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 1iye_1_B DATA FIRST_RESID 4 DATA SEQUENCE KADYIWFNGE MVRWEDAKVH VMSHALHYGT SVFEGIRCYD SHKGPVVFRH DATA SEQUENCE REHMQRLHDS AKIYRFPVSQ SIDELMEACR DVIRKNNLTS AYIRPLIFVG DATA SEQUENCE DVGMGVNPPA GYSTDVIIAA FPWGAYLGAE ALEQGIDAMV SSWNRAAPNT DATA SEQUENCE IPTAAKAGGN YLSSLLVGSE ARRHGYQEGI ALDVNGYISE GAGENLFEVK DATA SEQUENCE DGVLFTPPFT SSALPGITRD AIIKLAKELG IEVREQVLSR ESLYLADEVF DATA SEQUENCE MSGTAAEITP VRSVDGIQVG EGRCGPVTKR IQQAFFGLFT GETEDKWGWL DATA SEQUENCE DQVN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.102 176.600 -0.830 0.000 0.988 4 K CA 0.000 55.535 56.287 -1.253 0.000 0.838 4 K CB 0.000 31.794 32.500 -1.177 0.000 1.064 5 A N 0.659 122.872 122.820 -1.012 0.000 3.005 5 A HA 0.509 4.830 4.320 0.002 0.000 0.282 5 A C -0.799 176.760 177.584 -0.042 0.000 1.218 5 A CA -0.248 51.672 52.037 -0.195 0.000 0.703 5 A CB 0.718 19.836 19.000 0.197 0.000 1.387 5 A HN 0.734 nan 8.150 nan 0.000 0.592 6 D N -1.686 118.857 120.400 0.237 0.000 2.463 6 D HA 0.214 4.855 4.640 0.002 0.000 0.237 6 D C -0.698 175.877 176.300 0.458 0.000 1.013 6 D CA 1.349 55.538 54.000 0.315 0.000 0.910 6 D CB 0.276 41.285 40.800 0.348 0.000 1.080 6 D HN 0.366 nan 8.370 nan 0.000 0.498 7 Y N -0.040 120.431 120.300 0.284 0.000 2.524 7 Y HA 0.562 5.112 4.550 0.001 0.000 0.344 7 Y C 0.005 176.086 175.900 0.301 0.000 1.012 7 Y CA -0.911 57.346 58.100 0.263 0.000 1.068 7 Y CB 2.100 40.678 38.460 0.196 0.000 1.249 7 Y HN -0.319 nan 8.280 nan 0.000 0.468 8 I N 1.008 121.811 120.570 0.389 0.000 2.569 8 I HA 0.142 4.313 4.170 0.002 0.000 0.290 8 I C -1.393 174.917 176.117 0.321 0.000 1.088 8 I CA -0.841 60.614 61.300 0.257 0.000 1.047 8 I CB 1.966 39.960 38.000 -0.010 0.000 1.237 8 I HN 0.652 nan 8.210 nan 0.000 0.421 9 W N 7.723 129.112 121.300 0.148 0.000 2.304 9 W HA 0.368 5.028 4.660 0.001 0.000 0.313 9 W C -1.365 175.274 176.519 0.201 0.000 1.323 9 W CA -0.119 57.326 57.345 0.166 0.000 1.223 9 W CB 0.579 30.113 29.460 0.124 0.000 1.237 9 W HN 0.297 nan 8.180 nan 0.000 0.535 10 F N 8.109 127.807 119.950 -0.419 0.000 2.671 10 F HA 0.152 4.679 4.527 0.001 0.000 0.332 10 F C 0.065 175.462 175.800 -0.672 0.000 1.189 10 F CA -1.166 56.614 58.000 -0.367 0.000 0.988 10 F CB 0.748 39.643 39.000 -0.174 0.000 1.258 10 F HN 0.411 nan 8.300 nan 0.000 0.471 11 N N 4.455 123.015 118.700 -0.234 0.000 2.705 11 N HA -0.214 4.527 4.740 0.002 0.000 0.255 11 N C 0.809 175.950 175.510 -0.615 0.000 1.008 11 N CA 1.558 54.394 53.050 -0.357 0.000 0.742 11 N CB -0.927 37.486 38.487 -0.123 0.000 0.906 11 N HN 1.221 nan 8.380 nan 0.000 0.541 12 G N -0.790 107.231 108.800 -1.299 0.000 2.225 12 G HA2 -0.324 3.637 3.960 0.002 0.000 0.254 12 G HA3 -0.324 3.637 3.960 0.002 0.000 0.254 12 G C -0.197 174.416 174.900 -0.479 0.000 0.988 12 G CA 0.774 45.545 45.100 -0.548 0.000 0.625 12 G HN 0.808 nan 8.290 nan 0.000 0.527 13 E N 0.034 119.824 120.200 -0.684 0.000 2.288 13 E HA 0.726 5.077 4.350 0.002 0.000 0.268 13 E C -0.193 176.262 176.600 -0.243 0.000 0.885 13 E CA -1.472 54.738 56.400 -0.316 0.000 0.767 13 E CB 1.270 30.847 29.700 -0.204 0.000 1.220 13 E HN -0.020 nan 8.360 nan 0.000 0.427 14 M N 3.114 122.740 119.600 0.044 0.000 2.383 14 M HA 0.198 4.679 4.480 0.002 0.000 0.337 14 M C -0.623 175.794 176.300 0.195 0.000 1.422 14 M CA -0.360 55.089 55.300 0.248 0.000 1.333 14 M CB 0.181 33.032 32.600 0.418 0.000 1.488 14 M HN 0.458 nan 8.290 nan 0.000 0.454 15 V N 4.126 124.109 119.914 0.116 0.000 2.973 15 V HA 0.475 4.596 4.120 0.002 0.000 0.314 15 V C 0.547 176.629 176.094 -0.019 0.000 1.066 15 V CA -1.025 61.286 62.300 0.018 0.000 1.021 15 V CB 1.608 33.443 31.823 0.020 0.000 1.076 15 V HN 0.819 nan 8.190 nan 0.000 0.462 16 R N 1.516 121.946 120.500 -0.118 0.000 2.582 16 R HA 0.103 4.444 4.340 0.002 0.000 0.271 16 R C 1.125 177.473 176.300 0.080 0.000 1.078 16 R CA -0.298 55.723 56.100 -0.132 0.000 1.127 16 R CB 0.564 30.768 30.300 -0.160 0.000 1.038 16 R HN 0.872 nan 8.270 nan 0.000 0.500 17 W N 2.662 123.951 121.300 -0.018 0.000 2.290 17 W HA -0.285 4.376 4.660 0.003 0.000 0.328 17 W C 0.816 177.341 176.519 0.010 0.000 1.272 17 W CA 2.446 59.806 57.345 0.025 0.000 1.262 17 W CB -0.250 29.224 29.460 0.024 0.000 1.151 17 W HN 0.811 nan 8.180 nan 0.000 0.473 18 E N -0.033 120.349 120.200 0.303 0.000 2.331 18 E HA -0.193 4.158 4.350 0.002 0.000 0.199 18 E C 1.350 177.993 176.600 0.072 0.000 1.008 18 E CA 1.613 58.120 56.400 0.179 0.000 0.843 18 E CB -0.482 29.295 29.700 0.128 0.000 0.761 18 E HN 0.238 nan 8.360 nan 0.000 0.507 19 D N -0.194 120.236 120.400 0.049 0.000 2.350 19 D HA 0.079 4.720 4.640 0.002 0.000 0.213 19 D C 0.132 176.477 176.300 0.076 0.000 1.031 19 D CA 0.260 54.279 54.000 0.032 0.000 0.861 19 D CB 0.226 41.026 40.800 -0.000 0.000 0.926 19 D HN 0.093 nan 8.370 nan 0.000 0.520 20 A N 1.491 124.351 122.820 0.068 0.000 2.981 20 A HA 0.209 4.530 4.320 0.002 0.000 0.280 20 A C 0.282 177.918 177.584 0.086 0.000 1.743 20 A CA 0.057 52.192 52.037 0.164 0.000 1.430 20 A CB -0.456 18.488 19.000 -0.094 0.000 1.085 20 A HN -0.069 nan 8.150 nan 0.000 0.597 21 K N -0.128 120.408 120.400 0.226 0.000 2.340 21 K HA 0.735 5.056 4.320 0.002 0.000 0.244 21 K C -0.590 176.162 176.600 0.254 0.000 0.973 21 K CA -0.760 55.607 56.287 0.134 0.000 0.828 21 K CB 2.601 35.140 32.500 0.065 0.000 1.226 21 K HN 0.386 nan 8.250 nan 0.000 0.437 22 V N -2.248 117.767 119.914 0.169 0.000 3.130 22 V HA 0.430 4.550 4.120 0.002 0.000 0.310 22 V C -0.584 175.607 176.094 0.163 0.000 1.158 22 V CA -1.138 61.307 62.300 0.240 0.000 1.029 22 V CB 1.467 33.494 31.823 0.340 0.000 1.057 22 V HN 0.833 nan 8.190 nan 0.000 0.436 23 H N 0.594 119.728 119.070 0.107 0.000 2.790 23 H HA 0.354 4.911 4.556 0.002 0.000 0.358 23 H C 1.169 176.539 175.328 0.071 0.000 1.103 23 H CA 0.941 57.032 56.048 0.071 0.000 1.426 23 H CB 1.875 31.674 29.762 0.062 0.000 1.424 23 H HN 0.778 nan 8.280 nan 0.000 0.599 24 V N 1.849 121.549 119.914 -0.357 0.000 3.078 24 V HA -0.105 4.016 4.120 0.002 0.000 0.265 24 V C 1.240 177.434 176.094 0.165 0.000 1.122 24 V CA 1.149 63.380 62.300 -0.114 0.000 1.141 24 V CB -0.351 31.362 31.823 -0.184 0.000 0.735 24 V HN 0.652 nan 8.190 nan 0.000 0.498 25 M N 0.818 120.628 119.600 0.351 0.000 2.493 25 M HA 0.333 4.814 4.480 0.002 0.000 0.244 25 M C 0.693 177.071 176.300 0.131 0.000 1.182 25 M CA 0.044 55.505 55.300 0.268 0.000 0.981 25 M CB -0.554 32.218 32.600 0.286 0.000 1.551 25 M HN 0.337 nan 8.290 nan 0.000 0.476 26 S N 0.484 116.315 115.700 0.219 0.000 2.533 26 S HA -0.005 4.466 4.470 0.002 0.000 0.282 26 S C 1.231 175.950 174.600 0.199 0.000 1.304 26 S CA -0.073 58.260 58.200 0.221 0.000 1.063 26 S CB 0.721 64.084 63.200 0.272 0.000 0.881 26 S HN 0.445 nan 8.310 nan 0.000 0.493 27 H N 3.957 123.081 119.070 0.090 0.000 2.267 27 H HA -0.247 4.310 4.556 0.002 0.000 0.291 27 H C 2.145 177.566 175.328 0.156 0.000 1.094 27 H CA 2.546 58.668 56.048 0.124 0.000 1.227 27 H CB -0.373 29.450 29.762 0.101 0.000 1.351 27 H HN 0.766 nan 8.280 nan 0.000 0.483 28 A N -0.168 122.808 122.820 0.260 0.000 2.032 28 A HA -0.166 4.155 4.320 0.002 0.000 0.221 28 A C 2.350 179.949 177.584 0.026 0.000 1.165 28 A CA 1.660 53.783 52.037 0.143 0.000 0.645 28 A CB -0.796 18.292 19.000 0.148 0.000 0.807 28 A HN 0.447 nan 8.150 nan 0.000 0.453 29 L N -1.225 120.018 121.223 0.034 0.000 2.291 29 L HA -0.078 4.263 4.340 0.002 0.000 0.214 29 L C 2.082 178.841 176.870 -0.186 0.000 1.120 29 L CA 1.691 56.496 54.840 -0.059 0.000 0.799 29 L CB -0.375 41.672 42.059 -0.020 0.000 0.925 29 L HN 0.574 nan 8.230 nan 0.000 0.446 30 H N -3.425 115.415 119.070 -0.384 0.000 2.729 30 H HA 0.129 4.686 4.556 0.002 0.000 0.263 30 H C 0.507 175.376 175.328 -0.765 0.000 0.961 30 H CA 0.722 56.362 56.048 -0.680 0.000 1.217 30 H CB 0.539 29.626 29.762 -1.124 0.000 1.447 30 H HN 0.346 nan 8.280 nan 0.000 0.496 31 Y N -0.357 119.917 120.300 -0.043 0.000 2.675 31 Y HA 0.287 4.840 4.550 0.004 0.000 0.248 31 Y C 1.499 177.402 175.900 0.005 0.000 1.161 31 Y CA 0.008 58.068 58.100 -0.068 0.000 1.203 31 Y CB 1.306 39.632 38.460 -0.224 0.000 1.262 31 Y HN 0.189 nan 8.280 nan 0.000 0.544 32 G N 1.565 110.428 108.800 0.106 0.000 2.203 32 G HA2 -0.350 3.611 3.960 0.002 0.000 0.263 32 G HA3 -0.350 3.611 3.960 0.002 0.000 0.263 32 G C 0.305 175.292 174.900 0.144 0.000 1.012 32 G CA 0.809 45.971 45.100 0.103 0.000 0.749 32 G HN 0.405 nan 8.290 nan 0.000 0.512 33 T N -0.759 113.911 114.554 0.194 0.000 3.781 33 T HA 0.596 4.947 4.350 0.002 0.000 0.286 33 T C 0.355 175.082 174.700 0.047 0.000 1.277 33 T CA 0.409 62.650 62.100 0.235 0.000 1.136 33 T CB 0.507 69.599 68.868 0.373 0.000 1.202 33 T HN 1.584 nan 8.240 nan 0.000 0.884 34 S N 0.634 116.427 115.700 0.155 0.000 2.596 34 S HA 0.793 5.264 4.470 0.002 0.000 0.270 34 S C -0.748 174.050 174.600 0.330 0.000 1.155 34 S CA -0.785 57.522 58.200 0.178 0.000 0.827 34 S CB 1.719 65.020 63.200 0.169 0.000 1.130 34 S HN 1.124 nan 8.310 nan 0.000 0.467 35 V N -0.230 119.899 119.914 0.357 0.000 2.789 35 V HA 1.005 5.126 4.120 0.002 0.000 0.311 35 V C -0.744 175.565 176.094 0.359 0.000 1.073 35 V CA -0.975 61.522 62.300 0.328 0.000 0.921 35 V CB 0.629 32.637 31.823 0.309 0.000 1.009 35 V HN 1.426 nan 8.190 nan 0.000 0.426 36 F N 0.129 120.154 119.950 0.125 0.000 2.869 36 F HA 1.000 5.528 4.527 0.001 0.000 0.325 36 F C -0.731 175.129 175.800 0.100 0.000 1.184 36 F CA -0.737 57.318 58.000 0.091 0.000 0.951 36 F CB 1.536 40.556 39.000 0.034 0.000 1.421 36 F HN 0.539 nan 8.300 nan 0.000 0.501 37 E N -0.465 119.891 120.200 0.260 0.000 2.446 37 E HA 0.593 4.944 4.350 0.002 0.000 0.276 37 E C -1.425 175.297 176.600 0.204 0.000 0.969 37 E CA -0.968 55.518 56.400 0.143 0.000 0.800 37 E CB 2.085 31.869 29.700 0.141 0.000 1.341 37 E HN 1.042 nan 8.360 nan 0.000 0.460 38 G N 0.869 109.727 108.800 0.097 0.000 2.683 38 G HA2 0.691 4.652 3.960 0.002 0.000 0.299 38 G HA3 0.691 4.652 3.960 0.002 0.000 0.299 38 G C -0.748 173.897 174.900 -0.424 0.000 1.432 38 G CA -0.350 44.706 45.100 -0.073 0.000 0.978 38 G HN 0.246 nan 8.290 nan 0.000 0.513 39 I N 1.011 121.141 120.570 -0.733 0.000 2.769 39 I HA 0.553 4.724 4.170 0.002 0.000 0.298 39 I C -0.310 175.523 176.117 -0.473 0.000 1.128 39 I CA -1.013 59.901 61.300 -0.643 0.000 1.031 39 I CB 2.952 40.622 38.000 -0.550 0.000 1.235 39 I HN 0.220 nan 8.210 nan 0.000 0.423 40 R N 2.360 122.749 120.500 -0.185 0.000 2.637 40 R HA 0.593 4.934 4.340 0.002 0.000 0.291 40 R C -1.400 174.846 176.300 -0.089 0.000 0.963 40 R CA -0.587 55.431 56.100 -0.138 0.000 0.901 40 R CB 2.249 32.486 30.300 -0.104 