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 1qun_1_B DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPTGG cDVSARDVTV TLPDYPGSVP IPLTVYcAKS QNLGYYLSGT DATA SEQUENCE TADAGNSIFT NTASFSPAQG VGVQLTRNGT IIPANNTVSL GAVGTSAVSL DATA SEQUENCE GLTANYARTG GQVTAGNVQS IIGVTFVYQ 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.782 175.800 -0.030 0.000 0.967 1 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 A N 2.826 125.076 122.820 -0.950 0.000 2.599 2 A HA 0.893 5.214 4.320 0.002 0.000 0.290 2 A C -1.741 175.283 177.584 -0.934 0.000 1.101 2 A CA -0.547 51.130 52.037 -0.601 0.000 0.674 2 A CB 1.382 20.201 19.000 -0.301 0.000 1.277 2 A HN 1.152 nan 8.150 nan 0.000 0.419 3 c N 0.069 118.435 118.600 -0.390 0.000 3.288 3 c HA 0.907 5.478 4.570 0.002 0.000 0.318 3 c C -0.628 173.522 174.090 0.101 0.000 1.356 3 c CA -0.740 55.459 56.329 -0.216 0.000 1.359 3 c CB 2.118 44.583 42.510 -0.074 0.000 1.688 3 c HN 1.195 nan 8.230 nan 0.000 0.467 4 K N -0.352 120.139 120.400 0.151 0.000 2.533 4 K HA 0.755 5.076 4.320 0.002 0.000 0.284 4 K C -1.392 175.331 176.600 0.206 0.000 1.025 4 K CA -0.256 56.153 56.287 0.205 0.000 0.900 4 K CB 1.638 34.211 32.500 0.122 0.000 1.519 4 K HN 0.533 nan 8.250 nan 0.000 0.432 5 T N 0.085 114.760 114.554 0.203 0.000 2.925 5 T HA 0.427 4.778 4.350 0.002 0.000 0.285 5 T C 1.067 175.886 174.700 0.198 0.000 1.021 5 T CA 0.040 62.247 62.100 0.177 0.000 1.042 5 T CB 1.475 70.456 68.868 0.188 0.000 1.037 5 T HN 0.652 nan 8.240 nan 0.000 0.481 6 A N 2.679 125.655 122.820 0.260 0.000 2.084 6 A HA -0.108 4.213 4.320 0.002 0.000 0.221 6 A C 1.722 179.364 177.584 0.098 0.000 1.161 6 A CA 1.426 53.565 52.037 0.169 0.000 0.653 6 A CB -0.396 18.743 19.000 0.232 0.000 0.802 6 A HN 0.711 nan 8.150 nan 0.000 0.457 7 N N -0.205 118.565 118.700 0.116 0.000 2.421 7 N HA 0.176 4.917 4.740 0.002 0.000 0.201 7 N C 1.096 176.658 175.510 0.086 0.000 1.198 7 N CA 0.848 53.961 53.050 0.105 0.000 0.838 7 N CB -0.250 38.331 38.487 0.156 0.000 1.011 7 N HN 0.571 nan 8.380 nan 0.000 0.463 8 G N 0.333 109.176 108.800 0.071 0.000 2.296 8 G HA2 -0.294 3.667 3.960 0.002 0.000 0.282 8 G HA3 -0.294 3.667 3.960 0.002 0.000 0.282 8 G C -0.027 174.916 174.900 0.071 0.000 1.014 8 G CA 0.797 45.930 45.100 0.056 0.000 0.812 8 G HN 0.314 nan 8.290 nan 0.000 0.508 9 T N 0.813 115.428 114.554 0.103 0.000 2.733 9 T HA 0.674 5.025 4.350 0.002 0.000 0.294 9 T C 0.572 175.354 174.700 0.137 0.000 0.956 9 T CA 0.381 62.545 62.100 0.107 0.000 0.987 9 T CB 1.656 70.599 68.868 0.125 0.000 0.920 9 T HN 1.091 nan 8.240 nan 0.000 0.470 10 A N 3.791 126.668 122.820 0.096 0.000 2.281 10 A HA 0.880 5.201 4.320 0.002 0.000 0.329 10 A C -0.377 177.235 177.584 0.046 0.000 1.122 10 A CA -0.845 51.247 52.037 0.093 0.000 0.850 10 A CB 0.611 19.642 19.000 0.051 0.000 1.207 10 A HN 0.860 nan 8.150 nan 0.000 0.495 11 I N 2.184 122.786 120.570 0.053 0.000 2.497 11 I HA 0.315 4.486 4.170 0.002 0.000 0.284 11 I C -2.360 173.780 176.117 0.038 0.000 1.060 11 I CA -1.799 59.483 61.300 -0.030 0.000 1.071 11 I CB 2.359 40.308 38.000 -0.085 0.000 1.216 11 I HN 0.528 nan 8.210 nan 0.000 0.442 12 P HA 0.329 nan 4.420 nan 0.000 0.279 12 P C 1.209 178.463 177.300 -0.076 0.000 1.282 12 P CA -0.331 62.737 63.100 -0.054 0.000 0.788 12 P CB 1.670 33.319 31.700 -0.086 0.000 1.139 13 I N 0.211 120.753 120.570 -0.046 0.000 2.103 13 I HA -0.300 3.871 4.170 0.002 0.000 0.241 13 I C 2.335 178.254 176.117 -0.330 0.000 1.036 13 I CA 2.607 63.880 61.300 -0.044 0.000 1.300 13 I CB -1.170 36.832 38.000 0.003 0.000 1.010 13 I HN 0.527 nan 8.210 nan 0.000 0.406 14 G N -0.176 108.324 108.800 -0.500 0.000 2.990 14 G HA2 0.353 4.314 3.960 0.002 0.000 0.206 14 G HA3 0.353 4.314 3.960 0.002 0.000 0.206 14 G C 0.706 174.932 174.900 -1.123 0.000 1.169 14 G CA 0.516 44.968 45.100 -1.080 0.000 0.819 14 G HN 0.815 nan 8.290 nan 0.000 0.517 15 G N -1.962 106.183 108.800 -1.092 0.000 2.685 15 G HA2 0.465 4.426 3.960 0.002 0.000 0.387 15 G HA3 0.465 4.426 3.960 0.002 0.000 0.387 15 G C 0.336 174.656 174.900 -0.967 0.000 1.324 15 G CA 0.014 44.156 45.100 -1.596 0.000 0.878 15 G HN 2.077 nan 8.290 nan 0.000 0.527 16 G N -1.930 106.425 108.800 -0.743 0.000 2.250 16 G HA2 0.614 4.575 3.960 0.002 0.000 0.252 16 G HA3 0.614 4.575 3.960 0.002 0.000 0.252 16 G C -0.025 174.613 174.900 -0.437 0.000 1.325 16 G CA 1.093 45.912 45.100 -0.468 0.000 1.091 16 G HN 2.948 nan 8.290 nan 0.000 0.476 17 S N -0.859 114.631 115.700 -0.350 0.000 2.618 17 S HA 1.060 5.530 4.470 0.002 0.000 0.277 17 S C -0.385 174.033 174.600 -0.302 0.000 1.138 17 S CA 0.683 58.673 58.200 -0.350 0.000 0.844 17 S CB 1.710 64.782 63.200 -0.214 0.000 1.127 17 S HN 2.692 nan 8.310 nan 0.000 0.474 18 A N 1.504 124.158 122.820 -0.276 0.000 2.608 18 A HA 0.742 5.063 4.320 0.002 0.000 0.292 18 A C -1.694 175.920 177.584 0.051 0.000 1.066 18 A CA -0.943 51.045 52.037 -0.082 0.000 0.676 18 A CB 0.941 19.936 19.000 -0.009 0.000 1.277 18 A HN 0.723 nan 8.150 nan 0.000 0.413 19 N N -0.264 118.455 118.700 0.033 0.000 2.473 19 N HA 0.616 5.357 4.740 0.002 0.000 0.291 19 N C -0.990 174.384 175.510 -0.227 0.000 1.083 19 N CA -0.179 52.827 53.050 -0.073 0.000 0.951 19 N CB 1.714 40.060 38.487 -0.236 0.000 1.164 19 N HN 0.437 nan 8.380 nan 0.000 0.480 20 V N 2.580 122.354 119.914 -0.233 0.000 2.588 20 V HA 0.346 4.467 4.120 0.002 0.000 0.304 20 V C -1.100 174.786 176.094 -0.347 0.000 1.042 20 V CA -0.776 61.368 62.300 -0.261 0.000 0.877 20 V CB 0.971 32.783 31.823 -0.018 0.000 0.996 20 V HN 0.511 nan 8.190 nan 0.000 0.425 21 Y N 3.996 124.384 120.300 0.147 0.000 2.504 21 Y HA 0.563 5.114 4.550 0.002 0.000 0.339 21 Y C 0.329 176.277 175.900 0.080 0.000 0.974 21 Y CA -1.009 57.163 58.100 0.120 0.000 1.232 21 Y CB 1.438 39.943 38.460 0.076 0.000 1.108 21 Y HN 0.544 nan 8.280 nan 0.000 0.509 22 V N 0.223 120.242 119.914 0.176 0.000 2.483 22 V HA 0.521 4.642 4.120 0.002 0.000 0.295 22 V C -0.465 175.679 176.094 0.084 0.000 1.035 22 V CA -1.035 61.322 62.300 0.095 0.000 0.896 22 V CB 1.703 33.544 31.823 0.030 0.000 0.986 22 V HN 0.608 nan 8.190 nan 0.000 0.447 23 N N 4.626 123.361 118.700 0.057 0.000 2.422 23 N HA 0.562 5.303 4.740 0.002 0.000 0.266 23 N C -0.613 174.910 175.510 0.020 0.000 1.007 23 N CA -0.178 52.899 53.050 0.045 0.000 0.941 23 N CB 1.776 40.287 38.487 0.040 0.000 1.115 23 N HN 0.705 nan 8.380 nan 0.000 0.492 24 L N 0.751 121.985 121.223 0.018 0.000 2.365 24 L HA 0.588 4.929 4.340 0.002 0.000 0.267 24 L C 0.866 177.738 176.870 0.004 0.000 1.033 24 L CA -1.304 53.534 54.840 -0.004 0.000 0.802 24 L CB 0.693 42.746 42.059 -0.009 0.000 1.267 24 L HN 0.382 nan 8.230 nan 0.000 0.457 25 A N 1.644 124.463 122.820 -0.002 0.000 2.545 25 A HA 0.183 4.504 4.320 0.002 0.000 0.253 25 A C -1.584 176.019 177.584 0.031 0.000 1.074 25 A CA -0.764 51.281 52.037 0.013 0.000 0.760 25 A CB -0.400 18.609 19.000 0.016 0.000 1.005 25 A HN 0.577 nan 8.150 nan 0.000 0.506 26 P HA 0.028 nan 4.420 nan 0.000 0.225 26 P C -0.055 177.274 177.300 0.047 0.000 1.156 26 P CA 0.802 63.926 63.100 0.039 0.000 0.787 26 P CB 0.148 31.866 31.700 0.031 0.000 0.802 27 V N 0.636 120.578 119.914 0.046 0.000 2.524 27 V HA 0.271 4.392 4.120 0.002 0.000 0.297 27 V C -0.479 175.647 176.094 0.054 0.000 1.035 27 V CA -0.705 61.623 62.300 0.047 0.000 0.867 27 V CB 2.798 34.639 31.823 0.031 0.000 1.004 27 V HN -0.316 nan 8.190 nan 0.000 0.426 28 V N 4.624 124.581 119.914 0.071 0.000 2.525 28 V HA 0.473 4.594 4.120 0.002 0.000 0.299 28 V C -0.108 176.011 176.094 0.041 0.000 1.034 28 V CA -0.936 61.410 62.300 0.078 0.000 0.863 28 V CB 2.012 33.928 31.823 0.154 0.000 0.999 28 V HN 0.817 nan 8.190 nan 0.000 0.423 29 N N 2.324 121.037 118.700 0.022 0.000 2.482 29 N HA 0.197 4.938 4.740 0.002 0.000 0.260 29 N C 1.388 176.888 175.510 -0.017 0.000 1.236 29 N CA -0.209 52.838 53.050 -0.005 0.000 0.938 29 N CB 1.981 40.464 38.487 -0.007 0.000 1.128 29 N HN 0.373 nan 8.380 nan 0.000 0.448 30 V N 1.704 121.594 119.914 -0.042 0.000 2.277 30 V HA -0.278 3.843 4.120 0.002 0.000 0.253 30 V C 2.152 178.229 176.094 -0.029 0.000 1.067 30 V CA 2.487 64.753 62.300 -0.056 0.000 1.047 30 V CB -0.996 30.794 31.823 -0.054 0.000 0.649 30 V HN 0.905 nan 8.190 nan 0.000 0.447 31 G N -1.003 107.788 108.800 -0.014 0.000 2.572 31 G HA2 -0.056 3.905 3.960 0.002 0.000 0.216 31 G HA3 -0.056 3.905 3.960 0.002 0.000 0.216 31 G C 0.716 175.630 174.900 0.023 0.000 1.133 31 G CA -0.063 45.038 45.100 0.002 0.000 0.791 31 G HN 0.600 nan 8.290 nan 0.000 0.538 32 Q N -0.042 119.777 119.800 0.032 0.000 2.318 32 Q HA 0.254 4.595 4.340 0.002 0.000 0.222 32 Q C -0.690 175.365 176.000 0.091 0.000 1.003 32 Q CA -0.277 55.559 55.803 0.054 0.000 0.936 32 Q CB 0.784 29.550 28.738 0.047 0.000 1.204 32 Q HN 0.224 nan 8.270 nan 0.000 0.524 33 N N 0.614 119.373 118.700 0.099 0.000 2.421 33 N HA 0.296 5.037 4.740 0.002 0.000 0.285 33 N C -1.331 174.231 175.510 0.086 0.000 1.027 33 N CA -0.494 52.631 53.050 0.124 0.000 0.918 33 N CB 0.908 39.491 38.487 0.160 0.000 1.152 33 N HN 0.263 nan 8.380 nan 0.000 0.485 34 L N 4.167 125.444 121.223 0.090 0.000 2.259 34 L HA 0.373 4.714 4.340 0.002 0.000 0.288 34 L C -1.113 175.679 176.870 -0.129 0.000 1.051 34 L CA -0.441 54.405 54.840 0.011 0.000 0.824 34 L CB 0.742 42.825 42.059 0.041 0.000 1.206 34 L HN 0.190 nan 8.230 nan 0.000 0.429 35 V N 6.008 125.807 119.914 -0.192 0.000 2.407 35 V HA 0.414 4.535 4.120 0.002 0.000 0.278 35 V C -0.094 175.807 176.094 -0.322 0.000 1.037 35 V CA -0.604 61.458 62.300 -0.397 0.000 0.900 35 V CB 1.476 33.073 31.823 -0.378 0.000 0.983 35 V HN 0.510 nan 8.190 nan 0.000 0.459 36 V N 