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 1qvo_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DQETRNVKAQ SQTDRVDLGT LRGYYNQSED GSHTIQIMYG DATA SEQUENCE cDVGPDGRFL RGYRQDAYDG KDYIALNEDL RSWTAADMAA QITKRKWEAA DATA SEQUENCE HAAEQQRAYL EGRcVEWLRR YLENGKETLQ RTDPPKTHMT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWE 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 -0.001 0.000 0.244 1 G C 0.000 174.759 174.900 -0.234 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 2 S N 0.032 115.556 115.700 -0.293 0.000 2.584 2 S HA 0.671 5.141 4.470 -0.001 0.000 0.273 2 S C -0.581 173.719 174.600 -0.500 0.000 1.311 2 S CA -0.425 57.620 58.200 -0.259 0.000 1.034 2 S CB 0.178 63.286 63.200 -0.152 0.000 0.939 2 S HN 0.512 nan 8.310 nan 0.000 0.513 3 H N 0.524 119.596 119.070 0.004 0.000 2.949 3 H HA 0.638 5.194 4.556 -0.001 0.000 0.356 3 H C -0.631 174.722 175.328 0.041 0.000 1.212 3 H CA -0.631 55.432 56.048 0.025 0.000 1.136 3 H CB 1.746 31.526 29.762 0.030 0.000 1.869 3 H HN 0.712 nan 8.280 nan 0.000 0.556 4 S N 0.602 116.433 115.700 0.219 0.000 2.570 4 S HA 0.598 5.068 4.470 -0.001 0.000 0.270 4 S C -0.961 173.767 174.600 0.213 0.000 1.149 4 S CA -0.963 57.342 58.200 0.175 0.000 0.837 4 S CB 2.693 65.959 63.200 0.109 0.000 1.124 4 S HN 0.608 nan 8.310 nan 0.000 0.465 5 M N 2.127 121.865 119.600 0.229 0.000 2.327 5 M HA 0.652 5.132 4.480 -0.001 0.000 0.298 5 M C -1.638 174.793 176.300 0.218 0.000 1.065 5 M CA -0.360 55.109 55.300 0.280 0.000 0.916 5 M CB 1.583 34.407 32.600 0.372 0.000 1.630 5 M HN 0.772 nan 8.290 nan 0.000 0.442 6 R N 3.465 124.060 120.500 0.158 0.000 2.686 6 R HA 0.507 4.846 4.340 -0.001 0.000 0.283 6 R C -2.111 174.066 176.300 -0.206 0.000 0.978 6 R CA -0.566 55.498 56.100 -0.061 0.000 0.897 6 R CB 2.063 32.309 30.300 -0.091 0.000 1.192 6 R HN 0.744 nan 8.270 nan 0.000 0.457 7 Y N 1.226 121.183 120.300 -0.572 0.000 2.425 7 Y HA 0.487 5.036 4.550 -0.001 0.000 0.344 7 Y C -0.500 174.922 175.900 -0.797 0.000 0.969 7 Y CA -0.561 57.198 58.100 -0.568 0.000 1.052 7 Y CB 1.819 39.709 38.460 -0.950 0.000 1.215 7 Y HN 0.395 nan 8.280 nan 0.000 0.451 8 F N 3.122 123.015 119.950 -0.095 0.000 2.493 8 F HA 0.503 5.030 4.527 -0.000 0.000 0.329 8 F C -0.923 174.930 175.800 0.088 0.000 1.126 8 F CA -1.095 56.882 58.000 -0.038 0.000 0.937 8 F CB 1.158 40.193 39.000 0.059 0.000 1.146 8 F HN 0.348 nan 8.300 nan 0.000 0.442 9 Y N 1.113 121.568 120.300 0.260 0.000 2.393 9 Y HA 0.605 5.154 4.550 -0.001 0.000 0.341 9 Y C -0.043 175.939 175.900 0.136 0.000 0.988 9 Y CA -1.045 57.148 58.100 0.154 0.000 1.078 9 Y CB 2.572 41.220 38.460 0.314 0.000 1.203 9 Y HN 0.388 nan 8.280 nan 0.000 0.453 10 T N 2.098 116.750 114.554 0.165 0.000 2.937 10 T HA 0.299 4.649 4.350 -0.001 0.000 0.297 10 T C -0.818 173.969 174.700 0.145 0.000 0.991 10 T CA -0.754 61.435 62.100 0.149 0.000 0.990 10 T CB 1.299 70.221 68.868 0.090 0.000 0.991 10 T HN 0.440 nan 8.240 nan 0.000 0.440 11 S N 2.318 118.156 115.700 0.229 0.000 2.552 11 S HA 0.634 5.104 4.470 -0.001 0.000 0.314 11 S C -0.409 174.290 174.600 0.164 0.000 1.099 11 S CA -0.627 57.728 58.200 0.259 0.000 1.070 11 S CB 1.045 64.428 63.200 0.305 0.000 0.998 11 S HN 0.521 nan 8.310 nan 0.000 0.474 12 V N 3.770 123.762 119.914 0.131 0.000 2.409 12 V HA 0.480 4.599 4.120 -0.001 0.000 0.291 12 V C 0.290 176.434 176.094 0.083 0.000 1.020 12 V CA -0.910 61.440 62.300 0.084 0.000 0.848 12 V CB 1.597 33.449 31.823 0.048 0.000 0.990 12 V HN 0.926 nan 8.190 nan 0.000 0.430 13 S N 5.046 120.798 115.700 0.088 0.000 2.580 13 S HA 0.602 5.071 4.470 -0.001 0.000 0.274 13 S C 0.099 174.731 174.600 0.053 0.000 1.329 13 S CA -0.764 57.486 58.200 0.084 0.000 1.036 13 S CB 0.690 63.962 63.200 0.120 0.000 0.919 13 S HN 0.901 nan 8.310 nan 0.000 0.515 14 R N 0.167 120.694 120.500 0.046 0.000 2.687 14 R HA 0.360 4.700 4.340 -0.001 0.000 0.264 14 R C -3.381 172.937 176.300 0.029 0.000 1.715 14 R CA -1.662 54.455 56.100 0.027 0.000 1.633 14 R CB -0.131 30.182 30.300 0.021 0.000 1.353 14 R HN 0.341 nan 8.270 nan 0.000 0.653 15 P HA -0.011 nan 4.420 nan 0.000 0.260 15 P C 0.910 178.224 177.300 0.023 0.000 1.172 15 P CA 1.770 64.890 63.100 0.034 0.000 0.760 15 P CB 0.771 32.499 31.700 0.046 0.000 0.773 16 G N 3.333 112.145 108.800 0.019 0.000 2.176 16 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.253 16 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.253 16 G C 0.427 175.333 174.900 0.011 0.000 0.979 16 G CA -0.319 44.789 45.100 0.014 0.000 0.641 16 G HN 0.591 nan 8.290 nan 0.000 0.530 17 R N -0.057 120.451 120.500 0.013 0.000 2.711 17 R HA 0.518 4.858 4.340 -0.001 0.000 0.350 17 R C 0.875 177.184 176.300 0.014 0.000 1.146 17 R CA 0.157 56.263 56.100 0.011 0.000 1.190 17 R CB 0.689 30.994 30.300 0.008 0.000 1.312 17 R HN 1.561 nan 8.270 nan 0.000 0.635 18 G N 1.240 110.049 108.800 0.015 0.000 2.685 18 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.387 18 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.387 18 G C -0.650 174.264 174.900 0.023 0.000 1.324 18 G CA -0.868 44.242 45.100 0.017 0.000 0.878 18 G HN 0.309 nan 8.290 nan 0.000 0.527 19 E N 1.032 121.248 120.200 0.027 0.000 2.392 19 E HA 0.372 4.722 4.350 -0.001 0.000 0.256 19 E C -2.053 174.577 176.600 0.050 0.000 1.145 19 E CA -1.084 55.336 56.400 0.033 0.000 0.929 19 E CB 0.338 30.056 29.700 0.030 0.000 0.998 19 E HN 0.326 nan 8.360 nan 0.000 0.442 20 P HA -0.061 nan 4.420 nan 0.000 0.267 20 P C -0.627 176.744 177.300 0.118 0.000 1.200 20 P CA 0.256 63.407 63.100 0.086 0.000 0.772 20 P CB 0.468 32.225 31.700 0.094 0.000 0.855 21 R N 3.021 123.590 120.500 0.116 0.000 2.340 21 R HA 0.311 4.651 4.340 -0.001 0.000 0.300 21 R C -1.117 175.316 176.300 0.221 0.000 1.069 21 R CA -0.246 55.933 56.100 0.131 0.000 0.984 21 R CB -0.153 30.191 30.300 0.073 0.000 1.003 21 R HN 0.417 nan 8.270 nan 0.000 0.459 22 F N 5.751 125.755 119.950 0.089 0.000 2.507 22 F HA 0.522 5.049 4.527 -0.001 0.000 0.325 22 F C -0.951 174.952 175.800 0.172 0.000 1.116 22 F CA -0.934 57.148 58.000 0.136 0.000 0.930 22 F CB 1.020 40.120 39.000 0.166 0.000 1.146 22 F HN 0.349 nan 8.300 nan 0.000 0.447 23 I N 5.816 126.056 120.570 -0.551 0.000 2.512 23 I HA 0.590 4.760 4.170 -0.001 0.000 0.287 23 I C -0.860 175.003 176.117 -0.423 0.000 1.069 23 I CA -0.803 60.284 61.300 -0.355 0.000 1.056 23 I CB 1.779 39.703 38.000 -0.128 0.000 1.229 23 I HN 0.749 nan 8.210 nan 0.000 0.429 24 A N 6.254 128.953 122.820 -0.201 0.000 2.337 24 A HA 0.949 5.269 4.320 -0.001 0.000 0.329 24 A C -0.888 176.812 177.584 0.193 0.000 1.146 24 A CA -0.542 51.576 52.037 0.134 0.000 0.800 24 A CB 1.619 20.813 19.000 0.323 0.000 1.220 24 A HN 0.432 nan 8.150 nan 0.000 0.472 25 V N 0.801 120.869 119.914 0.256 0.000 2.808 25 V HA 0.730 4.849 4.120 -0.001 0.000 0.308 25 V C 0.420 176.550 176.094 0.060 0.000 1.099 25 V CA -0.211 62.148 62.300 0.098 0.000 0.920 25 V CB 1.982 33.869 31.823 0.107 0.000 1.014 25 V HN 1.302 nan 8.190 nan 0.000 0.425 26 G N 2.099 110.663 108.800 -0.393 0.000 2.416 26 G HA2 0.737 4.696 3.960 -0.001 0.000 0.329 26 G HA3 0.737 4.696 3.960 -0.001 0.000 0.329 26 G C -1.920 172.644 174.900 -0.559 0.000 1.173 26 G CA -0.437 44.148 45.100 -0.858 0.000 0.929 26 G HN 0.460 nan 8.290 nan 0.000 0.475 27 Y N -0.077 120.236 120.300 0.022 0.000 2.524 27 Y HA 0.520 5.069 4.550 -0.001 0.000 0.347 27 Y C -0.320 175.844 175.900 0.440 0.000 1.005 27 Y CA -0.818 57.500 58.100 0.364 0.000 1.025 27 Y CB 2.988 41.621 38.460 0.288 0.000 1.275 27 Y HN 0.372 nan 8.280 nan 0.000 0.460 28 V N 4.114 124.372 119.914 0.574 0.000 2.349 28 V HA 0.315 4.435 4.120 -0.001 0.000 0.284 28 V C -0.371 175.951 176.094 0.381 0.000 1.014 28 V CA -0.662 61.843 62.300 0.342 0.000 0.826 28 V CB 0.667 32.569 31.823 0.131 0.000 1.009 28 V HN 1.001 nan 8.190 nan 0.000 0.431 29 D N 3.395 123.987 120.400 0.321 0.000 3.955 29 D HA -0.209 4.430 4.640 -0.001 0.000 0.142 29 D C 0.430 176.907 176.300 0.295 0.000 0.877 29 D CA 1.663 55.826 54.000 0.273 0.000 1.100 29 D CB -0.346 40.651 40.800 0.329 0.000 0.533 29 D HN 0.649 nan 8.370 nan 0.000 0.546 30 D N 0.540 121.158 120.400 0.364 0.000 2.424 30 D HA 0.181 4.821 4.640 -0.001 0.000 0.220 30 D C -0.395 176.338 176.300 0.721 0.000 1.150 30 D CA 0.426 54.682 54.000 0.427 0.000 0.831 30 D CB 0.351 41.289 40.800 0.230 0.000 0.981 30 D HN 0.049 nan 8.370 nan 0.000 0.500 31 T N 1.230 116.198 114.554 0.689 0.000 2.788 31 T HA 0.229 4.578 4.350 -0.001 0.000 0.296 31 T C 0.191 175.157 174.700 0.444 0.000 1.009 31 T CA -0.752 61.679 62.100 0.552 0.000 0.949 31 T CB 1.603 70.755 68.868 0.473 0.000 0.946 31 T HN 0.088 nan 8.240 nan 0.000 0.453 32 Q N 2.713 122.576 119.800 0.106 0.000 2.352 32 Q HA 0.323 4.663 4.340 -0.001 0.000 0.260 32 Q C -0.155 175.778 176.000 -0.112 0.000 0.976 32 Q CA -0.224 55.294 55.803 -0.475 0.000 0.881 32 Q CB 0.331 28.536 28.738 -0.888 0.000 1.235 32 Q HN 0.762 nan 8.270 nan 0.000 0.419 33 F N 1.332 121.081 119.950 -0.336 0.000 2.834 33 F HA 0.393 4.919 4.527 -0.001 0.000 0.332 33 F C -0.504 175.137 175.800 -0.265 0.000 1.056 33 F CA -0.212 57.543 58.000 -0.408 0.000 1.178 33 F CB 0.312 38.932 39.000 -0.633 0.000 1.037 33 F HN 0.364 nan 8.300 nan 0.000 0.580 34 V N 0.220 119.687 119.914 -0.744 0.000 3.181 34 V HA 0.944 5.064 4.120 -0.001 0.000 0.308 34 V C -1.168 174.784 176.094 -0.237 0.000 1.214 34 V CA -1.146 60.937 62.300 -0.363 0.000 1.053 34 V CB 1.903 33.523 31.823 -0.338 0.000 1.069 34 V HN 0.621 nan 8.190 nan 0.000 0.441 35 R N 0.889 121.376 120.500 -0.022 0.000 2.644 35 R HA 0.714 5.054 4.340 -0.001 0.000 0.257 35 R C -2.415 173.977 176.300 0.153 0.000 1.082 35 R CA -0.460 