0.000 1.160 40 R HN 0.688 nan 8.270 nan 0.000 0.457 41 C N 4.390 123.572 119.300 -0.196 0.000 2.322 41 C HA 0.574 5.035 4.460 0.002 0.000 0.324 41 C C -0.963 173.915 174.990 -0.187 0.000 1.284 41 C CA -0.554 58.409 59.018 -0.091 0.000 1.606 41 C CB -0.432 27.245 27.740 -0.105 0.000 2.251 41 C HN 0.717 nan 8.230 nan 0.000 0.502 42 Y N 2.979 123.210 120.300 -0.113 0.000 2.446 42 Y HA 0.409 4.959 4.550 0.001 0.000 0.338 42 Y C 0.522 176.378 175.900 -0.073 0.000 1.055 42 Y CA -0.252 57.712 58.100 -0.227 0.000 1.101 42 Y CB 0.840 38.859 38.460 -0.735 0.000 1.221 42 Y HN 0.613 nan 8.280 nan 0.000 0.460 43 D N 1.331 121.791 120.400 0.101 0.000 2.264 43 D HA 0.325 4.966 4.640 0.002 0.000 0.250 43 D C -0.474 175.937 176.300 0.184 0.000 1.113 43 D CA 0.257 54.322 54.000 0.109 0.000 0.871 43 D CB 1.127 41.967 40.800 0.067 0.000 1.167 43 D HN 0.639 nan 8.370 nan 0.000 0.447 44 S N 1.401 117.223 115.700 0.203 0.000 2.806 44 S HA 0.241 4.712 4.470 0.002 0.000 0.306 44 S C 0.979 175.711 174.600 0.219 0.000 1.167 44 S CA -0.625 57.753 58.200 0.296 0.000 0.847 44 S CB 0.692 64.144 63.200 0.420 0.000 1.216 44 S HN 0.640 nan 8.310 nan 0.000 0.532 45 H N -0.635 118.503 119.070 0.114 0.000 2.561 45 H HA 0.340 4.897 4.556 0.002 0.000 0.278 45 H C 0.815 176.181 175.328 0.064 0.000 1.014 45 H CA 0.798 56.890 56.048 0.073 0.000 1.211 45 H CB -0.235 29.560 29.762 0.055 0.000 1.365 45 H HN 0.459 nan 8.280 nan 0.000 0.594 46 K N 0.580 120.775 120.400 -0.343 0.000 2.564 46 K HA 0.268 4.589 4.320 0.002 0.000 0.205 46 K C 0.304 176.856 176.600 -0.079 0.000 1.053 46 K CA 0.123 56.237 56.287 -0.287 0.000 1.072 46 K CB 1.539 33.793 32.500 -0.410 0.000 0.822 46 K HN 0.536 nan 8.250 nan 0.000 0.497 47 G N 2.555 111.350 108.800 -0.008 0.000 2.681 47 G HA2 -0.207 3.754 3.960 0.002 0.000 0.220 47 G HA3 -0.207 3.754 3.960 0.002 0.000 0.220 47 G C -2.807 172.131 174.900 0.062 0.000 1.353 47 G CA -1.034 44.083 45.100 0.028 0.000 0.872 47 G HN 0.036 nan 8.290 nan 0.000 0.557 48 P HA 0.424 nan 4.420 nan 0.000 0.271 48 P C 0.030 177.387 177.300 0.095 0.000 1.226 48 P CA 0.652 63.793 63.100 0.070 0.000 0.765 48 P CB 0.954 32.675 31.700 0.036 0.000 0.835 49 V N 2.136 122.144 119.914 0.155 0.000 2.709 49 V HA 0.461 4.582 4.120 0.002 0.000 0.308 49 V C -0.294 175.938 176.094 0.229 0.000 1.062 49 V CA -1.085 61.337 62.300 0.204 0.000 0.901 49 V CB 1.993 33.995 31.823 0.297 0.000 1.003 49 V HN 0.172 nan 8.190 nan 0.000 0.425 50 V N 5.040 125.048 119.914 0.157 0.000 2.406 50 V HA 0.341 4.462 4.120 0.002 0.000 0.272 50 V C -0.053 176.202 176.094 0.268 0.000 1.043 50 V CA -0.182 62.165 62.300 0.078 0.000 0.915 50 V CB 0.993 32.646 31.823 -0.284 0.000 0.988 50 V HN 0.810 nan 8.190 nan 0.000 0.466 51 F N 6.265 126.340 119.950 0.209 0.000 2.472 51 F HA 0.372 4.900 4.527 0.002 0.000 0.364 51 F C 1.309 177.249 175.800 0.234 0.000 1.090 51 F CA -0.729 57.438 58.000 0.280 0.000 1.188 51 F CB -0.133 39.098 39.000 0.384 0.000 1.105 51 F HN 0.605 nan 8.300 nan 0.000 0.536 52 R N 4.380 124.640 120.500 -0.400 0.000 3.225 52 R HA -0.327 4.014 4.340 0.002 0.000 0.245 52 R C 1.226 177.582 176.300 0.094 0.000 0.928 52 R CA 1.092 57.006 56.100 -0.310 0.000 0.632 52 R CB -2.243 27.613 30.300 -0.740 0.000 1.038 52 R HN 0.931 nan 8.270 nan 0.000 0.461 53 H N 0.768 119.858 119.070 0.033 0.000 2.267 53 H HA -0.166 4.391 4.556 0.002 0.000 0.297 53 H C 2.385 177.735 175.328 0.038 0.000 1.080 53 H CA 1.918 57.996 56.048 0.050 0.000 1.278 53 H CB 0.187 29.969 29.762 0.033 0.000 1.365 53 H HN 0.406 nan 8.280 nan 0.000 0.489 54 R N 0.457 120.993 120.500 0.061 0.000 2.091 54 R HA -0.165 4.176 4.340 0.002 0.000 0.238 54 R C 2.121 178.401 176.300 -0.033 0.000 1.136 54 R CA 1.988 58.053 56.100 -0.058 0.000 0.959 54 R CB 0.040 30.306 30.300 -0.058 0.000 0.856 54 R HN 0.407 nan 8.270 nan 0.000 0.437 55 E N -0.880 119.305 120.200 -0.025 0.000 2.085 55 E HA -0.203 4.148 4.350 0.002 0.000 0.194 55 E C 1.845 178.369 176.600 -0.126 0.000 0.994 55 E CA 1.879 58.218 56.400 -0.102 0.000 0.801 55 E CB -0.204 29.380 29.700 -0.193 0.000 0.743 55 E HN 0.528 nan 8.360 nan 0.000 0.453 56 H N -0.974 118.077 119.070 -0.033 0.000 2.357 56 H HA -0.024 4.533 4.556 0.002 0.000 0.301 56 H C 1.701 177.033 175.328 0.006 0.000 1.082 56 H CA 1.463 57.506 56.048 -0.008 0.000 1.342 56 H CB 0.092 29.866 29.762 0.020 0.000 1.389 56 H HN 0.073 nan 8.280 nan 0.000 0.511 57 M N 0.102 119.771 119.600 0.116 0.000 2.296 57 M HA -0.125 4.356 4.480 0.002 0.000 0.265 57 M C 2.130 178.426 176.300 -0.006 0.000 1.064 57 M CA 1.161 56.490 55.300 0.048 0.000 1.109 57 M CB -0.563 32.004 32.600 -0.055 0.000 1.396 57 M HN 0.297 nan 8.290 nan 0.000 0.430 58 Q N 0.670 120.437 119.800 -0.056 0.000 2.083 58 Q HA -0.101 4.240 4.340 0.002 0.000 0.198 58 Q C 2.094 178.101 176.000 0.012 0.000 0.969 58 Q CA 1.702 57.465 55.803 -0.068 0.000 0.838 58 Q CB -0.285 28.406 28.738 -0.078 0.000 0.900 58 Q HN 0.450 nan 8.270 nan 0.000 0.436 59 R N -0.501 119.990 120.500 -0.015 0.000 2.092 59 R HA -0.048 4.293 4.340 0.002 0.000 0.231 59 R C 2.217 178.545 176.300 0.048 0.000 1.119 59 R CA 1.044 57.131 56.100 -0.021 0.000 0.970 59 R CB -0.362 29.884 30.300 -0.090 0.000 0.864 59 R HN 0.409 nan 8.270 nan 0.000 0.440 60 L N 0.254 121.537 121.223 0.100 0.000 2.042 60 L HA -0.229 4.112 4.340 0.002 0.000 0.210 60 L C 1.939 178.923 176.870 0.190 0.000 1.076 60 L CA 1.871 56.801 54.840 0.149 0.000 0.749 60 L CB -0.402 41.772 42.059 0.191 0.000 0.893 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 H N -0.128 118.968 119.070 0.045 0.000 2.357 61 H HA -0.152 4.405 4.556 0.002 0.000 0.301 61 H C 1.946 177.298 175.328 0.040 0.000 1.082 61 H CA 1.615 57.691 56.048 0.047 0.000 1.342 61 H CB -0.118 29.658 29.762 0.023 0.000 1.389 61 H HN 0.330 nan 8.280 nan 0.000 0.511 62 D N -0.442 120.041 120.400 0.139 0.000 2.123 62 D HA -0.119 4.522 4.640 0.002 0.000 0.196 62 D C 2.248 178.575 176.300 0.045 0.000 0.992 62 D CA 1.281 55.316 54.000 0.058 0.000 0.833 62 D CB -0.269 40.537 40.800 0.010 0.000 0.954 62 D HN 0.234 nan 8.370 nan 0.000 0.455 63 S N 0.538 116.281 115.700 0.071 0.000 2.356 63 S HA -0.146 4.325 4.470 0.002 0.000 0.223 63 S C 2.142 176.835 174.600 0.156 0.000 1.032 63 S CA 1.209 59.475 58.200 0.110 0.000 1.005 63 S CB -0.295 62.974 63.200 0.116 0.000 0.867 63 S HN 0.379 nan 8.310 nan 0.000 0.449 64 A N 1.707 124.623 122.820 0.160 0.000 1.908 64 A HA -0.183 4.138 4.320 0.002 0.000 0.218 64 A C 2.021 179.637 177.584 0.053 0.000 1.181 64 A CA 2.031 54.183 52.037 0.192 0.000 0.627 64 A CB -0.598 18.505 19.000 0.172 0.000 0.818 64 A HN 0.500 nan 8.150 nan 0.000 0.445 65 K N -0.194 120.221 120.400 0.025 0.000 2.063 65 K HA -0.121 4.200 4.320 0.002 0.000 0.208 65 K C 1.758 178.314 176.600 -0.074 0.000 1.048 65 K CA 1.732 58.010 56.287 -0.014 0.000 0.928 65 K CB -0.359 32.142 32.500 -0.000 0.000 0.713 65 K HN 0.522 nan 8.250 nan 0.000 0.442 66 I N -0.089 120.420 120.570 -0.101 0.000 2.286 66 I HA -0.263 3.908 4.170 0.002 0.000 0.248 66 I C 1.374 177.250 176.117 -0.402 0.000 1.115 66 I CA 1.306 62.467 61.300 -0.232 0.000 1.392 66 I CB -0.158 37.686 38.000 -0.261 0.000 1.065 66 I HN 0.207 nan 8.210 nan 0.000 0.418 67 Y N 0.336 120.428 120.300 -0.347 0.000 2.466 67 Y HA 0.180 4.731 4.550 0.002 0.000 0.272 67 Y C 0.754 176.357 175.900 -0.495 0.000 1.169 67 Y CA -0.158 57.594 58.100 -0.581 0.000 1.285 67 Y CB 0.130 37.840 38.460 -1.251 0.000 1.078 67 Y HN 0.018 nan 8.280 nan 0.000 0.523 68 R N -1.260 119.144 120.500 -0.161 0.000 3.651 68 R HA -0.188 4.153 4.340 0.002 0.000 0.292 68 R C -1.250 175.144 176.300 0.156 0.000 1.161 68 R CA 0.102 56.198 56.100 -0.007 0.000 0.787 68 R CB -2.613 27.700 30.300 0.021 0.000 1.249 68 R HN 0.053 nan 8.270 nan 0.000 0.476 69 F N 2.453 122.485 119.950 0.137 0.000 2.467 69 F HA 0.230 4.758 4.527 0.001 0.000 0.362 69 F C -1.083 174.695 175.800 -0.036 0.000 1.090 69 F CA -2.888 55.179 58.000 0.111 0.000 1.202 69 F CB 0.081 39.164 39.000 0.139 0.000 1.113 69 F HN -0.108 nan 8.300 nan 0.000 0.541 70 P HA 0.165 nan 4.420 nan 0.000 0.276 70 P C -0.856 176.395 177.300 -0.082 0.000 1.243 70 P CA -0.025 63.014 63.100 -0.103 0.000 0.768 70 P CB 1.441 32.977 31.700 -0.273 0.000 0.856 71 V N 3.424 123.290 119.914 -0.080 0.000 2.378 71 V HA 0.125 4.246 4.120 0.002 0.000 0.288 71 V C 1.603 177.665 176.094 -0.053 0.000 1.016 71 V CA -0.074 62.169 62.300 -0.095 0.000 0.840 71 V CB 1.168 32.843 31.823 -0.246 0.000 0.994 71 V HN 0.683 nan 8.190 nan 0.000 0.431 72 S N 3.204 118.896 115.700 -0.014 0.000 2.527 72 S HA 0.100 4.571 4.470 0.002 0.000 0.222 72 S C 0.586 175.228 174.600 0.069 0.000 0.985 72 S CA -0.082 58.129 58.200 0.018 0.000 0.921 72 S CB 0.025 63.233 63.200 0.013 0.000 0.772 72 S HN 0.734 nan 8.310 nan 0.000 0.529 73 Q N 2.403 122.264 119.800 0.102 0.000 2.222 73 Q HA 0.596 4.936 4.340 0.002 0.000 0.252 73 Q C 0.044 176.164 176.000 0.200 0.000 0.926 73 Q CA -0.345 55.548 55.803 0.150 0.000 0.899 73 Q CB 1.704 30.555 28.738 0.189 0.000 1.250 73 Q HN 0.461 nan 8.270 nan 0.000 0.441 74 S N 0.846 116.633 115.700 0.145 0.000 2.669 74 S HA 0.363 4.834 4.470 0.002 0.000 0.270 74 S C 0.998 175.607 174.600 0.015 0.000 1.225 74 S CA -0.664 57.609 58.200 0.121 0.000 0.991 74 S CB 0.470 63.695 63.200 0.042 0.000 0.987 74 S HN 0.647 nan 8.310 nan 0.000 0.552 75 I N 0.606 121.065 120.570 -0.185 0.000 2.208 75 I HA -0.189 3.982 4.170 0.002 0.000 0.245 75 I C 1.889 177.894 176.117 -0.187 0.000 1.097 75 I CA 1.505 62.626 61.300 -0.299 0.000 1.363 75 I CB -0.437 37.343 38.000 -0.365 0.000 1.051 75 I HN 0.692 nan 8.210 nan 0.000 0.413 76 D N 0.590 120.909 120.400 -0.135 0.000 2.178 76 D HA -0.146 4.495 4.640 0.002 0.000 0.202 76 D C 2.001 178.236 176.300 -0.107 0.000 0.974 76 D CA 1.059 54.985 54.000 -0.123 0.000 0.841 76 D CB -0.044 40.708 40.800 -0.080 0.000 0.953 76 D HN 0.496 nan 8.370 nan 0.000 0.478 77 E N 0.468 120.626 120.200 -0.071 0.000 2.107 77 E HA -0.064 4.286 4.350 0.002 0.000 0.191 77 E C 2.421 178.921 176.600 -0.167 0.000 0.982 77 E CA 0.289 56.653 56.400 -0.061 0.000 0.809 77 E CB 0.055 29.767 29.700 0.019 0.000 0.756 77 E HN 0.266 nan 8.360 nan 0.000 0.459 78 L N 0.365 121.489 121.223 -0.165 0.000 2.056 78 L HA -0.174 4.167 4.340 0.002 0.000 0.207 78 L C 2.611 179.334 176.870 -0.245 0.000 1.078 78 L CA 1.042 55.734 54.840 -0.246 0.000 0.749 78 L CB -0.299 41.703 42.059 -0.097 0.000 0.901 78 L HN 0.193 nan 8.230 nan 0.000 0.433 79 M N -0.695 118.758 119.600 -0.247 0.000 2.117 79 M HA -0.234 4.247 4.480 0.002 0.000 0.262 79 M C 2.232 178.455 176.300 -0.127 0.000 1.065 79 M CA 1.626 56.718 