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 3os4_1_A DATA FIRST_RESID 3 DATA SEQUENCE QDASPILTSL LDTDAYKLHX QQAVFHHYRH ITVAAEFRCR SDELLGVYAD DATA SEQUENCE EIRHQVTLXG QLALTSDEFI YLSSLPFFQD DYLHWLRDFR FKPEQVSVAV DATA SEQUENCE HDGKLDIRIA GLWCEVIXWE VPLLAVISEI VHRRRSTQVT TDQAVQQLRT DATA SEQUENCE KLEQFNALSA DIDITHFKLX DFGTRRRFSR EIQHTVVSTL KDEFPYLVGT DATA SEQUENCE SNYDLARTLA LAPVGTQAHE WFQAHQQISP TLANSQRVAL QVWLDEYPNQ DATA SEQUENCE LGIALTDCIT XDAFLRDFDL AFANRYQGLR HDSGDPIEWG EKAIAHYEKL DATA SEQUENCE GIDPXKKVLV FSDNLDLEKA LFLYRHFYQR IKLVFGIGTR LTCDIPDVKP DATA SEQUENCE LNIVIKLVEC NDKPVAKLSD SPGKTICQDP AFVDQLRKAF ALP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.012 176.000 0.020 0.000 1.003 3 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 3 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 4 D N 2.310 122.716 120.400 0.010 0.000 2.303 4 D HA -0.275 4.367 4.640 0.003 0.000 0.190 4 D C 1.497 177.803 176.300 0.011 0.000 1.011 4 D CA 3.026 57.027 54.000 0.002 0.000 0.860 4 D CB 0.144 40.932 40.800 -0.020 0.000 0.961 4 D HN 0.688 nan 8.370 nan 0.000 0.453 5 A N -0.325 122.498 122.820 0.005 0.000 2.251 5 A HA 0.231 4.553 4.320 0.003 0.000 0.209 5 A C 0.832 178.536 177.584 0.202 0.000 1.187 5 A CA 0.439 52.505 52.037 0.048 0.000 0.823 5 A CB -0.303 18.665 19.000 -0.054 0.000 0.846 5 A HN 0.301 nan 8.150 nan 0.000 0.486 6 S N 0.778 116.540 115.700 0.103 0.000 2.593 6 S HA 0.431 4.903 4.470 0.003 0.000 0.269 6 S C -2.727 171.915 174.600 0.070 0.000 1.334 6 S CA -1.276 56.972 58.200 0.080 0.000 1.015 6 S CB 0.263 63.488 63.200 0.043 0.000 0.912 6 S HN 0.187 nan 8.310 nan 0.000 0.541 7 P HA 0.239 nan 4.420 nan 0.000 0.271 7 P C 0.513 177.820 177.300 0.011 0.000 1.216 7 P CA -0.293 62.811 63.100 0.007 0.000 0.771 7 P CB 0.382 32.075 31.700 -0.012 0.000 0.864 8 I N 1.694 122.268 120.570 0.006 0.000 2.353 8 I HA -0.107 4.064 4.170 0.003 0.000 0.248 8 I C 1.014 177.133 176.117 0.004 0.000 1.119 8 I CA 1.125 62.429 61.300 0.006 0.000 1.417 8 I CB -0.076 37.925 38.000 0.001 0.000 1.078 8 I HN 0.214 nan 8.210 nan 0.000 0.421 9 L N 0.216 121.437 121.223 -0.004 0.000 2.317 9 L HA 0.272 4.613 4.340 0.003 0.000 0.281 9 L C 0.858 177.729 176.870 0.003 0.000 1.024 9 L CA -0.167 54.674 54.840 0.001 0.000 0.810 9 L CB 1.570 43.623 42.059 -0.009 0.000 1.240 9 L HN 0.090 nan 8.230 nan 0.000 0.427 10 T N -3.375 111.185 114.554 0.010 0.000 3.016 10 T HA 0.096 4.448 4.350 0.003 0.000 0.271 10 T C 0.458 175.166 174.700 0.013 0.000 0.968 10 T CA -0.241 61.864 62.100 0.008 0.000 0.891 10 T CB 0.519 69.388 68.868 0.003 0.000 1.149 10 T HN 0.362 nan 8.240 nan 0.000 0.524 11 S N 0.608 116.322 115.700 0.023 0.000 2.500 11 S HA 0.569 5.040 4.470 0.003 0.000 0.301 11 S C 0.523 175.149 174.600 0.043 0.000 1.092 11 S CA -0.849 57.366 58.200 0.024 0.000 1.030 11 S CB 1.528 64.742 63.200 0.023 0.000 1.031 11 S HN 0.223 nan 8.310 nan 0.000 0.483 12 L N 5.236 126.479 121.223 0.033 0.000 2.275 12 L HA 0.226 4.567 4.340 0.003 0.000 0.215 12 L C 1.476 178.355 176.870 0.015 0.000 1.119 12 L CA 1.608 56.472 54.840 0.041 0.000 0.790 12 L CB -0.291 41.756 42.059 -0.022 0.000 0.919 12 L HN 0.813 nan 8.230 nan 0.000 0.443 13 L N -1.024 120.207 121.223 0.013 0.000 2.591 13 L HA 0.044 4.386 4.340 0.003 0.000 0.228 13 L C 0.368 177.299 176.870 0.101 0.000 1.133 13 L CA 0.007 54.878 54.840 0.051 0.000 0.880 13 L CB -0.424 41.665 42.059 0.049 0.000 1.033 13 L HN 0.154 nan 8.230 nan 0.000 0.450 14 D N 1.174 121.620 120.400 0.075 0.000 2.545 14 D HA 0.118 4.759 4.640 0.003 0.000 0.227 14 D C 0.053 176.398 176.300 0.075 0.000 1.150 14 D CA 0.482 54.528 54.000 0.077 0.000 1.046 14 D CB 0.163 41.000 40.800 0.061 0.000 1.098 14 D HN -0.006 nan 8.370 nan 0.000 0.502 15 T N 1.001 115.603 114.554 0.079 0.000 2.677 15 T HA 0.182 4.534 4.350 0.003 0.000 0.305 15 T C -1.705 173.010 174.700 0.025 0.000 1.569 15 T CA -0.821 61.307 62.100 0.047 0.000 0.984 15 T CB 0.893 69.780 68.868 0.032 0.000 1.629 15 T HN -0.069 nan 8.240 nan 0.000 0.494 16 D N 1.130 121.493 120.400 -0.062 0.000 2.210 16 D HA 0.558 5.199 4.640 0.003 0.000 0.249 16 D C 1.152 177.332 176.300 -0.200 0.000 1.062 16 D CA 0.180 54.119 54.000 -0.101 0.000 0.891 16 D CB 1.707 42.499 40.800 -0.013 0.000 1.186 16 D HN 0.665 nan 8.370 nan 0.000 0.432 17 A N 2.638 125.305 122.820 -0.256 0.000 1.948 17 A HA -0.264 4.058 4.320 0.003 0.000 0.220 17 A C 1.882 179.122 177.584 -0.574 0.000 1.177 17 A CA 1.605 53.348 52.037 -0.490 0.000 0.636 17 A CB -1.165 17.354 19.000 -0.801 0.000 0.815 17 A HN 0.789 nan 8.150 nan 0.000 0.449 18 Y N -0.510 119.569 120.300 -0.368 0.000 2.315 18 Y HA -0.133 4.419 4.550 0.003 0.000 0.288 18 Y C 1.870 177.724 175.900 -0.077 0.000 1.154 18 Y CA 1.403 59.382 58.100 -0.202 0.000 1.229 18 Y CB -0.261 38.097 38.460 -0.171 0.000 0.980 18 Y HN 0.100 nan 8.280 nan 0.000 0.540 19 K N 0.521 120.510 120.400 -0.684 0.000 2.057 19 K HA -0.077 4.245 4.320 0.003 0.000 0.206 19 K C 1.898 178.413 176.600 -0.140 0.000 1.050 19 K CA 1.315 57.341 56.287 -0.436 0.000 0.935 19 K CB -0.441 31.810 32.500 -0.416 0.000 0.715 19 K HN 0.379 nan 8.250 nan 0.000 0.439 20 L N 0.500 121.680 121.223 -0.071 0.000 2.109 20 L HA -0.081 4.261 4.340 0.003 0.000 0.207 20 L C 1.415 178.417 176.870 0.221 0.000 1.086 20 L CA 1.217 56.127 54.840 0.117 0.000 0.760 20 L CB -0.681 41.523 42.059 0.241 0.000 0.910 20 L HN 0.225 nan 8.230 nan 0.000 0.437 24 Q N 0.683 120.217 119.800 -0.444 0.000 2.084 24 Q HA -0.088 4.254 4.340 0.003 0.000 0.202 24 Q C 1.728 177.501 176.000 -0.379 0.000 0.978 24 Q CA 1.889 57.192 55.803 -0.833 0.000 0.844 24 Q CB -0.056 28.068 28.738 -1.024 0.000 0.898 24 Q HN 0.444 nan 8.270 nan 0.000 0.426 25 A N 0.007 122.699 122.820 -0.214 0.000 1.908 25 A HA -0.152 4.170 4.320 0.003 0.000 0.218 25 A C 2.196 179.867 177.584 0.144 0.000 1.181 25 A CA 1.665 53.668 52.037 -0.057 0.000 0.627 25 A CB -0.740 18.119 19.000 -0.235 0.000 0.818 25 A HN 0.323 nan 8.150 nan 0.000 0.445 26 V N -1.284 118.656 119.914 0.042 0.000 2.427 26 V HA -0.207 3.915 4.120 0.003 0.000 0.248 26 V C 2.263 178.338 176.094 -0.031 0.000 1.051 26 V CA 1.920 64.228 62.300 0.013 0.000 1.048 26 V CB -0.952 30.631 31.823 -0.401 0.000 0.666 26 V HN 0.660 nan 8.190 nan 0.000 0.456 27 F N 1.025 120.788 119.950 -0.312 0.000 2.134 27 F HA -0.215 4.314 4.527 0.003 0.000 0.299 27 F C 2.300 177.869 175.800 -0.386 0.000 1.097 27 F CA 2.182 59.891 58.000 -0.484 0.000 1.264 27 F CB -0.406 38.186 39.000 -0.681 0.000 1.001 27 F HN 0.287 nan 8.300 nan 0.000 0.479 28 H N -2.350 116.567 119.070 -0.255 0.000 2.403 28 H HA -0.037 4.521 4.556 0.003 0.000 0.298 28 H C 1.635 176.593 175.328 -0.617 0.000 1.059 28 H CA 1.460 57.223 56.048 -0.474 0.000 1.363 28 H CB -0.021 29.507 29.762 -0.391 0.000 1.410 28 H HN 0.371 nan 8.280 nan 0.000 0.528 29 H N -1.832 117.073 119.070 -0.274 0.000 2.615 29 H HA 0.065 4.622 4.556 0.003 0.000 0.275 29 H C -0.001 174.986 175.328 -0.568 0.000 0.981 29 H CA 0.619 56.340 56.048 -0.545 0.000 1.252 29 H CB 1.002 30.223 29.762 -0.901 0.000 1.447 29 H HN 0.334 nan 8.280 nan 0.000 0.498 30 Y N 0.330 120.690 120.300 0.101 0.000 2.658 30 Y HA 0.240 4.792 4.550 0.003 0.000 0.273 30 Y C 1.626 177.536 175.900 0.017 0.000 0.992 30 Y CA -0.718 57.451 58.100 0.115 0.000 1.105 30 Y CB 0.134 38.752 38.460 0.262 0.000 1.188 30 Y HN -0.104 nan 8.280 nan 0.000 0.616 31 R N -0.046 120.388 120.500 -0.111 0.000 2.200 31 R HA -0.116 4.225 4.340 0.003 0.000 0.234 31 R C 0.373 176.472 176.300 -0.334 0.000 1.127 31 R CA 1.999 57.885 56.100 -0.357 0.000 0.989 31 R CB -0.195 29.677 30.300 -0.712 0.000 0.869 31 R HN 0.551 nan 8.270 nan 0.000 0.459 32 H N -1.683 117.468 119.070 0.134 0.000 2.755 32 H HA 0.293 4.851 4.556 0.003 0.000 0.273 32 H C -0.191 175.234 175.328 0.161 0.000 1.055 32 H CA -0.441 55.687 56.048 0.135 0.000 1.191 32 H CB 0.624 30.440 29.762 0.090 0.000 1.536 32 H HN 0.061 nan 8.280 nan 0.000 0.529 33 I N 2.610 123.347 120.570 0.279 0.000 2.529 33 I HA 0.029 4.201 4.170 0.003 0.000 0.284 33 I C 0.699 176.957 176.117 0.234 0.000 1.082 33 I CA -0.108 61.328 61.300 0.228 0.000 1.406 33 I CB 0.964 39.106 38.000 0.238 0.000 1.405 33 I HN 0.238 nan 8.210 nan 0.000 0.548 34 T N 3.864 118.499 114.554 0.135 0.000 2.945 34 T HA 0.775 5.126 4.350 0.003 0.000 0.286 34 T C -0.310 174.402 174.700 0.020 0.000 1.025 34 T CA -0.683 61.493 62.100 0.126 0.000 1.039 34 T CB 1.917 70.843 68.868 0.097 0.000 1.068 34 T HN 0.482 nan 8.240 nan 0.000 0.497 35 V N -2.363 117.574 119.914 0.038 0.000 3.181 35 V HA 1.023 5.145 4.120 0.003 0.000 0.308 35 V C -0.741 175.360 176.094 0.010 0.000 1.214 35 V CA -1.361 60.901 62.300 -0.062 0.000 1.053 35 V CB 1.199 32.916 31.823 -0.177 0.000 1.069 35 V HN 1.519 nan 8.190 nan 0.000 0.441 36 A N 0.572 123.379 122.820 -0.022 0.000 2.475 36 A HA 1.076 5.397 4.320 0.003 0.000 0.301 36 A C -0.319 177.278 177.584 0.020 0.000 1.059 36 A CA -0.232 51.814 52.037 0.015 0.000 0.710 36 A CB 1.663 20.661 19.000 -0.003 0.000 1.288 36 A HN 2.538 nan 8.150 nan 0.000 0.408 37 A N 1.232 124.086 122.820 0.056 0.000 2.454 37 A HA 0.862 5.183 4.320 0.003 0.000 0.302 37 A C -0.790 176.836 177.584 0.070 0.000 1.079 37 A CA -0.501 51.582 52.037 0.076 0.000 0.731 37 A CB 1.357 20.441 19.000 0.139 0.000 1.299 37 A HN 0.781 nan 8.150 nan 0.000 0.413 38 E N 0.006 120.253 120.200 0.078 0.000 2.340 38 E HA 0.403 4.755 4.350 0.003 0.000 0.273 38 E C -1.613 175.068 176.600 0.136 0.000 0.891 38 E CA -0.572 55.886 56.400 0.097 0.000 0.757 38 E CB 2.582 32.321 29.700 0.066 0.000 1.231 38 E HN 0.560 nan 8.360 nan 0.000 0.439 39 F N 2.670 122.631 119.950 0.018 0.000 2.429 39 F HA 0.336 4.865 4.527 0.002 0.000 0.348 39 F C -0.260 175.554 175.800 0.023 0.000 1.109 39 F CA -0.035 57.978 58.000 0.022 0.000 1.232 39 F CB 0.537 39.544 39.000 0.011 0.000 1.157 39 F HN 0.190 nan 8.300 nan 0.000 0.564 40 R N 4.763 124.800 120.500 -0.772 0.000 2.621 40 