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 2ckb_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRCWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTCH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.592 174.900 -0.513 0.000 0.946 1 G CA 0.000 44.955 45.100 -0.242 0.000 0.502 2 P HA 0.222 nan 4.420 nan 0.000 0.269 2 P C -0.583 176.370 177.300 -0.578 0.000 1.211 2 P CA 0.286 63.197 63.100 -0.315 0.000 0.781 2 P CB 0.323 31.930 31.700 -0.154 0.000 0.877 3 H N -1.470 117.599 119.070 -0.002 0.000 3.016 3 H HA 0.541 5.097 4.556 -0.000 0.000 0.362 3 H C -0.395 174.951 175.328 0.030 0.000 1.233 3 H CA -0.549 55.503 56.048 0.006 0.000 1.124 3 H CB 2.008 31.765 29.762 -0.008 0.000 1.850 3 H HN 0.479 nan 8.280 nan 0.000 0.549 4 S N 0.844 116.658 115.700 0.189 0.000 2.697 4 S HA 0.705 5.174 4.470 -0.000 0.000 0.289 4 S C -1.350 173.336 174.600 0.143 0.000 1.149 4 S CA -0.869 57.427 58.200 0.161 0.000 0.850 4 S CB 2.233 65.542 63.200 0.182 0.000 1.151 4 S HN 0.533 nan 8.310 nan 0.000 0.491 5 L N 1.205 122.522 121.223 0.157 0.000 2.564 5 L HA 0.493 4.833 4.340 -0.000 0.000 0.259 5 L C -1.010 175.962 176.870 0.171 0.000 1.101 5 L CA -0.268 54.647 54.840 0.124 0.000 0.900 5 L CB 0.939 43.089 42.059 0.152 0.000 1.110 5 L HN 0.812 nan 8.230 nan 0.000 0.468 6 R N 1.958 122.573 120.500 0.192 0.000 2.720 6 R HA 0.639 4.979 4.340 -0.000 0.000 0.272 6 R C -1.652 174.739 176.300 0.151 0.000 0.991 6 R CA -0.605 55.612 56.100 0.194 0.000 1.010 6 R CB 2.009 32.378 30.300 0.114 0.000 1.141 6 R HN 0.244 nan 8.270 nan 0.000 0.494 7 Y N 0.644 121.077 120.300 0.222 0.000 2.391 7 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 7 Y C -0.909 175.039 175.900 0.079 0.000 0.965 7 Y CA -0.664 57.592 58.100 0.261 0.000 1.067 7 Y CB 1.428 40.056 38.460 0.280 0.000 1.199 7 Y HN 0.392 nan 8.280 nan 0.000 0.450 8 F N 3.210 123.327 119.950 0.278 0.000 2.402 8 F HA 0.634 5.161 4.527 -0.000 0.000 0.355 8 F C -0.507 175.312 175.800 0.032 0.000 1.123 8 F CA -0.999 57.084 58.000 0.138 0.000 1.021 8 F CB 1.142 40.231 39.000 0.148 0.000 1.160 8 F HN 0.049 nan 8.300 nan 0.000 0.451 9 V N 2.033 121.992 119.914 0.075 0.000 2.715 9 V HA 0.775 4.895 4.120 -0.000 0.000 0.310 9 V C -0.334 175.583 176.094 -0.295 0.000 1.054 9 V CA -0.630 61.572 62.300 -0.162 0.000 0.928 9 V CB 2.189 33.906 31.823 -0.177 0.000 1.007 9 V HN 0.744 nan 8.190 nan 0.000 0.437 10 T N 2.527 116.816 114.554 -0.441 0.000 3.295 10 T HA 0.687 5.037 4.350 -0.000 0.000 0.331 10 T C -0.789 173.719 174.700 -0.320 0.000 1.142 10 T CA -0.267 61.634 62.100 -0.332 0.000 1.078 10 T CB 1.618 70.388 68.868 -0.164 0.000 1.150 10 T HN 1.093 nan 8.240 nan 0.000 0.465 11 A N 2.355 125.069 122.820 -0.177 0.000 2.343 11 A HA 0.869 5.189 4.320 -0.000 0.000 0.308 11 A C -0.806 176.820 177.584 0.070 0.000 1.092 11 A CA -0.803 51.267 52.037 0.055 0.000 0.751 11 A CB 1.467 20.602 19.000 0.225 0.000 1.203 11 A HN 0.841 nan 8.150 nan 0.000 0.452 12 V N 3.635 123.598 119.914 0.081 0.000 2.483 12 V HA 0.669 4.789 4.120 -0.000 0.000 0.297 12 V C 0.068 176.213 176.094 0.084 0.000 1.027 12 V CA 0.004 62.354 62.300 0.084 0.000 0.855 12 V CB 1.692 33.542 31.823 0.046 0.000 0.995 12 V HN 1.329 nan 8.190 nan 0.000 0.424 13 S N 6.453 122.212 115.700 0.098 0.000 2.528 13 S HA 0.593 5.063 4.470 -0.000 0.000 0.277 13 S C -0.102 174.513 174.600 0.025 0.000 1.297 13 S CA -0.643 57.594 58.200 0.062 0.000 1.052 13 S CB 0.700 63.937 63.200 0.061 0.000 0.917 13 S HN 0.936 nan 8.310 nan 0.000 0.492 14 R N 1.862 122.370 120.500 0.013 0.000 2.587 14 R HA 0.396 4.736 4.340 -0.000 0.000 0.283 14 R C -2.968 173.326 176.300 -0.010 0.000 1.472 14 R CA -1.916 54.182 56.100 -0.003 0.000 1.578 14 R CB 0.064 30.364 30.300 0.000 0.000 1.130 14 R HN 0.405 nan 8.270 nan 0.000 0.602 15 P HA -0.054 nan 4.420 nan 0.000 0.261 15 P C 0.800 178.089 177.300 -0.018 0.000 1.183 15 P CA 1.440 64.526 63.100 -0.023 0.000 0.761 15 P CB 1.147 32.822 31.700 -0.042 0.000 0.785 16 G N 3.476 112.268 108.800 -0.012 0.000 2.812 16 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.219 16 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.219 16 G C 0.742 175.636 174.900 -0.010 0.000 1.275 16 G CA 0.123 45.217 45.100 -0.011 0.000 0.769 16 G HN 0.485 nan 8.290 nan 0.000 0.527 17 L N 2.315 123.532 121.223 -0.010 0.000 2.693 17 L HA 0.468 4.808 4.340 -0.000 0.000 0.242 17 L C 1.732 178.597 176.870 -0.008 0.000 1.157 17 L CA 0.710 55.544 54.840 -0.010 0.000 0.929 17 L CB -1.057 40.995 42.059 -0.011 0.000 1.103 17 L HN 1.434 nan 8.230 nan 0.000 0.430 18 G N 0.441 109.237 108.800 -0.006 0.000 2.443 18 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.209 18 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.209 18 G C -0.695 174.206 174.900 0.003 0.000 1.176 18 G CA -0.706 44.392 45.100 -0.003 0.000 1.074 18 G HN 0.276 nan 8.290 nan 0.000 0.577 19 E N 2.541 122.745 120.200 0.007 0.000 2.277 19 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 19 E C -2.099 174.519 176.600 0.030 0.000 1.022 19 E CA -1.452 54.959 56.400 0.017 0.000 0.853 19 E CB 1.351 31.060 29.700 0.015 0.000 1.086 19 E HN 0.442 nan 8.360 nan 0.000 0.397 20 P HA -0.118 nan 4.420 nan 0.000 0.266 20 P C -0.646 176.705 177.300 0.086 0.000 1.186 20 P CA 0.252 63.395 63.100 0.071 0.000 0.767 20 P CB 0.567 32.329 31.700 0.103 0.000 0.820 21 R N 2.116 122.657 120.500 0.070 0.000 2.340 21 R HA 0.306 4.646 4.340 -0.000 0.000 0.300 21 R C -1.108 175.265 176.300 0.122 0.000 1.069 21 R CA -0.327 55.808 56.100 0.058 0.000 0.984 21 R CB 0.119 30.422 30.300 0.005 0.000 1.003 21 R HN 0.532 nan 8.270 nan 0.000 0.459 22 Y N 5.866 126.167 120.300 0.001 0.000 2.457 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.343 22 Y C -1.191 174.743 175.900 0.056 0.000 0.994 22 Y CA -0.911 57.216 58.100 0.045 0.000 1.031 22 Y CB 1.597 40.134 38.460 0.127 0.000 1.246 22 Y HN 0.664 nan 8.280 nan 0.000 0.449 23 M N 4.266 123.532 119.600 -0.557 0.000 2.523 23 M HA 0.505 4.985 4.480 -0.000 0.000 0.287 23 M C -2.374 173.699 176.300 -0.378 0.000 1.160 23 M CA -0.778 54.356 55.300 -0.277 0.000 0.902 23 M CB 2.718 35.201 32.600 -0.195 0.000 1.752 23 M HN 0.616 nan 8.290 nan 0.000 0.504 24 E N 1.496 121.611 120.200 -0.141 0.000 2.288 24 E HA 0.828 5.178 4.350 -0.000 0.000 0.268 24 E C -1.480 175.111 176.600 -0.015 0.000 0.885 24 E CA -1.205 55.163 56.400 -0.054 0.000 0.767 24 E CB 3.233 32.967 29.700 0.057 0.000 1.220 24 E HN 0.513 nan 8.360 nan 0.000 0.427 25 V N 0.937 120.883 119.914 0.054 0.000 2.656 25 V HA 0.627 4.747 4.120 -0.000 0.000 0.307 25 V C 0.160 176.189 176.094 -0.108 0.000 1.051 25 V CA -0.702 61.514 62.300 -0.140 0.000 0.893 25 V CB 2.005 33.631 31.823 -0.328 0.000 0.999 25 V HN 0.842 nan 8.190 nan 0.000 0.426 26 G N 2.474 111.060 108.800 -0.357 0.000 2.343 26 G HA2 0.623 4.583 3.960 -0.000 0.000 0.319 26 G HA3 0.623 4.583 3.960 -0.000 0.000 0.319 26 G C -1.666 173.173 174.900 -0.103 0.000 1.126 26 G CA -0.215 44.608 45.100 -0.463 0.000 0.889 26 G HN 0.489 nan 8.290 nan 0.000 0.457 27 Y N 1.665 122.255 120.300 0.483 0.000 2.349 27 Y HA 0.321 4.870 4.550 -0.000 0.000 0.324 27 Y C 0.139 176.127 175.900 0.148 0.000 1.005 27 Y CA -1.128 57.213 58.100 0.403 0.000 1.240 27 Y CB 2.188 40.839 38.460 0.319 0.000 1.117 27 Y HN 0.516 nan 8.280 nan 0.000 0.463 28 V N 1.131 121.079 119.914 0.056 0.000 2.353 28 V HA 0.542 4.662 4.120 -0.000 0.000 0.264 28 V C -0.085 176.071 176.094 0.103 0.000 1.049 28 V CA -0.661 61.566 62.300 -0.120 0.000 0.896 28 V CB 0.172 31.793 31.823 -0.337 0.000 1.025 28 V HN 0.859 nan 8.190 nan 0.000 0.475 29 D N 3.598 124.081 120.400 0.138 0.000 4.380 29 D HA -0.229 4.411 4.640 -0.000 0.000 0.138 29 D C 0.375 176.756 176.300 0.136 0.000 0.807 29 D CA 1.733 55.815 54.000 0.137 0.000 1.062 29 D CB -0.987 39.886 40.800 0.123 0.000 0.585 29 D HN 0.814 nan 8.370 nan 0.000 0.584 30 D N -0.683 119.780 120.400 0.105 0.000 2.535 30 D HA 0.283 4.923 4.640 -0.000 0.000 0.229 30 D C -0.792 175.579 176.300 0.118 0.000 1.238 30 D CA 0.173 54.190 54.000 0.027 0.000 0.824 30 D CB 0.632 41.421 40.800 -0.018 0.000 1.045 30 D HN 0.056 nan 8.370 nan 0.000 0.500 31 T N 0.276 114.995 114.554 0.274 0.000 2.909 31 T HA 0.187 4.537 4.350 -0.000 0.000 0.286 31 T C -0.045 175.017 174.700 0.604 0.000 1.002 31 T CA -0.455 61.877 62.100 0.386 0.000 1.074 31 T CB 1.787 70.885 68.868 0.384 0.000 0.984 31 T HN -0.032 nan 8.240 nan 0.000 0.495 32 E N 1.807 122.329 120.200 0.537 0.000 2.152 32 E HA 0.225 4.575 4.350 -0.000 0.000 0.285 32 E C -0.016 176.749 176.600 0.275 0.000 1.043 32 E CA -0.375 56.256 56.400 0.386 0.000 0.839 32 E CB 0.297 30.132 29.700 0.224 0.000 1.069 32 E HN 0.667 nan 8.360 nan 0.000 0.399 33 F N 4.108 124.036 119.950 -0.036 0.000 2.720 33 F HA 0.267 4.794 4.527 -0.000 0.000 0.301 33 F C -0.380 175.353 175.800 -0.112 0.000 1.103 33 F CA -0.384 57.539 58.000 -0.128 0.000 1.291 33 F CB 0.388 39.298 39.000 -0.151 0.000 1.086 33 F HN 0.059 nan 8.300 nan 0.000 0.592 34 V N -0.128 119.471 119.914 -0.526 0.000 2.971 34 V HA 0.635 4.755 4.120 -0.000 0.000 0.281 34 V C -0.874 175.059 176.094 -0.269 0.000 1.470 34 V CA -1.256 60.829 62.300 -0.358 0.000 0.966 34 V CB 1.146 32.715 31.823 -0.424 0.000 1.156 34 V HN 0.673 nan 8.190 nan 0.000 0.441 35 R N 2.947 123.330 120.500 -0.194 0.000 2.831 35 R HA 0.954 5.294 4.340 -0.000 0.000 0.266 35 R C -2.058 174.023 176.300 -0.365 0.000 1.051 35 R CA -0.802 55.144 56.100 -0.257 0.000 0.943 35 R CB 2.428 32.593 30.300 -0.224 0.000 1.228 35 R HN 1.344 nan 8.270 nan 0.000 0.467 36 F N 0.832 120.441 119.950 -0.568 0.000 2.615 36 F HA 0.479 5.006 4.527 -0.000 0.000 0.312 36 F C -2.038 173.577 175.800 -0.309 