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 1iyd_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 0.000 176.027 176.600 -0.956 0.000 0.988 4 K CA 0.000 55.454 56.287 -1.388 0.000 0.838 4 K CB 0.000 31.812 32.500 -1.147 0.000 1.064 5 A N 1.294 123.436 122.820 -1.131 0.000 3.458 5 A HA 0.528 4.850 4.320 0.003 0.000 0.205 5 A C -0.443 177.104 177.584 -0.061 0.000 1.060 5 A CA -0.161 51.741 52.037 -0.226 0.000 0.829 5 A CB 0.582 19.701 19.000 0.198 0.000 1.419 5 A HN 0.756 nan 8.150 nan 0.000 0.644 6 D N -2.149 118.371 120.400 0.200 0.000 2.525 6 D HA 0.230 4.872 4.640 0.003 0.000 0.248 6 D C -0.644 175.776 176.300 0.200 0.000 1.000 6 D CA 1.262 55.357 54.000 0.158 0.000 0.923 6 D CB 0.296 41.182 40.800 0.143 0.000 1.101 6 D HN 0.393 nan 8.370 nan 0.000 0.493 7 Y N -0.252 120.225 120.300 0.295 0.000 2.598 7 Y HA 0.586 5.138 4.550 0.003 0.000 0.340 7 Y C -0.069 176.005 175.900 0.291 0.000 1.038 7 Y CA -0.882 57.374 58.100 0.261 0.000 1.100 7 Y CB 2.137 40.711 38.460 0.189 0.000 1.281 7 Y HN -0.327 nan 8.280 nan 0.000 0.488 8 I N 0.421 121.219 120.570 0.379 0.000 2.607 8 I HA 0.116 4.288 4.170 0.003 0.000 0.290 8 I C -1.560 174.730 176.117 0.289 0.000 1.129 8 I CA -0.747 60.695 61.300 0.238 0.000 1.042 8 I CB 2.020 39.995 38.000 -0.042 0.000 1.242 8 I HN 0.648 nan 8.210 nan 0.000 0.421 9 W N 7.739 129.111 121.300 0.119 0.000 2.419 9 W HA 0.317 4.978 4.660 0.002 0.000 0.312 9 W C -1.329 175.288 176.519 0.164 0.000 1.323 9 W CA -0.148 57.275 57.345 0.131 0.000 1.293 9 W CB 0.446 29.960 29.460 0.091 0.000 1.324 9 W HN 0.303 nan 8.180 nan 0.000 0.512 10 F N 8.427 128.110 119.950 -0.444 0.000 2.500 10 F HA 0.181 4.710 4.527 0.002 0.000 0.349 10 F C 0.224 175.595 175.800 -0.715 0.000 1.127 10 F CA -1.088 56.663 58.000 -0.416 0.000 0.998 10 F CB 0.563 39.442 39.000 -0.201 0.000 1.237 10 F HN 0.401 nan 8.300 nan 0.000 0.439 11 N N 4.425 122.873 118.700 -0.420 0.000 2.714 11 N HA -0.209 4.533 4.740 0.003 0.000 0.253 11 N C 0.782 175.883 175.510 -0.682 0.000 1.024 11 N CA 1.436 54.200 53.050 -0.476 0.000 0.726 11 N CB -1.014 37.395 38.487 -0.130 0.000 0.908 11 N HN 1.198 nan 8.380 nan 0.000 0.542 12 G N -0.790 107.180 108.800 -1.384 0.000 2.268 12 G HA2 -0.319 3.643 3.960 0.003 0.000 0.240 12 G HA3 -0.319 3.643 3.960 0.003 0.000 0.240 12 G C -0.212 174.488 174.900 -0.334 0.000 1.010 12 G CA 0.702 45.543 45.100 -0.432 0.000 0.618 12 G HN 0.784 nan 8.290 nan 0.000 0.516 13 E N 0.446 120.330 120.200 -0.526 0.000 2.256 13 E HA 0.737 5.089 4.350 0.003 0.000 0.267 13 E C -0.149 176.340 176.600 -0.186 0.000 0.892 13 E CA -1.409 54.857 56.400 -0.224 0.000 0.775 13 E CB 1.341 30.952 29.700 -0.148 0.000 1.207 13 E HN 0.041 nan 8.360 nan 0.000 0.420 14 M N 2.851 122.473 119.600 0.038 0.000 2.156 14 M HA 0.235 4.717 4.480 0.003 0.000 0.345 14 M C -0.612 175.830 176.300 0.238 0.000 1.398 14 M CA -0.441 54.966 55.300 0.179 0.000 1.148 14 M CB 0.659 33.366 32.600 0.179 0.000 1.663 14 M HN 0.458 nan 8.290 nan 0.000 0.464 15 V N 4.469 124.512 119.914 0.216 0.000 2.850 15 V HA 0.496 4.618 4.120 0.003 0.000 0.315 15 V C 0.442 176.641 176.094 0.174 0.000 1.064 15 V CA -1.053 61.344 62.300 0.161 0.000 0.979 15 V CB 2.055 33.923 31.823 0.075 0.000 1.039 15 V HN 0.854 nan 8.190 nan 0.000 0.452 16 R N 2.062 122.581 120.500 0.031 0.000 2.594 16 R HA 0.053 4.395 4.340 0.003 0.000 0.272 16 R C 1.181 177.525 176.300 0.074 0.000 1.074 16 R CA -0.247 55.804 56.100 -0.081 0.000 1.105 16 R CB 0.564 30.769 30.300 -0.159 0.000 1.008 16 R HN 0.912 nan 8.270 nan 0.000 0.472 17 W N 2.691 123.961 121.300 -0.049 0.000 2.290 17 W HA -0.287 4.376 4.660 0.004 0.000 0.318 17 W C 0.770 177.287 176.519 -0.002 0.000 1.248 17 W CA 2.453 59.798 57.345 -0.000 0.000 1.263 17 W CB -0.151 29.300 29.460 -0.016 0.000 1.147 17 W HN 0.790 nan 8.180 nan 0.000 0.494 18 E N -0.117 120.230 120.200 0.244 0.000 2.333 18 E HA -0.163 4.189 4.350 0.003 0.000 0.198 18 E C 1.218 177.847 176.600 0.048 0.000 1.007 18 E CA 1.462 57.951 56.400 0.147 0.000 0.845 18 E CB -0.615 29.150 29.700 0.108 0.000 0.766 18 E HN 0.252 nan 8.360 nan 0.000 0.507 19 D N -0.100 120.317 120.400 0.029 0.000 2.369 19 D HA 0.117 4.759 4.640 0.003 0.000 0.211 19 D C -0.025 176.306 176.300 0.052 0.000 1.077 19 D CA 0.162 54.175 54.000 0.021 0.000 0.842 19 D CB 0.301 41.105 40.800 0.006 0.000 0.947 19 D HN 0.095 nan 8.370 nan 0.000 0.509 20 A N 1.480 124.315 122.820 0.026 0.000 2.915 20 A HA 0.276 4.598 4.320 0.003 0.000 0.292 20 A C 0.244 177.875 177.584 0.077 0.000 1.632 20 A CA -0.046 52.072 52.037 0.135 0.000 1.337 20 A CB -0.307 18.624 19.000 -0.115 0.000 1.111 20 A HN -0.081 nan 8.150 nan 0.000 0.569 21 K N 0.195 120.721 120.400 0.210 0.000 2.395 21 K HA 0.712 5.034 4.320 0.003 0.000 0.247 21 K C -0.598 176.142 176.600 0.233 0.000 0.973 21 K CA -0.782 55.579 56.287 0.123 0.000 0.828 21 K CB 2.644 35.178 32.500 0.056 0.000 1.272 21 K HN 0.403 nan 8.250 nan 0.000 0.439 22 V N -2.151 117.854 119.914 0.153 0.000 3.141 22 V HA 0.460 4.582 4.120 0.003 0.000 0.312 22 V C -0.483 175.705 176.094 0.158 0.000 1.157 22 V CA -1.076 61.357 62.300 0.221 0.000 1.041 22 V CB 1.476 33.463 31.823 0.273 0.000 1.071 22 V HN 0.815 nan 8.190 nan 0.000 0.441 23 H N 0.501 119.626 119.070 0.090 0.000 2.771 23 H HA 0.367 4.925 4.556 0.003 0.000 0.364 23 H C 1.128 176.485 175.328 0.048 0.000 1.133 23 H CA 0.815 56.896 56.048 0.055 0.000 1.423 23 H CB 1.867 31.659 29.762 0.049 0.000 1.425 23 H HN 0.746 nan 8.280 nan 0.000 0.606 24 V N 1.645 121.280 119.914 -0.464 0.000 2.913 24 V HA -0.117 4.005 4.120 0.003 0.000 0.260 24 V C 1.276 177.386 176.094 0.028 0.000 1.098 24 V CA 1.252 63.426 62.300 -0.210 0.000 1.121 24 V CB -0.392 31.282 31.823 -0.248 0.000 0.714 24 V HN 0.634 nan 8.190 nan 0.000 0.487 25 M N 0.997 120.653 119.600 0.093 0.000 2.571 25 M HA 0.330 4.812 4.480 0.003 0.000 0.235 25 M C 0.661 176.986 176.300 0.041 0.000 1.216 25 M CA 0.036 55.396 55.300 0.100 0.000 0.979 25 M CB -0.693 32.051 32.600 0.241 0.000 1.616 25 M HN 0.343 nan 8.290 nan 0.000 0.469 26 S N 0.372 116.154 115.700 0.136 0.000 2.533 26 S HA 0.017 4.489 4.470 0.003 0.000 0.282 26 S C 1.224 175.917 174.600 0.154 0.000 1.304 26 S CA -0.143 58.166 58.200 0.181 0.000 1.063 26 S CB 0.764 64.100 63.200 0.226 0.000 0.881 26 S HN 0.451 nan 8.310 nan 0.000 0.493 27 H N 3.870 122.990 119.070 0.083 0.000 2.272 27 H HA -0.280 4.278 4.556 0.004 0.000 0.289 27 H C 2.150 177.581 175.328 0.172 0.000 1.100 27 H CA 2.614 58.748 56.048 0.144 0.000 1.209 27 H CB -0.354 29.473 29.762 0.109 0.000 1.348 27 H HN 0.778 nan 8.280 nan 0.000 0.481 28 A N 0.114 123.096 122.820 0.271 0.000 2.032 28 A HA -0.156 4.166 4.320 0.003 0.000 0.221 28 A C 2.517 180.114 177.584 0.020 0.000 1.165 28 A CA 1.576 53.697 52.037 0.141 0.000 0.645 28 A CB -0.761 18.308 19.000 0.115 0.000 0.807 28 A HN 0.510 nan 8.150 nan 0.000 0.453 29 L N -1.777 119.463 121.223 0.028 0.000 2.291 29 L HA -0.094 4.248 4.340 0.003 0.000 0.214 29 L C 2.142 178.921 176.870 -0.151 0.000 1.120 29 L CA 1.008 55.822 54.840 -0.042 0.000 0.799 29 L CB -0.343 41.724 42.059 0.015 0.000 0.925 29 L HN 0.584 nan 8.230 nan 0.000 0.446 30 H N -2.858 115.986 119.070 -0.377 0.000 2.729 30 H HA 0.068 4.627 4.556 0.004 0.000 0.263 30 H C 0.553 175.389 175.328 -0.820 0.000 0.961 30 H CA 0.534 56.169 56.048 -0.688 0.000 1.217 30 H CB 0.786 29.901 29.762 -1.078 0.000 1.447 30 H HN 0.323 nan 8.280 nan 0.000 0.496 31 Y N -0.393 119.892 120.300 -0.025 0.000 2.675 31 Y HA 0.276 4.830 4.550 0.006 0.000 0.248 31 Y C 1.543 177.455 175.900 0.021 0.000 1.161 31 Y CA 0.022 58.095 58.100 -0.045 0.000 1.203 31 Y CB 1.301 39.654 38.460 -0.178 0.000 1.262 31 Y HN 0.191 nan 8.280 nan 0.000 0.544 32 G N 1.467 110.332 108.800 0.109 0.000 2.212 32 G HA2 -0.367 3.595 3.960 0.003 0.000 0.267 32 G HA3 -0.367 3.595 3.960 0.003 0.000 0.267 32 G C 0.401 175.385 174.900 0.140 0.000 1.002 32 G CA 0.905 46.066 45.100 0.100 0.000 0.729 32 G HN 0.417 nan 8.290 nan 0.000 0.517 33 T N -0.737 113.937 114.554 0.201 0.000 3.842 33 T HA 0.575 4.927 4.350 0.003 0.000 0.267 33 T C 0.362 175.097 174.700 0.058 0.000 1.173 33 T CA 0.449 62.686 62.100 0.229 0.000 1.142 33 T CB 0.343 69.412 68.868 0.336 0.000 1.191 33 T HN 1.578 nan 8.240 nan 0.000 0.895 34 S N 0.527 116.327 115.700 0.167 0.000 2.570 34 S HA 0.767 5.239 4.470 0.003 0.000 0.270 34 S C -0.783 174.001 174.600 0.307 0.000 1.149 34 S CA -0.835 57.483 58.200 0.195 0.000 0.837 34 S CB 1.710 65.019 63.200 0.182 0.000 1.124 34 S HN 1.096 nan 8.310 nan 0.000 0.465 35 V N -0.047 120.065 119.914 0.331 0.000 2.709 35 V HA 0.985 5.107 4.120 0.003 0.000 0.308 35 V C -0.709 175.578 176.094 0.321 0.000 1.062 35 V CA -0.962 61.516 62.300 0.297 0.000 0.901 35 V CB 0.559 32.546 31.823 0.273 0.000 1.003 35 V HN 1.346 nan 8.190 nan 0.000 0.425 36 F N 0.543 120.555 119.950 0.102 0.000 2.706 36 F HA 1.010 5.539 4.527 0.003 0.000 0.328 36 F C -0.624 175.229 175.800 0.088 0.000 1.123 36 F CA -0.728 57.319 58.000 0.078 0.000 0.978 36 F CB 1.704 40.724 39.000 0.035 0.000 1.404 36 F HN 0.512 nan 8.300 nan 0.000 0.497 37 E N -0.341 119.999 120.200 0.234 0.000 2.433 37 E HA 0.601 4.952 4.350 0.003 0.000 0.273 37 E C -1.347 175.398 176.600 0.242 0.000 0.950 37 E CA -1.010 55.469 56.400 0.131 0.000 0.796 37 E CB 2.040 31.825 29.700 0.141 0.000 1.330 37 E HN 1.033 nan 8.360 nan 0.000 0.455 38 G N 0.838 109.729 108.800 0.151 0.000 2.666 38 G HA2 0.691 4.653 3.960 0.003 0.000 0.303 38 G HA3 0.691 4.653 3.960 0.003 0.000 0.303 38 G C -0.763 173.919 174.900 -0.363 0.000 1.412 38 G CA -0.380 44.713 45.100 -0.013 0.000 0.979 38 G HN 0.256 nan 8.290 nan 0.000 0.507 39 I N 1.061 121.205 120.570 -0.709 0.000 2.686 39 I HA 0.533 4.705 4.170 0.003 0.000 0.295 39 I C -0.316 175.511 176.117 -0.482 0.000 1.114 39 I CA -0.973 59.952 61.300 -0.624 0.000 1.038 39 I CB 2.907 40.569 38.000 -0.564 0.000 1.238 39 I HN 0.229 nan 8.210 nan 0.000 0.420 40 R N 2.525 122.896 120.500 -0.215 0.000 2.589 40 R HA 0.613 4.955 4.340 0.003 0.000 0.293 40 R C -1.317 174.861 176.300 -0.203 0.000 0.963 40 R CA -0.601 55.369 56.100 -0.216 0.000 0.905 40 R CB 2.285 32.435 30.300 -0.251 0.000 1.144 40 R HN 0.697 nan 8.270 nan 0.000 0.459 41 C N 4.213 123.340 119.300 -0.288 0.000 2.298 41 C HA 0.549 5.010 4.460 0.003 0.000 0.323 41 C C -0.986 173.846 174.990 -0.264 0.000 1.284 41 C CA -0.582 58.340 59.018 -0.159 0.000 1.577 41 C CB -0.527 27.136 27.740 -0.128 0.000 2.249 41 C HN 0.720 nan 8.230 nan 0.000 0.497 42 Y N 3.067 123.297 120.300 -0.116 0.000 2.360 42 Y HA 0.385 4.937 