R HA 0.298 4.639 4.340 0.003 0.000 0.284 40 R C -1.657 174.074 176.300 -0.947 0.000 0.998 40 R CA -0.751 54.982 56.100 -0.611 0.000 0.895 40 R CB 1.175 31.314 30.300 -0.269 0.000 1.195 40 R HN 0.810 nan 8.270 nan 0.000 0.450 41 C N 3.462 122.437 119.300 -0.543 0.000 2.246 41 C HA 0.352 4.814 4.460 0.003 0.000 0.329 41 C C 1.563 176.466 174.990 -0.146 0.000 1.221 41 C CA -0.446 58.400 59.018 -0.287 0.000 1.697 41 C CB -0.010 27.726 27.740 -0.007 0.000 2.312 41 C HN 0.791 nan 8.230 nan 0.000 0.509 42 R N 2.578 122.999 120.500 -0.132 0.000 2.148 42 R HA 0.004 4.345 4.340 0.003 0.000 0.227 42 R C 1.570 177.845 176.300 -0.041 0.000 1.103 42 R CA 1.171 57.222 56.100 -0.081 0.000 0.983 42 R CB -0.105 30.151 30.300 -0.072 0.000 0.874 42 R HN 0.885 nan 8.270 nan 0.000 0.451 43 S N -0.605 115.079 115.700 -0.026 0.000 2.686 43 S HA 0.073 4.545 4.470 0.003 0.000 0.270 43 S C 0.112 174.714 174.600 0.002 0.000 1.194 43 S CA -0.683 57.514 58.200 -0.005 0.000 0.990 43 S CB 1.122 64.327 63.200 0.008 0.000 1.029 43 S HN 0.144 nan 8.310 nan 0.000 0.560 44 D N 0.244 120.649 120.400 0.009 0.000 2.619 44 D HA 0.262 4.904 4.640 0.003 0.000 0.224 44 D C -0.361 175.951 176.300 0.021 0.000 1.133 44 D CA -0.060 53.948 54.000 0.013 0.000 1.017 44 D CB -0.592 40.215 40.800 0.012 0.000 1.077 44 D HN 0.572 nan 8.370 nan 0.000 0.503 45 E N 1.398 121.615 120.200 0.027 0.000 2.293 45 E HA 0.442 4.793 4.350 0.003 0.000 0.270 45 E C -1.141 175.489 176.600 0.050 0.000 0.879 45 E CA -0.871 55.554 56.400 0.042 0.000 0.756 45 E CB 1.246 30.977 29.700 0.051 0.000 1.208 45 E HN 0.222 nan 8.360 nan 0.000 0.428 46 L N 5.909 127.162 121.223 0.050 0.000 2.305 46 L HA 0.371 4.713 4.340 0.003 0.000 0.284 46 L C 0.129 177.049 176.870 0.083 0.000 1.013 46 L CA -0.417 54.446 54.840 0.039 0.000 0.819 46 L CB 1.081 43.138 42.059 -0.004 0.000 1.227 46 L HN 0.698 nan 8.230 nan 0.000 0.417 47 L N 2.526 123.816 121.223 0.112 0.000 2.808 47 L HA 0.204 4.546 4.340 0.003 0.000 0.246 47 L C 2.093 179.025 176.870 0.103 0.000 1.153 47 L CA 0.078 55.051 54.840 0.221 0.000 0.956 47 L CB 0.445 42.641 42.059 0.230 0.000 1.270 47 L HN 0.840 nan 8.230 nan 0.000 0.528 48 G N 1.218 110.009 108.800 -0.014 0.000 2.469 48 G HA2 -0.269 3.693 3.960 0.003 0.000 0.220 48 G HA3 -0.269 3.693 3.960 0.003 0.000 0.220 48 G C 1.576 176.400 174.900 -0.128 0.000 1.136 48 G CA 1.408 46.466 45.100 -0.069 0.000 0.759 48 G HN 0.333 nan 8.290 nan 0.000 0.562 49 V N -2.323 117.439 119.914 -0.253 0.000 2.720 49 V HA -0.125 3.997 4.120 0.003 0.000 0.256 49 V C 2.187 178.034 176.094 -0.412 0.000 1.082 49 V CA 1.327 63.401 62.300 -0.377 0.000 1.101 49 V CB -1.011 30.502 31.823 -0.516 0.000 0.693 49 V HN 0.394 nan 8.190 nan 0.000 0.479 50 Y N 0.920 121.179 120.300 -0.067 0.000 2.490 50 Y HA 0.580 5.132 4.550 0.002 0.000 0.281 50 Y C 2.534 178.385 175.900 -0.082 0.000 1.174 50 Y CA 0.142 58.198 58.100 -0.074 0.000 1.295 50 Y CB -0.799 37.608 38.460 -0.087 0.000 1.062 50 Y HN 0.273 nan 8.280 nan 0.000 0.522 51 A N 0.470 123.290 122.820 0.001 0.000 1.892 51 A HA -0.239 4.082 4.320 0.003 0.000 0.218 51 A C 1.907 179.479 177.584 -0.019 0.000 1.188 51 A CA 2.328 54.346 52.037 -0.032 0.000 0.631 51 A CB -0.627 18.341 19.000 -0.054 0.000 0.822 51 A HN 0.310 nan 8.150 nan 0.000 0.447 52 D N -0.965 119.425 120.400 -0.016 0.000 2.117 52 D HA -0.132 4.509 4.640 0.003 0.000 0.197 52 D C 1.907 178.224 176.300 0.028 0.000 0.987 52 D CA 1.493 55.491 54.000 -0.004 0.000 0.829 52 D CB -0.331 40.457 40.800 -0.020 0.000 0.961 52 D HN 0.743 nan 8.370 nan 0.000 0.460 53 E N 0.092 120.315 120.200 0.037 0.000 2.106 53 E HA -0.099 4.253 4.350 0.003 0.000 0.192 53 E C 2.219 178.864 176.600 0.075 0.000 0.984 53 E CA 0.428 56.869 56.400 0.068 0.000 0.806 53 E CB -0.014 29.730 29.700 0.073 0.000 0.750 53 E HN 0.218 nan 8.360 nan 0.000 0.458 54 I N 0.600 121.188 120.570 0.030 0.000 2.226 54 I HA -0.280 3.892 4.170 0.003 0.000 0.245 54 I C 2.807 178.912 176.117 -0.019 0.000 1.100 54 I CA 1.131 62.420 61.300 -0.018 0.000 1.374 54 I CB -0.289 37.666 38.000 -0.076 0.000 1.057 54 I HN 0.100 nan 8.210 nan 0.000 0.413 55 R N 0.046 120.541 120.500 -0.009 0.000 2.096 55 R HA -0.249 4.093 4.340 0.003 0.000 0.235 55 R C 2.468 178.784 176.300 0.027 0.000 1.127 55 R CA 1.745 57.837 56.100 -0.013 0.000 0.968 55 R CB -0.310 29.983 30.300 -0.011 0.000 0.861 55 R HN 0.413 nan 8.270 nan 0.000 0.440 56 H N 0.223 119.280 119.070 -0.023 0.000 2.321 56 H HA -0.057 4.500 4.556 0.003 0.000 0.300 56 H C 1.913 177.238 175.328 -0.005 0.000 1.087 56 H CA 1.914 57.956 56.048 -0.011 0.000 1.319 56 H CB 0.129 29.885 29.762 -0.009 0.000 1.379 56 H HN 0.172 nan 8.280 nan 0.000 0.501 57 Q N 0.029 119.793 119.800 -0.061 0.000 2.167 57 Q HA -0.086 4.255 4.340 0.003 0.000 0.202 57 Q C 2.659 178.607 176.000 -0.088 0.000 0.970 57 Q CA 1.177 56.915 55.803 -0.109 0.000 0.855 57 Q CB -0.367 28.355 28.738 -0.025 0.000 0.911 57 Q HN 0.420 nan 8.270 nan 0.000 0.438 58 V N 0.866 120.752 119.914 -0.047 0.000 2.332 58 V HA -0.256 3.865 4.120 0.003 0.000 0.248 58 V C 2.285 178.404 176.094 0.041 0.000 1.055 58 V CA 2.182 64.491 62.300 0.015 0.000 1.038 58 V CB -0.925 30.855 31.823 -0.071 0.000 0.651 58 V HN 0.376 nan 8.190 nan 0.000 0.450 59 T N 0.288 114.822 114.554 -0.034 0.000 2.746 59 T HA -0.042 4.310 4.350 0.003 0.000 0.267 59 T C 1.013 175.674 174.700 -0.066 0.000 1.039 59 T CA 0.841 62.921 62.100 -0.034 0.000 1.142 59 T CB -0.280 68.548 68.868 -0.066 0.000 0.866 59 T HN 0.196 nan 8.240 nan 0.000 0.444 63 Q N 0.463 120.270 119.800 0.012 0.000 2.408 63 Q HA 0.322 4.663 4.340 0.003 0.000 0.205 63 Q C 1.085 177.088 176.000 0.005 0.000 0.919 63 Q CA 0.034 55.834 55.803 -0.005 0.000 0.932 63 Q CB 0.547 29.277 28.738 -0.014 0.000 1.058 63 Q HN 0.476 nan 8.270 nan 0.000 0.517 64 L N 1.319 122.572 121.223 0.049 0.000 2.490 64 L HA 0.183 4.525 4.340 0.003 0.000 0.274 64 L C 0.062 176.946 176.870 0.023 0.000 1.201 64 L CA -0.155 54.723 54.840 0.064 0.000 0.869 64 L CB 0.337 42.496 42.059 0.166 0.000 1.123 64 L HN -0.035 nan 8.230 nan 0.000 0.484 65 A N 3.905 126.722 122.820 -0.006 0.000 2.517 65 A HA 0.519 4.841 4.320 0.003 0.000 0.297 65 A C -1.018 176.536 177.584 -0.049 0.000 1.050 65 A CA -0.700 51.311 52.037 -0.044 0.000 0.694 65 A CB 1.260 20.223 19.000 -0.062 0.000 1.277 65 A HN 0.511 nan 8.150 nan 0.000 0.400 66 L N 2.516 123.695 121.223 -0.074 0.000 2.540 66 L HA 0.339 4.680 4.340 0.003 0.000 0.276 66 L C 1.211 178.051 176.870 -0.051 0.000 1.212 66 L CA 1.320 56.116 54.840 -0.072 0.000 0.893 66 L CB 0.416 42.414 42.059 -0.102 0.000 1.138 66 L HN 0.928 nan 8.230 nan 0.000 0.491 67 T N 0.345 114.882 114.554 -0.029 0.000 2.881 67 T HA 0.324 4.676 4.350 0.003 0.000 0.278 67 T C 1.311 176.012 174.700 0.002 0.000 0.982 67 T CA -0.142 61.945 62.100 -0.022 0.000 0.989 67 T CB 1.089 69.949 68.868 -0.013 0.000 1.058 67 T HN 0.725 nan 8.240 nan 0.000 0.529 68 S N 0.394 116.085 115.700 -0.015 0.000 2.368 68 S HA -0.156 4.315 4.470 0.003 0.000 0.225 68 S C 1.394 176.037 174.600 0.072 0.000 1.030 68 S CA 1.206 59.404 58.200 -0.003 0.000 0.999 68 S CB -0.793 62.382 63.200 -0.043 0.000 0.844 68 S HN 0.753 nan 8.310 nan 0.000 0.459 69 D N 1.720 122.150 120.400 0.050 0.000 2.144 69 D HA -0.053 4.589 4.640 0.003 0.000 0.199 69 D C 2.076 178.437 176.300 0.101 0.000 0.984 69 D CA 1.287 55.328 54.000 0.069 0.000 0.834 69 D CB -0.354 40.468 40.800 0.037 0.000 0.955 69 D HN 0.658 nan 8.370 nan 0.000 0.465 70 E N -0.347 119.897 120.200 0.074 0.000 2.072 70 E HA -0.150 4.202 4.350 0.003 0.000 0.191 70 E C 1.915 178.560 176.600 0.075 0.000 0.985 70 E CA 0.388 56.832 56.400 0.074 0.000 0.801 70 E CB -0.198 29.505 29.700 0.006 0.000 0.750 70 E HN 0.227 nan 8.360 nan 0.000 0.452 71 F N 1.574 121.475 119.950 -0.082 0.000 2.095 71 F HA -0.247 4.282 4.527 0.003 0.000 0.298 71 F C 2.023 177.777 175.800 -0.077 0.000 1.104 71 F CA 1.245 59.165 58.000 -0.133 0.000 1.232 71 F CB -0.011 38.888 39.000 -0.168 0.000 0.987 71 F HN -0.043 nan 8.300 nan 0.000 0.475 72 I N -0.336 120.366 120.570 0.219 0.000 2.226 72 I HA -0.300 3.871 4.170 0.003 0.000 0.245 72 I C 2.333 178.480 176.117 0.050 0.000 1.100 72 I CA 1.539 62.927 61.300 0.148 0.000 1.374 72 I CB -1.555 36.542 38.000 0.162 0.000 1.057 72 I HN 0.291 nan 8.210 nan 0.000 0.413 73 Y N 2.003 122.291 120.300 -0.021 0.000 2.097 73 Y HA -0.239 4.312 4.550 0.003 0.000 0.282 73 Y C 2.493 178.368 175.900 -0.042 0.000 1.152 73 Y CA 1.773 59.865 58.100 -0.013 0.000 1.136 73 Y CB -0.553 37.912 38.460 0.008 0.000 0.975 73 Y HN 0.029 nan 8.280 nan 0.000 0.498 74 L N -0.799 120.251 121.223 -0.288 0.000 2.083 74 L HA -0.222 4.120 4.340 0.003 0.000 0.209 74 L C 2.443 179.156 176.870 -0.262 0.000 1.083 74 L CA 1.500 56.101 54.840 -0.397 0.000 0.752 74 L CB -0.762 40.930 42.059 -0.611 0.000 0.899 74 L HN 0.156 nan 8.230 nan 0.000 0.433 75 S N -0.196 115.299 115.700 -0.342 0.000 2.419 75 S HA -0.143 4.329 4.470 0.003 0.000 0.233 75 S C 2.127 176.646 174.600 -0.135 0.000 1.016 75 S CA 1.393 59.447 58.200 -0.242 0.000 0.974 75 S CB -0.218 62.831 63.200 -0.251 0.000 0.786 75 S HN 0.627 nan 8.310 nan 0.000 0.492 76 S N 0.797 116.401 115.700 -0.160 0.000 2.515 76 S HA 0.132 4.603 4.470 0.003 0.000 0.231 76 S C 0.569 175.059 174.600 -0.184 0.000 0.987 76 S CA 0.076 58.194 58.200 -0.138 0.000 0.936 76 S CB -0.483 62.653 63.200 -0.108 0.000 0.766 76 S HN 0.324 nan 8.310 nan 0.000 0.528 77 L N 1.541 122.630 121.223 -0.224 0.000 2.416 77 L HA 0.389 4.731 4.340 0.003 0.000 0.262 77 L C -1.373 175.243 176.870 -0.423 0.000 1.093 77 L CA -2.248 52.386 54.840 -0.343 0.000 0.801 77 L CB 0.577 42.480 42.059 -0.259 0.000 1.191 77 L HN -0.053 nan 8.230 nan 0.000 0.459 78 P HA 0.002 nan 4.420 nan 0.000 0.249 78 P C 0.890 177.891 177.300 -0.497 0.000 1.229 78 P CA 0.684 63.459 63.100 -0.542 0.000 0.788 78 P CB 0.171 31.566 31.700 -0.508 0.000 1.072 79 F N -0.927 118.838 119.950 -0.309 