0.000 1.119 36 F CA -0.652 57.014 58.000 -0.557 0.000 0.979 36 F CB 2.460 40.892 39.000 -0.946 0.000 1.266 36 F HN 0.679 nan 8.300 nan 0.000 0.444 37 D N 2.872 122.732 120.400 -0.900 0.000 2.646 37 D HA 0.268 4.908 4.640 -0.000 0.000 0.245 37 D C 0.228 176.056 176.300 -0.785 0.000 1.099 37 D CA -0.111 53.502 54.000 -0.644 0.000 0.849 37 D CB 2.583 43.161 40.800 -0.370 0.000 1.448 37 D HN 0.648 nan 8.370 nan 0.000 0.489 38 S N 2.267 117.708 115.700 -0.432 0.000 2.371 38 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 38 S C 0.913 175.391 174.600 -0.202 0.000 1.029 38 S CA 0.719 58.765 58.200 -0.256 0.000 0.978 38 S CB -0.026 63.164 63.200 -0.016 0.000 0.833 38 S HN 0.457 nan 8.310 nan 0.000 0.466 39 D N 2.652 122.951 120.400 -0.169 0.000 2.348 39 D HA 0.421 5.061 4.640 -0.000 0.000 0.248 39 D C 0.521 176.732 176.300 -0.148 0.000 1.142 39 D CA 0.277 54.200 54.000 -0.128 0.000 0.904 39 D CB -0.443 40.297 40.800 -0.100 0.000 0.901 39 D HN 0.554 nan 8.370 nan 0.000 0.523 40 A N 0.366 123.060 122.820 -0.209 0.000 2.386 40 A HA 0.093 4.413 4.320 -0.000 0.000 0.248 40 A C 1.365 178.866 177.584 -0.139 0.000 1.082 40 A CA -0.308 51.611 52.037 -0.196 0.000 0.789 40 A CB 0.595 19.431 19.000 -0.273 0.000 1.025 40 A HN 0.087 nan 8.150 nan 0.000 0.490 41 E N 0.927 121.059 120.200 -0.113 0.000 2.012 41 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 41 E C 0.695 177.249 176.600 -0.077 0.000 1.007 41 E CA 1.429 57.779 56.400 -0.084 0.000 0.816 41 E CB -0.005 29.651 29.700 -0.074 0.000 0.762 41 E HN 0.782 nan 8.360 nan 0.000 0.451 42 N N 1.353 120.004 118.700 -0.082 0.000 2.816 42 N HA 0.156 4.895 4.740 -0.000 0.000 0.236 42 N C -2.732 172.735 175.510 -0.071 0.000 1.076 42 N CA -1.841 51.172 53.050 -0.061 0.000 0.902 42 N CB 0.813 39.269 38.487 -0.052 0.000 1.149 42 N HN -0.199 nan 8.380 nan 0.000 0.506 43 P HA -0.054 nan 4.420 nan 0.000 0.258 43 P C -0.937 176.403 177.300 0.067 0.000 1.172 43 P CA 0.622 63.664 63.100 -0.097 0.000 0.762 43 P CB 0.302 31.970 31.700 -0.054 0.000 0.764 44 R N 2.985 123.544 120.500 0.100 0.000 2.728 44 R HA 0.215 4.555 4.340 -0.000 0.000 0.259 44 R C -1.360 175.098 176.300 0.264 0.000 1.057 44 R CA -0.748 55.485 56.100 0.222 0.000 0.908 44 R CB 0.588 30.933 30.300 0.076 0.000 1.259 44 R HN 0.194 nan 8.270 nan 0.000 0.472 45 Y N 2.098 122.552 120.300 0.257 0.000 2.620 45 Y HA 0.048 4.598 4.550 -0.000 0.000 0.330 45 Y C -0.061 175.867 175.900 0.046 0.000 1.186 45 Y CA 1.170 59.388 58.100 0.197 0.000 1.467 45 Y CB 0.830 39.358 38.460 0.114 0.000 1.262 45 Y HN 0.452 nan 8.280 nan 0.000 0.550 46 E N 6.147 126.356 120.200 0.015 0.000 2.187 46 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 46 E C -2.731 173.795 176.600 -0.123 0.000 0.896 46 E CA -2.498 53.804 56.400 -0.164 0.000 0.766 46 E CB 1.036 30.623 29.700 -0.188 0.000 1.142 46 E HN 0.268 nan 8.360 nan 0.000 0.408 47 P HA 0.039 nan 4.420 nan 0.000 0.269 47 P C -0.393 176.831 177.300 -0.126 0.000 1.252 47 P CA -0.263 62.777 63.100 -0.101 0.000 0.780 47 P CB 0.499 32.064 31.700 -0.226 0.000 0.829 48 R N 2.360 122.795 120.500 -0.108 0.000 2.893 48 R HA 0.578 4.918 4.340 -0.000 0.000 0.317 48 R C 0.232 176.467 176.300 -0.109 0.000 1.239 48 R CA -0.456 55.584 56.100 -0.101 0.000 1.128 48 R CB -0.130 30.122 30.300 -0.079 0.000 1.377 48 R HN 0.488 nan 8.270 nan 0.000 0.583 49 A N -0.183 122.515 122.820 -0.204 0.000 2.582 49 A HA 0.377 4.697 4.320 -0.000 0.000 0.297 49 A C 0.465 177.867 177.584 -0.302 0.000 1.059 49 A CA -0.737 51.121 52.037 -0.298 0.000 0.705 49 A CB 1.286 19.885 19.000 -0.669 0.000 1.279 49 A HN 0.105 nan 8.150 nan 0.000 0.404 50 R N 1.519 121.968 120.500 -0.085 0.000 2.097 50 R HA -0.154 4.185 4.340 -0.000 0.000 0.236 50 R C 2.070 178.424 176.300 0.091 0.000 1.135 50 R CA 3.204 59.328 56.100 0.039 0.000 0.934 50 R CB -0.439 29.945 30.300 0.141 0.000 0.846 50 R HN 1.000 nan 8.270 nan 0.000 0.431 51 W N -0.594 120.801 121.300 0.158 0.000 2.321 51 W HA -0.229 4.430 4.660 -0.000 0.000 0.285 51 W C 1.064 177.723 176.519 0.235 0.000 1.213 51 W CA 0.602 58.051 57.345 0.173 0.000 1.205 51 W CB -0.966 28.587 29.460 0.155 0.000 1.134 51 W HN 0.093 nan 8.180 nan 0.000 0.549 52 M N 1.329 120.829 119.600 -0.166 0.000 2.706 52 M HA -0.106 4.374 4.480 -0.000 0.000 0.251 52 M C 1.636 178.161 176.300 0.375 0.000 1.070 52 M CA 1.156 56.496 55.300 0.067 0.000 1.073 52 M CB -0.854 31.706 32.600 -0.067 0.000 1.449 52 M HN 0.216 nan 8.290 nan 0.000 0.531 53 E N 0.367 120.740 120.200 0.287 0.000 2.150 53 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 53 E C 1.482 178.279 176.600 0.329 0.000 0.985 53 E CA 0.810 57.391 56.400 0.302 0.000 0.814 53 E CB 0.065 29.886 29.700 0.202 0.000 0.752 53 E HN 0.637 nan 8.360 nan 0.000 0.466 54 Q N 0.503 120.489 119.800 0.310 0.000 2.515 54 Q HA -0.019 4.321 4.340 -0.000 0.000 0.212 54 Q C -0.003 176.135 176.000 0.229 0.000 0.970 54 Q CA 0.440 56.395 55.803 0.254 0.000 0.941 54 Q CB 0.184 29.069 28.738 0.244 0.000 0.998 54 Q HN 0.072 nan 8.270 nan 0.000 0.518 55 E N 1.134 121.496 120.200 0.270 0.000 2.200 55 E HA 0.247 4.597 4.350 -0.000 0.000 0.283 55 E C 0.044 176.727 176.600 0.138 0.000 1.015 55 E CA -0.179 56.292 56.400 0.117 0.000 0.819 55 E CB 1.323 31.010 29.700 -0.022 0.000 1.081 55 E HN 0.210 nan 8.360 nan 0.000 0.397 56 G N 3.820 112.669 108.800 0.082 0.000 2.614 56 G HA2 0.048 4.008 3.960 -0.000 0.000 0.239 56 G HA3 0.048 4.008 3.960 -0.000 0.000 0.239 56 G C -1.320 173.661 174.900 0.135 0.000 1.240 56 G CA -0.827 44.354 45.100 0.136 0.000 0.842 56 G HN 0.337 nan 8.290 nan 0.000 0.584 57 P HA -0.141 nan 4.420 nan 0.000 0.219 57 P C 1.238 178.688 177.300 0.250 0.000 1.146 57 P CA 1.192 64.550 63.100 0.430 0.000 0.808 57 P CB 0.338 32.200 31.700 0.270 0.000 0.779 58 E N -1.149 119.137 120.200 0.142 0.000 2.051 58 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 58 E C 2.105 178.738 176.600 0.055 0.000 0.991 58 E CA 0.835 57.294 56.400 0.097 0.000 0.799 58 E CB -0.517 29.238 29.700 0.091 0.000 0.748 58 E HN 0.093 nan 8.360 nan 0.000 0.449 59 Y N 0.258 120.454 120.300 -0.173 0.000 2.081 59 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 59 Y C 1.618 177.315 175.900 -0.339 0.000 1.163 59 Y CA 1.938 59.831 58.100 -0.345 0.000 1.135 59 Y CB -1.019 37.076 38.460 -0.609 0.000 0.970 59 Y HN 0.154 nan 8.280 nan 0.000 0.498 60 W N 0.474 121.683 121.300 -0.152 0.000 2.289 60 W HA -0.246 4.414 4.660 -0.000 0.000 0.328 60 W C 2.623 179.051 176.519 -0.151 0.000 1.241 60 W CA 1.335 58.547 57.345 -0.221 0.000 1.221 60 W CB -1.121 28.311 29.460 -0.047 0.000 1.175 60 W HN 0.082 nan 8.180 nan 0.000 0.457 61 E N 0.951 121.264 120.200 0.188 0.000 2.095 61 E HA -0.319 4.031 4.350 -0.000 0.000 0.212 61 E C 2.032 178.642 176.600 0.017 0.000 1.044 61 E CA 2.277 58.738 56.400 0.103 0.000 0.857 61 E CB -0.574 29.184 29.700 0.096 0.000 0.764 61 E HN 0.118 nan 8.360 nan 0.000 0.462 62 R N -0.169 120.314 120.500 -0.029 0.000 2.148 62 R HA -0.205 4.135 4.340 -0.000 0.000 0.230 62 R C 2.333 178.542 176.300 -0.152 0.000 1.120 62 R CA 2.170 58.228 56.100 -0.069 0.000 0.902 62 R CB -0.411 29.863 30.300 -0.043 0.000 0.839 62 R HN 0.281 nan 8.270 nan 0.000 0.431 63 E N -0.221 119.787 120.200 -0.319 0.000 2.160 63 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 63 E C 1.964 178.407 176.600 -0.260 0.000 0.991 63 E CA 1.798 57.903 56.400 -0.492 0.000 0.810 63 E CB -0.359 28.714 29.700 -1.046 0.000 0.742 63 E HN 0.516 nan 8.360 nan 0.000 0.466 64 T N 2.189 116.709 114.554 -0.057 0.000 2.597 64 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 64 T C 1.839 176.539 174.700 0.000 0.000 1.053 64 T CA 1.497 63.667 62.100 0.116 0.000 1.165 64 T CB -0.230 68.721 68.868 0.138 0.000 0.863 64 T HN 0.120 nan 8.240 nan 0.000 0.427 65 Q N 1.148 120.932 119.800 -0.027 0.000 1.948 65 Q HA -0.100 4.240 4.340 -0.000 0.000 0.205 65 Q C 2.420 178.364 176.000 -0.093 0.000 0.992 65 Q CA 1.492 57.268 55.803 -0.044 0.000 0.849 65 Q CB -0.664 28.052 28.738 -0.038 0.000 0.918 65 Q HN 0.500 nan 8.270 nan 0.000 0.421 66 K N 0.133 120.459 120.400 -0.123 0.000 2.163 66 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 66 K C 1.967 178.474 176.600 -0.155 0.000 1.048 66 K CA 1.537 57.736 56.287 -0.148 0.000 0.928 66 K CB -0.135 32.247 32.500 -0.197 0.000 0.716 66 K HN 0.244 nan 8.250 nan 0.000 0.459 67 A N 1.465 124.171 122.820 -0.189 0.000 1.835 67 A HA -0.200 4.119 4.320 -0.000 0.000 0.215 67 A C 1.828 179.237 177.584 -0.292 0.000 1.199 67 A CA 1.860 53.715 52.037 -0.303 0.000 0.615 67 A CB -0.466 18.061 19.000 -0.788 0.000 0.838 67 A HN 0.288 nan 8.150 nan 0.000 0.444 68 K N -0.537 119.727 120.400 -0.227 0.000 2.173 68 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 68 K C 2.017 178.548 176.600 -0.115 0.000 1.046 68 K CA 1.213 57.460 56.287 -0.066 0.000 0.929 68 K CB -0.584 31.924 32.500 0.014 0.000 0.720 68 K HN 0.512 nan 8.250 nan 0.000 0.453 69 G N 2.108 110.833 108.800 -0.125 0.000 2.524 69 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.215 69 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.215 69 G C 1.172 175.966 174.900 -0.177 0.000 1.239 69 G CA 1.018 46.040 45.100 -0.130 0.000 0.798 69 G HN 0.240 nan 8.290 nan 0.000 0.557 70 N N 0.647 119.247 118.700 -0.166 0.000 2.247 70 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 70 N C 1.822 177.067 175.510 -0.441 0.000 1.009 70 N CA 1.325 54.284 53.050 -0.150 0.000 0.872 70 N CB -0.275 38.274 38.487 0.103 0.000 0.980 70 N HN 0.711 nan 8.380 nan 0.000 0.436 71 E N 0.844 120.684 120.200 -0.599 0.000 2.007 71 E HA -0.273 4.077 4.350 -0.000 0.000 0.203 71 E C 1.765 178.094 176.600 -0.452 0.000 1.020 71 E CA 