4.550 0.003 0.000 0.337 42 Y C 0.309 176.173 175.900 -0.060 0.000 1.039 42 Y CA -0.203 57.760 58.100 -0.228 0.000 1.109 42 Y CB 0.974 38.964 38.460 -0.783 0.000 1.201 42 Y HN 0.676 nan 8.280 nan 0.000 0.458 43 D N 1.933 122.399 120.400 0.110 0.000 2.317 43 D HA 0.330 4.972 4.640 0.003 0.000 0.252 43 D C -0.450 175.965 176.300 0.193 0.000 1.174 43 D CA 0.051 54.124 54.000 0.122 0.000 0.866 43 D CB 0.647 41.494 40.800 0.078 0.000 1.127 43 D HN 0.530 nan 8.370 nan 0.000 0.467 44 S N 1.849 117.694 115.700 0.241 0.000 2.810 44 S HA 0.281 4.753 4.470 0.003 0.000 0.315 44 S C 1.220 175.998 174.600 0.297 0.000 1.138 44 S CA -0.549 57.863 58.200 0.353 0.000 0.889 44 S CB 0.583 64.115 63.200 0.552 0.000 1.236 44 S HN 0.679 nan 8.310 nan 0.000 0.548 45 H N -0.430 118.714 119.070 0.123 0.000 2.539 45 H HA 0.159 4.717 4.556 0.003 0.000 0.292 45 H C 0.933 176.304 175.328 0.072 0.000 1.069 45 H CA 1.128 57.224 56.048 0.080 0.000 1.244 45 H CB -0.305 29.493 29.762 0.060 0.000 1.365 45 H HN 0.479 nan 8.280 nan 0.000 0.575 46 K N 0.685 120.937 120.400 -0.248 0.000 2.478 46 K HA 0.256 4.578 4.320 0.003 0.000 0.205 46 K C 0.442 177.020 176.600 -0.036 0.000 1.033 46 K CA 0.125 56.266 56.287 -0.243 0.000 1.091 46 K CB 1.515 33.802 32.500 -0.355 0.000 0.844 46 K HN 0.534 nan 8.250 nan 0.000 0.507 47 G N 2.711 111.533 108.800 0.037 0.000 2.681 47 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 47 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 47 G C -2.805 172.153 174.900 0.098 0.000 1.353 47 G CA -1.078 44.059 45.100 0.062 0.000 0.872 47 G HN 0.023 nan 8.290 nan 0.000 0.557 48 P HA 0.406 nan 4.420 nan 0.000 0.266 48 P C 0.074 177.445 177.300 0.119 0.000 1.215 48 P CA 0.731 63.886 63.100 0.092 0.000 0.763 48 P CB 0.832 32.563 31.700 0.053 0.000 0.806 49 V N 2.213 122.234 119.914 0.179 0.000 2.709 49 V HA 0.460 4.582 4.120 0.003 0.000 0.308 49 V C -0.249 175.995 176.094 0.249 0.000 1.062 49 V CA -1.117 61.322 62.300 0.230 0.000 0.901 49 V CB 1.992 34.016 31.823 0.334 0.000 1.003 49 V HN 0.168 nan 8.190 nan 0.000 0.425 50 V N 4.783 124.809 119.914 0.186 0.000 2.461 50 V HA 0.338 4.459 4.120 0.003 0.000 0.275 50 V C -0.050 176.221 176.094 0.295 0.000 1.047 50 V CA -0.150 62.213 62.300 0.106 0.000 0.955 50 V CB 1.012 32.721 31.823 -0.191 0.000 0.988 50 V HN 0.813 nan 8.190 nan 0.000 0.471 51 F N 6.111 126.191 119.950 0.215 0.000 2.445 51 F HA 0.411 4.940 4.527 0.004 0.000 0.359 51 F C 1.274 177.206 175.800 0.219 0.000 1.101 51 F CA -0.878 57.300 58.000 0.298 0.000 1.177 51 F CB -0.085 39.168 39.000 0.422 0.000 1.110 51 F HN 0.610 nan 8.300 nan 0.000 0.522 52 R N 4.361 124.577 120.500 -0.473 0.000 3.301 52 R HA -0.331 4.011 4.340 0.003 0.000 0.249 52 R C 1.291 177.627 176.300 0.060 0.000 0.964 52 R CA 1.124 57.004 56.100 -0.366 0.000 0.653 52 R CB -2.286 27.514 30.300 -0.833 0.000 1.043 52 R HN 0.945 nan 8.270 nan 0.000 0.454 53 H N 0.777 119.851 119.070 0.007 0.000 2.265 53 H HA -0.189 4.369 4.556 0.003 0.000 0.295 53 H C 2.386 177.737 175.328 0.039 0.000 1.084 53 H CA 1.994 58.059 56.048 0.030 0.000 1.261 53 H CB 0.170 29.947 29.762 0.026 0.000 1.360 53 H HN 0.405 nan 8.280 nan 0.000 0.487 54 R N 0.432 120.977 120.500 0.075 0.000 2.096 54 R HA -0.158 4.184 4.340 0.003 0.000 0.235 54 R C 2.075 178.377 176.300 0.003 0.000 1.127 54 R CA 1.926 58.008 56.100 -0.031 0.000 0.968 54 R CB 0.038 30.308 30.300 -0.050 0.000 0.861 54 R HN 0.412 nan 8.270 nan 0.000 0.440 55 E N -0.704 119.498 120.200 0.005 0.000 2.085 55 E HA -0.202 4.150 4.350 0.003 0.000 0.194 55 E C 1.845 178.389 176.600 -0.092 0.000 0.994 55 E CA 1.853 58.211 56.400 -0.069 0.000 0.801 55 E CB -0.240 29.368 29.700 -0.154 0.000 0.743 55 E HN 0.530 nan 8.360 nan 0.000 0.453 56 H N -0.955 118.098 119.070 -0.028 0.000 2.357 56 H HA -0.014 4.544 4.556 0.003 0.000 0.301 56 H C 1.708 177.050 175.328 0.023 0.000 1.082 56 H CA 1.443 57.487 56.048 -0.007 0.000 1.342 56 H CB 0.092 29.858 29.762 0.007 0.000 1.389 56 H HN 0.075 nan 8.280 nan 0.000 0.511 57 M N 0.019 119.712 119.600 0.156 0.000 2.229 57 M HA -0.123 4.359 4.480 0.003 0.000 0.264 57 M C 2.209 178.571 176.300 0.102 0.000 1.063 57 M CA 1.182 56.555 55.300 0.122 0.000 1.114 57 M CB -0.629 32.000 32.600 0.050 0.000 1.387 57 M HN 0.290 nan 8.290 nan 0.000 0.420 58 Q N 0.810 120.619 119.800 0.015 0.000 2.050 58 Q HA -0.138 4.204 4.340 0.003 0.000 0.202 58 Q C 2.118 178.142 176.000 0.040 0.000 0.980 58 Q CA 1.899 57.694 55.803 -0.013 0.000 0.840 58 Q CB -0.347 28.362 28.738 -0.049 0.000 0.898 58 Q HN 0.430 nan 8.270 nan 0.000 0.424 59 R N -0.378 120.118 120.500 -0.007 0.000 2.105 59 R HA -0.101 4.240 4.340 0.003 0.000 0.239 59 R C 2.329 178.646 176.300 0.027 0.000 1.135 59 R CA 1.320 57.401 56.100 -0.031 0.000 0.967 59 R CB -0.469 29.762 30.300 -0.116 0.000 0.861 59 R HN 0.476 nan 8.270 nan 0.000 0.442 60 L N 0.065 121.335 121.223 0.078 0.000 2.042 60 L HA -0.228 4.114 4.340 0.003 0.000 0.210 60 L C 1.840 178.775 176.870 0.108 0.000 1.076 60 L CA 1.833 56.733 54.840 0.100 0.000 0.749 60 L CB -0.279 41.862 42.059 0.138 0.000 0.893 60 L HN 0.362 nan 8.230 nan 0.000 0.432 61 H N -0.160 118.929 119.070 0.032 0.000 2.357 61 H HA -0.149 4.409 4.556 0.003 0.000 0.301 61 H C 1.955 177.299 175.328 0.027 0.000 1.082 61 H CA 1.724 57.794 56.048 0.035 0.000 1.342 61 H CB 0.006 29.777 29.762 0.015 0.000 1.389 61 H HN 0.366 nan 8.280 nan 0.000 0.511 62 D N -0.459 120.013 120.400 0.121 0.000 2.117 62 D HA -0.110 4.532 4.640 0.003 0.000 0.197 62 D C 2.210 178.525 176.300 0.025 0.000 0.987 62 D CA 1.202 55.229 54.000 0.045 0.000 0.829 62 D CB -0.239 40.561 40.800 -0.000 0.000 0.961 62 D HN 0.246 nan 8.370 nan 0.000 0.460 63 S N 0.799 116.526 115.700 0.044 0.000 2.356 63 S HA -0.147 4.325 4.470 0.003 0.000 0.223 63 S C 2.166 176.844 174.600 0.130 0.000 1.032 63 S CA 1.208 59.458 58.200 0.082 0.000 1.005 63 S CB -0.265 62.988 63.200 0.089 0.000 0.867 63 S HN 0.373 nan 8.310 nan 0.000 0.449 64 A N 1.760 124.656 122.820 0.126 0.000 1.902 64 A HA -0.158 4.163 4.320 0.003 0.000 0.217 64 A C 2.028 179.636 177.584 0.040 0.000 1.181 64 A CA 1.956 54.087 52.037 0.157 0.000 0.623 64 A CB -0.588 18.494 19.000 0.137 0.000 0.818 64 A HN 0.495 nan 8.150 nan 0.000 0.443 65 K N -0.262 120.150 120.400 0.020 0.000 2.103 65 K HA -0.103 4.219 4.320 0.003 0.000 0.207 65 K C 1.743 178.297 176.600 -0.077 0.000 1.048 65 K CA 1.576 57.856 56.287 -0.011 0.000 0.930 65 K CB -0.335 32.169 32.500 0.008 0.000 0.716 65 K HN 0.513 nan 8.250 nan 0.000 0.444 66 I N -0.007 120.496 120.570 -0.112 0.000 2.286 66 I HA -0.261 3.911 4.170 0.003 0.000 0.248 66 I C 1.258 177.125 176.117 -0.417 0.000 1.115 66 I CA 1.284 62.434 61.300 -0.249 0.000 1.392 66 I CB -0.072 37.757 38.000 -0.284 0.000 1.065 66 I HN 0.206 nan 8.210 nan 0.000 0.418 67 Y N 0.225 120.314 120.300 -0.352 0.000 2.457 67 Y HA 0.196 4.748 4.550 0.003 0.000 0.263 67 Y C 0.737 176.333 175.900 -0.505 0.000 1.164 67 Y CA -0.226 57.523 58.100 -0.585 0.000 1.274 67 Y CB 0.143 37.863 38.460 -1.233 0.000 1.097 67 Y HN 0.008 nan 8.280 nan 0.000 0.523 68 R N -1.381 119.024 120.500 -0.158 0.000 3.770 68 R HA -0.192 4.150 4.340 0.003 0.000 0.305 68 R C -1.207 175.187 176.300 0.158 0.000 1.184 68 R CA 0.145 56.242 56.100 -0.005 0.000 0.823 68 R CB -2.609 27.705 30.300 0.024 0.000 1.285 68 R HN 0.057 nan 8.270 nan 0.000 0.499 69 F N 2.658 122.683 119.950 0.126 0.000 2.472 69 F HA 0.197 4.726 4.527 0.002 0.000 0.364 69 F C -1.074 174.700 175.800 -0.043 0.000 1.090 69 F CA -2.892 55.166 58.000 0.098 0.000 1.188 69 F CB -0.002 39.069 39.000 0.118 0.000 1.105 69 F HN -0.110 nan 8.300 nan 0.000 0.536 70 P HA 0.110 nan 4.420 nan 0.000 0.271 70 P C -0.775 176.472 177.300 -0.088 0.000 1.226 70 P CA 0.101 63.130 63.100 -0.119 0.000 0.765 70 P CB 1.201 32.706 31.700 -0.324 0.000 0.835 71 V N 3.451 123.327 119.914 -0.065 0.000 2.409 71 V HA 0.128 4.249 4.120 0.003 0.000 0.291 71 V C 1.652 177.734 176.094 -0.019 0.000 1.020 71 V CA -0.071 62.183 62.300 -0.075 0.000 0.848 71 V CB 1.230 32.927 31.823 -0.210 0.000 0.990 71 V HN 0.666 nan 8.190 nan 0.000 0.430 72 S N 3.474 119.175 115.700 0.003 0.000 2.406 72 S HA 0.036 4.508 4.470 0.003 0.000 0.224 72 S C 0.691 175.343 174.600 0.087 0.000 1.030 72 S CA -0.061 58.160 58.200 0.034 0.000 0.958 72 S CB -0.076 63.138 63.200 0.022 0.000 0.811 72 S HN 0.734 nan 8.310 nan 0.000 0.489 73 Q N 2.762 122.638 119.800 0.127 0.000 2.299 73 Q HA 0.556 4.898 4.340 0.003 0.000 0.246 73 Q C 0.280 176.402 176.000 0.203 0.000 0.935 73 Q CA -0.179 55.720 55.803 0.161 0.000 0.887 73 Q CB 1.177 30.036 28.738 0.201 0.000 1.223 73 Q HN 0.533 nan 8.270 nan 0.000 0.439 74 S N 0.638 116.413 115.700 0.124 0.000 2.681 74 S HA 0.296 4.768 4.470 0.003 0.000 0.270 74 S C 0.869 175.457 174.600 -0.021 0.000 1.209 74 S CA -0.559 57.675 58.200 0.058 0.000 0.988 74 S CB 0.465 63.662 63.200 -0.005 0.000 1.006 74 S HN 0.523 nan 8.310 nan 0.000 0.558 75 I N 1.285 121.729 120.570 -0.211 0.000 2.179 75 I HA -0.156 4.016 4.170 0.003 0.000 0.242 75 I C 2.211 178.239 176.117 -0.149 0.000 1.088 75 I CA 1.569 62.740 61.300 -0.216 0.000 1.357 75 I CB -0.536 37.297 38.000 -0.279 0.000 1.051 75 I HN 0.676 nan 8.210 nan 0.000 0.409 76 D N 0.307 120.629 120.400 -0.130 0.000 2.144 76 D HA -0.187 4.455 4.640 0.003 0.000 0.199 76 D C 2.076 178.312 176.300 -0.108 0.000 0.984 76 D CA 1.191 55.118 54.000 -0.121 0.000 0.834 76 D CB -0.145 40.603 40.800 -0.086 0.000 0.955 76 D HN 0.490 nan 8.370 nan 0.000 0.465 77 E N 0.524 120.681 120.200 -0.073 0.000 2.038 77 E HA -0.140 4.212 4.350 0.003 0.000 0.195 77 E C 2.467 178.970 176.600 -0.161 0.000 1.000 77 E CA 0.539 56.902 56.400 -0.062 0.000 0.803 77 E CB -0.105 29.600 29.700 0.008 0.000 0.750 77 E HN 0.249 nan 8.360 nan 0.000 0.448 78 L N 0.214 121.344 121.223 -0.155 0.000 2.083 78 L HA -0.201 4.141 4.340 0.003 0.000 0.209 78 L C 2.592 179.330 176.870 -0.219 0.000 1.083 78 L CA 0.957 55.651 54.840 -0.243 0.000 0.752 78 L CB -0.236 41.778 42.059 -0.075 0.000 0.899 78 L HN 0.231 nan 8.230 nan 0.000 0.433 79 M N -0.822 118.662 119.600 -0.193 0.000 2.117 79 M HA -0.217 4.265 4.480 0.003 0.000 0.262 79 M C 2.242 178.478 176.300 -0.108 0.000 1.065 79 M CA 1.552 56.698 55.300 -0.257 0.000 1.114 79 M CB -0.218 32.095 32.600 -0.478 0.000 1.361 79 M HN 0.105 nan 8.290 nan 0.000 0.408 80 E N 0.711 120.831 120.200 -0.133 0.000 2.110 80 E HA -0.125 4.227 4.350 0.003 0.000 0.193 80 E C 1.774 178.293 176.600 -0.136 0.000 0.988 80 E CA 1.809 58.156 56.400 -0.090 0.000 0.804 80 E CB -0.157 29.501 29.700 -0.070 