0.000 2.473 79 F HA 0.205 4.734 4.527 0.003 0.000 0.294 79 F C 1.112 176.622 175.800 -0.483 0.000 1.103 79 F CA 0.036 57.685 58.000 -0.585 0.000 1.442 79 F CB -0.809 37.477 39.000 -1.191 0.000 1.097 79 F HN -0.256 nan 8.300 nan 0.000 0.547 80 F N 0.612 120.641 119.950 0.131 0.000 2.469 80 F HA 0.453 4.982 4.527 0.003 0.000 0.332 80 F C 0.277 176.130 175.800 0.089 0.000 1.103 80 F CA -1.433 56.647 58.000 0.133 0.000 0.979 80 F CB 0.897 39.968 39.000 0.119 0.000 1.137 80 F HN -0.250 nan 8.300 nan 0.000 0.463 81 Q N 1.883 121.889 119.800 0.342 0.000 2.260 81 Q HA 0.145 4.486 4.340 0.003 0.000 0.242 81 Q C 0.075 176.244 176.000 0.282 0.000 0.932 81 Q CA -0.630 55.330 55.803 0.261 0.000 0.891 81 Q CB 1.341 30.249 28.738 0.283 0.000 1.222 81 Q HN 0.565 nan 8.270 nan 0.000 0.453 82 D N 1.259 121.789 120.400 0.217 0.000 2.219 82 D HA -0.161 4.480 4.640 0.003 0.000 0.205 82 D C 1.274 177.766 176.300 0.321 0.000 0.970 82 D CA 1.138 55.298 54.000 0.268 0.000 0.851 82 D CB 0.004 40.956 40.800 0.255 0.000 0.943 82 D HN 0.619 nan 8.370 nan 0.000 0.488 83 D N 0.220 120.790 120.400 0.283 0.000 2.123 83 D HA -0.253 4.388 4.640 0.003 0.000 0.196 83 D C 2.141 178.606 176.300 0.274 0.000 0.992 83 D CA 0.923 55.114 54.000 0.318 0.000 0.833 83 D CB -1.067 39.956 40.800 0.371 0.000 0.954 83 D HN 0.318 nan 8.370 nan 0.000 0.455 84 Y N 1.284 121.618 120.300 0.057 0.000 2.145 84 Y HA -0.048 4.504 4.550 0.003 0.000 0.286 84 Y C 2.324 178.132 175.900 -0.153 0.000 1.145 84 Y CA 1.311 59.163 58.100 -0.414 0.000 1.148 84 Y CB -0.423 37.827 38.460 -0.350 0.000 0.981 84 Y HN -0.075 nan 8.280 nan 0.000 0.507 85 L N -0.656 120.463 121.223 -0.174 0.000 2.083 85 L HA -0.262 4.080 4.340 0.003 0.000 0.209 85 L C 2.569 179.416 176.870 -0.039 0.000 1.083 85 L CA 1.439 56.084 54.840 -0.326 0.000 0.752 85 L CB -0.793 41.011 42.059 -0.425 0.000 0.899 85 L HN 0.380 nan 8.230 nan 0.000 0.433 86 H N -1.814 117.327 119.070 0.118 0.000 2.389 86 H HA -0.232 4.325 4.556 0.003 0.000 0.299 86 H C 2.001 177.354 175.328 0.042 0.000 1.081 86 H CA 2.088 58.222 56.048 0.143 0.000 1.345 86 H CB -0.102 29.747 29.762 0.144 0.000 1.393 86 H HN 0.497 nan 8.280 nan 0.000 0.520 87 W N 1.502 122.726 121.300 -0.127 0.000 2.381 87 W HA -0.163 4.499 4.660 0.003 0.000 0.301 87 W C 2.301 178.644 176.519 -0.293 0.000 1.205 87 W CA 0.712 57.934 57.345 -0.205 0.000 1.285 87 W CB -0.458 28.782 29.460 -0.367 0.000 1.133 87 W HN 0.054 nan 8.180 nan 0.000 0.521 88 L N 1.698 122.677 121.223 -0.407 0.000 2.083 88 L HA -0.127 4.215 4.340 0.003 0.000 0.209 88 L C 2.628 179.272 176.870 -0.377 0.000 1.083 88 L CA 2.244 56.733 54.840 -0.586 0.000 0.752 88 L CB -1.012 40.569 42.059 -0.797 0.000 0.899 88 L HN 0.097 nan 8.230 nan 0.000 0.433 89 R N -0.779 119.574 120.500 -0.245 0.000 2.120 89 R HA -0.154 4.188 4.340 0.003 0.000 0.234 89 R C 1.181 177.359 176.300 -0.203 0.000 1.123 89 R CA 1.693 57.688 56.100 -0.175 0.000 0.975 89 R CB -0.140 30.064 30.300 -0.160 0.000 0.866 89 R HN 0.405 nan 8.270 nan 0.000 0.446 90 D N -0.567 119.683 120.400 -0.251 0.000 2.350 90 D HA -0.050 4.591 4.640 0.003 0.000 0.213 90 D C -0.102 175.984 176.300 -0.357 0.000 1.031 90 D CA 0.133 53.976 54.000 -0.262 0.000 0.861 90 D CB -0.054 40.609 40.800 -0.228 0.000 0.926 90 D HN 0.113 nan 8.370 nan 0.000 0.520 91 F N 2.598 122.175 119.950 -0.622 0.000 2.578 91 F HA 0.146 4.675 4.527 0.003 0.000 0.376 91 F C 0.356 175.868 175.800 -0.479 0.000 1.085 91 F CA 0.029 57.606 58.000 -0.704 0.000 1.260 91 F CB 0.399 38.869 39.000 -0.883 0.000 1.095 91 F HN -0.356 nan 8.300 nan 0.000 0.573 92 R N 6.012 125.821 120.500 -1.151 0.000 2.621 92 R HA 0.261 4.602 4.340 0.003 0.000 0.284 92 R C -1.293 174.322 176.300 -1.143 0.000 0.998 92 R CA -1.030 54.568 56.100 -0.837 0.000 0.895 92 R CB 1.186 31.248 30.300 -0.396 0.000 1.195 92 R HN 0.562 nan 8.270 nan 0.000 0.450 93 F N 1.857 121.384 119.950 -0.704 0.000 2.607 93 F HA 0.016 4.545 4.527 0.003 0.000 0.374 93 F C 1.179 176.854 175.800 -0.208 0.000 1.104 93 F CA 0.842 58.523 58.000 -0.533 0.000 1.296 93 F CB 0.471 39.122 39.000 -0.581 0.000 1.085 93 F HN 0.071 nan 8.300 nan 0.000 0.584 94 K N 5.682 126.229 120.400 0.246 0.000 2.414 94 K HA 0.222 4.543 4.320 0.003 0.000 0.251 94 K C -2.028 174.855 176.600 0.473 0.000 1.037 94 K CA -1.508 54.934 56.287 0.258 0.000 0.980 94 K CB 1.252 33.851 32.500 0.165 0.000 1.280 94 K HN 0.219 nan 8.250 nan 0.000 0.451 95 P HA -0.182 nan 4.420 nan 0.000 0.220 95 P C 0.193 177.540 177.300 0.078 0.000 1.144 95 P CA 1.114 64.367 63.100 0.255 0.000 0.800 95 P CB 0.323 32.117 31.700 0.155 0.000 0.772 96 E N -0.747 119.511 120.200 0.097 0.000 2.409 96 E HA -0.142 4.210 4.350 0.003 0.000 0.198 96 E C 1.758 178.378 176.600 0.033 0.000 1.024 96 E CA 0.760 57.188 56.400 0.047 0.000 0.861 96 E CB -0.708 29.026 29.700 0.057 0.000 0.788 96 E HN 0.448 nan 8.360 nan 0.000 0.521 97 Q N -0.337 119.500 119.800 0.061 0.000 2.432 97 Q HA 0.071 4.413 4.340 0.003 0.000 0.205 97 Q C -0.311 175.600 176.000 -0.149 0.000 0.945 97 Q CA 0.298 56.121 55.803 0.034 0.000 0.924 97 Q CB 0.744 29.613 28.738 0.218 0.000 1.016 97 Q HN 0.065 nan 8.270 nan 0.000 0.503 98 V N 1.568 121.315 119.914 -0.278 0.000 2.409 98 V HA 0.246 4.368 4.120 0.003 0.000 0.291 98 V C -0.343 175.619 176.094 -0.220 0.000 1.020 98 V CA -0.701 61.361 62.300 -0.396 0.000 0.848 98 V CB 1.659 33.058 31.823 -0.708 0.000 0.990 98 V HN 0.101 nan 8.190 nan 0.000 0.430 99 S N 4.370 119.975 115.700 -0.158 0.000 2.456 99 S HA 0.755 5.227 4.470 0.003 0.000 0.316 99 S C -0.849 173.692 174.600 -0.097 0.000 1.089 99 S CA -0.685 57.455 58.200 -0.100 0.000 1.101 99 S CB 1.550 64.714 63.200 -0.060 0.000 0.995 99 S HN 0.372 nan 8.310 nan 0.000 0.468 100 V N 2.821 122.680 119.914 -0.093 0.000 2.384 100 V HA 0.852 4.974 4.120 0.003 0.000 0.287 100 V C 0.368 176.429 176.094 -0.055 0.000 1.020 100 V CA -0.206 62.038 62.300 -0.093 0.000 0.850 100 V CB 0.712 32.469 31.823 -0.111 0.000 0.987 100 V HN 1.217 nan 8.190 nan 0.000 0.436 101 A N 4.556 127.355 122.820 -0.034 0.000 2.532 101 A HA 0.988 5.309 4.320 0.003 0.000 0.290 101 A C -1.280 176.310 177.584 0.010 0.000 1.143 101 A CA -0.677 51.358 52.037 -0.003 0.000 0.728 101 A CB 2.269 21.281 19.000 0.020 0.000 1.317 101 A HN 0.612 nan 8.150 nan 0.000 0.414 102 V N 1.442 121.371 119.914 0.024 0.000 2.638 102 V HA 0.582 4.704 4.120 0.003 0.000 0.306 102 V C -1.103 175.034 176.094 0.071 0.000 1.052 102 V CA -0.403 61.903 62.300 0.010 0.000 0.885 102 V CB 1.707 33.512 31.823 -0.030 0.000 0.999 102 V HN 1.205 nan 8.190 nan 0.000 0.424 103 H N 1.361 120.430 119.070 -0.002 0.000 2.782 103 H HA 0.608 5.166 4.556 0.003 0.000 0.347 103 H C -0.447 174.883 175.328 0.004 0.000 1.038 103 H CA -0.784 55.264 56.048 0.000 0.000 1.255 103 H CB 1.468 31.233 29.762 0.004 0.000 1.623 103 H HN 0.535 nan 8.280 nan 0.000 0.525 104 D N 3.247 123.634 120.400 -0.022 0.000 2.811 104 D HA -0.199 4.442 4.640 0.003 0.000 0.231 104 D C 1.320 177.542 176.300 -0.129 0.000 1.157 104 D CA 2.057 56.022 54.000 -0.058 0.000 0.716 104 D CB -1.466 39.334 40.800 -0.001 0.000 1.077 104 D HN 1.405 nan 8.370 nan 0.000 0.428 105 G N -0.803 107.922 108.800 -0.125 0.000 2.179 105 G HA2 -0.369 3.593 3.960 0.003 0.000 0.260 105 G HA3 -0.369 3.593 3.960 0.003 0.000 0.260 105 G C 0.270 175.091 174.900 -0.132 0.000 0.977 105 G CA 0.709 45.743 45.100 -0.110 0.000 0.641 105 G HN 0.487 nan 8.290 nan 0.000 0.533 106 K N -0.157 120.097 120.400 -0.244 0.000 2.156 106 K HA 0.624 4.946 4.320 0.003 0.000 0.271 106 K C -0.118 176.401 176.600 -0.134 0.000 0.995 106 K CA -0.991 55.166 56.287 -0.216 0.000 0.890 106 K CB 1.938 34.204 32.500 -0.390 0.000 1.073 106 K HN 0.109 nan 8.250 nan 0.000 0.454 107 L N 2.912 124.129 121.223 -0.009 0.000 2.360 107 L HA 0.160 4.501 4.340 0.003 0.000 0.276 107 L C -0.935 175.983 176.870 0.079 0.000 1.121 107 L CA 0.472 55.304 54.840 -0.015 0.000 0.845 107 L CB 0.398 42.397 42.059 -0.100 0.000 1.143 107 L HN 0.480 nan 8.230 nan 0.000 0.452 108 D N 6.146 126.582 120.400 0.060 0.000 2.408 108 D HA 0.507 5.149 4.640 0.003 0.000 0.243 108 D C -0.680 175.637 176.300 0.029 0.000 1.075 108 D CA 0.227 54.306 54.000 0.131 0.000 0.832 108 D CB 1.565 42.473 40.800 0.180 0.000 1.162 108 D HN 0.401 nan 8.370 nan 0.000 0.515 109 I N 1.879 122.486 120.570 0.061 0.000 2.478 109 I HA 0.389 4.560 4.170 0.003 0.000 0.287 109 I C -0.106 176.033 176.117 0.037 0.000 1.042 109 I CA -0.769 60.521 61.300 -0.018 0.000 1.067 109 I CB 2.220 40.147 38.000 -0.122 0.000 1.233 109 I HN -0.037 nan 8.210 nan 0.000 0.431 110 R N 6.977 127.467 120.500 -0.016 0.000 2.670 110 R HA 0.790 5.132 4.340 0.003 0.000 0.289 110 R C -1.637 174.626 176.300 -0.061 0.000 0.965 110 R CA -0.556 55.538 56.100 -0.009 0.000 0.899 110 R CB 1.844 32.144 30.300 -0.001 0.000 1.173 110 R HN 0.621 nan 8.270 nan 0.000 0.456 111 I N 2.879 123.426 120.570 -0.038 0.000 2.498 111 I HA 0.615 4.787 4.170 0.003 0.000 0.290 111 I C -0.763 175.370 176.117 0.026 0.000 1.032 111 I CA -0.908 60.351 61.300 -0.069 0.000 1.073 111 I CB 2.158 40.103 38.000 -0.092 0.000 1.251 111 I HN 0.728 nan 8.210 nan 0.000 0.426 112 A N 4.097 126.944 122.820 0.046 0.000 2.520 112 A HA 1.006 5.328 4.320 0.003 0.000 0.298 112 A C -0.365 177.303 177.584 0.139 0.000 1.051 112 A CA -0.130 51.960 52.037 0.087 0.000 0.690 112 A CB 1.989 21.018 19.000 0.048 0.000 1.281 112 A HN 1.063 nan 8.150 nan 0.000 0.402 113 G N -0.346 108.556 108.800 0.170 0.000 2.351 113 G HA2 0.438 4.399 3.960 0.003 0.000 0.279 113 G HA3 0.438 4.399 3.960 0.003 0.000 0.279 113 G C -1.226 173.820 174.900 0.244 0.000 1.297 113 G CA -0.829 44.393 45.100 0.202 0.000 0.886 113 G HN 1.000 nan 8.290 nan 0.000 0.493 114 L N 0.717 122.104 121.223 0.274 0.000 2.540 114 L HA 0.073 4.414 4.340 0.003 0.000 0.276 114 L C 1.602 178.726 176.870 0.423 0.000 1.212 114 L CA -0.254 54.776 54.840 0.318 0.000 0.893 114 L CB 0.517 42.762 42.059 