1.399 57.282 56.400 -0.862 0.000 0.845 71 E CB -0.191 29.343 29.700 -0.277 0.000 0.779 71 E HN 0.349 nan 8.360 nan 0.000 0.466 72 Q N -0.132 119.529 119.800 -0.232 0.000 2.437 72 Q HA -0.102 4.238 4.340 -0.000 0.000 0.210 72 Q C 1.962 177.870 176.000 -0.153 0.000 0.972 72 Q CA 0.979 56.697 55.803 -0.141 0.000 0.903 72 Q CB -0.053 28.627 28.738 -0.098 0.000 0.967 72 Q HN 0.203 nan 8.270 nan 0.000 0.486 73 S N -0.850 114.723 115.700 -0.211 0.000 2.355 73 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 73 S C 1.293 175.730 174.600 -0.272 0.000 1.031 73 S CA 0.974 59.018 58.200 -0.259 0.000 0.993 73 S CB -0.177 62.832 63.200 -0.319 0.000 0.859 73 S HN 0.526 nan 8.310 nan 0.000 0.453 74 F N 1.985 121.866 119.950 -0.114 0.000 2.259 74 F HA 0.189 4.716 4.527 -0.000 0.000 0.298 74 F C 2.414 178.206 175.800 -0.013 0.000 1.088 74 F CA 0.708 58.711 58.000 0.005 0.000 1.358 74 F CB -0.350 38.753 39.000 0.172 0.000 1.040 74 F HN 0.093 nan 8.300 nan 0.000 0.505 75 R N -0.024 120.536 120.500 0.100 0.000 2.140 75 R HA -0.219 4.121 4.340 -0.000 0.000 0.250 75 R C 2.046 178.360 176.300 0.023 0.000 1.150 75 R CA 1.910 58.045 56.100 0.058 0.000 0.966 75 R CB -1.162 29.137 30.300 -0.001 0.000 0.869 75 R HN 0.208 nan 8.270 nan 0.000 0.445 76 V N 1.382 121.276 119.914 -0.033 0.000 2.223 76 V HA -0.278 3.842 4.120 -0.000 0.000 0.244 76 V C 1.532 177.578 176.094 -0.079 0.000 1.045 76 V CA 2.316 64.570 62.300 -0.077 0.000 1.000 76 V CB -0.786 30.957 31.823 -0.133 0.000 0.635 76 V HN 0.279 nan 8.190 nan 0.000 0.445 77 D N 0.515 120.871 120.400 -0.074 0.000 2.303 77 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 77 D C 2.053 178.302 176.300 -0.084 0.000 1.011 77 D CA 2.225 56.185 54.000 -0.066 0.000 0.860 77 D CB -0.562 40.327 40.800 0.149 0.000 0.961 77 D HN 0.317 nan 8.370 nan 0.000 0.453 78 L N 0.128 121.369 121.223 0.030 0.000 2.011 78 L HA -0.339 4.001 4.340 -0.000 0.000 0.225 78 L C 2.622 179.488 176.870 -0.007 0.000 1.084 78 L CA 1.874 56.740 54.840 0.043 0.000 0.791 78 L CB -0.487 41.638 42.059 0.110 0.000 0.898 78 L HN 0.120 nan 8.230 nan 0.000 0.440 79 R N -0.768 119.717 120.500 -0.024 0.000 2.103 79 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 79 R C 2.191 178.426 176.300 -0.108 0.000 1.132 79 R CA 2.141 58.219 56.100 -0.038 0.000 0.925 79 R CB -1.182 29.091 30.300 -0.044 0.000 0.842 79 R HN 0.408 nan 8.270 nan 0.000 0.430 80 T N 2.117 116.545 114.554 -0.210 0.000 2.649 80 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 80 T C 1.981 176.295 174.700 -0.644 0.000 1.036 80 T CA 1.726 63.563 62.100 -0.438 0.000 1.157 80 T CB -0.430 68.134 68.868 -0.507 0.000 0.861 80 T HN 0.120 nan 8.240 nan 0.000 0.445 81 L N 0.161 121.095 121.223 -0.482 0.000 2.012 81 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 81 L C 2.574 179.431 176.870 -0.023 0.000 1.073 81 L CA 1.191 55.780 54.840 -0.417 0.000 0.748 81 L CB -0.779 40.898 42.059 -0.637 0.000 0.891 81 L HN 0.201 nan 8.230 nan 0.000 0.431 82 L N -0.367 120.900 121.223 0.074 0.000 2.013 82 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 82 L C 2.689 179.674 176.870 0.191 0.000 1.073 82 L CA 1.699 56.676 54.840 0.229 0.000 0.753 82 L CB -1.265 40.892 42.059 0.164 0.000 0.890 82 L HN 0.358 nan 8.230 nan 0.000 0.432 83 G N -1.421 107.432 108.800 0.089 0.000 2.421 83 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 83 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 83 G C 1.362 176.397 174.900 0.225 0.000 1.171 83 G CA 0.490 45.667 45.100 0.130 0.000 0.775 83 G HN 0.218 nan 8.290 nan 0.000 0.543 84 Y N -0.193 120.080 120.300 -0.045 0.000 2.256 84 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 84 Y C 2.299 178.086 175.900 -0.189 0.000 1.155 84 Y CA 0.238 58.242 58.100 -0.160 0.000 1.203 84 Y CB -0.683 37.590 38.460 -0.310 0.000 0.980 84 Y HN 0.302 nan 8.280 nan 0.000 0.530 85 Y N -0.052 120.417 120.300 0.281 0.000 2.482 85 Y HA 0.062 4.612 4.550 -0.000 0.000 0.270 85 Y C 0.799 176.798 175.900 0.165 0.000 1.152 85 Y CA -0.003 58.229 58.100 0.221 0.000 1.292 85 Y CB -0.239 38.372 38.460 0.252 0.000 1.070 85 Y HN 0.224 nan 8.280 nan 0.000 0.528 86 N N -0.499 118.362 118.700 0.268 0.000 2.925 86 N HA -0.208 4.532 4.740 -0.000 0.000 0.244 86 N C -0.636 174.982 175.510 0.180 0.000 1.000 86 N CA 0.529 53.692 53.050 0.187 0.000 0.895 86 N CB -1.444 37.136 38.487 0.157 0.000 1.119 86 N HN 0.449 nan 8.380 nan 0.000 0.569 87 Q N 1.030 120.966 119.800 0.227 0.000 2.274 87 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 87 Q C 0.122 176.213 176.000 0.152 0.000 0.927 87 Q CA -0.117 55.801 55.803 0.193 0.000 0.939 87 Q CB 1.873 30.764 28.738 0.254 0.000 1.201 87 Q HN 0.143 nan 8.270 nan 0.000 0.426 88 S N 1.817 117.579 115.700 0.102 0.000 2.596 88 S HA 0.072 4.542 4.470 -0.000 0.000 0.260 88 S C 0.108 174.737 174.600 0.047 0.000 1.336 88 S CA -0.464 57.778 58.200 0.069 0.000 0.993 88 S CB 0.593 63.823 63.200 0.049 0.000 0.923 88 S HN 0.551 nan 8.310 nan 0.000 0.567 89 K N 0.387 120.803 120.400 0.026 0.000 2.344 89 K HA 0.415 4.735 4.320 -0.000 0.000 0.260 89 K C 1.084 177.670 176.600 -0.024 0.000 0.988 89 K CA 1.116 57.401 56.287 -0.003 0.000 0.909 89 K CB -0.186 32.314 32.500 -0.000 0.000 0.968 89 K HN 0.756 nan 8.250 nan 0.000 0.505 90 G N 1.193 109.958 108.800 -0.059 0.000 3.151 90 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.197 90 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.197 90 G C 0.316 175.150 174.900 -0.109 0.000 1.682 90 G CA -0.249 44.814 45.100 -0.061 0.000 1.205 90 G HN 0.962 nan 8.290 nan 0.000 0.510 91 G N 1.483 110.182 108.800 -0.168 0.000 2.346 91 G HA2 0.477 4.437 3.960 -0.000 0.000 0.275 91 G HA3 0.477 4.437 3.960 -0.000 0.000 0.275 91 G C 0.476 175.095 174.900 -0.468 0.000 1.190 91 G CA 1.403 46.359 45.100 -0.240 0.000 1.015 91 G HN 1.364 nan 8.290 nan 0.000 0.441 92 S N 2.901 118.483 115.700 -0.197 0.000 2.544 92 S HA 0.110 4.580 4.470 -0.000 0.000 0.290 92 S C 0.272 174.869 174.600 -0.005 0.000 1.276 92 S CA -0.079 58.052 58.200 -0.114 0.000 1.075 92 S CB -0.079 63.108 63.200 -0.023 0.000 0.849 92 S HN 0.659 nan 8.310 nan 0.000 0.494 93 H N 1.778 120.877 119.070 0.048 0.000 2.771 93 H HA 0.515 5.071 4.556 -0.000 0.000 0.367 93 H C -0.534 174.843 175.328 0.082 0.000 1.172 93 H CA -1.223 54.855 56.048 0.051 0.000 1.186 93 H CB 2.059 31.909 29.762 0.147 0.000 1.790 93 H HN 0.509 nan 8.280 nan 0.000 0.556 94 T N 2.168 116.843 114.554 0.202 0.000 2.847 94 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 94 T C -0.437 174.379 174.700 0.193 0.000 0.998 94 T CA -0.515 61.668 62.100 0.138 0.000 0.967 94 T CB 0.626 69.523 68.868 0.049 0.000 0.954 94 T HN 0.285 nan 8.240 nan 0.000 0.441 95 I N 3.440 124.112 120.570 0.171 0.000 2.392 95 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 95 I C -0.464 175.614 176.117 -0.065 0.000 0.985 95 I CA -0.481 60.902 61.300 0.137 0.000 1.221 95 I CB 1.251 39.323 38.000 0.119 0.000 1.366 95 I HN 0.620 nan 8.210 nan 0.000 0.467 96 Q N 6.058 125.815 119.800 -0.073 0.000 2.416 96 Q HA 0.709 5.049 4.340 -0.000 0.000 0.281 96 Q C -1.605 174.270 176.000 -0.210 0.000 1.067 96 Q CA -0.843 54.873 55.803 -0.146 0.000 0.809 96 Q CB 3.025 31.745 28.738 -0.029 0.000 1.418 96 Q HN 0.470 nan 8.270 nan 0.000 0.411 97 V N -2.046 117.731 119.914 -0.227 0.000 3.120 97 V HA 0.716 4.836 4.120 -0.000 0.000 0.303 97 V C -1.309 174.697 176.094 -0.145 0.000 1.238 97 V CA -0.829 61.321 62.300 -0.249 0.000 1.008 97 V CB 2.099 33.647 31.823 -0.458 0.000 1.064 97 V HN 0.813 nan 8.190 nan 0.000 0.434 98 I N 2.359 122.845 120.570 -0.140 0.000 2.478 98 I HA 0.641 4.811 4.170 -0.000 0.000 0.287 98 I C -0.389 175.714 176.117 -0.022 0.000 1.042 98 I CA -0.224 60.929 61.300 -0.245 0.000 1.067 98 I CB 2.015 39.736 38.000 -0.465 0.000 1.233 98 I HN 0.892 nan 8.210 nan 0.000 0.431 99 S N 4.165 119.935 115.700 0.118 0.000 2.513 99 S HA 0.980 5.450 4.470 -0.000 0.000 0.299 99 S C -0.443 174.380 174.600 0.371 0.000 1.087 99 S CA -0.228 58.169 58.200 0.327 0.000 1.012 99 S CB 1.966 65.427 63.200 0.434 0.000 1.044 99 S HN 0.962 nan 8.310 nan 0.000 0.485 100 G N 0.934 110.021 108.800 0.478 0.000 2.320 100 G HA2 0.511 4.471 3.960 -0.000 0.000 0.296 100 G HA3 0.511 4.471 3.960 -0.000 0.000 0.296 100 G C -0.829 174.259 174.900 0.314 0.000 1.306 100 G CA 0.032 45.409 45.100 0.462 0.000 0.836 100 G HN 1.736 nan 8.290 nan 0.000 0.517 101 C N -1.873 117.541 119.300 0.190 0.000 3.323 101 C HA 0.940 5.400 4.460 -0.000 0.000 0.324 101 C C -0.957 174.031 174.990 -0.003 0.000 1.428 101 C CA -0.911 58.073 59.018 -0.056 0.000 1.368 101 C CB 1.559 29.268 27.740 -0.052 0.000 1.731 101 C HN 1.026 nan 8.230 nan 0.000 0.455 102 E N 0.820 120.976 120.200 -0.072 0.000 2.361 102 E HA 0.490 4.840 4.350 -0.000 0.000 0.270 102 E C -0.926 175.665 176.600 -0.016 0.000 0.911 102 E CA -0.250 56.144 56.400 -0.009 0.000 0.818 102 E CB 2.154 31.838 29.700 -0.025 0.000 1.332 102 E HN 0.962 nan 8.360 nan 0.000 0.402 103 V N 0.494 120.424 119.914 0.026 0.000 2.617 103 V HA 0.951 5.071 4.120 -0.000 0.000 0.298 103 V C 0.174 176.290 176.094 0.037 0.000 1.048 103 V CA -0.221 62.094 62.300 0.024 0.000 0.964 103 V CB 1.693 33.538 31.823 0.036 0.000 1.004 103 V HN 0.611 nan 8.190 nan 0.000 0.466 104 G N 2.066 110.874 108.800 0.013 0.000 3.164 104 G HA2 0.534 4.494 3.960 -0.000 0.000 0.312 104 G HA3 0.534 4.494 3.960 -0.000 0.000 0.312 104 G C 0.245 175.148 174.900 0.005 0.000 1.530 104 G CA 0.375 45.473 45.100 -0.003 0.000 1.079 104 G HN 1.497 nan 8.290 nan 0.000 0.527 105 S N 1.839 117.566 115.700 0.045 0.000 1.728 105 S HA -0.346 4.124 4.470 -0.000 0.000 0.226 105 S C 1.727 176.335 174.600 0.014 0.000 