55.300 -0.346 0.000 1.114 79 M CB -0.325 31.951 32.600 -0.541 0.000 1.361 79 M HN 0.119 nan 8.290 nan 0.000 0.408 80 E N 0.666 120.784 120.200 -0.137 0.000 2.106 80 E HA -0.116 4.235 4.350 0.002 0.000 0.192 80 E C 1.823 178.346 176.600 -0.129 0.000 0.984 80 E CA 1.739 58.089 56.400 -0.084 0.000 0.806 80 E CB -0.126 29.539 29.700 -0.058 0.000 0.750 80 E HN 0.410 nan 8.360 nan 0.000 0.458 81 A N 0.061 122.695 122.820 -0.310 0.000 1.898 81 A HA -0.180 4.141 4.320 0.002 0.000 0.216 81 A C 2.625 179.997 177.584 -0.354 0.000 1.181 81 A CA 1.421 53.104 52.037 -0.589 0.000 0.620 81 A CB -1.312 16.734 19.000 -1.591 0.000 0.819 81 A HN 0.547 nan 8.150 nan 0.000 0.442 82 C N -0.135 119.031 119.300 -0.223 0.000 2.436 82 C HA -0.105 4.356 4.460 0.002 0.000 0.277 82 C C 2.823 177.791 174.990 -0.037 0.000 1.241 82 C CA 1.461 60.433 59.018 -0.076 0.000 1.721 82 C CB -1.335 26.465 27.740 0.099 0.000 2.043 82 C HN 0.638 nan 8.230 nan 0.000 0.472 83 R N 0.409 120.928 120.500 0.032 0.000 2.091 83 R HA -0.136 4.205 4.340 0.002 0.000 0.238 83 R C 1.946 178.244 176.300 -0.003 0.000 1.136 83 R CA 2.055 58.170 56.100 0.025 0.000 0.959 83 R CB -0.560 29.778 30.300 0.063 0.000 0.856 83 R HN 0.625 nan 8.270 nan 0.000 0.437 84 D N 0.086 120.480 120.400 -0.010 0.000 2.104 84 D HA -0.125 4.516 4.640 0.002 0.000 0.194 84 D C 1.964 178.273 176.300 0.015 0.000 0.994 84 D CA 1.198 55.204 54.000 0.009 0.000 0.830 84 D CB -0.101 40.725 40.800 0.044 0.000 0.959 84 D HN 0.016 nan 8.370 nan 0.000 0.452 85 V N 1.283 121.218 119.914 0.034 0.000 2.407 85 V HA -0.215 3.906 4.120 0.002 0.000 0.248 85 V C 2.520 178.635 176.094 0.035 0.000 1.055 85 V CA 1.023 63.369 62.300 0.076 0.000 1.049 85 V CB -0.343 31.548 31.823 0.113 0.000 0.662 85 V HN 0.193 nan 8.190 nan 0.000 0.455 86 I N -0.407 120.162 120.570 -0.001 0.000 2.163 86 I HA -0.216 3.955 4.170 0.002 0.000 0.240 86 I C 2.818 178.928 176.117 -0.013 0.000 1.081 86 I CA 1.605 62.897 61.300 -0.014 0.000 1.353 86 I CB -0.428 37.548 38.000 -0.040 0.000 1.054 86 I HN 0.214 nan 8.210 nan 0.000 0.407 87 R N 0.861 121.349 120.500 -0.020 0.000 2.070 87 R HA -0.178 4.163 4.340 0.002 0.000 0.232 87 R C 2.326 178.589 176.300 -0.062 0.000 1.138 87 R CA 1.338 57.421 56.100 -0.029 0.000 0.936 87 R CB -0.446 29.840 30.300 -0.024 0.000 0.839 87 R HN 0.099 nan 8.270 nan 0.000 0.429 88 K N 0.644 120.979 120.400 -0.108 0.000 2.173 88 K HA -0.107 4.214 4.320 0.002 0.000 0.207 88 K C 1.436 177.898 176.600 -0.231 0.000 1.046 88 K CA 1.281 57.410 56.287 -0.262 0.000 0.929 88 K CB -0.126 32.121 32.500 -0.422 0.000 0.720 88 K HN 0.165 nan 8.250 nan 0.000 0.453 89 N N 0.554 119.208 118.700 -0.077 0.000 2.336 89 N HA 0.015 4.755 4.740 0.002 0.000 0.189 89 N C -0.776 174.745 175.510 0.019 0.000 1.113 89 N CA 0.136 53.197 53.050 0.019 0.000 0.858 89 N CB 0.113 38.660 38.487 0.099 0.000 0.970 89 N HN 0.153 nan 8.380 nan 0.000 0.471 90 N N 0.521 119.217 118.700 -0.007 0.000 2.696 90 N HA -0.174 4.567 4.740 0.002 0.000 0.256 90 N C -1.427 174.090 175.510 0.011 0.000 1.031 90 N CA 0.497 53.548 53.050 0.002 0.000 0.730 90 N CB -1.001 37.490 38.487 0.007 0.000 0.894 90 N HN 0.290 nan 8.380 nan 0.000 0.544 91 L N -0.603 120.625 121.223 0.009 0.000 2.346 91 L HA 0.534 4.875 4.340 0.002 0.000 0.274 91 L C 1.505 178.375 176.870 0.001 0.000 1.007 91 L CA -0.582 54.264 54.840 0.009 0.000 0.818 91 L CB 1.825 43.891 42.059 0.012 0.000 1.284 91 L HN 0.309 nan 8.230 nan 0.000 0.424 92 T N -3.728 110.827 114.554 0.002 0.000 2.971 92 T HA 0.135 4.486 4.350 0.002 0.000 0.252 92 T C 0.435 175.130 174.700 -0.009 0.000 1.022 92 T CA 0.125 62.227 62.100 0.005 0.000 0.980 92 T CB 0.295 69.173 68.868 0.016 0.000 1.044 92 T HN 0.526 nan 8.240 nan 0.000 0.501 93 S N 0.194 115.876 115.700 -0.029 0.000 2.575 93 S HA 0.872 5.343 4.470 0.002 0.000 0.278 93 S C -0.801 173.757 174.600 -0.070 0.000 1.139 93 S CA -0.300 57.852 58.200 -0.080 0.000 0.954 93 S CB 1.936 65.088 63.200 -0.080 0.000 1.054 93 S HN 1.110 nan 8.310 nan 0.000 0.483 94 A N 1.620 124.371 122.820 -0.114 0.000 2.515 94 A HA 0.688 5.009 4.320 0.002 0.000 0.292 94 A C -2.351 175.174 177.584 -0.099 0.000 1.065 94 A CA -0.822 51.173 52.037 -0.070 0.000 0.641 94 A CB 0.341 19.298 19.000 -0.071 0.000 1.306 94 A HN 1.486 nan 8.150 nan 0.000 0.441 95 Y N 0.284 120.411 120.300 -0.289 0.000 2.352 95 Y HA 0.708 5.259 4.550 0.002 0.000 0.339 95 Y C -1.055 174.483 175.900 -0.604 0.000 0.992 95 Y CA -0.849 57.047 58.100 -0.340 0.000 1.100 95 Y CB 1.117 39.490 38.460 -0.145 0.000 1.192 95 Y HN 0.535 nan 8.280 nan 0.000 0.458 96 I N 6.090 126.123 120.570 -0.895 0.000 2.404 96 I HA 0.438 4.609 4.170 0.002 0.000 0.293 96 I C -0.722 175.014 176.117 -0.634 0.000 0.992 96 I CA -0.690 60.233 61.300 -0.629 0.000 1.149 96 I CB 1.700 39.457 38.000 -0.405 0.000 1.315 96 I HN 0.477 nan 8.210 nan 0.000 0.446 97 R N 7.307 127.641 120.500 -0.277 0.000 2.363 97 R HA 0.585 4.926 4.340 0.002 0.000 0.297 97 R C -2.926 173.391 176.300 0.030 0.000 1.208 97 R CA -2.162 53.904 56.100 -0.055 0.000 1.121 97 R CB 0.807 31.192 30.300 0.142 0.000 1.124 97 R HN 0.220 nan 8.270 nan 0.000 0.561 98 P HA 0.245 nan 4.420 nan 0.000 0.285 98 P C -1.269 176.138 177.300 0.179 0.000 1.259 98 P CA -0.473 62.690 63.100 0.104 0.000 0.794 98 P CB 1.126 32.878 31.700 0.088 0.000 0.940 99 L N 4.668 126.005 121.223 0.190 0.000 2.476 99 L HA 0.511 4.852 4.340 0.002 0.000 0.269 99 L C -1.395 175.659 176.870 0.307 0.000 0.965 99 L CA -0.602 54.380 54.840 0.237 0.000 0.845 99 L CB 1.280 43.404 42.059 0.108 0.000 1.259 99 L HN 0.343 nan 8.230 nan 0.000 0.403 100 I N 5.996 126.742 120.570 0.294 0.000 2.362 100 I HA 0.415 4.585 4.170 0.002 0.000 0.289 100 I C -0.703 175.548 176.117 0.223 0.000 0.994 100 I CA -0.570 60.857 61.300 0.212 0.000 1.158 100 I CB 1.338 39.428 38.000 0.150 0.000 1.315 100 I HN 0.435 nan 8.210 nan 0.000 0.451 101 F N 4.353 124.259 119.950 -0.074 0.000 2.599 101 F HA 0.711 5.239 4.527 0.002 0.000 0.311 101 F C -0.924 174.780 175.800 -0.160 0.000 1.076 101 F CA -1.324 56.582 58.000 -0.156 0.000 0.937 101 F CB 0.883 39.831 39.000 -0.087 0.000 1.282 101 F HN -0.071 nan 8.300 nan 0.000 0.460 102 V N 3.097 122.934 119.914 -0.128 0.000 2.439 102 V HA 0.475 4.596 4.120 0.002 0.000 0.271 102 V C 0.772 176.923 176.094 0.095 0.000 1.040 102 V CA 0.481 62.721 62.300 -0.101 0.000 1.002 102 V CB 0.127 31.824 31.823 -0.210 0.000 1.000 102 V HN 1.097 nan 8.190 nan 0.000 0.477 103 G N 3.014 111.817 108.800 0.004 0.000 2.829 103 G HA2 0.133 4.094 3.960 0.002 0.000 0.173 103 G HA3 0.133 4.094 3.960 0.002 0.000 0.173 103 G C -0.072 174.904 174.900 0.128 0.000 1.476 103 G CA -0.352 44.820 45.100 0.120 0.000 1.072 103 G HN 0.620 nan 8.290 nan 0.000 0.577 104 D N 0.650 121.118 120.400 0.113 0.000 2.482 104 D HA 0.108 4.749 4.640 0.002 0.000 0.244 104 D C 1.250 177.559 176.300 0.015 0.000 1.242 104 D CA -0.022 54.017 54.000 0.067 0.000 1.097 104 D CB 0.177 40.999 40.800 0.036 0.000 1.109 104 D HN 0.217 nan 8.370 nan 0.000 0.510 105 V N 0.909 120.830 119.914 0.012 0.000 3.346 105 V HA 0.598 4.719 4.120 0.002 0.000 0.309 105 V C 0.704 176.784 176.094 -0.025 0.000 1.457 105 V CA 0.324 62.606 62.300 -0.030 0.000 1.069 105 V CB -0.083 31.667 31.823 -0.121 0.000 0.944 105 V HN 0.562 nan 8.190 nan 0.000 0.449 106 G N 0.659 109.464 108.800 0.008 0.000 2.650 106 G HA2 0.017 3.978 3.960 0.002 0.000 0.686 106 G HA3 0.017 3.978 3.960 0.002 0.000 0.686 106 G C -0.759 174.189 174.900 0.081 0.000 1.205 106 G CA -0.449 44.661 45.100 0.016 0.000 0.781 106 G HN 0.252 nan 8.290 nan 0.000 0.648 107 M N 0.543 120.177 119.600 0.057 0.000 2.198 107 M HA 0.575 5.056 4.480 0.002 0.000 0.315 107 M C 1.146 177.527 176.300 0.136 0.000 1.134 107 M CA 1.290 56.656 55.300 0.111 0.000 1.171 107 M CB 0.213 32.846 32.600 0.056 0.000 1.413 107 M HN 2.603 nan 8.290 nan 0.000 0.467 108 G N 0.451 109.350 108.800 0.166 0.000 3.367 108 G HA2 -0.046 3.915 3.960 0.002 0.000 0.686 108 G HA3 -0.046 3.915 3.960 0.002 0.000 0.686 108 G C 0.129 174.910 174.900 -0.198 0.000 1.146 108 G CA -0.326 44.765 45.100 -0.014 0.000 0.913 108 G HN 0.724 nan 8.290 nan 0.000 0.554 109 V N 2.047 121.620 119.914 -0.568 0.000 2.453 109 V HA -0.121 4.000 4.120 0.002 0.000 0.252 109 V C 1.403 177.427 176.094 -0.116 0.000 1.068 109 V CA 2.598 64.487 62.300 -0.686 0.000 1.070 109 V CB -0.521 30.987 31.823 -0.526 0.000 0.664 109 V HN 0.685 nan 8.190 nan 0.000 0.461 110 N N 1.178 119.826 118.700 -0.086 0.000 2.406 110 N HA 0.360 5.101 4.740 0.002 0.000 0.251 110 N C -2.710 172.714 175.510 -0.143 0.000 1.069 110 N CA -1.049 51.960 53.050 -0.067 0.000 0.947 110 N CB 1.126 39.587 38.487 -0.043 0.000 1.111 110 N HN 0.357 nan 8.380 nan 0.000 0.497 111 P HA 0.138 nan 4.420 nan 0.000 0.272 111 P C -2.406 174.729 177.300 -0.274 0.000 1.223 111 P CA -0.945 61.817 63.100 -0.562 0.000 0.784 111 P CB 0.037 30.967 31.700 -1.283 0.000 0.923 112 P HA 0.124 nan 4.420 nan 0.000 0.271 112 P C -0.615 176.741 177.300 0.093 0.000 1.218 112 P CA -0.229 62.856 63.100 -0.026 0.000 0.780 112 P CB 0.485 32.175 31.700 -0.016 0.000 0.901 113 A N 2.038 124.911 122.820 0.088 0.000 2.561 113 A HA 0.373 4.694 4.320 0.002 0.000 0.234 113 A C 1.520 179.175 177.584 0.119 0.000 1.055 113 A CA 0.807 52.914 52.037 0.116 0.000 0.756 113 A CB -1.367 17.670 19.000 0.062 0.000 0.986 113 A HN 0.977 nan 8.150 nan 0.000 0.505 114 G N 0.500 109.361 108.800 0.102 0.000 2.179 114 G HA2 -0.280 3.680 3.960 0.002 0.000 0.260 114 G HA3 -0.280 3.680 3.960 0.002 0.000 0.260 114 G C 0.188 175.100 174.900 0.019 0.000 0.977 114 G CA 0.874 45.993 45.100 0.030 0.000 0.641 114 G HN 2.129 nan 8.290 nan 0.000 0.533 115 Y N 0.924 121.207 120.300 -0.029 0.000 2.279 115 Y HA 0.697 5.247 4.550 -0.001 0.000 0.350 115 Y C 0.507 176.381 175.900 -0.043 0.000 1.288 115 Y CA -0.228 57.844 58.100 -0.045 0.000 1.547 115 Y CB 0.694 39.113 38.460 -0.068 0.000 1.381 115 Y HN 0.174 nan 8.280 nan 0.000 0.630 116 S N -0.266 115.346 115.700 -0.146 0.000 2.599 116 S HA 0.510 4.981 4.470 0.002 0.000 0.287 116 S C -0.854 173.682 174.600 -0.108 0.000 1.105 116 S CA -0.656 57.401 58.200 -0.239 0.000 0.899 116 S CB 1.694 64.819 63.200 -0.126 0.000 1.100 116 S HN 0.931 nan 8.310 nan 0.000 0.482 117 T N -0.522 113.938 114.554 -0.157 0.000 2.928 117 T HA 0.534 4.885 4.350 0.002 0.000 0.284 117 T C -0.930 173.627 174.700 -0.239 0.000 1.008 117 T CA -0.855 61.142 62.100 -0.172 0.000 1.057 117 T CB 0.689 69.461 68.868 -0.159 0.000 1.018 117 T HN 0.382 nan 8.240 nan 0.000 0.493 118 D N 0.966 121.065 120.400 -0.501 0.000 2.175 118 D HA 0.505 5.146 4.640 0.002 0.000 