0.311 0.000 1.138 114 L HN 0.698 nan 8.230 nan 0.000 0.491 115 W N 4.545 125.964 121.300 0.198 0.000 2.325 115 W HA -0.235 4.426 4.660 0.003 0.000 0.299 115 W C 2.462 179.141 176.519 0.267 0.000 1.215 115 W CA 1.179 58.653 57.345 0.215 0.000 1.244 115 W CB -0.531 29.031 29.460 0.171 0.000 1.140 115 W HN 0.800 nan 8.180 nan 0.000 0.523 116 C N -0.513 118.996 119.300 0.347 0.000 2.437 116 C HA -0.007 4.455 4.460 0.003 0.000 0.283 116 C C 1.990 177.235 174.990 0.426 0.000 1.424 116 C CA 1.168 60.330 59.018 0.240 0.000 1.782 116 C CB -1.271 26.580 27.740 0.185 0.000 1.833 116 C HN 0.419 nan 8.230 nan 0.000 0.532 117 E N 0.825 121.310 120.200 0.474 0.000 2.110 117 E HA 0.012 4.363 4.350 0.003 0.000 0.193 117 E C 2.310 179.186 176.600 0.461 0.000 0.950 117 E CA 0.599 57.318 56.400 0.531 0.000 0.840 117 E CB -0.106 29.867 29.700 0.455 0.000 0.809 117 E HN 0.404 nan 8.360 nan 0.000 0.465 118 V N 2.271 122.497 119.914 0.519 0.000 2.469 118 V HA -0.171 3.950 4.120 0.003 0.000 0.251 118 V C 1.697 178.144 176.094 0.589 0.000 1.064 118 V CA 0.901 63.591 62.300 0.651 0.000 1.066 118 V CB -0.385 31.758 31.823 0.534 0.000 0.667 118 V HN 0.238 nan 8.190 nan 0.000 0.461 122 E N 1.232 121.678 120.200 0.410 0.000 2.048 122 E HA -0.253 4.099 4.350 0.003 0.000 0.202 122 E C 1.620 178.354 176.600 0.223 0.000 1.021 122 E CA 2.686 59.264 56.400 0.297 0.000 0.825 122 E CB -0.192 29.670 29.700 0.270 0.000 0.756 122 E HN 0.085 nan 8.360 nan 0.000 0.454 123 V N 1.691 121.704 119.914 0.167 0.000 2.283 123 V HA -0.132 3.989 4.120 0.003 0.000 0.243 123 V C -0.820 175.341 176.094 0.111 0.000 1.039 123 V CA 2.116 64.489 62.300 0.123 0.000 1.016 123 V CB -1.305 30.552 31.823 0.057 0.000 0.650 123 V HN 0.373 nan 8.190 nan 0.000 0.449 124 P HA -0.142 nan 4.420 nan 0.000 0.217 124 P C 1.954 179.288 177.300 0.057 0.000 1.150 124 P CA 1.256 64.388 63.100 0.055 0.000 0.832 124 P CB -0.019 31.683 31.700 0.004 0.000 0.787 125 L N -0.403 120.890 121.223 0.117 0.000 2.056 125 L HA -0.087 4.254 4.340 0.003 0.000 0.207 125 L C 2.546 179.474 176.870 0.096 0.000 1.078 125 L CA 1.574 56.485 54.840 0.119 0.000 0.749 125 L CB -1.578 40.597 42.059 0.194 0.000 0.901 125 L HN -0.187 nan 8.230 nan 0.000 0.433 126 L N -0.649 120.656 121.223 0.137 0.000 2.042 126 L HA -0.217 4.125 4.340 0.003 0.000 0.210 126 L C 2.632 179.554 176.870 0.087 0.000 1.076 126 L CA 1.307 56.230 54.840 0.138 0.000 0.749 126 L CB -0.929 41.224 42.059 0.156 0.000 0.893 126 L HN 0.376 nan 8.230 nan 0.000 0.432 127 A N -0.674 122.192 122.820 0.076 0.000 1.969 127 A HA -0.121 4.201 4.320 0.003 0.000 0.218 127 A C 2.335 179.933 177.584 0.023 0.000 1.169 127 A CA 1.521 53.592 52.037 0.057 0.000 0.635 127 A CB -0.662 18.374 19.000 0.060 0.000 0.810 127 A HN 0.200 nan 8.150 nan 0.000 0.445 128 V N 0.094 120.016 119.914 0.013 0.000 2.358 128 V HA -0.231 3.890 4.120 0.003 0.000 0.246 128 V C 2.406 178.471 176.094 -0.048 0.000 1.047 128 V CA 1.918 64.209 62.300 -0.015 0.000 1.035 128 V CB -0.564 31.251 31.823 -0.015 0.000 0.658 128 V HN 0.577 nan 8.190 nan 0.000 0.452 129 I N -0.242 120.300 120.570 -0.046 0.000 2.179 129 I HA -0.233 3.939 4.170 0.003 0.000 0.242 129 I C 2.610 178.634 176.117 -0.156 0.000 1.088 129 I CA 1.612 62.852 61.300 -0.100 0.000 1.357 129 I CB -0.482 37.479 38.000 -0.066 0.000 1.051 129 I HN 0.247 nan 8.210 nan 0.000 0.409 130 S N 0.209 115.856 115.700 -0.088 0.000 2.359 130 S HA -0.313 4.159 4.470 0.003 0.000 0.223 130 S C 1.967 176.472 174.600 -0.160 0.000 1.039 130 S CA 2.021 60.154 58.200 -0.113 0.000 1.042 130 S CB -0.408 62.820 63.200 0.046 0.000 0.915 130 S HN 0.489 nan 8.310 nan 0.000 0.439 131 E N 0.637 120.776 120.200 -0.102 0.000 2.110 131 E HA -0.104 4.248 4.350 0.003 0.000 0.193 131 E C 1.944 178.436 176.600 -0.180 0.000 0.988 131 E CA 0.939 57.261 56.400 -0.131 0.000 0.804 131 E CB -0.184 29.479 29.700 -0.062 0.000 0.745 131 E HN 0.506 nan 8.360 nan 0.000 0.458 132 I N 0.061 120.523 120.570 -0.180 0.000 2.179 132 I HA -0.256 3.916 4.170 0.003 0.000 0.242 132 I C 2.238 178.155 176.117 -0.335 0.000 1.088 132 I CA 0.737 61.925 61.300 -0.187 0.000 1.357 132 I CB -0.093 37.817 38.000 -0.149 0.000 1.051 132 I HN 0.089 nan 8.210 nan 0.000 0.409 133 V N 0.182 119.764 119.914 -0.553 0.000 2.307 133 V HA -0.274 3.847 4.120 0.003 0.000 0.245 133 V C 2.468 178.258 176.094 -0.506 0.000 1.045 133 V CA 1.762 63.570 62.300 -0.820 0.000 1.024 133 V CB -0.922 30.364 31.823 -0.895 0.000 0.651 133 V HN 0.414 nan 8.190 nan 0.000 0.449 134 H N 1.087 119.916 119.070 -0.402 0.000 2.421 134 H HA -0.101 4.457 4.556 0.002 0.000 0.298 134 H C 2.464 177.573 175.328 -0.364 0.000 1.087 134 H CA 1.856 57.607 56.048 -0.495 0.000 1.330 134 H CB -0.142 28.931 29.762 -1.147 0.000 1.388 134 H HN 0.526 nan 8.280 nan 0.000 0.526 135 R N 0.776 121.163 120.500 -0.188 0.000 2.236 135 R HA 0.049 4.390 4.340 0.003 0.000 0.208 135 R C 1.976 178.283 176.300 0.012 0.000 1.036 135 R CA 0.442 56.510 56.100 -0.054 0.000 1.001 135 R CB 0.033 30.308 30.300 -0.041 0.000 0.896 135 R HN 0.133 nan 8.270 nan 0.000 0.464 136 R N 0.894 121.390 120.500 -0.006 0.000 2.066 136 R HA 0.107 4.449 4.340 0.003 0.000 0.224 136 R C 2.259 178.609 176.300 0.083 0.000 1.122 136 R CA 1.179 57.317 56.100 0.063 0.000 0.974 136 R CB -0.029 30.358 30.300 0.145 0.000 0.871 136 R HN 0.238 nan 8.270 nan 0.000 0.435 137 R N -0.296 120.247 120.500 0.073 0.000 2.153 137 R HA 0.074 4.416 4.340 0.003 0.000 0.218 137 R C 0.396 176.775 176.300 0.133 0.000 1.072 137 R CA 0.728 56.890 56.100 0.102 0.000 0.990 137 R CB 0.296 30.652 30.300 0.093 0.000 0.889 137 R HN -0.059 nan 8.270 nan 0.000 0.452 138 S N 0.160 115.967 115.700 0.177 0.000 2.128 138 S HA 0.051 4.523 4.470 0.003 0.000 0.157 138 S C 0.675 175.417 174.600 0.236 0.000 1.650 138 S CA -0.467 57.878 58.200 0.241 0.000 1.269 138 S CB 1.332 64.791 63.200 0.431 0.000 1.227 138 S HN 0.329 nan 8.310 nan 0.000 0.405 139 T N -1.051 113.590 114.554 0.145 0.000 3.072 139 T HA -0.022 4.330 4.350 0.003 0.000 0.266 139 T C 1.328 176.086 174.700 0.096 0.000 1.127 139 T CA 0.851 63.021 62.100 0.117 0.000 1.107 139 T CB -0.065 68.850 68.868 0.079 0.000 0.910 139 T HN 0.154 nan 8.240 nan 0.000 0.513 140 Q N 0.709 120.557 119.800 0.081 0.000 2.360 140 Q HA 0.371 4.712 4.340 0.003 0.000 0.202 140 Q C 0.172 176.180 176.000 0.014 0.000 0.915 140 Q CA -0.210 55.618 55.803 0.042 0.000 0.943 140 Q CB 0.041 28.796 28.738 0.028 0.000 1.064 140 Q HN 0.448 nan 8.270 nan 0.000 0.511 141 V N 2.021 121.944 119.914 0.016 0.000 2.585 141 V HA 0.174 4.295 4.120 0.003 0.000 0.296 141 V C 0.642 176.686 176.094 -0.083 0.000 1.035 141 V CA 0.237 62.473 62.300 -0.105 0.000 1.084 141 V CB 0.685 32.310 31.823 -0.331 0.000 0.953 141 V HN 0.327 nan 8.190 nan 0.000 0.483 142 T N 0.057 114.547 114.554 -0.108 0.000 2.932 142 T HA 0.318 4.670 4.350 0.003 0.000 0.289 142 T C 1.273 175.916 174.700 -0.094 0.000 1.039 142 T CA 0.079 62.138 62.100 -0.068 0.000 1.024 142 T CB 1.598 70.439 68.868 -0.045 0.000 1.090 142 T HN 0.783 nan 8.240 nan 0.000 0.496 143 T N -0.943 113.580 114.554 -0.052 0.000 2.803 143 T HA -0.161 4.191 4.350 0.003 0.000 0.269 143 T C 1.242 175.911 174.700 -0.052 0.000 1.052 143 T CA 1.503 63.576 62.100 -0.045 0.000 1.136 143 T CB -0.746 68.118 68.868 -0.007 0.000 0.864 143 T HN 0.627 nan 8.240 nan 0.000 0.467 144 D N 1.486 121.859 120.400 -0.045 0.000 2.123 144 D HA -0.096 4.545 4.640 0.003 0.000 0.196 144 D C 2.424 178.689 176.300 -0.059 0.000 0.992 144 D CA 1.187 55.162 54.000 -0.042 0.000 0.833 144 D CB -0.353 40.428 40.800 -0.032 0.000 0.954 144 D HN 0.589 nan 8.370 nan 0.000 0.455 145 Q N 0.124 119.877 119.800 -0.079 0.000 2.124 145 Q HA -0.067 4.275 4.340 0.003 0.000 0.202 145 Q C 2.188 178.122 176.000 -0.109 0.000 0.977 145 Q CA 1.339 57.085 55.803 -0.094 0.000 0.850 145 Q CB -0.060 28.606 28.738 -0.119 0.000 0.901 145 Q HN 0.223 nan 8.270 nan 0.000 0.429 146 A N 0.164 122.907 122.820 -0.128 0.000 1.898 146 A HA -0.116 4.205 4.320 0.003 0.000 0.216 146 A C 2.303 179.834 177.584 -0.088 0.000 1.181 146 A CA 1.151 53.112 52.037 -0.127 0.000 0.620 146 A CB -0.623 18.295 19.000 -0.137 0.000 0.819 146 A HN 0.203 nan 8.150 nan 0.000 0.442 147 V N -0.090 119.782 119.914 -0.069 0.000 2.343 147 V HA -0.270 3.852 4.120 0.003 0.000 0.247 147 V C 2.764 178.824 176.094 -0.056 0.000 1.051 147 V CA 2.368 64.635 62.300 -0.054 0.000 1.036 147 V CB -0.697 31.104 31.823 -0.037 0.000 0.654 147 V HN 0.683 nan 8.190 nan 0.000 0.451 148 Q N 0.105 119.872 119.800 -0.054 0.000 2.124 148 Q HA -0.239 4.102 4.340 0.003 0.000 0.202 148 Q C 2.150 178.116 176.000 -0.056 0.000 0.977 148 Q CA 2.043 57.817 55.803 -0.049 0.000 0.850 148 Q CB -0.432 28.280 28.738 -0.044 0.000 0.901 148 Q HN 0.665 nan 8.270 nan 0.000 0.429 149 Q N -0.560 119.200 119.800 -0.067 0.000 2.084 149 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 149 Q C 1.831 177.784 176.000 -0.079 0.000 0.978 149 Q CA 1.577 57.337 55.803 -0.071 0.000 0.844 149 Q CB -0.505 28.185 28.738 -0.081 0.000 0.898 149 Q HN 0.459 nan 8.270 nan 0.000 0.426 150 L N 0.288 121.459 121.223 -0.088 0.000 2.017 150 L HA -0.127 4.215 4.340 0.003 0.000 0.208 150 L C 2.093 178.898 176.870 -0.109 0.000 1.073 150 L CA 1.852 56.626 54.840 -0.110 0.000 0.745 150 L CB -0.445 41.549 42.059 -0.110 0.000 0.894 150 L HN 0.133 nan 8.230 nan 0.000 0.432 151 R N -1.270 119.183 120.500 -0.078 0.000 2.105 151 R HA -0.143 4.199 4.340 0.003 0.000 0.239 151 R C 2.074 178.344 176.300 -0.049 0.000 1.135 151 R CA 1.849 57.915 56.100 -0.058 0.000 0.967 151 R CB -0.808 29.470 30.300 -0.038 0.000 0.861 151 R HN 0.424 nan 8.270 nan 0.000 0.442 152 T N 1.076 115.601 114.554 -0.049 0.000 2.746 152 T HA -0.130 4.222 4.350 0.003 0.000 0.267 152 T C 1.591 176.265 174.700 -0.043 0.000 1.039 152 T CA 1.314 63.391 62.100 -0.039 0.000 1.142 152 T CB -0.025 68.821 68.868 -0.038 0.000 0.866 152 T HN 0.301 nan 8.240 