0.868 105 S CA 2.370 60.591 58.200 0.034 0.000 1.531 105 S CB -1.002 62.199 63.200 0.001 0.000 2.005 105 S HN 0.827 nan 8.310 nan 0.000 0.534 106 D N 1.972 122.372 120.400 -0.001 0.000 2.317 106 D HA 0.341 4.981 4.640 -0.000 0.000 0.211 106 D C 1.541 177.835 176.300 -0.010 0.000 0.966 106 D CA 1.601 55.595 54.000 -0.009 0.000 0.876 106 D CB -0.858 39.933 40.800 -0.015 0.000 0.927 106 D HN 1.271 nan 8.370 nan 0.000 0.519 107 G N 0.320 109.119 108.800 -0.002 0.000 2.217 107 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.246 107 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.246 107 G C 0.441 175.334 174.900 -0.013 0.000 0.990 107 G CA 0.047 45.143 45.100 -0.006 0.000 0.627 107 G HN 0.582 nan 8.290 nan 0.000 0.522 108 R N 0.062 120.552 120.500 -0.017 0.000 2.758 108 R HA 0.321 4.661 4.340 -0.000 0.000 0.263 108 R C 0.320 176.603 176.300 -0.028 0.000 1.010 108 R CA -0.162 55.924 56.100 -0.023 0.000 1.114 108 R CB 0.097 30.382 30.300 -0.025 0.000 0.985 108 R HN 0.395 nan 8.270 nan 0.000 0.439 109 L N 5.291 126.492 121.223 -0.036 0.000 2.283 109 L HA 0.142 4.482 4.340 -0.000 0.000 0.287 109 L C 0.223 177.055 176.870 -0.065 0.000 1.073 109 L CA 0.299 55.109 54.840 -0.051 0.000 0.822 109 L CB 0.944 42.969 42.059 -0.058 0.000 1.186 109 L HN 0.739 nan 8.230 nan 0.000 0.436 110 L N 3.812 124.993 121.223 -0.069 0.000 2.023 110 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 110 L C 1.008 177.806 176.870 -0.120 0.000 1.073 110 L CA 1.054 55.848 54.840 -0.077 0.000 0.745 110 L CB -0.278 41.745 42.059 -0.061 0.000 0.900 110 L HN 0.661 nan 8.230 nan 0.000 0.435 111 R N -0.966 119.422 120.500 -0.188 0.000 2.604 111 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 111 R C -1.301 174.686 176.300 -0.521 0.000 1.052 111 R CA -0.314 55.593 56.100 -0.322 0.000 0.902 111 R CB 1.737 31.826 30.300 -0.352 0.000 1.233 111 R HN 0.044 nan 8.270 nan 0.000 0.455 112 G N 3.003 111.520 108.800 -0.472 0.000 2.590 112 G HA2 0.598 4.558 3.960 -0.000 0.000 0.310 112 G HA3 0.598 4.558 3.960 -0.000 0.000 0.310 112 G C -1.826 172.873 174.900 -0.335 0.000 1.347 112 G CA -0.369 44.486 45.100 -0.409 0.000 0.963 112 G HN 0.405 nan 8.290 nan 0.000 0.494 113 Y N -0.693 119.627 120.300 0.033 0.000 2.534 113 Y HA 0.750 5.300 4.550 -0.000 0.000 0.345 113 Y C -0.486 175.475 175.900 0.103 0.000 1.031 113 Y CA -2.459 55.666 58.100 0.042 0.000 1.022 113 Y CB 1.672 40.148 38.460 0.028 0.000 1.292 113 Y HN 0.418 nan 8.280 nan 0.000 0.459 114 Q N 2.570 122.567 119.800 0.329 0.000 2.309 114 Q HA 0.325 4.665 4.340 -0.000 0.000 0.254 114 Q C -1.803 174.392 176.000 0.325 0.000 0.938 114 Q CA -0.550 55.461 55.803 0.348 0.000 0.789 114 Q CB 2.371 31.361 28.738 0.420 0.000 1.313 114 Q HN 0.982 nan 8.270 nan 0.000 0.438 115 Q N 2.314 122.272 119.800 0.263 0.000 2.321 115 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 115 Q C -1.261 174.883 176.000 0.241 0.000 1.032 115 Q CA -0.911 55.045 55.803 0.255 0.000 0.784 115 Q CB 1.656 30.468 28.738 0.124 0.000 1.264 115 Q HN 0.402 nan 8.270 nan 0.000 0.448 116 Y N 1.077 121.494 120.300 0.195 0.000 2.341 116 Y HA 0.539 5.088 4.550 -0.000 0.000 0.340 116 Y C -0.113 175.955 175.900 0.280 0.000 0.997 116 Y CA -0.535 57.724 58.100 0.265 0.000 1.149 116 Y CB 1.890 40.562 38.460 0.352 0.000 1.171 116 Y HN 0.784 nan 8.280 nan 0.000 0.494 117 A N 4.428 127.387 122.820 0.232 0.000 2.287 117 A HA 0.532 4.852 4.320 -0.000 0.000 0.317 117 A C -1.941 175.818 177.584 0.292 0.000 1.220 117 A CA -0.585 51.591 52.037 0.232 0.000 0.835 117 A CB 0.290 19.362 19.000 0.119 0.000 1.180 117 A HN 0.586 nan 8.150 nan 0.000 0.500 118 Y N 2.125 122.518 120.300 0.154 0.000 2.328 118 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 118 Y C 0.131 176.032 175.900 0.002 0.000 0.966 118 Y CA -0.956 57.193 58.100 0.081 0.000 1.136 118 Y CB 0.870 39.400 38.460 0.117 0.000 1.170 118 Y HN 0.924 nan 8.280 nan 0.000 0.470 119 D N 4.233 124.445 120.400 -0.313 0.000 2.955 119 D HA -0.209 4.431 4.640 -0.000 0.000 0.226 119 D C 1.208 177.388 176.300 -0.199 0.000 1.178 119 D CA 2.129 55.882 54.000 -0.412 0.000 0.808 119 D CB -1.111 39.175 40.800 -0.856 0.000 1.099 119 D HN 1.177 nan 8.370 nan 0.000 0.421 120 G N -2.124 106.632 108.800 -0.073 0.000 2.176 120 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.232 120 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.232 120 G C 0.343 175.242 174.900 -0.003 0.000 0.986 120 G CA 0.130 45.213 45.100 -0.030 0.000 0.643 120 G HN 0.596 nan 8.290 nan 0.000 0.522 121 C N 1.804 121.111 119.300 0.013 0.000 2.364 121 C HA 0.540 5.000 4.460 -0.000 0.000 0.324 121 C C -0.078 174.997 174.990 0.142 0.000 1.234 121 C CA -1.071 57.979 59.018 0.053 0.000 1.417 121 C CB 0.752 28.501 27.740 0.015 0.000 2.101 121 C HN 0.476 nan 8.230 nan 0.000 0.466 122 D N 2.513 122.993 120.400 0.133 0.000 3.264 122 D HA -0.125 4.515 4.640 -0.000 0.000 0.213 122 D C 0.109 176.555 176.300 0.243 0.000 1.112 122 D CA 0.904 55.006 54.000 0.170 0.000 0.777 122 D CB 0.206 41.070 40.800 0.107 0.000 1.156 122 D HN 0.659 nan 8.370 nan 0.000 0.556 123 Y N 3.515 123.942 120.300 0.212 0.000 2.217 123 Y HA 0.367 4.917 4.550 -0.000 0.000 0.286 123 Y C 0.698 176.701 175.900 0.171 0.000 1.117 123 Y CA 0.536 58.782 58.100 0.245 0.000 1.113 123 Y CB 0.400 39.053 38.460 0.322 0.000 1.053 123 Y HN 0.481 nan 8.280 nan 0.000 0.501 124 I N -0.601 120.052 120.570 0.140 0.000 3.181 124 I HA 0.615 4.785 4.170 -0.000 0.000 0.311 124 I C -1.872 174.329 176.117 0.141 0.000 1.287 124 I CA -0.948 60.337 61.300 -0.024 0.000 0.958 124 I CB 2.161 40.036 38.000 -0.208 0.000 1.294 124 I HN 0.187 nan 8.210 nan 0.000 0.467 125 A N 3.252 126.145 122.820 0.122 0.000 2.590 125 A HA 0.533 4.853 4.320 -0.000 0.000 0.294 125 A C -2.184 175.456 177.584 0.092 0.000 1.046 125 A CA -0.514 51.627 52.037 0.172 0.000 0.684 125 A CB 1.219 20.302 19.000 0.140 0.000 1.279 125 A HN 0.617 nan 8.150 nan 0.000 0.415 126 L N 2.438 123.638 121.223 -0.038 0.000 2.315 126 L HA 0.306 4.646 4.340 -0.000 0.000 0.283 126 L C 0.476 177.211 176.870 -0.226 0.000 1.089 126 L CA 0.002 54.592 54.840 -0.418 0.000 0.833 126 L CB -0.298 41.428 42.059 -0.554 0.000 1.170 126 L HN 0.701 nan 8.230 nan 0.000 0.442 127 N N 3.938 122.487 118.700 -0.252 0.000 2.231 127 N HA -0.038 4.702 4.740 -0.000 0.000 0.223 127 N C 0.573 176.004 175.510 -0.132 0.000 1.329 127 N CA -0.221 52.742 53.050 -0.145 0.000 0.889 127 N CB 0.485 38.890 38.487 -0.136 0.000 1.125 127 N HN 0.652 nan 8.380 nan 0.000 0.447 128 E N 1.153 121.301 120.200 -0.087 0.000 2.097 128 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 128 E C 1.229 177.770 176.600 -0.098 0.000 1.000 128 E CA 1.957 58.308 56.400 -0.082 0.000 0.804 128 E CB -0.372 29.293 29.700 -0.057 0.000 0.740 128 E HN 0.657 nan 8.360 nan 0.000 0.454 129 D N 0.440 120.781 120.400 -0.098 0.000 2.149 129 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 129 D C 1.008 177.242 176.300 -0.111 0.000 0.990 129 D CA 0.859 54.803 54.000 -0.093 0.000 0.839 129 D CB -0.189 40.561 40.800 -0.084 0.000 0.948 129 D HN 0.153 nan 8.370 nan 0.000 0.460 130 L N -1.763 119.363 121.223 -0.161 0.000 4.263 130 L HA -0.212 4.128 4.340 -0.000 0.000 0.393 130 L C 0.728 177.478 176.870 -0.200 0.000 1.123 130 L CA 0.398 55.127 54.840 -0.185 0.000 0.981 130 L CB -1.450 40.544 42.059 -0.109 0.000 2.145 130 L HN 0.149 nan 8.230 nan 0.000 0.656 131 K N -1.467 118.793 120.400 -0.233 0.000 2.550 131 K HA 0.237 4.557 4.320 -0.000 0.000 0.205 131 K C 0.776 177.223 176.600 -0.255 0.000 1.429 131 K CA 0.929 57.108 56.287 -0.180 0.000 0.997 131 K CB 1.035 33.484 32.500 -0.085 0.000 1.328 131 K HN 0.324 nan 8.250 nan 0.000 0.546 132 T N -0.521 113.834 114.554 -0.333 0.000 2.870 132 T HA 0.492 4.842 4.350 -0.000 0.000 0.277 132 T C -0.987 173.335 174.700 -0.629 0.000 1.000 132 T CA -0.682 61.239 62.100 -0.298 0.000 0.982 132 T CB 0.913 69.718 68.868 -0.105 0.000 1.249 132 T HN 0.063 nan 8.240 nan 0.000 0.589 133 W N -0.227 121.019 121.300 -0.090 0.000 3.033 133 W HA 0.592 5.251 4.660 -0.000 0.000 0.336 133 W C -0.813 175.626 176.519 -0.133 0.000 1.173 133 W CA -0.697 56.562 57.345 -0.143 0.000 1.185 133 W CB 1.620 30.943 29.460 -0.228 0.000 1.425 133 W HN 0.507 nan 8.180 nan 0.000 0.536 134 T N 1.928 116.528 114.554 0.076 0.000 2.841 134 T HA 0.811 5.161 4.350 -0.000 0.000 0.285 134 T C -0.730 173.953 174.700 -0.028 0.000 0.991 134 T CA -0.550 61.555 62.100 0.008 0.000 0.966 134 T CB 1.374 70.240 68.868 -0.003 0.000 0.962 134 T HN 0.570 nan 8.240 nan 0.000 0.438 135 A N 1.974 124.749 122.820 -0.075 0.000 2.498 135 A HA 0.978 5.298 4.320 -0.000 0.000 0.298 135 A C -0.492 177.024 177.584 -0.113 0.000 1.075 135 A CA -0.883 51.061 52.037 -0.155 0.000 0.714 135 A CB 1.400 20.236 19.000 -0.273 0.000 1.299 135 A HN 1.061 nan 8.150 nan 0.000 0.407 136 A N 0.838 123.588 122.820 -0.116 0.000 2.261 136 A HA 0.825 5.145 4.320 -0.000 0.000 0.323 136 A C -0.221 177.352 177.584 -0.019 0.000 1.107 136 A CA 0.287 52.303 52.037 -0.036 0.000 0.883 136 A CB -0.074 18.934 19.000 0.013 0.000 1.251 136 A HN 2.423 nan 8.150 nan 0.000 0.502 137 D N -1.444 118.980 120.400 0.041 0.000 10.832 137 D HA -0.242 4.398 4.640 -0.000 0.000 0.342 137 D C 0.233 176.557 176.300 0.041 0.000 3.077 137 D CA 1.135 55.187 54.000 0.086 0.000 2.665 137 D CB -1.020 39.911 40.800 0.219 0.000 1.151 137 D HN 0.559 nan 8.370 nan 0.000 0.920 138 M N 1.431 121.056 119.600 0.043 0.000 2.331 138 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 138 M C 2.263 178.542 176.300 -0.035 0.000 1.072 138 M CA 2.179 57.483 55.300 0.007 0.000 1.065 138 M CB -0.509 32.100 32.600 0.015 0.000 1.392 138 M HN 0.620 