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 2puq_1_T DATA FIRST_RESID 6 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYXXXXXXXX KTAKTNTNEF LIDVXXXXXX cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.716 174.700 0.026 0.000 1.109 6 T CA 0.000 62.111 62.100 0.018 0.000 1.349 6 T CB 0.000 68.875 68.868 0.012 0.000 0.612 7 V N 3.725 123.669 119.914 0.050 0.000 2.555 7 V HA 0.863 4.984 4.120 0.002 0.000 0.302 7 V C 0.786 176.946 176.094 0.110 0.000 1.038 7 V CA -0.687 61.664 62.300 0.086 0.000 0.887 7 V CB 1.602 33.505 31.823 0.133 0.000 0.991 7 V HN 1.208 nan 8.190 nan 0.000 0.434 8 A N 3.549 126.421 122.820 0.087 0.000 2.401 8 A HA 0.747 5.069 4.320 0.002 0.000 0.259 8 A C 0.755 178.435 177.584 0.160 0.000 1.103 8 A CA 0.213 52.291 52.037 0.067 0.000 0.789 8 A CB 0.337 19.328 19.000 -0.015 0.000 1.035 8 A HN 1.514 nan 8.150 nan 0.000 0.491 9 A N 1.523 124.396 122.820 0.089 0.000 2.583 9 A HA 0.444 4.765 4.320 0.002 0.000 0.231 9 A C 0.043 177.681 177.584 0.090 0.000 1.065 9 A CA 1.130 53.169 52.037 0.002 0.000 0.760 9 A CB -0.393 18.375 19.000 -0.387 0.000 1.001 9 A HN 1.730 nan 8.150 nan 0.000 0.509 10 Y N -1.635 118.686 120.300 0.035 0.000 2.818 10 Y HA 0.596 5.147 4.550 0.002 0.000 0.322 10 Y C 0.150 176.074 175.900 0.040 0.000 1.323 10 Y CA -1.510 56.600 58.100 0.016 0.000 1.090 10 Y CB 0.483 38.952 38.460 0.014 0.000 1.328 10 Y HN 0.600 nan 8.280 nan 0.000 0.482 11 N N 0.425 119.244 118.700 0.198 0.000 2.686 11 N HA -0.188 4.553 4.740 0.002 0.000 0.261 11 N C -1.447 174.070 175.510 0.011 0.000 1.001 11 N CA 0.698 53.805 53.050 0.095 0.000 0.764 11 N CB -1.095 37.456 38.487 0.106 0.000 0.898 11 N HN 0.624 nan 8.380 nan 0.000 0.544 12 L N 0.409 121.638 121.223 0.010 0.000 2.410 12 L HA 0.261 4.602 4.340 0.002 0.000 0.273 12 L C 1.049 177.878 176.870 -0.069 0.000 1.144 12 L CA 0.847 55.663 54.840 -0.040 0.000 0.863 12 L CB 1.025 43.018 42.059 -0.110 0.000 1.140 12 L HN 0.104 nan 8.230 nan 0.000 0.463 13 T N 1.169 115.640 114.554 -0.138 0.000 2.903 13 T HA 0.425 4.776 4.350 0.002 0.000 0.299 13 T C -1.341 173.215 174.700 -0.239 0.000 1.093 13 T CA -0.501 61.541 62.100 -0.096 0.000 1.002 13 T CB 0.929 69.776 68.868 -0.036 0.000 1.127 13 T HN 0.275 nan 8.240 nan 0.000 0.488 14 W N 2.657 123.887 121.300 -0.118 0.000 2.349 14 W HA 0.523 5.184 4.660 0.002 0.000 0.309 14 W C 0.207 176.600 176.519 -0.210 0.000 1.083 14 W CA -0.807 56.377 57.345 -0.268 0.000 1.224 14 W CB 0.838 29.951 29.460 -0.579 0.000 1.256 14 W HN 0.043 nan 8.180 nan 0.000 0.461 15 K N 2.950 123.343 120.400 -0.011 0.000 2.293 15 K HA 0.487 4.808 4.320 0.002 0.000 0.267 15 K C -0.692 175.915 176.600 0.012 0.000 1.010 15 K CA -0.552 55.733 56.287 -0.002 0.000 0.875 15 K CB 1.854 34.335 32.500 -0.031 0.000 1.106 15 K HN 0.321 nan 8.250 nan 0.000 0.450 16 S N 1.871 117.595 115.700 0.040 0.000 2.619 16 S HA 0.572 5.043 4.470 0.002 0.000 0.280 16 S C -1.255 173.375 174.600 0.050 0.000 1.150 16 S CA -0.398 57.847 58.200 0.076 0.000 0.978 16 S CB 1.018 64.325 63.200 0.178 0.000 1.041 16 S HN 0.438 nan 8.310 nan 0.000 0.485 17 T N 4.325 118.900 114.554 0.034 0.000 2.921 17 T HA 0.447 4.798 4.350 0.002 0.000 0.297 17 T C -0.237 174.468 174.700 0.010 0.000 1.013 17 T CA -0.640 61.459 62.100 -0.001 0.000 0.990 17 T CB 1.194 70.065 68.868 0.005 0.000 1.023 17 T HN 0.717 nan 8.240 nan 0.000 0.447 18 N N 1.129 119.804 118.700 -0.042 0.000 2.725 18 N HA -0.203 4.539 4.740 0.002 0.000 0.249 18 N C 0.163 175.809 175.510 0.227 0.000 1.103 18 N CA 0.930 54.012 53.050 0.054 0.000 0.707 18 N CB -1.360 37.189 38.487 0.102 0.000 1.043 18 N HN 0.786 nan 8.380 nan 0.000 0.553 19 F N -4.039 115.998 119.950 0.145 0.000 2.571 19 F HA -0.338 4.191 4.527 0.002 0.000 0.515 19 F C 1.031 176.917 175.800 0.143 0.000 0.532 19 F CA 1.394 59.486 58.000 0.153 0.000 1.158 19 F CB -1.288 37.791 39.000 0.132 0.000 1.848 19 F HN 0.129 nan 8.300 nan 0.000 0.266 20 K N 2.286 122.830 120.400 0.240 0.000 2.436 20 K HA 0.394 4.715 4.320 0.002 0.000 0.282 20 K C -0.411 176.276 176.600 0.144 0.000 1.044 20 K CA 0.808 57.195 56.287 0.167 0.000 1.028 20 K CB 0.477 33.039 32.500 0.103 0.000 0.919 20 K HN 0.173 nan 8.250 nan 0.000 0.474 21 T N 5.782 120.424 114.554 0.146 0.000 2.879 21 T HA 0.541 4.893 4.350 0.002 0.000 0.290 21 T C -0.569 174.183 174.700 0.087 0.000 0.993 21 T CA -0.634 61.552 62.100 0.144 0.000 0.975 21 T CB 0.450 69.460 68.868 0.236 0.000 0.981 21 T HN 0.467 nan 8.240 nan 0.000 0.439 22 I N 3.188 123.777 120.570 0.032 0.000 2.619 22 I HA 0.472 4.644 4.170 0.002 0.000 0.292 22 I C -1.170 174.869 176.117 -0.129 0.000 1.100 22 I CA -1.113 60.165 61.300 -0.037 0.000 1.043 22 I CB 2.357 40.328 38.000 -0.049 0.000 1.239 22 I HN 0.378 nan 8.210 nan 0.000 0.420 23 L N 6.143 127.250 121.223 -0.194 0.000 2.309 23 L HA 0.541 4.882 4.340 0.002 0.000 0.282 23 L C -0.598 176.201 176.870 -0.119 0.000 1.036 23 L CA 0.332 54.977 54.840 -0.325 0.000 0.806 23 L CB 1.199 42.948 42.059 -0.516 0.000 1.220 23 L HN 0.558 nan 8.230 nan 0.000 0.429 24 E N 3.599 123.709 120.200 -0.151 0.000 2.299 24 E HA 0.623 4.975 4.350 0.002 0.000 0.265 24 E C -1.725 174.829 176.600 -0.076 0.000 0.911 24 E CA -0.539 55.703 56.400 -0.264 0.000 0.789 24 E CB 1.976 31.517 29.700 -0.265 0.000 1.246 24 E HN 0.665 nan 8.360 nan 0.000 0.427 25 W N 0.006 121.112 121.300 -0.324 0.000 2.871 25 W HA 0.584 5.245 4.660 0.003 0.000 0.416 25 W C -1.224 175.044 176.519 -0.417 0.000 1.108 25 W CA -0.681 56.441 57.345 -0.372 0.000 1.179 25 W CB 0.716 29.919 29.460 -0.427 0.000 1.479 25 W HN 0.296 nan 8.180 nan 0.000 0.598 26 E N 0.682 120.704 120.200 -0.296 0.000 2.433 26 E HA 0.518 4.869 4.350 0.002 0.000 0.273 26 E C -2.562 173.785 176.600 -0.423 0.000 0.950 26 E CA -2.134 53.964 56.400 -0.503 0.000 0.796 26 E CB 3.259 32.490 29.700 -0.782 0.000 1.330 26 E HN 0.088 nan 8.360 nan 0.000 0.455 27 P HA 0.176 nan 4.420 nan 0.000 0.287 27 P C -1.142 176.190 177.300 0.054 0.000 1.296 27 P CA -0.721 62.350 63.100 -0.050 0.000 0.811 27 P CB 0.678 32.477 31.700 0.166 0.000 1.211 28 K N 0.773 121.194 120.400 0.036 0.000 2.412 28 K HA 0.234 4.555 4.320 0.002 0.000 0.281 28 K C -1.987 174.702 176.600 0.148 0.000 1.027 28 K CA -1.484 54.847 56.287 0.072 0.000 0.989 28 K CB -0.946 31.563 32.500 0.016 0.000 0.935 28 K HN 0.388 nan 8.250 nan 0.000 0.475 29 P HA 0.095 nan 4.420 nan 0.000 0.276 29 P C -0.478 176.858 177.300 0.059 