0.248 118 D C -0.606 175.416 176.300 -0.463 0.000 1.047 118 D CA -0.247 53.432 54.000 -0.534 0.000 0.883 118 D CB 2.121 42.356 40.800 -0.942 0.000 1.180 118 D HN 0.338 nan 8.370 nan 0.000 0.438 119 V N 3.001 122.864 119.914 -0.085 0.000 2.656 119 V HA 0.465 4.586 4.120 0.002 0.000 0.307 119 V C -0.255 175.963 176.094 0.206 0.000 1.051 119 V CA -0.703 61.679 62.300 0.136 0.000 0.893 119 V CB 1.938 33.947 31.823 0.310 0.000 0.999 119 V HN 0.371 nan 8.190 nan 0.000 0.426 120 I N 4.646 125.352 120.570 0.227 0.000 2.730 120 I HA 0.602 4.773 4.170 0.002 0.000 0.298 120 I C -0.738 175.514 176.117 0.225 0.000 1.089 120 I CA -0.282 61.100 61.300 0.136 0.000 1.041 120 I CB 2.217 40.156 38.000 -0.102 0.000 1.235 120 I HN 0.457 nan 8.210 nan 0.000 0.423 121 I N 5.165 125.890 120.570 0.259 0.000 2.531 121 I HA 0.584 4.754 4.170 0.002 0.000 0.283 121 I C -0.665 175.540 176.117 0.147 0.000 1.083 121 I CA -0.486 60.919 61.300 0.174 0.000 1.071 121 I CB 1.609 39.689 38.000 0.133 0.000 1.210 121 I HN 0.589 nan 8.210 nan 0.000 0.450 122 A N 4.772 127.647 122.820 0.090 0.000 2.325 122 A HA 0.968 5.289 4.320 0.002 0.000 0.333 122 A C -0.492 177.178 177.584 0.143 0.000 1.155 122 A CA -0.458 51.674 52.037 0.159 0.000 0.814 122 A CB 1.534 20.612 19.000 0.130 0.000 1.206 122 A HN 0.770 nan 8.150 nan 0.000 0.482 123 A N 1.171 124.127 122.820 0.227 0.000 2.386 123 A HA 0.954 5.275 4.320 0.002 0.000 0.311 123 A C -0.850 176.857 177.584 0.205 0.000 1.068 123 A CA -0.497 51.545 52.037 0.008 0.000 0.743 123 A CB 0.676 19.679 19.000 0.005 0.000 1.258 123 A HN 1.923 nan 8.150 nan 0.000 0.429 124 F N -0.989 119.042 119.950 0.136 0.000 2.744 124 F HA 0.697 5.225 4.527 0.001 0.000 0.311 124 F C -3.503 172.363 175.800 0.111 0.000 1.144 124 F CA -2.601 55.458 58.000 0.097 0.000 0.938 124 F CB 0.795 39.837 39.000 0.071 0.000 1.292 124 F HN 0.235 nan 8.300 nan 0.000 0.444 125 P HA 0.152 nan 4.420 nan 0.000 0.276 125 P C -1.501 176.066 177.300 0.444 0.000 1.243 125 P CA 0.545 63.796 63.100 0.252 0.000 0.768 125 P CB 0.365 32.160 31.700 0.158 0.000 0.856 126 W N 4.293 125.687 121.300 0.158 0.000 2.830 126 W HA 0.547 5.208 4.660 0.001 0.000 0.335 126 W C 0.004 176.559 176.519 0.061 0.000 1.043 126 W CA -0.525 56.909 57.345 0.150 0.000 1.239 126 W CB 1.658 31.213 29.460 0.159 0.000 1.378 126 W HN 0.427 nan 8.180 nan 0.000 0.456 127 G N 2.178 111.060 108.800 0.136 0.000 2.516 127 G HA2 0.462 4.423 3.960 0.002 0.000 0.276 127 G HA3 0.462 4.423 3.960 0.002 0.000 0.276 127 G C -0.346 174.463 174.900 -0.152 0.000 1.390 127 G CA -0.320 44.772 45.100 -0.014 0.000 1.050 127 G HN 0.828 nan 8.290 nan 0.000 0.519 128 A N -1.270 121.498 122.820 -0.087 0.000 2.566 128 A HA 0.154 4.475 4.320 0.002 0.000 0.245 128 A C 0.891 178.387 177.584 -0.147 0.000 1.056 128 A CA 0.045 52.038 52.037 -0.073 0.000 0.757 128 A CB -0.214 18.772 19.000 -0.023 0.000 0.979 128 A HN 0.769 nan 8.150 nan 0.000 0.508 129 Y N 2.720 122.826 120.300 -0.323 0.000 2.165 129 Y HA -0.130 4.421 4.550 0.002 0.000 0.286 129 Y C 1.404 177.180 175.900 -0.208 0.000 1.155 129 Y CA 2.263 60.122 58.100 -0.402 0.000 1.164 129 Y CB 0.036 38.284 38.460 -0.353 0.000 0.978 129 Y HN 0.568 nan 8.280 nan 0.000 0.513 130 L N 0.011 121.171 121.223 -0.105 0.000 2.741 130 L HA 0.378 4.719 4.340 0.002 0.000 0.237 130 L C 0.445 177.265 176.870 -0.083 0.000 1.178 130 L CA 0.217 54.980 54.840 -0.128 0.000 0.973 130 L CB -0.405 41.650 42.059 -0.008 0.000 1.255 130 L HN 0.337 nan 8.230 nan 0.000 0.498 131 G N -1.229 107.519 108.800 -0.086 0.000 2.428 131 G HA2 0.073 4.034 3.960 0.002 0.000 0.681 131 G HA3 0.073 4.034 3.960 0.002 0.000 0.681 131 G C 0.283 175.163 174.900 -0.032 0.000 1.340 131 G CA -0.420 44.648 45.100 -0.054 0.000 0.915 131 G HN -0.057 nan 8.290 nan 0.000 0.645 132 A N -0.442 122.363 122.820 -0.026 0.000 2.070 132 A HA 0.169 4.490 4.320 0.002 0.000 0.220 132 A C 1.736 179.314 177.584 -0.010 0.000 1.159 132 A CA 2.326 54.353 52.037 -0.017 0.000 0.656 132 A CB -0.121 18.871 19.000 -0.014 0.000 0.800 132 A HN 0.587 nan 8.150 nan 0.000 0.453 133 E N -1.132 119.064 120.200 -0.006 0.000 2.526 133 E HA 0.302 4.653 4.350 0.002 0.000 0.208 133 E C 1.936 178.544 176.600 0.012 0.000 0.997 133 E CA 0.616 57.017 56.400 0.001 0.000 0.961 133 E CB -0.022 29.679 29.700 0.001 0.000 1.030 133 E HN 0.496 nan 8.360 nan 0.000 0.483 134 A N 1.877 124.706 122.820 0.015 0.000 1.863 134 A HA -0.235 4.086 4.320 0.002 0.000 0.218 134 A C 2.213 179.825 177.584 0.048 0.000 1.233 134 A CA 1.604 53.661 52.037 0.033 0.000 0.655 134 A CB -1.031 17.989 19.000 0.034 0.000 0.839 134 A HN 0.261 nan 8.150 nan 0.000 0.454 135 L N -0.946 120.310 121.223 0.055 0.000 2.081 135 L HA -0.282 4.059 4.340 0.002 0.000 0.212 135 L C 2.597 179.500 176.870 0.055 0.000 1.080 135 L CA 1.999 56.885 54.840 0.077 0.000 0.754 135 L CB -0.736 41.383 42.059 0.100 0.000 0.893 135 L HN 0.519 nan 8.230 nan 0.000 0.433 136 E N -0.293 119.925 120.200 0.030 0.000 2.024 136 E HA -0.129 4.222 4.350 0.002 0.000 0.190 136 E C 2.096 178.712 176.600 0.027 0.000 0.974 136 E CA 0.760 57.173 56.400 0.021 0.000 0.810 136 E CB -0.240 29.463 29.700 0.005 0.000 0.775 136 E HN 0.425 nan 8.360 nan 0.000 0.453 137 Q N 0.181 119.996 119.800 0.026 0.000 2.389 137 Q HA 0.215 4.556 4.340 0.002 0.000 0.204 137 Q C 0.356 176.381 176.000 0.042 0.000 0.944 137 Q CA 0.443 56.264 55.803 0.030 0.000 0.908 137 Q CB 0.483 29.234 28.738 0.022 0.000 1.002 137 Q HN 0.260 nan 8.270 nan 0.000 0.493 138 G N 1.376 110.207 108.800 0.051 0.000 2.730 138 G HA2 -0.137 3.824 3.960 0.002 0.000 0.686 138 G HA3 -0.137 3.824 3.960 0.002 0.000 0.686 138 G C -0.689 174.252 174.900 0.067 0.000 1.343 138 G CA -0.332 44.810 45.100 0.069 0.000 0.826 138 G HN 0.262 nan 8.290 nan 0.000 0.582 139 I N -2.949 117.672 120.570 0.085 0.000 3.067 139 I HA 0.821 4.992 4.170 0.002 0.000 0.312 139 I C -0.727 175.456 176.117 0.109 0.000 1.073 139 I CA -1.546 59.804 61.300 0.084 0.000 1.016 139 I CB 2.074 40.124 38.000 0.083 0.000 1.227 139 I HN 0.381 nan 8.210 nan 0.000 0.456 140 D N 2.961 123.434 120.400 0.122 0.000 2.274 140 D HA 0.592 5.233 4.640 0.002 0.000 0.239 140 D C -0.422 176.054 176.300 0.292 0.000 1.104 140 D CA 0.039 54.151 54.000 0.186 0.000 0.840 140 D CB 1.807 42.684 40.800 0.128 0.000 1.100 140 D HN 0.883 nan 8.370 nan 0.000 0.477 141 A N 2.684 125.662 122.820 0.265 0.000 2.311 141 A HA 0.762 5.083 4.320 0.002 0.000 0.334 141 A C -0.389 177.218 177.584 0.039 0.000 1.139 141 A CA -0.722 51.418 52.037 0.173 0.000 0.830 141 A CB 1.602 20.663 19.000 0.102 0.000 1.234 141 A HN 0.605 nan 8.150 nan 0.000 0.483 142 M N 1.880 121.344 119.600 -0.227 0.000 2.386 142 M HA 0.492 4.973 4.480 0.002 0.000 0.293 142 M C -1.768 174.404 176.300 -0.214 0.000 1.120 142 M CA -0.624 54.358 55.300 -0.530 0.000 0.909 142 M CB 1.861 33.733 32.600 -1.213 0.000 1.661 142 M HN 0.401 nan 8.290 nan 0.000 0.452 143 V N 3.274 123.110 119.914 -0.130 0.000 2.488 143 V HA 0.197 4.318 4.120 0.002 0.000 0.277 143 V C 0.455 176.522 176.094 -0.045 0.000 1.046 143 V CA -0.040 62.225 62.300 -0.058 0.000 0.986 143 V CB 1.177 32.984 31.823 -0.027 0.000 0.989 143 V HN 0.941 nan 8.190 nan 0.000 0.475 144 S N 3.402 119.097 115.700 -0.009 0.000 2.603 144 S HA 0.133 4.604 4.470 0.002 0.000 0.268 144 S C 1.354 175.971 174.600 0.029 0.000 1.317 144 S CA 0.039 58.263 58.200 0.040 0.000 1.012 144 S CB 1.090 64.353 63.200 0.106 0.000 0.926 144 S HN 1.037 nan 8.310 nan 0.000 0.539 145 S N 1.765 117.473 115.700 0.015 0.000 2.575 145 S HA 0.193 4.663 4.470 0.002 0.000 0.215 145 S C -0.321 174.128 174.600 -0.252 0.000 0.966 145 S CA -0.615 57.506 58.200 -0.132 0.000 0.911 145 S CB -0.253 62.824 63.200 -0.205 0.000 0.780 145 S HN 0.643 nan 8.310 nan 0.000 0.514 146 W N 2.167 123.457 121.300 -0.017 0.000 2.520 146 W HA 0.562 5.223 4.660 0.001 0.000 0.323 146 W C -0.208 176.300 176.519 -0.019 0.000 1.062 146 W CA -0.933 56.403 57.345 -0.015 0.000 1.215 146 W CB 0.801 30.253 29.460 -0.014 0.000 1.340 146 W HN 0.065 nan 8.180 nan 0.000 0.516 147 N N 1.945 120.775 118.700 0.217 0.000 2.489 147 N HA 0.412 5.153 4.740 0.002 0.000 0.284 147 N C -0.116 175.462 175.510 0.114 0.000 1.158 147 N CA -0.987 52.133 53.050 0.117 0.000 0.965 147 N CB 0.865 39.387 38.487 0.058 0.000 1.195 147 N HN 0.100 nan 8.380 nan 0.000 0.506 148 R N 0.883 121.422 120.500 0.066 0.000 2.641 148 R HA 0.274 4.615 4.340 0.002 0.000 0.269 148 R C -0.095 176.230 176.300 0.041 0.000 1.074 148 R CA -0.473 55.652 56.100 0.041 0.000 1.133 148 R CB 0.414 30.729 30.300 0.025 0.000 1.029 148 R HN 0.677 nan 8.270 nan 0.000 0.488 149 A N 1.651 124.487 122.820 0.028 0.000 2.587 149 A HA 0.247 4.568 4.320 0.002 0.000 0.235 149 A C 0.410 178.014 177.584 0.034 0.000 1.044 149 A CA 0.455 52.512 52.037 0.033 0.000 0.754 149 A CB 0.007 19.022 19.000 0.025 0.000 0.968 149 A HN 0.780 nan 8.150 nan 0.000 0.509 150 A N 4.323 127.165 122.820 0.036 0.000 2.332 150 A HA 0.604 4.925 4.320 0.002 0.000 0.258 150 A C -2.223 175.379 177.584 0.029 0.000 1.087 150 A CA -1.360 50.697 52.037 0.033 0.000 0.802 150 A CB -0.433 18.585 19.000 0.030 0.000 1.042 150 A HN 0.670 nan 8.150 nan 0.000 0.489 151 P HA 0.111 nan 4.420 nan 0.000 0.266 151 P C 0.165 177.474 177.300 0.014 0.000 1.195 151 P CA 0.648 63.761 63.100 0.022 0.000 0.768 151 P CB 0.245 31.960 31.700 0.025 0.000 0.838 152 N N -0.267 118.436 118.700 0.005 0.000 2.776 152 N HA -0.182 4.559 4.740 0.002 0.000 0.250 152 N C 0.481 175.993 175.510 0.003 0.000 1.112 152 N CA 1.639 54.686 53.050 -0.004 0.000 0.733 152 N CB -1.342 37.144 38.487 -0.003 0.000 1.097 152 N HN 0.558 nan 8.380 nan 0.000 0.558 153 T N -3.474 111.088 114.554 0.014 0.000 3.286 153 T HA 0.421 4.772 4.350 0.002 0.000 0.237 153 T C 0.670 175.394 174.700 0.041 0.000 0.969 153 T CA 0.185 62.302 62.100 0.028 0.000 1.298 153 T CB 0.379 69.269 68.868 0.037 0.000 1.053 153 T HN 0.122 nan 8.240 nan 0.000 0.402 154 I N 3.930 124.533 120.570 0.054 0.000 2.476 154 I HA 0.357 4.528 4.170 0.002 0.000 0.281 154 I C -2.581 173.577 176.117 0.069 0.000 1.040 154 I CA -2.675 58.684 61.300 0.099 0.000 1.094 154 I CB 2.316 40.393 38.000 0.128 0.000 1.219 154 I HN 0.191 nan 8.210 nan 0.000 0.450 155 P HA -0.055 nan 4.420 nan 0.000 0.253 155 P C 0.879 178.197 177.300 0.031 0.000 1.170 155 P CA 0.256 63.350 63.100 -0.010 0.000 0.806 155 P CB 0.233 31.869 31.700 -0.108 0.000 0.775 156 T N -0.046 114.515 114.554 0.012 0.000 3.160 156 T HA 0.083 4.434 4.350 0.002 0.000 0.257 156 T C 1.624 176.306 174.700 -0.031 0.000 1.147 156 T CA 0.610 62.711 62.100 0.001 0.000 1.064 156 T CB -0.182 68.686 