nan 8.290 nan 0.000 0.427 139 A N 0.617 123.418 122.820 -0.031 0.000 1.835 139 A HA 0.161 4.481 4.320 -0.000 0.000 0.213 139 A C 2.390 179.941 177.584 -0.055 0.000 1.210 139 A CA 1.317 53.280 52.037 -0.124 0.000 0.605 139 A CB -1.085 17.766 19.000 -0.250 0.000 0.860 139 A HN 0.456 nan 8.150 nan 0.000 0.447 140 A N -0.571 122.235 122.820 -0.023 0.000 2.204 140 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 140 A C 2.034 179.513 177.584 -0.176 0.000 1.165 140 A CA 1.430 53.306 52.037 -0.270 0.000 0.671 140 A CB -0.697 17.786 19.000 -0.863 0.000 0.792 140 A HN 0.499 nan 8.150 nan 0.000 0.473 141 L N -0.855 120.303 121.223 -0.108 0.000 2.005 141 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 141 L C 2.401 179.256 176.870 -0.025 0.000 1.072 141 L CA 1.533 56.320 54.840 -0.088 0.000 0.744 141 L CB -0.428 41.621 42.059 -0.017 0.000 0.895 141 L HN 0.410 nan 8.230 nan 0.000 0.433 142 I N -0.695 119.864 120.570 -0.018 0.000 2.185 142 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 142 I C 2.397 178.573 176.117 0.098 0.000 1.088 142 I CA 1.696 62.993 61.300 -0.005 0.000 1.347 142 I CB -0.747 37.036 38.000 -0.362 0.000 1.041 142 I HN 0.291 nan 8.210 nan 0.000 0.415 143 T N 0.407 115.052 114.554 0.153 0.000 2.777 143 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 143 T C 1.883 176.652 174.700 0.114 0.000 1.040 143 T CA 1.434 63.693 62.100 0.266 0.000 1.141 143 T CB -0.165 68.962 68.868 0.432 0.000 0.868 143 T HN 0.344 nan 8.240 nan 0.000 0.444 144 K N 0.530 120.853 120.400 -0.128 0.000 1.978 144 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 144 K C 2.080 178.586 176.600 -0.157 0.000 1.049 144 K CA 1.887 57.996 56.287 -0.297 0.000 0.939 144 K CB -0.353 31.963 32.500 -0.307 0.000 0.721 144 K HN 0.471 nan 8.250 nan 0.000 0.441 145 H N 0.211 119.277 119.070 -0.008 0.000 2.407 145 H HA -0.183 4.373 4.556 -0.000 0.000 0.293 145 H C 2.071 177.410 175.328 0.019 0.000 1.122 145 H CA 2.169 58.225 56.048 0.013 0.000 1.232 145 H CB 0.062 29.825 29.762 0.001 0.000 1.361 145 H HN 0.264 nan 8.280 nan 0.000 0.498 146 K N -0.161 120.322 120.400 0.139 0.000 1.965 146 K HA -0.173 4.147 4.320 -0.000 0.000 0.214 146 K C 1.898 178.520 176.600 0.036 0.000 1.042 146 K CA 1.575 57.906 56.287 0.073 0.000 0.950 146 K CB -0.353 32.185 32.500 0.063 0.000 0.733 146 K HN 0.289 nan 8.250 nan 0.000 0.441 147 W N 2.316 123.419 121.300 -0.328 0.000 2.341 147 W HA -0.197 4.463 4.660 -0.000 0.000 0.283 147 W C 2.063 178.459 176.519 -0.205 0.000 1.215 147 W CA 1.554 58.638 57.345 -0.435 0.000 1.211 147 W CB -0.514 28.300 29.460 -1.077 0.000 1.131 147 W HN 0.417 nan 8.180 nan 0.000 0.552 148 E N -0.226 120.026 120.200 0.087 0.000 2.051 148 E HA -0.169 4.181 4.350 -0.000 0.000 0.189 148 E C 1.509 178.203 176.600 0.156 0.000 0.979 148 E CA 0.815 57.345 56.400 0.217 0.000 0.803 148 E CB -1.085 28.751 29.700 0.227 0.000 0.761 148 E HN 0.274 nan 8.360 nan 0.000 0.451 149 Q N 0.243 120.110 119.800 0.112 0.000 2.476 149 Q HA 0.101 4.441 4.340 -0.000 0.000 0.215 149 Q C 0.535 176.566 176.000 0.052 0.000 0.966 149 Q CA 0.420 56.271 55.803 0.081 0.000 0.976 149 Q CB 0.192 28.971 28.738 0.068 0.000 0.988 149 Q HN 0.430 nan 8.270 nan 0.000 0.526 150 A N -2.091 120.766 122.820 0.061 0.000 2.701 150 A HA 0.462 4.782 4.320 -0.000 0.000 0.241 150 A C 1.179 178.800 177.584 0.063 0.000 1.231 150 A CA 0.380 52.435 52.037 0.030 0.000 1.003 150 A CB 0.522 19.504 19.000 -0.030 0.000 1.281 150 A HN 0.360 nan 8.150 nan 0.000 0.600 151 G N 0.172 109.042 108.800 0.117 0.000 2.241 151 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.244 151 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.244 151 G C 0.928 175.957 174.900 0.215 0.000 0.998 151 G CA 1.284 46.470 45.100 0.142 0.000 0.621 151 G HN 0.468 nan 8.290 nan 0.000 0.519 152 E N 1.130 121.477 120.200 0.245 0.000 2.246 152 E HA -0.297 4.053 4.350 -0.000 0.000 0.232 152 E C 2.776 179.696 176.600 0.533 0.000 1.087 152 E CA 3.468 60.098 56.400 0.383 0.000 0.964 152 E CB -1.115 28.865 29.700 0.467 0.000 0.827 152 E HN 1.440 nan 8.360 nan 0.000 0.476 153 A N 0.485 123.700 122.820 0.658 0.000 1.896 153 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 153 A C 2.107 179.813 177.584 0.204 0.000 1.206 153 A CA 2.627 54.893 52.037 0.382 0.000 0.647 153 A CB -0.915 18.228 19.000 0.238 0.000 0.828 153 A HN 0.530 nan 8.150 nan 0.000 0.455 154 E N -1.063 119.248 120.200 0.186 0.000 2.012 154 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 154 E C 2.356 179.043 176.600 0.145 0.000 1.007 154 E CA 1.226 57.704 56.400 0.130 0.000 0.816 154 E CB -0.316 29.450 29.700 0.111 0.000 0.762 154 E HN 0.566 nan 8.360 nan 0.000 0.451 155 R N 0.838 121.435 120.500 0.162 0.000 2.117 155 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 155 R C 2.438 178.859 176.300 0.202 0.000 1.143 155 R CA 1.010 57.203 56.100 0.155 0.000 0.968 155 R CB -0.287 30.091 30.300 0.131 0.000 0.863 155 R HN 0.242 nan 8.270 nan 0.000 0.444 156 L N 0.156 121.534 121.223 0.257 0.000 2.027 156 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 156 L C 2.648 179.676 176.870 0.264 0.000 1.074 156 L CA 1.403 56.432 54.840 0.314 0.000 0.745 156 L CB -0.264 42.023 42.059 0.381 0.000 0.898 156 L HN 0.157 nan 8.230 nan 0.000 0.433 157 R N -0.164 120.439 120.500 0.173 0.000 2.139 157 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 157 R C 2.124 178.496 176.300 0.120 0.000 1.145 157 R CA 1.574 57.738 56.100 0.106 0.000 0.976 157 R CB -0.283 30.051 30.300 0.056 0.000 0.866 157 R HN 0.516 nan 8.270 nan 0.000 0.449 158 A N -0.325 122.586 122.820 0.151 0.000 1.898 158 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 158 A C 1.950 179.658 177.584 0.206 0.000 1.181 158 A CA 1.234 53.359 52.037 0.146 0.000 0.620 158 A CB -0.874 18.207 19.000 0.136 0.000 0.819 158 A HN 0.576 nan 8.150 nan 0.000 0.442 159 Y N 1.148 121.517 120.300 0.116 0.000 2.053 159 Y HA -0.252 4.298 4.550 -0.000 0.000 0.277 159 Y C 1.940 177.930 175.900 0.150 0.000 1.159 159 Y CA 1.943 60.130 58.100 0.145 0.000 1.125 159 Y CB -0.738 37.820 38.460 0.163 0.000 0.969 159 Y HN 0.239 nan 8.280 nan 0.000 0.492 160 L N -0.083 121.159 121.223 0.032 0.000 1.989 160 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 160 L C 2.436 179.265 176.870 -0.067 0.000 1.071 160 L CA 2.100 56.876 54.840 -0.107 0.000 0.749 160 L CB -0.801 41.256 42.059 -0.003 0.000 0.890 160 L HN 0.193 nan 8.230 nan 0.000 0.431 161 E N -0.284 119.913 120.200 -0.006 0.000 2.208 161 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 161 E C 1.985 178.587 176.600 0.003 0.000 0.988 161 E CA 0.884 57.280 56.400 -0.007 0.000 0.828 161 E CB 0.030 29.732 29.700 0.005 0.000 0.763 161 E HN 0.608 nan 8.360 nan 0.000 0.478 162 G N -0.133 108.686 108.800 0.032 0.000 2.894 162 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.202 162 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.202 162 G C 1.509 176.452 174.900 0.070 0.000 1.130 162 G CA 0.254 45.380 45.100 0.043 0.000 0.820 162 G HN 0.066 nan 8.290 nan 0.000 0.647 163 T N 0.630 115.274 114.554 0.151 0.000 2.612 163 T HA -0.181 4.169 4.350 -0.000 0.000 0.259 163 T C 2.290 177.137 174.700 0.244 0.000 1.065 163 T CA 1.512 63.786 62.100 0.290 0.000 1.167 163 T CB -0.800 68.411 68.868 0.571 0.000 0.863 163 T HN 0.295 nan 8.240 nan 0.000 0.407 164 C N 1.699 120.954 119.300 -0.076 0.000 2.398 164 C HA -0.086 4.374 4.460 -0.000 0.000 0.279 164 C C 2.731 177.772 174.990 0.086 0.000 1.250 164 C CA 0.796 59.787 59.018 -0.044 0.000 1.786 164 C CB -1.404 26.150 27.740 -0.309 0.000 2.018 164 C HN 0.387 nan 8.230 nan 0.000 0.494 165 V N 0.488 120.418 119.914 0.028 0.000 2.255 165 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 165 V C 2.577 178.672 176.094 0.001 0.000 1.038 165 V CA 2.154 64.463 62.300 0.016 0.000 1.008 165 V CB -1.000 30.815 31.823 -0.013 0.000 0.645 165 V HN 0.593 nan 8.190 nan 0.000 0.449 166 E N -0.917 119.264 120.200 -0.032 0.000 2.171 166 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 166 E C 2.027 178.484 176.600 -0.240 0.000 0.997 166 E CA 2.147 58.455 56.400 -0.154 0.000 0.810 166 E CB -0.158 29.412 29.700 -0.216 0.000 0.738 166 E HN 0.732 nan 8.360 nan 0.000 0.467 167 W N 0.252 121.466 121.300 -0.144 0.000 2.444 167 W HA -0.079 4.581 4.660 -0.000 0.000 0.308 167 W C 2.336 178.639 176.519 -0.359 0.000 1.183 167 W CA 0.341 57.498 57.345 -0.314 0.000 1.340 167 W CB -0.620 28.713 29.460 -0.212 0.000 1.138 167 W HN 0.158 nan 8.180 nan 0.000 0.510 168 L N 1.776 123.083 121.223 0.140 0.000 2.064 168 L HA -0.271 4.069 4.340 -0.000 0.000 0.216 168 L C 2.377 179.255 176.870 0.014 0.000 1.077 168 L CA 2.349 57.276 54.840 0.146 0.000 0.766 168 L CB -1.250 40.877 42.059 0.112 0.000 0.890 168 L HN 0.076 nan 8.230 nan 0.000 0.435 169 R N -0.304 120.161 120.500 -0.058 0.000 2.109 169 R HA -0.237 4.103 4.340 -0.000 0.000 0.227 169 R C 2.544 178.764 176.300 -0.134 0.000 1.132 169 R CA 1.938 57.972 56.100 -0.110 0.000 0.907 169 R CB -0.628 29.599 30.300 -0.122 0.000 0.825 169 R HN 0.426 nan 8.270 nan 0.000 0.432 170 R N -0.898 119.485 120.500 -0.195 0.000 2.159 170 R HA -0.275 4.065 4.340 -0.000 0.000 0.252 170 R C 2.178 178.430 176.300 -0.081 0.000 1.144 170 R CA 2.433 58.412 56.100 -0.200 0.000 0.961 170 R CB -0.689 29.408 30.300 -0.339 0.000 0.877 170 R HN 0.397 nan 8.270 nan 0.000 0.444 171 Y N 0.617 120.955 120.300 0.063 0.000 2.081 171 Y HA -0.234 4.316 4.550 -0.000 0.000 0.280 171 Y C 2.286 178.042 175.900 -0.239 0.000 1.163 171 Y CA 1.547 59.678 58.100 0.052 0.000 1.135 171 Y CB -0.759 37.719 38.460 0.029 0.000 0.970 171 Y HN 0.086 nan 8.280 nan 0.000 0.498 172 L N 0.007 121.169 