0.000 1.253 29 P CA -0.383 62.795 63.100 0.129 0.000 0.766 29 P CB 0.544 32.280 31.700 0.060 0.000 0.845 30 V N 4.816 124.759 119.914 0.049 0.000 2.304 30 V HA 0.145 4.267 4.120 0.002 0.000 0.269 30 V C 0.670 176.772 176.094 0.013 0.000 1.036 30 V CA -0.549 61.771 62.300 0.033 0.000 0.840 30 V CB -0.373 31.475 31.823 0.042 0.000 1.036 30 V HN 0.613 nan 8.190 nan 0.000 0.466 31 N N 3.645 122.348 118.700 0.006 0.000 2.727 31 N HA -0.204 4.537 4.740 0.002 0.000 0.249 31 N C -0.004 175.497 175.510 -0.015 0.000 1.048 31 N CA 1.433 54.483 53.050 -0.001 0.000 0.714 31 N CB -0.548 37.942 38.487 0.005 0.000 0.959 31 N HN 1.068 nan 8.380 nan 0.000 0.544 32 Q N -2.745 117.025 119.800 -0.050 0.000 2.435 32 Q HA 0.726 5.067 4.340 0.002 0.000 0.282 32 Q C -0.650 175.237 176.000 -0.189 0.000 1.020 32 Q CA -1.063 54.683 55.803 -0.095 0.000 0.820 32 Q CB 2.051 30.713 28.738 -0.125 0.000 1.436 32 Q HN 0.014 nan 8.270 nan 0.000 0.395 33 V N -1.637 118.197 119.914 -0.133 0.000 3.158 33 V HA 0.742 4.864 4.120 0.002 0.000 0.315 33 V C -1.456 174.576 176.094 -0.104 0.000 1.148 33 V CA -0.691 61.559 62.300 -0.084 0.000 1.042 33 V CB 1.677 33.605 31.823 0.175 0.000 1.101 33 V HN 0.841 nan 8.190 nan 0.000 0.448 34 Y N -1.060 119.452 120.300 0.353 0.000 2.570 34 Y HA 0.831 5.382 4.550 0.002 0.000 0.345 34 Y C 0.260 176.304 175.900 0.240 0.000 1.014 34 Y CA -0.709 57.551 58.100 0.267 0.000 1.063 34 Y CB 2.606 41.218 38.460 0.252 0.000 1.272 34 Y HN 0.803 nan 8.280 nan 0.000 0.477 35 T N 1.571 116.339 114.554 0.357 0.000 2.916 35 T HA 0.534 4.886 4.350 0.002 0.000 0.298 35 T C -1.127 173.608 174.700 0.058 0.000 1.031 35 T CA -0.688 61.476 62.100 0.106 0.000 0.993 35 T CB 1.535 70.415 68.868 0.019 0.000 1.045 35 T HN 0.305 nan 8.240 nan 0.000 0.454 36 V N 3.397 123.248 119.914 -0.104 0.000 2.509 36 V HA 0.398 4.519 4.120 0.002 0.000 0.284 36 V C 0.004 176.081 176.094 -0.028 0.000 1.047 36 V CA -0.634 61.584 62.300 -0.136 0.000 0.952 36 V CB 1.414 33.124 31.823 -0.189 0.000 0.988 36 V HN 0.791 nan 8.190 nan 0.000 0.469 37 Q N 3.739 123.565 119.800 0.043 0.000 2.316 37 Q HA 0.644 4.986 4.340 0.002 0.000 0.264 37 Q C -0.866 175.302 176.000 0.280 0.000 0.987 37 Q CA -0.418 55.481 55.803 0.160 0.000 0.852 37 Q CB 3.014 31.839 28.738 0.144 0.000 1.287 37 Q HN 0.723 nan 8.270 nan 0.000 0.448 38 I N 1.132 121.928 120.570 0.377 0.000 2.846 38 I HA 0.668 4.839 4.170 0.002 0.000 0.307 38 I C -1.156 175.211 176.117 0.416 0.000 1.053 38 I CA -0.453 61.112 61.300 0.443 0.000 1.050 38 I CB 1.989 40.181 38.000 0.322 0.000 1.239 38 I HN 0.815 nan 8.210 nan 0.000 0.439 39 S N 2.608 118.455 115.700 0.244 0.000 2.580 39 S HA 0.326 4.797 4.470 0.002 0.000 0.281 39 S C -0.584 173.935 174.600 -0.135 0.000 1.129 39 S CA -0.453 57.673 58.200 -0.124 0.000 0.862 39 S CB 1.099 63.744 63.200 -0.926 0.000 1.090 39 S HN 0.881 nan 8.310 nan 0.000 0.451 40 T N -0.615 113.798 114.554 -0.235 0.000 2.813 40 T HA 0.578 4.930 4.350 0.002 0.000 0.297 40 T C 1.680 176.171 174.700 -0.349 0.000 1.036 40 T CA 0.153 62.022 62.100 -0.386 0.000 1.044 40 T CB 0.617 69.240 68.868 -0.408 0.000 0.993 40 T HN 1.457 nan 8.240 nan 0.000 0.535 41 K N 0.445 120.674 120.400 -0.286 0.000 2.286 41 K HA -0.054 4.267 4.320 0.002 0.000 0.203 41 K C 2.122 178.598 176.600 -0.206 0.000 1.045 41 K CA 1.938 58.098 56.287 -0.212 0.000 0.935 41 K CB -0.995 31.416 32.500 -0.149 0.000 0.737 41 K HN 1.044 nan 8.250 nan 0.000 0.460 42 S N -2.629 112.941 115.700 -0.217 0.000 2.817 42 S HA 0.359 4.830 4.470 0.002 0.000 0.262 42 S C 1.164 175.643 174.600 -0.202 0.000 1.051 42 S CA 0.189 58.279 58.200 -0.184 0.000 1.185 42 S CB -0.017 63.110 63.200 -0.121 0.000 1.152 42 S HN 0.720 nan 8.310 nan 0.000 0.653 43 G N 1.416 110.068 108.800 -0.246 0.000 2.667 43 G HA2 0.388 4.349 3.960 0.002 0.000 0.250 43 G HA3 0.388 4.349 3.960 0.002 0.000 0.250 43 G C -0.598 174.125 174.900 -0.295 0.000 1.212 43 G CA -0.297 44.674 45.100 -0.216 0.000 0.874 43 G HN 0.288 nan 8.290 nan 0.000 0.561 44 D N -0.649 119.645 120.400 -0.176 0.000 2.368 44 D HA 0.107 4.748 4.640 0.002 0.000 0.240 44 D C -0.060 176.141 176.300 -0.165 0.000 1.169 44 D CA 0.417 54.341 54.000 -0.126 0.000 0.906 44 D CB 0.583 41.392 40.800 0.015 0.000 1.187 44 D HN 0.374 nan 8.370 nan 0.000 0.435 45 W N 0.520 121.851 121.300 0.050 0.000 2.251 45 W HA 0.290 4.951 4.660 0.001 0.000 0.329 45 W C 0.871 177.430 176.519 0.067 0.000 1.234 45 W CA -0.525 56.858 57.345 0.063 0.000 1.228 45 W CB 0.647 30.141 29.460 0.058 0.000 1.135 45 W HN 0.074 nan 8.180 nan 0.000 0.576 46 K N 1.742 122.354 120.400 0.353 0.000 2.471 46 K HA 0.445 4.766 4.320 0.002 0.000 0.252 46 K C -0.700 176.014 176.600 0.190 0.000 0.938 46 K CA -0.476 55.948 56.287 0.229 0.000 0.796 46 K CB 1.129 33.734 32.500 0.176 0.000 1.161 46 K HN 0.392 nan 8.250 nan 0.000 0.425 47 S N 3.426 119.218 115.700 0.154 0.000 2.565 47 S HA 0.348 4.819 4.470 0.002 0.000 0.276 47 S C -0.673 173.815 174.600 -0.186 0.000 1.326 47 S CA -0.532 57.675 58.200 0.011 0.000 1.045 47 S CB 0.671 63.958 63.200 0.146 0.000 0.918 47 S HN 0.484 nan 8.310 nan 0.000 0.505 48 K N 0.112 120.201 120.400 -0.519 0.000 2.512 48 K HA 0.385 4.707 4.320 0.002 0.000 0.263 48 K C -0.805 175.322 176.600 -0.788 0.000 0.966 48 K CA -0.746 55.195 56.287 -0.577 0.000 0.851 48 K CB 1.800 34.194 32.500 -0.178 0.000 1.395 48 K HN 0.820 nan 8.250 nan 0.000 0.440 49 c N 1.330 119.598 118.600 -0.554 0.000 4.067 49 c HA -0.140 4.431 4.570 0.002 0.000 0.305 49 c C 0.133 174.061 174.090 -0.270 0.000 1.305 49 c CA -0.268 55.924 56.329 -0.229 0.000 2.111 49 c CB -3.114 39.379 42.510 -0.029 0.000 1.339 49 c HN 0.600 nan 8.230 nan 0.000 0.668 50 F N -0.009 119.918 119.950 -0.039 0.000 2.541 50 F HA 0.410 4.938 4.527 0.002 0.000 0.378 50 F C 1.187 176.917 175.800 -0.116 0.000 1.068 50 F CA 0.228 58.077 58.000 -0.251 0.000 1.199 50 F CB -0.128 38.718 39.000 -0.257 0.000 1.091 50 F HN 0.486 nan 8.300 nan 0.000 0.555 51 Y N 0.340 120.768 120.300 0.214 0.000 3.225 51 Y HA -0.293 4.258 4.550 0.002 0.000 0.211 51 Y C 0.847 176.842 175.900 0.158 0.000 1.223 51 Y CA 0.474 58.664 58.100 0.150 0.000 1.284 51 Y CB -2.513 35.978 38.460 0.052 0.000 1.367 51 Y HN 0.664 nan 8.280 nan 0.000 0.566 52 T N -0.152 114.577 114.554 0.292 0.000 2.904 52 T HA 0.380 4.732 4.350 0.002 0.000 0.290 52 T C 1.318 176.188 174.700 0.283 0.000 1.018 52 T CA 0.253 62.509 62.100 0.260 0.000 1.075 