nan 0.000 0.444 153 K N 0.664 121.022 120.400 -0.069 0.000 2.148 153 K HA 0.100 4.421 4.320 0.003 0.000 0.204 153 K C 2.186 178.740 176.600 -0.077 0.000 1.050 153 K CA 0.810 57.048 56.287 -0.081 0.000 0.942 153 K CB -0.240 32.188 32.500 -0.120 0.000 0.724 153 K HN 0.318 nan 8.250 nan 0.000 0.446 154 L N 0.901 122.062 121.223 -0.104 0.000 2.156 154 L HA -0.131 4.210 4.340 0.003 0.000 0.208 154 L C 2.171 179.082 176.870 0.068 0.000 1.095 154 L CA 1.119 55.909 54.840 -0.082 0.000 0.770 154 L CB -0.319 41.671 42.059 -0.115 0.000 0.914 154 L HN 0.213 nan 8.230 nan 0.000 0.439 155 E N 0.023 120.241 120.200 0.031 0.000 2.072 155 E HA -0.247 4.104 4.350 0.003 0.000 0.191 155 E C 2.215 178.839 176.600 0.039 0.000 0.985 155 E CA 1.124 57.549 56.400 0.041 0.000 0.801 155 E CB -0.058 29.650 29.700 0.014 0.000 0.750 155 E HN 0.560 nan 8.360 nan 0.000 0.452 156 Q N -0.035 119.778 119.800 0.022 0.000 2.084 156 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 156 Q C 2.016 178.023 176.000 0.011 0.000 0.978 156 Q CA 1.378 57.185 55.803 0.007 0.000 0.844 156 Q CB -0.262 28.471 28.738 -0.008 0.000 0.898 156 Q HN 0.262 nan 8.270 nan 0.000 0.426 157 F N 1.984 121.862 119.950 -0.119 0.000 2.126 157 F HA -0.224 4.305 4.527 0.002 0.000 0.299 157 F C 1.732 177.460 175.800 -0.120 0.000 1.096 157 F CA 1.335 59.239 58.000 -0.160 0.000 1.255 157 F CB -0.086 38.797 39.000 -0.196 0.000 0.997 157 F HN 0.034 nan 8.300 nan 0.000 0.479 158 N N 0.837 119.598 118.700 0.101 0.000 2.142 158 N HA -0.124 4.618 4.740 0.003 0.000 0.186 158 N C 2.049 177.499 175.510 -0.100 0.000 1.023 158 N CA 1.395 54.454 53.050 0.016 0.000 0.852 158 N CB -0.837 37.724 38.487 0.123 0.000 0.998 158 N HN 0.435 nan 8.380 nan 0.000 0.424 159 A N 1.247 124.028 122.820 -0.065 0.000 1.902 159 A HA -0.053 4.269 4.320 0.003 0.000 0.217 159 A C 2.199 179.718 177.584 -0.108 0.000 1.181 159 A CA 1.001 52.998 52.037 -0.067 0.000 0.623 159 A CB -0.698 18.281 19.000 -0.036 0.000 0.818 159 A HN 0.245 nan 8.150 nan 0.000 0.443 160 L N 0.311 121.440 121.223 -0.156 0.000 2.552 160 L HA -0.019 4.322 4.340 0.003 0.000 0.227 160 L C 1.977 178.707 176.870 -0.233 0.000 1.146 160 L CA 1.057 55.808 54.840 -0.147 0.000 0.858 160 L CB -0.096 41.912 42.059 -0.085 0.000 0.969 160 L HN 0.548 nan 8.230 nan 0.000 0.451 161 S N -1.646 113.835 115.700 -0.365 0.000 2.578 161 S HA 0.261 4.732 4.470 0.003 0.000 0.231 161 S C 1.743 176.199 174.600 -0.241 0.000 0.994 161 S CA 0.173 58.129 58.200 -0.408 0.000 0.956 161 S CB 0.580 63.299 63.200 -0.802 0.000 0.870 161 S HN 0.187 nan 8.310 nan 0.000 0.494 162 A N 2.993 125.717 122.820 -0.160 0.000 2.019 162 A HA -0.090 4.232 4.320 0.003 0.000 0.219 162 A C 1.796 179.342 177.584 -0.063 0.000 1.164 162 A CA 1.525 53.507 52.037 -0.093 0.000 0.644 162 A CB -0.538 18.424 19.000 -0.062 0.000 0.805 162 A HN 0.723 nan 8.150 nan 0.000 0.449 163 D N -0.412 119.952 120.400 -0.061 0.000 2.328 163 D HA 0.165 4.807 4.640 0.003 0.000 0.221 163 D C 0.510 176.805 176.300 -0.008 0.000 1.072 163 D CA 0.097 54.081 54.000 -0.028 0.000 0.850 163 D CB -0.499 40.287 40.800 -0.022 0.000 0.922 163 D HN 0.650 nan 8.370 nan 0.000 0.516 164 I N -3.807 116.745 120.570 -0.029 0.000 3.174 164 I HA 0.461 4.632 4.170 0.003 0.000 0.313 164 I C -1.105 175.006 176.117 -0.010 0.000 1.155 164 I CA -1.268 60.035 61.300 0.005 0.000 0.977 164 I CB 2.193 40.187 38.000 -0.010 0.000 1.248 164 I HN -0.398 nan 8.210 nan 0.000 0.453 165 D N 2.832 123.267 120.400 0.057 0.000 2.383 165 D HA 0.144 4.786 4.640 0.003 0.000 0.245 165 D C 0.219 176.514 176.300 -0.009 0.000 1.263 165 D CA 0.051 54.102 54.000 0.085 0.000 0.936 165 D CB 0.756 41.729 40.800 0.289 0.000 1.053 165 D HN 0.603 nan 8.370 nan 0.000 0.507 166 I N 3.345 123.842 120.570 -0.122 0.000 3.793 166 I HA -0.050 4.121 4.170 0.003 0.000 0.315 166 I C 2.024 177.945 176.117 -0.328 0.000 1.275 166 I CA 0.460 61.561 61.300 -0.331 0.000 1.214 166 I CB -0.316 37.399 38.000 -0.476 0.000 1.018 166 I HN 0.470 nan 8.210 nan 0.000 0.439 167 T N -2.761 111.679 114.554 -0.191 0.000 3.098 167 T HA -0.103 4.249 4.350 0.003 0.000 0.266 167 T C 1.360 175.909 174.700 -0.252 0.000 1.145 167 T CA 1.131 63.124 62.100 -0.179 0.000 1.092 167 T CB -0.604 68.130 68.868 -0.225 0.000 0.908 167 T HN 0.454 nan 8.240 nan 0.000 0.526 168 H N -0.756 118.475 119.070 0.268 0.000 2.549 168 H HA 0.306 4.864 4.556 0.003 0.000 0.279 168 H C -0.141 175.433 175.328 0.410 0.000 1.018 168 H CA -0.869 55.399 56.048 0.367 0.000 1.175 168 H CB -0.201 29.831 29.762 0.450 0.000 1.485 168 H HN 0.394 nan 8.280 nan 0.000 0.543 169 F N 2.907 122.834 119.950 -0.039 0.000 2.495 169 F HA 0.196 4.725 4.527 0.002 0.000 0.365 169 F C 0.078 175.926 175.800 0.081 0.000 1.090 169 F CA -0.050 57.836 58.000 -0.189 0.000 1.235 169 F CB 0.492 39.058 39.000 -0.723 0.000 1.119 169 F HN -0.198 nan 8.300 nan 0.000 0.562 170 K N 7.031 127.209 120.400 -0.371 0.000 2.471 170 K HA 0.491 4.813 4.320 0.003 0.000 0.252 170 K C -1.531 174.912 176.600 -0.262 0.000 0.938 170 K CA -0.874 55.319 56.287 -0.156 0.000 0.796 170 K CB 2.393 34.861 32.500 -0.055 0.000 1.161 170 K HN 0.517 nan 8.250 nan 0.000 0.425 174 F N 2.178 122.142 119.950 0.024 0.000 2.764 174 F HA 0.467 4.995 4.527 0.002 0.000 0.310 174 F C 1.611 177.437 175.800 0.043 0.000 1.124 174 F CA -0.162 57.854 58.000 0.027 0.000 1.252 174 F CB 1.368 40.374 39.000 0.010 0.000 1.010 174 F HN 0.513 nan 8.300 nan 0.000 0.518 175 G N -0.523 108.406 108.800 0.215 0.000 3.523 175 G HA2 0.050 4.012 3.960 0.003 0.000 0.270 175 G HA3 0.050 4.012 3.960 0.003 0.000 0.270 175 G C 1.266 176.237 174.900 0.119 0.000 1.134 175 G CA 0.333 45.520 45.100 0.145 0.000 0.825 175 G HN 0.185 nan 8.290 nan 0.000 0.534 176 T N 1.273 115.897 114.554 0.117 0.000 2.708 176 T HA -0.177 4.175 4.350 0.003 0.000 0.266 176 T C 2.565 177.325 174.700 0.099 0.000 1.037 176 T CA 1.486 63.647 62.100 0.100 0.000 1.146 176 T CB -0.109 68.813 68.868 0.090 0.000 0.865 176 T HN 0.613 nan 8.240 nan 0.000 0.435 177 R N 1.146 121.708 120.500 0.105 0.000 2.148 177 R HA 0.047 4.388 4.340 0.003 0.000 0.227 177 R C 1.533 177.895 176.300 0.104 0.000 1.103 177 R CA 1.127 57.291 56.100 0.107 0.000 0.983 177 R CB -0.102 30.269 30.300 0.117 0.000 0.874 177 R HN 0.217 nan 8.270 nan 0.000 0.451 178 R N 1.638 122.202 120.500 0.107 0.000 2.700 178 R HA 0.170 4.512 4.340 0.003 0.000 0.399 178 R C -0.463 175.916 176.300 0.131 0.000 1.115 178 R CA -0.417 55.754 56.100 0.118 0.000 1.058 178 R CB 0.778 31.144 30.300 0.109 0.000 1.389 178 R HN 0.289 nan 8.270 nan 0.000 0.582 179 R N -0.489 120.082 120.500 0.118 0.000 2.694 179 R HA 0.021 4.363 4.340 0.003 0.000 0.268 179 R C 0.557 176.938 176.300 0.134 0.000 1.061 179 R CA -0.229 55.943 56.100 0.120 0.000 1.133 179 R CB 0.335 30.701 30.300 0.111 0.000 1.020 179 R HN 0.005 nan 8.270 nan 0.000 0.475 180 F N 1.495 121.412 119.950 -0.055 0.000 2.134 180 F HA -0.168 4.360 4.527 0.002 0.000 0.299 180 F C 0.514 176.320 175.800 0.010 0.000 1.097 180 F CA 1.827 59.723 58.000 -0.173 0.000 1.264 180 F CB 0.255 39.108 39.000 -0.246 0.000 1.001 180 F HN 0.817 nan 8.300 nan 0.000 0.479 181 S N -1.837 113.976 115.700 0.187 0.000 2.615 181 S HA 0.252 4.723 4.470 0.003 0.000 0.268 181 S C 0.407 175.081 174.600 0.123 0.000 1.146 181 S CA -0.563 57.703 58.200 0.110 0.000 0.818 181 S CB 1.338 64.637 63.200 0.165 0.000 1.111 181 S HN 0.274 nan 8.310 nan 0.000 0.465 182 R N 0.526 121.079 120.500 0.087 0.000 2.091 182 R HA -0.089 4.252 4.340 0.003 0.000 0.238 182 R C 1.776 178.142 176.300 0.110 0.000 1.136 182 R CA 1.805 57.958 56.100 0.089 0.000 0.959 182 R CB -0.391 29.946 30.300 0.061 0.000 0.856 182 R HN 0.749 nan 8.270 nan 0.000 0.437 183 E N 0.602 120.861 120.200 0.098 0.000 2.049 183 E HA -0.213 4.139 4.350 0.003 0.000 0.198 183 E C 2.004 178.680 176.600 0.127 0.000 1.007 183 E CA 1.356 57.811 56.400 0.090 0.000 0.809 183 E CB -0.116 29.630 29.700 0.076 0.000 0.749 183 E HN 0.344 nan 8.360 nan 0.000 0.450 184 I N 1.084 121.735 120.570 0.136 0.000 2.226 184 I HA -0.265 3.907 4.170 0.003 0.000 0.245 184 I C 2.640 178.814 176.117 0.096 0.000 1.100 184 I CA 1.214 62.576 61.300 0.103 0.000 1.374 184 I CB -1.177 36.895 38.000 0.121 0.000 1.057 184 I HN 0.257 nan 8.210 nan 0.000 0.413 185 Q N 0.168 120.037 119.800 0.116 0.000 2.084 185 Q HA -0.286 4.055 4.340 0.003 0.000 0.202 185 Q C 2.363 178.418 176.000 0.092 0.000 0.978 185 Q CA 1.999 57.858 55.803 0.093 0.000 0.844 185 Q CB -0.220 28.577 28.738 0.098 0.000 0.898 185 Q HN 0.599 nan 8.270 nan 0.000 0.426 186 H N -0.583 118.508 119.070 0.035 0.000 2.319 186 H HA -0.100 4.457 4.556 0.003 0.000 0.299 186 H C 1.854 177.192 175.328 0.017 0.000 1.092 186 H CA 2.366 58.430 56.048 0.026 0.000 1.302 186 H CB -0.122 29.655 29.762 0.025 0.000 1.373 186 H HN 0.215 nan 8.280 nan 0.000 0.497 187 T N -0.300 114.362 114.554 0.180 0.000 2.708 187 T HA -0.155 4.197 4.350 0.003 0.000 0.266 187 T C 2.203 176.906 174.700 0.006 0.000 1.037 187 T CA 1.474 63.635 62.100 0.102 0.000 1.146 187 T CB -0.483 68.433 68.868 0.081 0.000 0.865 187 T HN 0.145 nan 8.240 nan 0.000 0.435 188 V N 1.173 121.086 119.914 -0.002 0.000 2.295 188 V HA -0.137 3.984 4.120 0.003 0.000 0.246 188 V C 2.646 178.712 176.094 -0.046 0.000 1.049 188 V CA 1.371 63.653 62.300 -0.030 0.000 1.024 188 V CB -0.605 31.203 31.823 -0.025 0.000 0.648 188 V HN 0.317 nan 8.190 nan 0.000 0.447 189 V N 0.860 120.742 119.914 -0.053 0.000 2.427 189 V HA -0.191 3.931 4.120 0.003 0.000 0.248 189 V C 2.661 178.703 176.094 -0.087 0.000 1.051 189 V CA 2.071 64.334 62.300 -0.061 0.000 1.048 189 V CB -0.698 31.090 31.823 -0.058 0.000 0.666 189 V HN 0.761 nan 8.190 nan 0.000 0.456 190 S N -0.485 115.125 115.700 -0.149 0.000 2.383 190 S HA -0.205 4.267 4.470 0.003 0.000 0.227 190 S C 1.933 176.498 174.600 -0.058 0.000 1.026 190 S CA 1.807 59.926 58.200 -0.136 0.000 0.981 190 S CB -0.765 62.311 63.200 -0.206 