272 176.600 -0.007 0.000 0.951 207 K CA -0.664 55.584 56.287 -0.065 0.000 0.826 207 K CB 1.972 34.420 32.500 -0.087 0.000 1.108 207 K HN 0.816 nan 8.250 nan 0.000 0.433 208 S N 1.412 117.142 115.700 0.051 0.000 2.607 208 S HA 0.844 5.365 4.470 0.085 0.000 0.273 208 S C -0.827 173.898 174.600 0.209 0.000 1.148 208 S CA -0.907 57.336 58.200 0.072 0.000 0.833 208 S CB 1.265 64.456 63.200 -0.013 0.000 1.130 208 S HN 0.495 nan 8.310 nan 0.000 0.470 209 F N -0.969 119.064 119.950 0.137 0.000 2.662 209 F HA 0.734 5.312 4.527 0.084 0.000 0.312 209 F C -1.318 174.580 175.800 0.163 0.000 1.113 209 F CA -1.133 56.946 58.000 0.131 0.000 0.951 209 F CB 0.894 39.977 39.000 0.138 0.000 1.344 209 F HN 0.467 nan 8.300 nan 0.000 0.462 210 N N 1.643 120.528 118.700 0.308 0.000 2.426 210 N HA 0.260 5.050 4.740 0.085 0.000 0.275 210 N C -0.814 174.934 175.510 0.398 0.000 1.019 210 N CA -0.647 52.537 53.050 0.223 0.000 0.941 210 N CB 1.830 40.401 38.487 0.141 0.000 1.123 210 N HN 0.722 nan 8.380 nan 0.000 0.486 211 R N 0.961 121.669 120.500 0.345 0.000 2.504 211 R HA 0.122 4.513 4.340 0.085 0.000 0.291 211 R C 0.949 177.385 176.300 0.227 0.000 0.974 211 R CA 1.334 57.646 56.100 0.354 0.000 1.077 211 R CB -0.290 30.081 30.300 0.119 0.000 0.926 211 R HN 0.859 nan 8.270 nan 0.000 0.407 212 G N 2.664 111.597 108.800 0.223 0.000 2.217 212 G HA2 -0.282 3.729 3.960 0.085 0.000 0.246 212 G HA3 -0.282 3.729 3.960 0.085 0.000 0.246 212 G C 0.152 175.118 174.900 0.109 0.000 0.990 212 G CA 0.304 45.485 45.100 0.136 0.000 0.627 212 G HN 0.651 nan 8.290 nan 0.000 0.522 213 E N 0.000 120.281 120.200 0.134 0.000 2.725 213 E HA 0.000 4.401 4.350 0.085 0.000 0.291 213 E CA 0.000 56.461 56.400 0.102 0.000 0.976 213 E CB 0.000 29.773 29.700 0.121 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440