52 T CB 0.856 69.874 68.868 0.251 0.000 0.986 52 T HN 0.444 nan 8.240 nan 0.000 0.523 53 T N 0.344 115.021 114.554 0.205 0.000 3.040 53 T HA 0.205 4.556 4.350 0.002 0.000 0.250 53 T C 0.313 175.128 174.700 0.192 0.000 1.058 53 T CA -0.441 61.771 62.100 0.187 0.000 0.988 53 T CB -0.046 68.882 68.868 0.101 0.000 0.993 53 T HN 0.473 nan 8.240 nan 0.000 0.519 54 D N 3.377 123.863 120.400 0.144 0.000 2.390 54 D HA 0.162 4.803 4.640 0.002 0.000 0.236 54 D C 1.036 177.281 176.300 -0.091 0.000 1.189 54 D CA 0.703 54.712 54.000 0.015 0.000 0.887 54 D CB 0.765 41.550 40.800 -0.026 0.000 1.198 54 D HN 0.404 nan 8.370 nan 0.000 0.444 55 T N -2.290 111.976 114.554 -0.481 0.000 3.308 55 T HA 0.338 4.690 4.350 0.002 0.000 0.270 55 T C 0.022 173.690 174.700 -1.721 0.000 0.992 55 T CA -0.712 60.613 62.100 -1.291 0.000 0.931 55 T CB -0.450 67.830 68.868 -0.981 0.000 1.142 55 T HN 0.529 nan 8.240 nan 0.000 0.525 56 E N -0.643 118.880 120.200 -1.129 0.000 2.429 56 E HA 0.678 5.029 4.350 0.002 0.000 0.276 56 E C -1.737 174.723 176.600 -0.234 0.000 0.953 56 E CA -1.339 54.596 56.400 -0.775 0.000 0.787 56 E CB 1.689 31.142 29.700 -0.412 0.000 1.307 56 E HN 0.135 nan 8.360 nan 0.000 0.458 57 c N 1.868 120.478 118.600 0.016 0.000 2.607 57 c HA 0.366 4.937 4.570 0.002 0.000 0.350 57 c C -1.332 172.770 174.090 0.019 0.000 1.101 57 c CA -0.608 55.772 56.329 0.086 0.000 1.282 57 c CB 0.578 43.192 42.510 0.174 0.000 1.825 57 c HN 0.873 nan 8.230 nan 0.000 0.460 58 D N 4.007 124.417 120.400 0.015 0.000 2.346 58 D HA 0.216 4.858 4.640 0.002 0.000 0.260 58 D C 0.464 176.790 176.300 0.043 0.000 1.252 58 D CA 0.263 54.279 54.000 0.027 0.000 0.895 58 D CB 0.538 41.358 40.800 0.035 0.000 1.097 58 D HN 0.647 nan 8.370 nan 0.000 0.489 59 L N 3.525 124.784 121.223 0.061 0.000 2.928 59 L HA 0.130 4.472 4.340 0.002 0.000 0.246 59 L C 1.748 178.676 176.870 0.096 0.000 1.239 59 L CA -0.176 54.715 54.840 0.086 0.000 1.035 59 L CB 0.116 42.256 42.059 0.135 0.000 1.360 59 L HN 0.372 nan 8.230 nan 0.000 0.529 60 T N -0.936 113.678 114.554 0.099 0.000 2.737 60 T HA -0.143 4.208 4.350 0.002 0.000 0.265 60 T C 1.294 176.048 174.700 0.091 0.000 1.038 60 T CA 1.421 63.592 62.100 0.120 0.000 1.144 60 T CB -0.008 68.940 68.868 0.133 0.000 0.866 60 T HN 0.292 nan 8.240 nan 0.000 0.434 61 D N 0.865 121.312 120.400 0.078 0.000 2.149 61 D HA -0.089 4.553 4.640 0.002 0.000 0.198 61 D C 2.329 178.654 176.300 0.042 0.000 0.990 61 D CA 0.862 54.898 54.000 0.060 0.000 0.839 61 D CB -0.091 40.746 40.800 0.061 0.000 0.948 61 D HN 0.326 nan 8.370 nan 0.000 0.460 62 E N 0.002 120.222 120.200 0.034 0.000 2.076 62 E HA -0.066 4.286 4.350 0.002 0.000 0.190 62 E C 2.335 178.897 176.600 -0.064 0.000 0.979 62 E CA 0.431 56.845 56.400 0.023 0.000 0.807 62 E CB -0.305 29.422 29.700 0.045 0.000 0.761 62 E HN 0.512 nan 8.360 nan 0.000 0.454 63 I N -0.836 119.628 120.570 -0.177 0.000 2.876 63 I HA -0.095 4.076 4.170 0.002 0.000 0.264 63 I C 2.047 178.120 176.117 -0.073 0.000 1.204 63 I CA 0.544 61.592 61.300 -0.420 0.000 1.485 63 I CB -0.620 37.129 38.000 -0.417 0.000 1.103 63 I HN -0.084 nan 8.210 nan 0.000 0.446 64 V N -1.554 118.359 119.914 -0.002 0.000 3.380 64 V HA 0.092 4.213 4.120 0.002 0.000 0.268 64 V C 2.145 178.226 176.094 -0.021 0.000 1.168 64 V CA 0.886 63.175 62.300 -0.018 0.000 1.156 64 V CB -1.452 30.367 31.823 -0.006 0.000 0.785 64 V HN 0.386 nan 8.190 nan 0.000 0.487 65 K N 0.636 121.051 120.400 0.024 0.000 2.211 65 K HA -0.006 4.315 4.320 0.002 0.000 0.203 65 K C 0.459 177.082 176.600 0.038 0.000 1.050 65 K CA 1.258 57.564 56.287 0.030 0.000 0.945 65 K CB 0.076 32.608 32.500 0.054 0.000 0.732 65 K HN 0.519 nan 8.250 nan 0.000 0.451 66 D N -0.318 120.145 120.400 0.105 0.000 2.470 66 D HA 0.015 4.656 4.640 0.002 0.000 0.233 66 D C 0.402 176.785 176.300 0.139 0.000 1.372 66 D CA -0.245 53.794 54.000 0.065 0.000 0.994 66 D CB 1.788 42.604 40.800 0.027 0.000 1.377 66 D HN -0.118 nan 8.370 nan 0.000 0.586 67 V N 1.767 121.703 119.914 0.037 0.000 3.380 67 V HA 0.116 4.237 4.120 0.002 0.000 0.268 67 V C 1.368 177.540 176.094 0.130 0.000 1.168 67 V CA 0.641 63.003 62.300 0.103 0.000 1.156 67 V CB -0.321 31.468 31.823 -0.057 0.000 0.785 67 V HN 0.306 nan 8.190 nan 0.000 0.487 68 K N -0.348 120.053 120.400 0.002 0.000 2.353 68 K HA 0.268 4.589 4.320 0.002 0.000 0.195 68 K C 0.666 177.206 176.600 -0.100 0.000 1.031 68 K CA -0.100 56.141 56.287 -0.077 0.000 1.079 68 K CB 0.267 32.647 32.500 -0.201 0.000 0.857 68 K HN 0.498 nan 8.250 nan 0.000 0.535 69 Q N 1.162 120.888 119.800 -0.122 0.000 2.382 69 Q HA 0.143 4.484 4.340 0.002 0.000 0.229 69 Q C -0.205 175.575 176.000 -0.367 0.000 1.006 69 Q CA 0.495 56.115 55.803 -0.306 0.000 0.916 69 Q CB 0.956 29.386 28.738 -0.514 0.000 1.235 69 Q HN -0.056 nan 8.270 nan 0.000 0.512 70 T N 1.783 116.090 114.554 -0.413 0.000 2.794 70 T HA 0.485 4.836 4.350 0.002 0.000 0.280 70 T C -0.818 173.640 174.700 -0.403 0.000 0.987 70 T CA -0.334 61.590 62.100 -0.294 0.000 0.993 70 T CB 0.230 68.993 68.868 -0.175 0.000 0.939 70 T HN 0.230 nan 8.240 nan 0.000 0.449 71 Y N 2.008 122.258 120.300 -0.084 0.000 2.409 71 Y HA 0.611 5.163 4.550 0.003 0.000 0.339 71 Y C -0.055 175.911 175.900 0.110 0.000 1.033 71 Y CA -1.270 56.838 58.100 0.012 0.000 1.094 71 Y CB 1.318 39.815 38.460 0.063 0.000 1.210 71 Y HN 0.284 nan 8.280 nan 0.000 0.456 72 L N 2.754 124.170 121.223 0.322 0.000 2.346 72 L HA 0.882 5.223 4.340 0.002 0.000 0.274 72 L C -0.950 176.265 176.870 0.574 0.000 1.007 72 L CA -0.547 54.553 54.840 0.432 0.000 0.818 72 L CB 1.450 43.705 42.059 0.327 0.000 1.284 72 L HN 0.797 nan 8.230 nan 0.000 0.424 73 A N 5.626 128.769 122.820 0.540 0.000 2.384 73 A HA 0.948 5.270 4.320 0.002 0.000 0.312 73 A C -0.850 176.774 177.584 0.067 0.000 1.113 73 A CA -0.700 51.517 52.037 0.301 0.000 0.779 73 A CB 1.655 20.690 19.000 0.058 0.000 1.307 73 A HN 0.817 nan 8.150 nan 0.000 0.436 74 R N -0.293 120.120 120.500 -0.146 0.000 2.739 74 R HA 0.754 5.096 4.340 0.002 0.000 0.271 74 R C -2.243 173.743 176.300 -0.524 0.000 1.010 74 R CA -0.690 55.176 56.100 -0.389 0.000 0.897 74 R CB 1.526 31.465 30.300 -0.602 0.000 1.236 74 R HN 0.402 nan 8.270 nan 0.000 0.466 75 V N 2.470 122.003 119.914 -0.635 0.000 2.487 75 V HA 0.502 4.623 4.120 0.002 0.000 0.298 75 V C -1.023 174.749 176.094 -0.537 0.000 1.028 75 V CA -0.579 61.318 62.300 -0.673 0.000 0.860 75 V CB 1.411 32.558 31.823 -1.128 0.000 0.991 75 V HN 0.580 nan 8.190 nan 0.000 0.427 76 F N 1.685 121.495 119.950 -0.233 0.000 2.425 76 F HA 0.631 5.159 4.527 0.002 0.000 0.331 76 F C 0.767 176.411 175.800 -0.260 0.000 1.085 76 F CA -0.317 57.530 58.000 -0.255 0.000 1.028 76 F CB 2.034 40.819 39.000 -0.359 0.000 1.177 76 F HN 0.353 nan 8.300 nan 0.000 0.487 77 S N 1.481 117.056 115.700 -0.207 0.000 2.482 77 S HA 0.675 5.146 4.470 0.002 0.000 0.303 77 S C -1.514 172.833 174.600 -0.422 0.000 1.091 77 S CA -0.676 57.404 58.200 -0.201 0.000 1.057 77 S CB 0.832 64.005 63.200 -0.046 0.000 1.031 77 S HN 0.418 nan 8.310 nan 0.000 0.485 78 Y N 0.719 121.044 120.300 0.042 0.000 2.545 78 Y HA 0.490 5.041 4.550 0.002 0.000 0.348 78 Y C -2.657 173.238 175.900 -0.008 0.000 1.002 78 Y CA -2.578 55.552 58.100 0.049 0.000 1.039 78 Y CB 0.866 39.387 38.460 0.102 0.000 1.271 78 Y HN 0.413 nan 8.280 nan 0.000 0.467 79 P HA 0.156 nan 4.420 nan 0.000 0.271 79 P C 0.296 177.624 177.300 0.047 0.000 1.233 79 P CA 1.346 64.488 63.100 0.070 0.000 0.789 79 P CB 0.725 32.457 31.700 0.053 0.000 0.951 80 A N 1.254 124.082 122.820 0.014 0.000 5.149 80 A HA -0.148 4.174 4.320 0.002 0.000 0.344 80 A C 1.585 179.149 177.584 -0.034 0.000 1.715 80 A CA 3.009 55.041 52.037 -0.009 0.000 0.700 80 A CB -2.257 16.738 19.000 -0.008 0.000 1.461 80 A HN 1.034 nan 8.150 nan 0.000 0.399 81 G N -2.264 106.500 108.800 -0.061 0.000 2.163 81 G HA2 -0.063 3.898 3.960 0.002 0.000 0.207 81 G HA3 -0.063 3.898 3.960 0.002 0.000 0.207 81 G C 0.210 175.058 174.900 -0.085 0.000 2.263 81 G CA 0.981 46.050 45.100 -0.052 0.000 1.616 81 G HN 1.363 nan 8.290 nan 0.000 0.521 82 N N -0.454 118.203 118.700 -0.073 0.000 3.357 82 N HA 0.547 5.288 4.740 0.002 0.000 0.359 82 N C -0.088 175.317 175.510 -0.175 0.000 1.477 82 N CA 0.204 53.211 53.050 -0.073 0.000 0.645 82 N CB 2.589 41.092 38.487 0.025 0.000 1.703 82 N HN 1.536 nan 8.380 nan 0.000 0.597 83 V N -2.046 117.830 119.914 -0.063 0.000 7.261 83 V HA 0.013 4.134 4.120 0.002 0.000 0.390 83 V C -0.851 175.293 176.094 0.083 0.000 0.361 83 V CA 0.379 62.660 62.300 -0.033 0.000 0.816 83 V CB -2.517 29.230 31.823 -0.127 0.000 0.258 83 V HN 1.067 nan 8.190 nan 0.000 1.399 84 E N -0.785 119.536 120.200 0.202 0.000 5.742 84 E HA 0.463 4.814 4.350 0.002 0.000 0.534 84 E C -1.075 175.602 176.600 0.129 0.000 1.211 84 E CA 0.547 57.031 56.400 0.139 0.000 2.861 84 E CB -0.219 29.524 29.700 0.072 0.000 0.815 84 E HN 1.915 nan 8.360 nan 0.000 0.294 85 S N 1.230 116.987 115.700 0.095 0.000 2.615 85 S HA 0.557 5.029 4.470 0.002 0.000 0.268 85 S C -1.193 173.439 174.600 0.052 0.000 1.146 85 S CA 0.060 58.308 58.200 0.081 0.000 0.818 85 S CB 2.011 65.247 63.200 0.060 0.000 1.111 85 S HN 0.556 nan 8.310 nan 0.000 0.465 86 T N 0.887 115.466 114.554 0.043 0.000 2.899 86 T HA 0.633 4.984 4.350 0.002 0.000 0.284 86 T C 0.498 175.209 174.700 0.018 0.000 1.004 86 T CA 0.282 62.392 62.100 0.016 0.000 1.043 86 T CB 1.143 70.008 68.868 -0.005 0.000 1.013 86 T HN 0.930 nan 8.240 nan 0.000 0.518 87 G N 1.034 109.839 108.800 0.008 0.000 5.072 87 G HA2 0.470 4.431 3.960 0.002 0.000 0.208 87 G HA3 0.470 4.431 3.960 0.002 0.000 0.208 87 G C -0.051 174.853 174.900 0.006 0.000 0.804 87 G CA -0.049 45.058 45.100 0.011 0.000 0.619 87 G HN 0.871 nan 8.290 nan 0.000 0.427 88 S N -0.973 114.729 115.700 0.004 0.000 3.307 88 S HA -0.243 4.228 4.470 0.002 0.000 0.634 88 S C 1.962 176.568 174.600 0.011 0.000 2.711 88 S CA 0.620 58.822 58.200 0.003 0.000 2.940 88 S CB -1.114 62.083 63.200 -0.005 0.000 0.331 88 S HN 1.881 nan 8.310 nan 0.000 1.766 89 A N 0.917 123.743 122.820 0.010 0.000 2.259 89 A HA 0.405 4.726 4.320 0.002 0.000 0.212 89 A C 2.153 179.756 177.584 0.032 0.000 1.178 89 A CA 1.491 53.540 52.037 0.020 0.000 0.734 89 A CB -1.659 17.352 19.000 0.019 0.000 0.774 89 A HN 2.648 nan 8.150 nan 0.000 0.481 90 G N -0.851 107.968 108.800 0.032 0.000 2.203 90 G HA2 -0.270 3.692 3.960 0.002 0.000 0.263 90 G HA3 -0.270 3.692 3.960 0.002 0.000 0.263 90 G C -0.131 174.803 174.900 0.056 0.000 1.012 90 G CA 0.768 45.892 45.100 0.040 0.000 0.749 90 G HN 0.717 nan 8.290 nan 0.000 0.512 91 E N 0.303 120.544 120.200 0.069 0.000 2.339 91 E HA 0.525 4.877 4.350 0.002 0.000 0.262 91 E C -2.616 174.059 176.600 0.125 0.000 0.934 91 E CA -2.480 53.982 56.400 0.104 0.000 0.802 91 E CB 2.066 31.846 29.700 0.134 0.000 1.275 91 E HN 0.118 nan 8.360 nan 0.000 0.427 92 P HA -0.004 nan 4.420 nan 0.000 0.268 92 P C -0.580 176.843 177.300 0.204 0.000 1.205 92 P CA -0.327 62.890 63.100 0.194 0.000 0.771 92 P CB 0.535 32.373 31.700 0.230 0.000 0.858 93 L N 5.773 127.016 121.223 0.033 0.000 2.453 93 L HA 0.212 4.553 4.340 0.002 0.000 0.272 93 L C -0.223 176.578 176.870 -0.114 0.000 1.182 93 L CA 0.143 54.928 54.840 -0.092 0.000 0.858 93 L CB -0.627 41.377 42.059 -0.093 0.000 1.120 93 L HN 0.436 nan 8.230 nan 0.000 0.474 94 Y N 1.880 122.017 120.300 -0.273 0.000 2.715 94 Y HA 0.903 5.454 4.550 0.002 0.000 0.331 94 Y C -0.869 174.793 175.900 -0.395 0.000 1.197 94 Y CA -1.222 56.545 58.100 -0.555 0.000 1.079 94 Y CB 1.176 38.921 38.460 -1.191 0.000 1.298 94 Y HN 0.551 nan 8.280 nan 0.000 0.477 95 E N 0.445 120.573 120.200 -0.120 0.000 2.412 95 E HA 0.412 4.763 4.350 0.002 0.000 0.279 95 E C -2.122 174.436 176.600 -0.070 0.000 0.984 95 E CA -0.827 55.528 56.400 -0.075 0.000 0.788 95 E CB 1.691 31.317 29.700 -0.124 0.000 1.277 95 E HN 0.666 nan 8.360 nan 0.000 0.455 96 N N 0.344 119.043 118.700 -0.003 0.000 2.473 96 N HA 0.363 5.105 4.740 0.002 0.000 0.291 96 N C -0.699 174.823 175.510 0.020 0.000 1.083 96 N CA -0.237 52.821 53.050 0.013 0.000 0.951 96 N CB 1.566 40.110 38.487 0.094 0.000 1.164 96 N HN 0.536 nan 8.380 nan 0.000 0.480 97 S N 1.890 117.628 115.700 0.065 0.000 2.655 97 S HA 0.540 5.011 4.470 0.002 0.000 0.265 97 S C -2.388 172.386 174.600 0.290 0.000 1.240 97 S CA -0.940 57.338 58.200 0.130 0.000 0.986 97 S CB 0.950 64.209 63.200 0.097 0.000 0.985 97 S HN 0.345 nan 8.310 nan 0.000 0.562 98 P HA 0.191 nan 4.420 nan 0.000 0.271 98 P C -0.406 177.150 177.300 0.427 0.000 1.233 98 P CA -0.260 63.057 63.100 0.361 0.000 0.789 98 P CB 0.266 32.165 31.700 0.332 0.000 0.951 99 E N -0.238 120.100 120.200 0.229 0.000 2.408 99 E HA 0.291 4.642 4.350 0.002 0.000 0.259 99 E C -0.879 175.726 176.600 0.009 0.000 1.110 99 E CA 0.101 56.586 56.400 0.140 0.000 0.929 99 E CB 0.232 29.976 29.700 0.073 0.000 0.971 99 E HN 0.336 