55.656 56.100 0.027 0.000 0.927 35 R CB 0.994 31.259 30.300 -0.059 0.000 1.258 35 R HN 1.176 nan 8.270 nan 0.000 0.459 36 F N 2.590 122.557 119.950 0.028 0.000 2.539 36 F HA 0.566 5.093 4.527 -0.000 0.000 0.318 36 F C -1.450 174.355 175.800 0.009 0.000 1.135 36 F CA -0.632 57.403 58.000 0.059 0.000 0.915 36 F CB 2.100 41.188 39.000 0.146 0.000 1.176 36 F HN 0.721 nan 8.300 nan 0.000 0.440 37 D N 3.130 123.154 120.400 -0.627 0.000 2.549 37 D HA 0.170 4.810 4.640 -0.001 0.000 0.251 37 D C 0.623 176.579 176.300 -0.573 0.000 1.153 37 D CA -0.099 53.660 54.000 -0.401 0.000 0.861 37 D CB 2.040 42.700 40.800 -0.232 0.000 1.207 37 D HN 0.537 nan 8.370 nan 0.000 0.543 38 S N 2.432 117.976 115.700 -0.261 0.000 2.469 38 S HA -0.145 4.325 4.470 -0.001 0.000 0.238 38 S C 0.777 175.325 174.600 -0.086 0.000 0.998 38 S CA 0.727 58.873 58.200 -0.090 0.000 0.957 38 S CB 0.094 63.434 63.200 0.233 0.000 0.764 38 S HN 0.380 nan 8.310 nan 0.000 0.514 39 D N 1.764 122.107 120.400 -0.095 0.000 2.342 39 D HA 0.488 5.128 4.640 -0.001 0.000 0.221 39 D C 0.418 176.661 176.300 -0.095 0.000 1.101 39 D CA 0.190 54.150 54.000 -0.067 0.000 0.837 39 D CB 0.527 41.303 40.800 -0.041 0.000 0.938 39 D HN 0.571 nan 8.370 nan 0.000 0.508 40 A N 0.154 122.881 122.820 -0.155 0.000 2.293 40 A HA 0.634 4.954 4.320 -0.001 0.000 0.302 40 A C 1.449 178.963 177.584 -0.116 0.000 1.119 40 A CA -0.008 51.941 52.037 -0.147 0.000 0.823 40 A CB 1.105 19.983 19.000 -0.203 0.000 1.097 40 A HN 0.101 nan 8.150 nan 0.000 0.491 41 A N 1.041 123.810 122.820 -0.086 0.000 1.898 41 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 41 A C 2.446 179.996 177.584 -0.057 0.000 1.181 41 A CA 2.397 54.397 52.037 -0.061 0.000 0.620 41 A CB -1.097 17.873 19.000 -0.051 0.000 0.819 41 A HN 1.703 nan 8.150 nan 0.000 0.442 42 S N -1.915 113.742 115.700 -0.071 0.000 2.368 42 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 42 S C 1.004 175.589 174.600 -0.025 0.000 1.030 42 S CA 1.476 59.645 58.200 -0.052 0.000 0.999 42 S CB -0.331 62.830 63.200 -0.065 0.000 0.844 42 S HN 0.556 nan 8.310 nan 0.000 0.459 43 Q N 0.240 120.001 119.800 -0.065 0.000 2.502 43 Q HA -0.108 4.232 4.340 -0.001 0.000 0.273 43 Q C -0.616 175.506 176.000 0.203 0.000 1.127 43 Q CA 0.935 56.744 55.803 0.010 0.000 0.952 43 Q CB -1.328 27.450 28.738 0.067 0.000 1.333 43 Q HN 0.696 nan 8.270 nan 0.000 0.494 44 R N -0.514 120.075 120.500 0.148 0.000 2.867 44 R HA 0.564 4.903 4.340 -0.001 0.000 0.268 44 R C 0.114 176.635 176.300 0.369 0.000 1.014 44 R CA -1.325 54.941 56.100 0.275 0.000 0.946 44 R CB 0.740 31.121 30.300 0.135 0.000 1.208 44 R HN 0.132 nan 8.270 nan 0.000 0.477 45 M N 1.779 121.642 119.600 0.437 0.000 2.188 45 M HA 0.134 4.614 4.480 -0.001 0.000 0.354 45 M C -0.517 175.996 176.300 0.356 0.000 1.342 45 M CA 0.910 56.483 55.300 0.456 0.000 1.117 45 M CB 0.311 33.154 32.600 0.405 0.000 1.670 45 M HN 0.352 nan 8.290 nan 0.000 0.466 46 E N 6.492 126.812 120.200 0.200 0.000 2.235 46 E HA 0.558 4.908 4.350 -0.001 0.000 0.265 46 E C -2.521 174.086 176.600 0.011 0.000 0.940 46 E CA -2.104 54.272 56.400 -0.040 0.000 0.819 46 E CB 1.181 30.825 29.700 -0.095 0.000 1.206 46 E HN 0.494 nan 8.360 nan 0.000 0.409 47 P HA 0.181 nan 4.420 nan 0.000 0.278 47 P C -0.265 176.977 177.300 -0.096 0.000 1.238 47 P CA -0.300 62.780 63.100 -0.034 0.000 0.794 47 P CB 1.228 32.815 31.700 -0.189 0.000 0.955 48 R N 0.383 120.811 120.500 -0.120 0.000 2.541 48 R HA 0.450 4.790 4.340 -0.001 0.000 0.332 48 R C -0.078 176.103 176.300 -0.199 0.000 0.951 48 R CA -0.152 55.851 56.100 -0.162 0.000 1.136 48 R CB 0.825 31.012 30.300 -0.188 0.000 1.449 48 R HN 0.599 nan 8.270 nan 0.000 0.531 49 A N 0.736 123.370 122.820 -0.311 0.000 2.455 49 A HA 0.602 4.921 4.320 -0.001 0.000 0.300 49 A C -2.285 175.018 177.584 -0.469 0.000 1.040 49 A CA -1.252 50.513 52.037 -0.455 0.000 0.697 49 A CB 1.935 20.420 19.000 -0.857 0.000 1.265 49 A HN -0.197 nan 8.150 nan 0.000 0.407 50 P HA -0.194 nan 4.420 nan 0.000 0.216 50 P C 1.530 178.810 177.300 -0.034 0.000 1.157 50 P CA 2.181 65.226 63.100 -0.092 0.000 0.880 50 P CB -0.094 31.614 31.700 0.012 0.000 0.791 51 W N -0.717 120.618 121.300 0.058 0.000 2.392 51 W HA -0.093 4.566 4.660 -0.001 0.000 0.279 51 W C 1.518 178.092 176.519 0.092 0.000 1.225 51 W CA 0.196 57.576 57.345 0.059 0.000 1.233 51 W CB -1.672 27.804 29.460 0.028 0.000 1.122 51 W HN -0.070 nan 8.180 nan 0.000 0.561 52 I N 2.237 122.672 120.570 -0.224 0.000 2.614 52 I HA -0.175 3.994 4.170 -0.001 0.000 0.258 52 I C 2.119 178.382 176.117 0.244 0.000 1.189 52 I CA 1.309 62.597 61.300 -0.019 0.000 1.462 52 I CB -0.511 37.370 38.000 -0.198 0.000 1.092 52 I HN -0.041 nan 8.210 nan 0.000 0.442 53 E N 0.142 120.464 120.200 0.204 0.000 2.401 53 E HA -0.248 4.101 4.350 -0.001 0.000 0.199 53 E C 1.709 178.467 176.600 0.263 0.000 1.023 53 E CA 0.874 57.432 56.400 0.264 0.000 0.859 53 E CB -0.157 29.601 29.700 0.096 0.000 0.780 53 E HN 0.734 nan 8.360 nan 0.000 0.523 54 Q N 0.767 120.701 119.800 0.224 0.000 2.482 54 Q HA 0.021 4.361 4.340 -0.001 0.000 0.209 54 Q C 0.108 176.218 176.000 0.183 0.000 0.961 54 Q CA 0.407 56.321 55.803 0.186 0.000 0.945 54 Q CB 0.125 28.962 28.738 0.164 0.000 1.012 54 Q HN 0.059 nan 8.270 nan 0.000 0.515 55 E N 1.828 122.141 120.200 0.189 0.000 2.354 55 E HA 0.239 4.589 4.350 -0.001 0.000 0.269 55 E C 0.251 177.020 176.600 0.283 0.000 1.036 55 E CA 0.181 56.627 56.400 0.077 0.000 0.876 55 E CB 1.008 30.413 29.700 -0.491 0.000 1.009 55 E HN 0.338 nan 8.360 nan 0.000 0.416 56 G N 2.477 111.421 108.800 0.240 0.000 2.651 56 G HA2 0.134 4.094 3.960 -0.001 0.000 0.260 56 G HA3 0.134 4.094 3.960 -0.001 0.000 0.260 56 G C -1.592 173.548 174.900 0.401 0.000 1.216 56 G CA -0.934 44.337 45.100 0.286 0.000 0.913 56 G HN 0.289 nan 8.290 nan 0.000 0.535 57 P HA -0.090 nan 4.420 nan 0.000 0.216 57 P C 1.590 179.071 177.300 0.302 0.000 1.150 57 P CA 1.231 64.542 63.100 0.351 0.000 0.843 57 P CB 0.239 32.065 31.700 0.211 0.000 0.787 58 E N -1.804 118.529 120.200 0.222 0.000 2.106 58 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 58 E C 1.963 178.638 176.600 0.125 0.000 0.984 58 E CA 0.913 57.406 56.400 0.156 0.000 0.806 58 E CB -0.658 29.122 29.700 0.133 0.000 0.750 58 E HN 0.353 nan 8.360 nan 0.000 0.458 59 Y N 0.512 120.807 120.300 -0.008 0.000 2.097 59 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 59 Y C 1.793 177.535 175.900 -0.263 0.000 1.152 59 Y CA 1.900 59.877 58.100 -0.205 0.000 1.136 59 Y CB -0.610 37.631 38.460 -0.365 0.000 0.975 59 Y HN 0.027 nan 8.280 nan 0.000 0.498 60 W N 0.923 122.299 121.300 0.128 0.000 2.358 60 W HA -0.163 4.497 4.660 -0.001 0.000 0.303 60 W C 2.202 178.695 176.519 -0.043 0.000 1.208 60 W CA 1.184 58.540 57.345 0.018 0.000 1.274 60 W CB -0.581 28.960 29.460 0.135 0.000 1.138 60 W HN 0.077 nan 8.180 nan 0.000 0.515 61 D N -0.193 120.316 120.400 0.181 0.000 2.104 61 D HA -0.250 4.389 4.640 -0.001 0.000 0.194 61 D C 1.953 178.250 176.300 -0.004 0.000 0.994 61 D CA 1.787 55.843 54.000 0.094 0.000 0.830 61 D CB -0.838 40.014 40.800 0.086 0.000 0.959 61 D HN 0.323 nan 8.370 nan 0.000 0.452 62 Q N 0.381 120.137 119.800 -0.073 0.000 2.046 62 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 62 Q C 1.786 177.663 176.000 -0.205 0.000 0.975 62 Q CA 1.149 56.870 55.803 -0.137 0.000 0.836 62 Q CB 0.168 28.811 28.738 -0.159 0.000 0.896 62 Q HN 0.038 nan 8.270 nan 0.000 0.428 63 E N 0.073 120.079 120.200 -0.323 0.000 2.118 63 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 63 E C 2.077 178.584 176.600 -0.156 0.000 0.992 63 E CA 1.675 57.888 56.400 -0.311 0.000 0.804 63 E CB -0.495 28.925 29.700 -0.466 0.000 0.741 63 E HN 0.414 nan 8.360 nan 0.000 0.458 64 T N 1.548 116.067 114.554 -0.058 0.000 2.674 64 T HA -0.190 4.159 4.350 -0.001 0.000 0.265 64 T C 1.943 176.562 174.700 -0.135 0.000 1.039 64 T CA 1.990 64.081 62.100 -0.016 0.000 1.150 64 T CB -0.181 68.749 68.868 0.104 0.000 0.864 64 T HN 0.344 nan 8.240 nan 0.000 0.427 65 R N 1.404 121.839 120.500 -0.108 0.000 2.115 65 R HA 0.074 4.414 4.340 -0.001 0.000 0.226 65 R C 1.910 178.098 176.300 -0.187 0.000 1.100 65 R CA 1.779 57.800 56.100 -0.132 0.000 0.980 65 R CB -0.535 29.714 30.300 -0.085 0.000 0.875 65 R HN 0.438 nan 8.270 nan 0.000 0.445 66 N N 0.414 118.999 118.700 -0.193 0.000 2.270 66 N HA -0.098 4.642 4.740 -0.001 0.000 0.181 66 N C 1.690 177.041 175.510 -0.265 0.000 1.016 66 N CA 0.847 53.770 53.050 -0.210 0.000 0.870 66 N CB 0.167 38.535 38.487 -0.197 0.000 0.979 66 N HN 0.037 nan 8.380 nan 0.000 0.431 67 V N 1.454 121.185 119.914 -0.306 0.000 2.871 67 V HA -0.078 4.041 4.120 -0.001 0.000 0.256 67 V C 1.779 177.499 176.094 -0.623 0.000 1.082 67 V CA 1.493 63.559 62.300 -0.390 0.000 1.105 67 V CB -0.186 31.439 31.823 -0.329 0.000 0.713 67 V HN 0.170 nan 8.190 nan 0.000 0.473 68 K N 0.001 120.055 120.400 -0.577 0.000 2.167 68 K HA 0.048 4.367 4.320 -0.001 0.000 0.203 68 K C 2.234 178.574 176.600 -0.432 0.000 1.052 68 K CA 1.147 57.109 56.287 -0.542 0.000 0.956 68 K CB -0.291 32.016 32.500 -0.323 0.000 0.735 68 K HN 0.518 nan 8.250 nan 0.000 0.451 69 A N 1.316 123.932 122.820 -0.339 0.000 1.933 69 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 69 A C 2.125 179.514 177.584 -0.325 0.000 1.175 69 A CA 1.291 53.166 52.037 -0.270 0.000 0.628 69 A CB -0.334 18.539 19.000 -0.211 0.000 0.814 69 A HN 0.187 nan 8.150 nan 0.000 0.444 70 Q N -0.398 119.150 119.800 -0.420 0.000 2.119 70 Q HA -0.114 4.226 4.340 -0.001 0.000 0.201 70 Q C 2.422 178.026 176.000 -0.660 0.000 0.972 70 Q CA 1.542 57.067 55.803 -0.463 0.000 0.847 70 Q CB -0.359 28.058 28.738 -0.536 0.000 0.903 70 Q HN 