0.000 0.818 190 S HN 0.549 nan 8.310 nan 0.000 0.472 191 T N 3.009 117.537 114.554 -0.044 0.000 2.777 191 T HA 0.130 4.481 4.350 0.003 0.000 0.266 191 T C 1.721 176.413 174.700 -0.013 0.000 1.040 191 T CA 1.352 63.437 62.100 -0.025 0.000 1.141 191 T CB -0.531 68.318 68.868 -0.031 0.000 0.868 191 T HN 0.292 nan 8.240 nan 0.000 0.444 192 L N 0.751 121.962 121.223 -0.019 0.000 2.046 192 L HA -0.116 4.226 4.340 0.003 0.000 0.208 192 L C 2.729 179.638 176.870 0.065 0.000 1.077 192 L CA 1.414 56.270 54.840 0.027 0.000 0.747 192 L CB -0.453 41.613 42.059 0.012 0.000 0.896 192 L HN 0.217 nan 8.230 nan 0.000 0.432 193 K N -0.048 120.364 120.400 0.020 0.000 2.097 193 K HA -0.202 4.120 4.320 0.003 0.000 0.206 193 K C 1.469 178.072 176.600 0.004 0.000 1.049 193 K CA 1.786 58.081 56.287 0.012 0.000 0.933 193 K CB 0.060 32.555 32.500 -0.009 0.000 0.717 193 K HN 0.266 nan 8.250 nan 0.000 0.442 194 D N 0.200 120.601 120.400 0.002 0.000 2.249 194 D HA -0.061 4.581 4.640 0.003 0.000 0.205 194 D C 1.038 177.340 176.300 0.003 0.000 0.962 194 D CA 1.021 55.020 54.000 -0.002 0.000 0.860 194 D CB 0.297 41.096 40.800 -0.003 0.000 0.955 194 D HN 0.390 nan 8.370 nan 0.000 0.505 195 E N -1.379 118.838 120.200 0.028 0.000 2.485 195 E HA 0.096 4.448 4.350 0.003 0.000 0.213 195 E C -0.284 176.381 176.600 0.108 0.000 0.923 195 E CA -0.255 56.172 56.400 0.045 0.000 1.054 195 E CB 1.001 30.724 29.700 0.038 0.000 1.077 195 E HN 0.014 nan 8.360 nan 0.000 0.509 196 F N 1.682 121.574 119.950 -0.097 0.000 2.382 196 F HA 0.345 4.874 4.527 0.003 0.000 0.361 196 F C -2.310 173.363 175.800 -0.211 0.000 1.109 196 F CA -2.992 54.932 58.000 -0.127 0.000 1.031 196 F CB 1.621 40.565 39.000 -0.094 0.000 1.234 196 F HN -0.201 nan 8.300 nan 0.000 0.445 197 P HA -0.173 nan 4.420 nan 0.000 0.219 197 P C 0.421 177.249 177.300 -0.787 0.000 1.146 197 P CA 1.635 64.257 63.100 -0.797 0.000 0.808 197 P CB -0.050 30.956 31.700 -1.157 0.000 0.779 198 Y N -1.990 117.916 120.300 -0.656 0.000 2.461 198 Y HA 0.221 4.772 4.550 0.003 0.000 0.277 198 Y C 0.989 176.829 175.900 -0.100 0.000 1.182 198 Y CA -1.022 56.843 58.100 -0.391 0.000 1.276 198 Y CB -0.905 37.316 38.460 -0.398 0.000 1.087 198 Y HN -0.110 nan 8.280 nan 0.000 0.519 199 L N 1.443 122.715 121.223 0.082 0.000 2.477 199 L HA 0.098 4.440 4.340 0.003 0.000 0.272 199 L C 0.997 177.908 176.870 0.067 0.000 1.157 199 L CA 0.116 55.052 54.840 0.161 0.000 0.889 199 L CB 0.703 42.862 42.059 0.166 0.000 1.158 199 L HN 0.195 nan 8.230 nan 0.000 0.473 200 V N 2.280 122.230 119.914 0.059 0.000 3.643 200 V HA 0.791 4.912 4.120 0.003 0.000 0.280 200 V C 0.715 176.835 176.094 0.045 0.000 1.351 200 V CA 0.587 62.912 62.300 0.042 0.000 1.073 200 V CB -0.572 31.271 31.823 0.033 0.000 0.863 200 V HN 1.037 nan 8.190 nan 0.000 0.436 201 G N -0.798 108.028 108.800 0.043 0.000 2.315 201 G HA2 0.441 4.403 3.960 0.003 0.000 0.294 201 G HA3 0.441 4.403 3.960 0.003 0.000 0.294 201 G C -1.133 173.799 174.900 0.054 0.000 1.300 201 G CA 0.158 45.290 45.100 0.054 0.000 0.843 201 G HN 0.489 nan 8.290 nan 0.000 0.527 202 T N -1.664 112.930 114.554 0.066 0.000 2.909 202 T HA 0.572 4.924 4.350 0.003 0.000 0.299 202 T C 1.542 176.293 174.700 0.086 0.000 1.073 202 T CA 0.826 62.977 62.100 0.085 0.000 0.999 202 T CB 1.458 70.361 68.868 0.057 0.000 1.098 202 T HN 1.693 nan 8.240 nan 0.000 0.477 203 S N 3.249 119.048 115.700 0.165 0.000 2.481 203 S HA 0.010 4.482 4.470 0.003 0.000 0.231 203 S C 0.856 175.429 174.600 -0.046 0.000 0.996 203 S CA 0.091 58.330 58.200 0.065 0.000 0.942 203 S CB -0.345 62.909 63.200 0.090 0.000 0.768 203 S HN 0.711 nan 8.310 nan 0.000 0.520 204 N N 0.438 119.148 118.700 0.017 0.000 2.411 204 N HA 0.099 4.841 4.740 0.003 0.000 0.259 204 N C 0.105 175.641 175.510 0.044 0.000 1.103 204 N CA -0.182 52.888 53.050 0.033 0.000 0.954 204 N CB 0.288 38.815 38.487 0.066 0.000 1.085 204 N HN 0.354 nan 8.380 nan 0.000 0.485 205 Y N 2.203 122.541 120.300 0.062 0.000 2.242 205 Y HA -0.239 4.313 4.550 0.003 0.000 0.291 205 Y C 2.007 177.928 175.900 0.035 0.000 1.137 205 Y CA 1.138 59.297 58.100 0.097 0.000 1.181 205 Y CB 0.274 38.799 38.460 0.108 0.000 0.989 205 Y HN 0.630 nan 8.280 nan 0.000 0.527 206 D N -0.019 120.488 120.400 0.178 0.000 2.117 206 D HA -0.174 4.467 4.640 0.003 0.000 0.198 206 D C 1.917 178.242 176.300 0.042 0.000 0.982 206 D CA 1.373 55.418 54.000 0.075 0.000 0.828 206 D CB -0.264 40.580 40.800 0.073 0.000 0.967 206 D HN 0.291 nan 8.370 nan 0.000 0.464 207 L N -0.054 121.207 121.223 0.063 0.000 2.156 207 L HA 0.014 4.356 4.340 0.003 0.000 0.208 207 L C 2.616 179.494 176.870 0.014 0.000 1.095 207 L CA 0.838 55.698 54.840 0.032 0.000 0.770 207 L CB -0.539 41.534 42.059 0.023 0.000 0.914 207 L HN 0.070 nan 8.230 nan 0.000 0.439 208 A N 0.388 123.238 122.820 0.049 0.000 1.883 208 A HA -0.261 4.061 4.320 0.003 0.000 0.217 208 A C 2.458 180.040 177.584 -0.003 0.000 1.186 208 A CA 1.920 54.008 52.037 0.086 0.000 0.624 208 A CB -0.567 18.544 19.000 0.186 0.000 0.822 208 A HN 0.338 nan 8.150 nan 0.000 0.444 209 R N -0.579 119.784 120.500 -0.228 0.000 2.070 209 R HA -0.137 4.205 4.340 0.003 0.000 0.233 209 R C 2.419 178.576 176.300 -0.239 0.000 1.137 209 R CA 2.319 58.051 56.100 -0.613 0.000 0.945 209 R CB -0.528 29.231 30.300 -0.901 0.000 0.845 209 R HN 0.663 nan 8.270 nan 0.000 0.430 210 T N -1.713 112.769 114.554 -0.120 0.000 2.985 210 T HA 0.034 4.385 4.350 0.003 0.000 0.266 210 T C 1.778 176.475 174.700 -0.005 0.000 1.076 210 T CA 0.645 62.723 62.100 -0.037 0.000 1.135 210 T CB 0.016 68.898 68.868 0.024 0.000 0.890 210 T HN 0.210 nan 8.240 nan 0.000 0.480 211 L N 0.604 121.815 121.223 -0.019 0.000 2.607 211 L HA 0.523 4.864 4.340 0.003 0.000 0.228 211 L C 1.277 178.147 176.870 -0.001 0.000 1.123 211 L CA 0.041 54.866 54.840 -0.024 0.000 0.890 211 L CB -0.431 41.587 42.059 -0.069 0.000 1.103 211 L HN 0.414 nan 8.230 nan 0.000 0.468 212 A N 1.169 123.996 122.820 0.012 0.000 2.475 212 A HA -0.178 4.144 4.320 0.003 0.000 0.295 212 A C -0.354 177.268 177.584 0.063 0.000 1.457 212 A CA 0.605 52.672 52.037 0.050 0.000 0.734 212 A CB -2.061 16.968 19.000 0.047 0.000 1.118 212 A HN 0.337 nan 8.150 nan 0.000 0.400 213 L N -0.463 120.808 121.223 0.080 0.000 2.354 213 L HA 0.801 5.143 4.340 0.003 0.000 0.264 213 L C 0.820 177.769 176.870 0.133 0.000 1.008 213 L CA -0.511 54.379 54.840 0.083 0.000 0.819 213 L CB 2.115 44.207 42.059 0.054 0.000 1.339 213 L HN 0.855 nan 8.230 nan 0.000 0.420 214 A N 2.986 125.879 122.820 0.122 0.000 2.520 214 A HA 0.412 4.733 4.320 0.003 0.000 0.245 214 A C -2.327 175.340 177.584 0.138 0.000 1.072 214 A CA -0.827 51.303 52.037 0.154 0.000 0.761 214 A CB -0.574 18.502 19.000 0.126 0.000 1.004 214 A HN 0.339 nan 8.150 nan 0.000 0.499 215 P HA 0.343 nan 4.420 nan 0.000 0.282 215 P C -0.453 176.846 177.300 -0.001 0.000 1.262 215 P CA 0.007 63.098 63.100 -0.015 0.000 0.773 215 P CB 1.097 32.692 31.700 -0.175 0.000 0.879 216 V N 0.087 119.997 119.914 -0.005 0.000 2.960 216 V HA 1.021 5.143 4.120 0.003 0.000 0.315 216 V C 0.043 176.192 176.094 0.093 0.000 1.087 216 V CA -0.642 61.706 62.300 0.080 0.000 0.982 216 V CB 1.275 33.189 31.823 0.153 0.000 1.039 216 V HN 0.959 nan 8.190 nan 0.000 0.437 217 G N 1.133 110.002 108.800 0.114 0.000 2.627 217 G HA2 0.416 4.378 3.960 0.003 0.000 0.680 217 G HA3 0.416 4.378 3.960 0.003 0.000 0.680 217 G C -0.280 174.652 174.900 0.053 0.000 1.341 217 G CA 0.471 45.602 45.100 0.051 0.000 0.835 217 G HN 1.915 nan 8.290 nan 0.000 0.643 218 T N -1.473 113.079 114.554 -0.003 0.000 3.463 218 T HA 0.512 4.864 4.350 0.003 0.000 0.203 218 T C 0.836 175.461 174.700 -0.125 0.000 0.955 218 T CA 1.019 63.134 62.100 0.025 0.000 1.230 218 T CB 0.242 69.097 68.868 -0.021 0.000 1.392 218 T HN 0.777 nan 8.240 nan 0.000 0.361 219 Q N 0.540 120.102 119.800 -0.397 0.000 2.286 219 Q HA 0.828 5.169 4.340 0.003 0.000 0.250 219 Q C -0.915 174.879 176.000 -0.344 0.000 1.021 219 Q CA -1.278 54.205 55.803 -0.533 0.000 0.930 219 Q CB 2.069 30.389 28.738 -0.697 0.000 1.266 219 Q HN 0.799 nan 8.270 nan 0.000 0.491 220 A N -0.755 121.969 122.820 -0.160 0.000 2.567 220 A HA 0.397 4.719 4.320 0.003 0.000 0.289 220 A C -0.151 177.468 177.584 0.058 0.000 1.177 220 A CA -0.625 51.283 52.037 -0.214 0.000 0.694 220 A CB 0.530 19.437 19.000 -0.156 0.000 1.292 220 A HN 0.859 nan 8.150 nan 0.000 0.425 221 H N 0.428 119.577 119.070 0.131 0.000 2.421 221 H HA -0.143 4.415 4.556 0.003 0.000 0.298 221 H C 1.896 177.423 175.328 0.332 0.000 1.087 221 H CA 1.945 58.121 56.048 0.215 0.000 1.330 221 H CB 0.019 29.818 29.762 0.062 0.000 1.388 221 H HN 0.905 nan 8.280 nan 0.000 0.526 222 E N 0.825 121.284 120.200 0.432 0.000 2.209 222 E HA -0.206 4.145 4.350 0.003 0.000 0.196 222 E C 2.181 179.092 176.600 0.518 0.000 0.993 222 E CA 0.786 57.433 56.400 0.411 0.000 0.819 222 E CB -0.669 29.304 29.700 0.456 0.000 0.745 222 E HN 0.579 nan 8.360 nan 0.000 0.477 223 W N 1.060 122.597 121.300 0.395 0.000 2.355 223 W HA -0.217 4.444 4.660 0.002 0.000 0.309 223 W C 1.294 177.951 176.519 0.231 0.000 1.206 223 W CA 1.199 58.763 57.345 0.364 0.000 1.284 223 W CB -0.258 29.216 29.460 0.023 0.000 1.145 223 W HN 0.085 nan 8.180 nan 0.000 0.502 224 F N 1.122 121.233 119.950 0.269 0.000 2.146 224 F HA -0.187 4.341 4.527 0.003 0.000 0.298 224 F C 2.738 178.592 175.800 0.089 0.000 1.096 224 F CA 1.850 59.917 58.000 0.111 0.000 1.275 224 F CB -1.108 37.960 39.000 0.113 0.000 1.008 224 F HN -0.088 nan 8.300 nan 0.000 0.480 225 Q N 0.184 120.145 119.800 0.268 0.000 2.050 225 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 225 Q C 2.559 178.536 176.000 -0.038 0.000 0.980 225 Q CA 1.448 57.326 55.803 0.125 0.000 0.840 225 Q CB -0.532 28.262 28.738 0.093 0.000 0.898 225 Q HN 0.430 nan 8.270 nan 0.000 0.424 226 A N 0.543 123.245 122.820 -0.197 0.000 1.978 226 A HA -0.234 4.088 4.320 0.003 0.000 0.220 226 A C 1.453 178.752 177.584 -0.474 0.000 1.170 226 A CA 1.767 53.480 52.037 -0.541 0.000 0.636 226 A CB -0.768 17.520 19.000 -1.187 0.000 0.810 226 A HN 0.397 nan 8.150 nan 0.000 0.448 227 H N -0.406 118.471 119.070 -0.323 0.000 2.521 227 H HA -0.036 4.521 4.556 0.003 0.000 0.286 227 H C 2.081 177.355 175.328 -0.089 0.000 1.034 227 H CA 1.405 57.299 56.048 -0.256 0.000 1.278 227 H CB -0.058 29.547 29.762 -0.262 0.000 1.386 227 H HN 0.662 nan 8.280 nan 0.000 0.567 228 Q N -0.167 119.674 119.800 0.068 0.000 2.291 228 Q HA -0.109 4.233 4.340 0.003 0.000 0.206 228 Q C 1.010 177.046 176.000 0.059 0.000 0.976 228 Q CA 0.853 56.748 55.803 0.153 0.000 0.875 228 Q CB 0.318 29.228 28.738 0.286 0.000 0.927 228 Q HN 0.457 nan 8.270 nan 0.000 0.450 229 Q N -0.789 118.958 119.800 -0.089 0.000 2.179 229 Q HA 0.235 4.577 4.340 0.003 0.000 0.213 229 Q C 1.032 176.941 176.000 -0.150 0.000 0.833 229 Q CA 0.194 55.924 55.803 -0.122 0.000 0.990 229 Q CB 0.997 29.622 28.738 -0.189 0.000 1.132 229 Q HN 0.433 nan 8.270 nan 0.000 0.493 230 I N -1.055 119.411 120.570 -0.174 0.000 3.366 230 I HA 0.043 4.214 4.170 0.003 0.000 0.267 230 I C 1.061 177.158 176.117 -0.033 0.000 1.149 230 I CA 0.004 61.191 61.300 -0.187 0.000 1.436 230 I CB 0.240 37.946 38.000 -0.489 0.000 1.379 230 I HN -0.095 nan 8.210 nan 0.000 0.460 231 S N 1.812 117.531 115.700 0.032 0.000 2.560 231 S HA 0.066 4.537 4.470 0.003 0.000 0.284 231 S C -1.425 173.210 174.600 0.057 0.000 1.327 231 S CA -0.982 57.270 58.200 0.087 0.000 1.055 231 S CB 0.811 64.084 63.200 0.122 0.000 0.868 231 S HN -0.051 nan 8.310 nan 0.000 0.506 232 P HA 0.027 nan 4.420 nan 0.000 0.217 232 P C -0.016 177.305 177.300 0.034 0.000 1.150 232 P CA 0.969 64.093 63.100 0.041 0.000 0.832 232 P CB -0.013 31.711 31.700 0.040 0.000 0.787 233 T N 0.782 115.356 114.554 0.033 0.000 2.743 233 T HA 0.170 4.522 4.350 0.003 0.000 0.292 233 T C 0.937 175.638 174.700 0.002 0.000 0.972 233 T CA -0.371 61.734 62.100 0.007 0.000 0.967 233 T CB 1.029 69.893 68.868 -0.007 0.000 0.926 233 T HN -0.188 nan 8.240 nan 0.000 0.459 234 L N 4.304 125.521 121.223 -0.012 0.000 2.046 234 L HA 0.059 4.401 4.340 0.003 0.000 0.208 234 L C 2.433 179.216 176.870 -0.146 0.000 1.077 234 L CA 1.883 56.728 54.840 0.008 0.000 0.747 234 L CB -0.907 41.167 42.059 0.026 0.000 0.896 234 L HN 0.753 nan 8.230 nan 0.000 0.432 235 A N -0.823 121.798 122.820 -0.330 0.000 2.125 235 A HA -0.148 4.173 4.320 0.003 0.000 0.219 235 A C 1.747 179.064 177.584 -0.445 0.000 1.156 235 A CA 1.584 53.192 52.037 -0.716 0.000 0.671 235 A CB -0.639 18.081 19.000 -0.466 0.000 0.794 235 A HN 0.614 nan 8.150 nan 0.000 0.459 236 N N -0.257 118.362 118.700 -0.134 0.000 2.280 236 N HA -0.027 4.715 4.740 0.003 0.000 0.192 236 N C 1.637 177.226 175.510 0.131 0.000 1.109 236 N CA 0.929 53.992 53.050 0.021 0.000 0.855 236 N CB 0.081 38.591 38.487 0.038 0.000 0.974 236 N HN 0.616 nan 8.380 nan 0.000 0.482 237 S N 0.243 116.055 115.700 0.187 0.000 2.399 237 S HA -0.223 4.248 4.470 0.003 0.000 0.231 237 S C 1.841 176.589 174.600 0.245 0.000 1.022 237 S CA 0.954 59.297 58.200 0.238 0.000 0.983 237 S CB -0.168 63.204 63.200 0.288 0.000 0.803 237 S HN 0.399 nan 8.310 nan 0.000 0.480 238 Q N 1.355 121.377 119.800 0.369 0.000 2.163 238 Q HA 0.027 4.369 4.340 0.003 0.000 0.198 238 Q C 2.413 178.547 176.000 0.224 0.000 0.954 238 Q CA 0.730 56.748 55.803 0.359 0.000 0.851 238 Q CB -0.143 28.813 28.738 0.363 0.000 0.928 238 Q HN 0.696 nan 8.270 nan 0.000 0.459 239 R N -0.234 120.396 120.500 0.216 0.000 2.081 239 R HA -0.116 4.226 4.340 0.003 0.000 0.235 239 R C 1.945 178.386 176.300 0.235 0.000 1.131 239 R CA 1.579 57.832 56.100 0.254 0.000 0.960 239 R CB -0.235 30.240 30.300 0.292 0.000 0.856 239 R HN 0.190 nan 8.270 nan 0.000 0.436 240 V N 1.244 121.247 119.914 0.148 0.000 2.343 240 V HA -0.202 3.920 4.120 0.003 0.000 0.247 240 V C 2.553 178.580 176.094 -0.111 0.000 1.051 240 V CA 1.889 64.244 62.300 0.092 0.000 1.036 240 V CB -0.806 31.090 31.823 0.120 0.000 0.654 240 V HN 0.586 nan 8.190 nan 0.000 0.451 241 A N -0.239 122.333 122.820 -0.412 0.000 1.908 241 A HA -0.172 4.150 4.320 0.003 0.000 0.218 241 A C 2.220 179.808 177.584 0.008 0.000 1.181 241 A CA 1.844 53.423 52.037 -0.763 0.000 0.627 241 A CB -0.543 17.860 19.000 -0.994 0.000 0.818 241 A HN 0.513 nan 8.150 nan 0.000 0.445 242 L N -1.298 119.948 121.223 0.038 0.000 2.093 242 L HA -0.194 4.148 4.340 0.003 0.000 0.208 242 L C 2.832 179.873 176.870 0.284 0.000 1.085 242 L CA 1.576 56.458 54.840 0.069 0.000 0.755 242 L CB -0.357 41.321 42.059 -0.634 0.000 0.904 242 L HN 0.458 nan 8.230 nan 0.000 0.435 243 Q N -0.038 119.964 119.800 0.337 0.000 2.049 243 Q HA -0.117 4.225 4.340 0.003 0.000 0.198 243 Q C 2.107 178.304 176.000 0.328 0.000 0.971 243 Q CA 1.646 57.731 55.803 0.472 0.000 0.833 243 Q CB -0.246 28.755 28.738 0.439 0.000 0.896 243 Q HN 0.266 nan 8.270 nan 0.000 0.434 244 V N 0.108 120.197 119.914 0.291 0.000 2.407 244 V HA -0.224 3.898 4.120 0.003 0.000 0.248 244 V C 1.952 178.208 176.094 0.270 0.000 1.055 244 V CA 1.731 64.165 62.300 0.223 0.000 1.049 244 V CB -0.845 31.143 31.823 0.276 0.000 0.662 244 V HN 0.564 nan 8.190 nan 0.000 0.455 245 W N 0.394 121.873 121.300 0.298 0.000 2.335 245 W HA -0.188 4.473 4.660 0.003 0.000 0.311 245 W C 2.140 178.700 176.519 0.067 0.000 1.213 245 W CA 1.675 59.085 57.345 0.108 0.000 1.274 245 W CB -0.188 29.346 29.460 0.124 0.000 1.148 245 W HN 0.249 nan 8.180 nan 0.000 0.498 246 L N 0.298 121.659 121.223 0.230 0.000 2.083 246 L HA -0.242 4.100 4.340 0.003 0.000 0.209 246 L C 2.183 179.036 176.870 -0.028 0.000 1.083 246 L CA 1.431 56.299 54.840 0.046 0.000 0.752 246 L CB -0.992 41.142 42.059 0.125 0.000 0.899 246 L HN -0.166 nan 8.230 nan 0.000 0.433 247 D N -0.079 120.326 120.400 0.009 0.000 2.123 247 D HA -0.230 4.411 4.640 0.003 0.000 0.196 247 D C 2.066 178.290 176.300 -0.126 0.000 0.992 247 D CA 1.302 55.291 54.000 -0.018 0.000 0.833 247 D CB 0.030 40.858 40.800 0.047 0.000 0.954 247 D HN 0.272 nan 8.370 nan 0.000 0.455 248 E N -0.753 119.281 120.200 -0.278 0.000 2.072 248 E HA -0.118 4.234 4.350 0.003 0.000 0.190 248 E C -0.154 175.940 176.600 -0.844 0.000 0.982 248 E CA 0.814 56.864 56.400 -0.583 0.000 0.803 248 E CB 0.061 29.214 29.700 -0.912 0.000 0.755 248 E HN 0.257 nan 8.360 nan 0.000 0.453 249 Y N -0.904 119.129 120.300 -0.444 0.000 2.787 249 Y HA 0.330 4.882 4.550 0.003 0.000 0.352 249 Y C -2.089 173.649 175.900 -0.269 0.000 1.027 249 Y CA -2.684 55.163 58.100 -0.422 0.000 1.219 249 Y CB 1.578 39.624 38.460 -0.689 0.000 1.110 249 Y HN 0.078 nan 8.280 nan 0.000 0.614 250 P HA -0.045 nan 4.420 nan 0.000 0.221 250 P C 0.846 178.123 177.300 -0.038 0.000 1.150 250 P CA 1.387 64.455 63.100 -0.054 0.000 0.800 250 P CB 0.530 32.201 31.700 -0.049 0.000 0.787 251 N N -1.972 116.717 118.700 -0.019 0.000 2.232 251 N HA 0.092 4.833 4.740 0.003 0.000 0.240 251 N C -0.502 175.014 175.510 0.009 0.000 1.307 251 N CA 0.091 53.136 53.050 -0.009 0.000 0.859 251 N CB 0.433 38.912 38.487 -0.012 0.000 1.260 251 N HN -0.091 nan 8.380 nan 0.000 0.501 252 Q N 0.061 119.871 119.800 0.017 0.000 2.495 252 Q HA 0.425 4.767 4.340 0.003 0.000 0.287 252 Q C 0.221 176.202 176.000 -0.032 0.000 1.078 252 Q CA -0.767 55.055 55.803 0.032 0.000 0.793 252 Q CB 2.070 30.859 28.738 0.085 0.000 1.459 252 Q HN 0.174 nan 8.270 nan 0.000 0.422 253 L N 0.170 121.361 121.223 -0.053 0.000 3.717 253 L HA -0.236 4.105 4.340 0.003 0.000 0.414 253 L C 0.705 177.708 176.870 0.222 0.000 1.228 253 L CA 0.690 55.502 54.840 -0.046 0.000 0.918 253 L CB -1.587 40.265 42.059 -0.345 0.000 1.865 253 L HN 0.891 nan 8.230 nan 0.000 0.922 254 G N 0.629 109.534 108.800 0.175 0.000 3.709 254 G HA2 0.447 4.408 3.960 0.003 0.000 0.272 254 G HA3 0.447 4.408 3.960 0.003 0.000 0.272 254 G C 0.387 175.540 174.900 0.423 0.000 1.259 254 G CA -0.200 45.053 45.100 0.256 0.000 1.512 254 G HN 0.249 nan 8.290 nan 0.000 0.625 255 I N 1.360 122.125 120.570 0.326 0.000 2.378 255 I HA 0.487 4.658 4.170 0.003 0.000 0.291 255 I C 0.208 176.382 176.117 0.095 0.000 0.992 255 I CA -1.274 60.147 61.300 0.202 0.000 1.154 255 I CB 1.382 39.417 38.000 0.058 0.000 1.315 255 I HN 0.126 nan 8.210 nan 0.000 0.448 256 A N 6.825 129.608 122.820 -0.062 0.000 2.276 256 A HA 0.579 4.901 4.320 0.003 0.000 0.316 256 A C -0.564 176.785 177.584 -0.392 0.000 1.229 256 A CA -0.534 51.338 52.037 -0.276 0.000 0.851 256 A CB 0.893 19.566 19.000 -0.544 0.000 1.165 256 A HN 0.625 nan 8.150 nan 0.000 0.513 257 L N 3.175 124.175 121.223 -0.371 0.000 2.380 257 L HA 0.433 4.774 4.340 0.003 0.000 0.273 257 L C 1.364 177.701 176.870 -0.887 0.000 1.138 257 L CA 1.310 55.809 54.840 -0.568 0.000 0.832 257 L CB 1.047 42.791 42.059 -0.526 0.000 1.124 257 L HN 0.789 nan 8.230 nan 0.000 0.454 258 T N -1.635 112.401 114.554 -0.863 0.000 3.023 258 T HA 0.149 4.500 4.350 0.003 0.000 0.253 258 T C 0.462 174.807 174.700 -0.592 0.000 1.038 258 T CA 0.416 61.826 62.100 -1.151 0.000 0.962 258 T CB -0.234 68.077 68.868 -0.927 0.000 1.018 258 T HN 0.690 nan 8.240 nan 0.000 0.521 259 D N -0.119 120.034 120.400 -0.411 0.000 2.623 259 D HA 0.186 4.828 4.640 0.003 0.000 0.252 259 D C 1.388 177.597 176.300 -0.152 0.000 1.294 259 D CA -0.602 53.262 54.000 -0.226 0.000 0.824 259 D CB -0.706 39.973 40.800 -0.201 0.000 1.070 259 D HN 0.290 nan 8.370 nan 0.000 0.487 260 C N -0.063 119.128 119.300 -0.182 0.000 2.425 260 C HA -0.010 4.452 4.460 0.003 0.000 0.277 260 C C 1.847 176.724 174.990 -0.189 0.000 1.280 260 C CA 0.735 59.698 59.018 -0.092 0.000 1.744 260 C CB -0.768 26.930 27.740 -0.069 0.000 1.989 260 C HN 0.450 nan 8.230 nan 0.000 0.491 261 I N -0.213 120.193 120.570 -0.274 0.000 4.994 261 I HA 0.233 4.404 4.170 0.003 0.000 0.231 261 I C 1.182 177.175 176.117 -0.207 0.000 0.970 261 I CA 1.189 62.289 61.300 -0.334 0.000 1.658 261 I CB -0.332 37.275 38.000 -0.656 0.000 1.476 261 I HN 0.324 nan 8.210 nan 0.000 0.462 