0.000 0.745 80 E HN 0.403 nan 8.360 nan 0.000 0.458 81 A N 0.215 122.847 122.820 -0.313 0.000 1.877 81 A HA -0.196 4.126 4.320 0.003 0.000 0.216 81 A C 2.673 180.046 177.584 -0.353 0.000 1.186 81 A CA 1.509 53.190 52.037 -0.594 0.000 0.620 81 A CB -1.399 16.657 19.000 -1.572 0.000 0.822 81 A HN 0.547 nan 8.150 nan 0.000 0.443 82 C N -0.174 118.991 119.300 -0.226 0.000 2.413 82 C HA -0.140 4.322 4.460 0.003 0.000 0.278 82 C C 2.836 177.797 174.990 -0.048 0.000 1.224 82 C CA 1.584 60.546 59.018 -0.092 0.000 1.732 82 C CB -1.368 26.394 27.740 0.036 0.000 2.050 82 C HN 0.648 nan 8.230 nan 0.000 0.463 83 R N 0.306 120.825 120.500 0.032 0.000 2.096 83 R HA -0.156 4.186 4.340 0.003 0.000 0.240 83 R C 2.029 178.329 176.300 -0.000 0.000 1.139 83 R CA 2.084 58.202 56.100 0.030 0.000 0.952 83 R CB -0.640 29.703 30.300 0.073 0.000 0.854 83 R HN 0.639 nan 8.270 nan 0.000 0.436 84 D N 0.056 120.447 120.400 -0.015 0.000 2.149 84 D HA -0.114 4.528 4.640 0.003 0.000 0.198 84 D C 1.873 178.178 176.300 0.009 0.000 0.990 84 D CA 1.048 55.046 54.000 -0.003 0.000 0.839 84 D CB 0.119 40.925 40.800 0.010 0.000 0.948 84 D HN 0.029 nan 8.370 nan 0.000 0.460 85 V N 1.109 121.036 119.914 0.021 0.000 2.427 85 V HA -0.200 3.922 4.120 0.003 0.000 0.248 85 V C 2.527 178.653 176.094 0.053 0.000 1.051 85 V CA 0.944 63.286 62.300 0.070 0.000 1.048 85 V CB -0.227 31.654 31.823 0.096 0.000 0.666 85 V HN 0.192 nan 8.190 nan 0.000 0.456 86 I N -0.448 120.131 120.570 0.015 0.000 2.202 86 I HA -0.206 3.966 4.170 0.003 0.000 0.242 86 I C 2.795 178.924 176.117 0.020 0.000 1.091 86 I CA 1.480 62.786 61.300 0.010 0.000 1.368 86 I CB -0.437 37.550 38.000 -0.022 0.000 1.058 86 I HN 0.235 nan 8.210 nan 0.000 0.410 87 R N 1.013 121.519 120.500 0.009 0.000 2.113 87 R HA -0.231 4.111 4.340 0.003 0.000 0.231 87 R C 2.329 178.629 176.300 0.001 0.000 1.129 87 R CA 1.609 57.713 56.100 0.006 0.000 0.915 87 R CB -0.652 29.646 30.300 -0.002 0.000 0.837 87 R HN 0.090 nan 8.270 nan 0.000 0.430 88 K N 0.704 121.081 120.400 -0.039 0.000 2.144 88 K HA -0.148 4.174 4.320 0.003 0.000 0.209 88 K C 1.642 178.249 176.600 0.012 0.000 1.047 88 K CA 1.582 57.803 56.287 -0.110 0.000 0.927 88 K CB -0.213 32.095 32.500 -0.320 0.000 0.716 88 K HN 0.214 nan 8.250 nan 0.000 0.454 89 N N 0.507 119.259 118.700 0.086 0.000 2.467 89 N HA -0.025 4.717 4.740 0.003 0.000 0.184 89 N C -0.636 174.937 175.510 0.105 0.000 1.106 89 N CA 0.340 53.487 53.050 0.162 0.000 0.892 89 N CB -0.034 38.564 38.487 0.184 0.000 0.969 89 N HN 0.210 nan 8.380 nan 0.000 0.454 90 N N 0.260 119.001 118.700 0.068 0.000 2.708 90 N HA -0.167 4.575 4.740 0.003 0.000 0.255 90 N C -1.456 174.081 175.510 0.046 0.000 1.046 90 N CA 0.348 53.429 53.050 0.051 0.000 0.715 90 N CB -1.076 37.444 38.487 0.055 0.000 0.895 90 N HN 0.240 nan 8.380 nan 0.000 0.545 91 L N -0.827 120.420 121.223 0.040 0.000 2.330 91 L HA 0.586 4.928 4.340 0.003 0.000 0.271 91 L C 1.600 178.482 176.870 0.019 0.000 1.013 91 L CA -0.564 54.294 54.840 0.030 0.000 0.816 91 L CB 1.724 43.798 42.059 0.026 0.000 1.287 91 L HN 0.286 nan 8.230 nan 0.000 0.435 92 T N -4.125 110.439 114.554 0.016 0.000 2.959 92 T HA 0.167 4.519 4.350 0.003 0.000 0.254 92 T C 0.380 175.082 174.700 0.003 0.000 1.003 92 T CA 0.189 62.300 62.100 0.019 0.000 0.950 92 T CB 0.290 69.176 68.868 0.030 0.000 1.090 92 T HN 0.540 nan 8.240 nan 0.000 0.503 93 S N 0.186 115.873 115.700 -0.021 0.000 2.546 93 S HA 0.874 5.346 4.470 0.003 0.000 0.272 93 S C -0.848 173.703 174.600 -0.080 0.000 1.140 93 S CA -0.324 57.831 58.200 -0.076 0.000 0.920 93 S CB 1.969 65.129 63.200 -0.068 0.000 1.083 93 S HN 1.090 nan 8.310 nan 0.000 0.476 94 A N 1.520 124.256 122.820 -0.141 0.000 2.483 94 A HA 0.706 5.028 4.320 0.003 0.000 0.294 94 A C -2.354 175.141 177.584 -0.148 0.000 1.077 94 A CA -0.823 51.148 52.037 -0.110 0.000 0.633 94 A CB 0.368 19.308 19.000 -0.099 0.000 1.318 94 A HN 1.522 nan 8.150 nan 0.000 0.455 95 Y N 0.291 120.384 120.300 -0.345 0.000 2.335 95 Y HA 0.701 5.253 4.550 0.003 0.000 0.338 95 Y C -1.093 174.464 175.900 -0.571 0.000 0.977 95 Y CA -0.850 57.026 58.100 -0.373 0.000 1.114 95 Y CB 1.103 39.420 38.460 -0.239 0.000 1.182 95 Y HN 0.509 nan 8.280 nan 0.000 0.463 96 I N 6.343 126.399 120.570 -0.857 0.000 2.378 96 I HA 0.402 4.574 4.170 0.003 0.000 0.291 96 I C -0.643 175.106 176.117 -0.613 0.000 0.992 96 I CA -0.648 60.303 61.300 -0.582 0.000 1.154 96 I CB 1.587 39.349 38.000 -0.397 0.000 1.315 96 I HN 0.465 nan 8.210 nan 0.000 0.448 97 R N 7.813 128.168 120.500 -0.241 0.000 2.335 97 R HA 0.576 4.918 4.340 0.003 0.000 0.302 97 R C -2.859 173.471 176.300 0.051 0.000 1.147 97 R CA -2.175 53.910 56.100 -0.025 0.000 1.111 97 R CB 0.594 31.013 30.300 0.198 0.000 1.122 97 R HN 0.228 nan 8.270 nan 0.000 0.557 98 P HA 0.219 nan 4.420 nan 0.000 0.278 98 P C -1.212 176.191 177.300 0.173 0.000 1.238 98 P CA -0.440 62.721 63.100 0.102 0.000 0.794 98 P CB 0.991 32.740 31.700 0.081 0.000 0.955 99 L N 3.534 124.866 121.223 0.181 0.000 2.562 99 L HA 0.506 4.848 4.340 0.003 0.000 0.266 99 L C -1.543 175.483 176.870 0.259 0.000 0.949 99 L CA -0.541 54.436 54.840 0.228 0.000 0.879 99 L CB 1.160 43.314 42.059 0.158 0.000 1.278 99 L HN 0.312 nan 8.230 nan 0.000 0.404 100 I N 5.651 126.367 120.570 0.244 0.000 2.389 100 I HA 0.472 4.644 4.170 0.003 0.000 0.288 100 I C -0.815 175.402 176.117 0.167 0.000 0.999 100 I CA -0.586 60.796 61.300 0.136 0.000 1.129 100 I CB 1.567 39.620 38.000 0.089 0.000 1.288 100 I HN 0.448 nan 8.210 nan 0.000 0.444 101 F N 4.364 124.265 119.950 -0.082 0.000 2.626 101 F HA 0.719 5.248 4.527 0.004 0.000 0.311 101 F C -1.152 174.534 175.800 -0.190 0.000 1.088 101 F CA -1.251 56.647 58.000 -0.170 0.000 0.949 101 F CB 0.830 39.776 39.000 -0.091 0.000 1.322 101 F HN -0.049 nan 8.300 nan 0.000 0.461 102 V N 2.617 122.453 119.914 -0.131 0.000 2.455 102 V HA 0.558 4.680 4.120 0.003 0.000 0.273 102 V C 0.703 176.892 176.094 0.159 0.000 1.045 102 V CA 0.429 62.654 62.300 -0.127 0.000 0.976 102 V CB 0.268 31.913 31.823 -0.297 0.000 0.993 102 V HN 1.118 nan 8.190 nan 0.000 0.475 103 G N 2.738 111.578 108.800 0.066 0.000 2.882 103 G HA2 0.145 4.107 3.960 0.003 0.000 0.164 103 G HA3 0.145 4.107 3.960 0.003 0.000 0.164 103 G C -0.116 174.891 174.900 0.177 0.000 1.429 103 G CA -0.314 44.926 45.100 0.233 0.000 1.059 103 G HN 0.618 nan 8.290 nan 0.000 0.581 104 D N 0.759 121.251 120.400 0.154 0.000 2.482 104 D HA 0.115 4.757 4.640 0.003 0.000 0.244 104 D C 1.218 177.542 176.300 0.041 0.000 1.242 104 D CA -0.051 54.008 54.000 0.098 0.000 1.097 104 D CB 0.185 41.026 40.800 0.068 0.000 1.109 104 D HN 0.218 nan 8.370 nan 0.000 0.510 105 V N 0.924 120.861 119.914 0.038 0.000 3.253 105 V HA 0.629 4.750 4.120 0.003 0.000 0.320 105 V C 0.690 176.784 176.094 -0.001 0.000 1.442 105 V CA 0.314 62.607 62.300 -0.012 0.000 1.097 105 V CB -0.005 31.746 31.823 -0.119 0.000 1.008 105 V HN 0.561 nan 8.190 nan 0.000 0.463 106 G N 0.293 109.115 108.800 0.036 0.000 2.515 106 G HA2 -0.005 3.957 3.960 0.003 0.000 0.686 106 G HA3 -0.005 3.957 3.960 0.003 0.000 0.686 106 G C -0.389 174.567 174.900 0.093 0.000 1.274 106 G CA -0.147 44.976 45.100 0.039 0.000 0.874 106 G HN 0.034 nan 8.290 nan 0.000 0.631 107 M N 1.045 120.686 119.600 0.069 0.000 2.563 107 M HA 0.211 4.693 4.480 0.003 0.000 0.231 107 M C 1.503 177.901 176.300 0.164 0.000 1.136 107 M CA 0.666 56.031 55.300 0.108 0.000 1.026 107 M CB -0.454 32.178 32.600 0.053 0.000 1.597 107 M HN 0.887 nan 8.290 nan 0.000 0.495 108 G N -0.360 108.491 108.800 0.086 0.000 2.448 108 G HA2 0.336 4.298 3.960 0.003 0.000 0.285 108 G HA3 0.336 4.298 3.960 0.003 0.000 0.285 108 G C 0.839 175.629 174.900 -0.183 0.000 1.176 108 G CA -0.528 44.563 45.100 -0.015 0.000 0.852 108 G HN 0.096 nan 8.290 nan 0.000 0.530 109 V N 1.546 121.168 119.914 -0.486 0.000 2.594 109 V HA -0.058 4.064 4.120 0.003 0.000 0.253 109 V C 0.941 176.944 176.094 -0.152 0.000 1.069 109 V CA 1.194 63.035 62.300 -0.764 0.000 1.082 109 V CB -0.753 30.720 31.823 -0.583 0.000 0.680 109 V HN 0.619 nan 8.190 nan 0.000 0.469 110 N N 1.482 120.123 118.700 -0.098 0.000 2.420 110 N HA 0.369 5.111 4.740 0.003 0.000 0.249 110 N C -2.755 172.681 175.510 -0.122 0.000 1.033 110 N CA -1.090 51.922 53.050 -0.064 0.000 0.944 110 N CB 1.185 39.651 38.487 -0.036 0.000 1.113 110 N HN 0.349 nan 8.380 nan 0.000 0.502 111 P HA 0.117 nan 4.420 nan 0.000 0.269 111 P C -2.425 174.723 177.300 -0.253 0.000 1.209 111 P CA -0.933 61.849 63.100 -0.530 0.000 0.776 111 P CB -0.005 30.916 31.700 -1.298 0.000 0.876 112 P HA 0.110 nan 4.420 nan 0.000 0.271 112 P C -0.606 176.752 177.300 0.097 0.000 1.216 112 P CA -0.183 62.906 63.100 -0.018 0.000 0.776 112 P CB 0.474 32.169 31.700 -0.010 0.000 0.881 113 A N 2.319 125.195 122.820 0.094 0.000 2.565 113 A HA 0.386 4.708 4.320 0.003 0.000 0.237 113 A C 1.500 179.156 177.584 0.120 0.000 1.053 113 A CA 0.762 52.872 52.037 0.123 0.000 0.755 113 A CB -1.321 17.719 19.000 0.067 0.000 0.980 113 A HN 0.979 nan 8.150 nan 0.000 0.506 114 G N 0.705 109.567 108.800 0.104 0.000 2.157 114 G HA2 -0.264 3.698 3.960 0.003 0.000 0.248 114 G HA3 -0.264 3.698 3.960 0.003 0.000 0.248 114 G C 0.161 175.076 174.900 0.025 0.000 0.979 114 G CA 0.743 45.861 45.100 0.030 0.000 0.650 114 G HN 2.078 nan 8.290 nan 0.000 0.529 115 Y N 0.823 121.105 120.300 -0.030 0.000 2.258 115 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 115 Y C 0.516 176.387 175.900 -0.048 0.000 1.303 115 Y CA -0.246 57.825 58.100 -0.048 0.000 1.537 115 Y CB 0.668 39.085 38.460 -0.072 0.000 1.383 115 Y HN 0.197 nan 8.280 nan 0.000 0.606 116 S N -0.381 115.263 115.700 -0.093 0.000 2.569 116 S HA 0.480 4.952 4.470 0.003 0.000 0.280 116 S C -0.824 173.727 174.600 -0.081 0.000 1.111 116 S CA -0.661 57.417 58.200 -0.204 0.000 0.887 116 S CB 1.682 64.816 63.200 -0.110 0.000 1.095 116 S HN 0.949 nan 8.310 nan 0.000 0.476 117 T N -0.563 113.898 114.554 -0.154 0.000 2.927 117 T HA 0.562 4.914 4.350 0.003 0.000 0.281 117 T C -0.955 173.582 174.700 -0.272 0.000 0.998 117 T CA -0.824 61.160 62.100 -0.195 0.000 1.019 117 T CB 0.624 69.373 68.868 -0.199 0.000 1.061 117 T HN 0.393 nan 8.240 nan 0.000 0.518 118 D N 0.604 120.666 120.400 -0.564 0.000 2.163 118 D HA 0.536 5.178 4.640 0.003 0.000 0.248 118 D C -0.737 175.248 176.300 -0.525 0.000 1.035 118 D CA -0.293 53.372 54.000 -0.558 0.000 0.872 118 D CB 2.183 42.490 40.800 -0.823 0.000 1.183 118 D HN 0.359 nan 8.370 nan 0.000 0.445 119 V N 2.885 122.708 119.914 -0.151 0.000 2.588 119 V HA 0.438 4.560 4.120 0.003 0.000 