0.625 nan 8.270 nan 0.000 0.433 71 S N 0.796 115.895 115.700 -1.002 0.000 2.356 71 S HA -0.214 4.255 4.470 -0.001 0.000 0.223 71 S C 1.895 176.191 174.600 -0.508 0.000 1.032 71 S CA 1.837 59.340 58.200 -1.163 0.000 1.005 71 S CB -0.081 62.490 63.200 -1.049 0.000 0.867 71 S HN 0.580 nan 8.310 nan 0.000 0.449 72 Q N -0.553 119.032 119.800 -0.358 0.000 2.167 72 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 72 Q C 1.891 177.794 176.000 -0.162 0.000 0.970 72 Q CA 1.825 57.504 55.803 -0.207 0.000 0.855 72 Q CB -0.873 27.766 28.738 -0.166 0.000 0.911 72 Q HN 0.389 nan 8.270 nan 0.000 0.438 73 T N 1.668 116.114 114.554 -0.180 0.000 2.737 73 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 73 T C 1.164 175.821 174.700 -0.072 0.000 1.038 73 T CA 1.410 63.445 62.100 -0.108 0.000 1.144 73 T CB -0.294 68.516 68.868 -0.097 0.000 0.866 73 T HN 0.388 nan 8.240 nan 0.000 0.434 74 D N 0.663 121.010 120.400 -0.088 0.000 2.178 74 D HA -0.045 4.594 4.640 -0.001 0.000 0.202 74 D C 2.192 178.487 176.300 -0.008 0.000 0.974 74 D CA 0.611 54.606 54.000 -0.007 0.000 0.841 74 D CB -0.253 40.584 40.800 0.062 0.000 0.953 74 D HN 0.313 nan 8.370 nan 0.000 0.478 75 R N 0.931 121.401 120.500 -0.050 0.000 2.080 75 R HA -0.138 4.201 4.340 -0.001 0.000 0.236 75 R C 2.117 178.399 176.300 -0.029 0.000 1.137 75 R CA 1.304 57.388 56.100 -0.027 0.000 0.943 75 R CB -0.258 30.011 30.300 -0.051 0.000 0.846 75 R HN -0.001 nan 8.270 nan 0.000 0.431 76 V N 1.551 121.436 119.914 -0.049 0.000 2.307 76 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 76 V C 1.719 177.765 176.094 -0.080 0.000 1.045 76 V CA 2.063 64.328 62.300 -0.059 0.000 1.024 76 V CB -0.553 31.235 31.823 -0.058 0.000 0.651 76 V HN 0.374 nan 8.190 nan 0.000 0.449 77 D N 0.008 120.366 120.400 -0.070 0.000 2.182 77 D HA -0.149 4.490 4.640 -0.001 0.000 0.201 77 D C 1.960 178.175 176.300 -0.142 0.000 0.986 77 D CA 0.908 54.841 54.000 -0.111 0.000 0.847 77 D CB -0.214 40.551 40.800 -0.059 0.000 0.942 77 D HN 0.208 nan 8.370 nan 0.000 0.467 78 L N 0.660 121.851 121.223 -0.054 0.000 2.017 78 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 78 L C 2.478 179.309 176.870 -0.066 0.000 1.073 78 L CA 1.740 56.580 54.840 0.000 0.000 0.745 78 L CB -1.344 40.753 42.059 0.064 0.000 0.894 78 L HN 0.082 nan 8.230 nan 0.000 0.432 79 G N -2.366 106.384 108.800 -0.084 0.000 2.408 79 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 79 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 79 G C 1.520 176.298 174.900 -0.203 0.000 1.150 79 G CA 1.161 46.198 45.100 -0.105 0.000 0.776 79 G HN 0.388 nan 8.290 nan 0.000 0.542 80 T N 1.628 116.008 114.554 -0.289 0.000 2.674 80 T HA -0.021 4.328 4.350 -0.001 0.000 0.265 80 T C 2.388 176.602 174.700 -0.809 0.000 1.039 80 T CA 0.833 62.620 62.100 -0.522 0.000 1.150 80 T CB -0.242 68.310 68.868 -0.527 0.000 0.864 80 T HN 0.106 nan 8.240 nan 0.000 0.427 81 L N 0.721 121.539 121.223 -0.675 0.000 2.131 81 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 81 L C 2.870 179.531 176.870 -0.349 0.000 1.092 81 L CA 1.225 55.677 54.840 -0.648 0.000 0.759 81 L CB -0.701 40.836 42.059 -0.869 0.000 0.903 81 L HN 0.226 nan 8.230 nan 0.000 0.435 82 R N 0.676 121.025 120.500 -0.253 0.000 2.081 82 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 82 R C 2.238 178.494 176.300 -0.073 0.000 1.131 82 R CA 1.649 57.675 56.100 -0.123 0.000 0.960 82 R CB -0.371 29.863 30.300 -0.110 0.000 0.856 82 R HN 0.378 nan 8.270 nan 0.000 0.436 83 G N -0.298 108.415 108.800 -0.146 0.000 2.402 83 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.216 83 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.216 83 G C 1.024 175.930 174.900 0.009 0.000 1.162 83 G CA 0.456 45.510 45.100 -0.078 0.000 0.777 83 G HN 0.290 nan 8.290 nan 0.000 0.539 84 Y N -0.043 120.142 120.300 -0.191 0.000 2.207 84 Y HA -0.052 4.497 4.550 -0.001 0.000 0.287 84 Y C 2.140 177.822 175.900 -0.363 0.000 1.156 84 Y CA 0.095 58.002 58.100 -0.322 0.000 1.182 84 Y CB -0.829 37.330 38.460 -0.501 0.000 0.979 84 Y HN 0.305 nan 8.280 nan 0.000 0.521 85 Y N -0.174 120.178 120.300 0.087 0.000 2.461 85 Y HA 0.104 4.654 4.550 -0.000 0.000 0.277 85 Y C 0.464 176.392 175.900 0.046 0.000 1.182 85 Y CA -0.394 57.745 58.100 0.065 0.000 1.276 85 Y CB -1.060 37.449 38.460 0.081 0.000 1.087 85 Y HN 0.173 nan 8.280 nan 0.000 0.519 86 N N 0.863 119.638 118.700 0.125 0.000 2.725 86 N HA -0.243 4.497 4.740 -0.001 0.000 0.251 86 N C -0.646 174.921 175.510 0.095 0.000 1.031 86 N CA 0.266 53.368 53.050 0.086 0.000 0.720 86 N CB -0.881 37.651 38.487 0.074 0.000 0.930 86 N HN 0.495 nan 8.380 nan 0.000 0.543 87 Q N 0.088 119.942 119.800 0.090 0.000 2.214 87 Q HA 0.448 4.788 4.340 -0.001 0.000 0.251 87 Q C 0.243 176.281 176.000 0.064 0.000 0.936 87 Q CA -0.669 55.182 55.803 0.081 0.000 0.894 87 Q CB 1.517 30.276 28.738 0.036 0.000 1.252 87 Q HN 0.282 nan 8.270 nan 0.000 0.448 88 S N 0.511 116.266 115.700 0.090 0.000 2.573 88 S HA -0.084 4.385 4.470 -0.001 0.000 0.277 88 S C 0.591 175.245 174.600 0.090 0.000 1.346 88 S CA 0.022 58.271 58.200 0.081 0.000 1.034 88 S CB 0.687 63.938 63.200 0.084 0.000 0.879 88 S HN 0.752 nan 8.310 nan 0.000 0.528 89 E N 1.143 121.381 120.200 0.064 0.000 2.465 89 E HA 0.027 4.377 4.350 -0.001 0.000 0.191 89 E C 0.108 176.753 176.600 0.074 0.000 1.053 89 E CA 0.057 56.495 56.400 0.063 0.000 0.869 89 E CB 0.132 29.853 29.700 0.035 0.000 0.977 89 E HN 0.658 nan 8.360 nan 0.000 0.483 90 D N -0.294 120.153 120.400 0.078 0.000 2.277 90 D HA 0.021 4.661 4.640 -0.001 0.000 0.209 90 D C 0.844 177.183 176.300 0.065 0.000 0.970 90 D CA 0.397 54.433 54.000 0.060 0.000 0.874 90 D CB 0.025 40.852 40.800 0.044 0.000 0.982 90 D HN 0.172 nan 8.370 nan 0.000 0.504 91 G N 0.217 109.077 108.800 0.100 0.000 2.539 91 G HA2 0.277 4.236 3.960 -0.001 0.000 0.258 91 G HA3 0.277 4.236 3.960 -0.001 0.000 0.258 91 G C -0.189 174.713 174.900 0.004 0.000 1.202 91 G CA -0.209 44.913 45.100 0.037 0.000 0.851 91 G HN 0.059 nan 8.290 nan 0.000 0.556 92 S N -0.222 115.374 115.700 -0.173 0.000 2.537 92 S HA 0.552 5.021 4.470 -0.001 0.000 0.275 92 S C -0.495 173.817 174.600 -0.480 0.000 1.272 92 S CA -0.570 57.530 58.200 -0.166 0.000 1.050 92 S CB 0.331 63.461 63.200 -0.117 0.000 0.961 92 S HN 0.619 nan 8.310 nan 0.000 0.496 93 H N 0.655 119.710 119.070 -0.026 0.000 2.946 93 H HA 0.621 5.176 4.556 -0.000 0.000 0.365 93 H C -0.463 174.817 175.328 -0.082 0.000 1.197 93 H CA -0.587 55.401 56.048 -0.100 0.000 1.131 93 H CB 2.043 31.772 29.762 -0.055 0.000 1.849 93 H HN 0.574 nan 8.280 nan 0.000 0.555 94 T N 1.351 115.862 114.554 -0.071 0.000 2.881 94 T HA 0.574 4.924 4.350 -0.001 0.000 0.290 94 T C -1.103 173.614 174.700 0.029 0.000 1.000 94 T CA -0.629 61.466 62.100 -0.009 0.000 0.978 94 T CB 0.371 69.223 68.868 -0.027 0.000 0.997 94 T HN 0.427 nan 8.240 nan 0.000 0.443 95 I N 4.370 125.024 120.570 0.141 0.000 2.378 95 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 95 I C -0.015 176.223 176.117 0.203 0.000 0.992 95 I CA -0.707 60.710 61.300 0.194 0.000 1.154 95 I CB 1.894 40.017 38.000 0.205 0.000 1.315 95 I HN 0.563 nan 8.210 nan 0.000 0.448 96 Q N 6.411 126.336 119.800 0.208 0.000 2.337 96 Q HA 0.710 5.050 4.340 -0.001 0.000 0.266 96 Q C -1.224 174.939 176.000 0.273 0.000 1.023 96 Q CA -0.634 55.309 55.803 0.233 0.000 0.829 96 Q CB 3.340 32.192 28.738 0.191 0.000 1.306 96 Q HN 0.527 nan 8.270 nan 0.000 0.449 97 I N 2.103 122.858 120.570 0.308 0.000 2.619 97 I HA 0.502 4.671 4.170 -0.001 0.000 0.292 97 I C -1.011 175.207 176.117 0.169 0.000 1.100 97 I CA -0.796 60.687 61.300 0.306 0.000 1.043 97 I CB 2.095 40.357 38.000 0.436 0.000 1.239 97 I HN 0.422 nan 8.210 nan 0.000 0.420 98 M N 7.410 127.083 119.600 0.121 0.000 2.326 98 M HA 0.495 4.974 4.480 -0.001 0.000 0.292 98 M C -2.079 174.254 176.300 0.054 0.000 1.081 98 M CA -0.509 54.708 55.300 -0.139 0.000 0.919 98 M CB 2.006 34.489 32.600 -0.195 0.000 1.634 98 M HN 0.617 nan 8.290 nan 0.000 0.451 99 Y N 1.585 121.814 120.300 -0.119 0.000 2.638 99 Y HA 0.927 5.477 4.550 -0.001 0.000 0.335 99 Y C -0.577 175.411 175.900 0.146 0.000 1.155 99 Y CA -0.404 57.750 58.100 0.090 0.000 1.046 99 Y CB 1.166 39.713 38.460 0.144 0.000 1.303 99 Y HN 0.952 nan 8.280 nan 0.000 0.460 100 G N -0.629 108.466 108.800 0.493 0.000 2.324 100 G HA2 0.477 4.437 3.960 -0.001 0.000 0.293 100 G HA3 0.477 4.437 3.960 -0.001 0.000 0.293 100 G C -1.607 173.581 174.900 0.481 0.000 1.297 100 G CA -0.427 44.926 45.100 0.422 0.000 0.853 100 G HN 1.712 nan 8.290 nan 0.000 0.535 101 c N -1.018 117.810 118.600 0.380 0.000 3.090 101 c HA 0.919 5.489 4.570 -0.001 0.000 0.305 101 c C -1.355 172.867 174.090 0.220 0.000 1.292 101 c CA -1.182 55.337 56.329 0.316 0.000 1.482 101 c CB 1.711 44.407 42.510 0.310 0.000 1.897 101 c HN 0.746 nan 8.230 nan 0.000 0.469 102 D N 0.889 121.336 120.400 0.079 0.000 2.350 102 D HA 0.698 5.338 4.640 -0.001 0.000 0.245 102 D C -0.242 176.021 176.300 -0.061 0.000 1.036 102 D CA -0.089 53.930 54.000 0.031 0.000 0.848 102 D CB 2.114 42.927 40.800 0.022 0.000 1.307 102 D HN 0.947 nan 8.370 nan 0.000 0.469 103 V N -1.381 118.545 119.914 0.019 0.000 2.914 103 V HA 0.978 5.097 4.120 -0.001 0.000 0.314 103 V C 0.541 176.647 176.094 0.020 0.000 1.084 103 V CA -0.867 61.446 62.300 0.022 0.000 0.963 103 V CB 1.584 33.456 31.823 0.081 0.000 1.025 103 V HN 0.491 nan 8.190 nan 0.000 0.432 104 G N 0.930 109.735 108.800 0.008 0.000 2.543 104 G HA2 0.560 4.520 3.960 -0.001 0.000 0.290 104 G HA3 0.560 4.520 3.960 -0.001 0.000 0.290 104 G C -1.823 173.095 174.900 0.031 0.000 1.310 104 G CA -1.265 43.834 45.100 -0.001 0.000 1.025 104 G HN 0.640 nan 