nan 8.360 nan 0.000 0.438 100 F N 0.741 120.486 119.950 -0.342 0.000 2.588 100 F HA 0.264 4.792 4.527 0.002 0.000 0.318 100 F C -1.227 174.424 175.800 -0.249 0.000 1.155 100 F CA -0.472 57.184 58.000 -0.573 0.000 0.967 100 F CB 1.843 39.856 39.000 -1.645 0.000 1.236 100 F HN 0.163 nan 8.300 nan 0.000 0.455 101 T N 8.470 122.569 114.554 -0.759 0.000 2.977 101 T HA 0.253 4.604 4.350 0.002 0.000 0.346 101 T C -2.128 172.216 174.700 -0.594 0.000 1.140 101 T CA -1.214 60.600 62.100 -0.476 0.000 1.040 101 T CB 1.341 70.084 68.868 -0.207 0.000 1.046 101 T HN 0.326 nan 8.240 nan 0.000 0.494 102 P HA -0.189 nan 4.420 nan 0.000 0.216 102 P C 1.202 178.519 177.300 0.029 0.000 1.157 102 P CA 0.969 63.868 63.100 -0.335 0.000 0.880 102 P CB 0.025 31.855 31.700 0.216 0.000 0.791 103 Y N -0.131 120.242 120.300 0.122 0.000 2.298 103 Y HA -0.160 4.391 4.550 0.003 0.000 0.287 103 Y C 1.808 177.815 175.900 0.178 0.000 1.164 103 Y CA 1.487 59.713 58.100 0.210 0.000 1.229 103 Y CB -0.585 37.917 38.460 0.070 0.000 0.977 103 Y HN -0.131 nan 8.280 nan 0.000 0.538 104 L N -1.080 120.208 121.223 0.108 0.000 2.664 104 L HA 0.141 4.483 4.340 0.002 0.000 0.233 104 L C 1.052 177.889 176.870 -0.054 0.000 1.113 104 L CA 0.344 55.210 54.840 0.042 0.000 0.896 104 L CB 0.143 42.237 42.059 0.059 0.000 1.163 104 L HN 0.126 nan 8.230 nan 0.000 0.497 105 E N -1.394 118.733 120.200 -0.121 0.000 2.603 105 E HA 0.063 4.415 4.350 0.002 0.000 0.224 105 E C 0.514 177.117 176.600 0.005 0.000 0.896 105 E CA -0.064 56.303 56.400 -0.054 0.000 1.224 105 E CB 0.985 30.670 29.700 -0.026 0.000 1.206 105 E HN 0.015 nan 8.360 nan 0.000 0.576 106 T N 1.824 116.322 114.554 -0.094 0.000 2.916 106 T HA 0.059 4.410 4.350 0.002 0.000 0.303 106 T C 0.166 174.786 174.700 -0.132 0.000 1.025 106 T CA -0.285 61.757 62.100 -0.095 0.000 1.142 106 T CB 0.223 68.825 68.868 -0.443 0.000 0.947 106 T HN -0.005 nan 8.240 nan 0.000 0.544 107 N N 4.955 123.616 118.700 -0.065 0.000 2.468 107 N HA 0.089 4.830 4.740 0.002 0.000 0.265 107 N C -0.188 175.255 175.510 -0.113 0.000 1.199 107 N CA -0.106 52.899 53.050 -0.075 0.000 0.928 107 N CB 0.627 39.096 38.487 -0.029 0.000 1.059 107 N HN 0.541 nan 8.380 nan 0.000 0.467 108 L N 1.378 122.518 121.223 -0.138 0.000 2.453 108 L HA 0.129 4.470 4.340 0.002 0.000 0.272 108 L C 1.588 178.423 176.870 -0.057 0.000 1.182 108 L CA -0.093 54.667 54.840 -0.133 0.000 0.858 108 L CB 0.228 42.175 42.059 -0.187 0.000 1.120 108 L HN 0.475 nan 8.230 nan 0.000 0.474 109 G N 2.036 110.824 108.800 -0.020 0.000 2.442 109 G HA2 0.105 4.066 3.960 0.002 0.000 0.249 109 G HA3 0.105 4.066 3.960 0.002 0.000 0.249 109 G C -0.301 174.611 174.900 0.020 0.000 1.263 109 G CA -0.485 44.618 45.100 0.005 0.000 0.846 109 G HN 0.685 nan 8.290 nan 0.000 0.555 110 Q N 1.884 121.695 119.800 0.019 0.000 2.520 110 Q HA -0.016 4.326 4.340 0.002 0.000 0.320 110 Q C -1.638 174.391 176.000 0.048 0.000 1.104 110 Q CA -0.754 55.068 55.803 0.031 0.000 1.062 110 Q CB 0.487 29.236 28.738 0.019 0.000 1.005 110 Q HN 0.319 nan 8.270 nan 0.000 0.390 111 P HA 0.141 nan 4.420 nan 0.000 0.277 111 P C -1.056 176.274 177.300 0.049 0.000 1.271 111 P CA -0.307 62.846 63.100 0.087 0.000 0.795 111 P CB 0.910 32.703 31.700 0.156 0.000 1.101 112 T N -2.623 111.948 114.554 0.028 0.000 2.937 112 T HA 0.499 4.850 4.350 0.002 0.000 0.297 112 T C 0.199 174.891 174.700 -0.013 0.000 0.991 112 T CA -0.825 61.282 62.100 0.011 0.000 0.990 112 T CB -0.138 68.737 68.868 0.011 0.000 0.991 112 T HN 0.194 nan 8.240 nan 0.000 0.440 113 I N 3.895 124.454 120.570 -0.018 0.000 2.828 113 I HA 0.079 4.251 4.170 0.002 0.000 0.292 113 I C 0.389 176.487 176.117 -0.032 0.000 1.206 113 I CA 0.283 61.558 61.300 -0.042 0.000 1.420 113 I CB 0.031 38.006 38.000 -0.042 0.000 1.368 113 I HN 0.776 nan 8.210 nan 0.000 0.556 114 Q N 5.632 125.406 119.800 -0.043 0.000 2.616 114 Q HA 0.637 4.979 4.340 0.002 0.000 0.250 114 Q C -0.506 175.474 176.000 -0.033 0.000 0.991 114 Q CA -0.682 55.105 55.803 -0.028 0.000 0.707 114 Q CB 1.823 30.549 28.738 -0.020 0.000 1.247 114 Q HN 0.630 nan 8.270 nan 0.000 0.491 115 S N 0.367 116.049 115.700 -0.030 0.000 2.816 115 S HA 0.227 4.698 4.470 0.002 0.000 0.456 115 S C -1.124 173.447 174.600 -0.050 0.000 0.727 115 S CA -0.085 58.096 58.200 -0.031 0.000 1.434 115 S CB -1.220 61.959 63.200 -0.034 0.000 1.108 115 S HN 1.627 nan 8.310 nan 0.000 0.392 116 F N -0.290 119.641 119.950 -0.032 0.000 2.960 116 F HA 0.823 5.351 4.527 0.002 0.000 0.345 116 F C 0.753 176.546 175.800 -0.011 0.000 1.147 116 F CA 1.336 59.313 58.000 -0.038 0.000 1.099 116 F CB -0.924 nan 39.000 nan 0.000 1.219 116 F HN 1.729 nan 8.300 nan 0.000 0.525 117 E N 0.827 121.022 120.200 -0.010 0.000 3.311 117 E HA 0.252 4.604 4.350 0.002 0.000 0.264 117 E C 0.041 176.644 176.600 0.005 0.000 0.875 117 E CA 0.757 57.157 56.400 -0.000 0.000 0.969 117 E CB -1.230 nan 29.700 nan 0.000 0.910 117 E HN 2.271 nan 8.360 nan 0.000 0.548 118 Q N 1.597 121.409 119.800 0.019 0.000 2.626 118 Q HA 0.658 5.000 4.340 0.002 0.000 0.239 118 Q C 1.239 177.251 176.000 0.020 0.000 1.101 118 Q CA 0.431 56.252 55.803 0.028 0.000 0.918 118 Q CB 0.227 nan 28.738 nan 0.000 1.151 118 Q HN 1.808 nan 8.270 nan 0.000 0.531 119 V N 1.390 121.311 119.914 0.011 0.000 2.221 119 V HA 0.322 4.443 4.120 0.002 0.000 0.240 119 V C 1.530 177.630 176.094 0.009 0.000 1.041 119 V CA 2.552 64.856 62.300 0.008 0.000 0.991 119 V CB -0.713 nan 31.823 nan 0.000 0.634 119 V HN 0.758 nan 8.190 nan 0.000 0.450 120 G N -2.332 106.474 108.800 0.009 0.000 3.345 120 G HA2 0.247 4.208 3.960 0.002 0.000 0.202 120 G HA3 0.247 4.208 3.960 0.002 0.000 0.202 120 G C 1.245 176.154 174.900 0.014 0.000 1.740 120 G CA 1.081 46.187 45.100 0.010 0.000 0.806 120 G HN 0.581 nan 8.290 nan 0.000 0.718 121 T N 0.111 114.672 114.554 0.013 0.000 3.163 121 T HA 0.344 4.696 4.350 0.002 0.000 0.260 121 T C 0.807 175.518 174.700 0.019 0.000 1.156 121 T CA 1.764 63.874 62.100 0.016 0.000 1.072 121 T CB -0.807 68.069 68.868 0.014 0.000 0.937 121 T HN 0.704 nan 8.240 nan 0.000 0.528 122 K N 0.000 120.409 120.400 0.015 0.000 2.316 122 K HA 0.863 5.184 4.320 0.002 0.000 0.251 122 K C -0.530 176.080 176.600 0.016 0.000 0.934 122 K CA -0.235 56.059 56.287 0.011 0.000 0.802 122 K CB 1.144 33.644 32.500 -0.000 0.000 1.171 122 K HN 0.460 nan 8.250 nan 0.000 0.426 123 V N 1.335 121.262 119.914 0.022 0.000 2.394 123 V HA 0.579 4.701 