0.304 119 V C -0.291 175.877 176.094 0.124 0.000 1.042 119 V CA -0.702 61.636 62.300 0.063 0.000 0.877 119 V CB 1.882 33.869 31.823 0.273 0.000 0.996 119 V HN 0.374 nan 8.190 nan 0.000 0.425 120 I N 4.900 125.560 120.570 0.151 0.000 2.689 120 I HA 0.603 4.775 4.170 0.003 0.000 0.299 120 I C -0.645 175.604 176.117 0.220 0.000 1.059 120 I CA -0.333 61.017 61.300 0.083 0.000 1.055 120 I CB 2.130 40.042 38.000 -0.147 0.000 1.243 120 I HN 0.463 nan 8.210 nan 0.000 0.425 121 I N 5.446 126.177 120.570 0.269 0.000 2.531 121 I HA 0.575 4.747 4.170 0.003 0.000 0.283 121 I C -0.655 175.559 176.117 0.162 0.000 1.083 121 I CA -0.464 60.952 61.300 0.193 0.000 1.071 121 I CB 1.563 39.660 38.000 0.162 0.000 1.210 121 I HN 0.589 nan 8.210 nan 0.000 0.450 122 A N 4.813 127.703 122.820 0.117 0.000 2.325 122 A HA 0.980 5.302 4.320 0.003 0.000 0.333 122 A C -0.563 177.136 177.584 0.192 0.000 1.155 122 A CA -0.465 51.689 52.037 0.195 0.000 0.814 122 A CB 1.615 20.727 19.000 0.188 0.000 1.206 122 A HN 0.771 nan 8.150 nan 0.000 0.482 123 A N 0.928 123.913 122.820 0.275 0.000 2.414 123 A HA 0.954 5.276 4.320 0.003 0.000 0.306 123 A C -0.911 176.810 177.584 0.229 0.000 1.054 123 A CA -0.486 51.583 52.037 0.052 0.000 0.724 123 A CB 0.780 19.789 19.000 0.016 0.000 1.267 123 A HN 1.998 nan 8.150 nan 0.000 0.418 124 F N -1.202 118.813 119.950 0.109 0.000 2.746 124 F HA 0.694 5.223 4.527 0.003 0.000 0.311 124 F C -3.519 172.330 175.800 0.082 0.000 1.135 124 F CA -2.353 55.682 58.000 0.058 0.000 0.954 124 F CB 0.560 39.561 39.000 0.001 0.000 1.276 124 F HN 0.281 nan 8.300 nan 0.000 0.440 125 P HA 0.174 nan 4.420 nan 0.000 0.271 125 P C -1.518 176.041 177.300 0.432 0.000 1.218 125 P CA 0.524 63.755 63.100 0.218 0.000 0.780 125 P CB 0.417 32.209 31.700 0.154 0.000 0.901 126 W N 2.824 124.199 121.300 0.125 0.000 3.216 126 W HA 0.476 5.138 4.660 0.003 0.000 0.335 126 W C -0.099 176.460 176.519 0.067 0.000 1.077 126 W CA -0.528 56.902 57.345 0.142 0.000 1.252 126 W CB 1.262 30.802 29.460 0.133 0.000 1.312 126 W HN 0.459 nan 8.180 nan 0.000 0.446 127 G N 2.249 111.140 108.800 0.152 0.000 2.683 127 G HA2 0.440 4.402 3.960 0.003 0.000 0.260 127 G HA3 0.440 4.402 3.960 0.003 0.000 0.260 127 G C -0.131 174.692 174.900 -0.128 0.000 1.238 127 G CA -0.175 44.927 45.100 0.003 0.000 0.934 127 G HN 0.920 nan 8.290 nan 0.000 0.534 128 A N -0.898 121.879 122.820 -0.072 0.000 2.566 128 A HA 0.115 4.437 4.320 0.003 0.000 0.245 128 A C 0.935 178.435 177.584 -0.141 0.000 1.056 128 A CA 0.072 52.073 52.037 -0.059 0.000 0.757 128 A CB -0.213 18.780 19.000 -0.012 0.000 0.979 128 A HN 0.829 nan 8.150 nan 0.000 0.508 129 Y N 2.498 122.608 120.300 -0.317 0.000 2.241 129 Y HA -0.130 4.422 4.550 0.003 0.000 0.286 129 Y C 1.229 177.001 175.900 -0.213 0.000 1.166 129 Y CA 2.271 60.129 58.100 -0.404 0.000 1.203 129 Y CB 0.047 38.293 38.460 -0.358 0.000 0.977 129 Y HN 0.564 nan 8.280 nan 0.000 0.529 130 L N -0.086 121.070 121.223 -0.112 0.000 2.965 130 L HA 0.441 4.783 4.340 0.003 0.000 0.254 130 L C 0.339 177.160 176.870 -0.082 0.000 1.220 130 L CA 0.121 54.885 54.840 -0.125 0.000 1.023 130 L CB -0.045 42.014 42.059 -0.001 0.000 1.355 130 L HN 0.231 nan 8.230 nan 0.000 0.545 131 G N -0.783 107.961 108.800 -0.093 0.000 2.465 131 G HA2 0.083 4.045 3.960 0.003 0.000 0.681 131 G HA3 0.083 4.045 3.960 0.003 0.000 0.681 131 G C 0.258 175.137 174.900 -0.036 0.000 1.340 131 G CA -0.403 44.663 45.100 -0.058 0.000 0.884 131 G HN -0.010 nan 8.290 nan 0.000 0.650 132 A N -0.208 122.594 122.820 -0.030 0.000 2.121 132 A HA 0.210 4.532 4.320 0.003 0.000 0.218 132 A C 1.818 179.394 177.584 -0.014 0.000 1.154 132 A CA 2.225 54.250 52.037 -0.021 0.000 0.679 132 A CB -0.121 18.869 19.000 -0.017 0.000 0.795 132 A HN 0.597 nan 8.150 nan 0.000 0.458 133 E N -0.825 119.369 120.200 -0.010 0.000 2.431 133 E HA 0.237 4.588 4.350 0.003 0.000 0.200 133 E C 2.108 178.713 176.600 0.008 0.000 0.995 133 E CA 0.689 57.087 56.400 -0.002 0.000 0.915 133 E CB -0.324 29.376 29.700 -0.000 0.000 0.930 133 E HN 0.486 nan 8.360 nan 0.000 0.496 134 A N 2.115 124.942 122.820 0.011 0.000 1.873 134 A HA -0.249 4.073 4.320 0.003 0.000 0.219 134 A C 2.244 179.854 177.584 0.044 0.000 1.269 134 A CA 1.858 53.913 52.037 0.030 0.000 0.671 134 A CB -1.136 17.882 19.000 0.030 0.000 0.842 134 A HN 0.260 nan 8.150 nan 0.000 0.460 135 L N -1.032 120.218 121.223 0.046 0.000 2.189 135 L HA -0.249 4.092 4.340 0.003 0.000 0.214 135 L C 2.502 179.395 176.870 0.037 0.000 1.097 135 L CA 1.838 56.715 54.840 0.061 0.000 0.764 135 L CB -0.650 41.450 42.059 0.068 0.000 0.900 135 L HN 0.513 nan 8.230 nan 0.000 0.436 136 E N -0.506 119.704 120.200 0.017 0.000 2.079 136 E HA -0.093 4.259 4.350 0.003 0.000 0.191 136 E C 2.044 178.655 176.600 0.018 0.000 0.961 136 E CA 0.579 56.984 56.400 0.009 0.000 0.823 136 E CB -0.184 29.513 29.700 -0.005 0.000 0.789 136 E HN 0.388 nan 8.360 nan 0.000 0.459 137 Q N 0.212 120.024 119.800 0.021 0.000 2.398 137 Q HA 0.239 4.581 4.340 0.003 0.000 0.204 137 Q C 0.324 176.349 176.000 0.041 0.000 0.932 137 Q CA 0.421 56.240 55.803 0.027 0.000 0.916 137 Q CB 0.586 29.337 28.738 0.021 0.000 1.024 137 Q HN 0.255 nan 8.270 nan 0.000 0.504 138 G N 1.453 110.282 108.800 0.049 0.000 2.781 138 G HA2 -0.201 3.761 3.960 0.003 0.000 0.683 138 G HA3 -0.201 3.761 3.960 0.003 0.000 0.683 138 G C -0.489 174.453 174.900 0.071 0.000 1.390 138 G CA -0.274 44.867 45.100 0.069 0.000 0.850 138 G HN 0.328 nan 8.290 nan 0.000 0.557 139 I N -2.895 117.729 120.570 0.089 0.000 3.067 139 I HA 0.789 4.960 4.170 0.003 0.000 0.312 139 I C -0.902 175.286 176.117 0.118 0.000 1.073 139 I CA -1.366 59.990 61.300 0.092 0.000 1.016 139 I CB 2.356 40.411 38.000 0.092 0.000 1.227 139 I HN 0.347 nan 8.210 nan 0.000 0.456 140 D N 3.185 123.670 120.400 0.142 0.000 2.317 140 D HA 0.555 5.197 4.640 0.003 0.000 0.234 140 D C -0.350 176.123 176.300 0.289 0.000 1.112 140 D CA 0.009 54.138 54.000 0.215 0.000 0.840 140 D CB 1.937 42.864 40.800 0.211 0.000 1.078 140 D HN 0.787 nan 8.370 nan 0.000 0.486 141 A N 2.645 125.587 122.820 0.202 0.000 2.294 141 A HA 0.747 5.069 4.320 0.003 0.000 0.330 141 A C -0.370 177.122 177.584 -0.153 0.000 1.133 141 A CA -0.731 51.353 52.037 0.079 0.000 0.836 141 A CB 1.578 20.610 19.000 0.054 0.000 1.190 141 A HN 0.608 nan 8.150 nan 0.000 0.492 142 M N 1.899 121.296 119.600 -0.339 0.000 2.464 142 M HA 0.509 4.991 4.480 0.003 0.000 0.308 142 M C -1.685 174.483 176.300 -0.220 0.000 1.127 142 M CA -0.660 54.300 55.300 -0.568 0.000 0.913 142 M CB 1.845 33.822 32.600 -1.038 0.000 1.689 142 M HN 0.393 nan 8.290 nan 0.000 0.445 143 V N 3.326 123.156 119.914 -0.141 0.000 2.455 143 V HA 0.178 4.300 4.120 0.003 0.000 0.273 143 V C 0.454 176.528 176.094 -0.033 0.000 1.045 143 V CA -0.066 62.197 62.300 -0.061 0.000 0.976 143 V CB 1.063 32.866 31.823 -0.032 0.000 0.993 143 V HN 0.945 nan 8.190 nan 0.000 0.475 144 S N 3.580 119.282 115.700 0.002 0.000 2.593 144 S HA 0.113 4.585 4.470 0.003 0.000 0.269 144 S C 1.375 175.995 174.600 0.033 0.000 1.334 144 S CA 0.055 58.289 58.200 0.056 0.000 1.015 144 S CB 1.038 64.308 63.200 0.116 0.000 0.912 144 S HN 1.036 nan 8.310 nan 0.000 0.541 145 S N 1.862 117.572 115.700 0.015 0.000 2.575 145 S HA 0.193 4.665 4.470 0.003 0.000 0.215 145 S C -0.281 174.166 174.600 -0.255 0.000 0.966 145 S CA -0.619 57.501 58.200 -0.134 0.000 0.911 145 S CB -0.228 62.849 63.200 -0.204 0.000 0.780 145 S HN 0.656 nan 8.310 nan 0.000 0.514 146 W N 2.368 123.663 121.300 -0.008 0.000 2.469 146 W HA 0.564 5.226 4.660 0.003 0.000 0.320 146 W C -0.239 176.270 176.519 -0.017 0.000 1.086 146 W CA -0.906 56.433 57.345 -0.011 0.000 1.211 146 W CB 0.707 30.160 29.460 -0.011 0.000 1.298 146 W HN 0.058 nan 8.180 nan 0.000 0.525 147 N N 2.099 120.929 118.700 0.218 0.000 2.495 147 N HA 0.386 5.128 4.740 0.003 0.000 0.280 147 N C -0.073 175.509 175.510 0.121 0.000 1.168 147 N CA -0.902 52.220 53.050 0.120 0.000 0.978 147 N CB 0.780 39.303 38.487 0.061 0.000 1.191 147 N HN 0.095 nan 8.380 nan 0.000 0.497 148 R N 0.872 121.415 120.500 0.071 0.000 2.641 148 R HA 0.292 4.634 4.340 0.003 0.000 0.269 148 R C -0.098 176.235 176.300 0.053 0.000 1.074 148 R CA -0.496 55.635 56.100 0.050 0.000 1.133 148 R CB 0.356 30.676 30.300 0.033 0.000 1.029 148 R HN 0.680 nan 8.270 nan 0.000 0.488 149 A N 1.628 124.476 122.820 0.047 0.000 2.565 149 A HA 0.281 4.603 4.320 0.003 0.000 0.237 149 A C 0.405 178.019 177.584 0.049 0.000 1.053 149 A CA 0.365 52.434 52.037 0.053 0.000 0.755 149 A CB 0.037 19.069 19.000 0.054 0.000 0.980 149 A HN 0.783 nan 8.150 nan 0.000 0.506 150 A N 4.248 127.096 122.820 0.048 0.000 2.366 150 A HA 0.591 4.913 4.320 0.003 0.000 0.249 150 A C -2.218 175.389 177.584 0.038 0.000 1.084 150 A CA -1.317 50.744 52.037 0.041 0.000 0.794 150 A CB -0.462 18.560 19.000 0.037 0.000 1.034 150 A HN 0.667 nan 8.150 nan 0.000 0.491 151 P HA 0.084 nan 4.420 nan 0.000 0.267 151 P C 0.240 177.553 177.300 0.022 0.000 1.200 151 P CA 0.719 63.836 63.100 0.029 0.000 0.772 151 P CB 0.233 31.951 31.700 0.030 0.000 0.855 152 N N -0.365 118.343 118.700 0.013 0.000 2.741 152 N HA -0.196 4.546 4.740 0.003 0.000 0.250 152 N C 0.498 176.016 175.510 0.013 0.000 1.115 152 N CA 1.680 54.733 53.050 0.004 0.000 0.724 152 N CB -1.241 37.248 38.487 0.004 0.000 1.090 152 N HN 0.556 nan 8.380 nan 0.000 0.558 153 T N -3.904 110.665 114.554 0.026 0.000 3.286 153 T HA 0.406 4.757 4.350 0.003 0.000 0.237 153 T C 0.423 175.156 174.700 0.055 0.000 0.969 153 T CA 0.118 62.242 62.100 0.040 0.000 1.298 153 T CB 0.275 69.172 68.868 0.048 0.000 1.053 153 T HN 0.055 nan 8.240 nan 0.000 0.402 154 I N 3.263 123.873 120.570 0.067 0.000 2.465 154 I HA 0.513 4.685 4.170 0.003 0.000 0.291 154 I C -2.795 173.364 176.117 0.069 0.000 1.014 154 I CA -2.855 58.509 61.300 0.106 0.000 1.093 154 I CB 2.093 40.174 38.000 0.135 0.000 1.267 154 I HN 0.076 nan 8.210 nan 0.000 0.431 155 P HA 0.167 nan 4.420 nan 0.000 0.273 155 P C 0.632 177.955 177.300 0.039 0.000 1.319 155 P CA -0.171 62.921 63.100 -0.013 0.000 0.885 155 P CB 0.091 31.709 31.700 -0.136 0.000 1.015 156 T N -0.259 114.315 114.554 0.034 0.000 3.113 156 T HA -0.036 4.316 4.350 0.003 0.000 0.263 156 T C 1.524 176.223 174.700 -0.001 0.000 1.143 156 T CA 0.734 62.855 62.100 0.036 0.000 1.090 156 T CB -0.355 68.535 68.868 0.036 0.000 0.922 156 T HN 0.248 nan 8.240 nan 0.000 0.521 157 A N 0.877 123.677 122.820 -0.033 0.000 2.167 157 A HA 0.673 4.995 4.320 0.003 0.000 0.214 157 A C 1.435 178.970 177.584 -0.082 0.000 1.151 157 A CA 0.341 