8.290 nan 0.000 0.502 105 P HA -0.034 nan 4.420 nan 0.000 0.221 105 P C 0.612 177.936 177.300 0.040 0.000 1.145 105 P CA 1.211 64.330 63.100 0.032 0.000 0.795 105 P CB 0.305 32.008 31.700 0.005 0.000 0.775 106 D N -2.598 117.818 120.400 0.027 0.000 2.360 106 D HA 0.194 4.833 4.640 -0.001 0.000 0.210 106 D C 1.390 177.702 176.300 0.020 0.000 1.047 106 D CA 0.730 54.741 54.000 0.018 0.000 0.854 106 D CB -0.271 40.536 40.800 0.011 0.000 0.936 106 D HN 0.022 nan 8.370 nan 0.000 0.514 107 G N 0.666 109.488 108.800 0.036 0.000 2.141 107 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 107 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 107 G C 0.201 175.127 174.900 0.042 0.000 0.982 107 G CA -0.298 44.822 45.100 0.034 0.000 0.662 107 G HN 0.122 nan 8.290 nan 0.000 0.527 108 R N -0.341 120.186 120.500 0.045 0.000 2.459 108 R HA 0.500 4.840 4.340 -0.001 0.000 0.281 108 R C 0.389 176.750 176.300 0.102 0.000 1.050 108 R CA -1.156 54.987 56.100 0.071 0.000 1.055 108 R CB 0.381 30.714 30.300 0.055 0.000 1.045 108 R HN 0.276 nan 8.270 nan 0.000 0.495 109 F N 2.245 122.192 119.950 -0.005 0.000 2.607 109 F HA -0.037 4.489 4.527 -0.001 0.000 0.374 109 F C 0.553 176.350 175.800 -0.005 0.000 1.104 109 F CA 0.551 58.549 58.000 -0.004 0.000 1.296 109 F CB 0.478 39.466 39.000 -0.020 0.000 1.085 109 F HN 0.418 nan 8.300 nan 0.000 0.584 110 L N 3.946 124.651 121.223 -0.864 0.000 2.641 110 L HA 0.392 4.732 4.340 -0.001 0.000 0.207 110 L C 0.193 176.488 176.870 -0.959 0.000 1.049 110 L CA -0.256 54.206 54.840 -0.629 0.000 0.866 110 L CB 0.216 42.090 42.059 -0.309 0.000 1.264 110 L HN 0.488 nan 8.230 nan 0.000 0.483 111 R N -0.849 118.901 120.500 -1.250 0.000 2.680 111 R HA 0.599 4.939 4.340 -0.001 0.000 0.269 111 R C -1.001 174.943 176.300 -0.593 0.000 1.026 111 R CA -0.496 55.099 56.100 -0.843 0.000 0.889 111 R CB 2.095 32.113 30.300 -0.471 0.000 1.241 111 R HN 0.038 nan 8.270 nan 0.000 0.463 112 G N 0.931 109.554 108.800 -0.295 0.000 2.519 112 G HA2 0.695 4.655 3.960 -0.001 0.000 0.307 112 G HA3 0.695 4.655 3.960 -0.001 0.000 0.307 112 G C -1.737 172.941 174.900 -0.370 0.000 1.266 112 G CA -0.327 44.773 45.100 0.000 0.000 0.970 112 G HN 0.345 nan 8.290 nan 0.000 0.481 113 Y N -0.397 120.023 120.300 0.201 0.000 2.534 113 Y HA 0.796 5.346 4.550 -0.000 0.000 0.345 113 Y C 0.047 176.098 175.900 0.252 0.000 1.031 113 Y CA -1.188 57.020 58.100 0.179 0.000 1.022 113 Y CB 3.062 41.598 38.460 0.126 0.000 1.292 113 Y HN 0.643 nan 8.280 nan 0.000 0.459 114 R N 1.708 122.452 120.500 0.407 0.000 2.658 114 R HA 0.428 4.767 4.340 -0.001 0.000 0.287 114 R C -2.275 174.285 176.300 0.433 0.000 1.209 114 R CA -0.570 55.783 56.100 0.422 0.000 1.046 114 R CB 0.894 31.440 30.300 0.410 0.000 1.247 114 R HN 0.810 nan 8.270 nan 0.000 0.405 115 Q N 2.581 122.608 119.800 0.379 0.000 2.285 115 Q HA 0.428 4.767 4.340 -0.001 0.000 0.269 115 Q C -1.389 174.811 176.000 0.333 0.000 1.030 115 Q CA -1.061 54.951 55.803 0.349 0.000 0.788 115 Q CB 2.832 31.731 28.738 0.269 0.000 1.266 115 Q HN 0.512 nan 8.270 nan 0.000 0.438 116 D N 1.041 121.660 120.400 0.364 0.000 2.252 116 D HA 0.752 5.392 4.640 -0.001 0.000 0.245 116 D C -1.075 175.429 176.300 0.340 0.000 1.009 116 D CA -0.409 53.803 54.000 0.354 0.000 0.870 116 D CB 1.831 42.872 40.800 0.403 0.000 1.251 116 D HN 0.558 nan 8.370 nan 0.000 0.460 117 A N 1.099 124.097 122.820 0.295 0.000 2.469 117 A HA 0.676 4.995 4.320 -0.001 0.000 0.299 117 A C -1.888 175.857 177.584 0.268 0.000 1.098 117 A CA -0.695 51.511 52.037 0.282 0.000 0.737 117 A CB 1.280 20.403 19.000 0.205 0.000 1.312 117 A HN 0.498 nan 8.150 nan 0.000 0.414 118 Y N 0.942 121.307 120.300 0.109 0.000 2.346 118 Y HA 0.427 4.977 4.550 -0.000 0.000 0.332 118 Y C -0.471 175.442 175.900 0.023 0.000 0.985 118 Y CA -0.933 57.176 58.100 0.016 0.000 1.112 118 Y CB 1.227 39.663 38.460 -0.040 0.000 1.170 118 Y HN 0.874 nan 8.280 nan 0.000 0.447 119 D N 4.691 124.781 120.400 -0.516 0.000 2.689 119 D HA -0.182 4.458 4.640 -0.001 0.000 0.237 119 D C 1.189 177.398 176.300 -0.151 0.000 1.148 119 D CA 1.974 55.740 54.000 -0.389 0.000 0.656 119 D CB -1.071 39.417 40.800 -0.521 0.000 1.050 119 D HN 1.282 nan 8.370 nan 0.000 0.426 120 G N -0.231 108.533 108.800 -0.060 0.000 2.168 120 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.263 120 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.263 120 G C 0.280 175.201 174.900 0.035 0.000 0.977 120 G CA 1.233 46.332 45.100 -0.003 0.000 0.659 120 G HN 0.785 nan 8.290 nan 0.000 0.533 121 K N -0.268 120.169 120.400 0.062 0.000 2.395 121 K HA 0.663 4.982 4.320 -0.001 0.000 0.247 121 K C -1.033 175.670 176.600 0.171 0.000 0.973 121 K CA -1.159 55.188 56.287 0.100 0.000 0.828 121 K CB 1.679 34.231 32.500 0.087 0.000 1.272 121 K HN -0.125 nan 8.250 nan 0.000 0.439 122 D N 1.140 121.638 120.400 0.163 0.000 2.525 122 D HA -0.045 4.595 4.640 -0.001 0.000 0.235 122 D C -0.352 176.108 176.300 0.267 0.000 1.137 122 D CA 0.433 54.550 54.000 0.196 0.000 0.868 122 D CB 0.331 41.218 40.800 0.145 0.000 1.180 122 D HN 0.610 nan 8.370 nan 0.000 0.465 123 Y N 2.630 123.022 120.300 0.153 0.000 2.740 123 Y HA 0.410 4.959 4.550 -0.001 0.000 0.257 123 Y C 0.120 176.065 175.900 0.076 0.000 1.064 123 Y CA 0.067 58.252 58.100 0.141 0.000 1.351 123 Y CB 0.621 39.178 38.460 0.162 0.000 1.439 123 Y HN 0.431 nan 8.280 nan 0.000 0.488 124 I N 0.347 120.987 120.570 0.117 0.000 2.918 124 I HA 0.648 4.818 4.170 -0.001 0.000 0.301 124 I C -1.926 174.360 176.117 0.282 0.000 1.312 124 I CA -0.921 60.398 61.300 0.031 0.000 1.007 124 I CB 2.113 39.962 38.000 -0.251 0.000 1.281 124 I HN 0.200 nan 8.210 nan 0.000 0.440 125 A N 5.098 128.156 122.820 0.396 0.000 2.612 125 A HA 0.660 4.980 4.320 -0.001 0.000 0.293 125 A C -2.124 175.827 177.584 0.613 0.000 1.075 125 A CA -0.522 51.816 52.037 0.502 0.000 0.680 125 A CB 1.640 20.833 19.000 0.322 0.000 1.279 125 A HN 0.666 nan 8.150 nan 0.000 0.411 126 L N 1.544 123.059 121.223 0.486 0.000 2.326 126 L HA 0.403 4.742 4.340 -0.001 0.000 0.278 126 L C -0.006 176.866 176.870 0.004 0.000 1.092 126 L CA -0.264 54.578 54.840 0.004 0.000 0.810 126 L CB 0.512 42.423 42.059 -0.247 0.000 1.153 126 L HN 0.699 nan 8.230 nan 0.000 0.439 127 N N 3.028 121.677 118.700 -0.086 0.000 2.444 127 N HA 0.008 4.748 4.740 -0.001 0.000 0.255 127 N C 0.802 176.273 175.510 -0.066 0.000 1.255 127 N CA -0.297 52.730 53.050 -0.040 0.000 0.933 127 N CB 0.613 39.071 38.487 -0.048 0.000 1.143 127 N HN 0.628 nan 8.380 nan 0.000 0.453 128 E N 0.733 120.909 120.200 -0.040 0.000 2.187 128 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 128 E C 0.627 177.187 176.600 -0.066 0.000 1.004 128 E CA 1.406 57.766 56.400 -0.066 0.000 0.813 128 E CB -0.083 29.593 29.700 -0.040 0.000 0.736 128 E HN 0.625 nan 8.360 nan 0.000 0.468 129 D N -0.215 120.150 120.400 -0.059 0.000 2.363 129 D HA -0.130 4.510 4.640 -0.001 0.000 0.220 129 D C 1.144 177.396 176.300 -0.081 0.000 0.994 129 D CA 0.142 54.110 54.000 -0.054 0.000 0.890 129 D CB -0.460 40.310 40.800 -0.050 0.000 0.906 129 D HN 0.194 nan 8.370 nan 0.000 0.530 130 L N -1.555 119.594 121.223 -0.123 0.000 4.179 130 L HA -0.310 4.030 4.340 -0.001 0.000 0.418 130 L C 1.138 177.877 176.870 -0.219 0.000 1.168 130 L CA 0.623 55.356 54.840 -0.177 0.000 0.972 130 L CB -1.697 40.296 42.059 -0.109 0.000 2.005 130 L HN 0.184 nan 8.230 nan 0.000 0.935 131 R N -0.622 119.754 120.500 -0.208 0.000 2.316 131 R HA 0.217 4.557 4.340 -0.001 0.000 0.201 131 R C 0.847 177.011 176.300 -0.227 0.000 0.888 131 R CA 0.854 56.848 56.100 -0.177 0.000 1.041 131 R CB 0.840 31.082 30.300 -0.097 0.000 1.115 131 R HN 0.543 nan 8.270 nan 0.000 0.559 132 S N -1.188 114.326 115.700 -0.309 0.000 2.671 132 S HA 0.519 4.989 4.470 -0.001 0.000 0.277 132 S C -1.592 172.763 174.600 -0.407 0.000 1.165 132 S CA -1.105 56.918 58.200 -0.295 0.000 0.822 132 S CB 1.121 64.279 63.200 -0.070 0.000 1.150 132 S HN 0.187 nan 8.310 nan 0.000 0.479 133 W N 0.157 121.516 121.300 0.098 0.000 2.647 133 W HA 0.665 5.325 4.660 -0.001 0.000 0.353 133 W C -0.424 176.129 176.519 0.057 0.000 1.080 133 W CA -0.595 56.818 57.345 0.114 0.000 1.208 133 W CB 1.782 31.346 29.460 0.172 0.000 1.396 133 W HN 0.578 nan 8.180 nan 0.000 0.573 134 T N 2.279 117.015 114.554 0.303 0.000 2.809 134 T HA 0.588 4.937 4.350 -0.001 0.000 0.296 134 T C -0.312 174.451 174.700 0.106 0.000 1.015 134 T CA -0.469 61.725 62.100 0.157 0.000 0.954 134 T CB 0.530 69.470 68.868 0.121 0.000 0.950 134 T HN 0.506 nan 8.240 nan 0.000 0.450 135 A N 2.286 125.116 122.820 0.018 0.000 2.328 135 A HA 0.714 5.034 4.320 -0.001 0.000 0.284 135 A C 1.410 178.944 177.584 -0.084 0.000 1.160 135 A CA -0.477 51.494 52.037 -0.110 0.000 0.818 135 A CB 0.350 19.236 19.000 -0.189 0.000 1.087 135 A HN 0.957 nan 8.150 nan 0.000 0.504 136 A N 2.150 124.911 122.820 -0.098 0.000 2.119 136 A HA 0.308 4.628 4.320 -0.001 0.000 0.217 136 A C 0.608 178.181 177.584 -0.018 0.000 1.153 136 A CA 1.609 53.633 52.037 -0.021 0.000 0.692 136 A CB -0.407 18.616 19.000 0.037 0.000 0.799 136 A HN 0.979 nan 8.150 nan 0.000 0.458 137 D N -4.758 115.596 120.400 -0.075 0.000 2.779 137 D HA 0.252 4.892 4.640 -0.001 0.000 0.331 137 D C 0.460 176.689 176.300 -0.120 0.000 1.331 137 D CA -0.679 53.296 54.000 -0.042 0.000 0.866 137 D CB -0.267 40.571 40.800 0.062 0.000 1.409 137 D HN -0.197 nan 8.370 nan 0.000 0.486 138 M N 0.149 119.688 119.600 -0.101 0.000 2.149 138 M HA -0.012 4.468 4.480 -0.001 0.000 0.261 138 M C 2.042 178.176 176.300 -0.278 0.000 1.064 138 M CA 2.135 57.338 55.300 -0.162 0.000 1.102 138 M CB -1.708 30.818 32.600 -0.124 0.000 1.369 138 M HN 0.689 nan 8.290 nan 