3.671 123.371 119.914 -0.356 0.000 2.304 36 V HA 0.312 4.433 4.120 0.002 0.000 0.278 36 V C -0.234 175.700 176.094 -0.266 0.000 1.018 36 V CA -0.526 61.623 62.300 -0.252 0.000 0.814 36 V CB 1.391 33.077 31.823 -0.229 0.000 1.021 36 V HN 0.851 nan 8.190 nan 0.000 0.440 37 D N 4.210 124.481 120.400 -0.215 0.000 2.393 37 D HA 0.290 4.931 4.640 0.002 0.000 0.232 37 D C 0.671 176.868 176.300 -0.171 0.000 1.192 37 D CA -0.061 53.822 54.000 -0.196 0.000 0.882 37 D CB 1.353 42.065 40.800 -0.146 0.000 1.038 37 D HN 0.437 nan 8.370 nan 0.000 0.499 38 L N 2.461 123.567 121.223 -0.195 0.000 2.591 38 L HA 0.001 4.342 4.340 0.002 0.000 0.228 38 L C 2.180 178.915 176.870 -0.225 0.000 1.133 38 L CA 0.208 54.938 54.840 -0.184 0.000 0.880 38 L CB -0.052 41.909 42.059 -0.163 0.000 1.033 38 L HN 0.333 nan 8.230 nan 0.000 0.450 39 S N -2.728 112.834 115.700 -0.230 0.000 2.607 39 S HA -0.075 4.396 4.470 0.002 0.000 0.224 39 S C 1.614 175.999 174.600 -0.358 0.000 0.969 39 S CA 0.881 58.916 58.200 -0.275 0.000 0.927 39 S CB -0.198 62.889 63.200 -0.188 0.000 0.772 39 S HN 0.273 nan 8.310 nan 0.000 0.533 40 T N 1.615 116.023 114.554 -0.243 0.000 3.069 40 T HA 0.222 4.573 4.350 0.002 0.000 0.252 40 T C 1.329 176.028 174.700 -0.001 0.000 1.053 40 T CA 0.101 62.156 62.100 -0.074 0.000 0.964 40 T CB 0.087 68.945 68.868 -0.016 0.000 1.005 40 T HN 0.638 nan 8.240 nan 0.000 0.532 41 Q N -0.273 119.421 119.800 -0.176 0.000 2.179 41 Q HA 0.345 4.686 4.340 0.002 0.000 0.244 41 Q C 0.136 176.044 176.000 -0.155 0.000 0.808 41 Q CA 0.072 55.877 55.803 0.003 0.000 0.955 41 Q CB 1.348 30.090 28.738 0.008 0.000 1.141 41 Q HN 0.404 nan 8.270 nan 0.000 0.485 42 I N 1.291 121.541 120.570 -0.532 0.000 2.418 42 I HA 0.460 4.631 4.170 0.002 0.000 0.287 42 I C -1.252 174.506 176.117 -0.599 0.000 1.008 42 I CA -0.768 60.204 61.300 -0.547 0.000 1.104 42 I CB 1.144 38.716 38.000 -0.712 0.000 1.264 42 I HN -0.147 nan 8.210 nan 0.000 0.438 43 F N 4.651 124.499 119.950 -0.170 0.000 2.547 43 F HA 0.586 5.114 4.527 0.002 0.000 0.316 43 F C -0.040 175.686 175.800 -0.124 0.000 1.121 43 F CA -0.503 57.466 58.000 -0.053 0.000 0.911 43 F CB 1.801 40.793 39.000 -0.014 0.000 1.179 43 F HN 0.375 nan 8.300 nan 0.000 0.443 44 c N 1.743 120.389 118.600 0.078 0.000 2.913 44 c HA 0.742 5.313 4.570 0.002 0.000 0.322 44 c C -0.742 173.298 174.090 -0.083 0.000 1.292 44 c CA -0.752 55.404 56.329 -0.288 0.000 1.649 44 c CB 2.166 44.228 42.510 -0.747 0.000 2.139 44 c HN 0.952 nan 8.230 nan 0.000 0.475 45 H N 0.384 119.252 119.070 -0.337 0.000 3.016 45 H HA 0.526 5.083 4.556 0.002 0.000 0.362 45 H C -1.625 173.608 175.328 -0.157 0.000 1.233 45 H CA -0.383 55.607 56.048 -0.096 0.000 1.124 45 H CB 1.450 31.169 29.762 -0.072 0.000 1.850 45 H HN 0.635 nan 8.280 nan 0.000 0.549 46 N N 0.742 119.627 118.700 0.307 0.000 2.473 46 N HA 0.059 4.800 4.740 0.002 0.000 0.291 46 N C -0.205 175.447 175.510 0.236 0.000 1.083 46 N CA -0.223 53.017 53.050 0.315 0.000 0.951 46 N CB 1.465 40.147 38.487 0.326 0.000 1.164 46 N HN 0.633 nan 8.380 nan 0.000 0.480 47 D N 1.508 121.993 120.400 0.141 0.000 2.346 47 D HA -0.003 4.638 4.640 0.002 0.000 0.206 47 D C -0.353 175.597 176.300 -0.583 0.000 1.001 47 D CA 1.029 54.934 54.000 -0.159 0.000 0.871 47 D CB 0.449 41.133 40.800 -0.193 0.000 0.943 47 D HN 0.571 nan 8.370 nan 0.000 0.518 48 Y N -0.294 120.046 120.300 0.067 0.000 2.558 48 Y HA 0.187 4.738 4.550 0.002 0.000 0.316 48 Y C -1.823 174.085 175.900 0.014 0.000 0.967 48 Y CA -1.276 56.834 58.100 0.015 0.000 1.126 48 Y CB 1.584 40.024 38.460 -0.033 0.000 1.155 48 Y HN -0.102 nan 8.280 nan 0.000 0.628 49 P HA -0.136 nan 4.420 nan 0.000 0.221 49 P C 0.552 177.896 177.300 0.074 0.000 1.150 49 P CA 1.376 64.529 63.100 0.088 0.000 0.800 49 P CB 0.485 32.226 31.700 0.068 0.000 0.787 50 E N -0.253 119.992 120.200 0.075 0.000 2.333 50 E HA -0.088 4.263 4.350 0.002 0.000 0.198 50 E C 1.509 178.144 176.600 0.057 0.000 1.007 50 E CA 1.749 58.186 56.400 0.061 0.000 0.845 50 E CB -1.001 28.735 29.700 0.059 0.000 0.766 50 E HN 0.448 nan 8.360 nan 0.000 0.507 51 T N -2.253 112.336 114.554 0.059 0.000 3.115 51 T HA 0.272 4.623 4.350 0.002 0.000 0.256 51 T C 0.708 175.427 174.700 0.030 0.000 0.970 51 T CA -0.345 61.775 62.100 0.033 0.000 1.010 51 T CB 0.390 69.245 68.868 -0.021 0.000 1.151 51 T HN -0.096 nan 8.240 nan 0.000 0.479 52 I N 2.461 123.043 120.570 0.019 0.000 2.437 52 I HA 0.499 4.670 4.170 0.002 0.000 0.298 52 I C -0.484 175.641 176.117 0.013 0.000 0.984 52 I CA -0.418 60.889 61.300 0.012 0.000 1.214 52 I CB 1.391 39.385 38.000 -0.010 0.000 1.365 52 I HN 0.064 nan 8.210 nan 0.000 0.469 53 T N 4.003 118.526 114.554 -0.050 0.000 2.797 53 T HA 0.315 4.666 4.350 0.002 0.000 0.279 53 T C -0.501 173.995 174.700 -0.340 0.000 0.991 53 T CA -0.490 61.517 62.100 -0.154 0.000 0.979 53 T CB 1.367 70.130 68.868 -0.176 0.000 0.943 53 T HN 0.395 nan 8.240 nan 0.000 0.444 54 D N 1.789 122.040 120.400 -0.248 0.000 2.163 54 D HA 0.335 4.976 4.640 0.002 0.000 0.248 54 D C -0.814 175.277 176.300 -0.348 0.000 1.035 54 D CA -0.087 53.738 54.000 -0.291 0.000 0.872 54 D CB 1.202 41.953 40.800 -0.083 0.000 1.183 54 D HN 0.506 nan 8.370 nan 0.000 0.445 55 Y N 0.301 120.587 120.300 -0.022 0.000 2.328 55 Y HA 0.461 5.012 4.550 0.002 0.000 0.333 55 Y C -0.088 175.802 175.900 -0.017 0.000 0.958 55 Y CA -0.964 57.153 58.100 0.028 0.000 1.167 55 Y CB 1.754 40.232 38.460 0.031 0.000 1.151 55 Y HN -0.047 nan 8.280 nan 0.000 0.470 56 V N 3.125 123.211 119.914 0.287 0.000 2.588 56 V HA 0.519 4.640 4.120 0.002 0.000 0.304 56 V C -0.221 176.122 176.094 0.415 0.000 1.042 56 V CA -0.510 61.934 62.300 0.240 0.000 0.877 56 V CB 2.184 34.134 31.823 0.211 0.000 0.996 56 V HN 0.799 nan 8.190 nan 0.000 0.425 57 T N 4.238 118.976 114.554 0.307 0.000 2.916 57 T HA 0.509 4.860 4.350 0.002 0.000 0.292 57 T C -0.915 173.872 174.700 0.146 0.000 1.055 57 T CA -0.434 61.791 62.100 0.209 0.000 1.009 57 T CB 1.623 70.563 68.868 0.120 0.000 1.118 57 T HN 0.442 nan 8.240 nan 0.000 0.497 58 L N 3.707 124.746 121.223 -0.306 0.000 2.356 58 L HA 0.346 4.687 4.340 0.002 0.000 0.282 58 L C 1.435 178.267 176.870 -0.063 0.000 1.132 58 L CA 0.010 54.699 54.840 -0.253 0.000 0.923 58 L CB 0.475 42.130 42.059 -0.674 0.000 1.278 58 L HN 0.732 nan 8.230 nan 0.000 0.436 59 Q N 3.861 123.714 119.800 0.088 0.000 2.079 59 Q HA -0.062 4.279 4.340 0.002 0.000 0.200 59 Q C 0.454 176.474 176.000 0.033 0.000 0.974 59 Q CA 1.541 57.373 55.803 0.050 0.000 0.840 59 Q CB 0.228 29.014 28.738 0.079 0.000 0.898 59 Q HN 0.658 nan 8.270 nan 0.000 0.430 60 R N -1.714 118.835 120.500 0.082 0.000 2.663 60 R HA 0.609 4.950 4.340 0.002 0.000 0.267 60 R C -1.627 174.766 176.300 0.156 0.000 1.038 60 R CA -0.041 56.108 56.100 0.081 0.000 0.886 60 R CB 1.691 32.034 30.300 0.072 0.000 1.249 60 R HN 0.193 nan 8.270 nan 0.000 0.463 61 G N 0.995 109.903 108.800 0.181 0.000 2.643 61 G HA2 0.573 4.534 3.960 0.002 0.000 0.305 61 G HA3 0.573 4.534 3.960 0.002 0.000 0.305 61 G C -1.422 173.556 174.900 0.129 0.000 1.387 61 G CA -0.466 44.852 45.100 0.364 0.000 0.982 61 G HN 0.459 nan 8.290 nan 0.000 0.501 62 S N -0.494 115.260 115.700 0.091 0.000 2.542 62 S HA 0.836 5.307 4.470 0.002 0.000 0.293 62 S C -0.046 174.493 174.600 -0.101 0.000 1.089 62 S CA -0.469 57.628 58.200 -0.171 0.000 0.961 62 S CB 1.956 65.110 63.200 -0.076 0.000 1.062 62 S HN 1.215 nan 8.310 nan 0.000 0.483 63 A N 1.902 124.459 122.820 -0.438 0.000 2.337 63 A HA 0.861 5.182 4.320 0.002 0.000 0.329 63 A C -1.583 175.736 177.584 -0.441 0.000 1.146 63 A CA -0.462 51.453 52.037 -0.203 0.000 0.800 63 A CB 0.505 19.337 19.000 -0.281 0.000 1.220 63 A HN 0.736 nan 8.150 nan 0.000 0.472 64 Y N 0.353 120.661 120.300 0.013 0.000 2.633 64 Y HA 0.592 5.143 4.550 0.002 0.000 0.339 64 Y C 1.326 177.236 175.900 0.017 0.000 1.045 64 Y CA 0.245 58.345 58.100 -0.001 0.000 1.098 64 Y CB 1.517 39.962 38.460 -0.025 0.000 1.296 64 Y HN 1.360 nan 8.280 nan 0.000 0.494 65 G N 0.905 109.816 108.800 0.185 0.000 2.652 65 G HA2 -0.359 3.602 3.960 0.002 0.000 0.318 65 G HA3 -0.359 3.602 3.960 0.002 0.000 0.318 65 G C 1.353 176.325 174.900 0.120 0.000 1.295 65 G CA 0.697 45.876 45.100 0.131 0.000 0.999 65 G HN 1.388 nan 8.290 nan 0.000 0.548 66 G N -1.054 107.828 108.800 0.136 0.000 2.470 66 G HA2 0.100 4.061 3.960 0.002 0.000 0.220 66 G HA3 0.100 4.061 3.960 0.002 0.000 0.220 66 G C 1.766 176.830 174.900 0.274 0.000 1.121 66 G CA 1.946 47.160 45.100 0.189 0.000 0.766 66 G HN 1.114 nan 8.290 nan 0.000 0.553 67 V N 0.200 120.217 119.914 0.171 0.000 2.667 67 V HA -0.049 4.072 4.120 0.002 0.000 0.252 67 V C 2.514 178.727 176.094 0.199 0.000 1.065 67 V CA 1.358 63.750 62.300 0.154 0.000 1.083 67 V CB -0.010 31.828 31.823 0.025 0.000 0.692 67 V HN 0.367 nan 8.190 nan 0.000 0.468 68 L N 0.419 121.708 121.223 0.110 0.000 2.202 68 L HA 0.016 4.357 4.340 0.002 0.000 0.205 68 L C 2.511 179.412 176.870 0.052 0.000 1.083 68 L CA 2.120 56.974 54.840 0.024 0.000 0.790 68 L CB -0.272 41.751 42.059 -0.060 0.000 0.942 68 L HN 0.408 nan 8.230 nan 0.000 0.452 69 S N -1.510 114.240 115.700 0.084 0.000 2.439 69 S HA 0.049 4.520 4.470 0.002 0.000 0.224 69 S C 1.314 175.955 174.600 0.068 0.000 1.029 69 S CA 0.506 58.744 58.200 0.063 0.000 0.946 69 S CB -0.305 62.928 63.200 0.055 0.000 0.797 69 S HN 0.524 nan 8.310 nan 0.000 0.504 70 N N 0.089 118.869 118.700 0.132 0.000 2.187 70 N HA 0.387 5.128 4.740 0.002 0.000 0.212 70 N C -1.251 174.146 175.510 -0.189 0.000 1.152 70 N CA 0.056 53.088 53.050 -0.029 0.000 0.872 70 N CB 0.534 38.943 38.487 -0.129 0.000 1.025 70 N HN 0.369 nan 8.380 nan 0.000 0.514 71 F N 