4.120 0.002 0.000 0.282 123 V C -0.058 176.011 176.094 -0.041 0.000 1.031 123 V CA -0.795 61.516 62.300 0.019 0.000 0.881 123 V CB 1.046 32.927 31.823 0.098 0.000 0.982 123 V HN 0.942 nan 8.190 nan 0.000 0.451 124 N N 4.263 122.936 118.700 -0.046 0.000 2.678 124 N HA 0.415 5.156 4.740 0.002 0.000 0.231 124 N C -0.840 174.611 175.510 -0.099 0.000 1.038 124 N CA -0.304 52.711 53.050 -0.059 0.000 0.932 124 N CB 1.589 40.056 38.487 -0.034 0.000 1.176 124 N HN 0.718 nan 8.380 nan 0.000 0.511 125 V N 3.575 123.383 119.914 -0.178 0.000 2.432 125 V HA 0.384 4.505 4.120 0.002 0.000 0.271 125 V C -0.215 175.836 176.094 -0.071 0.000 1.046 125 V CA 0.165 62.322 62.300 -0.238 0.000 0.945 125 V CB 0.753 32.217 31.823 -0.598 0.000 0.992 125 V HN 0.626 nan 8.190 nan 0.000 0.471 126 T N 6.478 120.988 114.554 -0.074 0.000 2.824 126 T HA 0.588 4.939 4.350 0.002 0.000 0.280 126 T C -0.370 174.278 174.700 -0.087 0.000 0.995 126 T CA -0.284 61.782 62.100 -0.057 0.000 1.009 126 T CB 1.498 70.331 68.868 -0.057 0.000 0.955 126 T HN 0.641 nan 8.240 nan 0.000 0.452 127 V N 2.943 122.768 119.914 -0.148 0.000 2.617 127 V HA 0.427 4.548 4.120 0.002 0.000 0.298 127 V C 0.455 176.441 176.094 -0.179 0.000 1.048 127 V CA -0.954 61.207 62.300 -0.232 0.000 0.964 127 V CB 1.650 33.137 31.823 -0.561 0.000 1.004 127 V HN 0.811 nan 8.190 nan 0.000 0.466 128 E N 1.554 121.688 120.200 -0.109 0.000 2.259 128 E HA 0.314 4.665 4.350 0.002 0.000 0.281 128 E C 0.017 176.623 176.600 0.011 0.000 1.027 128 E CA -0.050 56.327 56.400 -0.038 0.000 0.838 128 E CB 1.099 30.791 29.700 -0.012 0.000 1.066 128 E HN 0.921 nan 8.360 nan 0.000 0.401 129 D N 3.781 124.204 120.400 0.038 0.000 2.441 129 D HA 0.260 4.901 4.640 0.002 0.000 0.243 129 D C 0.158 176.512 176.300 0.089 0.000 1.257 129 D CA 0.371 54.425 54.000 0.091 0.000 1.027 129 D CB 0.065 nan 40.800 nan 0.000 1.084 129 D HN 0.611 nan 8.370 nan 0.000 0.514 130 E N 1.556 121.818 120.200 0.103 0.000 2.316 130 E HA 0.442 4.793 4.350 0.002 0.000 0.275 130 E C 0.767 177.426 176.600 0.098 0.000 1.029 130 E CA -0.622 55.828 56.400 0.083 0.000 0.871 130 E CB 0.111 29.859 29.700 0.080 0.000 1.022 130 E HN 0.857 nan 8.360 nan 0.000 0.418 131 R N 0.728 121.269 120.500 0.068 0.000 2.679 131 R HA 0.388 4.729 4.340 0.002 0.000 0.268 131 R C 0.483 176.832 176.300 0.082 0.000 1.044 131 R CA 0.213 56.359 56.100 0.077 0.000 1.105 131 R CB 0.190 30.516 30.300 0.043 0.000 0.989 131 R HN 0.607 nan 8.270 nan 0.000 0.447 132 T N -0.781 113.867 114.554 0.156 0.000 2.922 132 T HA 0.248 4.600 4.350 0.002 0.000 0.281 132 T C 0.972 175.808 174.700 0.227 0.000 1.005 132 T CA -1.170 61.063 62.100 0.221 0.000 0.982 132 T CB 0.883 69.971 68.868 0.367 0.000 1.158 132 T HN 0.378 nan 8.240 nan 0.000 0.566 133 L N 0.736 122.130 121.223 0.286 0.000 2.599 133 L HA 0.240 4.581 4.340 0.002 0.000 0.230 133 L C 0.447 177.533 176.870 0.360 0.000 1.141 133 L CA 0.445 55.499 54.840 0.358 0.000 0.877 133 L CB -0.795 41.431 42.059 0.280 0.000 1.009 133 L HN 0.514 nan 8.230 nan 0.000 0.447 134 V N 1.648 121.684 119.914 0.204 0.000 2.508 134 V HA 0.145 4.266 4.120 0.002 0.000 0.281 134 V C 0.686 176.806 176.094 0.044 0.000 1.041 134 V CA -0.390 61.912 62.300 0.003 0.000 1.016 134 V CB 0.742 32.426 31.823 -0.231 0.000 0.984 134 V HN 0.330 nan 8.190 nan 0.000 0.478 135 R N 3.640 124.097 120.500 -0.071 0.000 2.604 135 R HA 0.883 5.225 4.340 0.002 0.000 0.287 135 R C -0.113 176.111 176.300 -0.127 0.000 0.970 135 R CA -0.790 55.198 56.100 -0.187 0.000 0.946 135 R CB 1.114 31.221 30.300 -0.321 0.000 1.127 135 R HN 0.643 nan 8.270 nan 0.000 0.473 136 R N 1.727 122.155 120.500 -0.119 0.000 2.468 136 R HA 0.224 4.565 4.340 0.002 0.000 0.302 136 R C -0.415 175.831 176.300 -0.091 0.000 1.041 136 R CA -0.976 55.072 56.100 -0.086 0.000 0.899 136 R CB -0.133 30.131 30.300 -0.060 0.000 1.167 136 R HN 0.877 nan 8.270 nan 0.000 0.483 137 N N 0.957 119.604 118.700 -0.088 0.000 2.806 137 N HA -0.270 4.471 4.740 0.002 0.000 0.248 137 N C 0.730 176.177 175.510 -0.106 0.000 1.081 137 N CA 2.463 55.467 53.050 -0.078 0.000 0.680 137 N CB -1.933 36.521 38.487 -0.055 0.000 0.941 137 N HN 1.974 nan 8.380 nan 0.000 0.554 138 N N -3.103 115.510 118.700 -0.146 0.000 2.946 138 N HA -0.297 4.445 4.740 0.002 0.000 0.228 138 N C 0.511 175.837 175.510 -0.307 0.000 0.873 138 N CA 3.207 56.141 53.050 -0.193 0.000 1.029 138 N CB -1.773 nan 38.487 nan 0.000 1.047 138 N HN 1.399 nan 8.380 nan 0.000 0.612 139 T N -2.389 112.013 114.554 -0.254 0.000 2.929 139 T HA 0.691 5.042 4.350 0.002 0.000 0.284 139 T C -0.404 174.136 174.700 -0.266 0.000 1.014 139 T CA -0.508 61.452 62.100 -0.233 0.000 1.051 139 T CB 0.833 69.662 68.868 -0.065 0.000 1.028 139 T HN 0.521 nan 8.240 nan 0.000 0.485 140 F N 2.426 122.384 119.950 0.014 0.000 2.411 140 F HA 0.451 4.980 4.527 0.002 0.000 0.355 140 F C 0.648 176.459 175.800 0.017 0.000 1.117 140 F CA -1.066 56.945 58.000 0.018 0.000 1.139 140 F CB 0.825 39.845 39.000 0.033 0.000 1.120 140 F HN 0.390 nan 8.300 nan 0.000 0.493 141 L N 2.494 123.819 121.223 0.169 0.000 2.473 141 L HA 0.236 4.578 4.340 0.002 0.000 0.268 141 L C 0.751 177.705 176.870 0.140 0.000 1.215 141 L CA -0.310 54.593 54.840 0.104 0.000 0.823 141 L CB 0.757 42.832 42.059 0.027 0.000 1.099 141 L HN 0.710 nan 8.230 nan 0.000 0.483 142 S N 0.942 116.714 115.700 0.120 0.000 2.713 142 S HA 0.360 4.831 4.470 0.002 0.000 0.283 142 S C 1.058 175.768 174.600 0.183 0.000 1.161 142 S CA -0.813 57.473 58.200 0.143 0.000 0.999 142 S CB 1.223 64.496 63.200 0.121 0.000 1.039 142 S HN 0.571 nan 8.310 nan 0.000 0.548 143 L N 0.800 122.159 121.223 0.226 0.000 2.021 143 L HA -0.164 4.178 4.340 0.002 0.000 0.215 143 L C 3.032 180.096 176.870 0.323 0.000 1.074 143 L CA 1.388 56.422 54.840 0.323 0.000 0.760 143 L CB -0.471 41.746 42.059 0.264 0.000 0.889 143 L HN 0.656 nan 8.230 nan 0.000 0.433 144 R N 0.081 120.715 120.500 0.224 0.000 2.096 144 R HA -0.140 4.202 4.340 0.002 0.000 0.235 144 R C 1.802 178.189 176.300 0.146 0.000 1.127 144 R CA 1.335 57.546 56.100 0.184 0.000 0.968 144 R CB -0.834 29.552 30.300 0.143 0.000 0.861 144 R HN 0.467 nan 8.270 nan 0.000 0.440 145 D N -0.185 120.285 120.400 0.117 0.000 2.178 145 D HA -0.094 4.547 4.640 0.002 0.000 0.201 145 D C 1.889 178.210 176.300 0.035 0.000 0.980 145 D CA 0.825 54.865 54.000 0.066 0.000 0.842 145 D CB 0.064 40.894 40.800 0.049 0.000 0.948 145 D HN 0.044 nan 