0.000 0.408 139 A N 0.294 122.927 122.820 -0.311 0.000 1.858 139 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 139 A C 2.423 179.719 177.584 -0.480 0.000 1.190 139 A CA 2.232 53.976 52.037 -0.488 0.000 0.617 139 A CB -1.060 17.555 19.000 -0.640 0.000 0.827 139 A HN 0.483 nan 8.150 nan 0.000 0.443 140 A N -1.343 121.160 122.820 -0.528 0.000 2.070 140 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 140 A C 2.054 179.308 177.584 -0.549 0.000 1.159 140 A CA 2.027 53.537 52.037 -0.879 0.000 0.656 140 A CB -0.443 17.926 19.000 -1.053 0.000 0.800 140 A HN 0.547 nan 8.150 nan 0.000 0.453 141 Q N 0.012 119.576 119.800 -0.394 0.000 2.119 141 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 141 Q C 1.718 177.535 176.000 -0.305 0.000 0.972 141 Q CA 1.599 57.230 55.803 -0.288 0.000 0.847 141 Q CB -0.425 28.182 28.738 -0.219 0.000 0.903 141 Q HN 0.732 nan 8.270 nan 0.000 0.433 142 I N -0.650 119.680 120.570 -0.401 0.000 2.226 142 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 142 I C 1.959 177.890 176.117 -0.310 0.000 1.100 142 I CA 1.513 62.572 61.300 -0.401 0.000 1.374 142 I CB -0.417 37.142 38.000 -0.736 0.000 1.057 142 I HN 0.195 nan 8.210 nan 0.000 0.413 143 T N 0.409 114.749 114.554 -0.357 0.000 2.737 143 T HA -0.223 4.126 4.350 -0.001 0.000 0.265 143 T C 1.926 176.272 174.700 -0.591 0.000 1.038 143 T CA 1.427 63.257 62.100 -0.450 0.000 1.144 143 T CB -0.191 68.355 68.868 -0.538 0.000 0.866 143 T HN 0.285 nan 8.240 nan 0.000 0.434 144 K N 0.966 121.069 120.400 -0.497 0.000 2.074 144 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 144 K C 2.451 178.991 176.600 -0.101 0.000 1.048 144 K CA 1.348 57.453 56.287 -0.304 0.000 0.926 144 K CB -0.061 32.344 32.500 -0.159 0.000 0.713 144 K HN 0.219 nan 8.250 nan 0.000 0.444 145 R N 0.385 120.818 120.500 -0.110 0.000 2.096 145 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 145 R C 2.350 178.648 176.300 -0.003 0.000 1.127 145 R CA 1.617 57.691 56.100 -0.043 0.000 0.968 145 R CB -0.100 30.157 30.300 -0.070 0.000 0.861 145 R HN 0.210 nan 8.270 nan 0.000 0.440 146 K N -0.628 119.762 120.400 -0.017 0.000 2.097 146 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 146 K C 1.759 178.488 176.600 0.216 0.000 1.050 146 K CA 1.079 57.409 56.287 0.071 0.000 0.938 146 K CB -0.022 32.521 32.500 0.071 0.000 0.718 146 K HN 0.200 nan 8.250 nan 0.000 0.442 147 W N 1.814 123.040 121.300 -0.124 0.000 2.436 147 W HA -0.032 4.628 4.660 -0.001 0.000 0.284 147 W C 1.761 178.284 176.519 0.006 0.000 1.225 147 W CA 0.497 57.763 57.345 -0.131 0.000 1.271 147 W CB -0.551 28.636 29.460 -0.454 0.000 1.114 147 W HN 0.169 nan 8.180 nan 0.000 0.559 148 E N -0.100 120.237 120.200 0.229 0.000 2.047 148 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 148 E C 2.331 178.892 176.600 -0.065 0.000 0.987 148 E CA 1.550 58.028 56.400 0.129 0.000 0.799 148 E CB -0.451 29.311 29.700 0.104 0.000 0.752 148 E HN 0.094 nan 8.360 nan 0.000 0.449 149 A N 0.974 123.771 122.820 -0.039 0.000 2.019 149 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 149 A C 2.195 179.707 177.584 -0.120 0.000 1.164 149 A CA 1.513 53.492 52.037 -0.097 0.000 0.644 149 A CB -0.326 18.665 19.000 -0.016 0.000 0.805 149 A HN 0.270 nan 8.150 nan 0.000 0.449 150 A N -2.444 120.361 122.820 -0.025 0.000 2.275 150 A HA 0.237 4.556 4.320 -0.001 0.000 0.212 150 A C 0.734 178.389 177.584 0.118 0.000 1.201 150 A CA 0.518 52.584 52.037 0.048 0.000 0.843 150 A CB -0.484 18.547 19.000 0.051 0.000 0.873 150 A HN 0.606 nan 8.150 nan 0.000 0.492 151 H N -2.483 116.640 119.070 0.087 0.000 2.862 151 H HA -0.238 4.317 4.556 -0.001 0.000 0.290 151 H C 1.542 176.915 175.328 0.076 0.000 1.211 151 H CA 0.671 56.768 56.048 0.081 0.000 1.140 151 H CB -1.793 27.992 29.762 0.039 0.000 1.341 151 H HN 0.650 nan 8.280 nan 0.000 0.392 152 A N 0.531 123.445 122.820 0.158 0.000 1.978 152 A HA 0.023 4.342 4.320 -0.001 0.000 0.220 152 A C 2.546 180.292 177.584 0.271 0.000 1.170 152 A CA 1.982 54.064 52.037 0.076 0.000 0.636 152 A CB -0.494 18.343 19.000 -0.272 0.000 0.810 152 A HN 0.602 nan 8.150 nan 0.000 0.448 153 A N -0.177 122.867 122.820 0.373 0.000 1.933 153 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 153 A C 1.877 179.451 177.584 -0.018 0.000 1.175 153 A CA 1.921 53.973 52.037 0.025 0.000 0.628 153 A CB -0.430 18.471 19.000 -0.165 0.000 0.814 153 A HN 0.536 nan 8.150 nan 0.000 0.444 154 E N -0.579 119.654 120.200 0.055 0.000 2.107 154 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 154 E C 2.188 178.796 176.600 0.013 0.000 0.982 154 E CA 1.222 57.638 56.400 0.025 0.000 0.809 154 E CB -0.228 29.508 29.700 0.059 0.000 0.756 154 E HN 0.772 nan 8.360 nan 0.000 0.459 155 Q N 0.382 120.200 119.800 0.030 0.000 2.079 155 Q HA -0.253 4.087 4.340 -0.001 0.000 0.200 155 Q C 2.067 178.080 176.000 0.022 0.000 0.974 155 Q CA 1.437 57.246 55.803 0.010 0.000 0.840 155 Q CB 0.068 28.797 28.738 -0.014 0.000 0.898 155 Q HN 0.139 nan 8.270 nan 0.000 0.430 156 Q N 0.898 120.714 119.800 0.026 0.000 2.020 156 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 156 Q C 2.067 178.109 176.000 0.069 0.000 0.982 156 Q CA 1.960 57.797 55.803 0.057 0.000 0.838 156 Q CB -0.326 28.457 28.738 0.074 0.000 0.899 156 Q HN 0.302 nan 8.270 nan 0.000 0.423 157 R N -0.559 119.934 120.500 -0.012 0.000 2.103 157 R HA -0.204 4.136 4.340 -0.001 0.000 0.242 157 R C 1.975 178.230 176.300 -0.074 0.000 1.142 157 R CA 1.585 57.648 56.100 -0.062 0.000 0.960 157 R CB -0.486 29.754 30.300 -0.100 0.000 0.858 157 R HN 0.334 nan 8.270 nan 0.000 0.439 158 A N 0.004 122.805 122.820 -0.033 0.000 1.940 158 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 158 A C 1.995 179.582 177.584 0.006 0.000 1.176 158 A CA 1.477 53.496 52.037 -0.031 0.000 0.631 158 A CB -0.797 18.200 19.000 -0.004 0.000 0.814 158 A HN 0.667 nan 8.150 nan 0.000 0.446 159 Y N 0.328 120.604 120.300 -0.039 0.000 2.184 159 Y HA -0.046 4.504 4.550 -0.001 0.000 0.290 159 Y C 1.895 177.821 175.900 0.043 0.000 1.129 159 Y CA 1.564 59.664 58.100 0.000 0.000 1.144 159 Y CB -0.406 38.043 38.460 -0.019 0.000 0.995 159 Y HN 0.174 nan 8.280 nan 0.000 0.513 160 L N 0.304 121.455 121.223 -0.119 0.000 2.079 160 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 160 L C 1.980 178.754 176.870 -0.160 0.000 1.081 160 L CA 1.989 56.760 54.840 -0.114 0.000 0.752 160 L CB -0.476 41.657 42.059 0.124 0.000 0.896 160 L HN 0.341 nan 8.230 nan 0.000 0.433 161 E N -0.920 119.080 120.200 -0.333 0.000 2.474 161 E HA 0.039 4.389 4.350 -0.001 0.000 0.194 161 E C 1.566 178.014 176.600 -0.254 0.000 1.041 161 E CA 0.371 56.455 56.400 -0.528 0.000 0.874 161 E CB 0.364 29.612 29.700 -0.752 0.000 0.914 161 E HN 0.525 nan 8.360 nan 0.000 0.498 162 G N 1.009 109.694 108.800 -0.191 0.000 2.601 162 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.214 162 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.214 162 G C 1.269 176.133 174.900 -0.060 0.000 2.067 162 G CA -0.233 44.807 45.100 -0.100 0.000 0.774 162 G HN -0.096 nan 8.290 nan 0.000 0.729 163 R N 0.023 120.514 120.500 -0.014 0.000 2.105 163 R HA -0.086 4.253 4.340 -0.001 0.000 0.239 163 R C 2.462 178.819 176.300 0.094 0.000 1.135 163 R CA 1.102 57.293 56.100 0.152 0.000 0.967 163 R CB -1.675 28.823 30.300 0.331 0.000 0.861 163 R HN 0.423 nan 8.270 nan 0.000 0.442 164 c N 0.300 118.692 118.600 -0.347 0.000 2.413 164 c HA -0.081 4.488 4.570 -0.001 0.000 0.277 164 c C 2.796 176.934 174.090 0.081 0.000 1.228 164 c CA 0.902 57.124 56.329 -0.178 0.000 1.731 164 c CB -0.844 41.437 42.510 -0.382 0.000 2.042 164 c HN 0.278 nan 8.230 nan 0.000 0.468 165 V N 0.864 120.803 119.914 0.042 0.000 2.358 165 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 165 V C 2.520 178.630 176.094 0.027 0.000 1.047 165 V CA 2.385 64.735 62.300 0.084 0.000 1.035 165 V CB -0.875 31.011 31.823 0.105 0.000 0.658 165 V HN 0.680 nan 8.190 nan 0.000 0.452 166 E N -0.991 119.208 120.200 -0.001 0.000 2.051 166 E HA -0.274 4.076 4.350 -0.001 0.000 0.192 166 E C 2.066 178.516 176.600 -0.250 0.000 0.991 166 E CA 1.986 58.316 56.400 -0.117 0.000 0.799 166 E CB -0.212 29.417 29.700 -0.119 0.000 0.748 166 E HN 0.704 nan 8.360 nan 0.000 0.449 167 W N 0.522 121.734 121.300 -0.147 0.000 2.436 167 W HA -0.056 4.603 4.660 -0.001 0.000 0.284 167 W C 2.207 178.415 176.519 -0.519 0.000 1.225 167 W CA 0.348 57.466 57.345 -0.379 0.000 1.271 167 W CB -0.380 28.908 29.460 -0.287 0.000 1.114 167 W HN 0.227 nan 8.180 nan 0.000 0.559 168 L N 1.238 122.481 121.223 0.033 0.000 2.012 168 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 168 L C 2.290 179.124 176.870 -0.061 0.000 1.073 168 L CA 1.933 56.827 54.840 0.090 0.000 0.748 168 L CB -0.989 41.163 42.059 0.155 0.000 0.891 168 L HN -0.059 nan 8.230 nan 0.000 0.431 169 R N -0.694 119.743 120.500 -0.104 0.000 2.091 169 R HA -0.190 4.149 4.340 -0.001 0.000 0.238 169 R C 2.491 178.662 176.300 -0.215 0.000 1.136 169 R CA 1.761 57.774 56.100 -0.144 0.000 0.959 169 R CB -0.427 29.795 30.300 -0.129 0.000 0.856 169 R HN 0.418 nan 8.270 nan 0.000 0.437 170 R N -0.150 120.154 120.500 -0.326 0.000 2.092 170 R HA -0.156 4.184 4.340 -0.001 0.000 0.231 170 R C 1.868 178.039 176.300 -0.214 0.000 1.119 170 R CA 1.414 57.297 56.100 -0.362 0.000 0.970 170 R CB -0.112 29.798 30.300 -0.650 0.000 0.864 170 R HN 0.194 nan 8.270 nan 0.000 0.440 171 Y N 0.681 120.896 120.300 -0.141 0.000 2.200 171 Y HA -0.134 4.416 4.550 -0.000 0.000 0.290 171 Y C 2.088 177.655 175.900 -0.555 0.000 1.137 171 Y CA 0.801 58.717 58.100 -0.307 0.000 1.163 171 Y CB -0.588 37.684 38.460 -0.313 0.000 0.988 171 Y HN 0.028 nan 8.280 nan 0.000 0.518 172 