52.318 52.037 -0.101 0.000 0.735 157 A CB -0.496 18.435 19.000 -0.116 0.000 0.802 157 A HN 0.755 nan 8.150 nan 0.000 0.467 158 A N -0.063 122.751 122.820 -0.010 0.000 2.305 158 A HA 0.565 4.887 4.320 0.003 0.000 0.322 158 A C 0.122 177.737 177.584 0.051 0.000 1.187 158 A CA -0.567 51.495 52.037 0.042 0.000 0.825 158 A CB 0.364 19.459 19.000 0.158 0.000 1.164 158 A HN 0.229 nan 8.150 nan 0.000 0.498 159 K N 2.214 122.599 120.400 -0.025 0.000 2.184 159 K HA 0.493 4.815 4.320 0.003 0.000 0.259 159 K C -0.175 176.352 176.600 -0.122 0.000 1.119 159 K CA -0.030 56.170 56.287 -0.144 0.000 0.991 159 K CB 0.056 32.345 32.500 -0.351 0.000 1.522 159 K HN 0.780 nan 8.250 nan 0.000 0.405 160 A N 1.993 124.875 122.820 0.102 0.000 2.320 160 A HA 0.520 4.842 4.320 0.003 0.000 0.334 160 A C 1.100 178.914 177.584 0.383 0.000 1.147 160 A CA -0.474 51.684 52.037 0.202 0.000 0.820 160 A CB 1.309 20.373 19.000 0.106 0.000 1.218 160 A HN 0.748 nan 8.150 nan 0.000 0.482 161 G N 1.183 110.221 108.800 0.397 0.000 2.421 161 G HA2 0.004 3.966 3.960 0.003 0.000 0.216 161 G HA3 0.004 3.966 3.960 0.003 0.000 0.216 161 G C 1.410 176.467 174.900 0.261 0.000 1.171 161 G CA 1.417 46.714 45.100 0.328 0.000 0.775 161 G HN 1.235 nan 8.290 nan 0.000 0.543 162 G N 1.366 110.276 108.800 0.183 0.000 2.469 162 G HA2 -0.298 3.664 3.960 0.003 0.000 0.219 162 G HA3 -0.298 3.664 3.960 0.003 0.000 0.219 162 G C 1.642 176.644 174.900 0.169 0.000 1.150 162 G CA 1.186 46.372 45.100 0.143 0.000 0.763 162 G HN 0.460 nan 8.290 nan 0.000 0.561 163 N N -0.122 118.709 118.700 0.218 0.000 2.443 163 N HA -0.085 4.657 4.740 0.003 0.000 0.184 163 N C 1.318 176.920 175.510 0.154 0.000 1.037 163 N CA 0.523 53.681 53.050 0.181 0.000 0.896 163 N CB -0.374 38.228 38.487 0.192 0.000 0.959 163 N HN 0.407 nan 8.380 nan 0.000 0.442 164 Y N 1.155 121.526 120.300 0.118 0.000 2.632 164 Y HA 0.123 4.674 4.550 0.003 0.000 0.301 164 Y C 1.977 177.895 175.900 0.030 0.000 1.172 164 Y CA 0.075 58.236 58.100 0.102 0.000 1.328 164 Y CB -0.325 38.220 38.460 0.141 0.000 1.016 164 Y HN 0.042 nan 8.280 nan 0.000 0.529 165 L N -1.780 119.481 121.223 0.063 0.000 2.093 165 L HA -0.229 4.113 4.340 0.003 0.000 0.208 165 L C 2.637 179.434 176.870 -0.123 0.000 1.085 165 L CA 1.540 56.361 54.840 -0.031 0.000 0.755 165 L CB -0.541 41.493 42.059 -0.041 0.000 0.904 165 L HN 0.151 nan 8.230 nan 0.000 0.435 166 S N -0.785 114.845 115.700 -0.116 0.000 2.368 166 S HA -0.166 4.306 4.470 0.003 0.000 0.224 166 S C 2.180 176.673 174.600 -0.177 0.000 1.029 166 S CA 1.718 59.828 58.200 -0.151 0.000 0.988 166 S CB -0.041 63.107 63.200 -0.086 0.000 0.838 166 S HN 0.381 nan 8.310 nan 0.000 0.462 167 S N 1.369 116.923 115.700 -0.243 0.000 2.423 167 S HA -0.017 4.455 4.470 0.003 0.000 0.231 167 S C 1.644 176.183 174.600 -0.102 0.000 1.014 167 S CA 1.080 59.130 58.200 -0.250 0.000 0.965 167 S CB -0.451 62.378 63.200 -0.618 0.000 0.785 167 S HN 0.502 nan 8.310 nan 0.000 0.495 168 L N 1.822 122.997 121.223 -0.081 0.000 2.027 168 L HA 0.057 4.399 4.340 0.003 0.000 0.206 168 L C 1.890 178.683 176.870 -0.128 0.000 1.074 168 L CA 1.602 56.411 54.840 -0.052 0.000 0.745 168 L CB -0.662 41.370 42.059 -0.046 0.000 0.898 168 L HN 0.260 nan 8.230 nan 0.000 0.433 169 L N -1.583 119.484 121.223 -0.261 0.000 2.017 169 L HA -0.209 4.133 4.340 0.003 0.000 0.208 169 L C 2.430 179.183 176.870 -0.196 0.000 1.073 169 L CA 1.249 55.821 54.840 -0.448 0.000 0.745 169 L CB -0.720 40.709 42.059 -1.050 0.000 0.894 169 L HN 0.141 nan 8.230 nan 0.000 0.432 170 V N 0.136 119.995 119.914 -0.091 0.000 2.237 170 V HA -0.207 3.915 4.120 0.003 0.000 0.245 170 V C 2.615 178.730 176.094 0.036 0.000 1.046 170 V CA 2.133 64.459 62.300 0.042 0.000 1.007 170 V CB -1.325 30.516 31.823 0.029 0.000 0.638 170 V HN 0.558 nan 8.190 nan 0.000 0.445 171 G N 0.107 108.916 108.800 0.016 0.000 2.402 171 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 171 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 171 G C 1.876 176.790 174.900 0.023 0.000 1.162 171 G CA 1.359 46.481 45.100 0.037 0.000 0.777 171 G HN 0.637 nan 8.290 nan 0.000 0.539 172 S N 0.270 115.969 115.700 -0.001 0.000 2.402 172 S HA -0.077 4.395 4.470 0.003 0.000 0.229 172 S C 2.016 176.599 174.600 -0.029 0.000 1.021 172 S CA 1.634 59.826 58.200 -0.014 0.000 0.974 172 S CB -0.198 62.984 63.200 -0.031 0.000 0.800 172 S HN 0.592 nan 8.310 nan 0.000 0.484 173 E N 1.800 121.989 120.200 -0.018 0.000 2.031 173 E HA -0.110 4.242 4.350 0.003 0.000 0.193 173 E C 2.231 178.768 176.600 -0.105 0.000 0.994 173 E CA 1.037 57.390 56.400 -0.079 0.000 0.800 173 E CB -0.553 29.184 29.700 0.061 0.000 0.752 173 E HN 0.643 nan 8.360 nan 0.000 0.447 174 A N 1.274 124.113 122.820 0.032 0.000 1.908 174 A HA -0.208 4.114 4.320 0.003 0.000 0.218 174 A C 2.189 179.905 177.584 0.220 0.000 1.181 174 A CA 1.698 53.822 52.037 0.145 0.000 0.627 174 A CB -0.536 18.517 19.000 0.088 0.000 0.818 174 A HN 0.209 nan 8.150 nan 0.000 0.445 175 R N -0.867 119.691 120.500 0.097 0.000 2.081 175 R HA -0.051 4.291 4.340 0.003 0.000 0.235 175 R C 2.398 178.728 176.300 0.050 0.000 1.131 175 R CA 1.411 57.553 56.100 0.070 0.000 0.960 175 R CB -0.273 30.041 30.300 0.022 0.000 0.856 175 R HN 0.464 nan 8.270 nan 0.000 0.436 176 R N -0.455 120.040 120.500 -0.008 0.000 2.148 176 R HA -0.087 4.255 4.340 0.003 0.000 0.227 176 R C 1.181 177.530 176.300 0.081 0.000 1.103 176 R CA 1.135 57.221 56.100 -0.024 0.000 0.983 176 R CB -0.110 30.116 30.300 -0.124 0.000 0.874 176 R HN 0.530 nan 8.270 nan 0.000 0.451 177 H N -1.359 117.791 119.070 0.133 0.000 2.526 177 H HA 0.144 4.702 4.556 0.003 0.000 0.274 177 H C 0.901 176.226 175.328 -0.005 0.000 0.999 177 H CA -0.006 56.124 56.048 0.137 0.000 1.157 177 H CB 0.835 30.776 29.762 0.298 0.000 1.407 177 H HN 0.440 nan 8.280 nan 0.000 0.568 178 G N 0.041 108.892 108.800 0.085 0.000 2.141 178 G HA2 -0.279 3.683 3.960 0.003 0.000 0.231 178 G HA3 -0.279 3.683 3.960 0.003 0.000 0.231 178 G C -0.428 174.361 174.900 -0.184 0.000 0.984 178 G CA -0.293 44.752 45.100 -0.092 0.000 0.660 178 G HN 0.318 nan 8.290 nan 0.000 0.525 179 Y N -0.653 119.686 120.300 0.066 0.000 2.458 179 Y HA 0.589 5.141 4.550 0.003 0.000 0.322 179 Y C 1.616 177.534 175.900 0.029 0.000 1.259 179 Y CA -0.472 57.660 58.100 0.053 0.000 1.302 179 Y CB 0.812 39.315 38.460 0.072 0.000 1.314 179 Y HN -0.012 nan 8.280 nan 0.000 0.509 180 Q N 0.136 120.056 119.800 0.200 0.000 2.302 180 Q HA 0.093 4.435 4.340 0.003 0.000 0.202 180 Q C -0.333 175.715 176.000 0.080 0.000 0.936 180 Q CA 0.641 56.500 55.803 0.093 0.000 0.886 180 Q CB 0.483 29.259 28.738 0.064 0.000 0.986 180 Q HN 0.544 nan 8.270 nan 0.000 0.487 181 E N -1.803 118.468 120.200 0.119 0.000 2.407 181 E HA 0.592 4.944 4.350 0.003 0.000 0.279 181 E C -1.305 175.333 176.600 0.064 0.000 1.012 181 E CA -0.483 55.970 56.400 0.088 0.000 0.800 181 E CB 1.274 31.033 29.700 0.098 0.000 1.276 181 E HN 0.045 nan 8.360 nan 0.000 0.452 182 G N 1.889 110.719 108.800 0.049 0.000 2.388 182 G HA2 0.658 4.620 3.960 0.003 0.000 0.330 182 G HA3 0.658 4.620 3.960 0.003 0.000 0.330 182 G C -0.712 174.199 174.900 0.018 0.000 1.142 182 G CA -0.590 44.519 45.100 0.015 0.000 0.908 182 G HN 0.438 nan 8.290 nan 0.000 0.473 183 I N 1.438 122.004 120.570 -0.007 0.000 2.377 183 I HA 0.508 4.680 4.170 0.003 0.000 0.293 183 I C 0.516 176.632 176.117 -0.002 0.000 0.987 183 I CA -0.654 60.642 61.300 -0.007 0.000 1.185 183 I CB 1.967 39.949 38.000 -0.029 0.000 1.341 183 I HN 0.533 nan 8.210 nan 0.000 0.455 184 A N 7.526 130.350 122.820 0.007 0.000 2.324 184 A HA 0.824 5.146 4.320 0.003 0.000 0.330 184 A C -0.612 176.977 177.584 0.007 0.000 1.165 184 A CA -0.553 51.495 52.037 0.019 0.000 0.813 184 A CB 0.865 19.884 19.000 0.033 0.000 1.197 184 A HN 0.672 nan 8.150 nan 0.000 0.484 185 L N 1.543 122.770 121.223 0.007 0.000 2.352 185 L HA 0.393 4.735 4.340 0.003 0.000 0.269 185 L C 0.196 177.073 176.870 0.011 0.000 1.034 185 L CA -1.103 53.736 54.840 -0.002 0.000 0.806 185 L CB 1.249 43.290 42.059 -0.031 0.000 1.244 185 L HN 0.914 nan 8.230 nan 0.000 0.447 186 D N 0.404 120.815 120.400 0.020 0.000 2.440 186 D HA 0.057 4.699 4.640 0.003 0.000 0.269 186 D C 0.984 177.280 176.300 -0.006 0.000 1.249 186 D CA -0.490 53.527 54.000 0.027 0.000 1.055 186 D CB 0.559 41.397 40.800 0.063 0.000 1.104 186 D HN 0.297 nan 8.370 nan 0.000 0.561 187 V N -2.541 117.374 119.914 0.002 0.000 3.444 187 V HA -0.011 4.111 4.120 0.003 0.000 0.271 187 V C 0.820 176.873 176.094 -0.069 0.000 1.188 187 V CA 0.788 63.076 62.300 -0.021 0.000 1.168 187 V CB -0.979 30.845 31.823 0.003 0.000 0.810 187 V HN 0.384 nan 8.190 nan 0.000 0.500 188 N N 1.094 119.729 118.700 -0.109 0.000 2.325 188 N HA 0.220 4.962 4.740 0.003 0.000 0.182 188 N C 1.589 176.775 175.510 -0.541 0.000 1.088 188 N CA 1.040 53.935 53.050 -0.258 0.000 0.879 188 N CB 1.113 39.510 38.487 -0.150 0.000 0.983 188 N HN 0.759 nan 8.380 nan 0.000 0.471 189 G N 0.342 108.911 108.800 -0.385 0.000 2.159 189 G HA2 -0.241 3.721 3.960 0.003 0.000 0.227 189 G HA3 -0.241 3.721 3.960 0.003 0.000 0.227 189 G C -0.316 174.373 174.900 -0.351 0.000 0.986 189 G CA -0.252 44.631 45.100 -0.361 0.000 0.651 189 G HN 0.349 nan 8.290 nan 0.000 0.523 190 Y N -0.204 120.073 120.300 -0.038 0.000 2.432 190 Y HA 0.667 5.219 4.550 0.003 0.000 0.322 190 Y C 1.482 177.348 175.900 -0.058 0.000 1.246 190 Y CA -1.364 56.705 58.100 -0.052 0.000 1.268 190 Y CB 0.865 39.296 38.460 -0.048 0.000 1.276 190 Y HN 0.055 nan 8.280 nan 0.000 0.499 191 I N 1.092 121.725 120.570 0.105 0.000 2.618 191 I HA -0.072 4.100 4.170 0.003 0.000 0.284 191 I C 0.872 176.997 176.117 0.014 0.000 1.146 191 I CA 0.537 61.844 61.300 0.012 0.000 1.425 191 I CB 1.116 39.089 38.000 -0.044 0.000 1.383 191 I HN 0.722 nan 8.210 nan 0.000 0.562 192 S N 5.083 120.786 115.700 0.004 0.000 2.583 192 S HA 0.182 4.654 4.470 0.003 0.000 0.203 192 S C 0.179 174.767 174.600 -0.021 0.000 0.952 192 S CA 0.430 58.633 58.200 0.005 0.000 0.887 192 S CB 0.303 63.514 63.200 0.019 0.000 0.857 192 S HN 0.843 nan 8.310 nan 0.000 0.611 193 E N -1.465 118.725 120.200 -0.016 0.000 2.368 193 E HA 0.486 4.838 4.350 0.003 0.000 0.267 193 E C -0.219 176.381 176.600 -0.000 0.000 1.216 193 E CA -0.846 55.542 56.400 -0.019 0.000 0.891 193 E CB 0.013 29.708 29.700 -0.008 0.000 1.524 193 E HN 0.388 nan 8.360 nan 0.000 0.445 194 G N -0.596 108.215 108.800 0.018 0.000 2.616 194 G HA2 0.404 4.366 3.960 0.003 0.000 0.268 194 G HA3 0.404 4.366 3.960 0.003 0.000 0.268 194 G C 0.859 175.783 174.900 0.041 0.000 