0.019 119.992 119.950 0.039 0.000 2.599 71 F HA 0.453 4.981 4.527 0.002 0.000 0.311 71 F C 0.372 176.208 175.800 0.059 0.000 1.076 71 F CA -1.003 57.030 58.000 0.055 0.000 0.937 71 F CB 1.922 40.967 39.000 0.075 0.000 1.282 71 F HN -0.269 nan 8.300 nan 0.000 0.460 72 S N 0.779 116.641 115.700 0.270 0.000 2.634 72 S HA 1.008 5.479 4.470 0.002 0.000 0.296 72 S C -0.568 174.170 174.600 0.231 0.000 1.104 72 S CA 0.075 58.387 58.200 0.187 0.000 0.920 72 S CB 2.136 65.399 63.200 0.105 0.000 1.111 72 S HN 1.544 nan 8.310 nan 0.000 0.493 73 G N 0.633 109.559 108.800 0.210 0.000 2.345 73 G HA2 0.453 4.414 3.960 0.002 0.000 0.285 73 G HA3 0.453 4.414 3.960 0.002 0.000 0.285 73 G C -0.649 174.397 174.900 0.243 0.000 1.297 73 G CA 0.005 45.236 45.100 0.218 0.000 0.875 73 G HN 1.632 nan 8.290 nan 0.000 0.506 74 T N -2.979 111.708 114.554 0.223 0.000 2.888 74 T HA 0.797 5.148 4.350 0.002 0.000 0.288 74 T C -1.053 173.753 174.700 0.177 0.000 1.063 74 T CA -0.491 61.733 62.100 0.206 0.000 1.010 74 T CB 1.901 70.826 68.868 0.095 0.000 1.214 74 T HN 1.831 nan 8.240 nan 0.000 0.533 75 V N 0.682 120.700 119.914 0.174 0.000 2.487 75 V HA 0.634 4.755 4.120 0.002 0.000 0.298 75 V C -0.630 175.569 176.094 0.174 0.000 1.028 75 V CA -0.911 61.448 62.300 0.099 0.000 0.860 75 V CB 1.421 33.258 31.823 0.023 0.000 0.991 75 V HN 1.031 nan 8.190 nan 0.000 0.427 76 K N 5.818 126.317 120.400 0.165 0.000 2.234 76 K HA 0.358 4.679 4.320 0.002 0.000 0.277 76 K C -1.866 174.839 176.600 0.175 0.000 1.038 76 K CA -0.576 55.787 56.287 0.127 0.000 0.888 76 K CB 0.900 33.442 32.500 0.071 0.000 1.091 76 K HN 0.722 nan 8.250 nan 0.000 0.467 77 Y N 3.485 123.838 120.300 0.089 0.000 2.328 77 Y HA 0.144 4.695 4.550 0.002 0.000 0.333 77 Y C -0.068 175.854 175.900 0.038 0.000 0.958 77 Y CA -0.587 57.517 58.100 0.008 0.000 1.167 77 Y CB 1.224 39.711 38.460 0.046 0.000 1.151 77 Y HN 0.833 nan 8.280 nan 0.000 0.470 78 S N 4.397 119.842 115.700 -0.424 0.000 3.550 78 S HA -0.185 4.286 4.470 0.002 0.000 0.372 78 S C 1.153 175.656 174.600 -0.161 0.000 0.966 78 S CA 1.844 59.815 58.200 -0.383 0.000 1.229 78 S CB -1.589 61.200 63.200 -0.685 0.000 0.917 78 S HN 2.252 nan 8.310 nan 0.000 0.496 79 G N -0.730 108.012 108.800 -0.097 0.000 2.225 79 G HA2 -0.253 3.708 3.960 0.002 0.000 0.254 79 G HA3 -0.253 3.708 3.960 0.002 0.000 0.254 79 G C 0.089 174.945 174.900 -0.074 0.000 0.988 79 G CA 0.377 45.431 45.100 -0.076 0.000 0.625 79 G HN 1.542 nan 8.290 nan 0.000 0.527 80 S N -0.180 115.497 115.700 -0.039 0.000 2.532 80 S HA 0.766 5.237 4.470 0.002 0.000 0.301 80 S C -0.211 174.229 174.600 -0.268 0.000 1.083 80 S CA -0.231 57.870 58.200 -0.164 0.000 1.025 80 S CB 2.064 65.179 63.200 -0.142 0.000 1.056 80 S HN 0.480 nan 8.310 nan 0.000 0.494 81 S N 1.627 117.034 115.700 -0.488 0.000 2.449 81 S HA 0.654 5.125 4.470 0.002 0.000 0.310 81 S C -1.346 172.842 174.600 -0.686 0.000 1.096 81 S CA -0.496 57.465 58.200 -0.398 0.000 1.095 81 S CB 0.265 63.302 63.200 -0.271 0.000 1.007 81 S HN 0.567 nan 8.310 nan 0.000 0.474 82 Y N 1.482 121.805 120.300 0.039 0.000 2.630 82 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 82 Y C -2.457 173.490 175.900 0.079 0.000 1.051 82 Y CA -2.765 55.367 58.100 0.053 0.000 1.121 82 Y CB 0.423 38.920 38.460 0.062 0.000 1.299 82 Y HN 0.403 nan 8.280 nan 0.000 0.498 83 P HA 0.068 nan 4.420 nan 0.000 0.268 83 P C -1.208 176.246 177.300 0.255 0.000 1.205 83 P CA 0.257 63.464 63.100 0.178 0.000 0.771 83 P CB 0.397 32.165 31.700 0.115 0.000 0.858 84 F N 3.859 123.852 119.950 0.071 0.000 2.547 84 F HA 0.518 5.046 4.527 0.002 0.000 0.316 84 F C -2.492 173.328 175.800 0.034 0.000 1.121 84 F CA -2.928 55.103 58.000 0.052 0.000 0.911 84 F CB 1.133 40.168 39.000 0.058 0.000 1.179 84 F HN 0.231 nan 8.300 nan 0.000 0.443 85 P HA 0.054 nan 4.420 nan 0.000 0.267 85 P C -0.693 176.455 177.300 -0.254 0.000 1.195 85 P CA 0.183 62.780 63.100 -0.839 0.000 0.773 85 P CB 0.340 31.718 31.700 -0.537 0.000 0.837 86 T N -2.522 111.979 114.554 -0.089 0.000 2.913 86 T HA 0.317 4.668 4.350 0.002 0.000 0.287 86 T C 1.019 175.718 174.700 -0.002 0.000 1.008 86 T CA -0.145 61.982 62.100 0.046 0.000 1.067 86 T CB 0.564 69.483 68.868 0.085 0.000 0.996 86 T HN 0.486 nan 8.240 nan 0.000 0.513 87 T N -1.962 112.609 114.554 0.027 0.000 3.040 87 T HA 0.403 4.754 4.350 0.002 0.000 0.250 87 T C 0.646 175.347 174.700 0.001 0.000 1.058 87 T CA 0.109 62.214 62.100 0.009 0.000 0.988 87 T CB -0.396 68.486 68.868 0.023 0.000 0.993 87 T HN 1.143 nan 8.240 nan 0.000 0.519 88 S N -0.135 115.557 115.700 -0.014 0.000 2.645 88 S HA 0.333 4.804 4.470 0.002 0.000 0.268 88 S C -1.382 173.167 174.600 -0.084 0.000 1.110 88 S CA -1.238 56.942 58.200 -0.033 0.000 0.823 88 S CB 1.200 64.388 63.200 -0.019 0.000 1.091 88 S HN 0.357 nan 8.310 nan 0.000 0.466 89 E N 0.939 121.095 120.200 -0.074 0.000 2.366 89 E HA 0.310 4.661 4.350 0.002 0.000 0.266 89 E C 0.103 176.606 176.600 -0.162 0.000 1.015 89 E CA -0.024 56.319 56.400 -0.095 0.000 0.906 89 E CB 0.508 30.182 29.700 -0.044 0.000 0.979 89 E HN 0.556 nan 8.360 nan 0.000 0.443 90 T N 4.913 119.304 114.554 -0.271 0.000 2.734 90 T HA 0.142 4.493 4.350 0.002 0.000 0.314 90 T C -2.137 172.515 174.700 -0.079 0.000 1.057 90 T CA -1.203 60.696 62.100 -0.335 0.000 1.047 90 T CB 0.433 69.044 68.868 -0.429 0.000 0.991 90 T HN 0.510 nan 8.240 nan 0.000 0.540 91 P HA 0.270 nan 4.420 nan 0.000 0.271 91 P C -0.420 176.977 177.300 0.162 0.000 1.244 91 P CA -0.474 62.674 63.100 0.080 0.000 0.793 91 P CB 0.435 32.202 31.700 0.112 0.000 0.984 92 R N -0.040 120.534 120.500 0.123 0.000 2.641 92 R HA 0.434 4.775 4.340 0.002 0.000 0.269 92 R C -0.316 176.114 176.300 0.216 0.000 1.074 92 R CA -0.464 55.746 56.100 0.183 0.000 1.133 92 R CB -0.216 30.131 30.300 0.078 0.000 1.029 92 R HN 0.210 nan 8.270 nan 0.000 0.488 93 V N 2.425 122.516 119.914 0.294 0.000 2.769 93 V HA 0.440 4.561 4.120 0.002 0.000 0.312 93 V C -0.590 175.691 176.094 0.312 0.000 1.061 93 V CA -0.931 61.495 62.300 0.209 0.000 0.931 93 V CB 2.246 34.140 31.823 0.118 0.000 1.010 93 V HN 0.586 nan 8.190 nan 0.000 0.433 94 V N 1.956 121.992 119.914 0.203 0.000 2.439 94 V HA 0.606 4.727 4.120 0.002 0.000 0.282 94 V C -1.198 174.947 176.094 0.085 0.000 1.039 94 V CA -0.641 61.790 62.300 0.218 0.000 0.913 94 V CB 0.925 32.861 31.823 0.187 0.000 0.983 94 V HN 0.664 nan 8.190 nan 0.000 0.460 95 Y N 4.027 124.386 120.300 0.098 0.000 2.328 95 Y HA 0.474 5.025 4.550 0.002 0.000 0.333 95 Y C 0.875 176.838 175.900 0.105 0.000 0.958 95 Y CA -0.827 57.361 58.100 0.147 0.000 1.167 95 Y CB 1.889 40.526 38.460 0.295 0.000 1.151 95 Y HN 0.901 nan 8.280 nan 0.000 0.470 96 N N 0.738 119.545 118.700 0.178 0.000 2.536 96 N HA 0.268 5.009 4.740 0.002 0.000 0.286 96 N C -0.922 174.651 175.510 0.105 0.000 1.577 96 N CA -0.327 52.796 53.050 0.121 0.000 0.883 96 N CB 0.980 39.507 38.487 0.067 0.000 1.390 96 N HN 0.283 nan 8.380 nan 0.000 0.491 97 S N 0.027 115.816 115.700 0.149 0.000 2.541 97 S HA 0.362 4.833 4.470 0.002 0.000 0.271 97 S C 0.370 175.042 174.600 0.120 0.000 1.133 97 S CA -0.683 57.578 58.200 0.102 0.000 0.876 97 S CB 1.883 65.126 63.200 0.071 0.000 1.105 97 S HN 0.279 nan 8.310 nan 0.000 0.470 98 R N 0.906 121.421 120.500 0.026 0.000 2.276 98 R HA 0.088 4.429 4.340 0.002 0.000 0.203 98 R C 0.090 176.324 176.300 -0.110 0.000 1.017 98 R CA 0.585 56.634 56.100 -0.084 0.000 1.010 98 R CB -0.099 30.106 30.300 -0.158 0.000 0.900 98 R HN 0.516 nan 8.270 nan 0.000 0.469 99 T N 1.344 115.893 114.554 -0.010 0.000 2.856 99 T HA 0.077 4.428 4.350 0.002 0.000 0.292 99 T C -0.328 174.432 174.700 0.100 0.000 0.980 99 T CA -0.477 61.622 62.100 -0.002 0.000 1.091 99 T CB 1.324 70.194 68.868 0.003 0.000 0.936 99 T HN -0.011 nan 8.240 nan 0.000 0.503 100 D N 3.048 123.512 120.400 0.106 0.000 2.450 100 D HA 0.113 4.754 4.640 0.002 0.000 0.247 100 D C 0.272 176.711 176.300 0.233 0.000 1.162 100 D CA 0.504 54.623 54.000 0.199 0.000 0.879 100 D CB 0.734 41.610 40.800 0.126 0.000 1.163 100 D HN 0.452 nan 8.370 nan 0.000 0.472 101 K N 2.714 123.309 120.400 0.324 0.000 2.328 101 K HA 0.585 4.906 4.320 0.002 0.000 0.246 101 K C -2.925 173.906 176.600 0.385 0.000 0.955 101 K CA -1.821 54.650 56.287 0.307 0.000 0.817 101 K CB 2.002 34.611 32.500 0.182 0.000 1.208 101 K HN -0.056 nan 8.250 nan 0.000 0.432 102 P HA -0.042 nan 4.420 nan 0.000 0.268 102 P C -1.076 176.308 177.300 0.141 0.000 1.208 102 P CA -0.126 62.911 63.100 -0.105 0.000 0.777 102 P CB 0.161 31.780 31.700 -0.135 0.000 0.875 103 W N 4.748 125.956 121.300 -0.154 0.000 2.332 103 W HA 0.339 5.000 4.660 0.002 0.000 0.306 103 W C -2.749 173.760 176.519 -0.016 0.000 1.149 103 W CA -3.280 54.093 57.345 0.047 0.000 1.271 103 W CB 0.038 29.542 29.460 0.074 0.000 1.243 103 W HN 0.288 nan 8.180 nan 0.000 0.459 104 P HA 0.075 nan 4.420 nan 0.000 0.241 104 P C -0.548 176.606 177.300 -0.243 0.000 1.760 104 P CA 0.249 63.243 63.100 -0.177 0.000 1.081 104 P CB 0.414 31.992 31.700 -0.203 0.000 1.975 105 V N 2.170 121.859 119.914 -0.376 0.000 2.487 105 V HA 0.732 4.853 4.120 0.002 0.000 0.298 105 V C 0.055 175.989 176.094 -0.266 0.000 1.028 105 V CA -0.713 61.355 62.300 -0.387 0.000 0.860 105 V CB 1.915 33.181 31.823 -0.928 0.000 0.991 105 V HN 0.461 nan 8.190 nan 0.000 0.427 106 A N 5.206 127.934 122.820 -0.152 0.000 2.422 106 A HA 0.889 5.210 4.320 0.002 0.000 0.302 106 A C -1.657 175.817 177.584 -0.184 0.000 1.041 106 A CA -0.534 51.395 52.037 -0.179 0.000 0.708 106 A CB 1.499 20.415 19.000 -0.140 0.000 1.257 106 A HN 0.596 nan 8.150 nan 0.000 0.414 107 L N 1.768 122.780 121.223 -0.351 0.000 2.295 107 L HA 0.480 4.821 