121.223 -0.100 0.000 2.079 172 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 172 L C 2.518 179.242 176.870 -0.243 0.000 1.081 172 L CA 1.852 56.536 54.840 -0.260 0.000 0.752 172 L CB -0.616 41.275 42.059 -0.281 0.000 0.896 172 L HN 0.186 nan 8.230 nan 0.000 0.433 173 K N 1.166 121.471 120.400 -0.158 0.000 2.089 173 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 173 K C 1.471 178.002 176.600 -0.116 0.000 1.048 173 K CA 2.430 58.644 56.287 -0.123 0.000 0.926 173 K CB -0.099 32.347 32.500 -0.091 0.000 0.714 173 K HN 0.565 nan 8.250 nan 0.000 0.448 174 N N -1.669 116.966 118.700 -0.108 0.000 2.322 174 N HA 0.072 4.812 4.740 -0.000 0.000 0.181 174 N C 1.649 176.980 175.510 -0.299 0.000 1.088 174 N CA 0.417 53.431 53.050 -0.059 0.000 0.885 174 N CB 0.318 38.906 38.487 0.168 0.000 1.013 174 N HN 0.193 nan 8.380 nan 0.000 0.472 175 G N 0.896 109.204 108.800 -0.819 0.000 2.683 175 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.213 175 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.213 175 G C 0.946 175.398 174.900 -0.746 0.000 1.142 175 G CA 0.328 44.461 45.100 -1.612 0.000 0.793 175 G HN 0.366 nan 8.290 nan 0.000 0.534 176 N N 2.742 121.177 118.700 -0.442 0.000 1.408 176 N HA -0.399 4.341 4.740 -0.000 0.000 0.122 176 N C 2.116 177.532 175.510 -0.158 0.000 0.474 176 N CA 2.648 55.552 53.050 -0.243 0.000 0.807 176 N CB -1.305 37.086 38.487 -0.161 0.000 0.807 176 N HN 0.434 nan 8.380 nan 0.000 1.338 177 A N -0.611 122.156 122.820 -0.088 0.000 1.887 177 A HA -0.341 3.978 4.320 -0.000 0.000 0.225 177 A C 2.445 180.044 177.584 0.026 0.000 1.464 177 A CA 4.038 56.068 52.037 -0.011 0.000 0.717 177 A CB -2.035 16.978 19.000 0.022 0.000 0.848 177 A HN 0.734 nan 8.150 nan 0.000 0.477 178 T N -0.267 114.308 114.554 0.034 0.000 2.721 178 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 178 T C 1.706 176.498 174.700 0.153 0.000 1.038 178 T CA 1.829 64.022 62.100 0.156 0.000 1.145 178 T CB -0.343 68.674 68.868 0.248 0.000 0.858 178 T HN 0.362 nan 8.240 nan 0.000 0.459 179 L N -0.469 120.744 121.223 -0.017 0.000 2.354 179 L HA 0.233 4.573 4.340 -0.000 0.000 0.212 179 L C 2.083 178.914 176.870 -0.066 0.000 1.091 179 L CA 0.464 55.285 54.840 -0.030 0.000 0.828 179 L CB -0.065 41.923 42.059 -0.118 0.000 0.973 179 L HN 0.181 nan 8.230 nan 0.000 0.461 180 L N 0.322 121.510 121.223 -0.058 0.000 2.567 180 L HA 0.100 4.440 4.340 -0.000 0.000 0.225 180 L C 1.281 178.133 176.870 -0.030 0.000 1.119 180 L CA 0.140 54.951 54.840 -0.049 0.000 0.871 180 L CB -0.436 41.597 42.059 -0.043 0.000 1.036 180 L HN 0.381 nan 8.230 nan 0.000 0.459 181 R N 1.141 121.652 120.500 0.018 0.000 2.738 181 R HA 0.214 4.554 4.340 -0.000 0.000 0.268 181 R C -0.254 176.092 176.300 0.078 0.000 1.062 181 R CA 0.129 56.284 56.100 0.092 0.000 1.158 181 R CB 0.384 30.808 30.300 0.208 0.000 1.046 181 R HN 0.026 nan 8.270 nan 0.000 0.493 182 T N -1.428 113.212 114.554 0.143 0.000 2.901 182 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 182 T C -1.137 173.720 174.700 0.262 0.000 1.084 182 T CA -1.074 61.122 62.100 0.160 0.000 1.008 182 T CB 2.055 70.957 68.868 0.058 0.000 1.170 182 T HN 0.599 nan 8.240 nan 0.000 0.509 183 D N 1.127 121.727 120.400 0.334 0.000 2.763 183 D HA 0.322 4.962 4.640 -0.000 0.000 0.235 183 D C -0.815 175.713 176.300 0.379 0.000 1.334 183 D CA -0.432 53.760 54.000 0.319 0.000 0.950 183 D CB 2.274 43.269 40.800 0.324 0.000 1.433 183 D HN 0.560 nan 8.370 nan 0.000 0.580 184 S N 3.320 119.192 115.700 0.287 0.000 2.488 184 S HA 0.271 4.741 4.470 -0.000 0.000 0.278 184 S C -2.034 172.746 174.600 0.299 0.000 1.259 184 S CA -0.898 57.480 58.200 0.297 0.000 1.061 184 S CB 0.662 63.975 63.200 0.187 0.000 0.910 184 S HN 0.312 nan 8.310 nan 0.000 0.491 185 P HA 0.094 nan 4.420 nan 0.000 0.267 185 P C -0.739 176.677 177.300 0.195 0.000 1.201 185 P CA -0.116 63.123 63.100 0.231 0.000 0.775 185 P CB 0.486 32.102 31.700 -0.139 0.000 0.854 186 K N 1.130 121.672 120.400 0.237 0.000 2.394 186 K HA 0.644 4.964 4.320 -0.000 0.000 0.260 186 K C -0.383 176.384 176.600 0.278 0.000 0.967 186 K CA -0.573 55.843 56.287 0.215 0.000 0.855 186 K CB 1.734 34.350 32.500 0.193 0.000 1.101 186 K HN 0.515 nan 8.250 nan 0.000 0.433 187 A N 2.817 125.787 122.820 0.251 0.000 2.309 187 A HA 0.795 5.114 4.320 -0.000 0.000 0.317 187 A C -0.912 176.917 177.584 0.409 0.000 1.134 187 A CA -0.412 51.802 52.037 0.294 0.000 0.866 187 A CB 0.850 19.933 19.000 0.138 0.000 1.329 187 A HN 0.944 nan 8.150 nan 0.000 0.477 188 H N -2.902 116.309 119.070 0.236 0.000 2.894 188 H HA 0.582 5.138 4.556 -0.000 0.000 0.282 188 H C -2.024 173.510 175.328 0.343 0.000 1.448 188 H CA -0.601 55.581 56.048 0.224 0.000 1.158 188 H CB 0.056 29.911 29.762 0.155 0.000 1.818 188 H HN 0.707 nan 8.280 nan 0.000 0.493 189 V N 0.582 120.704 119.914 0.347 0.000 3.074 189 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 189 V C 0.010 176.345 176.094 0.400 0.000 1.117 189 V CA -0.314 62.215 62.300 0.383 0.000 1.014 189 V CB 1.814 33.927 31.823 0.484 0.000 1.057 189 V HN 1.129 nan 8.190 nan 0.000 0.438 190 T N -1.440 113.305 114.554 0.318 0.000 2.893 190 T HA 0.492 4.841 4.350 -0.000 0.000 0.293 190 T C -0.981 173.669 174.700 -0.084 0.000 1.027 190 T CA -0.511 61.686 62.100 0.160 0.000 0.988 190 T CB 1.689 70.673 68.868 0.194 0.000 1.043 190 T HN 0.787 nan 8.240 nan 0.000 0.461 191 H N 1.736 120.606 119.070 -0.334 0.000 2.581 191 H HA 0.303 4.859 4.556 -0.000 0.000 0.308 191 H C -1.007 174.001 175.328 -0.533 0.000 1.040 191 H CA -0.371 55.362 56.048 -0.525 0.000 1.231 191 H CB 0.453 29.839 29.762 -0.626 0.000 1.396 191 H HN 0.747 nan 8.280 nan 0.000 0.467 192 H N 2.494 121.290 119.070 -0.456 0.000 2.673 192 H HA 0.168 4.724 4.556 -0.000 0.000 0.293 192 H C 0.167 175.288 175.328 -0.346 0.000 1.065 192 H CA -0.412 55.458 56.048 -0.296 0.000 1.236 192 H CB 0.865 30.478 29.762 -0.248 0.000 1.389 192 H HN 0.525 nan 8.280 nan 0.000 0.481 193 S N 3.248 118.862 115.700 -0.144 0.000 2.554 193 S HA 0.051 4.521 4.470 -0.000 0.000 0.290 193 S C 0.441 174.979 174.600 -0.104 0.000 1.309 193 S CA 0.159 58.290 58.200 -0.114 0.000 1.047 193 S CB 0.487 63.672 63.200 -0.025 0.000 0.828 193 S HN 0.652 nan 8.310 nan 0.000 0.509 194 R N 1.499 121.934 120.500 -0.108 0.000 2.634 194 R HA 0.307 4.647 4.340 -0.000 0.000 0.263 194 R C -3.142 173.112 176.300 -0.077 0.000 1.060 194 R CA -1.694 54.349 56.100 -0.097 0.000 0.898 194 R CB 1.286 31.506 30.300 -0.134 0.000 1.253 194 R HN 0.354 nan 8.270 nan 0.000 0.461 195 P HA 0.036 nan 4.420 nan 0.000 0.265 195 P C -1.012 176.257 177.300 -0.053 0.000 1.193 195 P CA 0.657 63.728 63.100 -0.048 0.000 0.765 195 P CB 0.602 32.278 31.700 -0.040 0.000 0.823 196 E N 0.578 120.752 120.200 -0.043 0.000 3.125 196 E HA -0.135 4.215 4.350 -0.000 0.000 0.321 196 E C -0.723 175.850 176.600 -0.046 0.000 0.895 196 E CA 0.370 56.745 56.400 -0.042 0.000 1.078 196 E CB -2.086 27.586 29.700 -0.046 0.000 1.515 196 E HN 0.588 nan 8.360 nan 0.000 0.398 197 D N -0.320 120.055 120.400 -0.042 0.000 2.708 197 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 197 D C -0.483 175.779 176.300 -0.063 0.000 1.146 197 D CA 1.901 55.877 54.000 -0.039 0.000 0.662 197 D CB -0.507 40.278 40.800 -0.024 0.000 1.059 197 D HN 0.383 nan 8.370 nan 0.000 0.428 198 K N -0.668 119.675 120.400 -0.096 0.000 2.395 198 K HA 0.823 5.143 4.320 -0.000 0.000 0.247 198 K C -0.760 175.709 176.600 -0.218 0.000 0.973 198 K CA -1.147 55.050 56.287 -0.149 0.000 0.828 198 K CB 3.283 35.696 32.500 -0.144 0.000 1.272 198 K HN -0.004 nan 8.250 nan 0.000 0.439 199 V N -0.732 118.982 119.914 -0.332 0.000 3.049 199 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 199 V C -1.386 174.390 176.094 -0.530 0.000 1.148 199 V CA -0.396 61.602 62.300 -0.504 0.000 0.990 199 V CB 2.352 33.608 31.823 -0.944 0.000 1.039 199 V HN 0.807 nan 8.190 nan 0.000 0.430 200 T N 6.304 120.573 114.554 -0.475 0.000 2.744 200 T HA 0.577 4.927 4.350 -0.000 0.000 0.291 200 T C -0.261 174.164 174.700 -0.457 0.000 0.957 200 T CA -0.151 61.696 62.100 -0.422 0.000 1.002 200 T CB 0.623 69.312 68.868 -0.299 0.000 0.919 200 T HN 0.621 nan 8.240 nan 0.000 0.468 201 L N 3.938 124.800 121.223 -0.602 0.000 2.265 201 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 201 L C 0.551 177.118 176.870 -0.506 0.000 1.033 201 L CA -0.594 53.881 54.840 -0.608 0.000 0.814 201 L CB 1.019 42.516 42.059 -0.936 0.000 1.203 201 L HN 0.440 nan 8.230 nan 0.000 0.423 202 R N 2.934 123.354 120.500 -0.133 0.000 2.387 202 R HA 0.389 4.729 4.340 -0.000 0.000 0.314 202 R C -1.258 175.163 176.300 0.202 0.000 0.958 202 R CA -0.482 55.565 56.100 -0.089 0.000 0.846 202 R CB 1.638 31.686 30.300 -0.421 0.000 1.147 202 R HN 0.606 nan 8.270 nan 0.000 0.447 203 C N 6.435 125.949 119.300 0.357 0.000 2.265 203 C HA 0.436 4.896 4.460 -0.000 0.000 0.332 203 C C -0.724 174.234 174.990 -0.053 0.000 1.248 203 C CA -0.633 58.471 59.018 0.145 0.000 1.727 203 C CB -0.678 26.932 27.740 -0.217 0.000 2.348 203 C HN 0.821 nan 8.230 nan 0.000 0.519 204 W N 4.141 125.405 121.300 -0.060 0.000 2.376 204 W HA 0.594 5.254 4.660 -0.000 0.000 0.322 204 W C 0.101 176.632 176.519 0.019 0.000 1.160 204 W CA -0.198 57.127 57.345 -0.032 0.000 1.218 204 W CB 1.148 30.342 29.460 -0.443 0.000 1.205 204 W HN 0.848 nan 8.180 nan 0.000 0.559 205 A N 4.213 127.237 122.820 0.339 0.000 2.408 205 A HA 0.911 5.231 4.320 -0.000 0.000 0.295 205 A C -1.598 176.244 177.584 0.429 0.000 1.040 205 A CA -0.705 51.452 52.037 0.200 0.000 0.707 205 A CB 0.767 19.692 19.000 -0.124 0.000 1.235 205 A HN 0.890 nan 8.150 nan 0.000 0.418 206 L N -0.910 120.622 121.223 0.515 0.000 2.700 206 L