L N -0.508 120.551 121.223 -0.273 0.000 2.131 172 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 172 L C 2.456 179.143 176.870 -0.306 0.000 1.092 172 L CA 1.224 55.844 54.840 -0.367 0.000 0.759 172 L CB -0.314 41.527 42.059 -0.362 0.000 0.903 172 L HN 0.162 nan 8.230 nan 0.000 0.435 173 E N 0.113 120.176 120.200 -0.229 0.000 2.033 173 E HA -0.106 4.244 4.350 -0.001 0.000 0.189 173 E C 1.940 178.449 176.600 -0.152 0.000 0.979 173 E CA 0.706 57.004 56.400 -0.169 0.000 0.802 173 E CB -0.149 29.466 29.700 -0.142 0.000 0.763 173 E HN 0.445 nan 8.360 nan 0.000 0.449 174 N N 0.143 118.763 118.700 -0.133 0.000 2.272 174 N HA -0.107 4.633 4.740 -0.001 0.000 0.185 174 N C 1.321 176.776 175.510 -0.092 0.000 1.014 174 N CA 1.315 54.338 53.050 -0.046 0.000 0.870 174 N CB -0.158 38.388 38.487 0.099 0.000 0.975 174 N HN 0.126 nan 8.380 nan 0.000 0.433 175 G N 0.641 109.216 108.800 -0.374 0.000 4.144 175 G HA2 0.073 4.032 3.960 -0.001 0.000 0.297 175 G HA3 0.073 4.032 3.960 -0.001 0.000 0.297 175 G C 1.103 175.770 174.900 -0.389 0.000 1.090 175 G CA -0.340 44.454 45.100 -0.511 0.000 0.870 175 G HN 0.280 nan 8.290 nan 0.000 0.532 176 K N 0.513 120.766 120.400 -0.245 0.000 2.044 176 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 176 K C 1.551 178.087 176.600 -0.106 0.000 1.049 176 K CA 1.629 57.813 56.287 -0.172 0.000 0.927 176 K CB -0.099 32.331 32.500 -0.116 0.000 0.713 176 K HN 0.170 nan 8.250 nan 0.000 0.443 177 E N 0.705 120.863 120.200 -0.070 0.000 2.209 177 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 177 E C 2.018 178.602 176.600 -0.027 0.000 0.993 177 E CA 2.100 58.482 56.400 -0.029 0.000 0.819 177 E CB -0.227 29.470 29.700 -0.006 0.000 0.745 177 E HN 0.750 nan 8.360 nan 0.000 0.477 178 T N -2.904 111.619 114.554 -0.052 0.000 3.018 178 T HA 0.188 4.538 4.350 -0.001 0.000 0.246 178 T C 1.786 176.441 174.700 -0.076 0.000 1.026 178 T CA -0.136 61.942 62.100 -0.037 0.000 1.081 178 T CB -0.121 68.781 68.868 0.057 0.000 0.970 178 T HN 0.022 nan 8.240 nan 0.000 0.475 179 L N 0.359 121.497 121.223 -0.143 0.000 2.202 179 L HA 0.234 4.574 4.340 -0.001 0.000 0.205 179 L C 1.334 178.227 176.870 0.038 0.000 1.083 179 L CA 0.687 55.471 54.840 -0.094 0.000 0.790 179 L CB -0.244 41.629 42.059 -0.310 0.000 0.942 179 L HN 0.252 nan 8.230 nan 0.000 0.452 180 Q N 1.862 121.655 119.800 -0.011 0.000 2.835 180 Q HA 0.231 4.571 4.340 -0.001 0.000 0.235 180 Q C -0.523 175.540 176.000 0.105 0.000 1.313 180 Q CA -0.109 55.743 55.803 0.082 0.000 1.053 180 Q CB 0.286 29.034 28.738 0.016 0.000 1.443 180 Q HN 0.345 nan 8.270 nan 0.000 0.576 181 R N -1.099 119.507 120.500 0.177 0.000 2.710 181 R HA 0.646 4.986 4.340 -0.001 0.000 0.270 181 R C -1.303 175.173 176.300 0.292 0.000 1.021 181 R CA -0.766 55.437 56.100 0.170 0.000 0.889 181 R CB 1.351 31.709 30.300 0.097 0.000 1.243 181 R HN 0.171 nan 8.270 nan 0.000 0.464 182 T N -0.971 113.736 114.554 0.256 0.000 2.991 182 T HA 0.399 4.749 4.350 -0.001 0.000 0.303 182 T C -1.320 173.555 174.700 0.292 0.000 1.015 182 T CA -0.931 61.362 62.100 0.323 0.000 1.007 182 T CB 1.637 70.639 68.868 0.224 0.000 1.034 182 T HN 0.515 nan 8.240 nan 0.000 0.446 183 D N 5.536 126.156 120.400 0.368 0.000 2.441 183 D HA 0.364 5.004 4.640 -0.001 0.000 0.231 183 D C -2.272 174.164 176.300 0.228 0.000 1.073 183 D CA -1.365 52.790 54.000 0.259 0.000 0.850 183 D CB 2.145 43.086 40.800 0.235 0.000 1.062 183 D HN 0.416 nan 8.370 nan 0.000 0.524 184 P HA 0.172 nan 4.420 nan 0.000 0.269 184 P C -2.661 174.638 177.300 -0.000 0.000 1.215 184 P CA -1.246 61.894 63.100 0.068 0.000 0.780 184 P CB 0.076 31.837 31.700 0.101 0.000 0.898 185 P HA 0.192 nan 4.420 nan 0.000 0.271 185 P C -0.329 177.026 177.300 0.091 0.000 1.216 185 P CA 0.227 63.349 63.100 0.037 0.000 0.776 185 P CB 0.373 31.985 31.700 -0.147 0.000 0.881 186 K N 1.373 121.870 120.400 0.161 0.000 2.234 186 K HA 0.429 4.749 4.320 -0.001 0.000 0.277 186 K C 0.230 176.956 176.600 0.210 0.000 1.038 186 K CA -0.313 56.059 56.287 0.142 0.000 0.888 186 K CB 1.029 33.601 32.500 0.121 0.000 1.091 186 K HN 0.364 nan 8.250 nan 0.000 0.467 187 T N 2.386 117.050 114.554 0.183 0.000 2.949 187 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 187 T C -1.276 173.624 174.700 0.333 0.000 1.034 187 T CA -0.443 61.794 62.100 0.228 0.000 1.018 187 T CB 0.729 69.657 68.868 0.101 0.000 1.135 187 T HN 0.873 nan 8.240 nan 0.000 0.532 188 H N 0.538 119.710 119.070 0.170 0.000 2.905 188 H HA 0.272 4.828 4.556 -0.001 0.000 0.260 188 H C -2.260 173.247 175.328 0.297 0.000 1.403 188 H CA -0.897 55.258 56.048 0.178 0.000 1.290 188 H CB 0.030 29.868 29.762 0.128 0.000 1.840 188 H HN 0.620 nan 8.280 nan 0.000 0.466 189 M N 1.943 121.689 119.600 0.242 0.000 2.535 189 M HA 0.497 4.976 4.480 -0.001 0.000 0.314 189 M C 0.106 176.692 176.300 0.476 0.000 1.153 189 M CA -0.623 54.879 55.300 0.337 0.000 0.924 189 M CB 2.483 35.399 32.600 0.528 0.000 1.710 189 M HN 0.854 nan 8.290 nan 0.000 0.451 190 T N -2.487 112.304 114.554 0.395 0.000 2.807 190 T HA 0.805 5.154 4.350 -0.001 0.000 0.277 190 T C -1.073 173.725 174.700 0.163 0.000 1.006 190 T CA -0.785 61.455 62.100 0.234 0.000 1.006 190 T CB 1.583 70.479 68.868 0.048 0.000 1.274 190 T HN 0.830 nan 8.240 nan 0.000 0.569 191 H N -0.749 118.128 119.070 -0.322 0.000 3.123 191 H HA 0.418 4.974 4.556 -0.001 0.000 0.346 191 H C -1.785 173.232 175.328 -0.518 0.000 1.138 191 H CA -0.803 54.981 56.048 -0.440 0.000 1.273 191 H CB 0.640 30.203 29.762 -0.331 0.000 1.926 191 H HN 0.788 nan 8.280 nan 0.000 0.524 192 H N 2.240 121.269 119.070 -0.068 0.000 2.823 192 H HA 0.264 4.820 4.556 -0.000 0.000 0.332 192 H C -2.813 172.458 175.328 -0.095 0.000 0.980 192 H CA -2.079 53.918 56.048 -0.084 0.000 1.286 192 H CB 2.217 31.921 29.762 -0.098 0.000 1.541 192 H HN 0.351 nan 8.280 nan 0.000 0.521 193 P HA 0.086 nan 4.420 nan 0.000 0.267 193 P C 1.250 178.530 177.300 -0.033 0.000 1.328 193 P CA 0.083 63.170 63.100 -0.021 0.000 0.990 193 P CB 0.205 31.905 31.700 0.000 0.000 1.168 194 I N 1.868 122.395 120.570 -0.072 0.000 2.756 194 I HA -0.139 4.030 4.170 -0.001 0.000 0.262 194 I C 0.463 176.529 176.117 -0.086 0.000 1.225 194 I CA 1.151 62.403 61.300 -0.080 0.000 1.472 194 I CB 0.306 38.241 38.000 -0.108 0.000 1.094 194 I HN 0.358 nan 8.210 nan 0.000 0.454 195 S N -0.758 114.880 115.700 -0.104 0.000 3.047 195 S HA 0.162 4.632 4.470 -0.001 0.000 0.308 195 S C -0.069 174.516 174.600 -0.025 0.000 1.245 195 S CA -0.054 58.107 58.200 -0.066 0.000 1.109 195 S CB 0.463 63.577 63.200 -0.143 0.000 1.417 195 S HN 0.214 nan 8.310 nan 0.000 0.555 196 D N 0.233 120.682 120.400 0.083 0.000 2.389 196 D HA 0.071 4.710 4.640 -0.001 0.000 0.206 196 D C 1.045 177.421 176.300 0.126 0.000 1.055 196 D CA 0.775 54.833 54.000 0.096 0.000 0.856 196 D CB -0.566 40.298 40.800 0.106 0.000 0.957 196 D HN 0.783 nan 8.370 nan 0.000 0.509 197 H N -0.831 118.222 119.070 -0.028 0.000 2.674 197 H HA 0.500 5.056 4.556 -0.001 0.000 0.274 197 H C -0.321 174.978 175.328 -0.047 0.000 1.121 197 H CA -0.344 55.685 56.048 -0.032 0.000 1.132 197 H CB 0.468 30.216 29.762 -0.024 0.000 1.606 197 H HN 0.080 nan 8.280 nan 0.000 0.558 198 E N 0.145 120.160 120.200 -0.309 0.000 2.456 198 E HA 0.761 5.111 4.350 -0.001 0.000 0.278 198 E C -1.362 175.104 176.600 -0.223 0.000 1.034 198 E CA -1.092 55.131 56.400 -0.294 0.000 0.846 198 E CB 2.579 32.042 29.700 -0.395 0.000 1.460 198 E HN 0.283 nan 8.360 nan 0.000 0.463 199 A N 0.164 122.843 122.820 -0.235 0.000 2.567 199 A HA 0.592 4.912 4.320 -0.001 0.000 0.291 199 A C -1.513 175.910 177.584 -0.268 0.000 1.048 199 A CA -0.627 51.280 52.037 -0.217 0.000 0.661 199 A CB 1.848 20.709 19.000 -0.231 0.000 1.288 199 A HN 0.307 nan 8.150 nan 0.000 0.424 200 T N 1.702 116.117 114.554 -0.232 0.000 2.786 200 T HA 0.566 4.916 4.350 -0.001 0.000 0.283 200 T C -0.660 173.837 174.700 -0.339 0.000 0.992 200 T CA -0.141 61.797 62.100 -0.270 0.000 0.954 200 T CB 0.410 69.191 68.868 -0.146 0.000 0.934 200 T HN 0.450 nan 8.240 nan 0.000 0.440 201 L N 3.913 124.855 121.223 -0.467 0.000 2.257 201 L HA 0.556 4.896 4.340 -0.001 0.000 0.290 201 L C 0.457 177.230 176.870 -0.161 0.000 1.044 201 L CA -0.669 53.923 54.840 -0.413 0.000 0.810 201 L CB 1.048 42.679 42.059 -0.714 0.000 1.193 201 L HN 0.379 nan 8.230 nan 0.000 0.425 202 R N 3.055 123.560 120.500 0.009 0.000 2.445 202 R HA 0.444 4.783 4.340 -0.001 0.000 0.308 202 R C -1.255 175.145 176.300 0.167 0.000 0.961 202 R CA -0.456 55.669 56.100 0.041 0.000 0.862 202 R CB 1.712 31.814 30.300 -0.330 0.000 1.144 202 R HN 0.668 nan 8.270 nan 0.000 0.447 203 c N 6.409 125.123 118.600 0.189 0.000 2.281 203 c HA 0.564 5.134 4.570 -0.001 0.000 0.325 203 c C -1.018 173.001 174.090 -0.118 0.000 1.282 203 c CA -0.662 55.665 56.329 -0.004 0.000 1.640 203 c CB -0.510 41.814 42.510 -0.310 0.000 2.288 203 c HN 0.893 nan 8.230 nan 0.000 0.507 204 W N 4.092 125.336 121.300 -0.093 0.000 2.496 204 W HA 0.620 5.279 4.660 -0.001 0.000 0.327 204 W C -0.011 176.553 176.519 0.075 0.000 1.086 204 W CA -0.447 56.894 57.345 -0.006 0.000 1.222 204 W CB 1.460 30.801 29.460 -0.198 0.000 1.304 204 W HN 0.894 nan 8.180 nan 0.000 0.547 205 A N 4.320 127.426 122.820 0.476 0.000 2.410 205 A HA 0.791 5.110 4.320 -0.001 0.000 0.289 205 A C -1.384 176.586 177.584 0.643 0.000 1.200 205 A CA -0.533 51.752 52.037 0.414 0.000 0.751 205 A CB 0.317 19.426 19.000 0.182 0.000 1.161 205 A HN 0.666 nan 8.150 nan 0.000 0.459 206 L N 1.139 122.664 121.223 0.503 0.000 2.323 206 L HA 0.761 5.100 4.340 -0.001 0.000 0.265 206 L C 1.290 178.316 176.870 0.260 0.000 1.012 206 L CA -0.332 54.722 54.840 0.357 0.000 0.820 206 L CB 1.927 