8.370 nan 0.000 0.472 146 V N -0.405 119.528 119.914 0.031 0.000 2.685 146 V HA -0.040 4.081 4.120 0.002 0.000 0.244 146 V C 1.641 177.650 176.094 -0.142 0.000 1.054 146 V CA 0.899 63.121 62.300 -0.131 0.000 1.076 146 V CB -0.229 31.415 31.823 -0.298 0.000 0.725 146 V HN 0.028 nan 8.190 nan 0.000 0.467 147 F N 0.232 120.278 119.950 0.160 0.000 2.714 147 F HA 0.498 5.027 4.527 0.003 0.000 0.294 147 F C 1.904 177.779 175.800 0.125 0.000 1.120 147 F CA 0.491 58.581 58.000 0.150 0.000 1.398 147 F CB -0.587 38.411 39.000 -0.002 0.000 1.120 147 F HN 0.242 nan 8.300 nan 0.000 0.589 148 G N 1.070 110.008 108.800 0.230 0.000 2.632 148 G HA2 -0.481 3.481 3.960 0.002 0.000 0.322 148 G HA3 -0.481 3.481 3.960 0.002 0.000 0.322 148 G C 1.298 176.270 174.900 0.121 0.000 1.326 148 G CA 1.074 46.259 45.100 0.142 0.000 0.986 148 G HN 0.501 nan 8.290 nan 0.000 0.541 149 K N -0.262 120.190 120.400 0.088 0.000 2.633 149 K HA 0.097 4.419 4.320 0.002 0.000 0.193 149 K C 1.899 178.539 176.600 0.067 0.000 1.033 149 K CA 2.215 58.537 56.287 0.059 0.000 0.980 149 K CB -0.427 nan 32.500 nan 0.000 0.800 149 K HN 0.549 nan 8.250 nan 0.000 0.493 150 D N -0.906 119.568 120.400 0.123 0.000 2.271 150 D HA 0.083 4.725 4.640 0.002 0.000 0.206 150 D C 0.170 176.475 176.300 0.009 0.000 0.967 150 D CA 0.135 54.213 54.000 0.130 0.000 0.867 150 D CB 0.185 41.176 40.800 0.318 0.000 0.960 150 D HN 0.417 nan 8.370 nan 0.000 0.509 151 L N 1.881 123.085 121.223 -0.032 0.000 2.272 151 L HA 0.371 4.713 4.340 0.002 0.000 0.289 151 L C -0.267 176.457 176.870 -0.244 0.000 1.032 151 L CA -0.469 54.240 54.840 -0.218 0.000 0.810 151 L CB 0.613 42.518 42.059 -0.257 0.000 1.205 151 L HN -0.047 nan 8.230 nan 0.000 0.422 152 I N 1.297 121.692 120.570 -0.290 0.000 2.982 152 I HA 0.578 4.749 4.170 0.002 0.000 0.312 152 I C -1.247 174.623 176.117 -0.411 0.000 1.041 152 I CA -0.834 60.322 61.300 -0.240 0.000 1.053 152 I CB 1.887 39.822 38.000 -0.107 0.000 1.248 152 I HN 0.529 nan 8.210 nan 0.000 0.471 153 Y N 0.063 120.351 120.300 -0.020 0.000 2.650 153 Y HA 0.629 5.180 4.550 0.002 0.000 0.331 153 Y C -0.077 175.977 175.900 0.256 0.000 1.082 153 Y CA -0.769 57.402 58.100 0.118 0.000 1.171 153 Y CB 2.189 40.763 38.460 0.190 0.000 1.326 153 Y HN 0.481 nan 8.280 nan 0.000 0.513 154 T N 2.399 117.260 114.554 0.511 0.000 3.143 154 T HA 0.350 4.701 4.350 0.002 0.000 0.312 154 T C -1.864 172.918 174.700 0.138 0.000 0.986 154 T CA -0.466 61.806 62.100 0.286 0.000 1.024 154 T CB 0.733 69.672 68.868 0.119 0.000 1.030 154 T HN 0.341 nan 8.240 nan 0.000 0.448 155 L N 4.938 126.085 121.223 -0.126 0.000 2.282 155 L HA 0.626 4.967 4.340 0.002 0.000 0.288 155 L C -1.309 175.469 176.870 -0.153 0.000 1.033 155 L CA -0.480 54.166 54.840 -0.324 0.000 0.807 155 L CB 0.386 41.852 42.059 -0.989 0.000 1.209 155 L HN 0.604 nan 8.230 nan 0.000 0.423 156 Y N 4.839 125.175 120.300 0.061 0.000 2.352 156 Y HA 0.561 5.113 4.550 0.002 0.000 0.326 156 Y C -0.362 175.676 175.900 0.230 0.000 1.166 156 Y CA -0.371 57.783 58.100 0.090 0.000 1.182 156 Y CB 1.168 39.635 38.460 0.012 0.000 1.216 156 Y HN 0.613 nan 8.280 nan 0.000 0.474 167 T N -0.299 114.166 114.554 -0.149 0.000 2.876 167 T HA 0.892 5.243 4.350 0.002 0.000 0.289 167 T C 0.130 174.921 174.700 0.153 0.000 1.014 167 T CA 0.034 62.073 62.100 -0.101 0.000 0.986 167 T CB 1.915 70.593 68.868 -0.318 0.000 1.021 167 T HN 1.112 nan 8.240 nan 0.000 0.458 168 A N 1.715 124.632 122.820 0.162 0.000 3.837 168 A HA 1.032 5.353 4.320 0.002 0.000 0.167 168 A C -0.288 177.413 177.584 0.195 0.000 0.997 168 A CA -0.829 51.301 52.037 0.154 0.000 0.865 168 A CB 0.919 19.981 19.000 0.103 0.000 1.484 168 A HN 1.211 nan 8.150 nan 0.000 0.688 169 K N -2.027 118.642 120.400 0.449 0.000 2.931 169 K HA 0.423 4.744 4.320 0.002 0.000 0.321 169 K C -1.647 175.020 176.600 0.112 0.000 1.191 169 K CA 0.233 56.760 56.287 0.400 0.000 0.954 169 K CB 0.773 33.364 32.500 0.152 0.000 1.350 169 K HN 1.098 nan 8.250 nan 0.000 0.396 170 T N 0.721 115.178 114.554 -0.162 0.000 2.792 170 T HA 0.429 4.780 4.350 0.002 0.000 0.303 170 T C -1.098 173.497 174.700 -0.175 0.000 1.310 170 T CA -0.230 61.669 62.100 -0.335 0.000 1.007 170 T CB 1.103 69.482 68.868 -0.814 0.000 1.335 170 T HN 0.751 nan 8.240 nan 0.000 0.504 171 N N 0.068 118.692 118.700 -0.127 0.000 2.160 171 N HA 0.215 4.957 4.740 0.002 0.000 0.226 171 N C 0.336 175.829 175.510 -0.027 0.000 1.256 171 N CA -0.246 52.768 53.050 -0.060 0.000 0.890 171 N CB 0.790 39.250 38.487 -0.046 0.000 1.116 171 N HN 0.494 nan 8.380 nan 0.000 0.517 172 T N -1.054 113.459 114.554 -0.069 0.000 2.867 172 T HA 0.237 4.588 4.350 0.002 0.000 0.286 172 T C 0.398 175.086 174.700 -0.019 0.000 1.022 172 T CA -0.494 61.580 62.100 -0.042 0.000 0.933 172 T CB 0.489 69.309 68.868 -0.080 0.000 1.280 172 T HN -0.006 nan 8.240 nan 0.000 0.566 173 N N 1.242 119.920 118.700 -0.035 0.000 2.313 173 N HA 0.233 4.974 4.740 0.002 0.000 0.207 173 N C -0.275 175.110 175.510 -0.207 0.000 1.141 173 N CA 0.311 53.291 53.050 -0.115 0.000 0.830 173 N CB 0.184 38.637 38.487 -0.057 0.000 1.008 173 N HN 0.809 nan 8.380 nan 0.000 0.481 174 E N 0.016 120.077 120.200 -0.230 0.000 2.292 174 E HA 0.577 4.929 4.350 0.002 0.000 0.272 174 E C -1.095 175.324 176.600 -0.301 0.000 0.881 174 E CA -0.671 55.622 56.400 -0.179 0.000 0.754 174 E CB 0.963 30.606 29.700 -0.096 0.000 1.201 174 E HN 0.073 nan 8.360 nan 0.000 0.425 175 F N 0.005 119.881 119.950 -0.124 0.000 2.452 175 F HA 0.863 5.392 4.527 0.002 0.000 0.353 175 F C 0.368 176.090 175.800 -0.130 0.000 1.089 175 F CA -1.075 56.850 58.000 -0.124 0.000 1.080 175 F CB 1.538 40.440 39.000 -0.163 0.000 1.399 175 F HN 0.418 nan 8.300 nan 0.000 0.492 176 L N 1.594 122.875 121.223 0.097 0.000 2.949 176 L HA 0.341 4.682 4.340 0.002 0.000 0.258 176 L C -1.022 175.824 176.870 -0.039 0.000 0.941 176 L CA 0.096 54.936 54.840 -0.002 0.000 1.053 176 L CB 1.175 43.229 42.059 -0.009 0.000 1.550 176 L HN 0.504 nan 8.230 nan 0.000 0.493 177 I N 0.473 120.992 120.570 -0.085 0.000 4.235 177 I HA 0.669 4.840 4.170 0.002 0.000 0.228 177 I C -1.122 174.964 176.117 -0.050 0.000 1.088 177 I CA -0.789 60.435 61.300 -0.127 0.000 1.466 177 I CB 1.681 39.475 38.000 -0.344 0.000 1.351 177 I HN 0.425 nan 8.210 nan 0.000 0.433 178 D N -0.184 120.198 120.400 -0.029 0.000 2.653 178 D HA 0.347 4.988 4.640 0.002 0.000 0.258 178 D C -0.788 175.543 176.300 0.051 0.000 1.252 