68.868 -0.001 0.000 0.949 156 T HN 0.320 nan 8.240 nan 0.000 0.526 157 A N 1.030 123.820 122.820 -0.051 0.000 2.067 157 A HA 0.655 4.976 4.320 0.002 0.000 0.217 157 A C 1.492 179.019 177.584 -0.095 0.000 1.156 157 A CA 0.446 52.408 52.037 -0.124 0.000 0.683 157 A CB -0.539 18.383 19.000 -0.131 0.000 0.808 157 A HN 0.752 nan 8.150 nan 0.000 0.455 158 A N -0.219 122.593 122.820 -0.015 0.000 2.306 158 A HA 0.576 4.897 4.320 0.002 0.000 0.314 158 A C 0.102 177.714 177.584 0.047 0.000 1.164 158 A CA -0.560 51.501 52.037 0.040 0.000 0.822 158 A CB 0.380 19.477 19.000 0.160 0.000 1.130 158 A HN 0.233 nan 8.150 nan 0.000 0.496 159 K N 1.851 122.246 120.400 -0.008 0.000 2.231 159 K HA 0.522 4.843 4.320 0.002 0.000 0.255 159 K C -0.328 176.217 176.600 -0.093 0.000 1.108 159 K CA -0.012 56.216 56.287 -0.098 0.000 0.997 159 K CB 0.147 32.471 32.500 -0.294 0.000 1.549 159 K HN 0.783 nan 8.250 nan 0.000 0.419 160 A N 2.225 125.132 122.820 0.145 0.000 2.355 160 A HA 0.539 4.860 4.320 0.002 0.000 0.324 160 A C 1.097 178.960 177.584 0.464 0.000 1.117 160 A CA -0.476 51.702 52.037 0.235 0.000 0.785 160 A CB 1.329 20.380 19.000 0.085 0.000 1.254 160 A HN 0.751 nan 8.150 nan 0.000 0.453 161 G N 1.445 110.525 108.800 0.467 0.000 2.529 161 G HA2 -0.127 3.834 3.960 0.002 0.000 0.219 161 G HA3 -0.127 3.834 3.960 0.002 0.000 0.219 161 G C 1.434 176.546 174.900 0.354 0.000 1.177 161 G CA 1.582 46.928 45.100 0.410 0.000 0.773 161 G HN 1.382 nan 8.290 nan 0.000 0.573 162 G N 0.826 109.761 108.800 0.224 0.000 2.462 162 G HA2 -0.254 3.707 3.960 0.002 0.000 0.220 162 G HA3 -0.254 3.707 3.960 0.002 0.000 0.220 162 G C 1.700 176.700 174.900 0.165 0.000 1.121 162 G CA 1.165 46.363 45.100 0.164 0.000 0.758 162 G HN 0.428 nan 8.290 nan 0.000 0.559 163 N N 0.186 119.009 118.700 0.205 0.000 2.205 163 N HA -0.108 4.633 4.740 0.002 0.000 0.186 163 N C 1.463 176.910 175.510 -0.105 0.000 1.015 163 N CA 0.797 53.871 53.050 0.041 0.000 0.862 163 N CB -0.461 38.006 38.487 -0.034 0.000 0.986 163 N HN 0.467 nan 8.380 nan 0.000 0.429 164 Y N 0.749 121.120 120.300 0.118 0.000 2.632 164 Y HA 0.120 4.671 4.550 0.001 0.000 0.301 164 Y C 1.930 177.846 175.900 0.026 0.000 1.172 164 Y CA 0.043 58.202 58.100 0.098 0.000 1.328 164 Y CB -0.405 38.147 38.460 0.153 0.000 1.016 164 Y HN 0.049 nan 8.280 nan 0.000 0.529 165 L N -1.368 119.890 121.223 0.058 0.000 2.083 165 L HA -0.253 4.088 4.340 0.002 0.000 0.209 165 L C 2.682 179.485 176.870 -0.112 0.000 1.083 165 L CA 1.634 56.457 54.840 -0.027 0.000 0.752 165 L CB -0.563 41.470 42.059 -0.043 0.000 0.899 165 L HN 0.218 nan 8.230 nan 0.000 0.433 166 S N -0.757 114.875 115.700 -0.113 0.000 2.356 166 S HA -0.188 4.283 4.470 0.002 0.000 0.223 166 S C 2.175 176.697 174.600 -0.129 0.000 1.032 166 S CA 1.836 59.949 58.200 -0.144 0.000 1.005 166 S CB -0.105 63.039 63.200 -0.094 0.000 0.867 166 S HN 0.404 nan 8.310 nan 0.000 0.449 167 S N 1.392 117.029 115.700 -0.105 0.000 2.419 167 S HA -0.028 4.443 4.470 0.002 0.000 0.233 167 S C 1.651 176.264 174.600 0.022 0.000 1.016 167 S CA 1.140 59.325 58.200 -0.025 0.000 0.974 167 S CB -0.498 62.714 63.200 0.020 0.000 0.786 167 S HN 0.516 nan 8.310 nan 0.000 0.492 168 L N 1.770 122.991 121.223 -0.003 0.000 2.027 168 L HA 0.054 4.395 4.340 0.002 0.000 0.206 168 L C 1.890 178.691 176.870 -0.117 0.000 1.074 168 L CA 1.602 56.427 54.840 -0.026 0.000 0.745 168 L CB -0.654 41.382 42.059 -0.039 0.000 0.898 168 L HN 0.251 nan 8.230 nan 0.000 0.433 169 L N -1.569 119.499 121.223 -0.258 0.000 2.017 169 L HA -0.202 4.139 4.340 0.002 0.000 0.208 169 L C 2.437 179.172 176.870 -0.225 0.000 1.073 169 L CA 1.186 55.750 54.840 -0.461 0.000 0.745 169 L CB -0.740 40.654 42.059 -1.108 0.000 0.894 169 L HN 0.126 nan 8.230 nan 0.000 0.432 170 V N 0.137 119.988 119.914 -0.105 0.000 2.261 170 V HA -0.211 3.910 4.120 0.002 0.000 0.246 170 V C 2.588 178.699 176.094 0.029 0.000 1.047 170 V CA 2.131 64.453 62.300 0.036 0.000 1.015 170 V CB -1.280 30.571 31.823 0.046 0.000 0.642 170 V HN 0.568 nan 8.190 nan 0.000 0.446 171 G N -0.051 108.763 108.800 0.023 0.000 2.408 171 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 171 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 171 G C 1.862 176.769 174.900 0.012 0.000 1.150 171 G CA 1.247 46.368 45.100 0.036 0.000 0.776 171 G HN 0.634 nan 8.290 nan 0.000 0.542 172 S N 0.190 115.883 115.700 -0.012 0.000 2.406 172 S HA -0.044 4.427 4.470 0.002 0.000 0.228 172 S C 2.002 176.578 174.600 -0.039 0.000 1.020 172 S CA 1.523 59.710 58.200 -0.023 0.000 0.965 172 S CB -0.164 63.014 63.200 -0.037 0.000 0.798 172 S HN 0.550 nan 8.310 nan 0.000 0.488 173 E N 1.711 121.885 120.200 -0.042 0.000 2.051 173 E HA -0.102 4.249 4.350 0.002 0.000 0.192 173 E C 2.199 178.699 176.600 -0.168 0.000 0.991 173 E CA 1.021 57.347 56.400 -0.123 0.000 0.799 173 E CB -0.487 29.214 29.700 0.002 0.000 0.748 173 E HN 0.661 nan 8.360 nan 0.000 0.449 174 A N 1.318 124.119 122.820 -0.031 0.000 1.902 174 A HA -0.180 4.141 4.320 0.002 0.000 0.217 174 A C 2.162 179.850 177.584 0.174 0.000 1.181 174 A CA 1.507 53.580 52.037 0.060 0.000 0.623 174 A CB -0.457 18.567 19.000 0.041 0.000 0.818 174 A HN 0.193 nan 8.150 nan 0.000 0.443 175 R N -0.823 119.726 120.500 0.082 0.000 2.092 175 R HA -0.029 4.312 4.340 0.002 0.000 0.231 175 R C 2.330 178.676 176.300 0.077 0.000 1.119 175 R CA 1.279 57.425 56.100 0.077 0.000 0.970 175 R CB -0.267 30.049 30.300 0.026 0.000 0.864 175 R HN 0.447 nan 8.270 nan 0.000 0.440 176 R N -0.319 120.200 120.500 0.031 0.000 2.189 176 R HA -0.065 4.276 4.340 0.002 0.000 0.223 176 R C 1.141 177.556 176.300 0.191 0.000 1.092 176 R CA 1.028 57.156 56.100 0.047 0.000 0.989 176 R CB -0.056 30.225 30.300 -0.033 0.000 0.876 176 R HN 0.523 nan 8.270 nan 0.000 0.457 177 H N -1.322 117.845 119.070 0.162 0.000 2.529 177 H HA 0.143 4.700 4.556 0.002 0.000 0.277 177 H C 0.825 176.230 175.328 0.129 0.000 1.004 177 H CA -0.013 56.157 56.048 0.204 0.000 1.167 177 H CB 0.860 30.823 29.762 0.336 0.000 1.445 177 H HN 0.426 nan 8.280 nan 0.000 0.554 178 G N 0.240 109.151 108.800 0.185 0.000 2.132 178 G HA2 -0.280 3.680 3.960 0.002 0.000 0.234 178 G HA3 -0.280 3.680 3.960 0.002 0.000 0.234 178 G C -0.491 174.339 174.900 -0.117 0.000 0.989 178 G CA -0.238 44.854 45.100 -0.014 0.000 0.676 178 G HN 0.308 nan 8.290 nan 0.000 0.522 179 Y N -0.899 119.443 120.300 0.070 0.000 2.545 179 Y HA 0.604 5.155 4.550 0.002 0.000 0.324 179 Y C 1.586 177.505 175.900 0.032 0.000 1.220 179 Y CA -0.494 57.640 58.100 0.057 0.000 1.290 179 Y CB 0.909 39.414 38.460 0.075 0.000 1.355 179 Y HN 0.003 nan 8.280 nan 0.000 0.516 180 Q N 0.007 119.925 119.800 0.196 0.000 2.391 180 Q HA 0.126 4.467 4.340 0.002 0.000 0.211 180 Q C -0.457 175.588 176.000 0.075 0.000 0.908 180 Q CA 0.478 56.336 55.803 0.091 0.000 0.920 180 Q CB 0.677 29.450 28.738 0.058 0.000 1.056 180 Q HN 0.506 nan 8.270 nan 0.000 0.523 181 E N -1.568 118.702 120.200 0.117 0.000 2.390 181 E HA 0.572 4.923 4.350 0.002 0.000 0.280 181 E C -1.336 175.305 176.600 0.068 0.000 0.992 181 E CA -0.489 55.962 56.400 0.085 0.000 0.790 181 E CB 1.327 31.083 29.700 0.093 0.000 1.248 181 E HN 0.055 nan 8.360 nan 0.000 0.447 182 G N 2.260 111.090 108.800 0.050 0.000 2.388 182 G HA2 0.663 4.624 3.960 0.002 0.000 0.330 182 G HA3 0.663 4.624 3.960 0.002 0.000 0.330 182 G C -0.665 174.252 174.900 0.028 0.000 1.142 182 G CA -0.567 44.542 45.100 0.015 0.000 0.908 182 G HN 0.443 nan 8.290 nan 0.000 0.473 183 I N 1.397 121.969 120.570 0.004 0.000 2.377 183 I HA 0.523 4.694 4.170 0.002 0.000 0.293 183 I C 0.498 176.619 176.117 0.006 0.000 0.987 183 I CA -0.683 60.621 61.300 0.006 0.000 1.185 183 I CB 1.999 39.991 38.000 -0.014 0.000 1.341 183 I HN 0.543 nan 8.210 nan 0.000 0.455 184 A N 7.363 130.192 122.820 0.016 0.000 2.325 184 A HA 0.837 5.158 4.320 0.002 0.000 0.333 184 A C -0.674 176.918 177.584 0.013 0.000 1.155 184 A CA -0.577 51.476 52.037 0.026 0.000 0.814 184 A CB 0.973 19.999 19.000 0.044 0.000 1.206 184 A HN 0.668 nan 8.150 nan 0.000 0.482 185 L N 1.519 122.749 121.223 0.012 0.000 2.344 185 L HA 0.375 4.716 4.340 0.002 0.000 0.272 185 L C 0.166 177.046 176.870 0.016 0.000 1.035 185 L CA -1.074 53.768 54.840 0.004 0.000 0.807 185 L CB 1.332 43.375 42.059 -0.026 0.000 1.237 185 L HN 0.930 nan 8.230 nan 0.000 0.442 186 D N 0.639 121.055 120.400 0.027 0.000 2.447 186 D HA 0.031 4.672 4.640 0.002 0.000 0.265 186 D C 1.042 177.344 176.300 0.004 0.000 1.250 186 D CA -0.475 53.546 54.000 0.034 0.000 1.046 186 D CB 0.669 41.510 40.800 0.069 0.000 1.095 186 D HN 0.305 nan 8.370 nan 0.000 0.555 187 V N -2.358 117.562 119.914 0.011 0.000 3.383 187 V HA -0.064 4.057 4.120 0.002 0.000 0.272 187 V C 0.932 176.994 176.094 -0.052 0.000 1.181 187 V CA 0.995 63.288 62.300 -0.011 0.000 1.171 187 V CB -0.927 30.900 31.823 0.007 0.000 0.800 187 V HN 0.391 nan 8.190 nan 0.000 0.515 188 N N 1.038 119.693 118.700 -0.075 0.000 2.356 188 N HA 0.212 4.953 4.740 0.002 0.000 0.178 188 N C 1.600 176.829 175.510 -0.469 0.000 1.075 188 N CA 1.107 54.034 53.050 -0.204 0.000 0.889 188 N CB 1.034 39.478 38.487 -0.071 0.000 0.999 188 N HN 0.774 nan 8.380 nan 0.000 0.464 189 G N 0.164 108.762 108.800 -0.338 0.000 2.159 189 G HA2 -0.234 3.727 3.960 0.002 0.000 0.227 189 G HA3 -0.234 3.727 3.960 0.002 0.000 0.227 189 G C -0.359 174.339 174.900 -0.338 0.000 0.986 189 G CA -0.275 44.623 45.100 -0.338 0.000 0.651 189 G HN 0.341 nan 8.290 nan 0.000 0.523 190 Y N -0.207 120.070 120.300 -0.038 0.000 2.488 190 Y HA 0.675 5.226 4.550 0.001 0.000 0.325 190 Y C 1.457 177.322 175.900 -0.057 0.000 1.204 190 Y CA -1.397 56.672 58.100 -0.052 0.000 1.229 190 Y CB 0.925 39.357 38.460 -0.047 0.000 1.274 190 Y HN 0.062 nan 8.280 nan 0.000 0.493 191 I N 1.101 121.734 120.570 0.106 0.000 2.618 191 I HA -0.083 4.088 4.170 0.002 0.000 0.284 191 I C 0.852 176.977 176.117 0.013 0.000 1.146 191 I CA 0.628 61.936 61.300 0.013 0.000 1.425 191 I CB 1.067 39.041 38.000 -0.044 0.000 1.383 191 I HN 0.728 nan 8.210 nan 0.000 0.562 192 S N 4.846 120.547 115.700 0.003 0.000 2.783 192 S HA 0.214 4.685 4.470 0.002 0.000 0.205 192 S C 0.054 174.642 174.600 -0.020 0.000 0.910 192 S CA 0.203 58.404 58.200 0.002 0.000 0.861 192 S CB 0.337 63.548 63.200 0.018 0.000 0.830 192 S HN 0.827 nan 8.310 nan 0.000 0.630 193 E N -1.106 119.088 120.200 -0.011 0.000 2.427 193 E HA 0.504 4.855 4.350 0.002 0.000 0.279 193 E C -0.267 176.342 176.600 0.015 0.000 1.120 193 E CA -0.904 55.491 56.400 -0.009 0.000 0.869 193 E CB 0.213 29.915 29.700 0.003 0.000 1.393 193 E HN 0.401 nan 8.360 nan 0.000 0.443 194 G N -0.448 