44.135 42.059 0.248 0.000 1.334 206 L HN 1.170 nan 8.230 nan 0.000 0.427 207 G N 1.400 110.251 108.800 0.086 0.000 2.225 207 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.267 207 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.267 207 G C -0.236 174.733 174.900 0.115 0.000 1.024 207 G CA 0.693 45.824 45.100 0.052 0.000 0.784 207 G HN 0.541 nan 8.290 nan 0.000 0.507 208 F N -1.518 118.501 119.950 0.115 0.000 2.403 208 F HA 0.861 5.387 4.527 -0.001 0.000 0.326 208 F C -0.229 175.792 175.800 0.370 0.000 1.081 208 F CA -2.645 55.395 58.000 0.066 0.000 1.041 208 F CB 1.221 40.035 39.000 -0.310 0.000 1.234 208 F HN 0.181 nan 8.300 nan 0.000 0.503 209 Y N 2.040 122.641 120.300 0.502 0.000 2.436 209 Y HA 0.482 5.031 4.550 -0.001 0.000 0.327 209 Y C -3.038 173.168 175.900 0.511 0.000 1.138 209 Y CA -2.430 55.976 58.100 0.511 0.000 1.042 209 Y CB 2.162 40.828 38.460 0.344 0.000 1.302 209 Y HN 0.448 nan 8.280 nan 0.000 0.439 210 P HA 0.197 nan 4.420 nan 0.000 0.274 210 P C -0.150 177.116 177.300 -0.055 0.000 1.264 210 P CA 0.905 63.639 63.100 -0.610 0.000 0.795 210 P CB 0.771 32.176 31.700 -0.492 0.000 1.064 211 A N -0.301 122.258 122.820 -0.435 0.000 1.930 211 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 211 A C 1.008 178.576 177.584 -0.026 0.000 1.175 211 A CA 1.053 52.775 52.037 -0.525 0.000 0.627 211 A CB -1.196 17.020 19.000 -1.306 0.000 0.815 211 A HN 0.587 nan 8.150 nan 0.000 0.443 212 E N 0.030 120.147 120.200 -0.139 0.000 2.694 212 E HA 0.246 4.596 4.350 -0.001 0.000 0.250 212 E C -0.429 176.126 176.600 -0.073 0.000 0.963 212 E CA 0.619 56.949 56.400 -0.116 0.000 0.949 212 E CB -0.192 29.405 29.700 -0.171 0.000 0.911 212 E HN 0.435 nan 8.360 nan 0.000 0.500 213 I N 2.854 123.374 120.570 -0.083 0.000 3.066 213 I HA 0.383 4.553 4.170 -0.001 0.000 0.307 213 I C -1.349 174.694 176.117 -0.122 0.000 1.366 213 I CA -0.518 60.700 61.300 -0.135 0.000 0.972 213 I CB 2.346 40.121 38.000 -0.375 0.000 1.307 213 I HN 0.448 nan 8.210 nan 0.000 0.470 214 T N 5.440 119.919 114.554 -0.125 0.000 2.949 214 T HA 0.529 4.879 4.350 -0.001 0.000 0.300 214 T C -0.990 173.650 174.700 -0.100 0.000 0.988 214 T CA -0.351 61.692 62.100 -0.094 0.000 0.993 214 T CB 1.135 69.960 68.868 -0.072 0.000 0.984 214 T HN 0.262 nan 8.240 nan 0.000 0.442 215 L N 3.103 124.268 121.223 -0.096 0.000 2.333 215 L HA 0.684 5.023 4.340 -0.001 0.000 0.280 215 L C -0.037 176.777 176.870 -0.093 0.000 1.004 215 L CA -0.544 54.225 54.840 -0.118 0.000 0.820 215 L CB 1.965 43.949 42.059 -0.126 0.000 1.247 215 L HN 0.600 nan 8.230 nan 0.000 0.416 216 T N 0.659 115.150 114.554 -0.105 0.000 2.906 216 T HA 0.473 4.823 4.350 -0.001 0.000 0.295 216 T C -1.483 173.191 174.700 -0.044 0.000 1.061 216 T CA -0.489 61.596 62.100 -0.025 0.000 1.000 216 T CB 1.650 70.520 68.868 0.003 0.000 1.103 216 T HN 0.360 nan 8.240 nan 0.000 0.486 217 W N 1.581 122.955 121.300 0.123 0.000 2.632 217 W HA 0.577 5.237 4.660 -0.000 0.000 0.328 217 W C -0.097 176.508 176.519 0.144 0.000 1.044 217 W CA -0.584 56.866 57.345 0.175 0.000 1.225 217 W CB 1.544 31.099 29.460 0.158 0.000 1.396 217 W HN 0.443 nan 8.180 nan 0.000 0.499 218 Q N 2.623 122.741 119.800 0.530 0.000 2.423 218 Q HA 0.526 4.866 4.340 -0.001 0.000 0.278 218 Q C -0.809 175.246 176.000 0.092 0.000 1.097 218 Q CA -1.343 54.603 55.803 0.237 0.000 0.809 218 Q CB 3.116 31.929 28.738 0.125 0.000 1.391 218 Q HN 0.292 nan 8.270 nan 0.000 0.428 219 R N 1.818 122.244 120.500 -0.123 0.000 2.337 219 R HA 0.123 4.462 4.340 -0.001 0.000 0.319 219 R C -1.101 175.088 176.300 -0.185 0.000 0.954 219 R CA -0.165 55.687 56.100 -0.413 0.000 0.840 219 R CB 0.619 30.620 30.300 -0.497 0.000 1.164 219 R HN 0.724 nan 8.270 nan 0.000 0.472 220 D N 3.460 123.782 120.400 -0.130 0.000 2.704 220 D HA -0.222 4.418 4.640 -0.001 0.000 0.232 220 D C 0.922 177.205 176.300 -0.028 0.000 1.183 220 D CA 1.789 55.758 54.000 -0.052 0.000 0.647 220 D CB -0.724 40.040 40.800 -0.059 0.000 1.013 220 D HN 1.079 nan 8.370 nan 0.000 0.415 221 G N -0.708 108.090 108.800 -0.003 0.000 2.363 221 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.238 221 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.238 221 G C 0.150 175.025 174.900 -0.041 0.000 1.062 221 G CA 0.348 45.438 45.100 -0.017 0.000 0.629 221 G HN 0.431 nan 8.290 nan 0.000 0.514 222 E N 1.697 121.872 120.200 -0.040 0.000 2.354 222 E HA 0.393 4.743 4.350 -0.001 0.000 0.269 222 E C -0.408 176.181 176.600 -0.019 0.000 1.036 222 E CA -0.321 56.058 56.400 -0.035 0.000 0.876 222 E CB 0.978 30.656 29.700 -0.038 0.000 1.009 222 E HN 0.431 nan 8.360 nan 0.000 0.416 223 D N 1.334 121.727 120.400 -0.011 0.000 2.350 223 D HA 0.018 4.658 4.640 -0.001 0.000 0.249 223 D C 0.021 176.353 176.300 0.052 0.000 1.119 223 D CA -0.039 53.974 54.000 0.021 0.000 0.886 223 D CB 0.656 41.458 40.800 0.003 0.000 1.195 223 D HN 0.010 nan 8.370 nan 0.000 0.437 224 Q N 1.174 121.043 119.800 0.115 0.000 2.286 224 Q HA 0.117 4.457 4.340 -0.001 0.000 0.281 224 Q C 1.038 177.107 176.000 0.115 0.000 0.897 224 Q CA -0.093 55.784 55.803 0.123 0.000 1.023 224 Q CB -0.231 28.625 28.738 0.197 0.000 1.151 224 Q HN 0.665 nan 8.270 nan 0.000 0.445 225 T N -2.026 112.578 114.554 0.084 0.000 2.565 225 T HA -0.360 3.990 4.350 -0.001 0.000 0.265 225 T C 1.554 176.285 174.700 0.053 0.000 1.082 225 T CA 1.778 63.917 62.100 0.066 0.000 1.173 225 T CB -0.226 68.664 68.868 0.036 0.000 0.864 225 T HN 0.470 nan 8.240 nan 0.000 0.425 226 Q N 0.826 120.648 119.800 0.037 0.000 2.437 226 Q HA -0.143 4.196 4.340 -0.001 0.000 0.210 226 Q C 0.958 176.973 176.000 0.025 0.000 0.972 226 Q CA 1.315 57.133 55.803 0.025 0.000 0.903 226 Q CB -0.084 28.664 28.738 0.017 0.000 0.967 226 Q HN 0.547 nan 8.270 nan 0.000 0.486 227 D N -0.454 119.966 120.400 0.033 0.000 2.392 227 D HA -0.000 4.639 4.640 -0.001 0.000 0.206 227 D C 0.131 176.437 176.300 0.011 0.000 1.046 227 D CA 0.437 54.445 54.000 0.014 0.000 0.865 227 D CB 0.405 41.210 40.800 0.010 0.000 0.969 227 D HN 0.057 nan 8.370 nan 0.000 0.509 228 T N 0.843 115.434 114.554 0.062 0.000 2.729 228 T HA 0.092 4.442 4.350 -0.001 0.000 0.296 228 T C -0.184 174.578 174.700 0.104 0.000 0.928 228 T CA -0.505 61.664 62.100 0.114 0.000 1.045 228 T CB 0.622 69.659 68.868 0.281 0.000 0.902 228 T HN -0.098 nan 8.240 nan 0.000 0.500 229 E N 5.127 125.395 120.200 0.113 0.000 2.259 229 E HA 0.328 4.678 4.350 -0.001 0.000 0.281 229 E C -0.903 175.719 176.600 0.036 0.000 1.037 229 E CA -0.453 55.999 56.400 0.087 0.000 0.854 229 E CB 0.557 30.352 29.700 0.158 0.000 1.051 229 E HN 0.630 nan 8.360 nan 0.000 0.409 230 L N 5.284 126.447 121.223 -0.100 0.000 2.346 230 L HA 0.423 4.763 4.340 -0.001 0.000 0.276 230 L C -0.263 176.360 176.870 -0.412 0.000 1.006 230 L CA -1.067 53.633 54.840 -0.233 0.000 0.817 230 L CB 1.840 43.825 42.059 -0.124 0.000 1.272 230 L HN 0.469 nan 8.230 nan 0.000 0.421 231 V N -0.505 118.994 119.914 -0.691 0.000 2.966 231 V HA 0.520 4.640 4.120 -0.001 0.000 0.317 231 V C -0.206 175.673 176.094 -0.358 0.000 1.070 231 V CA -0.928 60.988 62.300 -0.639 0.000 1.008 231 V CB 1.763 32.948 31.823 -1.063 0.000 1.070 231 V HN 0.682 nan 8.190 nan 0.000 0.457 232 E N 1.422 121.486 120.200 -0.225 0.000 2.344 232 E HA 0.280 4.629 4.350 -0.001 0.000 0.270 232 E C 0.089 176.653 176.600 -0.061 0.000 1.021 232 E CA 0.247 56.578 56.400 -0.114 0.000 0.887 232 E CB 0.522 30.180 29.700 -0.070 0.000 0.997 232 E HN 0.905 nan 8.360 nan 0.000 0.429 233 T N 5.462 120.013 114.554 -0.004 0.000 2.934 233 T HA 0.097 4.447 4.350 -0.001 0.000 0.306 233 T C 0.118 174.900 174.700 0.137 0.000 1.042 233 T CA 0.318 62.480 62.100 0.103 0.000 1.145 233 T CB 0.020 68.954 68.868 0.110 0.000 0.982 233 T HN 0.444 nan 8.240 nan 0.000 0.544 234 R N 2.373 122.996 120.500 0.204 0.000 2.795 234 R HA 0.619 4.959 4.340 -0.001 0.000 0.275 234 R C -3.454 172.970 176.300 0.206 0.000 0.981 234 R CA -2.597 53.621 56.100 0.196 0.000 0.917 234 R CB 1.172 31.547 30.300 0.125 0.000 1.202 234 R HN 0.245 nan 8.270 nan 0.000 0.469 235 P HA 0.165 nan 4.420 nan 0.000 0.280 235 P C -0.238 176.965 177.300 -0.161 0.000 1.244 235 P CA -0.196 62.774 63.100 -0.217 0.000 0.784 235 P CB 1.606 33.218 31.700 -0.147 0.000 0.913 236 A N 3.099 125.772 122.820 -0.245 0.000 2.021 236 A HA 0.351 4.670 4.320 -0.001 0.000 0.216 236 A C 1.644 179.154 177.584 -0.122 0.000 1.163 236 A CA 1.386 53.343 52.037 -0.134 0.000 0.676 236 A CB -1.149 17.769 19.000 -0.136 0.000 0.818 236 A HN 0.666 nan 8.150 nan 0.000 0.453 237 G N -0.087 108.609 108.800 -0.173 0.000 2.231 237 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.206 237 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.206 237 G C 0.236 175.065 174.900 -0.119 0.000 0.996 237 G CA 0.654 45.680 45.100 -0.123 0.000 0.645 237 G HN 0.731 nan 8.290 nan 0.000 0.498 238 D N -0.048 120.269 120.400 -0.137 0.000 2.424 238 D HA 0.456 5.096 4.640 -0.001 0.000 0.220 238 D C 1.591 177.814 176.300 -0.128 0.000 1.150 238 D CA 0.278 54.212 54.000 -0.109 0.000 0.831 238 D CB -0.177 40.572 40.800 -0.085 0.000 0.981 238 D HN 1.559 nan 8.370 nan 0.000 0.500 239 G N -0.942 107.749 108.800 -0.182 0.000 2.131 239 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.223 239 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.223 239 G C 0.235 175.021 174.900 -0.189 0.000 0.990 239 G CA 0.250 45.246 45.100 -0.173 0.000 0.671 239 G HN 0.487 nan 8.290 nan 0.000 0.521 240 T N -0.535 113.831 114.554 -0.314 0.000 2.930 240 T HA 0.789 5.139 4.350 -0.001 0.000 0.290 240 T C -0.815 173.496 174.700 -0.648 0.000 1.052 240 T CA -0.321 61.628 62.100 -0.253 0.000 1.017 240 T CB 1.474 70.261 68.868 -0.134 