HA 0.863 5.203 4.340 -0.000 0.000 0.255 206 L C 0.362 177.506 176.870 0.457 0.000 0.933 206 L CA 0.082 55.296 54.840 0.623 0.000 0.920 206 L CB 1.341 43.682 42.059 0.469 0.000 1.472 206 L HN 2.070 nan 8.230 nan 0.000 0.426 207 G N 0.673 109.662 108.800 0.314 0.000 2.179 207 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 207 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 207 G C -0.188 174.854 174.900 0.236 0.000 0.990 207 G CA 0.101 45.313 45.100 0.186 0.000 0.646 207 G HN 1.355 nan 8.290 nan 0.000 0.517 208 F N 0.267 120.307 119.950 0.151 0.000 2.375 208 F HA 0.844 5.371 4.527 -0.000 0.000 0.333 208 F C 0.863 176.845 175.800 0.303 0.000 1.104 208 F CA -2.221 55.882 58.000 0.171 0.000 1.149 208 F CB 0.434 39.392 39.000 -0.069 0.000 1.190 208 F HN 0.010 nan 8.300 nan 0.000 0.533 209 Y N 1.990 122.510 120.300 0.367 0.000 3.341 209 Y HA 0.372 4.922 4.550 -0.000 0.000 0.398 209 Y C -1.970 174.100 175.900 0.285 0.000 0.968 209 Y CA -1.463 56.790 58.100 0.255 0.000 1.602 209 Y CB -1.017 37.572 38.460 0.215 0.000 1.423 209 Y HN 0.398 nan 8.280 nan 0.000 0.631 210 P HA -0.172 nan 4.420 nan 0.000 0.252 210 P C -0.508 176.883 177.300 0.152 0.000 1.084 210 P CA 1.563 64.710 63.100 0.078 0.000 0.762 210 P CB -0.226 31.501 31.700 0.044 0.000 0.657 211 A N 2.794 125.483 122.820 -0.218 0.000 2.216 211 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 211 A C 0.875 178.377 177.584 -0.138 0.000 1.160 211 A CA 0.930 52.641 52.037 -0.543 0.000 0.725 211 A CB -0.457 17.923 19.000 -1.032 0.000 0.784 211 A HN 0.509 nan 8.150 nan 0.000 0.472 212 D N -0.817 119.594 120.400 0.017 0.000 2.210 212 D HA 0.628 5.268 4.640 -0.000 0.000 0.249 212 D C -0.569 175.804 176.300 0.122 0.000 1.078 212 D CA 0.073 54.100 54.000 0.046 0.000 0.875 212 D CB 0.601 41.419 40.800 0.031 0.000 1.175 212 D HN 0.206 nan 8.370 nan 0.000 0.440 213 I N 1.248 121.836 120.570 0.029 0.000 3.021 213 I HA 0.338 4.508 4.170 -0.000 0.000 0.305 213 I C -1.286 174.803 176.117 -0.047 0.000 1.434 213 I CA -0.427 60.855 61.300 -0.030 0.000 0.969 213 I CB 2.329 40.120 38.000 -0.347 0.000 1.328 213 I HN 0.356 nan 8.210 nan 0.000 0.486 214 T N 4.928 119.449 114.554 -0.056 0.000 2.893 214 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 214 T C -0.947 173.622 174.700 -0.220 0.000 1.027 214 T CA -0.606 61.449 62.100 -0.075 0.000 0.988 214 T CB 1.872 70.764 68.868 0.042 0.000 1.043 214 T HN 0.282 nan 8.240 nan 0.000 0.461 215 L N 2.535 123.631 121.223 -0.212 0.000 2.388 215 L HA 0.835 5.175 4.340 -0.000 0.000 0.264 215 L C -0.289 176.424 176.870 -0.260 0.000 0.998 215 L CA -0.872 53.791 54.840 -0.295 0.000 0.817 215 L CB 2.575 44.496 42.059 -0.230 0.000 1.338 215 L HN 0.940 nan 8.230 nan 0.000 0.414 216 T N -2.674 111.661 114.554 -0.365 0.000 2.923 216 T HA 0.501 4.851 4.350 -0.000 0.000 0.311 216 T C -1.493 172.984 174.700 -0.371 0.000 1.183 216 T CA -0.759 61.199 62.100 -0.236 0.000 1.020 216 T CB 1.428 70.212 68.868 -0.140 0.000 1.165 216 T HN 0.433 nan 8.240 nan 0.000 0.482 217 W N 0.813 122.075 121.300 -0.064 0.000 2.573 217 W HA 0.678 5.338 4.660 -0.000 0.000 0.326 217 W C 0.147 176.657 176.519 -0.016 0.000 1.049 217 W CA -0.458 56.860 57.345 -0.046 0.000 1.220 217 W CB 2.120 31.582 29.460 0.005 0.000 1.373 217 W HN 0.702 nan 8.180 nan 0.000 0.507 218 Q N 1.711 121.676 119.800 0.275 0.000 2.451 218 Q HA 0.575 4.915 4.340 -0.000 0.000 0.281 218 Q C -1.548 174.511 176.000 0.098 0.000 1.099 218 Q CA -1.232 54.656 55.803 0.143 0.000 0.806 218 Q CB 2.618 31.366 28.738 0.017 0.000 1.419 218 Q HN 0.384 nan 8.270 nan 0.000 0.427 219 L N 2.950 124.137 121.223 -0.059 0.000 2.529 219 L HA 0.412 4.751 4.340 -0.000 0.000 0.246 219 L C -1.642 175.154 176.870 -0.124 0.000 1.394 219 L CA 0.052 54.709 54.840 -0.304 0.000 0.906 219 L CB 0.221 41.967 42.059 -0.521 0.000 1.170 219 L HN 0.649 nan 8.230 nan 0.000 0.501 220 N N 2.815 121.495 118.700 -0.034 0.000 2.623 220 N HA -0.148 4.592 4.740 -0.000 0.000 0.271 220 N C 0.786 176.314 175.510 0.030 0.000 1.206 220 N CA 0.915 53.974 53.050 0.016 0.000 0.666 220 N CB -1.037 37.461 38.487 0.017 0.000 0.887 220 N HN 0.979 nan 8.380 nan 0.000 0.554 221 G N 0.235 109.071 108.800 0.061 0.000 2.283 221 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.280 221 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.280 221 G C -0.284 174.654 174.900 0.063 0.000 1.029 221 G CA 0.929 46.073 45.100 0.074 0.000 0.840 221 G HN 0.633 nan 8.290 nan 0.000 0.505 222 E N 0.140 120.375 120.200 0.058 0.000 2.278 222 E HA 0.223 4.573 4.350 -0.000 0.000 0.272 222 E C -0.110 176.533 176.600 0.072 0.000 0.890 222 E CA -0.721 55.711 56.400 0.055 0.000 0.770 222 E CB 1.209 30.928 29.700 0.032 0.000 1.212 222 E HN 0.354 nan 8.360 nan 0.000 0.415 223 E N 2.850 123.098 120.200 0.079 0.000 2.413 223 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 223 E C 0.660 177.316 176.600 0.094 0.000 1.015 223 E CA 0.221 56.675 56.400 0.091 0.000 0.916 223 E CB 0.936 30.686 29.700 0.083 0.000 0.947 223 E HN 0.458 nan 8.360 nan 0.000 0.440 224 L N 1.991 123.287 121.223 0.121 0.000 3.298 224 L HA 0.171 4.511 4.340 -0.000 0.000 0.296 224 L C 1.690 178.635 176.870 0.125 0.000 1.237 224 L CA -0.026 54.894 54.840 0.134 0.000 1.038 224 L CB 0.044 42.223 42.059 0.200 0.000 1.423 224 L HN 0.508 nan 8.230 nan 0.000 0.605 225 I N -2.303 118.331 120.570 0.107 0.000 2.502 225 I HA -0.287 3.883 4.170 -0.000 0.000 0.258 225 I C 2.272 178.431 176.117 0.070 0.000 1.172 225 I CA 0.897 62.251 61.300 0.089 0.000 1.430 225 I CB -0.391 37.648 38.000 0.064 0.000 1.086 225 I HN 0.353 nan 8.210 nan 0.000 0.440 226 Q N 2.770 122.607 119.800 0.061 0.000 1.565 226 Q HA -0.221 4.119 4.340 -0.000 0.000 0.499 226 Q C 1.190 177.211 176.000 0.035 0.000 0.982 226 Q CA 2.409 58.238 55.803 0.043 0.000 0.894 226 Q CB -0.338 28.424 28.738 0.039 0.000 0.939 226 Q HN 0.616 nan 8.270 nan 0.000 0.381 227 D N 0.300 120.717 120.400 0.027 0.000 2.395 227 D HA -0.004 4.636 4.640 -0.000 0.000 0.250 227 D C 0.478 176.779 176.300 0.003 0.000 1.203 227 D CA 0.083 54.089 54.000 0.010 0.000 0.872 227 D CB -0.374 40.426 40.800 -0.001 0.000 0.941 227 D HN 0.327 nan 8.370 nan 0.000 0.504 228 M N 0.749 120.366 119.600 0.028 0.000 0.000 228 M HA 0.135 4.614 4.480 -0.000 0.000 0.000 228 M C -0.088 176.236 176.300 0.040 0.000 0.000 228 M CA -0.136 55.186 55.300 0.038 0.000 0.000 228 M CB 1.418 34.083 32.600 0.108 0.000 0.000 228 M HN -0.191 nan 8.290 nan 0.000 0.000 229 E N 1.493 121.735 120.200 0.069 0.000 2.218 229 E HA 0.517 4.867 4.350 -0.000 0.000 0.263 229 E C -2.054 174.679 176.600 0.222 0.000 0.879 229 E CA -0.427 56.041 56.400 0.113 0.000 0.762 229 E CB 1.480 31.232 29.700 0.087 0.000 1.166 229 E HN 0.611 nan 8.360 nan 0.000 0.415 230 L N 3.165 124.473 121.223 0.142 0.000 2.279 230 L HA 0.692 5.032 4.340 -0.000 0.000 0.262 230 L C -0.897 175.901 176.870 -0.121 0.000 1.019 230 L CA -1.203 53.671 54.840 0.058 0.000 0.823 230 L CB 2.234 44.300 42.059 0.011 0.000 1.358 230 L HN 0.475 nan 8.230 nan 0.000 0.432 231 V N -2.052 117.672 119.914 -0.316 0.000 2.686 231 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 231 V C -0.424 175.505 176.094 -0.276 0.000 1.065 231 V CA -0.861 61.173 62.300 -0.444 0.000 0.894 231 V CB 1.543 32.782 31.823 -0.974 0.000 1.004 231 V HN 0.793 nan 8.190 nan 0.000 0.424 232 E N 2.303 122.398 120.200 -0.176 0.000 2.437 232 E HA 0.084 4.434 4.350 -0.000 0.000 0.263 232 E C -0.088 176.462 176.600 -0.083 0.000 1.030 232 E CA -0.077 56.266 56.400 -0.095 0.000 0.934 232 E CB 0.814 30.480 29.700 -0.058 0.000 0.943 232 E HN 0.867 nan 8.360 nan 0.000 0.444 233 T N 4.187 118.740 114.554 -0.002 0.000 2.934 233 T HA 0.033 4.383 4.350 -0.000 0.000 0.306 233 T C 0.244 175.026 174.700 0.137 0.000 1.042 233 T CA 0.287 62.447 62.100 0.100 0.000 1.145 233 T CB 0.184 69.159 68.868 0.179 0.000 0.982 233 T HN 0.339 nan 8.240 nan 0.000 0.544 234 R N 3.935 124.516 120.500 0.134 0.000 2.229 234 R HA 0.286 4.626 4.340 -0.000 0.000 0.328 234 R C -2.565 173.721 176.300 -0.024 0.000 1.009 234 R CA -1.967 54.163 56.100 0.049 0.000 0.864 234 R CB 0.685 30.991 30.300 0.009 0.000 1.085 234 R HN 0.351 nan 8.270 nan 0.000 0.453 235 P HA 0.006 nan 4.420 nan 0.000 0.269 235 P C -0.099 176.909 177.300 -0.486 0.000 1.252 235 P CA 0.221 62.888 63.100 -0.722 0.000 0.780 235 P CB 1.152 32.572 31.700 -0.468 0.000 0.829 236 A N 4.303 126.803 122.820 -0.533 0.000 2.225 236 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 236 A C 1.491 178.939 177.584 -0.228 0.000 1.164 236 A CA 0.839 52.719 52.037 -0.262 0.000 0.710 236 A CB -1.429 17.448 19.000 -0.205 0.000 0.780 236 A HN 0.672 nan 8.150 nan 0.000 0.473 237 G N 0.389 109.009 108.800 -0.301 0.000 2.351 237 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.297 237 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.297 237 G C -0.230 174.572 174.900 -0.164 0.000 1.054 237 G CA 0.889 45.865 45.100 -0.206 0.000 1.123 237 G HN 1.514 nan 8.290 nan 0.000 0.512 238 D N -2.350 117.935 120.400 -0.191 0.000 4.507 238 D HA 0.367 5.007 4.640 -0.000 0.000 0.140 238 D C 1.200 177.396 176.300 -0.174 0.000 0.848 238 D CA 1.109 55.022 54.000 -0.144 0.000 0.709 238 D CB -1.018 39.717 40.800 -0.108 0.000 1.586 238 D HN 1.814 nan 8.370 nan 0.000 0.575 239 G N -0.440 108.233 108.800 -0.211 0.000 2.162 239 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.260 239 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.260 239 G C 0.406 175.109 174.900 -0.327 0.000 0.976 239 G CA 1.267 46.217 45.100 -0.249 0.000 0.655 239 G HN 1.465 nan 8.290 nan 0.000 0.533 240 T N -2.455 111.939 114.554 -0.267 0.000 2.838 240 