108.374 108.800 0.037 0.000 2.616 194 G HA2 0.398 4.359 3.960 0.002 0.000 0.268 194 G HA3 0.398 4.359 3.960 0.002 0.000 0.268 194 G C 0.836 175.784 174.900 0.080 0.000 1.213 194 G CA -0.179 44.960 45.100 0.065 0.000 0.926 194 G HN 0.660 nan 8.290 nan 0.000 0.523 195 A N -0.733 122.148 122.820 0.103 0.000 1.978 195 A HA 0.224 4.545 4.320 0.002 0.000 0.220 195 A C 1.859 179.552 177.584 0.180 0.000 1.170 195 A CA 2.067 54.174 52.037 0.116 0.000 0.636 195 A CB -0.197 18.881 19.000 0.130 0.000 0.810 195 A HN 1.569 nan 8.150 nan 0.000 0.448 196 G N -1.021 107.914 108.800 0.226 0.000 4.908 196 G HA2 0.507 4.468 3.960 0.002 0.000 0.267 196 G HA3 0.507 4.468 3.960 0.002 0.000 0.267 196 G C -0.634 174.350 174.900 0.140 0.000 0.958 196 G CA -0.107 45.137 45.100 0.239 0.000 0.743 196 G HN 0.357 nan 8.290 nan 0.000 0.410 197 E N -0.508 119.771 120.200 0.133 0.000 2.430 197 E HA 0.402 4.753 4.350 0.002 0.000 0.279 197 E C -1.014 175.641 176.600 0.092 0.000 1.003 197 E CA -0.816 55.653 56.400 0.114 0.000 0.801 197 E CB 1.042 30.827 29.700 0.142 0.000 1.313 197 E HN 0.125 nan 8.360 nan 0.000 0.459 198 N N 0.134 118.893 118.700 0.098 0.000 2.489 198 N HA 0.463 5.204 4.740 0.002 0.000 0.284 198 N C -1.262 174.255 175.510 0.011 0.000 1.158 198 N CA -0.753 52.316 53.050 0.031 0.000 0.965 198 N CB 0.831 39.333 38.487 0.026 0.000 1.195 198 N HN 0.207 nan 8.380 nan 0.000 0.506 199 L N 2.503 123.643 121.223 -0.138 0.000 2.313 199 L HA 0.557 4.898 4.340 0.002 0.000 0.283 199 L C -1.570 175.066 176.870 -0.390 0.000 1.013 199 L CA -0.234 54.511 54.840 -0.159 0.000 0.816 199 L CB 0.172 42.160 42.059 -0.118 0.000 1.236 199 L HN 0.564 nan 8.230 nan 0.000 0.419 200 F N 2.836 122.530 119.950 -0.427 0.000 2.546 200 F HA 0.529 5.058 4.527 0.002 0.000 0.320 200 F C 0.230 175.751 175.800 -0.466 0.000 1.076 200 F CA -0.532 57.113 58.000 -0.592 0.000 0.928 200 F CB 2.125 40.309 39.000 -1.360 0.000 1.189 200 F HN 0.433 nan 8.300 nan 0.000 0.465 201 E N 1.149 121.341 120.200 -0.014 0.000 2.312 201 E HA 0.679 5.030 4.350 0.002 0.000 0.267 201 E C -1.600 175.139 176.600 0.232 0.000 0.894 201 E CA -1.024 55.407 56.400 0.051 0.000 0.773 201 E CB 3.180 32.867 29.700 -0.021 0.000 1.241 201 E HN 0.231 nan 8.360 nan 0.000 0.432 202 V N 2.338 122.384 119.914 0.220 0.000 2.487 202 V HA 0.431 4.552 4.120 0.002 0.000 0.298 202 V C -0.715 175.515 176.094 0.226 0.000 1.028 202 V CA -0.714 61.757 62.300 0.285 0.000 0.860 202 V CB 1.656 33.627 31.823 0.248 0.000 0.991 202 V HN 0.505 nan 8.190 nan 0.000 0.427 203 K N 3.153 123.746 120.400 0.322 0.000 2.565 203 K HA 0.491 4.812 4.320 0.002 0.000 0.249 203 K C -0.452 176.291 176.600 0.238 0.000 0.958 203 K CA -0.259 56.150 56.287 0.203 0.000 0.806 203 K CB 0.998 33.516 32.500 0.030 0.000 1.194 203 K HN 0.581 nan 8.250 nan 0.000 0.434 204 D N 3.932 124.418 120.400 0.143 0.000 2.708 204 D HA -0.198 4.443 4.640 0.002 0.000 0.236 204 D C 0.649 177.019 176.300 0.116 0.000 1.146 204 D CA 2.011 56.081 54.000 0.116 0.000 0.662 204 D CB -1.115 39.751 40.800 0.110 0.000 1.059 204 D HN 1.075 nan 8.370 nan 0.000 0.428 205 G N -2.301 106.570 108.800 0.118 0.000 2.184 205 G HA2 -0.332 3.629 3.960 0.002 0.000 0.264 205 G HA3 -0.332 3.629 3.960 0.002 0.000 0.264 205 G C 0.414 175.363 174.900 0.081 0.000 0.975 205 G CA 0.411 45.567 45.100 0.092 0.000 0.642 205 G HN 0.606 nan 8.290 nan 0.000 0.536 206 V N 1.175 121.154 119.914 0.108 0.000 2.472 206 V HA 0.708 4.829 4.120 0.002 0.000 0.290 206 V C 0.364 176.446 176.094 -0.020 0.000 1.037 206 V CA -0.826 61.453 62.300 -0.034 0.000 0.908 206 V CB 1.750 33.468 31.823 -0.173 0.000 0.985 206 V HN 0.395 nan 8.190 nan 0.000 0.454 207 L N 5.246 126.396 121.223 -0.122 0.000 2.292 207 L HA 0.640 4.981 4.340 0.002 0.000 0.284 207 L C -0.996 175.778 176.870 -0.160 0.000 1.065 207 L CA 0.466 55.330 54.840 0.041 0.000 0.806 207 L CB 0.596 42.730 42.059 0.125 0.000 1.175 207 L HN 0.447 nan 8.230 nan 0.000 0.431 208 F N 2.689 122.689 119.950 0.083 0.000 2.546 208 F HA 0.767 5.295 4.527 0.001 0.000 0.320 208 F C 0.316 176.044 175.800 -0.121 0.000 1.076 208 F CA -0.606 57.386 58.000 -0.014 0.000 0.928 208 F CB 2.370 41.341 39.000 -0.048 0.000 1.189 208 F HN 0.415 nan 8.300 nan 0.000 0.465 209 T N 2.471 116.991 114.554 -0.057 0.000 3.047 209 T HA 0.452 4.803 4.350 0.002 0.000 0.340 209 T C -3.090 171.459 174.700 -0.252 0.000 1.421 209 T CA -1.634 60.242 62.100 -0.372 0.000 1.090 209 T CB 1.853 70.159 68.868 -0.938 0.000 1.292 209 T HN 0.145 nan 8.240 nan 0.000 0.480 210 P HA 0.311 nan 4.420 nan 0.000 0.272 210 P C -2.471 174.708 177.300 -0.200 0.000 1.223 210 P CA -1.025 61.970 63.100 -0.175 0.000 0.784 210 P CB 0.120 31.744 31.700 -0.128 0.000 0.923 211 P HA 0.138 nan 4.420 nan 0.000 0.279 211 P C 0.329 177.537 177.300 -0.153 0.000 1.276 211 P CA -0.227 62.691 63.100 -0.304 0.000 0.801 211 P CB 0.524 32.069 31.700 -0.258 0.000 1.127 212 F N -0.397 119.517 119.950 -0.060 0.000 2.269 212 F HA -0.118 4.410 4.527 0.002 0.000 0.301 212 F C 2.325 178.103 175.800 -0.037 0.000 1.082 212 F CA 1.773 59.744 58.000 -0.048 0.000 1.360 212 F CB -2.493 36.483 39.000 -0.039 0.000 1.041 212 F HN 0.266 nan 8.300 nan 0.000 0.512 213 T N -3.971 110.646 114.554 0.104 0.000 3.155 213 T HA -0.051 4.300 4.350 0.002 0.000 0.264 213 T C 1.371 176.094 174.700 0.038 0.000 1.160 213 T CA 0.872 63.006 62.100 0.056 0.000 1.075 213 T CB -0.489 68.387 68.868 0.013 0.000 0.921 213 T HN 0.102 nan 8.240 nan 0.000 0.533 214 S N 1.165 116.884 115.700 0.033 0.000 2.573 214 S HA 0.355 4.826 4.470 0.002 0.000 0.244 214 S C 0.626 175.255 174.600 0.049 0.000 0.984 214 S CA -0.292 57.930 58.200 0.036 0.000 1.001 214 S CB -0.359 62.841 63.200 0.000 0.000 0.788 214 S HN 0.560 nan 8.310 nan 0.000 0.456 215 S N 0.600 116.334 115.700 0.057 0.000 3.635 215 S HA -0.186 4.285 4.470 0.002 0.000 0.328 215 S C 0.201 174.824 174.600 0.038 0.000 1.135 215 S CA 0.514 58.742 58.200 0.046 0.000 0.942 215 S CB -1.708 61.514 63.200 0.037 0.000 0.930 215 S HN 0.824 nan 8.310 nan 0.000 0.512 216 A N 0.202 123.061 122.820 0.065 0.000 2.324 216 A HA 0.799 5.120 4.320 0.002 0.000 0.330 216 A C -0.033 177.590 177.584 0.064 0.000 1.165 216 A CA -0.652 51.420 52.037 0.058 0.000 0.813 216 A CB 0.747 19.782 19.000 0.058 0.000 1.197 216 A HN 0.564 nan 8.150 nan 0.000 0.484 217 L N 2.941 124.173 121.223 0.015 0.000 2.456 217 L HA 0.380 4.721 4.340 0.002 0.000 0.272 217 L C -2.104 174.720 176.870 -0.077 0.000 1.189 217 L CA -1.209 53.603 54.840 -0.047 0.000 0.846 217 L CB 0.577 42.623 42.059 -0.022 0.000 1.111 217 L HN 0.377 nan 8.230 nan 0.000 0.475 218 P HA 0.151 nan 4.420 nan 0.000 0.241 218 P C -0.167 177.040 177.300 -0.156 0.000 1.760 218 P CA -0.135 62.669 63.100 -0.494 0.000 1.081 218 P CB 0.013 31.058 31.700 -1.091 0.000 1.975 219 G N 1.444 110.242 108.800 -0.004 0.000 2.391 219 G HA2 -0.064 3.897 3.960 0.002 0.000 0.234 219 G HA3 -0.064 3.897 3.960 0.002 0.000 0.234 219 G C 1.038 175.932 174.900 -0.009 0.000 1.284 219 G CA -0.290 44.819 45.100 0.016 0.000 0.873 219 G HN 0.343 nan 8.290 nan 0.000 0.549 220 I N 1.294 121.822 120.570 -0.069 0.000 2.716 220 I HA -0.090 4.081 4.170 0.002 0.000 0.259 220 I C 2.652 178.734 176.117 -0.058 0.000 1.172 220 I CA 0.912 62.118 61.300 -0.157 0.000 1.478 220 I CB 0.002 37.763 38.000 -0.399 0.000 1.104 220 I HN 0.510 nan 8.210 nan 0.000 0.439 221 T N 0.363 114.959 114.554 0.071 0.000 2.851 221 T HA -0.132 4.219 4.350 0.002 0.000 0.262 221 T C 1.989 176.731 174.700 0.069 0.000 1.043 221 T CA 0.860 63.017 62.100 0.096 0.000 1.140 221 T CB -0.219 68.691 68.868 0.070 0.000 0.872 221 T HN 0.301 nan 8.240 nan 0.000 0.446 222 R N 1.340 121.941 120.500 0.168 0.000 2.083 222 R HA -0.198 4.143 4.340 0.002 0.000 0.237 222 R C 2.156 178.605 176.300 0.248 0.000 1.137 222 R CA 2.336 58.650 56.100 0.356 0.000 0.951 222 R CB -0.531 29.936 30.300 0.280 0.000 0.851 222 R HN 0.382 nan 8.270 nan 0.000 0.434 223 D N -0.365 120.095 120.400 0.100 0.000 2.117 223 D HA -0.120 4.521 4.640 0.002 0.000 0.197 223 D C 1.827 178.088 176.300 -0.066 0.000 0.987 223 D CA 1.671 55.694 54.000 0.037 0.000 0.829 223 D CB -0.050 40.741 40.800 -0.015 0.000 0.961 223 D HN 0.412 nan 8.370 nan 0.000 0.460 224 A N 0.111 122.798 122.820 -0.222 0.000 1.902 224 A HA -0.126 4.195 4.320 0.002 0.000 0.217 224 A C 2.370 179.868 177.584 -0.143 0.000 1.181 224 A CA 1.222 52.984 52.037 -0.458 0.000 0.623 224 A CB -0.813 17.818 19.000 -0.616 0.000 0.818 224 A HN 0.403 nan 8.150 nan 0.000 0.443 225 I N -0.430 120.099 120.570 -0.068 0.000 2.315 225 I HA -0.237 3.934 4.170 0.002 0.000 0.248 225 I C 2.245 178.355 176.117 -0.011 0.000 1.117 225 I CA 1.120 62.371 61.300 -0.082 0.000 1.404 225 I CB -0.283 37.556 38.000 -0.267 0.000 1.071 225 I HN 0.308 nan 8.210 nan 0.000 0.419 226 I N 0.709 121.324 120.570 0.076 0.000 2.226 226 I HA -0.300 3.871 4.170 0.002 0.000 0.245 226 I C 2.458 178.624 176.117 0.081 0.000 1.100 226 I CA 1.558 62.926 61.300 0.114 0.000 1.374 226 I CB -0.315 37.768 38.000 0.138 0.000 1.057 226 I HN 0.163 nan 8.210 nan 0.000 0.413 227 K N 0.623 121.058 120.400 0.059 0.000 2.057 227 K HA -0.095 4.225 4.320 0.002 0.000 0.206 227 K C 2.096 178.764 176.600 0.113 0.000 1.050 227 K CA 1.167 57.499 56.287 0.076 0.000 0.935 227 K CB -0.136 32.336 32.500 -0.047 0.000 0.715 227 K HN 0.242 nan 8.250 nan 0.000 0.439 228 L N 0.499 121.759 121.223 0.062 0.000 2.083 228 L HA -0.188 4.153 4.340 0.002 0.000 0.209 228 L C 2.555 179.499 176.870 0.123 0.000 1.083 228 L CA 1.053 55.969 54.840 0.127 0.000 0.752 228 L CB -0.548 41.577 42.059 0.110 0.000 0.899 228 L HN 0.227 nan 8.230 nan 0.000 0.433 229 A N 0.324 123.191 122.820 0.078 0.000 1.883 229 A HA -0.240 4.081 4.320 0.002 0.000 0.217 229 A C 2.310 179.941 177.584 0.078 0.000 1.186 229 A CA 1.834 53.909 52.037 0.064 0.000 0.624 229 A CB -0.377 18.655 19.000 0.052 0.000 0.822 229 A HN 0.327 nan 8.150 nan 0.000 0.444 230 K N -0.638 119.818 120.400 0.095 0.000 2.097 230 K HA -0.126 4.195 4.320 0.002 0.000 0.206 230 K C 1.989 178.653 176.600 0.108 0.000 1.049 230 K CA 1.214 57.556 56.287 0.092 0.000 0.933 230 K CB -0.120 32.442 32.500 0.103 0.000 0.717 230 K HN 0.359 nan 8.250 nan 0.000 0.442 231 E N 1.013 121.311 120.200 0.162 0.000 2.110 231 E HA -0.130 4.221 4.350 0.002 0.000 0.193 231 E C 1.763 178.420 176.600 0.095 0.000 0.988 231 E CA 1.007 57.501 56.400 0.157 0.000 0.804 231 E CB 0.001 29.863 29.700 0.270 0.000 0.745 231 E HN 0.314 nan 8.360 nan 0.000 0.458 232 L N -0.588 120.688 121.223 0.089 0.000 2.599 232 L HA 0.064 4.405 4.340 0.002 0.000 0.230 232 L C 1.319 178.215 176.870 