178 D CA -0.426 53.585 54.000 0.018 0.000 0.777 178 D CB 1.763 42.572 40.800 0.015 0.000 1.339 178 D HN 0.167 nan 8.370 nan 0.000 0.422 187 F N 3.492 123.467 119.950 0.043 0.000 2.504 187 F HA 0.405 4.933 4.527 0.002 0.000 0.365 187 F C 0.979 176.790 175.800 0.019 0.000 1.140 187 F CA 0.513 58.535 58.000 0.035 0.000 1.077 187 F CB -0.122 38.881 39.000 0.005 0.000 1.106 187 F HN 0.532 nan 8.300 nan 0.000 0.578 188 S N 3.456 119.303 115.700 0.244 0.000 2.538 188 S HA 0.883 5.354 4.470 0.002 0.000 0.288 188 S C -0.528 174.175 174.600 0.172 0.000 1.108 188 S CA -0.753 57.535 58.200 0.146 0.000 0.971 188 S CB 1.681 64.916 63.200 0.059 0.000 1.041 188 S HN 0.369 nan 8.310 nan 0.000 0.483 189 V N 0.619 120.603 119.914 0.117 0.000 3.420 189 V HA 0.873 4.995 4.120 0.002 0.000 0.295 189 V C -0.499 175.721 176.094 0.211 0.000 1.201 189 V CA -0.851 61.542 62.300 0.155 0.000 0.995 189 V CB 0.933 32.824 31.823 0.113 0.000 1.244 189 V HN 1.072 nan 8.190 nan 0.000 0.466 190 Q N -0.403 119.565 119.800 0.280 0.000 2.548 190 Q HA 0.614 4.956 4.340 0.002 0.000 0.232 190 Q C -0.952 175.208 176.000 0.265 0.000 0.838 190 Q CA 0.226 56.174 55.803 0.242 0.000 1.032 190 Q CB 1.162 30.052 28.738 0.254 0.000 1.548 190 Q HN 1.505 nan 8.270 nan 0.000 0.479 191 A N 2.272 125.182 122.820 0.151 0.000 2.388 191 A HA 0.733 5.054 4.320 0.002 0.000 0.257 191 A C -0.681 176.800 177.584 -0.171 0.000 1.095 191 A CA -0.157 51.806 52.037 -0.123 0.000 0.791 191 A CB 0.793 19.707 19.000 -0.142 0.000 1.029 191 A HN 0.493 nan 8.150 nan 0.000 0.489 192 V N 3.504 123.246 119.914 -0.285 0.000 2.760 192 V HA 0.348 4.470 4.120 0.002 0.000 0.309 192 V C -0.780 175.155 176.094 -0.265 0.000 1.077 192 V CA -0.446 61.731 62.300 -0.205 0.000 0.910 192 V CB 1.917 33.681 31.823 -0.098 0.000 1.008 192 V HN 0.721 nan 8.190 nan 0.000 0.424 193 I N 5.831 126.256 120.570 -0.242 0.000 2.405 193 I HA 0.312 4.483 4.170 0.002 0.000 0.280 193 I C -1.769 174.282 176.117 -0.110 0.000 1.027 193 I CA -2.009 59.164 61.300 -0.212 0.000 1.161 193 I CB 1.599 39.427 38.000 -0.287 0.000 1.300 193 I HN 0.409 nan 8.210 nan 0.000 0.463 194 P HA -0.118 nan 4.420 nan 0.000 0.216 194 P C 1.451 178.742 177.300 -0.015 0.000 1.150 194 P CA 1.144 64.222 63.100 -0.036 0.000 0.837 194 P CB 0.230 31.915 31.700 -0.026 0.000 0.786 195 S N -1.732 113.969 115.700 0.003 0.000 2.603 195 S HA 0.032 4.504 4.470 0.002 0.000 0.229 195 S C 0.877 175.494 174.600 0.027 0.000 0.972 195 S CA 0.055 58.271 58.200 0.027 0.000 0.935 195 S CB -0.705 62.531 63.200 0.060 0.000 0.769 195 S HN 0.072 nan 8.310 nan 0.000 0.536 196 R N 1.228 121.730 120.500 0.002 0.000 2.340 196 R HA 0.246 4.588 4.340 0.002 0.000 0.300 196 R C 1.584 177.883 176.300 -0.003 0.000 1.069 196 R CA 0.329 56.427 56.100 -0.003 0.000 0.984 196 R CB 0.807 31.083 30.300 -0.040 0.000 1.003 196 R HN 0.331 nan 8.270 nan 0.000 0.459 197 T N 1.064 115.621 114.554 0.005 0.000 2.857 197 T HA -0.022 4.329 4.350 0.002 0.000 0.266 197 T C 0.804 175.505 174.700 0.002 0.000 1.048 197 T CA 1.060 63.163 62.100 0.005 0.000 1.139 197 T CB 0.197 69.071 68.868 0.010 0.000 0.874 197 T HN 0.394 nan 8.240 nan 0.000 0.455 198 V N -1.923 117.990 119.914 -0.002 0.000 3.141 198 V HA 0.532 4.653 4.120 0.002 0.000 0.312 198 V C -0.223 175.860 176.094 -0.018 0.000 1.157 198 V CA -1.168 61.130 62.300 -0.002 0.000 1.041 198 V CB 0.889 32.720 31.823 0.012 0.000 1.071 198 V HN 0.444 nan 8.190 nan 0.000 0.441 199 N N -0.375 118.316 118.700 -0.015 0.000 2.701 199 N HA -0.293 4.448 4.740 0.002 0.000 0.257 199 N C 1.313 176.784 175.510 -0.065 0.000 0.969 199 N CA 0.922 53.952 53.050 -0.034 0.000 0.786 199 N CB -0.762 37.705 38.487 -0.034 0.000 0.917 199 N HN 1.015 nan 8.380 nan 0.000 0.541 200 R N -0.061 120.407 120.500 -0.053 0.000 2.081 200 R HA -0.036 4.306 4.340 0.002 0.000 0.235 200 R C 1.153 177.401 176.300 -0.087 0.000 1.131 200 R CA 1.634 57.693 56.100 -0.068 0.000 0.960 200 R CB -0.226 30.050 30.300 -0.040 0.000 0.856 200 R HN 0.167 nan 8.270 nan 0.000 0.436 201 K N 0.807 121.173 120.400 -0.057 0.000 2.235 201 K HA 0.439 4.760 4.320 0.002 0.000 0.266 201 K C 0.201 176.775 176.600 -0.043 0.000 0.980 201 K CA 0.023 56.285 56.287 -0.042 0.000 0.849 201 K CB 1.483 33.983 32.500 0.001 0.000 1.098 201 K HN 0.680 nan 8.250 nan 0.000 0.445 202 S N 1.628 117.298 115.700 -0.051 0.000 2.700 202 S HA 0.052 4.523 4.470 0.002 0.000 0.250 202 S C 0.647 175.248 174.600 0.000 0.000 1.355 202 S CA 0.625 58.806 58.200 -0.032 0.000 0.970 202 S CB 0.382 63.571 63.200 -0.018 0.000 0.975 202 S HN 0.756 nan 8.310 nan 0.000 0.563 203 T N -0.199 114.361 114.554 0.010 0.000 2.918 203 T HA 0.427 4.778 4.350 0.002 0.000 0.286 203 T C -1.450 173.267 174.700 0.028 0.000 1.026 203 T CA -0.783 61.324 62.100 0.011 0.000 1.031 203 T CB 0.461 69.329 68.868 0.000 0.000 1.046 203 T HN 0.641 nan 8.240 nan 0.000 0.479 204 D N 2.875 123.284 120.400 0.015 0.000 2.487 204 D HA 0.249 4.891 4.640 0.002 0.000 0.243 204 D C 0.701 177.017 176.300 0.027 0.000 1.154 204 D CA 0.343 54.356 54.000 0.021 0.000 0.876 204 D CB 0.484 41.259 40.800 -0.041 0.000 1.161 204 D HN 0.616 nan 8.370 nan 0.000 0.478 205 S N 3.123 118.855 115.700 0.053 0.000 2.560 205 S HA 0.111 4.582 4.470 0.002 0.000 0.276 205 S C -2.192 172.424 174.600 0.027 0.000 1.350 205 S CA -1.266 56.960 58.200 0.043 0.000 1.024 205 S CB 0.261 63.492 63.200 0.051 0.000 0.864 205 S HN 0.278 nan 8.310 nan 0.000 0.536 206 P HA 0.127 nan 4.420 nan 0.000 0.276 206 P C 0.086 177.403 177.300 0.028 0.000 1.243 206 P CA -0.336 62.774 63.100 0.016 0.000 0.768 206 P CB 0.684 32.392 31.700 0.013 0.000 0.856 207 V N 4.356 124.285 119.914 0.025 0.000 2.617 207 V HA 0.015 4.137 4.120 0.002 0.000 0.304 207 V C 0.181 176.311 176.094 0.059 0.000 1.040 207 V CA 0.891 63.217 62.300 0.044 0.000 1.149 207 V CB -0.263 31.569 31.823 0.016 0.000 0.914 207 V HN 0.528 nan 8.190 nan 0.000 0.487 208 E N 5.496 125.763 120.200 0.112 0.000 2.383 208 E HA 0.719 5.070 4.350 0.002 0.000 0.275 208 E C -0.884 175.828 176.600 0.186 0.000 0.918 208 E CA -0.086 56.388 56.400 0.123 0.000 0.764 208 E CB 2.001 31.770 29.700 0.115 0.000 1.252 208 E HN 1.126 nan 8.360 nan 0.000 0.449 209 c N 0.000 118.671 118.600 0.119 0.000 2.653 209 c HA 0.000 4.571 4.570 0.002 0.000 0.325 209 c CA 0.000 56.402 56.329 0.121 0.000 1.963 209 c CB 0.000 42.479 42.510 -0.051 0.000 2.134 209 c HN 0.000 nan 8.230 nan 0.000 0.568