4.340 0.002 0.000 0.285 107 L C -1.148 175.482 176.870 -0.401 0.000 1.035 107 L CA -0.210 54.409 54.840 -0.369 0.000 0.806 107 L CB 0.622 42.387 42.059 -0.490 0.000 1.214 107 L HN 0.619 nan 8.230 nan 0.000 0.426 108 Y N 4.828 125.051 120.300 -0.128 0.000 2.478 108 Y HA 0.547 5.098 4.550 0.002 0.000 0.329 108 Y C -0.444 175.461 175.900 0.008 0.000 0.967 108 Y CA -0.395 57.676 58.100 -0.049 0.000 1.255 108 Y CB 0.895 39.339 38.460 -0.026 0.000 1.103 108 Y HN 0.327 nan 8.280 nan 0.000 0.497 109 L N 3.693 124.956 121.223 0.067 0.000 2.333 109 L HA 0.638 4.979 4.340 0.002 0.000 0.280 109 L C -0.344 176.744 176.870 0.363 0.000 1.004 109 L CA -0.759 54.193 54.840 0.187 0.000 0.820 109 L CB 1.897 43.947 42.059 -0.015 0.000 1.247 109 L HN 0.425 nan 8.230 nan 0.000 0.416 110 T N 1.649 116.420 114.554 0.363 0.000 2.758 110 T HA 0.405 4.756 4.350 0.002 0.000 0.285 110 T C -2.611 172.149 174.700 0.099 0.000 0.981 110 T CA -1.915 60.329 62.100 0.241 0.000 0.965 110 T CB 1.304 70.246 68.868 0.124 0.000 0.927 110 T HN 0.226 nan 8.240 nan 0.000 0.448 111 P HA 0.133 nan 4.420 nan 0.000 0.265 111 P C 0.417 177.560 177.300 -0.262 0.000 1.193 111 P CA -0.473 62.267 63.100 -0.600 0.000 0.765 111 P CB 0.286 31.690 31.700 -0.494 0.000 0.823 112 V N 0.657 120.424 119.914 -0.245 0.000 3.441 112 V HA 0.226 4.347 4.120 0.002 0.000 0.300 112 V C 1.629 177.657 176.094 -0.111 0.000 1.062 112 V CA 0.052 62.282 62.300 -0.117 0.000 1.064 112 V CB 0.063 31.838 31.823 -0.079 0.000 1.197 112 V HN 0.435 nan 8.190 nan 0.000 0.451 113 S N 0.289 115.952 115.700 -0.062 0.000 2.406 113 S HA -0.089 4.382 4.470 0.002 0.000 0.228 113 S C 1.892 176.470 174.600 -0.037 0.000 1.020 113 S CA 1.463 59.638 58.200 -0.041 0.000 0.965 113 S CB -0.524 62.672 63.200 -0.007 0.000 0.798 113 S HN 1.106 nan 8.310 nan 0.000 0.488 114 S N 1.124 116.801 115.700 -0.037 0.000 2.561 114 S HA 0.376 4.847 4.470 0.002 0.000 0.225 114 S C 0.703 175.276 174.600 -0.046 0.000 0.977 114 S CA 0.186 58.370 58.200 -0.027 0.000 0.926 114 S CB -0.293 62.897 63.200 -0.017 0.000 0.769 114 S HN 0.500 nan 8.310 nan 0.000 0.533 115 A N 1.016 123.783 122.820 -0.088 0.000 2.425 115 A HA 0.678 4.999 4.320 0.002 0.000 0.249 115 A C 0.611 178.153 177.584 -0.070 0.000 1.084 115 A CA 0.121 52.094 52.037 -0.105 0.000 0.781 115 A CB 0.074 18.935 19.000 -0.231 0.000 1.019 115 A HN 0.647 nan 8.150 nan 0.000 0.490 116 G N -0.678 108.100 108.800 -0.037 0.000 2.708 116 G HA2 0.665 4.626 3.960 0.002 0.000 0.289 116 G HA3 0.665 4.626 3.960 0.002 0.000 0.289 116 G C 0.472 175.374 174.900 0.002 0.000 1.416 116 G CA 0.207 45.297 45.100 -0.018 0.000 0.829 116 G HN 2.101 nan 8.290 nan 0.000 0.480 117 G N -1.001 107.806 108.800 0.011 0.000 2.685 117 G HA2 -0.179 3.782 3.960 0.002 0.000 0.329 117 G HA3 -0.179 3.782 3.960 0.002 0.000 0.329 117 G C 0.490 175.412 174.900 0.036 0.000 1.271 117 G CA 0.718 45.833 45.100 0.024 0.000 1.003 117 G HN 1.670 nan 8.290 nan 0.000 0.549 118 V N 1.854 121.796 119.914 0.047 0.000 2.381 118 V HA 0.457 4.578 4.120 0.002 0.000 0.257 118 V C 1.500 177.647 176.094 0.087 0.000 1.057 118 V CA 1.094 63.435 62.300 0.068 0.000 1.013 118 V CB 0.246 32.106 31.823 0.062 0.000 1.069 118 V HN 1.360 nan 8.190 nan 0.000 0.484 119 A N 5.708 128.603 122.820 0.125 0.000 2.147 119 A HA 0.462 4.783 4.320 0.002 0.000 0.211 119 A C 0.690 178.444 177.584 0.282 0.000 1.160 119 A CA 0.493 52.636 52.037 0.176 0.000 0.781 119 A CB 0.137 19.208 19.000 0.119 0.000 0.842 119 A HN 0.656 nan 8.150 nan 0.000 0.475 120 I N 0.497 121.200 120.570 0.223 0.000 2.512 120 I HA 0.227 4.398 4.170 0.002 0.000 0.287 120 I C -0.973 175.212 176.117 0.114 0.000 1.069 120 I CA -0.530 60.867 61.300 0.162 0.000 1.056 120 I CB 2.308 40.368 38.000 0.100 0.000 1.229 120 I HN -0.002 nan 8.210 nan 0.000 0.429 121 K N 4.545 125.006 120.400 0.101 0.000 2.174 121 K HA 0.680 5.001 4.320 0.002 0.000 0.275 121 K C 0.146 176.800 176.600 0.089 0.000 1.015 121 K CA -0.601 55.739 56.287 0.087 0.000 0.933 121 K CB 1.204 33.753 32.500 0.081 0.000 1.025 121 K HN 0.662 nan 8.250 nan 0.000 0.463 122 A N 1.531 124.398 122.820 0.078 0.000 2.587 122 A HA 0.288 4.609 4.320 0.002 0.000 0.233 122 A C 1.409 179.053 177.584 0.100 0.000 1.049 122 A CA 0.996 53.081 52.037 0.080 0.000 0.754 122 A CB -0.838 18.198 19.000 0.060 0.000 0.977 122 A HN 0.979 nan 8.150 nan 0.000 0.509 123 G N 0.848 109.725 108.800 0.130 0.000 2.267 123 G HA2 -0.226 3.735 3.960 0.002 0.000 0.257 123 G HA3 -0.226 3.735 3.960 0.002 0.000 0.257 123 G C 0.755 175.813 174.900 0.264 0.000 0.998 123 G CA 1.199 46.396 45.100 0.160 0.000 0.620 123 G HN 2.288 nan 8.290 nan 0.000 0.529 124 S N 0.169 115.998 115.700 0.215 0.000 2.632 124 S HA 0.695 5.166 4.470 0.002 0.000 0.267 124 S C 0.184 174.834 174.600 0.084 0.000 1.276 124 S CA -0.305 58.005 58.200 0.183 0.000 0.998 124 S CB 2.095 65.361 63.200 0.110 0.000 0.953 124 S HN 1.344 nan 8.310 nan 0.000 0.547 125 L N 1.763 122.908 121.223 -0.130 0.000 2.361 125 L HA 0.424 4.765 4.340 0.002 0.000 0.278 125 L C 0.283 177.070 176.870 -0.139 0.000 1.113 125 L CA 0.203 54.758 54.840 -0.475 0.000 0.849 125 L CB 0.102 41.835 42.059 -0.543 0.000 1.155 125 L HN 0.869 nan 8.230 nan 0.000 0.452 126 I N 4.195 124.705 120.570 -0.099 0.000 3.172 126 I HA 0.463 4.634 4.170 0.002 0.000 0.278 126 I C 0.456 176.679 176.117 0.177 0.000 1.174 126 I CA 0.820 62.147 61.300 0.044 0.000 1.445 126 I CB 0.312 38.305 38.000 -0.012 0.000 1.175 126 I HN 0.757 nan 8.210 nan 0.000 0.447 127 A N -0.779 122.145 122.820 0.174 0.000 2.605 127 A HA 0.723 5.044 4.320 0.002 0.000 0.294 127 A C -1.687 176.046 177.584 0.249 0.000 1.062 127 A CA -0.461 51.783 52.037 0.346 0.000 0.682 127 A CB 1.192 20.369 19.000 0.294 0.000 1.278 127 A HN -0.238 nan 8.150 nan 0.000 0.410 128 V N 1.898 122.050 119.914 0.396 0.000 2.483 128 V HA 0.498 4.619 4.120 0.002 0.000 0.297 128 V C -0.754 175.538 176.094 0.330 0.000 1.027 128 V CA -0.238 62.232 62.300 0.283 0.000 0.855 128 V CB 1.278 33.239 31.823 0.230 0.000 0.995 128 V HN 0.688 nan 8.190 nan 0.000 0.424 129 L N 6.134 127.566 121.223 0.349 0.000 2.298 129 L HA 0.622 4.963 4.340 0.002 0.000 0.284 129 L C -0.563 176.587 176.870 0.465 0.000 1.013 129 L CA -0.443 54.658 54.840 0.435 0.000 0.824 129 L CB 1.785 44.171 42.059 0.546 0.000 1.221 129 L HN 0.452 nan 8.230 nan 0.000 0.418 130 I N 4.891 125.681 120.570 0.366 0.000 2.312 130 I HA 0.301 4.472 4.170 0.002 0.000 0.290 130 I C -0.191 176.117 176.117 0.319 0.000 1.008 130 I CA -0.414 61.043 61.300 0.261 0.000 1.226 130 I CB 1.866 39.959 38.000 0.155 0.000 1.371 130 I HN 0.504 nan 8.210 nan 0.000 0.468 131 L N 7.612 128.938 121.223 0.172 0.000 2.264 131 L HA 0.493 4.834 4.340 0.002 0.000 0.289 131 L C -0.158 176.792 176.870 0.133 0.000 1.044 131 L CA -0.511 54.316 54.840 -0.023 0.000 0.807 131 L CB 0.862 42.490 42.059 -0.718 0.000 1.192 131 L HN 0.665 nan 8.230 nan 0.000 0.425 132 R N 5.071 125.658 120.500 0.145 0.000 2.295 132 R HA 0.305 4.646 4.340 0.002 0.000 0.324 132 R C -0.944 175.397 176.300 0.068 0.000 0.968 132 R CA -0.519 55.660 56.100 0.131 0.000 0.837 132 R CB 1.074 31.432 30.300 0.096 0.000 1.133 132 R HN 0.691 nan 8.270 nan 0.000 0.450 133 Q N 3.949 123.787 119.800 0.063 0.000 2.333 133 Q HA 0.267 4.608 4.340 0.002 0.000 0.268 133 Q C -1.155 174.807 176.000 -0.064 0.000 1.007 133 Q CA -0.379 55.346 55.803 -0.130 0.000 0.810 133 Q CB 1.865 30.364 28.738 -0.399 0.000 1.264 133 Q HN 0.893 nan 8.270 nan 0.000 0.452 134 T N 1.048 115.581 114.554 -0.036 0.000 2.762 134 T HA 0.769 5.120 4.350 0.002 0.000 0.272 134 T C -0.336 174.374 174.700 0.017 0.000 0.982 134 T CA -0.640 61.465 62.100 0.007 0.000 1.013 134 T CB 1.407 70.316 68.868 0.068 0.000 1.309 134 T HN 0.752 nan 8.240 nan 0.000 0.572 135 N N -1.379 117.363 118.700 0.071 0.000 3.116 135 N HA 0.209 4.950 4.740 0.002 0.000 0.244 135 N C -1.194 174.373 175.510 0.096 0.000 1.485 135 N CA -0.888 52.142 53.050 -0.032 0.000 0.884 135 N CB 0.227 38.716 38.487 0.003 0.000 1.415 135 N HN 0.864 nan 8.380 nan 0.000 0.524 136 N N -1.474 117.252 118.700 0.044 0.000 2.378 136 N HA 0.115 4.856 4.740 0.002 0.000 0.243 136 N C -0.575 175.040 175.510 0.174 0.000 1.137 136 N CA -0.444 52.705 53.050 0.164 0.000 0.862 136 N CB 0.084 38.666 38.487 0.159 0.000 1.116 136 N HN 0.524 nan 8.380 nan 0.000 0.499 137 Y N 1.296 121.610 120.300 0.023 0.000 3.224 137 Y HA 0.259 4.810 4.550 0.002 0.000 0.184 137 Y C 0.220 176.126 175.900 0.011 0.000 0.891 137 Y CA -0.020 58.090 58.100 0.016 0.000 1.736 137 Y CB 0.166 38.635 38.460 0.016 0.000 1.411 137 Y HN 0.169 nan 8.280 nan 0.000 0.402 138 N N -0.702 118.061 118.700 0.105 0.000 2.992 138 N HA 0.228 4.969 4.740 0.002 0.000 0.338 138 N C -0.032 175.467 175.510 -0.019 0.000 1.376 138 N CA 0.161 53.181 53.050 -0.050 0.000 0.778 138 N CB 1.145 39.646 38.487 0.024 0.000 1.232 138 N HN 0.189 nan 8.380 nan 0.000 0.581 139 S N -1.595 114.076 115.700 -0.049 0.000 2.575 139 S HA 0.127 4.598 4.470 0.002 0.000 0.237 139 S C -0.590 173.919 174.600 -0.151 0.000 0.975 139 S CA -0.556 57.600 58.200 -0.073 0.000 0.960 139 S CB -0.504 62.657 63.200 -0.064 0.000 0.822 139 S HN 0.387 nan 8.310 nan 0.000 0.472 140 D N 3.347 123.624 120.400 -0.205 0.000 2.520 140 D HA 0.144 4.785 4.640 0.002 0.000 0.243 140 D C -0.582 175.359 176.300 -0.598 0.000 1.160 140 D CA 1.064 54.741 54.000 -0.538 0.000 0.877 140 D CB 0.423 40.974 40.800 -0.414 0.000 1.150 140 D HN 0.326 nan 8.370 nan 0.000 0.494 141 D N 3.917 123.849 120.400 -0.781 0.000 2.346 141 D HA 0.147 4.788 4.640 0.002 0.000 0.255 141 D C -1.042 175.081 176.300 -0.296 0.000 1.276 141 D CA -0.430 53.333 