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 240 T C -0.474 174.064 174.700 -0.271 0.000 1.113 240 T CA -0.636 61.379 62.100 -0.142 0.000 1.008 240 T CB 2.263 71.043 68.868 -0.147 0.000 1.259 240 T HN 0.499 nan 8.240 nan 0.000 0.520 241 F N -0.072 119.470 119.950 -0.680 0.000 2.782 241 F HA 0.774 5.301 4.527 -0.000 0.000 0.366 241 F C 0.093 175.559 175.800 -0.557 0.000 1.171 241 F CA -0.897 56.678 58.000 -0.708 0.000 1.064 241 F CB 1.624 40.164 39.000 -0.766 0.000 1.449 241 F HN 0.636 nan 8.300 nan 0.000 0.520 242 Q N 0.422 120.318 119.800 0.161 0.000 2.391 242 Q HA 0.575 4.915 4.340 -0.000 0.000 0.279 242 Q C -1.746 174.505 176.000 0.417 0.000 1.028 242 Q CA -1.194 54.875 55.803 0.444 0.000 0.836 242 Q CB 3.543 32.448 28.738 0.278 0.000 1.414 242 Q HN 0.457 nan 8.270 nan 0.000 0.397 243 K N 1.629 122.237 120.400 0.347 0.000 2.572 243 K HA 0.580 4.900 4.320 -0.000 0.000 0.263 243 K C -2.188 174.414 176.600 0.004 0.000 0.932 243 K CA -0.551 55.766 56.287 0.050 0.000 0.838 243 K CB 1.589 34.120 32.500 0.052 0.000 1.366 243 K HN 0.707 nan 8.250 nan 0.000 0.425 244 W N 1.649 122.823 121.300 -0.209 0.000 3.075 244 W HA 0.888 5.548 4.660 -0.000 0.000 0.334 244 W C -1.685 174.688 176.519 -0.245 0.000 1.243 244 W CA -1.241 55.879 57.345 -0.375 0.000 1.170 244 W CB 1.183 30.079 29.460 -0.940 0.000 1.452 244 W HN 0.783 nan 8.180 nan 0.000 0.572 245 A N 1.555 124.669 122.820 0.489 0.000 2.606 245 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 245 A C -0.829 177.004 177.584 0.416 0.000 1.082 245 A CA -0.105 52.225 52.037 0.488 0.000 0.685 245 A CB 1.526 20.704 19.000 0.297 0.000 1.284 245 A HN 1.362 nan 8.150 nan 0.000 0.408 246 S N -0.937 114.885 115.700 0.204 0.000 2.672 246 S HA 0.869 5.339 4.470 -0.000 0.000 0.271 246 S C -1.268 173.080 174.600 -0.420 0.000 1.171 246 S CA -0.095 57.979 58.200 -0.210 0.000 0.817 246 S CB 1.032 63.986 63.200 -0.410 0.000 1.150 246 S HN 2.412 nan 8.310 nan 0.000 0.478 247 V N 0.306 119.794 119.914 -0.710 0.000 3.225 247 V HA 0.692 4.812 4.120 -0.000 0.000 0.293 247 V C -1.478 174.272 176.094 -0.573 0.000 1.405 247 V CA -0.291 61.684 62.300 -0.543 0.000 1.038 247 V CB 1.846 33.355 31.823 -0.523 0.000 1.123 247 V HN 1.670 nan 8.190 nan 0.000 0.447 248 V N 3.672 123.342 119.914 -0.406 0.000 2.498 248 V HA 0.891 5.011 4.120 -0.000 0.000 0.279 248 V C -0.038 175.803 176.094 -0.422 0.000 1.048 248 V CA 0.080 62.149 62.300 -0.384 0.000 0.967 248 V CB 0.892 32.563 31.823 -0.253 0.000 0.988 248 V HN 1.770 nan 8.190 nan 0.000 0.473 249 V N 1.775 121.396 119.914 -0.488 0.000 2.888 249 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 249 V C -2.911 173.018 176.094 -0.276 0.000 1.114 249 V CA -2.633 59.376 62.300 -0.484 0.000 0.940 249 V CB 1.902 33.088 31.823 -1.062 0.000 1.021 249 V HN 0.714 nan 8.190 nan 0.000 0.426 250 P HA 0.127 nan 4.420 nan 0.000 0.266 250 P C -0.333 176.931 177.300 -0.060 0.000 1.193 250 P CA -0.045 63.010 63.100 -0.075 0.000 0.770 250 P CB 0.250 31.935 31.700 -0.026 0.000 0.836 251 L N 2.551 123.747 121.223 -0.044 0.000 2.483 251 L HA 0.295 4.635 4.340 -0.000 0.000 0.276 251 L C 1.562 178.463 176.870 0.052 0.000 1.213 251 L CA 1.910 56.751 54.840 0.002 0.000 0.843 251 L CB -0.951 41.112 42.059 0.007 0.000 1.107 251 L HN 0.795 nan 8.230 nan 0.000 0.487 252 G N 3.195 112.058 108.800 0.105 0.000 2.550 252 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.233 252 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.233 252 G C 1.097 176.133 174.900 0.226 0.000 1.170 252 G CA 0.462 45.653 45.100 0.152 0.000 0.693 252 G HN 0.627 nan 8.290 nan 0.000 0.512 253 K N 1.153 121.659 120.400 0.177 0.000 2.632 253 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 253 K C 1.789 178.669 176.600 0.466 0.000 1.023 253 K CA 0.706 57.145 56.287 0.253 0.000 1.098 253 K CB -0.015 32.567 32.500 0.137 0.000 0.862 253 K HN 0.624 nan 8.250 nan 0.000 0.504 254 E N 1.049 121.478 120.200 0.382 0.000 2.015 254 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 254 E C 1.758 178.674 176.600 0.527 0.000 0.991 254 E CA 1.421 58.050 56.400 0.381 0.000 0.802 254 E CB -0.093 29.820 29.700 0.356 0.000 0.759 254 E HN 0.366 nan 8.360 nan 0.000 0.447 255 Q N -0.162 119.909 119.800 0.452 0.000 2.344 255 Q HA -0.236 4.104 4.340 -0.000 0.000 0.212 255 Q C 1.004 177.068 176.000 0.107 0.000 0.991 255 Q CA 1.607 57.542 55.803 0.219 0.000 0.897 255 Q CB -0.567 28.174 28.738 0.004 0.000 0.915 255 Q HN 0.432 nan 8.270 nan 0.000 0.438 256 Y N -1.091 119.345 120.300 0.228 0.000 2.490 256 Y HA 0.201 4.751 4.550 -0.000 0.000 0.281 256 Y C -0.185 175.723 175.900 0.013 0.000 1.174 256 Y CA -0.315 57.836 58.100 0.085 0.000 1.295 256 Y CB 0.174 38.628 38.460 -0.010 0.000 1.062 256 Y HN 0.045 nan 8.280 nan 0.000 0.522 257 Y N -0.023 120.435 120.300 0.264 0.000 2.377 257 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 257 Y C 0.206 176.293 175.900 0.311 0.000 1.011 257 Y CA -1.333 56.920 58.100 0.255 0.000 1.093 257 Y CB 1.744 40.316 38.460 0.186 0.000 1.201 257 Y HN -0.173 nan 8.280 nan 0.000 0.455 258 T N -0.562 114.241 114.554 0.415 0.000 2.921 258 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 258 T C -1.010 173.551 174.700 -0.233 0.000 1.013 258 T CA -0.765 61.416 62.100 0.136 0.000 0.990 258 T CB 0.964 69.816 68.868 -0.027 0.000 1.023 258 T HN 0.732 nan 8.240 nan 0.000 0.447 259 C N 3.260 122.207 119.300 -0.588 0.000 2.365 259 C HA 0.766 5.226 4.460 -0.000 0.000 0.349 259 C C -0.900 173.687 174.990 -0.673 0.000 1.191 259 C CA -0.244 58.102 59.018 -1.120 0.000 2.114 259 C CB -0.036 26.604 27.740 -1.834 0.000 2.367 259 C HN 1.007 nan 8.230 nan 0.000 0.530 260 H N 2.675 121.441 119.070 -0.507 0.000 2.589 260 H HA 0.495 5.051 4.556 -0.000 0.000 0.351 260 H C -0.832 174.160 175.328 -0.561 0.000 1.074 260 H CA -0.417 55.373 56.048 -0.429 0.000 1.203 260 H CB 1.692 31.209 29.762 -0.409 0.000 1.558 260 H HN 0.486 nan 8.280 nan 0.000 0.522 261 V N 4.028 123.802 119.914 -0.233 0.000 2.304 261 V HA 0.239 4.359 4.120 -0.000 0.000 0.278 261 V C -0.886 175.172 176.094 -0.061 0.000 1.018 261 V CA -0.985 61.178 62.300 -0.227 0.000 0.814 261 V CB -0.162 31.585 31.823 -0.128 0.000 1.021 261 V HN 0.452 nan 8.190 nan 0.000 0.440 262 Y N 3.521 123.800 120.300 -0.034 0.000 2.353 262 Y HA 0.732 5.282 4.550 -0.000 0.000 0.340 262 Y C 0.090 176.017 175.900 0.046 0.000 0.972 262 Y CA -1.139 56.955 58.100 -0.011 0.000 1.157 262 Y CB 0.715 39.161 38.460 -0.022 0.000 1.157 262 Y HN 0.780 nan 8.280 nan 0.000 0.495 263 H N 2.156 121.268 119.070 0.070 0.000 2.877 263 H HA 0.194 4.750 4.556 -0.000 0.000 0.347 263 H C 0.622 175.968 175.328 0.031 0.000 1.042 263 H CA -1.208 54.851 56.048 0.017 0.000 1.276 263 H CB 1.550 31.292 29.762 -0.034 0.000 1.681 263 H HN 0.686 nan 8.280 nan 0.000 0.521 264 Q N 2.492 122.073 119.800 -0.365 0.000 2.404 264 Q HA -0.105 4.235 4.340 -0.000 0.000 0.214 264 Q C 0.721 176.558 176.000 -0.272 0.000 0.992 264 Q CA 1.784 57.408 55.803 -0.298 0.000 0.899 264 Q CB -0.079 28.498 28.738 -0.268 0.000 0.921 264 Q HN 0.653 nan 8.270 nan 0.000 0.453 265 G N 0.749 109.336 108.800 -0.354 0.000 3.448 265 G HA2 0.351 4.311 3.960 -0.000 0.000 0.261 265 G HA3 0.351 4.311 3.960 -0.000 0.000 0.261 265 G C -0.302 174.604 174.900 0.010 0.000 1.173 265 G CA -0.483 44.556 45.100 -0.102 0.000 0.835 265 G HN 0.188 nan 8.290 nan 0.000 0.534 266 L N 2.148 123.371 121.223 0.000 0.000 2.345 266 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 266 L C -2.214 174.665 176.870 0.016 0.000 0.999 266 L CA -1.880 52.985 54.840 0.041 0.000 0.849 266 L CB 2.620 44.728 42.059 0.082 0.000 1.220 266 L HN -0.049 nan 8.230 nan 0.000 0.422 267 P HA 0.221 nan 4.420 nan 0.000 0.273 267 P C -0.760 176.544 177.300 0.006 0.000 1.428 267 P CA 0.021 63.123 63.100 0.002 0.000 0.995 267 P CB 0.537 32.240 31.700 0.006 0.000 1.286 268 E N 1.101 121.300 120.200 -0.003 0.000 7.515 268 E HA -0.053 4.297 4.350 -0.000 0.000 0.265 268 E C -2.605 174.008 176.600 0.022 0.000 0.812 268 E CA -0.642 55.756 56.400 -0.003 0.000 1.543 268 E CB -0.976 28.727 29.700 0.004 0.000 0.907 268 E HN 0.320 nan 8.360 nan 0.000 0.262 269 P HA 0.030 nan 4.420 nan 0.000 0.269 269 P C -0.201 177.146 177.300 0.078 0.000 1.217 269 P CA -0.039 63.129 63.100 0.113 0.000 0.783 269 P CB 0.530 32.364 31.700 0.224 0.000 0.898 270 L N 1.350 122.623 121.223 0.084 0.000 2.350 270 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 270 L C 0.152 177.069 176.870 0.079 0.000 1.099 270 L CA 0.240 55.119 54.840 0.064 0.000 0.808 270 L CB 0.836 42.926 42.059 0.052 0.000 1.149 270 L HN 0.351 nan 8.230 nan 0.000 0.442 271 T N 4.870 119.481 114.554 0.095 0.000 2.881 271 T HA 0.584 4.933 4.350 -0.000 0.000 0.291 271 T C -0.496 174.273 174.700 0.115 0.000 0.990 271 T CA -0.452 61.749 62.100 0.169 0.000 0.976 271 T CB 1.141 70.115 68.868 0.176 0.000 0.970 271 T HN 0.275 nan 8.240 nan 0.000 0.438 272 L N 2.527 123.796 121.223 0.077 0.000 2.354 272 L HA 0.792 5.132 4.340 -0.000 0.000 0.264 272 L C -0.093 176.843 176.870 0.110 0.000 1.008 272 L CA -1.179 53.711 54.840 0.082 0.000 0.819 272 L CB 2.507 44.613 42.059 0.078 0.000 1.339 272 L HN 0.425 nan 8.230 nan 0.000 0.420 273 R N -0.014 120.592 120.500 0.176 0.000 2.764 273 R HA 0.415 4.755 4.340 -0.000 0.000 0.270 273 R C -1.868 174.621 176.300 0.315 0.000 1.014 273 R CA -0.563 55.691 56.100 0.258 0.000 0.904 273 R CB 2.450 32.856 30.300 0.177 0.000 1.236 273 R HN 0.580 nan 8.270 nan 0.000 0.466 274 W N 0.000 121.406 121.300 0.177 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.423 57.345 0.130 0.000 1.226 274 W CB 0.000 29.549 29.460 0.148 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535