0.043 0.000 1.141 232 L CA 0.489 55.364 54.840 0.058 0.000 0.877 232 L CB -0.111 41.980 42.059 0.053 0.000 1.009 232 L HN 0.214 nan 8.230 nan 0.000 0.447 233 G N 0.772 109.599 108.800 0.044 0.000 2.143 233 G HA2 -0.283 3.678 3.960 0.002 0.000 0.248 233 G HA3 -0.283 3.678 3.960 0.002 0.000 0.248 233 G C 0.186 175.102 174.900 0.026 0.000 0.991 233 G CA -0.198 44.920 45.100 0.031 0.000 0.689 233 G HN 0.307 nan 8.290 nan 0.000 0.522 234 I N 1.009 121.598 120.570 0.031 0.000 2.342 234 I HA 0.273 4.444 4.170 0.002 0.000 0.291 234 I C 0.861 176.982 176.117 0.006 0.000 1.010 234 I CA -0.548 60.765 61.300 0.023 0.000 1.308 234 I CB 1.296 39.316 38.000 0.034 0.000 1.400 234 I HN 0.234 nan 8.210 nan 0.000 0.488 235 E N 5.655 125.844 120.200 -0.019 0.000 2.373 235 E HA 0.296 4.647 4.350 0.002 0.000 0.267 235 E C -1.340 175.199 176.600 -0.101 0.000 1.032 235 E CA -0.350 56.017 56.400 -0.056 0.000 0.889 235 E CB 1.124 30.778 29.700 -0.076 0.000 0.984 235 E HN 0.343 nan 8.360 nan 0.000 0.425 236 V N 5.229 125.080 119.914 -0.104 0.000 2.604 236 V HA 0.455 4.576 4.120 0.002 0.000 0.305 236 V C -0.402 175.577 176.094 -0.192 0.000 1.043 236 V CA -0.733 61.492 62.300 -0.125 0.000 0.888 236 V CB 1.838 33.651 31.823 -0.017 0.000 0.995 236 V HN 0.686 nan 8.190 nan 0.000 0.429 237 R N 2.870 123.190 120.500 -0.300 0.000 2.435 237 R HA 0.444 4.785 4.340 0.002 0.000 0.308 237 R C -0.890 175.326 176.300 -0.140 0.000 0.975 237 R CA -0.543 55.405 56.100 -0.253 0.000 0.867 237 R CB 2.189 32.256 30.300 -0.389 0.000 1.171 237 R HN 0.713 nan 8.270 nan 0.000 0.470 238 E N 4.100 124.229 120.200 -0.118 0.000 2.044 238 E HA 0.071 4.422 4.350 0.002 0.000 0.282 238 E C -0.464 176.067 176.600 -0.116 0.000 1.031 238 E CA -0.208 56.109 56.400 -0.138 0.000 0.824 238 E CB 1.125 30.711 29.700 -0.191 0.000 1.076 238 E HN 0.480 nan 8.360 nan 0.000 0.395 239 Q N 0.012 119.761 119.800 -0.085 0.000 2.575 239 Q HA 0.421 4.762 4.340 0.002 0.000 0.290 239 Q C -1.032 174.901 176.000 -0.110 0.000 0.963 239 Q CA -1.006 54.749 55.803 -0.080 0.000 0.783 239 Q CB 0.827 29.559 28.738 -0.009 0.000 1.467 239 Q HN 0.159 nan 8.270 nan 0.000 0.402 240 V N 1.653 121.461 119.914 -0.176 0.000 2.763 240 V HA 0.168 4.289 4.120 0.002 0.000 0.306 240 V C -0.087 175.879 176.094 -0.214 0.000 1.059 240 V CA 0.226 62.365 62.300 -0.269 0.000 1.138 240 V CB 0.219 31.731 31.823 -0.519 0.000 0.940 240 V HN 0.566 nan 8.190 nan 0.000 0.489 241 L N 3.918 125.041 121.223 -0.166 0.000 2.408 241 L HA 0.499 4.839 4.340 0.002 0.000 0.268 241 L C 0.279 177.144 176.870 -0.010 0.000 0.986 241 L CA -0.408 54.366 54.840 -0.109 0.000 0.820 241 L CB 2.359 44.349 42.059 -0.115 0.000 1.303 241 L HN 0.781 nan 8.230 nan 0.000 0.411 242 S N 2.022 117.720 115.700 -0.003 0.000 2.593 242 S HA 0.226 4.697 4.470 0.002 0.000 0.269 242 S C 1.065 175.646 174.600 -0.033 0.000 1.334 242 S CA -0.467 57.772 58.200 0.066 0.000 1.015 242 S CB 1.427 64.642 63.200 0.026 0.000 0.912 242 S HN 0.771 nan 8.310 nan 0.000 0.541 243 R N 1.584 122.059 120.500 -0.042 0.000 2.073 243 R HA -0.140 4.201 4.340 0.002 0.000 0.234 243 R C 2.054 178.189 176.300 -0.275 0.000 1.134 243 R CA 2.098 58.120 56.100 -0.131 0.000 0.952 243 R CB -0.833 29.412 30.300 -0.092 0.000 0.850 243 R HN 0.972 nan 8.270 nan 0.000 0.433 244 E N 0.733 120.821 120.200 -0.186 0.000 2.338 244 E HA -0.113 4.237 4.350 0.002 0.000 0.197 244 E C 1.532 177.989 176.600 -0.238 0.000 1.007 244 E CA 1.323 57.596 56.400 -0.212 0.000 0.849 244 E CB -0.291 29.434 29.700 0.041 0.000 0.774 244 E HN 0.413 nan 8.360 nan 0.000 0.506 245 S N 1.198 116.779 115.700 -0.198 0.000 2.440 245 S HA -0.119 4.352 4.470 0.002 0.000 0.238 245 S C 2.118 176.593 174.600 -0.209 0.000 1.010 245 S CA 0.726 58.817 58.200 -0.182 0.000 0.972 245 S CB -0.696 62.385 63.200 -0.198 0.000 0.774 245 S HN 0.280 nan 8.310 nan 0.000 0.501 246 L N -0.501 120.523 121.223 -0.331 0.000 2.201 246 L HA -0.028 4.313 4.340 0.002 0.000 0.212 246 L C 2.153 178.920 176.870 -0.172 0.000 1.105 246 L CA 1.329 55.988 54.840 -0.301 0.000 0.775 246 L CB -0.494 41.315 42.059 -0.417 0.000 0.913 246 L HN 0.409 nan 8.230 nan 0.000 0.440 247 Y N -1.353 118.941 120.300 -0.010 0.000 2.517 247 Y HA 0.027 4.578 4.550 0.002 0.000 0.281 247 Y C 2.005 177.902 175.900 -0.005 0.000 1.125 247 Y CA -0.095 58.005 58.100 -0.000 0.000 1.283 247 Y CB 0.198 38.658 38.460 0.000 0.000 1.042 247 Y HN 0.081 nan 8.280 nan 0.000 0.547 248 L N -0.614 120.661 121.223 0.087 0.000 2.590 248 L HA 0.339 4.680 4.340 0.002 0.000 0.227 248 L C 1.175 178.049 176.870 0.006 0.000 1.099 248 L CA -0.417 54.448 54.840 0.042 0.000 0.872 248 L CB -0.163 41.903 42.059 0.010 0.000 1.088 248 L HN 0.008 nan 8.230 nan 0.000 0.479 249 A N 0.469 123.280 122.820 -0.014 0.000 2.445 249 A HA 0.030 4.351 4.320 0.002 0.000 0.242 249 A C 0.697 178.305 177.584 0.040 0.000 1.075 249 A CA -0.164 51.866 52.037 -0.013 0.000 0.777 249 A CB 0.249 19.233 19.000 -0.026 0.000 1.013 249 A HN 0.153 nan 8.150 nan 0.000 0.493 250 D N 0.582 121.016 120.400 0.058 0.000 2.149 250 D HA 0.004 4.645 4.640 0.002 0.000 0.201 250 D C 0.301 176.658 176.300 0.094 0.000 0.972 250 D CA 1.404 55.450 54.000 0.076 0.000 0.835 250 D CB 0.273 41.123 40.800 0.085 0.000 0.966 250 D HN 0.770 nan 8.370 nan 0.000 0.476 251 E N -0.614 119.657 120.200 0.117 0.000 2.383 251 E HA 0.573 4.924 4.350 0.002 0.000 0.275 251 E C -1.228 175.467 176.600 0.158 0.000 0.918 251 E CA -0.741 55.751 56.400 0.153 0.000 0.764 251 E CB 3.434 33.253 29.700 0.197 0.000 1.252 251 E HN -0.291 nan 8.360 nan 0.000 0.449 252 V N 2.203 122.228 119.914 0.184 0.000 2.808 252 V HA 0.611 4.732 4.120 0.002 0.000 0.308 252 V C -1.246 175.003 176.094 0.259 0.000 1.099 252 V CA -0.869 61.515 62.300 0.140 0.000 0.920 252 V CB 1.236 33.109 31.823 0.084 0.000 1.014 252 V HN 0.690 nan 8.190 nan 0.000 0.425 253 F N 2.074 122.099 119.950 0.126 0.000 2.668 253 F HA 0.875 5.403 4.527 0.002 0.000 0.309 253 F C -1.135 174.761 175.800 0.160 0.000 1.117 253 F CA -1.245 56.820 58.000 0.109 0.000 0.951 253 F CB 1.862 40.894 39.000 0.053 0.000 1.323 253 F HN 0.351 nan 8.300 nan 0.000 0.451 254 M N 2.568 122.397 119.600 0.381 0.000 2.508 254 M HA 0.646 5.127 4.480 0.002 0.000 0.327 254 M C -0.681 175.825 176.300 0.343 0.000 1.160 254 M CA -0.844 54.625 55.300 0.282 0.000 0.980 254 M CB 2.348 35.064 32.600 0.194 0.000 1.693 254 M HN 0.818 nan 8.290 nan 0.000 0.452 255 S N 0.644 116.521 115.700 0.294 0.000 2.542 255 S HA 1.021 5.492 4.470 0.002 0.000 0.293 255 S C -0.585 174.093 174.600 0.130 0.000 1.089 255 S CA -0.515 57.806 58.200 0.202 0.000 0.961 255 S CB 2.363 65.741 63.200 0.298 0.000 1.062 255 S HN 1.119 nan 8.310 nan 0.000 0.483 256 G N 0.431 109.266 108.800 0.057 0.000 2.338 256 G HA2 0.418 4.379 3.960 0.002 0.000 0.295 256 G HA3 0.418 4.379 3.960 0.002 0.000 0.295 256 G C 0.063 175.007 174.900 0.073 0.000 1.461 256 G CA -0.085 45.056 45.100 0.068 0.000 0.817 256 G HN 0.610 nan 8.290 nan 0.000 0.556 257 T N 0.939 115.579 114.554 0.144 0.000 2.674 257 T HA 0.001 4.352 4.350 0.002 0.000 0.265 257 T C 2.786 177.582 174.700 0.160 0.000 1.039 257 T CA 2.795 65.026 62.100 0.218 0.000 1.150 257 T CB -0.391 68.636 68.868 0.264 0.000 0.864 257 T HN 1.013 nan 8.240 nan 0.000 0.427 258 A N 1.215 124.056 122.820 0.035 0.000 1.898 258 A HA 0.309 4.630 4.320 0.002 0.000 0.216 258 A C 2.446 179.955 177.584 -0.124 0.000 1.181 258 A CA 1.582 53.505 52.037 -0.190 0.000 0.620 258 A CB -0.841 17.707 19.000 -0.753 0.000 0.819 258 A HN 0.499 nan 8.150 nan 0.000 0.442 259 A N -1.371 121.398 122.820 -0.084 0.000 2.218 259 A HA 0.292 4.613 4.320 0.002 0.000 0.209 259 A C 0.880 178.489 177.584 0.043 0.000 1.168 259 A CA 1.045 53.119 52.037 0.062 0.000 0.804 259 A CB -0.338 18.745 19.000 0.139 0.000 0.834 259 A HN 0.604 nan 8.150 nan 0.000 0.482 260 E N -1.405 118.795 120.200 0.001 0.000 3.357 260 E HA -0.274 4.077 4.350 0.002 0.000 0.416 260 E C -0.307 176.128 176.600 -0.275 0.000 1.565 260 E CA 1.774 58.083 56.400 -0.152 0.000 1.422 260 E CB -0.998 28.725 29.700 0.038 0.000 1.536 260 E HN 0.470 nan 8.360 nan 0.000 0.459 261 I N 1.504 121.902 120.570 -0.286 0.000 2.437 261 I HA 0.215 4.386 4.170 0.002 0.000 0.279 261 I C -0.787 175.300 176.117 -0.051 0.000 1.028 261 I CA -0.196 60.958 61.300 -0.244 0.000 1.142 261 I CB 1.594 39.291 38.000 -0.506 0.000 1.266 261 I HN 0.138 nan 8.210 nan 0.000 0.461 262 T N 6.919 121.511 114.554 0.063 0.000 2.772 262 T HA 0.373 4.724 4.350 0.002 0.000 0.288 262 T C -2.504 172.289 174.700 0.155 0.000 0.994 262 T CA -1.451 60.711 62.100 0.103 0.000 0.951 262 T CB 1.463 70.402 68.868 0.119 0.000 0.933 262 T HN 0.168 nan 8.240 nan 0.000 0.447 263 P HA 0.248 nan 4.420 nan 0.000 0.271 263 P C -0.905 176.491 177.300 0.159 0.000 1.218 263 P CA -0.469 62.725 63.100 0.157 0.000 0.780 263 P CB 0.575 32.330 31.700 0.093 0.000 0.901 264 V N 4.327 124.348 119.914 0.177 0.000 2.334 264 V HA 0.232 4.353 4.120 0.002 0.000 0.281 264 V C 1.543 177.715 176.094 0.129 0.000 1.016 264 V CA -0.319 62.068 62.300 0.145 0.000 0.832 264 V CB 0.894 32.801 31.823 0.140 0.000 0.999 264 V HN 0.571 nan 8.190 nan 0.000 0.439 265 R N 2.792 123.359 120.500 0.112 0.000 2.276 265 R HA 0.204 4.545 4.340 0.002 0.000 0.196 265 R C 0.515 176.877 176.300 0.102 0.000 0.961 265 R CA 0.586 56.744 56.100 0.097 0.000 1.024 265 R CB 0.300 30.646 30.300 0.077 0.000 0.940 265 R HN 0.645 nan 8.270 nan 0.000 0.480 266 S N -0.737 115.037 115.700 0.123 0.000 2.543 266 S HA 0.469 4.940 4.470 0.002 0.000 0.274 266 S C -1.071 173.639 174.600 0.183 0.000 1.149 266 S CA -0.940 57.346 58.200 0.142 0.000 0.866 266 S CB 2.342 65.617 63.200 0.126 0.000 1.111 266 S HN -0.064 nan 8.310 nan 0.000 0.457 267 V N 2.524 122.566 119.914 0.213 0.000 2.483 267 V HA 0.504 4.625 4.120 0.002 0.000 0.297 267 V C -0.586 175.688 176.094 0.300 0.000 1.027 267 V CA -0.517 61.925 62.300 0.237 0.000 0.855 267 V CB 1.231 33.180 31.823 0.211 0.000 0.995 267 V HN 1.109 nan 8.190 nan 0.000 0.424 268 D N 4.007 124.559 120.400 0.254 0.000 2.811 268 D HA -0.208 4.433 4.640 0.002 0.000 0.231 268 D C 1.359 177.804 176.300 0.241 0.000 1.157 268 D CA 1.828 55.969 54.000 0.234 0.000 0.716 268 D CB -1.072 39.847 40.800 0.199 0.000 1.077 268 D HN 1.486 nan 8.370 nan 0.000 0.428 269 G N -0.827 108.146 108.800 0.288 0.000 2.205 269 G HA2 -0.340 3.621 3.960 0.002 0.000 0.261 269 G HA3 -0.340 3.621 3.960 0.002 0.000 0.261 269 G C 0.413 175.355 174.900 0.070 0.000 0.980 269 G CA 0.282 45.467 45.100 0.143 0.000 0.632 269 G HN 0.535 nan 8.290 nan 0.000 0.533 270 I N 1.609 122.220 120.570 0.068 0.000 2.325 