0.000 1.137 240 T HN 0.217 nan 8.240 nan 0.000 0.511 241 F N 0.612 120.321 119.950 -0.401 0.000 2.611 241 F HA 0.632 5.158 4.527 -0.001 0.000 0.324 241 F C 0.347 175.598 175.800 -0.914 0.000 1.061 241 F CA -0.859 56.768 58.000 -0.622 0.000 0.954 241 F CB 2.000 40.611 39.000 -0.647 0.000 1.301 241 F HN 0.367 nan 8.300 nan 0.000 0.482 242 Q N 0.773 120.462 119.800 -0.185 0.000 2.544 242 Q HA 0.691 5.030 4.340 -0.001 0.000 0.291 242 Q C -1.573 174.667 176.000 0.400 0.000 1.068 242 Q CA -1.410 54.496 55.803 0.171 0.000 0.785 242 Q CB 3.834 32.739 28.738 0.278 0.000 1.481 242 Q HN 0.526 nan 8.270 nan 0.000 0.430 243 K N 0.902 121.597 120.400 0.492 0.000 2.653 243 K HA 0.322 4.642 4.320 -0.001 0.000 0.274 243 K C -2.108 174.593 176.600 0.170 0.000 0.974 243 K CA -0.525 55.910 56.287 0.247 0.000 0.868 243 K CB 1.620 34.273 32.500 0.254 0.000 1.408 243 K HN 0.781 nan 8.250 nan 0.000 0.397 244 W N 1.096 122.291 121.300 -0.175 0.000 3.062 244 W HA 0.842 5.501 4.660 -0.001 0.000 0.336 244 W C -1.879 174.505 176.519 -0.226 0.000 1.224 244 W CA -1.059 56.042 57.345 -0.407 0.000 1.159 244 W CB 1.467 30.265 29.460 -1.104 0.000 1.454 244 W HN 0.687 nan 8.180 nan 0.000 0.569 245 A N 1.189 124.211 122.820 0.336 0.000 2.422 245 A HA 0.856 5.175 4.320 -0.001 0.000 0.302 245 A C -1.402 176.611 177.584 0.714 0.000 1.041 245 A CA -0.473 51.807 52.037 0.404 0.000 0.708 245 A CB 1.329 20.456 19.000 0.211 0.000 1.257 245 A HN 1.287 nan 8.150 nan 0.000 0.414 246 A N 0.698 123.875 122.820 0.596 0.000 2.384 246 A HA 0.899 5.219 4.320 -0.001 0.000 0.312 246 A C -1.072 176.475 177.584 -0.062 0.000 1.113 246 A CA -0.647 51.552 52.037 0.270 0.000 0.779 246 A CB 1.760 20.873 19.000 0.188 0.000 1.307 246 A HN 2.142 nan 8.150 nan 0.000 0.436 247 V N 1.754 121.402 119.914 -0.443 0.000 2.777 247 V HA 0.489 4.609 4.120 -0.001 0.000 0.306 247 V C -1.052 174.746 176.094 -0.492 0.000 1.112 247 V CA -0.493 61.488 62.300 -0.531 0.000 0.917 247 V CB 2.003 33.267 31.823 -0.931 0.000 1.018 247 V HN 0.833 nan 8.190 nan 0.000 0.426 248 V N 7.487 127.211 119.914 -0.317 0.000 2.415 248 V HA 0.311 4.430 4.120 -0.001 0.000 0.267 248 V C 0.093 175.976 176.094 -0.352 0.000 1.042 248 V CA 0.031 62.160 62.300 -0.285 0.000 1.000 248 V CB 1.086 32.805 31.823 -0.173 0.000 1.015 248 V HN 0.619 nan 8.190 nan 0.000 0.478 249 V N 8.072 127.719 119.914 -0.444 0.000 2.448 249 V HA 0.363 4.482 4.120 -0.001 0.000 0.295 249 V C -2.311 173.609 176.094 -0.290 0.000 1.025 249 V CA -2.237 59.772 62.300 -0.485 0.000 0.859 249 V CB 2.030 33.340 31.823 -0.855 0.000 0.988 249 V HN 0.683 nan 8.190 nan 0.000 0.431 250 P HA 0.062 nan 4.420 nan 0.000 0.263 250 P C -0.077 177.168 177.300 -0.093 0.000 1.195 250 P CA 0.284 63.331 63.100 -0.089 0.000 0.762 250 P CB 0.274 31.966 31.700 -0.013 0.000 0.799 251 S N 3.079 118.729 115.700 -0.084 0.000 2.626 251 S HA 0.240 4.709 4.470 -0.001 0.000 0.303 251 S C 1.529 176.109 174.600 -0.034 0.000 1.256 251 S CA 1.023 59.182 58.200 -0.069 0.000 1.069 251 S CB -0.704 62.478 63.200 -0.030 0.000 0.807 251 S HN 0.928 nan 8.310 nan 0.000 0.500 252 G N 2.315 111.090 108.800 -0.042 0.000 2.137 252 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.237 252 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.237 252 G C 0.176 175.086 174.900 0.016 0.000 1.002 252 G CA 0.315 45.414 45.100 -0.003 0.000 0.702 252 G HN 0.630 nan 8.290 nan 0.000 0.515 253 E N -0.714 119.489 120.200 0.005 0.000 2.641 253 E HA 0.349 4.699 4.350 -0.001 0.000 0.224 253 E C 1.782 178.466 176.600 0.140 0.000 0.951 253 E CA 0.602 57.047 56.400 0.075 0.000 1.102 253 E CB 0.246 30.005 29.700 0.099 0.000 1.091 253 E HN 0.376 nan 8.360 nan 0.000 0.507 254 E N 0.931 121.138 120.200 0.011 0.000 2.086 254 E HA -0.275 4.075 4.350 -0.001 0.000 0.200 254 E C 1.722 178.468 176.600 0.243 0.000 1.012 254 E CA 1.722 58.104 56.400 -0.029 0.000 0.812 254 E CB -0.243 29.245 29.700 -0.352 0.000 0.743 254 E HN 0.320 nan 8.360 nan 0.000 0.453 255 Q N 0.868 120.820 119.800 0.252 0.000 2.515 255 Q HA -0.140 4.200 4.340 -0.001 0.000 0.215 255 Q C 1.261 177.385 176.000 0.208 0.000 0.983 255 Q CA 1.178 57.137 55.803 0.261 0.000 0.905 255 Q CB -0.219 28.633 28.738 0.190 0.000 0.961 255 Q HN 0.324 nan 8.270 nan 0.000 0.503 256 R N -0.512 120.102 120.500 0.191 0.000 2.297 256 R HA 0.136 4.476 4.340 -0.001 0.000 0.197 256 R C -0.167 176.095 176.300 -0.064 0.000 0.943 256 R CA 0.038 56.156 56.100 0.031 0.000 1.038 256 R CB 0.220 30.471 30.300 -0.083 0.000 0.957 256 R HN 0.218 nan 8.270 nan 0.000 0.484 257 Y N 0.588 120.972 120.300 0.141 0.000 2.334 257 Y HA 0.213 4.763 4.550 -0.000 0.000 0.328 257 Y C 0.730 176.858 175.900 0.380 0.000 1.130 257 Y CA -0.555 57.694 58.100 0.248 0.000 1.163 257 Y CB 1.779 40.311 38.460 0.121 0.000 1.207 257 Y HN -0.124 nan 8.280 nan 0.000 0.471 258 T N -0.963 113.927 114.554 0.561 0.000 2.912 258 T HA 0.437 4.787 4.350 -0.001 0.000 0.299 258 T C -1.124 173.630 174.700 0.089 0.000 1.052 258 T CA -0.861 61.409 62.100 0.284 0.000 0.996 258 T CB 0.955 69.901 68.868 0.130 0.000 1.070 258 T HN 0.796 nan 8.240 nan 0.000 0.465 259 c N 4.188 122.579 118.600 -0.348 0.000 2.350 259 c HA 0.611 5.181 4.570 -0.001 0.000 0.348 259 c C -0.309 173.449 174.090 -0.555 0.000 1.260 259 c CA -0.294 55.615 56.329 -0.699 0.000 1.966 259 c CB -0.777 41.218 42.510 -0.858 0.000 2.380 259 c HN 0.994 nan 8.230 nan 0.000 0.535 260 H N 3.946 122.850 119.070 -0.277 0.000 2.505 260 H HA 0.583 5.138 4.556 -0.001 0.000 0.338 260 H C -0.614 174.617 175.328 -0.161 0.000 1.057 260 H CA -0.282 55.673 56.048 -0.156 0.000 1.202 260 H CB 1.934 31.639 29.762 -0.095 0.000 1.466 260 H HN 0.588 nan 8.280 nan 0.000 0.499 261 V N 3.999 123.881 119.914 -0.053 0.000 2.588 261 V HA 0.314 4.434 4.120 -0.001 0.000 0.304 261 V C -1.180 174.889 176.094 -0.042 0.000 1.042 261 V CA -0.495 61.760 62.300 -0.075 0.000 0.877 261 V CB 2.109 33.865 31.823 -0.112 0.000 0.996 261 V HN 0.785 nan 8.190 nan 0.000 0.425 262 Q N 4.898 124.668 119.800 -0.050 0.000 2.331 262 Q HA 0.604 4.943 4.340 -0.001 0.000 0.267 262 Q C -1.467 174.519 176.000 -0.024 0.000 1.006 262 Q CA -0.516 55.268 55.803 -0.032 0.000 0.818 262 Q CB 2.328 31.040 28.738 -0.042 0.000 1.276 262 Q HN 0.939 nan 8.270 nan 0.000 0.450 263 H N 0.001 119.003 119.070 -0.114 0.000 2.996 263 H HA 0.056 4.611 4.556 -0.001 0.000 0.368 263 H C 0.187 175.477 175.328 -0.063 0.000 1.185 263 H CA -0.471 55.504 56.048 -0.122 0.000 1.160 263 H CB 1.563 31.236 29.762 -0.149 0.000 1.820 263 H HN 0.755 nan 8.280 nan 0.000 0.547 264 E N 2.047 121.940 120.200 -0.510 0.000 2.265 264 E HA -0.069 4.281 4.350 -0.001 0.000 0.196 264 E C 1.038 177.603 176.600 -0.059 0.000 0.996 264 E CA 1.198 57.445 56.400 -0.255 0.000 0.832 264 E CB -0.161 29.363 29.700 -0.293 0.000 0.756 264 E HN 0.708 nan 8.360 nan 0.000 0.491 265 G N 0.998 109.890 108.800 0.154 0.000 2.920 265 G HA2 0.123 4.082 3.960 -0.001 0.000 0.208 265 G HA3 0.123 4.082 3.960 -0.001 0.000 0.208 265 G C 0.336 175.344 174.900 0.181 0.000 1.159 265 G CA -0.208 45.064 45.100 0.287 0.000 0.784 265 G HN 0.119 nan 8.290 nan 0.000 0.535 266 L N 1.339 122.639 121.223 0.129 0.000 2.316 266 L HA 0.305 4.645 4.340 -0.001 0.000 0.280 266 L C -1.085 175.807 176.870 0.037 0.000 1.006 266 L CA -1.914 52.971 54.840 0.074 0.000 0.836 266 L CB 2.479 44.577 42.059 0.066 0.000 1.221 266 L HN -0.092 nan 8.230 nan 0.000 0.418 267 P HA -0.182 nan 4.420 nan 0.000 0.216 267 P C 0.078 177.383 177.300 0.009 0.000 1.150 267 P CA 1.297 64.407 63.100 0.016 0.000 0.843 267 P CB 0.449 32.160 31.700 0.018 0.000 0.787 268 K N -0.071 120.336 120.400 0.012 0.000 2.443 268 K HA 0.455 4.775 4.320 -0.001 0.000 0.252 268 K C -2.841 173.766 176.600 0.012 0.000 0.933 268 K CA -2.494 53.798 56.287 0.010 0.000 0.792 268 K CB 1.964 34.470 32.500 0.010 0.000 1.185 268 K HN -0.271 nan 8.250 nan 0.000 0.425 269 P HA -0.055 nan 4.420 nan 0.000 0.264 269 P C -0.903 176.406 177.300 0.016 0.000 1.179 269 P CA 0.139 63.249 63.100 0.016 0.000 0.763 269 P CB 0.423 32.139 31.700 0.027 0.000 0.806 270 L N 2.632 123.852 121.223 -0.004 0.000 2.312 270 L HA 0.427 4.767 4.340 -0.001 0.000 0.281 270 L C 0.619 177.430 176.870 -0.099 0.000 1.070 270 L CA -0.231 54.587 54.840 -0.036 0.000 0.805 270 L CB 1.176 43.210 42.059 -0.042 0.000 1.174 270 L HN 0.421 nan 8.230 nan 0.000 0.434 271 T N 1.743 116.209 114.554 -0.147 0.000 2.815 271 T HA 0.578 4.928 4.350 -0.001 0.000 0.289 271 T C -0.861 173.684 174.700 -0.259 0.000 1.000 271 T CA -0.656 61.214 62.100 -0.383 0.000 0.958 271 T CB 1.382 70.089 68.868 -0.267 0.000 0.944 271 T HN 0.253 nan 8.240 nan 0.000 0.442 272 L N 2.794 123.845 121.223 -0.286 0.000 2.346 272 L HA 0.732 5.072 4.340 -0.001 0.000 0.276 272 L C -0.131 176.708 176.870 -0.053 0.000 1.006 272 L CA -0.867 53.898 54.840 -0.126 0.000 0.817 272 L CB 1.894 43.901 42.059 -0.086 0.000 1.272 272 L HN 0.872 nan 8.230 nan 0.000 0.421 273 R N 2.920 123.438 120.500 0.029 0.000 2.664 273 R HA 0.250 4.590 4.340 -0.001 0.000 0.286 273 R C -1.378 175.034 176.300 0.187 0.000 0.967 273 R CA -0.670 55.511 56.100 0.135 0.000 0.933 273 R CB 0.981 31.345 30.300 0.107 0.000 1.146 273 R HN 0.770 nan 8.270 nan 0.000 0.468 274 W N 6.063 127.431 121.300 0.113 0.000 1.518 274 W HA 0.118 4.778 4.660 -0.000 0.000 0.426 274 W C -0.104 176.437 176.519 0.035 0.000 0.675 274 W CA -0.384 57.007 57.345 0.076 0.000 1.936 274 W CB -0.024 29.487 29.460 0.084 0.000 1.749 274 W HN 0.590 nan 8.180 nan 0.000 0.247 275 E N 0.000 120.156 120.200 -0.073 0.000 2.725 275 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 275 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440