1.213 194 G CA -0.198 44.926 45.100 0.040 0.000 0.926 194 G HN 0.681 nan 8.290 nan 0.000 0.523 195 A N -0.589 122.264 122.820 0.054 0.000 1.948 195 A HA 0.185 4.507 4.320 0.003 0.000 0.220 195 A C 1.858 179.461 177.584 0.032 0.000 1.177 195 A CA 2.185 54.239 52.037 0.028 0.000 0.636 195 A CB -0.320 18.719 19.000 0.065 0.000 0.815 195 A HN 1.644 nan 8.150 nan 0.000 0.449 196 G N -0.881 107.998 108.800 0.132 0.000 5.084 196 G HA2 0.511 4.473 3.960 0.003 0.000 0.241 196 G HA3 0.511 4.473 3.960 0.003 0.000 0.241 196 G C -0.806 174.165 174.900 0.119 0.000 0.918 196 G CA -0.149 45.053 45.100 0.170 0.000 0.754 196 G HN 0.329 nan 8.290 nan 0.000 0.478 197 E N 0.159 120.422 120.200 0.105 0.000 2.372 197 E HA 0.331 4.683 4.350 0.003 0.000 0.279 197 E C -0.943 175.704 176.600 0.078 0.000 0.946 197 E CA -0.911 55.550 56.400 0.102 0.000 0.769 197 E CB 1.208 30.984 29.700 0.127 0.000 1.230 197 E HN 0.005 nan 8.360 nan 0.000 0.442 198 N N 1.090 119.840 118.700 0.084 0.000 2.483 198 N HA 0.274 5.015 4.740 0.003 0.000 0.269 198 N C -1.007 174.496 175.510 -0.011 0.000 1.209 198 N CA -0.438 52.623 53.050 0.018 0.000 0.969 198 N CB 0.855 39.350 38.487 0.014 0.000 1.173 198 N HN 0.296 nan 8.380 nan 0.000 0.475 199 L N 2.588 123.726 121.223 -0.142 0.000 2.296 199 L HA 0.518 4.859 4.340 0.003 0.000 0.286 199 L C -1.275 175.373 176.870 -0.370 0.000 1.023 199 L CA -0.280 54.465 54.840 -0.159 0.000 0.812 199 L CB 0.092 42.081 42.059 -0.116 0.000 1.223 199 L HN 0.396 nan 8.230 nan 0.000 0.421 200 F N 2.992 122.692 119.950 -0.416 0.000 2.522 200 F HA 0.529 5.058 4.527 0.003 0.000 0.324 200 F C 0.283 175.828 175.800 -0.425 0.000 1.077 200 F CA -0.501 57.164 58.000 -0.558 0.000 0.944 200 F CB 2.036 40.276 39.000 -1.265 0.000 1.175 200 F HN 0.442 nan 8.300 nan 0.000 0.468 201 E N 1.229 121.434 120.200 0.008 0.000 2.317 201 E HA 0.668 5.020 4.350 0.003 0.000 0.270 201 E C -1.612 175.136 176.600 0.246 0.000 0.885 201 E CA -0.962 55.478 56.400 0.067 0.000 0.760 201 E CB 3.149 32.841 29.700 -0.012 0.000 1.227 201 E HN 0.238 nan 8.360 nan 0.000 0.434 202 V N 2.412 122.462 119.914 0.226 0.000 2.531 202 V HA 0.486 4.608 4.120 0.003 0.000 0.301 202 V C -0.704 175.519 176.094 0.216 0.000 1.034 202 V CA -0.744 61.732 62.300 0.294 0.000 0.865 202 V CB 1.737 33.715 31.823 0.259 0.000 0.995 202 V HN 0.497 nan 8.190 nan 0.000 0.424 203 K N 2.925 123.501 120.400 0.294 0.000 2.535 203 K HA 0.491 4.813 4.320 0.003 0.000 0.250 203 K C -0.606 176.129 176.600 0.224 0.000 0.948 203 K CA -0.303 56.087 56.287 0.171 0.000 0.796 203 K CB 1.096 33.588 32.500 -0.012 0.000 1.216 203 K HN 0.587 nan 8.250 nan 0.000 0.432 204 D N 3.837 124.320 120.400 0.138 0.000 2.689 204 D HA -0.190 4.452 4.640 0.003 0.000 0.237 204 D C 0.681 177.054 176.300 0.122 0.000 1.148 204 D CA 2.029 56.099 54.000 0.117 0.000 0.656 204 D CB -1.128 39.738 40.800 0.110 0.000 1.050 204 D HN 1.065 nan 8.370 nan 0.000 0.426 205 G N -2.229 106.644 108.800 0.121 0.000 2.220 205 G HA2 -0.350 3.611 3.960 0.003 0.000 0.269 205 G HA3 -0.350 3.611 3.960 0.003 0.000 0.269 205 G C 0.467 175.422 174.900 0.091 0.000 0.977 205 G CA 0.513 45.671 45.100 0.098 0.000 0.634 205 G HN 0.632 nan 8.290 nan 0.000 0.539 206 V N 1.165 121.155 119.914 0.128 0.000 2.539 206 V HA 0.693 4.815 4.120 0.003 0.000 0.292 206 V C 0.422 176.512 176.094 -0.007 0.000 1.045 206 V CA -0.817 61.473 62.300 -0.016 0.000 0.945 206 V CB 1.755 33.484 31.823 -0.157 0.000 0.993 206 V HN 0.379 nan 8.190 nan 0.000 0.464 207 L N 5.166 126.308 121.223 -0.134 0.000 2.292 207 L HA 0.638 4.980 4.340 0.003 0.000 0.284 207 L C -0.962 175.793 176.870 -0.192 0.000 1.065 207 L CA 0.455 55.315 54.840 0.032 0.000 0.806 207 L CB 0.568 42.702 42.059 0.125 0.000 1.175 207 L HN 0.451 nan 8.230 nan 0.000 0.431 208 F N 2.697 122.696 119.950 0.081 0.000 2.546 208 F HA 0.775 5.304 4.527 0.003 0.000 0.320 208 F C 0.333 176.054 175.800 -0.131 0.000 1.076 208 F CA -0.619 57.370 58.000 -0.019 0.000 0.928 208 F CB 2.369 41.340 39.000 -0.048 0.000 1.189 208 F HN 0.401 nan 8.300 nan 0.000 0.465 209 T N 2.402 116.914 114.554 -0.069 0.000 3.047 209 T HA 0.446 4.798 4.350 0.003 0.000 0.340 209 T C -3.084 171.464 174.700 -0.254 0.000 1.421 209 T CA -1.568 60.311 62.100 -0.369 0.000 1.090 209 T CB 1.878 70.203 68.868 -0.906 0.000 1.292 209 T HN 0.149 nan 8.240 nan 0.000 0.480 210 P HA 0.334 nan 4.420 nan 0.000 0.272 210 P C -2.530 174.639 177.300 -0.219 0.000 1.223 210 P CA -1.143 61.848 63.100 -0.182 0.000 0.784 210 P CB 0.079 31.700 31.700 -0.131 0.000 0.923 211 P HA 0.139 nan 4.420 nan 0.000 0.278 211 P C 0.390 177.570 177.300 -0.201 0.000 1.266 211 P CA -0.274 62.617 63.100 -0.349 0.000 0.807 211 P CB 0.532 32.059 31.700 -0.289 0.000 1.094 212 F N -0.231 119.685 119.950 -0.058 0.000 2.192 212 F HA -0.151 4.378 4.527 0.003 0.000 0.301 212 F C 2.317 178.097 175.800 -0.032 0.000 1.079 212 F CA 1.914 59.887 58.000 -0.045 0.000 1.303 212 F CB -2.633 36.345 39.000 -0.037 0.000 1.024 212 F HN 0.275 nan 8.300 nan 0.000 0.494 213 T N -3.838 110.775 114.554 0.098 0.000 3.139 213 T HA -0.059 4.293 4.350 0.003 0.000 0.267 213 T C 1.296 176.021 174.700 0.042 0.000 1.164 213 T CA 0.871 63.005 62.100 0.057 0.000 1.075 213 T CB -0.533 68.344 68.868 0.015 0.000 0.904 213 T HN 0.118 nan 8.240 nan 0.000 0.540 214 S N 1.146 116.868 115.700 0.037 0.000 2.552 214 S HA 0.372 4.844 4.470 0.003 0.000 0.246 214 S C 0.627 175.260 174.600 0.055 0.000 1.019 214 S CA -0.370 57.855 58.200 0.042 0.000 1.045 214 S CB -0.366 62.838 63.200 0.007 0.000 0.784 214 S HN 0.547 nan 8.310 nan 0.000 0.453 215 S N 0.818 116.556 115.700 0.064 0.000 3.587 215 S HA -0.194 4.278 4.470 0.003 0.000 0.337 215 S C 0.173 174.804 174.600 0.053 0.000 1.119 215 S CA 0.559 58.793 58.200 0.057 0.000 0.976 215 S CB -1.518 61.711 63.200 0.048 0.000 0.922 215 S HN 0.828 nan 8.310 nan 0.000 0.503 216 A N 0.244 123.109 122.820 0.075 0.000 2.330 216 A HA 0.795 5.117 4.320 0.003 0.000 0.327 216 A C -0.068 177.565 177.584 0.081 0.000 1.155 216 A CA -0.678 51.401 52.037 0.069 0.000 0.803 216 A CB 0.836 19.871 19.000 0.060 0.000 1.208 216 A HN 0.547 nan 8.150 nan 0.000 0.477 217 L N 3.111 124.352 121.223 0.031 0.000 2.485 217 L HA 0.338 4.679 4.340 0.003 0.000 0.275 217 L C -2.079 174.748 176.870 -0.072 0.000 1.207 217 L CA -0.960 53.860 54.840 -0.032 0.000 0.855 217 L CB 0.575 42.626 42.059 -0.014 0.000 1.114 217 L HN 0.389 nan 8.230 nan 0.000 0.485 218 P HA 0.170 nan 4.420 nan 0.000 0.237 218 P C -0.176 176.993 177.300 -0.218 0.000 1.788 218 P CA -0.184 62.563 63.100 -0.589 0.000 1.061 218 P CB 0.150 31.075 31.700 -1.293 0.000 1.967 219 G N 1.302 110.079 108.800 -0.039 0.000 2.474 219 G HA2 -0.041 3.921 3.960 0.003 0.000 0.233 219 G HA3 -0.041 3.921 3.960 0.003 0.000 0.233 219 G C 1.008 175.890 174.900 -0.030 0.000 1.278 219 G CA -0.313 44.780 45.100 -0.012 0.000 0.861 219 G HN 0.331 nan 8.290 nan 0.000 0.567 220 I N 0.994 121.510 120.570 -0.089 0.000 2.876 220 I HA -0.082 4.090 4.170 0.003 0.000 0.264 220 I C 2.643 178.731 176.117 -0.048 0.000 1.204 220 I CA 0.848 62.055 61.300 -0.155 0.000 1.485 220 I CB 0.036 37.804 38.000 -0.386 0.000 1.103 220 I HN 0.510 nan 8.210 nan 0.000 0.446 221 T N 0.366 114.967 114.554 0.078 0.000 2.851 221 T HA -0.134 4.218 4.350 0.003 0.000 0.262 221 T C 1.996 176.732 174.700 0.061 0.000 1.043 221 T CA 0.877 63.036 62.100 0.099 0.000 1.140 221 T CB -0.210 68.699 68.868 0.068 0.000 0.872 221 T HN 0.308 nan 8.240 nan 0.000 0.446 222 R N 1.370 121.964 120.500 0.158 0.000 2.083 222 R HA -0.188 4.154 4.340 0.003 0.000 0.237 222 R C 2.142 178.593 176.300 0.252 0.000 1.137 222 R CA 2.304 58.609 56.100 0.341 0.000 0.951 222 R CB -0.513 29.953 30.300 0.278 0.000 0.851 222 R HN 0.405 nan 8.270 nan 0.000 0.434 223 D N -0.397 120.072 120.400 0.115 0.000 2.144 223 D HA -0.104 4.538 4.640 0.003 0.000 0.199 223 D C 1.804 178.092 176.300 -0.020 0.000 0.984 223 D CA 1.465 55.505 54.000 0.067 0.000 0.834 223 D CB 0.018 40.829 40.800 0.018 0.000 0.955 223 D HN 0.414 nan 8.370 nan 0.000 0.465 224 A N 0.220 122.943 122.820 -0.162 0.000 1.873 224 A HA -0.101 4.221 4.320 0.003 0.000 0.215 224 A C 2.345 179.875 177.584 -0.089 0.000 1.186 224 A CA 1.167 52.984 52.037 -0.367 0.000 0.616 224 A CB -0.822 17.858 19.000 -0.534 0.000 0.823 224 A HN 0.376 nan 8.150 nan 0.000 0.442 225 I N -0.257 120.282 120.570 -0.052 0.000 2.208 225 I HA -0.280 3.892 4.170 0.003 0.000 0.245 225 I C 2.300 178.417 176.117 -0.001 0.000 1.097 225 I CA 1.384 62.635 61.300 -0.080 0.000 1.363 225 I CB -0.365 37.463 38.000 -0.286 0.000 1.051 225 I HN 0.308 nan 8.210 nan 0.000 0.413 226 I N 0.654 121.280 120.570 0.093 0.000 2.264 226 I HA -0.318 3.854 4.170 0.003 0.000 0.248 226 I C 2.487 178.663 176.117 0.097 0.000 1.111 226 I CA 1.600 62.979 61.300 0.131 0.000 1.382 226 I CB -0.308 37.787 38.000 0.158 0.000 1.060 226 I HN 0.203 nan 8.210 nan 0.000 0.418 227 K N 0.528 120.979 120.400 0.085 0.000 2.031 227 K HA -0.074 4.248 4.320 0.003 0.000 0.205 227 K C 2.090 178.766 176.600 0.125 0.000 1.049 227 K CA 1.094 57.442 56.287 0.102 0.000 0.939 227 K CB -0.116 32.391 32.500 0.013 0.000 0.717 227 K HN 0.224 nan 8.250 nan 0.000 0.438 228 L N 0.600 121.868 121.223 0.076 0.000 2.046 228 L HA -0.204 4.138 4.340 0.003 0.000 0.208 228 L C 2.554 179.494 176.870 0.118 0.000 1.077 228 L CA 1.147 56.061 54.840 0.124 0.000 0.747 228 L CB -0.552 41.570 42.059 0.106 0.000 0.896 228 L HN 0.232 nan 8.230 nan 0.000 0.432 229 A N 0.207 123.073 122.820 0.077 0.000 1.883 229 A HA -0.241 4.081 4.320 0.003 0.000 0.217 229 A C 2.311 179.940 177.584 0.076 0.000 1.186 229 A CA 1.841 53.916 52.037 0.063 0.000 0.624 229 A CB -0.366 18.665 19.000 0.052 0.000 0.822 229 A HN 0.335 nan 8.150 nan 0.000 0.444 230 K N -0.602 119.854 120.400 0.094 0.000 2.097 230 K HA -0.112 4.210 4.320 0.003 0.000 0.206 230 K C 1.937 178.601 176.600 0.105 0.000 1.049 230 K CA 1.215 57.556 56.287 0.091 0.000 0.933 230 K CB -0.111 32.451 32.500 0.104 0.000 0.717 230 K HN 0.356 nan 8.250 nan 0.000 0.442 231 E N 0.876 121.170 120.200 0.157 0.000 2.204 231 E HA -0.118 4.234 4.350 0.003 0.000 0.195 231 E C 1.646 178.303 176.600 0.094 0.000 0.990 231 E CA 0.900 57.391 56.400 0.151 0.000 0.821 231 E CB 0.078 29.932 29.700 0.258 0.000 0.750 231 E HN 0.330 nan 8.360 nan 0.000 0.477 232 L N -0.719 120.556 121.223 0.086 0.000 2.591 232 L HA 0.126 4.468 4.340 0.003 0.000 0.228 232 L C 1.364 178.259 176.870 0.043 0.000 1.133 232 L CA 0.423 55.298 54.840 0.057 0.000 0.880 232 L CB -0.013 42.078 42.059 0.052 0.000 1.033 232 L