270 I HA 0.214 4.385 4.170 0.002 0.000 0.291 270 I C 0.946 177.115 176.117 0.086 0.000 1.019 270 I CA -0.458 60.856 61.300 0.023 0.000 1.302 270 I CB 1.405 39.355 38.000 -0.084 0.000 1.401 270 I HN 0.215 nan 8.210 nan 0.000 0.485 271 Q N 4.996 124.832 119.800 0.060 0.000 2.330 271 Q HA 0.164 4.505 4.340 0.002 0.000 0.279 271 Q C -1.024 175.027 176.000 0.085 0.000 1.024 271 Q CA -0.168 55.677 55.803 0.070 0.000 0.900 271 Q CB 1.083 29.849 28.738 0.047 0.000 1.221 271 Q HN 0.459 nan 8.270 nan 0.000 0.396 272 V N 5.327 125.297 119.914 0.094 0.000 2.383 272 V HA 0.380 4.501 4.120 0.002 0.000 0.275 272 V C 1.053 177.194 176.094 0.080 0.000 1.036 272 V CA 0.638 62.996 62.300 0.096 0.000 0.889 272 V CB 0.190 32.077 31.823 0.106 0.000 0.985 272 V HN 1.151 nan 8.190 nan 0.000 0.459 273 G N 5.916 114.759 108.800 0.072 0.000 2.634 273 G HA2 -0.321 3.640 3.960 0.002 0.000 0.309 273 G HA3 -0.321 3.640 3.960 0.002 0.000 0.309 273 G C 0.480 175.411 174.900 0.053 0.000 1.265 273 G CA 0.737 45.874 45.100 0.062 0.000 0.998 273 G HN 0.849 nan 8.290 nan 0.000 0.551 274 E N 1.590 121.820 120.200 0.050 0.000 2.502 274 E HA 0.412 4.763 4.350 0.002 0.000 0.194 274 E C 1.790 178.415 176.600 0.042 0.000 1.062 274 E CA 1.399 57.824 56.400 0.041 0.000 0.867 274 E CB -0.402 29.321 29.700 0.038 0.000 0.888 274 E HN 2.229 nan 8.360 nan 0.000 0.510 275 G N 0.184 109.014 108.800 0.051 0.000 2.136 275 G HA2 -0.281 3.679 3.960 0.002 0.000 0.242 275 G HA3 -0.281 3.679 3.960 0.002 0.000 0.242 275 G C 0.264 175.193 174.900 0.049 0.000 0.989 275 G CA 0.237 45.368 45.100 0.051 0.000 0.682 275 G HN 0.142 nan 8.290 nan 0.000 0.522 276 R N -1.411 119.120 120.500 0.051 0.000 2.947 276 R HA 0.559 4.900 4.340 0.002 0.000 0.253 276 R C 0.244 176.577 176.300 0.055 0.000 1.208 276 R CA -0.158 55.971 56.100 0.047 0.000 1.012 276 R CB 0.544 30.866 30.300 0.037 0.000 1.267 276 R HN 0.435 nan 8.270 nan 0.000 0.473 277 C N 1.345 120.674 119.300 0.047 0.000 2.596 277 C HA 0.365 4.826 4.460 0.002 0.000 0.414 277 C C 1.165 176.183 174.990 0.047 0.000 1.396 277 C CA 0.140 59.186 59.018 0.046 0.000 1.698 277 C CB -0.948 26.809 27.740 0.028 0.000 2.572 277 C HN 0.682 nan 8.230 nan 0.000 0.604 278 G N 6.744 115.580 108.800 0.061 0.000 2.562 278 G HA2 0.428 4.389 3.960 0.002 0.000 0.275 278 G HA3 0.428 4.389 3.960 0.002 0.000 0.275 278 G C -1.191 173.736 174.900 0.045 0.000 1.196 278 G CA -0.495 44.644 45.100 0.064 0.000 0.908 278 G HN 0.617 nan 8.290 nan 0.000 0.524 279 P HA -0.112 nan 4.420 nan 0.000 0.216 279 P C 1.854 179.170 177.300 0.027 0.000 1.153 279 P CA 0.846 63.967 63.100 0.034 0.000 0.848 279 P CB 0.169 31.892 31.700 0.038 0.000 0.787 280 V N 0.309 120.251 119.914 0.046 0.000 2.453 280 V HA -0.140 3.981 4.120 0.002 0.000 0.247 280 V C 2.638 178.722 176.094 -0.017 0.000 1.048 280 V CA 2.370 64.696 62.300 0.042 0.000 1.049 280 V CB -1.890 29.990 31.823 0.095 0.000 0.672 280 V HN 0.164 nan 8.190 nan 0.000 0.457 281 T N -0.612 113.923 114.554 -0.032 0.000 2.833 281 T HA -0.168 4.183 4.350 0.002 0.000 0.269 281 T C 2.053 176.628 174.700 -0.209 0.000 1.054 281 T CA 1.073 63.025 62.100 -0.247 0.000 1.135 281 T CB -0.178 68.596 68.868 -0.157 0.000 0.869 281 T HN 0.183 nan 8.240 nan 0.000 0.466 282 K N 1.497 121.849 120.400 -0.079 0.000 2.025 282 K HA 0.037 4.358 4.320 0.002 0.000 0.207 282 K C 2.432 179.014 176.600 -0.030 0.000 1.049 282 K CA 1.207 57.471 56.287 -0.038 0.000 0.933 282 K CB -0.209 32.289 32.500 -0.003 0.000 0.714 282 K HN 0.317 nan 8.250 nan 0.000 0.438 283 R N 0.120 120.604 120.500 -0.028 0.000 2.073 283 R HA -0.019 4.322 4.340 0.002 0.000 0.234 283 R C 2.516 178.799 176.300 -0.028 0.000 1.134 283 R CA 1.456 57.549 56.100 -0.012 0.000 0.952 283 R CB -0.373 29.927 30.300 0.000 0.000 0.850 283 R HN 0.191 nan 8.270 nan 0.000 0.433 284 I N 0.729 121.246 120.570 -0.089 0.000 2.226 284 I HA -0.301 3.870 4.170 0.002 0.000 0.245 284 I C 2.803 178.847 176.117 -0.122 0.000 1.100 284 I CA 1.330 62.551 61.300 -0.131 0.000 1.374 284 I CB -0.352 37.486 38.000 -0.271 0.000 1.057 284 I HN 0.289 nan 8.210 nan 0.000 0.413 285 Q N 0.715 120.424 119.800 -0.152 0.000 2.084 285 Q HA -0.255 4.086 4.340 0.002 0.000 0.202 285 Q C 2.249 178.339 176.000 0.149 0.000 0.978 285 Q CA 1.586 57.361 55.803 -0.046 0.000 0.844 285 Q CB 0.055 28.789 28.738 -0.007 0.000 0.898 285 Q HN 0.541 nan 8.270 nan 0.000 0.426 286 Q N -0.625 119.242 119.800 0.111 0.000 2.119 286 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 286 Q C 2.058 178.118 176.000 0.099 0.000 0.972 286 Q CA 1.119 57.004 55.803 0.137 0.000 0.847 286 Q CB -0.092 28.691 28.738 0.075 0.000 0.903 286 Q HN 0.452 nan 8.270 nan 0.000 0.433 287 A N 0.657 123.512 122.820 0.059 0.000 1.902 287 A HA -0.195 4.126 4.320 0.002 0.000 0.217 287 A C 1.840 179.432 177.584 0.014 0.000 1.181 287 A CA 1.067 53.130 52.037 0.043 0.000 0.623 287 A CB -0.741 18.293 19.000 0.057 0.000 0.818 287 A HN 0.417 nan 8.150 nan 0.000 0.443 288 F N -0.215 119.641 119.950 -0.157 0.000 2.026 288 F HA -0.157 4.371 4.527 0.001 0.000 0.296 288 F C 1.818 177.406 175.800 -0.353 0.000 1.133 288 F CA 1.854 59.665 58.000 -0.315 0.000 1.188 288 F CB -0.526 38.168 39.000 -0.511 0.000 0.968 288 F HN 0.198 nan 8.300 nan 0.000 0.476 289 F N 0.820 120.767 119.950 -0.004 0.000 2.546 289 F HA 0.066 4.595 4.527 0.002 0.000 0.298 289 F C 2.551 178.281 175.800 -0.118 0.000 1.120 289 F CA 0.937 58.933 58.000 -0.006 0.000 1.456 289 F CB -1.408 37.690 39.000 0.163 0.000 1.088 289 F HN 0.096 nan 8.300 nan 0.000 0.572 290 G N -0.297 108.491 108.800 -0.021 0.000 2.534 290 G HA2 -0.130 3.831 3.960 0.002 0.000 0.217 290 G HA3 -0.130 3.831 3.960 0.002 0.000 0.217 290 G C 1.735 176.493 174.900 -0.237 0.000 1.128 290 G CA 0.277 45.331 45.100 -0.078 0.000 0.784 290 G HN 0.348 nan 8.290 nan 0.000 0.542 291 L N -0.686 120.247 121.223 -0.484 0.000 2.093 291 L HA 0.075 4.416 4.340 0.002 0.000 0.208 291 L C 1.869 178.367 176.870 -0.621 0.000 1.085 291 L CA 0.712 55.166 54.840 -0.643 0.000 0.755 291 L CB -0.255 41.196 42.059 -1.013 0.000 0.904 291 L HN 0.214 nan 8.230 nan 0.000 0.435 292 F N -1.193 118.687 119.950 -0.117 0.000 2.731 292 F HA 0.021 4.549 4.527 0.001 0.000 0.304 292 F C 1.860 177.708 175.800 0.080 0.000 1.133 292 F CA 0.491 58.503 58.000 0.021 0.000 1.380 292 F CB -0.400 38.573 39.000 -0.044 0.000 1.079 292 F HN 0.080 nan 8.300 nan 0.000 0.550 293 T N -5.231 109.287 114.554 -0.060 0.000 2.986 293 T HA 0.481 4.832 4.350 0.002 0.000 0.264 293 T C 1.666 175.971 174.700 -0.659 0.000 0.964 293 T CA 0.467 62.470 62.100 -0.161 0.000 0.895 293 T CB 0.705 69.542 68.868 -0.051 0.000 1.163 293 T HN 0.298 nan 8.240 nan 0.000 0.517 294 G N 1.710 109.965 108.800 -0.908 0.000 2.258 294 G HA2 -0.304 3.657 3.960 0.002 0.000 0.233 294 G HA3 -0.304 3.657 3.960 0.002 0.000 0.233 294 G C 0.779 175.485 174.900 -0.323 0.000 1.006 294 G CA 0.455 45.052 45.100 -0.838 0.000 0.620 294 G HN 0.518 nan 8.290 nan 0.000 0.511 295 E N 0.278 120.336 120.200 -0.236 0.000 2.130 295 E HA -0.056 4.295 4.350 0.002 0.000 0.196 295 E C 0.625 177.162 176.600 -0.104 0.000 0.998 295 E CA 1.419 57.743 56.400 -0.126 0.000 0.806 295 E CB -0.094 29.557 29.700 -0.081 0.000 0.738 295 E HN 0.481 nan 8.360 nan 0.000 0.459 296 T N 1.210 115.690 114.554 -0.124 0.000 2.753 296 T HA 0.130 4.481 4.350 0.002 0.000 0.297 296 T C -0.426 174.218 174.700 -0.094 0.000 0.981 296 T CA -0.408 61.643 62.100 -0.081 0.000 0.956 296 T CB 1.271 70.101 68.868 -0.063 0.000 0.936 296 T HN 0.085 nan 8.240 nan 0.000 0.463 297 E N 3.116 123.259 120.200 -0.094 0.000 2.351 297 E HA -0.050 4.301 4.350 0.002 0.000 0.266 297 E C -0.182 176.326 176.600 -0.154 0.000 1.031 297 E CA -0.447 55.878 56.400 -0.126 0.000 0.911 297 E CB 0.432 30.037 29.700 -0.159 0.000 0.986 297 E HN 0.412 nan 8.360 nan 0.000 0.446 298 D N 4.969 125.301 120.400 -0.113 0.000 2.541 298 D HA -0.014 4.627 4.640 0.002 0.000 0.231 298 D C 0.258 176.367 176.300 -0.318 0.000 1.163 298 D CA 0.266 54.203 54.000 -0.105 0.000 1.077 298 D CB 0.176 40.974 40.800 -0.004 0.000 1.110 298 D HN 0.423 nan 8.370 nan 0.000 0.499 299 K N 1.484 121.452 120.400 -0.720 0.000 2.365 299 K HA -0.048 4.273 4.320 0.002 0.000 0.199 299 K C 1.092 177.080 176.600 -1.020 0.000 1.045 299 K CA 0.697 56.370 56.287 -1.023 0.000 0.962 299 K CB 0.359 31.945 32.500 -1.522 0.000 0.759 299 K HN 0.552 nan 8.250 nan 0.000 0.469 300 W N 0.092 121.004 121.300 -0.647 0.000 3.058 300 W HA 0.229 4.890 4.660 0.001 0.000 0.306 300 W C 0.575 176.842 176.519 -0.420 0.000 1.188 300 W CA 0.171 57.131 57.345 -0.643 0.000 1.651 300 W CB 0.348 29.097 29.460 -1.185 0.000 1.051 300 W HN 0.173 nan 8.180 nan 0.000 0.592 301 G N 1.019 109.738 108.800 -0.135 0.000 2.341 301 G HA2 -0.269 3.692 3.960 0.002 0.000 0.278 301 G HA3 -0.269 3.692 3.960 0.002 0.000 0.278 301 G C 0.114 175.133 174.900 0.199 0.000 1.111 301 G CA -0.041 45.075 45.100 0.026 0.000 0.982 301 G HN 0.235 nan 8.290 nan 0.000 0.502 302 W N -0.461 120.908 121.300 0.114 0.000 3.197 302 W HA 0.392 5.053 4.660 0.001 0.000 0.274 302 W C 1.108 177.658 176.519 0.050 0.000 1.297 302 W CA -0.259 57.077 57.345 -0.015 0.000 1.662 302 W CB -0.021 29.381 29.460 -0.097 0.000 1.106 302 W HN 0.300 nan 8.180 nan 0.000 0.663 303 L N 1.548 122.966 121.223 0.325 0.000 2.276 303 L HA 0.232 4.573 4.340 0.002 0.000 0.286 303 L C -0.457 176.539 176.870 0.211 0.000 1.024 303 L CA -0.376 54.642 54.840 0.296 0.000 0.826 303 L CB 0.932 43.149 42.059 0.263 0.000 1.211 303 L HN -0.353 nan 8.230 nan 0.000 0.422 304 D N 3.486 124.017 120.400 0.218 0.000 2.428 304 D HA 0.116 4.757 4.640 0.002 0.000 0.221 304 D C -0.092 176.300 176.300 0.152 0.000 1.123 304 D CA -0.228 53.883 54.000 0.185 0.000 0.869 304 D CB 0.786 41.745 40.800 0.265 0.000 1.032 304 D HN 0.365 nan 8.370 nan 0.000 0.506 305 Q N 2.378 122.245 119.800 0.111 0.000 2.286 305 Q HA 0.023 4.364 4.340 0.002 0.000 0.290 305 Q C 0.962 177.006 176.000 0.073 0.000 1.049 305 Q CA -0.146 55.706 55.803 0.081 0.000 0.923 305 Q CB 1.798 30.566 28.738 0.049 0.000 1.183 305 Q HN 0.424 nan 8.270 nan 0.000 0.383 306 V N 2.792 122.741 119.914 0.058 0.000 2.346 306 V HA -0.143 3.978 4.120 0.002 0.000 0.244 306 V C 0.360 176.473 176.094 0.031 0.000 1.037 306 V CA 1.414 63.739 62.300 0.041 0.000 1.029 306 V CB -0.833 31.003 31.823 0.022 0.000 0.663 306 V HN 1.029 nan 8.190 nan 0.000 0.454 307 N N 0.000 118.716 118.700 0.026 0.000 1.763 307 N HA 0.000 4.741 4.740 0.002 0.000 0.220 307 N CA 0.000 53.061 53.050 0.018 0.000 0.885 307 N CB 0.000 38.498 38.487 0.018 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667