54.000 -0.396 0.000 0.941 141 D CB -0.115 40.568 40.800 -0.195 0.000 1.199 141 D HN 0.190 nan 8.370 nan 0.000 0.537 142 F N 0.805 120.779 119.950 0.039 0.000 2.470 142 F HA 0.435 4.963 4.527 0.002 0.000 0.329 142 F C 0.797 176.618 175.800 0.035 0.000 1.072 142 F CA -0.896 57.106 58.000 0.003 0.000 0.989 142 F CB 1.977 40.987 39.000 0.017 0.000 1.193 142 F HN -0.084 nan 8.300 nan 0.000 0.481 143 Q N 1.957 121.822 119.800 0.108 0.000 2.330 143 Q HA 0.408 4.749 4.340 0.002 0.000 0.269 143 Q C -1.699 174.205 176.000 -0.159 0.000 1.022 143 Q CA -0.747 55.091 55.803 0.058 0.000 0.796 143 Q CB 2.459 31.206 28.738 0.015 0.000 1.271 143 Q HN 0.455 nan 8.270 nan 0.000 0.450 144 F N 1.724 121.561 119.950 -0.187 0.000 2.375 144 F HA 0.327 4.855 4.527 0.002 0.000 0.361 144 F C -0.219 175.177 175.800 -0.673 0.000 1.117 144 F CA -0.817 56.910 58.000 -0.455 0.000 1.037 144 F CB 1.284 40.039 39.000 -0.409 0.000 1.192 144 F HN 0.166 nan 8.300 nan 0.000 0.452 145 V N 3.278 122.858 119.914 -0.556 0.000 2.364 145 V HA 0.227 4.348 4.120 0.002 0.000 0.272 145 V C -0.993 174.802 176.094 -0.498 0.000 1.036 145 V CA -0.929 61.134 62.300 -0.396 0.000 0.880 145 V CB 0.328 32.022 31.823 -0.215 0.000 0.991 145 V HN 0.641 nan 8.190 nan 0.000 0.460 146 W N 3.819 125.143 121.300 0.040 0.000 2.411 146 W HA 0.521 5.182 4.660 0.002 0.000 0.317 146 W C 0.126 176.668 176.519 0.038 0.000 1.030 146 W CA -0.599 56.767 57.345 0.036 0.000 1.239 146 W CB 1.010 30.515 29.460 0.074 0.000 1.304 146 W HN 0.374 nan 8.180 nan 0.000 0.437 147 N N 4.332 123.154 118.700 0.204 0.000 2.457 147 N HA 0.297 5.038 4.740 0.002 0.000 0.250 147 N C -0.772 174.785 175.510 0.077 0.000 0.982 147 N CA -0.386 52.711 53.050 0.078 0.000 0.941 147 N CB 1.374 39.920 38.487 0.098 0.000 1.120 147 N HN 0.240 nan 8.380 nan 0.000 0.505 148 I N 3.187 123.748 120.570 -0.014 0.000 2.297 148 I HA 0.239 4.410 4.170 0.002 0.000 0.291 148 I C -0.297 175.743 176.117 -0.128 0.000 1.033 148 I CA -0.459 60.838 61.300 -0.005 0.000 1.253 148 I CB -0.548 37.467 38.000 0.026 0.000 1.396 148 I HN 0.249 nan 8.210 nan 0.000 0.476 149 Y N 3.792 124.105 120.300 0.021 0.000 2.352 149 Y HA 0.575 5.126 4.550 0.002 0.000 0.339 149 Y C 0.679 176.657 175.900 0.130 0.000 0.992 149 Y CA -0.699 57.463 58.100 0.103 0.000 1.100 149 Y CB 1.948 40.548 38.460 0.234 0.000 1.192 149 Y HN 0.665 nan 8.280 nan 0.000 0.458 150 A N 2.841 125.798 122.820 0.228 0.000 2.409 150 A HA 0.209 4.530 4.320 0.002 0.000 0.262 150 A C 0.650 178.347 177.584 0.189 0.000 1.113 150 A CA -0.482 51.650 52.037 0.158 0.000 0.790 150 A CB 0.222 19.278 19.000 0.094 0.000 1.046 150 A HN 0.895 nan 8.150 nan 0.000 0.496 151 N N 1.125 119.917 118.700 0.153 0.000 2.416 151 N HA -0.030 4.711 4.740 0.002 0.000 0.177 151 N C 0.125 175.679 175.510 0.073 0.000 1.036 151 N CA 0.876 53.992 53.050 0.110 0.000 0.901 151 N CB 0.021 38.560 38.487 0.086 0.000 0.976 151 N HN 0.892 nan 8.380 nan 0.000 0.444 152 N N -0.532 118.210 118.700 0.070 0.000 2.525 152 N HA 0.121 4.862 4.740 0.002 0.000 0.270 152 N C -1.544 174.002 175.510 0.060 0.000 1.321 152 N CA -0.500 52.584 53.050 0.056 0.000 0.797 152 N CB 1.159 39.672 38.487 0.044 0.000 1.529 152 N HN -0.309 nan 8.380 nan 0.000 0.491 153 D N 0.181 120.615 120.400 0.058 0.000 2.488 153 D HA 0.174 4.815 4.640 0.002 0.000 0.238 153 D C -0.360 175.981 176.300 0.069 0.000 1.138 153 D CA 0.275 54.313 54.000 0.064 0.000 0.873 153 D CB 0.939 41.772 40.800 0.056 0.000 1.183 153 D HN 0.246 nan 8.370 nan 0.000 0.458 154 V N 3.414 123.382 119.914 0.091 0.000 2.378 154 V HA 0.229 4.350 4.120 0.002 0.000 0.288 154 V C 0.183 176.351 176.094 0.123 0.000 1.016 154 V CA -0.790 61.578 62.300 0.113 0.000 0.840 154 V CB 1.822 33.732 31.823 0.145 0.000 0.994 154 V HN 0.217 nan 8.190 nan 0.000 0.431 155 V N 5.759 125.727 119.914 0.091 0.000 2.427 155 V HA 0.423 4.544 4.120 0.002 0.000 0.286 155 V C -0.050 176.077 176.094 0.055 0.000 1.034 155 V CA -0.499 61.841 62.300 0.067 0.000 0.893 155 V CB 2.050 33.901 31.823 0.046 0.000 0.982 155 V HN 0.604 nan 8.190 nan 0.000 0.452 156 V N 7.088 127.019 119.914 0.028 0.000 2.257 156 V HA 0.297 4.418 4.120 0.002 0.000 0.269 156 V C -2.318 173.768 176.094 -0.013 0.000 1.040 156 V CA -1.891 60.404 62.300 -0.008 0.000 0.813 156 V CB 1.059 32.843 31.823 -0.065 0.000 1.065 156 V HN 0.763 nan 8.190 nan 0.000 0.457 157 P HA 0.028 nan 4.420 nan 0.000 0.264 157 P C 0.531 177.817 177.300 -0.023 0.000 1.183 157 P CA 0.495 63.588 63.100 -0.011 0.000 0.763 157 P CB 0.295 31.986 31.700 -0.015 0.000 0.807 158 T N 1.611 116.154 114.554 -0.018 0.000 2.930 158 T HA 0.374 4.725 4.350 0.002 0.000 0.306 158 T C 0.709 175.380 174.700 -0.048 0.000 1.045 158 T CA -0.205 61.881 62.100 -0.024 0.000 1.134 158 T CB 0.024 68.891 68.868 -0.002 0.000 0.961 158 T HN 0.398 nan 8.240 nan 0.000 0.545 159 G N 1.941 110.706 108.800 -0.058 0.000 2.528 159 G HA2 0.586 4.547 3.960 0.002 0.000 0.289 159 G HA3 0.586 4.547 3.960 0.002 0.000 0.289 159 G C 0.472 175.296 174.900 -0.127 0.000 1.192 159 G CA -0.533 44.509 45.100 -0.097 0.000 0.921 159 G HN 1.075 nan 8.290 nan 0.000 0.512 160 G N -1.748 106.918 108.800 -0.223 0.000 2.651 160 G HA2 0.393 4.354 3.960 0.002 0.000 0.260 160 G HA3 0.393 4.354 3.960 0.002 0.000 0.260 160 G C 0.232 175.082 174.900 -0.083 0.000 1.216 160 G CA -0.179 44.727 45.100 -0.324 0.000 0.913 160 G HN 0.802 nan 8.290 nan 0.000 0.535 161 c N -1.169 117.465 118.600 0.057 0.000 2.478 161 c HA 0.551 5.122 4.570 0.002 0.000 0.379 161 c C 0.169 174.066 174.090 -0.322 0.000 1.470 161 c CA -0.393 55.837 56.329 -0.165 0.000 2.066 161 c CB 1.322 43.745 42.510 -0.144 0.000 2.001 161 c HN 0.715 nan 8.230 nan 0.000 0.550 162 D N -0.004 120.042 120.400 -0.590 0.000 2.344 162 D HA 0.457 5.098 4.640 0.002 0.000 0.239 162 D C -1.060 174.911 176.300 -0.548 0.000 1.064 162 D CA -0.107 53.529 54.000 -0.607 0.000 0.829 162 D CB 1.258 41.557 40.800 -0.835 0.000 1.129 162 D HN 0.227 nan 8.370 nan 0.000 0.506 163 V N 4.010 123.687 119.914 -0.396 0.000 2.304 163 V HA 0.259 4.380 4.120 0.002 0.000 0.269 163 V C -0.087 175.911 176.094 -0.161 0.000 1.036 163 V CA -0.634 61.449 62.300 -0.361 0.000 0.840 163 V CB 0.822 32.329 31.823 -0.527 0.000 1.036 163 V HN 0.644 nan 8.190 nan 0.000 0.466 164 S N 3.990 119.649 115.700 -0.068 0.000 2.399 164 S HA 0.699 5.170 4.470 0.002 0.000 0.301 164 S C 0.173 174.767 174.600 -0.011 0.000 1.093 164 S CA -0.454 57.747 58.200 0.002 0.000 1.077 164 S CB 1.395 64.652 63.200 0.094 0.000 0.980 164 S HN 0.874 nan 8.310 nan 0.000 0.494 165 A N 4.091 126.900 122.820 -0.019 0.000 2.511 165 A HA 0.449 4.770 4.320 0.002 0.000 0.340 165 A C 1.409 178.982 177.584 -0.017 0.000 1.396 165 A CA -1.010 51.015 52.037 -0.019 0.000 0.887 165 A CB 0.097 19.084 19.000 -0.023 0.000 1.145 165 A HN 1.012 nan 8.150 nan 0.000 0.497 166 R N 2.156 122.647 120.500 -0.015 0.000 2.159 166 R HA -0.212 4.129 4.340 0.002 0.000 0.249 166 R C -0.068 176.221 176.300 -0.019 0.000 1.136 166 R CA 2.494 58.584 56.100 -0.015 0.000 0.951 166 R CB -0.424 29.867 30.300 -0.015 0.000 0.876 166 R HN 0.652 nan 8.270 nan 0.000 0.440 167 D N -0.697 119.689 120.400 -0.023 0.000 2.712 167 D HA 0.207 4.848 4.640 0.002 0.000 0.252 167 D C -0.652 175.630 176.300 -0.030 0.000 1.123 167 D CA -0.581 53.404 54.000 -0.026 0.000 1.109 167 D CB 1.102 41.885 40.800 -0.028 0.000 1.313 167 D HN 0.046 nan 8.370 nan 0.000 0.629 168 V N 1.100 120.994 119.914 -0.033 0.000 2.435 168 V HA 0.139 4.260 4.120 0.002 0.000 0.263 168 V C -0.482 175.586 176.094 -0.044 0.000 1.087 168 V CA -0.205 62.073 62.300 -0.038 0.000 1.253 168 V CB -0.370 31.432 31.823 -0.035 0.000 1.462 168 V HN 0.498 nan 8.190 nan 0.000 0.547 169 T N 2.976 117.502 114.554 -0.047 0.000 2.718 169 T HA -0.019 4.332 4.350 0.002 0.000 0.265 169 T C 0.339 175.005 174.700 -0.056 0.000 1.014 169 T CA 0.618 62.687 62.100 -0.051 0.000 1.172 169 T CB 0.430 69.263 68.868 -0.058 0.000 1.007 169 T HN 0.392 nan 8.240 nan 0.000 0.500 170 V N 5.822 125.705 119.914 -0.052 0.000 2.415 170 V HA 0.157 4.278 4.120 0.002 0.000 0.267 170 V C 1.228 177.284 176.094 -0.063 0.000 1.042 170 V CA -0.083 62.184 62.300 -0.054 0.000 1.000 170 V CB 0.408 32.202 31.823 -0.048 0.000 1.015 170 V HN 1.095 nan 8.190 nan 0.000 0.478 171 T N 3.968 118.484 114.554 -0.064 0.000 3.243 171 T HA 0.473 4.824 4.350 0.002 0.000 0.245 171 T C -0.082 174.603 174.700 -0.024 0.000 1.263 171 T CA -0.282 61.762 62.100 -0.094 0.000 1.228 171 T CB 0.043 68.800 68.868 -0.186 0.000 1.097 171 T HN 0.308 nan 8.240 nan 0.000 0.628 172 L N 1.102 122.286 121.223 -0.064 0.000 2.569 172 L HA 0.516 4.858 4.340 0.002 0.000 0.247 172 L C -1.954 174.878 176.870 -0.064 0.000 1.135 172 L CA -3.098 51.694 54.840 -0.081 0.000 0.812 172 L CB 1.275 43.234 42.059 -0.167 0.000 1.431 172 L HN 0.106 nan 8.230 nan 0.000 0.499 173 P HA -0.085 nan 4.420 nan 0.000 0.261 173 P C -0.351 176.788 177.300 -0.267 0.000 1.183 173 P CA 0.363 63.223 63.100 -0.401 0.000 0.761 173 P CB 0.306 31.975 31.700 -0.052 0.000 0.785 174 D N 2.257 122.377 120.400 -0.466 0.000 2.403 174 D HA -0.123 4.518 4.640 0.002 0.000 0.227 174 D C 0.077 176.275 176.300 -0.169 0.000 0.995 174 D CA 0.744 54.600 54.000 -0.240 0.000 0.928 174 D CB -0.051 40.654 40.800 -0.159 0.000 0.887 174 D HN 0.422 nan 8.370 nan 0.000 0.529 175 Y N -2.983 117.359 120.300 0.070 0.000 2.457 175 Y HA 0.417 4.968 4.550 0.002 0.000 0.333 175 Y C -1.465 174.573 175.900 0.230 0.000 1.119 175 Y CA -2.875 55.262 58.100 0.062 0.000 1.143 175 Y CB -0.090 38.400 38.460 0.049 0.000 1.230 175 Y HN -0.352 nan 8.280 nan 0.000 0.469 176 P HA -0.313 nan 4.420 nan 0.000 