HN 0.164 nan 8.230 nan 0.000 0.450 233 G N 0.840 109.666 108.800 0.044 0.000 2.148 233 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 233 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 233 G C 0.264 175.180 174.900 0.026 0.000 0.981 233 G CA -0.203 44.916 45.100 0.031 0.000 0.670 233 G HN 0.310 nan 8.290 nan 0.000 0.528 234 I N 1.374 121.962 120.570 0.031 0.000 2.396 234 I HA 0.211 4.383 4.170 0.003 0.000 0.289 234 I C 0.966 177.086 176.117 0.005 0.000 1.056 234 I CA -0.391 60.923 61.300 0.023 0.000 1.365 234 I CB 1.062 39.083 38.000 0.034 0.000 1.407 234 I HN 0.252 nan 8.210 nan 0.000 0.509 235 E N 5.905 126.093 120.200 -0.020 0.000 2.392 235 E HA 0.235 4.587 4.350 0.003 0.000 0.264 235 E C -1.304 175.232 176.600 -0.106 0.000 1.024 235 E CA -0.270 56.096 56.400 -0.057 0.000 0.903 235 E CB 1.020 30.674 29.700 -0.075 0.000 0.963 235 E HN 0.347 nan 8.360 nan 0.000 0.432 236 V N 5.266 125.113 119.914 -0.112 0.000 2.588 236 V HA 0.441 4.563 4.120 0.003 0.000 0.304 236 V C -0.399 175.573 176.094 -0.203 0.000 1.042 236 V CA -0.755 61.462 62.300 -0.137 0.000 0.877 236 V CB 1.843 33.654 31.823 -0.020 0.000 0.996 236 V HN 0.680 nan 8.190 nan 0.000 0.425 237 R N 2.781 123.086 120.500 -0.325 0.000 2.435 237 R HA 0.444 4.786 4.340 0.003 0.000 0.308 237 R C -0.818 175.393 176.300 -0.148 0.000 0.975 237 R CA -0.528 55.412 56.100 -0.265 0.000 0.867 237 R CB 2.146 32.210 30.300 -0.393 0.000 1.171 237 R HN 0.717 nan 8.270 nan 0.000 0.470 238 E N 4.128 124.254 120.200 -0.123 0.000 2.044 238 E HA 0.057 4.409 4.350 0.003 0.000 0.282 238 E C -0.445 176.081 176.600 -0.122 0.000 1.031 238 E CA -0.170 56.143 56.400 -0.146 0.000 0.824 238 E CB 1.044 30.626 29.700 -0.196 0.000 1.076 238 E HN 0.478 nan 8.360 nan 0.000 0.395 239 Q N -0.038 119.707 119.800 -0.091 0.000 2.575 239 Q HA 0.442 4.784 4.340 0.003 0.000 0.290 239 Q C -1.008 174.922 176.000 -0.116 0.000 0.963 239 Q CA -1.032 54.718 55.803 -0.087 0.000 0.783 239 Q CB 0.869 29.596 28.738 -0.019 0.000 1.467 239 Q HN 0.141 nan 8.270 nan 0.000 0.402 240 V N 1.782 121.590 119.914 -0.177 0.000 2.740 240 V HA 0.177 4.298 4.120 0.003 0.000 0.303 240 V C -0.027 175.939 176.094 -0.214 0.000 1.054 240 V CA 0.124 62.268 62.300 -0.259 0.000 1.106 240 V CB 0.110 31.633 31.823 -0.500 0.000 0.957 240 V HN 0.545 nan 8.190 nan 0.000 0.486 241 L N 4.040 125.168 121.223 -0.157 0.000 2.365 241 L HA 0.527 4.869 4.340 0.003 0.000 0.273 241 L C 0.360 177.221 176.870 -0.016 0.000 1.000 241 L CA -0.472 54.304 54.840 -0.108 0.000 0.819 241 L CB 2.248 44.242 42.059 -0.110 0.000 1.284 241 L HN 0.782 nan 8.230 nan 0.000 0.418 242 S N 1.996 117.688 115.700 -0.014 0.000 2.592 242 S HA 0.206 4.678 4.470 0.003 0.000 0.271 242 S C 1.045 175.622 174.600 -0.038 0.000 1.326 242 S CA -0.516 57.716 58.200 0.054 0.000 1.024 242 S CB 1.571 64.781 63.200 0.018 0.000 0.921 242 S HN 0.768 nan 8.310 nan 0.000 0.527 243 R N 1.760 122.235 120.500 -0.042 0.000 2.083 243 R HA -0.141 4.201 4.340 0.003 0.000 0.237 243 R C 1.989 178.122 176.300 -0.279 0.000 1.137 243 R CA 2.160 58.180 56.100 -0.133 0.000 0.951 243 R CB -0.911 29.334 30.300 -0.093 0.000 0.851 243 R HN 0.974 nan 8.270 nan 0.000 0.434 244 E N 0.787 120.875 120.200 -0.187 0.000 2.409 244 E HA -0.103 4.248 4.350 0.003 0.000 0.198 244 E C 1.461 177.913 176.600 -0.246 0.000 1.024 244 E CA 1.266 57.538 56.400 -0.214 0.000 0.861 244 E CB -0.250 29.480 29.700 0.050 0.000 0.788 244 E HN 0.413 nan 8.360 nan 0.000 0.521 245 S N 0.967 116.542 115.700 -0.208 0.000 2.469 245 S HA -0.079 4.393 4.470 0.003 0.000 0.238 245 S C 2.080 176.549 174.600 -0.217 0.000 0.998 245 S CA 0.469 58.560 58.200 -0.183 0.000 0.957 245 S CB -0.626 62.463 63.200 -0.186 0.000 0.764 245 S HN 0.282 nan 8.310 nan 0.000 0.514 246 L N -0.482 120.527 121.223 -0.356 0.000 2.275 246 L HA 0.002 4.344 4.340 0.003 0.000 0.215 246 L C 1.998 178.756 176.870 -0.186 0.000 1.119 246 L CA 1.196 55.843 54.840 -0.322 0.000 0.790 246 L CB -0.459 41.337 42.059 -0.437 0.000 0.919 246 L HN 0.418 nan 8.230 nan 0.000 0.443 247 Y N -1.496 118.794 120.300 -0.017 0.000 2.510 247 Y HA 0.050 4.602 4.550 0.003 0.000 0.273 247 Y C 2.006 177.900 175.900 -0.010 0.000 1.119 247 Y CA -0.151 57.944 58.100 -0.007 0.000 1.286 247 Y CB 0.228 38.684 38.460 -0.007 0.000 1.061 247 Y HN 0.073 nan 8.280 nan 0.000 0.542 248 L N -0.580 120.693 121.223 0.083 0.000 2.556 248 L HA 0.324 4.666 4.340 0.003 0.000 0.226 248 L C 1.261 178.132 176.870 0.002 0.000 1.089 248 L CA -0.387 54.475 54.840 0.037 0.000 0.864 248 L CB -0.179 41.881 42.059 0.002 0.000 1.067 248 L HN 0.006 nan 8.230 nan 0.000 0.477 249 A N 0.581 123.389 122.820 -0.020 0.000 2.520 249 A HA -0.024 4.298 4.320 0.003 0.000 0.235 249 A C 0.751 178.357 177.584 0.036 0.000 1.065 249 A CA -0.040 51.985 52.037 -0.019 0.000 0.764 249 A CB 0.169 19.153 19.000 -0.027 0.000 1.002 249 A HN 0.191 nan 8.150 nan 0.000 0.502 250 D N 0.740 121.172 120.400 0.054 0.000 2.149 250 D HA 0.001 4.643 4.640 0.003 0.000 0.201 250 D C 0.317 176.673 176.300 0.093 0.000 0.972 250 D CA 1.372 55.416 54.000 0.073 0.000 0.835 250 D CB 0.312 41.162 40.800 0.082 0.000 0.966 250 D HN 0.775 nan 8.370 nan 0.000 0.476 251 E N -0.574 119.697 120.200 0.118 0.000 2.383 251 E HA 0.533 4.885 4.350 0.003 0.000 0.275 251 E C -1.421 175.282 176.600 0.171 0.000 0.918 251 E CA -0.743 55.751 56.400 0.157 0.000 0.764 251 E CB 3.626 33.445 29.700 0.198 0.000 1.252 251 E HN -0.192 nan 8.360 nan 0.000 0.449 252 V N 2.697 122.733 119.914 0.203 0.000 2.969 252 V HA 0.798 4.920 4.120 0.003 0.000 0.304 252 V C -2.026 174.240 176.094 0.286 0.000 1.192 252 V CA -0.481 61.916 62.300 0.160 0.000 0.962 252 V CB 1.294 33.165 31.823 0.079 0.000 1.045 252 V HN 0.704 nan 8.190 nan 0.000 0.428 253 F N 3.679 123.703 119.950 0.122 0.000 2.686 253 F HA 0.841 5.370 4.527 0.003 0.000 0.311 253 F C -1.098 174.794 175.800 0.153 0.000 1.128 253 F CA -1.245 56.818 58.000 0.105 0.000 0.946 253 F CB 1.653 40.684 39.000 0.053 0.000 1.336 253 F HN 0.507 nan 8.300 nan 0.000 0.457 254 M N 2.049 121.857 119.600 0.346 0.000 2.705 254 M HA 0.716 5.198 4.480 0.003 0.000 0.311 254 M C -0.722 175.772 176.300 0.322 0.000 1.214 254 M CA -0.833 54.615 55.300 0.247 0.000 0.920 254 M CB 2.375 35.083 32.600 0.180 0.000 1.687 254 M HN 0.833 nan 8.290 nan 0.000 0.481 255 S N -0.021 115.831 115.700 0.254 0.000 2.546 255 S HA 1.006 5.478 4.470 0.003 0.000 0.274 255 S C -0.738 173.939 174.600 0.129 0.000 1.121 255 S CA -0.476 57.837 58.200 0.188 0.000 0.887 255 S CB 2.366 65.725 63.200 0.265 0.000 1.094 255 S HN 1.153 nan 8.310 nan 0.000 0.474 256 G N 0.368 109.212 108.800 0.073 0.000 2.368 256 G HA2 0.436 4.398 3.960 0.003 0.000 0.293 256 G HA3 0.436 4.398 3.960 0.003 0.000 0.293 256 G C 0.051 175.019 174.900 0.114 0.000 1.467 256 G CA -0.028 45.127 45.100 0.092 0.000 0.804 256 G HN 0.630 nan 8.290 nan 0.000 0.535 257 T N 0.888 115.557 114.554 0.192 0.000 2.701 257 T HA 0.029 4.381 4.350 0.003 0.000 0.263 257 T C 2.795 177.633 174.700 0.230 0.000 1.040 257 T CA 2.748 65.011 62.100 0.271 0.000 1.147 257 T CB -0.423 68.632 68.868 0.311 0.000 0.865 257 T HN 0.992 nan 8.240 nan 0.000 0.426 258 A N 1.263 124.165 122.820 0.136 0.000 1.873 258 A HA 0.259 4.581 4.320 0.003 0.000 0.215 258 A C 2.412 179.953 177.584 -0.072 0.000 1.186 258 A CA 1.680 53.665 52.037 -0.088 0.000 0.616 258 A CB -0.839 17.810 19.000 -0.584 0.000 0.823 258 A HN 0.502 nan 8.150 nan 0.000 0.442 259 A N -1.464 121.333 122.820 -0.038 0.000 2.251 259 A HA 0.335 4.656 4.320 0.003 0.000 0.209 259 A C 0.835 178.471 177.584 0.086 0.000 1.187 259 A CA 1.008 53.097 52.037 0.087 0.000 0.823 259 A CB -0.329 18.759 19.000 0.147 0.000 0.846 259 A HN 0.599 nan 8.150 nan 0.000 0.486 260 E N -1.282 118.953 120.200 0.059 0.000 3.357 260 E HA -0.274 4.078 4.350 0.003 0.000 0.416 260 E C -0.301 176.183 176.600 -0.193 0.000 1.565 260 E CA 1.837 58.199 56.400 -0.064 0.000 1.422 260 E CB -0.962 28.833 29.700 0.158 0.000 1.536 260 E HN 0.477 nan 8.360 nan 0.000 0.459 261 I N 1.486 121.945 120.570 -0.185 0.000 2.464 261 I HA 0.209 4.381 4.170 0.003 0.000 0.277 261 I C -0.755 175.367 176.117 0.008 0.000 1.040 261 I CA -0.219 60.984 61.300 -0.161 0.000 1.153 261 I CB 1.533 39.279 38.000 -0.425 0.000 1.274 261 I HN 0.127 nan 8.210 nan 0.000 0.469 262 T N 6.863 121.481 114.554 0.107 0.000 2.743 262 T HA 0.360 4.712 4.350 0.003 0.000 0.292 262 T C -2.492 172.315 174.700 0.178 0.000 0.972 262 T CA -1.407 60.770 62.100 0.129 0.000 0.967 262 T CB 1.369 70.320 68.868 0.138 0.000 0.926 262 T HN 0.162 nan 8.240 nan 0.000 0.459 263 P HA 0.273 nan 4.420 nan 0.000 0.275 263 P C -0.922 176.477 177.300 0.165 0.000 1.228 263 P CA -0.491 62.708 63.100 0.166 0.000 0.786 263 P CB 0.629 32.382 31.700 0.088 0.000 0.927 264 V N 4.566 124.591 119.914 0.185 0.000 2.313 264 V HA 0.222 4.344 4.120 0.003 0.000 0.278 264 V C 1.606 177.777 176.094 0.129 0.000 1.017 264 V CA -0.294 62.094 62.300 0.146 0.000 0.823 264 V CB 0.764 32.669 31.823 0.136 0.000 1.010 264 V HN 0.579 nan 8.190 nan 0.000 0.443 265 R N 2.890 123.457 120.500 0.113 0.000 2.240 265 R HA 0.148 4.489 4.340 0.003 0.000 0.203 265 R C 0.604 176.967 176.300 0.104 0.000 1.011 265 R CA 0.712 56.871 56.100 0.099 0.000 1.007 265 R CB 0.269 30.618 30.300 0.081 0.000 0.911 265 R HN 0.649 nan 8.270 nan 0.000 0.468 266 S N -0.619 115.154 115.700 0.121 0.000 2.537 266 S HA 0.529 5.001 4.470 0.003 0.000 0.271 266 S C -1.017 173.679 174.600 0.159 0.000 1.148 266 S CA -0.920 57.363 58.200 0.137 0.000 0.868 266 S CB 2.524 65.805 63.200 0.135 0.000 1.115 266 S HN -0.060 nan 8.310 nan 0.000 0.461 267 V N 2.445 122.468 119.914 0.181 0.000 2.483 267 V HA 0.488 4.610 4.120 0.003 0.000 0.297 267 V C -0.661 175.573 176.094 0.233 0.000 1.027 267 V CA -0.556 61.855 62.300 0.185 0.000 0.855 267 V CB 1.216 33.147 31.823 0.180 0.000 0.995 267 V HN 1.105 nan 8.190 nan 0.000 0.424 268 D N 3.927 124.407 120.400 0.133 0.000 2.837 268 D HA -0.202 4.440 4.640 0.003 0.000 0.230 268 D C 1.321 177.723 176.300 0.170 0.000 1.152 268 D CA 1.839 55.911 54.000 0.120 0.000 0.736 268 D CB -1.078 39.807 40.800 0.141 0.000 1.084 268 D HN 1.524 nan 8.370 nan 0.000 0.429 269 G N -0.746 108.200 108.800 0.242 0.000 2.159 269 G HA2 -0.323 3.639 3.960 0.003 0.000 0.256 269 G HA3 -0.323 3.639 3.960 0.003 0.000 0.256 269 G C 0.335 175.276 174.900 0.069 0.000 0.977 269 G CA 0.245 45.435 45.100 0.151 0.000 0.652 269 G HN 0.531 nan 8.290 nan 0.000 0.531 270 I N 1.462 122.071 120.570 0.066 0.000 2.312 270 I HA 0.239 4.411 4.170 0.003 0.000 