0.227 176 P C 0.641 178.141 177.300 0.334 0.000 1.148 176 P CA 2.381 65.618 63.100 0.229 0.000 0.865 176 P CB -0.015 31.778 31.700 0.154 0.000 0.721 177 G N -2.377 106.652 108.800 0.381 0.000 2.702 177 G HA2 0.481 4.442 3.960 0.002 0.000 0.254 177 G HA3 0.481 4.442 3.960 0.002 0.000 0.254 177 G C -0.459 174.509 174.900 0.114 0.000 1.380 177 G CA 0.263 45.514 45.100 0.253 0.000 1.042 177 G HN 0.208 nan 8.290 nan 0.000 0.557 178 S N -1.973 113.752 115.700 0.041 0.000 2.648 178 S HA 0.799 5.270 4.470 0.002 0.000 0.305 178 S C -0.881 173.696 174.600 -0.039 0.000 1.094 178 S CA -0.562 57.614 58.200 -0.039 0.000 0.983 178 S CB 1.870 65.062 63.200 -0.014 0.000 1.101 178 S HN 1.295 nan 8.310 nan 0.000 0.514 179 V N -0.654 119.221 119.914 -0.066 0.000 2.924 179 V HA 0.555 4.676 4.120 0.002 0.000 0.300 179 V C -3.043 173.021 176.094 -0.051 0.000 1.227 179 V CA -1.898 60.370 62.300 -0.052 0.000 0.954 179 V CB 1.392 33.173 31.823 -0.070 0.000 1.055 179 V HN 0.795 nan 8.190 nan 0.000 0.429 180 P HA 0.551 nan 4.420 nan 0.000 0.274 180 P C -0.829 176.448 177.300 -0.038 0.000 1.237 180 P CA -0.132 62.951 63.100 -0.028 0.000 0.793 180 P CB 0.783 32.473 31.700 -0.017 0.000 0.977 181 I N 2.255 122.803 120.570 -0.038 0.000 2.466 181 I HA 0.258 4.429 4.170 0.002 0.000 0.279 181 I C -2.382 173.714 176.117 -0.036 0.000 1.033 181 I CA -2.380 58.894 61.300 -0.044 0.000 1.123 181 I CB 1.890 39.857 38.000 -0.055 0.000 1.237 181 I HN 0.077 nan 8.210 nan 0.000 0.460 182 P HA 0.244 nan 4.420 nan 0.000 0.269 182 P C -0.933 176.352 177.300 -0.024 0.000 1.252 182 P CA 0.131 63.217 63.100 -0.023 0.000 0.780 182 P CB 0.388 32.076 31.700 -0.020 0.000 0.829 183 L N 3.223 124.432 121.223 -0.023 0.000 2.661 183 L HA 0.329 4.670 4.340 0.002 0.000 0.263 183 L C -0.935 175.924 176.870 -0.017 0.000 0.956 183 L CA -0.001 54.825 54.840 -0.023 0.000 0.918 183 L CB 2.078 44.115 42.059 -0.037 0.000 1.280 183 L HN 0.256 nan 8.230 nan 0.000 0.416 184 T N 2.637 117.186 114.554 -0.007 0.000 2.893 184 T HA 0.732 5.083 4.350 0.002 0.000 0.291 184 T C -0.776 173.916 174.700 -0.012 0.000 1.028 184 T CA -0.385 61.719 62.100 0.008 0.000 0.995 184 T CB 2.463 71.346 68.868 0.025 0.000 1.051 184 T HN 0.263 nan 8.240 nan 0.000 0.470 185 V N 2.255 122.159 119.914 -0.018 0.000 2.823 185 V HA 0.832 4.953 4.120 0.002 0.000 0.312 185 V C -1.366 174.746 176.094 0.031 0.000 1.072 185 V CA -1.294 60.935 62.300 -0.119 0.000 0.937 185 V CB 1.191 32.880 31.823 -0.224 0.000 1.013 185 V HN 0.962 nan 8.190 nan 0.000 0.430 186 Y N -0.005 120.226 120.300 -0.114 0.000 2.534 186 Y HA 0.864 5.415 4.550 0.001 0.000 0.345 186 Y C -0.756 175.111 175.900 -0.055 0.000 1.031 186 Y CA -1.159 56.901 58.100 -0.067 0.000 1.022 186 Y CB 1.333 39.763 38.460 -0.051 0.000 1.292 186 Y HN 0.622 nan 8.280 nan 0.000 0.459 187 c N 2.222 120.843 118.600 0.036 0.000 2.382 187 c HA 0.726 5.297 4.570 0.002 0.000 0.327 187 c C 1.616 175.754 174.090 0.079 0.000 1.250 187 c CA 0.084 56.407 56.329 -0.010 0.000 1.707 187 c CB 1.012 43.533 42.510 0.017 0.000 2.272 187 c HN 1.144 nan 8.230 nan 0.000 0.506 188 A N 2.261 125.113 122.820 0.053 0.000 1.933 188 A HA -0.051 4.270 4.320 0.002 0.000 0.218 188 A C 0.803 178.411 177.584 0.039 0.000 1.175 188 A CA 1.613 53.688 52.037 0.062 0.000 0.628 188 A CB -0.057 18.962 19.000 0.032 0.000 0.814 188 A HN 0.790 nan 8.150 nan 0.000 0.444 189 K N 0.474 120.891 120.400 0.029 0.000 2.413 189 K HA 0.330 4.651 4.320 0.002 0.000 0.257 189 K C -0.573 176.050 176.600 0.038 0.000 0.946 189 K CA -0.313 55.991 56.287 0.028 0.000 0.823 189 K CB 1.473 33.984 32.500 0.018 0.000 1.109 189 K HN 0.152 nan 8.250 nan 0.000 0.427 190 S N 3.538 119.259 115.700 0.036 0.000 2.575 190 S HA -0.050 4.421 4.470 0.002 0.000 0.295 190 S C -0.288 174.336 174.600 0.040 0.000 1.267 190 S CA 0.474 58.696 58.200 0.037 0.000 1.074 190 S CB -0.033 63.186 63.200 0.032 0.000 0.829 190 S HN 0.504 nan 8.310 nan 0.000 0.497 191 Q N 3.355 123.181 119.800 0.043 0.000 2.482 191 Q HA 0.481 4.822 4.340 0.002 0.000 0.286 191 Q C -1.536 174.482 176.000 0.029 0.000 1.007 191 Q CA -1.296 54.535 55.803 0.047 0.000 0.801 191 Q CB 0.604 29.391 28.738 0.081 0.000 1.455 191 Q HN 0.521 nan 8.270 nan 0.000 0.398 192 N N 1.064 119.779 118.700 0.025 0.000 2.497 192 N HA 0.418 5.159 4.740 0.002 0.000 0.271 192 N C -1.001 174.496 175.510 -0.021 0.000 1.142 192 N CA 0.103 53.160 53.050 0.012 0.000 0.965 192 N CB 0.591 39.089 38.487 0.018 0.000 1.077 192 N HN 0.436 nan 8.380 nan 0.000 0.462 193 L N 0.279 121.492 121.223 -0.017 0.000 2.323 193 L HA 0.808 5.149 4.340 0.002 0.000 0.265 193 L C 0.835 177.716 176.870 0.018 0.000 1.012 193 L CA -0.980 53.830 54.840 -0.050 0.000 0.820 193 L CB 2.241 44.281 42.059 -0.032 0.000 1.334 193 L HN 0.464 nan 8.230 nan 0.000 0.427 194 G N 0.113 108.916 108.800 0.004 0.000 2.619 194 G HA2 0.684 4.645 3.960 0.002 0.000 0.296 194 G HA3 0.684 4.645 3.960 0.002 0.000 0.296 194 G C -2.129 172.767 174.900 -0.007 0.000 1.334 194 G CA -0.376 44.726 45.100 0.005 0.000 0.934 194 G HN 0.550 nan 8.290 nan 0.000 0.476 195 Y N -0.541 119.622 120.300 -0.230 0.000 2.588 195 Y HA 0.832 5.383 4.550 0.002 0.000 0.343 195 Y C -1.464 174.311 175.900 -0.208 0.000 1.065 195 Y CA -2.243 55.581 58.100 -0.459 0.000 1.038 195 Y CB 1.661 39.580 38.460 -0.902 0.000 1.297 195 Y HN 0.976 nan 8.280 nan 0.000 0.467 196 Y N 0.920 121.110 120.300 -0.183 0.000 2.562 196 Y HA 0.793 5.344 4.550 0.001 0.000 0.345 196 Y C -2.029 173.862 175.900 -0.015 0.000 1.045 196 Y CA -2.353 55.650 58.100 -0.163 0.000 1.028 196 Y CB 1.136 39.524 38.460 -0.120 0.000 1.297 196 Y HN 0.800 nan 8.280 nan 0.000 0.463 197 L N 3.280 124.682 121.223 0.299 0.000 2.360 197 L HA 0.821 5.162 4.340 0.002 0.000 0.271 197 L C -0.086 177.004 176.870 0.365 0.000 1.057 197 L CA -0.784 54.212 54.840 0.261 0.000 0.803 197 L CB 1.927 44.172 42.059 0.311 0.000 1.207 197 L HN 0.959 nan 8.230 nan 0.000 0.445 198 S N 0.386 116.260 115.700 0.290 0.000 2.537 198 S HA 0.952 5.423 4.470 0.002 0.000 0.270 198 S C -0.646 174.153 174.600 0.330 0.000 1.142 198 S CA -0.077 58.313 58.200 0.317 0.000 0.870 198 S CB 2.370 65.736 63.200 0.276 0.000 1.112 198 S HN 1.125 nan 8.310 nan 0.000 0.466 199 G N 0.661 109.691 108.800 0.384 0.000 2.333 199 G HA2 0.408 4.369 3.960 0.002 0.000 0.288 199 G HA3 0.408 4.369 3.960 0.002 0.000 0.288 199 G C -1.166 173.901 174.900 0.278 0.000 1.286 199 G CA -0.396 44.911 45.100 0.345 0.000 0.865 199 G HN 0.971 nan 8.290 nan 0.000 0.506 200 T N 1.333 116.022 114.554 0.226 0.000 2.779 200 T HA 0.571 4.922 4.350 0.002 0.000 0.296 200 T C 0.038 174.767 174.700 0.047 0.000 0.938 200 T CA 0.452 62.618 62.100 0.110 0.000 1.119 200 T CB 1.154 70.076 68.868 0.090 0.000 0.891 200 T HN 0.561 nan 8.240 nan 0.000 0.526 201 T N 1.761 116.257 114.554 -0.097 0.000 2.885 201 T HA 0.573 4.924 4.350 0.002 0.000 0.285 201 T C 0.950 175.581 174.700 -0.115 0.000 1.019 201 T CA -0.503 61.461 62.100 -0.227 0.000 1.010 201 T CB 1.452 70.099 68.868 -0.369 0.000 1.022 201 T HN 0.594 nan 8.240 nan 0.000 0.466 202 A N 2.052 124.809 122.820 -0.104 0.000 2.252 202 A HA 0.285 4.606 4.320 0.002 0.000 0.213 202 A C 0.564 178.116 177.584 -0.053 0.000 1.188 202 A CA -0.014 51.991 52.037 -0.053 0.000 0.863 202 A CB 0.081 19.065 19.000 -0.027 0.000 0.893 202 A HN 0.817 nan 8.150 nan 0.000 0.495 203 D N -2.030 118.324 120.400 -0.076 0.000 2.374 203 D HA 0.544 5.185 4.640 0.002 0.000 0.239 203 D C 0.815 177.077 176.300 -0.064 0.000 0.991 203 D CA 0.008 53.972 54.000 -0.060 0.000 0.960 203 D CB 1.564 42.328 40.800 -0.060 0.000 1.284 203 D HN -0.071 nan 8.370 nan 0.000 0.512 204 A N 0.856 123.647 122.820 -0.048 0.000 1.972 204 A HA 0.031 4.352 4.320 0.002 0.000 0.219 204 A C 1.958 179.509 177.584 -0.055 0.000 1.169 204 A CA 1.896 53.906 52.037 -0.045 0.000 0.635 204 A CB -1.149 17.831 19.000 -0.033 0.000 0.810 204 A HN 0.705 nan 8.150 nan 0.000 0.446 205 G N -0.893 107.872 108.800 -0.058 0.000 2.572 205 G HA2 -0.008 3.953 3.960 0.002 0.000 0.216 205 G HA3 -0.008 3.953 3.960 0.002 0.000 0.216 205 G C 0.654 175.502 174.900 -0.087 0.000 1.133 205 G CA 0.829 45.893 45.100 -0.061 0.000 0.791 205 G HN 0.846 nan 8.290 nan 0.000 0.538 206 N N -0.253 118.377 118.700 -0.117 0.000 2.727 206 N HA -0.226 4.515 4.740 0.002 0.000 0.251 206 N C 0.856 176.218 175.510 -0.246 0.000 1.040 206 N CA 1.151 54.093 53.050 -0.181 0.000 0.712 206 N CB -1.288 37.115 38.487 -0.140 0.000 0.912 206 N HN 0.383 nan 8.380 nan 0.000 0.545 207 S N -1.507 114.050 115.700 -0.239 0.000 2.847 207 S HA 0.388 4.859 4.470 0.002 0.000 0.254 207 S C 0.208 174.666 174.600 -0.238 0.000 1.039 207 S CA -0.493 57.572 58.200 -0.226 0.000 1.113 207 S CB 0.119 63.277 63.200 -0.070 0.000 1.092 207 S HN 0.307 nan 8.310 nan 0.000 0.620 208 I N 2.479 122.882 120.570 -0.278 0.000 2.390 208 I HA 0.455 4.626 4.170 0.002 0.000 0.283 208 I C -1.069 174.949 176.117 -0.164 0.000 1.016 208 I CA -0.791 60.441 61.300 -0.114 0.000 1.151 208 I CB 0.933 38.919 38.000 -0.023 0.000 1.293 208 I HN 0.063 nan 8.210 nan 0.000 0.458 209 F N 4.026 123.990 119.950 0.023 0.000 2.467 209 F HA 0.183 4.711 4.527 0.001 0.000 0.362 209 F C 1.466 177.283 175.800 0.030 0.000 1.090 209 F CA 0.039 58.053 58.000 0.023 0.000 1.202 209 F CB 0.618 39.630 39.000 0.020 0.000 1.113 209 F HN 0.373 nan 8.300 nan 0.000 0.541 210 T N 2.946 117.604 114.554 0.174 0.000 2.908 210 T HA -0.126 4.225 4.350 0.002 0.000 0.325 210 T C 0.244 175.015 174.700 0.119 0.000 1.092 210 T CA -0.124 62.043 62.100 0.113 0.000 1.125 210 T CB 0.067 68.983 68.868 0.079 0.000 1.016 210 T HN 0.608 nan 8.240 nan 0.000 0.550 211 N N 0.175 118.928 118.700 0.090 0.000 2.514 211 N HA 0.185 4.926 4.740 0.002 0.000 0.277 211 N C 0.210 175.756 175.510 0.060 0.000 1.126 211 N CA -0.180 52.915 53.050 0.076 0.000 0.978 211 N CB 0.531 39.056 38.487 0.063 0.000 1.106 211 N HN 0.453 nan 8.380 nan 0.000 0.461 212 T N 1.214 115.799 114.554 0.051 0.000 3.328 212 T HA 0.230 4.581 4.350 0.002 0.000 0.305 212 T C -0.285 174.434 174.700 0.032 0.000 0.939 212 T CA -0.291 61.834 62.100 0.042 0.000 0.950 212 T CB 0.026 68.921 68.868 0.045 0.000 1.182 212 T HN 0.665 nan 8.240 nan 0.000 0.545 213 A N 1.541 124.378 122.820 0.029 0.000 2.531 213 A HA 0.464 4.785 4.320 0.002 0.000 0.236 213 A C 0.897 178.513 177.584 0.053 0.000 1.062 213 A CA 0.269 52.318 52.037 0.019 0.000 0.760 213 A CB 0.067 19.074 19.000 0.011 0.000 0.995 213 A HN 0.579 nan 8.150 nan 0.000 0.501 214 S N 1.310 117.055 115.700 0.074 0.000 2.617 214 S HA 0.507 4.978 4.470 0.002 0.000 0.237 214 S C -0.602 174.113 174.600 0.192 0.000 1.142 214 S CA -0.312 57.950 58.200 0.103 0.000 1.167 214 S CB -0.606 62.638 63.200 0.074 0.000 1.068 214 S HN 1.263 nan 8.310 nan 0.000 0.470 215 F N 1.279 121.234 119.950 0.009 0.000 3.055 215 F HA 0.453 4.981 4.527 0.002 0.000 0.358 215 F C -0.051 175.752 175.800 0.006 0.000 1.262 215 F CA -0.321 57.683 58.000 0.006 0.000 1.172 215 F CB 0.736 39.740 39.000 0.006 0.000 1.503 215 F HN 0.371 nan 8.300 nan 0.000 0.621 216 S N 5.666 121.501 115.700 0.225 0.000 3.292 216 S HA -0.127 4.344 4.470 0.002 0.000 0.360 216 S C -2.642 172.053 174.600 0.160 0.000 0.930 216 S CA 0.051 58.340 58.200 0.150 0.000 1.317 216 S CB -1.219 62.034 63.200 0.089 0.000 0.920 216 S HN 0.608 nan 8.310 nan 0.000 0.540 217 P HA 0.480 nan 4.420 nan 0.000 0.275 217 P C 0.501 177.829 177.300 0.046 0.000 1.227 217 P CA 0.068 63.213 63.100 0.075 0.000 0.781 217 P CB 0.868 32.604 31.700 0.061 0.000 0.906 218 A N 3.423 126.260 122.820 0.028 0.000 2.281 218 A HA 0.234 4.555 4.320 0.002 0.000 0.271 218 A C 0.191 177.781 177.584 0.009 0.000 1.196 218 A CA 0.242 52.281 52.037 0.004 0.000 0.807 218 A CB -0.169 18.812 19.000 -0.031 0.000 1.138 218 A HN 0.647 nan 8.150 nan 0.000 0.506 219 Q N -2.761 117.038 119.800 -0.001 0.000 2.418 219 Q HA 0.485 4.826 4.340 0.002 0.000 0.282 219 Q C 0.364 176.364 176.000 0.001 0.000 1.044 219 Q CA -0.046 55.761 55.803 0.006 0.000 0.813 219 Q CB 2.083 30.826 28.738 0.008 0.000 1.428 219 Q HN 1.837 nan 8.270 nan 0.000 0.402 220 G N -0.063 108.743 108.800 0.009 0.000 2.212 220 G HA2 -0.248 3.713 3.960 0.002 0.000 0.266 220 G HA3 -0.248 3.713 3.960 0.002 0.000 0.266 220 G C -0.177 174.733 174.900 0.017 0.000 0.978 220 G CA 0.445 45.551 45.100 0.010 0.000 0.632 220 G HN 0.403 nan 8.290 nan 0.000 0.537 221 V N 0.304 120.230 119.914 0.021 0.000 2.555 221 V HA 0.873 4.994 4.120 0.002 0.000 0.302 221 V C 0.791 176.941 176.094 0.093 0.000 1.038 221 V CA -0.032 62.296 62.300 0.046 0.000 0.887 221 V CB 1.535 33.350 31.823 -0.014 0.000 0.991 221 V HN 0.844 nan 8.190 nan 0.000 0.434 222 G N 2.199 111.079 108.800 0.133 0.000 3.042 222 G HA2 0.719 4.680 3.960 0.002 0.000 0.278 222 G HA3 0.719 4.680 3.960 0.002 0.000 0.278 222 G C -1.563 173.458 174.900 0.201 0.000 1.371 222 G CA -0.749 44.439 45.100 0.147 0.000 1.009 222 G HN 0.555 nan 8.290 nan 0.000 0.523 223 V N 0.249 120.278 119.914 0.192 0.000 2.531 223 V HA 0.534 4.655 4.120 0.002 0.000 0.301 223 V C -0.295 175.915 176.094 0.195 0.000 1.034 223 V CA -0.563 61.824 62.300 0.144 0.000 0.865 223 V CB 1.395 33.261 31.823 0.072 0.000 0.995 223 V HN 0.858 nan 8.190 nan 0.000 0.424 224 Q N 4.235 124.110 119.800 0.125 0.000 2.348 224 Q HA 0.757 5.098 4.340 0.002 0.000 0.271 224 Q C -1.792 174.271 176.000 0.105 0.000 1.067 224 Q CA -0.723 55.176 55.803 0.162 0.000 0.839 224 Q CB 2.252 31.050 28.738 0.099 0.000 1.354 224 Q HN 0.694 nan 8.270 nan 0.000 0.447 225 L N 1.423 122.728 121.223 0.137 0.000 2.334 225 L HA 0.676 5.017 4.340 0.002 0.000 0.272 225 L C -0.370 176.545 176.870 0.075 0.000 1.020 225 L CA -0.807 54.082 54.840 0.081 0.000 0.812 225 L CB 2.280 44.387 42.059 0.080 0.000 1.264 225 L HN 0.670 nan 8.230 nan 0.000 0.439 226 T N 1.500 116.085 114.554 0.052 0.000 3.032 226 T HA 0.376 4.727 4.350 0.002 0.000 0.312 226 T C -1.098 173.630 174.700 0.047 0.000 1.078 226 T CA -0.731 61.396 62.100 0.045 0.000 1.028 226 T CB 1.446 70.331 68.868 0.029 0.000 1.091 226 T HN 0.643 nan 8.240 nan 0.000 0.457 227 R N 2.857 123.392 120.500 0.058 0.000 2.288 227 R HA 0.435 4.776 4.340 0.002 0.000 0.326 227 R C -0.696 175.630 176.300 0.044 0.000 0.959 227 R CA -0.795 55.344 56.100 0.065 0.000 0.834 227 R CB 0.128 30.492 30.300 0.108 0.000 1.157 227 R HN 0.528 nan 8.270 nan 0.000 0.470 228 N N 2.458 121.178 118.700 0.033 0.000 2.722 228 N HA -0.248 4.493 4.740 0.002 0.000 0.274 228 N C 1.080 176.604 175.510 0.023 0.000 0.987 228 N CA 1.860 54.925 53.050 0.025 0.000 0.817 228 N CB -1.036 37.466 38.487 0.024 0.000 0.921 228 N HN 1.130 nan 8.380 nan 0.000 0.565 229 G N -2.022 106.792 108.800 0.022 0.000 2.347 229 G HA2 -0.341 3.620 3.960 0.002 0.000 0.247 229 G HA3 -0.341 3.620 3.960 0.002 0.000 0.247 229 G C 0.286 175.199 174.900 0.022 0.000 1.037 229 G CA 0.618 45.730 45.100 0.021 0.000 0.622 229 G HN 0.591 nan 8.290 nan 0.000 0.521 230 T N 2.401 116.970 114.554 0.025 0.000 2.749 230 T HA 0.574 4.925 4.350 0.002 0.000 0.295 230 T C 0.862 175.580 174.700 0.030 0.000 0.936 230 T CA -0.282 61.832 62.100 0.023 0.000 1.060 230 T CB 1.263 70.143 68.868 0.021 0.000 0.904 230 T HN 0.344 nan 8.240 nan 0.000 0.500 231 I N 3.851 124.436 120.570 0.026 0.000 2.692 231 I HA 0.165 4.336 4.170 0.002 0.000 0.284 231 I C 0.229 176.366 176.117 0.033 0.000 1.159 231 I CA 0.041 61.361 61.300 0.034 0.000 1.423 231 I CB 0.531 38.544 38.000 0.023 0.000 1.380 231 I HN 0.476 nan 8.210 nan 0.000 0.580 232 I N 8.074 128.680 120.570 0.061 0.000 2.354 232 I HA 0.309 4.480 4.170 0.002 0.000 0.286 232 I C -2.329 173.834 176.117 0.077 0.000 1.007 232 I CA -1.913 59.422 61.300 0.059 0.000 1.167 232 I CB 1.207 39.265 38.000 0.097 0.000 1.320 232 I HN 0.259 nan 8.210 nan 0.000 0.458 233 P HA 0.265 nan 4.420 nan 0.000 0.276 233 P C -0.419 176.900 177.300 0.033 0.000 1.252 233 P CA -0.433 62.662 63.100 -0.009 0.000 0.802 233 P CB 0.755 32.429 31.700 -0.042 0.000 1.035 234 A N 1.259 124.086 122.820 0.012 0.000 2.386 234 A HA 0.186 4.507 4.320 0.002 0.000 0.248 234 A C 0.469 178.062 177.584 0.015 0.000 1.082 234 A CA -0.043 52.059 52.037 0.108 0.000 0.789 234 A CB -1.306 17.716 19.000 0.036 0.000 1.025 234 A HN 0.775 nan 8.150 nan 0.000 0.490 235 N N -1.113 117.593 118.700 0.010 0.000 2.693 235 N HA -0.246 4.495 4.740 0.002 0.000 0.249 235 N C -0.422 174.984 175.510 -0.174 0.000 1.119 235 N CA 1.322 54.242 53.050 -0.217 0.000 0.717 235 N CB -1.282 37.066 38.487 -0.233 0.000 1.071 235 N HN 0.842 nan 8.380 nan 0.000 0.555 236 N N 0.144 118.797 118.700 -0.079 0.000 2.558 236 N HA 0.212 4.953 4.740 0.002 0.000 0.242 236 N C -1.068 174.385 175.510 -0.096 0.000 0.979 236 N CA -0.415 52.581 53.050 -0.090 0.000 0.931 236 N CB 0.904 39.347 38.487 -0.073 0.000 1.122 236 N HN 0.018 nan 8.380 nan 0.000 0.508 237 T N 2.518 117.024 114.554 -0.080 0.000 2.871 237 T HA 0.059 4.410 4.350 0.002 0.000 0.296 237 T C 0.069 174.643 174.700 -0.209 0.000 0.998 237 T CA -0.053 61.994 62.100 -0.088 0.000 1.162 237 T CB 0.229 69.091 68.868 -0.009 0.000 0.947 237 T HN 0.235 nan 8.240 nan 0.000 0.536 238 V N 4.234 123.879 119.914 -0.449 0.000 2.383 238 V HA 0.214 4.335 4.120 0.002 0.000 0.275 238 V C 0.672 176.619 176.094 -0.245 0.000 1.036 238 V CA -0.600 61.442 62.300 -0.429 0.000 0.889 238 V CB 1.626 33.031 31.823 -0.697 0.000 0.985 238 V HN 0.911 nan 8.190 nan 0.000 0.459 239 S N 4.579 120.223 115.700 -0.093 0.000 2.465 239 S HA 0.327 4.798 4.470 0.002 0.000 0.280 239 S C 0.934 175.560 174.600 0.043 0.000 1.232 239 S CA -0.319 57.872 58.200 -0.014 0.000 1.066 239 S CB 0.208 63.401 63.200 -0.011 0.000 0.929 239 S HN 0.606 nan 8.310 nan 0.000 0.494 240 L N 4.206 125.478 121.223 0.082 0.000 2.554 240 L HA 0.316 4.657 4.340 0.002 0.000 0.225 240 L C 1.440 178.347 176.870 0.062 0.000 1.104 240 L CA 0.313 55.214 54.840 0.101 0.000 0.866 240 L CB -0.678 41.466 42.059 0.142 0.000 1.047 240 L HN 0.920 nan 8.230 nan 0.000 0.468 241 G N 0.583 109.409 108.800 0.044 0.000 2.542 241 G HA2 -0.200 3.761 3.960 0.002 0.000 0.235 241 G HA3 -0.200 3.761 3.960 0.002 0.000 0.235 241 G C -0.170 174.749 174.900 0.032 0.000 1.286 241 G CA -0.354 44.765 45.100 0.032 0.000 0.904 241 G HN 0.409 nan 8.290 nan 0.000 0.577 242 A N -0.786 122.052 122.820 0.029 0.000 2.320 242 A HA 0.668 4.989 4.320 0.002 0.000 0.287 242 A C 0.104 177.707 177.584 0.032 0.000 1.181 242 A CA 0.287 52.341 52.037 0.028 0.000 0.831 242 A CB 0.979 19.995 19.000 0.026 0.000 1.102 242 A HN 1.807 nan 8.150 nan 0.000 0.513 243 V N 3.246 123.179 119.914 0.031 0.000 2.409 243 V HA 0.665 4.786 4.120 0.002 0.000 0.291 243 V C 0.887 177.006 176.094 0.041 0.000 1.020 243 V CA 0.228 62.549 62.300 0.036 0.000 0.848 243 V CB 1.197 33.035 31.823 0.026 0.000 0.990 243 V HN 1.154 nan 8.190 nan 0.000 0.430 244 G N 2.515 111.344 108.800 0.049 0.000 3.039 244 G HA2 0.375 4.336 3.960 0.002 0.000 0.159 244 G HA3 0.375 4.336 3.960 0.002 0.000 0.159 244 G C 1.042 175.993 174.900 0.085 0.000 1.284 244 G CA 0.567 45.700 45.100 0.055 0.000 0.996 244 G HN 0.576 nan 8.290 nan 0.000 0.592 245 T N -0.152 114.444 114.554 0.070 0.000 2.759 245 T HA -0.068 4.283 4.350 0.002 0.000 0.269 245 T C 1.664 176.382 174.700 0.030 0.000 1.042 245 T CA 1.409 63.549 62.100 0.066 0.000 1.140 245 T CB -0.281 68.600 68.868 0.021 