0.290 270 I C 0.852 177.020 176.117 0.085 0.000 1.008 270 I CA -0.614 60.701 61.300 0.026 0.000 1.226 270 I CB 1.521 39.477 38.000 -0.073 0.000 1.371 270 I HN 0.267 nan 8.210 nan 0.000 0.468 271 Q N 5.225 125.062 119.800 0.063 0.000 2.361 271 Q HA 0.164 4.506 4.340 0.003 0.000 0.276 271 Q C -1.166 174.884 176.000 0.084 0.000 1.022 271 Q CA -0.052 55.794 55.803 0.071 0.000 0.898 271 Q CB 1.087 29.855 28.738 0.050 0.000 1.246 271 Q HN 0.467 nan 8.270 nan 0.000 0.410 272 V N 5.105 125.073 119.914 0.091 0.000 2.394 272 V HA 0.436 4.558 4.120 0.003 0.000 0.282 272 V C 1.066 177.207 176.094 0.078 0.000 1.031 272 V CA 0.534 62.889 62.300 0.093 0.000 0.881 272 V CB 0.392 32.276 31.823 0.103 0.000 0.982 272 V HN 1.165 nan 8.190 nan 0.000 0.451 273 G N 4.989 113.832 108.800 0.071 0.000 2.651 273 G HA2 -0.301 3.661 3.960 0.003 0.000 0.315 273 G HA3 -0.301 3.661 3.960 0.003 0.000 0.315 273 G C 0.503 175.435 174.900 0.052 0.000 1.258 273 G CA 0.720 45.857 45.100 0.061 0.000 1.002 273 G HN 0.730 nan 8.290 nan 0.000 0.551 274 E N 2.045 122.275 120.200 0.049 0.000 2.394 274 E HA 0.374 4.726 4.350 0.003 0.000 0.191 274 E C 1.616 178.241 176.600 0.042 0.000 1.044 274 E CA 0.583 57.007 56.400 0.041 0.000 0.939 274 E CB -0.229 29.492 29.700 0.036 0.000 1.089 274 E HN 1.725 nan 8.360 nan 0.000 0.456 275 G N 1.833 110.663 108.800 0.050 0.000 2.155 275 G HA2 -0.274 3.688 3.960 0.003 0.000 0.257 275 G HA3 -0.274 3.688 3.960 0.003 0.000 0.257 275 G C 0.394 175.324 174.900 0.050 0.000 0.983 275 G CA 0.361 45.492 45.100 0.051 0.000 0.676 275 G HN 0.093 nan 8.290 nan 0.000 0.528 276 R N -1.309 119.221 120.500 0.050 0.000 2.922 276 R HA 0.572 4.914 4.340 0.003 0.000 0.256 276 R C 0.342 176.674 176.300 0.052 0.000 1.138 276 R CA -0.327 55.800 56.100 0.046 0.000 0.995 276 R CB 0.248 30.569 30.300 0.035 0.000 1.226 276 R HN 0.436 nan 8.270 nan 0.000 0.481 277 C N 1.278 120.604 119.300 0.043 0.000 2.596 277 C HA 0.371 4.833 4.460 0.003 0.000 0.414 277 C C 1.142 176.156 174.990 0.040 0.000 1.396 277 C CA 0.160 59.202 59.018 0.039 0.000 1.698 277 C CB -0.944 26.807 27.740 0.019 0.000 2.572 277 C HN 0.692 nan 8.230 nan 0.000 0.604 278 G N 6.759 115.590 108.800 0.052 0.000 2.537 278 G HA2 0.449 4.411 3.960 0.003 0.000 0.273 278 G HA3 0.449 4.411 3.960 0.003 0.000 0.273 278 G C -1.202 173.719 174.900 0.035 0.000 1.189 278 G CA -0.538 44.596 45.100 0.056 0.000 0.881 278 G HN 0.621 nan 8.290 nan 0.000 0.535 279 P HA -0.139 nan 4.420 nan 0.000 0.216 279 P C 1.861 179.174 177.300 0.021 0.000 1.153 279 P CA 1.028 64.145 63.100 0.028 0.000 0.858 279 P CB 0.126 31.847 31.700 0.035 0.000 0.789 280 V N 0.069 120.007 119.914 0.041 0.000 2.548 280 V HA -0.137 3.985 4.120 0.003 0.000 0.249 280 V C 2.652 178.731 176.094 -0.024 0.000 1.055 280 V CA 2.309 64.631 62.300 0.038 0.000 1.065 280 V CB -1.945 29.934 31.823 0.092 0.000 0.681 280 V HN 0.168 nan 8.190 nan 0.000 0.462 281 T N -0.638 113.885 114.554 -0.051 0.000 2.821 281 T HA -0.158 4.194 4.350 0.003 0.000 0.267 281 T C 2.046 176.603 174.700 -0.238 0.000 1.046 281 T CA 1.069 62.998 62.100 -0.285 0.000 1.139 281 T CB -0.164 68.574 68.868 -0.217 0.000 0.871 281 T HN 0.264 nan 8.240 nan 0.000 0.454 282 K N 1.297 121.638 120.400 -0.098 0.000 1.991 282 K HA -0.048 4.274 4.320 0.003 0.000 0.212 282 K C 2.532 179.108 176.600 -0.041 0.000 1.049 282 K CA 1.362 57.619 56.287 -0.050 0.000 0.932 282 K CB -0.252 32.240 32.500 -0.013 0.000 0.717 282 K HN 0.300 nan 8.250 nan 0.000 0.441 283 R N 0.381 120.861 120.500 -0.034 0.000 2.083 283 R HA -0.112 4.230 4.340 0.003 0.000 0.237 283 R C 2.383 178.664 176.300 -0.032 0.000 1.137 283 R CA 1.416 57.506 56.100 -0.017 0.000 0.951 283 R CB -0.401 29.897 30.300 -0.003 0.000 0.851 283 R HN 0.174 nan 8.270 nan 0.000 0.434 284 I N 1.204 121.720 120.570 -0.090 0.000 2.127 284 I HA -0.319 3.853 4.170 0.003 0.000 0.241 284 I C 2.577 178.627 176.117 -0.111 0.000 1.075 284 I CA 1.591 62.814 61.300 -0.128 0.000 1.334 284 I CB -1.278 36.554 38.000 -0.280 0.000 1.040 284 I HN 0.328 nan 8.210 nan 0.000 0.405 285 Q N 0.539 120.249 119.800 -0.149 0.000 2.030 285 Q HA -0.255 4.087 4.340 0.003 0.000 0.204 285 Q C 2.315 178.406 176.000 0.153 0.000 0.986 285 Q CA 1.918 57.705 55.803 -0.027 0.000 0.843 285 Q CB -0.012 28.729 28.738 0.004 0.000 0.904 285 Q HN 0.540 nan 8.270 nan 0.000 0.420 286 Q N -0.558 119.307 119.800 0.109 0.000 2.135 286 Q HA -0.188 4.154 4.340 0.003 0.000 0.204 286 Q C 2.051 178.103 176.000 0.087 0.000 0.981 286 Q CA 1.288 57.165 55.803 0.123 0.000 0.856 286 Q CB -0.192 28.583 28.738 0.062 0.000 0.902 286 Q HN 0.470 nan 8.270 nan 0.000 0.425 287 A N 0.648 123.498 122.820 0.049 0.000 1.877 287 A HA -0.204 4.118 4.320 0.003 0.000 0.216 287 A C 1.855 179.441 177.584 0.003 0.000 1.186 287 A CA 1.195 53.252 52.037 0.033 0.000 0.620 287 A CB -0.821 18.207 19.000 0.047 0.000 0.822 287 A HN 0.428 nan 8.150 nan 0.000 0.443 288 F N -0.184 119.659 119.950 -0.177 0.000 2.046 288 F HA -0.178 4.350 4.527 0.003 0.000 0.297 288 F C 1.820 177.389 175.800 -0.385 0.000 1.123 288 F CA 1.902 59.692 58.000 -0.349 0.000 1.199 288 F CB -0.526 38.137 39.000 -0.563 0.000 0.972 288 F HN 0.201 nan 8.300 nan 0.000 0.474 289 F N 0.625 120.552 119.950 -0.038 0.000 2.604 289 F HA 0.089 4.618 4.527 0.003 0.000 0.298 289 F C 2.541 178.259 175.800 -0.137 0.000 1.131 289 F CA 0.896 58.865 58.000 -0.050 0.000 1.457 289 F CB -1.368 37.698 39.000 0.109 0.000 1.095 289 F HN 0.080 nan 8.300 nan 0.000 0.574 290 G N -0.224 108.552 108.800 -0.040 0.000 2.534 290 G HA2 -0.128 3.834 3.960 0.003 0.000 0.217 290 G HA3 -0.128 3.834 3.960 0.003 0.000 0.217 290 G C 1.740 176.476 174.900 -0.272 0.000 1.128 290 G CA 0.279 45.318 45.100 -0.101 0.000 0.784 290 G HN 0.339 nan 8.290 nan 0.000 0.542 291 L N -0.628 120.292 121.223 -0.507 0.000 2.083 291 L HA 0.040 4.382 4.340 0.003 0.000 0.209 291 L C 1.956 178.388 176.870 -0.730 0.000 1.083 291 L CA 0.789 55.219 54.840 -0.683 0.000 0.752 291 L CB -0.297 41.135 42.059 -1.044 0.000 0.899 291 L HN 0.210 nan 8.230 nan 0.000 0.433 292 F N -1.140 118.690 119.950 -0.201 0.000 2.769 292 F HA 0.000 4.529 4.527 0.003 0.000 0.304 292 F C 1.896 177.631 175.800 -0.109 0.000 1.158 292 F CA 0.589 58.543 58.000 -0.077 0.000 1.398 292 F CB -0.424 38.523 39.000 -0.088 0.000 1.094 292 F HN 0.103 nan 8.300 nan 0.000 0.553 293 T N -5.194 109.178 114.554 -0.304 0.000 2.986 293 T HA 0.454 4.806 4.350 0.003 0.000 0.264 293 T C 1.648 175.908 174.700 -0.733 0.000 0.964 293 T CA 0.464 62.367 62.100 -0.328 0.000 0.895 293 T CB 0.651 69.453 68.868 -0.111 0.000 1.163 293 T HN 0.296 nan 8.240 nan 0.000 0.517 294 G N 1.708 109.916 108.800 -0.988 0.000 2.217 294 G HA2 -0.297 3.665 3.960 0.003 0.000 0.246 294 G HA3 -0.297 3.665 3.960 0.003 0.000 0.246 294 G C 0.735 175.491 174.900 -0.239 0.000 0.990 294 G CA 0.472 45.197 45.100 -0.624 0.000 0.627 294 G HN 0.548 nan 8.290 nan 0.000 0.522 295 E N 0.150 120.229 120.200 -0.203 0.000 2.110 295 E HA -0.006 4.346 4.350 0.003 0.000 0.193 295 E C 0.654 177.200 176.600 -0.091 0.000 0.988 295 E CA 1.278 57.613 56.400 -0.107 0.000 0.804 295 E CB -0.055 29.599 29.700 -0.077 0.000 0.745 295 E HN 0.462 nan 8.360 nan 0.000 0.458 296 T N 1.485 115.970 114.554 -0.116 0.000 2.733 296 T HA 0.115 4.467 4.350 0.003 0.000 0.294 296 T C -0.345 174.308 174.700 -0.078 0.000 0.956 296 T CA -0.376 61.681 62.100 -0.070 0.000 0.987 296 T CB 1.229 70.062 68.868 -0.057 0.000 0.920 296 T HN 0.079 nan 8.240 nan 0.000 0.470 297 E N 3.124 123.276 120.200 -0.079 0.000 2.351 297 E HA -0.043 4.309 4.350 0.003 0.000 0.266 297 E C -0.221 176.289 176.600 -0.151 0.000 1.031 297 E CA -0.498 55.832 56.400 -0.116 0.000 0.911 297 E CB 0.444 30.050 29.700 -0.157 0.000 0.986 297 E HN 0.410 nan 8.360 nan 0.000 0.446 298 D N 4.896 125.233 120.400 -0.105 0.000 2.441 298 D HA -0.015 4.627 4.640 0.003 0.000 0.243 298 D C 0.044 176.137 176.300 -0.346 0.000 1.257 298 D CA 0.274 54.222 54.000 -0.088 0.000 1.027 298 D CB 0.267 41.076 40.800 0.016 0.000 1.084 298 D HN 0.406 nan 8.370 nan 0.000 0.514 299 K N 2.019 121.906 120.400 -0.855 0.000 2.487 299 K HA 0.026 4.348 4.320 0.003 0.000 0.192 299 K C 0.881 176.739 176.600 -1.238 0.000 1.027 299 K CA 0.293 55.887 56.287 -1.155 0.000 1.054 299 K CB 0.564 32.147 32.500 -1.529 0.000 0.824 299 K HN 0.556 nan 8.250 nan 0.000 0.510 300 W N -0.250 120.696 121.300 -0.590 0.000 2.835 300 W HA 0.215 4.877 4.660 0.003 0.000 0.278 300 W C 0.505 176.796 176.519 -0.380 0.000 1.075 300 W CA 0.089 57.075 57.345 -0.599 0.000 1.439 300 W CB 0.558 29.308 29.460 -1.183 0.000 0.927 300 W HN 0.142 nan 8.180 nan 0.000 0.604 301 G N 0.999 109.736 108.800 -0.105 0.000 2.520 301 G HA2 -0.236 3.726 3.960 0.003 0.000 0.264 301 G HA3 -0.236 3.726 3.960 0.003 0.000 0.264 301 G C -0.055 174.990 174.900 0.241 0.000 1.140 301 G CA -0.133 44.999 45.100 0.054 0.000 1.012 301 G HN 0.156 nan 8.290 nan 0.000 0.511 302 W N -0.235 121.162 121.300 0.163 0.000 3.114 302 W HA 0.387 5.049 4.660 0.003 0.000 0.279 302 W C 1.174 177.768 176.519 0.125 0.000 1.277 302 W CA -0.262 57.122 57.345 0.066 0.000 1.630 302 W CB 0.087 29.588 29.460 0.069 0.000 1.087 302 W HN 0.318 nan 8.180 nan 0.000 0.637 303 L N 1.811 123.264 121.223 0.383 0.000 2.255 303 L HA 0.221 4.563 4.340 0.003 0.000 0.289 303 L C -0.430 176.587 176.870 0.246 0.000 1.046 303 L CA -0.290 54.758 54.840 0.346 0.000 0.816 303 L CB 0.680 42.924 42.059 0.308 0.000 1.197 303 L HN -0.327 nan 8.230 nan 0.000 0.427 304 D N 3.612 124.163 120.400 0.251 0.000 2.396 304 D HA 0.102 4.744 4.640 0.003 0.000 0.225 304 D C -0.111 176.297 176.300 0.181 0.000 1.121 304 D CA -0.276 53.849 54.000 0.208 0.000 0.853 304 D CB 0.823 41.793 40.800 0.285 0.000 1.043 304 D HN 0.350 nan 8.370 nan 0.000 0.500 305 Q N 2.701 122.579 119.800 0.131 0.000 2.300 305 Q HA 0.019 4.361 4.340 0.003 0.000 0.280 305 Q C 1.052 177.106 176.000 0.091 0.000 1.033 305 Q CA -0.118 55.745 55.803 0.101 0.000 0.903 305 Q CB 1.816 30.593 28.738 0.065 0.000 1.195 305 Q HN 0.435 nan 8.270 nan 0.000 0.386 306 V N 2.993 122.954 119.914 0.078 0.000 2.515 306 V HA -0.187 3.935 4.120 0.003 0.000 0.250 306 V C 0.562 176.682 176.094 0.044 0.000 1.058 306 V CA 1.417 63.752 62.300 0.058 0.000 1.064 306 V CB -0.957 30.890 31.823 0.040 0.000 0.675 306 V HN 0.983 nan 8.190 nan 0.000 0.461 307 N N 0.000 118.724 118.700 0.040 0.000 1.763 307 N HA 0.000 4.742 4.740 0.003 0.000 0.220 307 N CA 0.000 53.067 53.050 0.028 0.000 0.885 307 N CB 0.000 38.502 38.487 0.024 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667