0.000 0.864 245 T HN 0.418 nan 8.240 nan 0.000 0.455 246 S N 1.594 117.308 115.700 0.023 0.000 2.448 246 S HA 0.546 5.017 4.470 0.002 0.000 0.279 246 S C 0.344 174.962 174.600 0.029 0.000 1.195 246 S CA -0.867 57.332 58.200 -0.002 0.000 1.051 246 S CB -0.142 63.057 63.200 -0.001 0.000 0.948 246 S HN 0.605 nan 8.310 nan 0.000 0.493 247 A N 5.250 128.077 122.820 0.012 0.000 2.573 247 A HA 0.257 4.578 4.320 0.002 0.000 0.250 247 A C 0.161 177.772 177.584 0.044 0.000 1.049 247 A CA -0.072 52.003 52.037 0.065 0.000 0.767 247 A CB -0.241 18.769 19.000 0.016 0.000 0.965 247 A HN 0.804 nan 8.150 nan 0.000 0.514 248 V N 4.051 123.996 119.914 0.053 0.000 2.406 248 V HA 0.278 4.399 4.120 0.002 0.000 0.272 248 V C 0.988 177.101 176.094 0.030 0.000 1.043 248 V CA -0.093 62.230 62.300 0.038 0.000 0.915 248 V CB 1.294 33.144 31.823 0.046 0.000 0.988 248 V HN 1.009 nan 8.190 nan 0.000 0.466 249 S N 4.130 119.843 115.700 0.021 0.000 2.585 249 S HA 0.328 4.799 4.470 0.002 0.000 0.273 249 S C 0.902 175.507 174.600 0.009 0.000 1.339 249 S CA -0.484 57.722 58.200 0.011 0.000 1.028 249 S CB 0.567 63.771 63.200 0.006 0.000 0.906 249 S HN 0.635 nan 8.310 nan 0.000 0.528 250 L N 3.204 124.417 121.223 -0.017 0.000 2.567 250 L HA 0.241 4.582 4.340 0.002 0.000 0.225 250 L C 1.630 178.503 176.870 0.004 0.000 1.119 250 L CA 0.405 55.222 54.840 -0.038 0.000 0.871 250 L CB -0.785 41.160 42.059 -0.189 0.000 1.036 250 L HN 1.056 nan 8.230 nan 0.000 0.459 251 G N 1.838 110.639 108.800 0.002 0.000 2.350 251 G HA2 -0.280 3.681 3.960 0.002 0.000 0.298 251 G HA3 -0.280 3.681 3.960 0.002 0.000 0.298 251 G C 0.005 174.912 174.900 0.012 0.000 1.037 251 G CA -0.036 45.071 45.100 0.010 0.000 1.074 251 G HN 0.254 nan 8.290 nan 0.000 0.511 252 L N 0.378 121.599 121.223 -0.004 0.000 2.331 252 L HA 0.536 4.877 4.340 0.002 0.000 0.278 252 L C 0.671 177.533 176.870 -0.013 0.000 1.106 252 L CA -0.272 54.564 54.840 -0.005 0.000 0.824 252 L CB 1.282 43.324 42.059 -0.029 0.000 1.142 252 L HN 0.184 nan 8.230 nan 0.000 0.443 253 T N 1.802 116.350 114.554 -0.009 0.000 2.863 253 T HA 0.617 4.968 4.350 0.002 0.000 0.285 253 T C -0.175 174.500 174.700 -0.041 0.000 1.009 253 T CA -0.558 61.527 62.100 -0.025 0.000 0.989 253 T CB 1.918 70.778 68.868 -0.015 0.000 1.004 253 T HN 0.665 nan 8.240 nan 0.000 0.455 254 A N 3.795 126.567 122.820 -0.079 0.000 2.309 254 A HA 0.747 5.068 4.320 0.002 0.000 0.298 254 A C -0.013 177.474 177.584 -0.162 0.000 1.165 254 A CA -0.671 51.294 52.037 -0.121 0.000 0.821 254 A CB 0.334 19.226 19.000 -0.180 0.000 1.102 254 A HN 0.856 nan 8.150 nan 0.000 0.500 255 N N 0.298 118.903 118.700 -0.157 0.000 2.416 255 N HA 0.365 5.106 4.740 0.002 0.000 0.276 255 N C -1.817 173.590 175.510 -0.172 0.000 1.261 255 N CA -0.339 52.612 53.050 -0.164 0.000 0.790 255 N CB 1.373 39.842 38.487 -0.030 0.000 1.554 255 N HN 0.603 nan 8.380 nan 0.000 0.481 256 Y N 0.441 120.762 120.300 0.035 0.000 2.323 256 Y HA 0.580 5.131 4.550 0.002 0.000 0.331 256 Y C 0.442 176.364 175.900 0.037 0.000 1.092 256 Y CA -0.588 57.534 58.100 0.036 0.000 1.150 256 Y CB 1.466 39.944 38.460 0.031 0.000 1.200 256 Y HN 0.549 nan 8.280 nan 0.000 0.472 257 A N 3.886 126.831 122.820 0.208 0.000 2.454 257 A HA 0.725 5.046 4.320 0.002 0.000 0.302 257 A C -0.842 176.802 177.584 0.100 0.000 1.079 257 A CA -1.125 50.985 52.037 0.122 0.000 0.731 257 A CB 1.373 20.424 19.000 0.085 0.000 1.299 257 A HN 0.831 nan 8.150 nan 0.000 0.413 258 R N 0.200 120.740 120.500 0.065 0.000 2.490 258 R HA 0.489 4.830 4.340 0.002 0.000 0.278 258 R C -0.033 176.287 176.300 0.034 0.000 1.069 258 R CA 0.217 56.343 56.100 0.044 0.000 1.080 258 R CB 0.804 31.122 30.300 0.031 0.000 1.030 258 R HN 0.776 nan 8.270 nan 0.000 0.491 259 T N -0.774 113.797 114.554 0.028 0.000 3.043 259 T HA 0.294 4.645 4.350 0.002 0.000 0.272 259 T C 0.651 175.358 174.700 0.011 0.000 0.990 259 T CA 0.055 62.166 62.100 0.019 0.000 0.897 259 T CB 1.085 69.969 68.868 0.027 0.000 1.111 259 T HN 0.829 nan 8.240 nan 0.000 0.529 260 G N 0.631 109.437 108.800 0.010 0.000 2.570 260 G HA2 0.475 4.436 3.960 0.002 0.000 0.072 260 G HA3 0.475 4.436 3.960 0.002 0.000 0.072 260 G C 0.011 174.914 174.900 0.006 0.000 1.030 260 G CA -0.041 45.063 45.100 0.007 0.000 1.277 260 G HN 0.383 nan 8.290 nan 0.000 0.559 261 G N -0.190 108.614 108.800 0.006 0.000 2.531 261 G HA2 0.500 4.461 3.960 0.002 0.000 0.253 261 G HA3 0.500 4.461 3.960 0.002 0.000 0.253 261 G C 0.439 175.341 174.900 0.004 0.000 1.439 261 G CA 0.566 45.669 45.100 0.004 0.000 1.056 261 G HN 1.130 nan 8.290 nan 0.000 0.555 262 Q N -0.589 119.213 119.800 0.003 0.000 2.485 262 Q HA -0.017 4.324 4.340 0.002 0.000 0.348 262 Q C -0.585 175.414 176.000 -0.001 0.000 1.097 262 Q CA -0.097 55.706 55.803 0.001 0.000 1.079 262 Q CB 0.194 28.933 28.738 0.001 0.000 1.108 262 Q HN 0.079 nan 8.270 nan 0.000 0.400 263 V N 4.223 124.135 119.914 -0.004 0.000 2.530 263 V HA 0.186 4.307 4.120 0.002 0.000 0.282 263 V C 0.322 176.408 176.094 -0.014 0.000 1.048 263 V CA 0.099 62.392 62.300 -0.012 0.000 0.997 263 V CB 1.477 33.289 31.823 -0.018 0.000 0.987 263 V HN 0.927 nan 8.190 nan 0.000 0.477 264 T N 4.478 119.022 114.554 -0.016 0.000 2.863 264 T HA 0.652 5.003 4.350 0.002 0.000 0.285 264 T C 0.056 174.745 174.700 -0.019 0.000 1.009 264 T CA -0.125 61.968 62.100 -0.011 0.000 0.989 264 T CB 1.553 70.421 68.868 -0.002 0.000 1.004 264 T HN 0.937 nan 8.240 nan 0.000 0.455 265 A N 2.025 124.838 122.820 -0.011 0.000 2.425 265 A HA 0.785 5.106 4.320 0.002 0.000 0.242 265 A C 0.901 178.486 177.584 0.003 0.000 1.077 265 A CA 0.583 52.614 52.037 -0.010 0.000 0.781 265 A CB -0.335 18.668 19.000 0.004 0.000 1.020 265 A HN 1.370 nan 8.150 nan 0.000 0.494 266 G N 0.819 109.621 108.800 0.003 0.000 2.352 266 G HA2 0.189 4.150 3.960 0.002 0.000 0.283 266 G HA3 0.189 4.150 3.960 0.002 0.000 0.283 266 G C -1.340 173.573 174.900 0.022 0.000 1.308 266 G CA -0.879 44.241 45.100 0.035 0.000 0.892 266 G HN 0.804 nan 8.290 nan 0.000 0.504 267 N N -0.310 118.420 118.700 0.050 0.000 2.518 267 N HA 0.485 5.226 4.740 0.002 0.000 0.283 267 N C -0.470 175.044 175.510 0.007 0.000 1.119 267 N CA -0.085 52.970 53.050 0.008 0.000 0.983 267 N CB 2.051 40.516 38.487 -0.037 0.000 1.139 267 N HN 0.439 nan 8.380 nan 0.000 0.465 268 V N 2.285 122.207 119.914 0.013 0.000 2.376 268 V HA 0.327 4.448 4.120 0.002 0.000 0.287 268 V C -0.368 175.760 176.094 0.057 0.000 1.015 268 V CA -0.629 61.707 62.300 0.060 0.000 0.834 268 V CB 0.964 32.876 31.823 0.148 0.000 1.001 268 V HN 0.543 nan 8.190 nan 0.000 0.428 269 Q N 2.832 122.652 119.800 0.034 0.000 2.285 269 Q HA 0.715 5.056 4.340 0.002 0.000 0.269 269 Q C -0.593 175.419 176.000 0.020 0.000 1.030 269 Q CA -0.355 55.452 55.803 0.007 0.000 0.788 269 Q CB 2.716 31.436 28.738 -0.030 0.000 1.266 269 Q HN 0.867 nan 8.270 nan 0.000 0.438 270 S N 2.037 117.741 115.700 0.007 0.000 2.595 270 S HA 0.810 5.281 4.470 0.002 0.000 0.281 270 S C -1.170 173.408 174.600 -0.037 0.000 1.117 270 S CA -0.608 57.597 58.200 0.008 0.000 0.873 270 S CB 1.236 64.465 63.200 0.048 0.000 1.108 270 S HN 0.467 nan 8.310 nan 0.000 0.477 271 I N 1.998 122.542 120.570 -0.042 0.000 2.418 271 I HA 0.540 4.711 4.170 0.002 0.000 0.287 271 I C -0.912 175.135 176.117 -0.116 0.000 1.008 271 I CA -0.282 60.978 61.300 -0.067 0.000 1.104 271 I CB 1.608 39.592 38.000 -0.027 0.000 1.264 271 I HN 0.683 nan 8.210 nan 0.000 0.438 272 I N 4.712 125.160 120.570 -0.203 0.000 2.530 272 I HA 0.591 4.762 4.170 0.002 0.000 0.297 272 I C 0.637 176.650 176.117 -0.174 0.000 1.011 272 I CA -0.484 60.617 61.300 -0.332 0.000 1.107 272 I CB 2.018 39.633 38.000 -0.643 0.000 1.285 272 I HN 0.622 nan 8.210 nan 0.000 0.436 273 G N 4.083 112.832 108.800 -0.085 0.000 2.476 273 G HA2 0.554 4.515 3.960 0.002 0.000 0.286 273 G HA3 0.554 4.515 3.960 0.002 0.000 0.286 273 G C -0.956 173.914 174.900 -0.049 0.000 1.177 273 G CA -0.264 44.817 45.100 -0.033 0.000 0.870 273 G HN 0.361 nan 8.290 nan 0.000 0.528 274 V N 0.972 120.852 119.914 -0.057 0.000 2.398 274 V HA 0.304 4.425 4.120 0.002 0.000 0.282 274 V C -0.113 175.865 176.094 -0.193 0.000 1.014 274 V CA -0.697 61.527 62.300 -0.125 0.000 0.838 274 V CB 1.318 33.063 31.823 -0.130 0.000 1.018 274 V HN 0.745 nan 8.190 nan 0.000 0.432 275 T N 5.700 120.030 114.554 -0.373 0.000 2.733 275 T HA 0.572 4.923 4.350 0.002 0.000 0.294 275 T C -0.394 174.049 174.700 -0.427 0.000 0.956 275 T CA 0.064 61.909 62.100 -0.426 0.000 0.987 275 T CB 0.160 68.514 68.868 -0.858 0.000 0.920 275 T HN 0.273 nan 8.240 nan 0.000 0.470 276 F N 2.505 122.362 119.950 -0.156 0.000 2.404 276 F HA 0.475 5.003 4.527 0.001 0.000 0.345 276 F C 0.288 175.980 175.800 -0.180 0.000 1.110 276 F CA -0.774 57.132 58.000 -0.157 0.000 1.130 276 F CB 1.120 40.028 39.000 -0.154 0.000 1.129 276 F HN 0.183 nan 8.300 nan 0.000 0.500 277 V N 4.452 124.313 119.914 -0.089 0.000 2.417 277 V HA 0.294 4.415 4.120 0.002 0.000 0.291 277 V C -0.713 175.297 176.094 -0.141 0.000 1.024 277 V CA -1.127 61.161 62.300 -0.020 0.000 0.861 277 V CB 0.924 32.763 31.823 0.028 0.000 0.985 277 V HN 0.476 nan 8.190 nan 0.000 0.436 278 Y N 2.497 122.834 120.300 0.062 0.000 2.310 278 Y HA 0.380 4.931 4.550 0.002 0.000 0.326 278 Y C 0.718 176.644 175.900 0.043 0.000 1.151 278 Y CA 0.053 58.182 58.100 0.049 0.000 1.195 278 Y CB 0.914 39.392 38.460 0.030 0.000 1.210 278 Y HN 0.608 nan 8.280 nan 0.000 0.483 279 Q N 0.000 119.882 119.800 0.137 0.000 2.315 279 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 279 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 279 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481