265 A N 0.734 123.587 122.820 0.054 0.000 1.930 265 A HA -0.054 4.267 4.320 0.003 0.000 0.217 265 A C 2.002 179.636 177.584 0.085 0.000 1.175 265 A CA 1.358 53.450 52.037 0.091 0.000 0.627 265 A CB -0.861 18.170 19.000 0.052 0.000 0.815 265 A HN 0.229 nan 8.150 nan 0.000 0.443 266 F N 0.669 120.560 119.950 -0.097 0.000 2.102 266 F HA -0.147 4.382 4.527 0.003 0.000 0.298 266 F C 1.869 177.603 175.800 -0.111 0.000 1.105 266 F CA 1.769 59.685 58.000 -0.140 0.000 1.239 266 F CB -0.190 38.651 39.000 -0.266 0.000 0.991 266 F HN 0.136 nan 8.300 nan 0.000 0.474 267 L N -0.109 121.105 121.223 -0.016 0.000 2.201 267 L HA -0.163 4.179 4.340 0.003 0.000 0.212 267 L C 2.524 179.368 176.870 -0.044 0.000 1.105 267 L CA 1.039 55.756 54.840 -0.206 0.000 0.775 267 L CB -0.615 41.266 42.059 -0.295 0.000 0.913 267 L HN 0.079 nan 8.230 nan 0.000 0.440 268 R N -0.090 120.421 120.500 0.019 0.000 2.120 268 R HA -0.135 4.207 4.340 0.003 0.000 0.234 268 R C 1.397 177.741 176.300 0.074 0.000 1.123 268 R CA 1.186 57.329 56.100 0.071 0.000 0.975 268 R CB -0.212 30.136 30.300 0.081 0.000 0.866 268 R HN 0.362 nan 8.270 nan 0.000 0.446 269 D N -0.442 119.969 120.400 0.019 0.000 2.333 269 D HA -0.057 4.584 4.640 0.003 0.000 0.208 269 D C -0.129 176.262 176.300 0.151 0.000 0.984 269 D CA 0.530 54.565 54.000 0.059 0.000 0.873 269 D CB 0.080 40.874 40.800 -0.010 0.000 0.935 269 D HN -0.009 nan 8.370 nan 0.000 0.521 270 F N 3.257 123.111 119.950 -0.160 0.000 2.499 270 F HA 0.137 4.665 4.527 0.003 0.000 0.353 270 F C 0.295 176.240 175.800 0.241 0.000 1.196 270 F CA -1.487 56.489 58.000 -0.040 0.000 1.244 270 F CB -0.404 38.399 39.000 -0.329 0.000 1.577 270 F HN -0.210 nan 8.300 nan 0.000 0.614 271 D N 2.008 122.466 120.400 0.096 0.000 2.414 271 D HA -0.013 4.629 4.640 0.003 0.000 0.259 271 D C 1.527 177.731 176.300 -0.159 0.000 1.269 271 D CA -0.481 53.495 54.000 -0.039 0.000 1.028 271 D CB 0.329 41.074 40.800 -0.092 0.000 1.093 271 D HN 0.341 nan 8.370 nan 0.000 0.545 272 L N 0.351 121.495 121.223 -0.131 0.000 2.013 272 L HA -0.134 4.208 4.340 0.003 0.000 0.212 272 L C 2.207 179.004 176.870 -0.122 0.000 1.073 272 L CA 2.710 57.480 54.840 -0.117 0.000 0.753 272 L CB -1.246 40.761 42.059 -0.086 0.000 0.890 272 L HN 0.592 nan 8.230 nan 0.000 0.432 273 A N -1.180 121.539 122.820 -0.169 0.000 1.877 273 A HA -0.184 4.138 4.320 0.003 0.000 0.216 273 A C 2.086 179.637 177.584 -0.054 0.000 1.186 273 A CA 1.793 53.742 52.037 -0.147 0.000 0.620 273 A CB -1.001 17.859 19.000 -0.233 0.000 0.822 273 A HN 0.440 nan 8.150 nan 0.000 0.443 274 F N 0.260 120.150 119.950 -0.100 0.000 2.134 274 F HA -0.087 4.442 4.527 0.003 0.000 0.299 274 F C 2.830 178.470 175.800 -0.266 0.000 1.097 274 F CA 0.528 58.492 58.000 -0.061 0.000 1.264 274 F CB -1.055 37.849 39.000 -0.160 0.000 1.001 274 F HN 0.263 nan 8.300 nan 0.000 0.479 275 A N -0.119 122.413 122.820 -0.479 0.000 1.969 275 A HA -0.163 4.158 4.320 0.003 0.000 0.218 275 A C 2.146 179.828 177.584 0.163 0.000 1.169 275 A CA 1.678 53.533 52.037 -0.303 0.000 0.635 275 A CB -0.647 18.250 19.000 -0.173 0.000 0.810 275 A HN 0.334 nan 8.150 nan 0.000 0.445 276 N N -0.418 118.335 118.700 0.089 0.000 2.250 276 N HA -0.059 4.682 4.740 0.003 0.000 0.181 276 N C 1.769 177.360 175.510 0.135 0.000 1.017 276 N CA 0.775 53.886 53.050 0.101 0.000 0.866 276 N CB -0.276 38.236 38.487 0.043 0.000 0.985 276 N HN 0.380 nan 8.380 nan 0.000 0.429 277 R N -0.177 120.425 120.500 0.170 0.000 2.115 277 R HA 0.023 4.364 4.340 0.003 0.000 0.226 277 R C 0.253 176.621 176.300 0.114 0.000 1.100 277 R CA 0.365 56.543 56.100 0.130 0.000 0.980 277 R CB -0.460 29.925 30.300 0.141 0.000 0.875 277 R HN 0.280 nan 8.270 nan 0.000 0.445 278 Y N 1.284 121.754 120.300 0.283 0.000 2.301 278 Y HA 0.052 4.604 4.550 0.003 0.000 0.325 278 Y C 1.825 177.887 175.900 0.269 0.000 1.203 278 Y CA -0.035 58.263 58.100 0.331 0.000 1.255 278 Y CB 0.963 39.732 38.460 0.515 0.000 1.232 278 Y HN -0.138 nan 8.280 nan 0.000 0.501 279 Q N 1.631 121.643 119.800 0.352 0.000 2.311 279 Q HA 0.166 4.508 4.340 0.003 0.000 0.203 279 Q C 0.626 176.766 176.000 0.233 0.000 0.954 279 Q CA 0.943 56.879 55.803 0.222 0.000 0.885 279 Q CB 0.419 29.248 28.738 0.152 0.000 0.963 279 Q HN 1.007 nan 8.270 nan 0.000 0.471 280 G N -0.711 108.291 108.800 0.337 0.000 2.321 280 G HA2 0.438 4.400 3.960 0.003 0.000 0.296 280 G HA3 0.438 4.400 3.960 0.003 0.000 0.296 280 G C -1.945 173.053 174.900 0.163 0.000 1.287 280 G CA -0.872 44.384 45.100 0.260 0.000 0.846 280 G HN 0.031 nan 8.290 nan 0.000 0.508 281 L N -0.111 121.135 121.223 0.039 0.000 2.409 281 L HA 0.715 5.057 4.340 0.003 0.000 0.262 281 L C -0.106 176.744 176.870 -0.033 0.000 0.992 281 L CA -0.941 53.833 54.840 -0.109 0.000 0.817 281 L CB 2.674 44.599 42.059 -0.222 0.000 1.350 281 L HN 0.658 nan 8.230 nan 0.000 0.411 282 R N 1.547 121.947 120.500 -0.166 0.000 2.445 282 R HA 0.360 4.701 4.340 0.003 0.000 0.308 282 R C -1.022 174.961 176.300 -0.529 0.000 0.961 282 R CA -0.567 55.355 56.100 -0.297 0.000 0.862 282 R CB 1.245 31.372 30.300 -0.288 0.000 1.144 282 R HN 0.664 nan 8.270 nan 0.000 0.447 283 H N 2.861 121.236 119.070 -1.157 0.000 2.527 283 H HA 0.132 4.690 4.556 0.002 0.000 0.321 283 H C -0.942 173.935 175.328 -0.751 0.000 1.087 283 H CA 0.117 55.206 56.048 -1.599 0.000 1.337 283 H CB 1.804 30.221 29.762 -2.242 0.000 1.440 283 H HN 0.792 nan 8.280 nan 0.000 0.490 284 D N 2.391 122.107 120.400 -1.140 0.000 2.516 284 D HA 0.064 4.706 4.640 0.003 0.000 0.241 284 D C -0.877 175.034 176.300 -0.650 0.000 1.246 284 D CA 0.105 53.686 54.000 -0.697 0.000 0.808 284 D CB 0.641 41.256 40.800 -0.309 0.000 1.147 284 D HN 0.556 nan 8.370 nan 0.000 0.527 285 S N -1.490 113.676 115.700 -0.890 0.000 2.567 285 S HA 0.683 5.155 4.470 0.003 0.000 0.270 285 S C 0.228 174.710 174.600 -0.197 0.000 1.152 285 S CA -0.249 57.709 58.200 -0.404 0.000 0.835 285 S CB 1.337 64.388 63.200 -0.248 0.000 1.115 285 S HN 0.613 nan 8.310 nan 0.000 0.459 286 G N 1.199 109.996 108.800 -0.005 0.000 2.829 286 G HA2 0.078 4.039 3.960 0.003 0.000 0.628 286 G HA3 0.078 4.039 3.960 0.003 0.000 0.628 286 G C -0.688 174.364 174.900 0.254 0.000 1.412 286 G CA -0.021 45.150 45.100 0.118 0.000 0.864 286 G HN 1.430 nan 8.290 nan 0.000 0.544 287 D N 1.026 121.543 120.400 0.195 0.000 2.472 287 D HA 0.283 4.924 4.640 0.003 0.000 0.248 287 D C 0.110 176.533 176.300 0.205 0.000 1.174 287 D CA -0.932 53.171 54.000 0.173 0.000 0.883 287 D CB 0.988 41.863 40.800 0.126 0.000 1.149 287 D HN 0.129 nan 8.370 nan 0.000 0.488 288 P HA -0.130 nan 4.420 nan 0.000 0.221 288 P C 1.599 179.088 177.300 0.314 0.000 1.150 288 P CA 0.495 63.543 63.100 -0.086 0.000 0.800 288 P CB 0.337 31.922 31.700 -0.192 0.000 0.787 289 I N 0.537 121.236 120.570 0.214 0.000 2.163 289 I HA -0.149 4.023 4.170 0.003 0.000 0.240 289 I C 2.462 178.778 176.117 0.332 0.000 1.081 289 I CA 1.435 62.870 61.300 0.224 0.000 1.353 289 I CB -1.553 36.367 38.000 -0.133 0.000 1.054 289 I HN 0.030 nan 8.210 nan 0.000 0.407 290 E N -0.206 120.131 120.200 0.229 0.000 2.150 290 E HA -0.255 4.096 4.350 0.003 0.000 0.193 290 E C 2.032 178.786 176.600 0.256 0.000 0.985 290 E CA 1.012 57.539 56.400 0.211 0.000 0.814 290 E CB -0.243 29.546 29.700 0.148 0.000 0.752 290 E HN 0.594 nan 8.360 nan 0.000 0.466 291 W N 1.049 122.416 121.300 0.112 0.000 2.355 291 W HA -0.139 4.523 4.660 0.003 0.000 0.309 291 W C 2.196 178.736 176.519 0.036 0.000 1.206 291 W CA 2.438 59.819 57.345 0.061 0.000 1.284 291 W CB -0.702 28.807 29.460 0.082 0.000 1.145 291 W HN 0.061 nan 8.180 nan 0.000 0.502 292 G N 0.093 109.102 108.800 0.349 0.000 2.418 292 G HA2 -0.261 3.700 3.960 0.003 0.000 0.217 292 G HA3 -0.261 3.700 3.960 0.003 0.000 0.217 292 G C 1.357 176.289 174.900 0.053 0.000 1.158 292 G CA 1.158 46.212 45.100 -0.077 0.000 0.771 292 G HN 0.270 nan 8.290 nan 0.000 0.545 293 E N 0.917 121.330 120.200 0.355 0.000 2.077 293 E HA -0.091 4.261 4.350 0.003 0.000 0.193 293 E C 2.463 179.106 176.600 0.071 0.000 0.989 293 E CA 0.813 57.375 56.400 0.271 0.000 0.800 293 E CB -0.254 29.607 29.700 0.268 0.000 0.746 293 E HN 0.430 nan 8.360 nan 0.000 0.452 294 K N 0.611 120.996 120.400 -0.025 0.000 2.063 294 K HA -0.104 4.217 4.320 0.003 0.000 0.208 294 K C 2.199 178.673 176.600 -0.210 0.000 1.048 294 K CA 1.234 57.457 56.287 -0.107 0.000 0.928 294 K CB -0.162 32.246 32.500 -0.153 0.000 0.713 294 K HN 0.052 nan 8.250 nan 0.000 0.442 295 A N 1.538 124.098 122.820 -0.432 0.000 1.858 295 A HA -0.164 4.157 4.320 0.003 0.000 0.216 295 A C 2.138 179.609 177.584 -0.189 0.000 1.190 295 A CA 1.367 53.099 52.037 -0.508 0.000 0.617 295 A CB -0.630 17.847 19.000 -0.872 0.000 0.827 295 A HN 0.179 nan 8.150 nan 0.000 0.443 296 I N -0.205 120.349 120.570 -0.028 0.000 2.163 296 I HA -0.310 3.861 4.170 0.003 0.000 0.243 296 I C 2.961 179.159 176.117 0.134 0.000 1.085 296 I CA 1.171 62.561 61.300 0.149 0.000 1.347 296 I CB -0.325 37.773 38.000 0.163 0.000 1.044 296 I HN 0.371 nan 8.210 nan 0.000 0.408 297 A N -0.239 122.629 122.820 0.079 0.000 1.933 297 A HA -0.293 4.028 4.320 0.003 0.000 0.218 297 A C 2.143 179.774 177.584 0.078 0.000 1.175 297 A CA 1.957 54.039 52.037 0.075 0.000 0.628 297 A CB -0.937 18.099 19.000 0.060 0.000 0.814 297 A HN 0.507 nan 8.150 nan 0.000 0.444 298 H N -1.938 117.097 119.070 -0.058 0.000 2.321 298 H HA -0.166 4.392 4.556 0.003 0.000 0.300 298 H C 1.773 177.085 175.328 -0.026 0.000 1.087 298 H CA 2.295 58.295 56.048 -0.080 0.000 1.319 298 H CB -0.267 29.393 29.762 -0.171 0.000 1.379 298 H HN 0.512 nan 8.280 nan 0.000 0.501 299 Y N 1.079 121.451 120.300 0.119 0.000 2.128 299 Y HA -0.193 4.358 4.550 0.003 0.000 0.284 299 Y C 2.593 178.488 175.900 -0.008 0.000 1.154 299 Y CA 1.486 59.619 58.100 0.055 0.000 1.149 299 Y CB -0.364 38.142 38.460 0.077 0.000 0.976 299 Y HN 0.321 nan 8.280 nan 0.000 0.505 300 E N 0.486 120.783 120.200 0.161 0.000 2.085 300 E HA -0.211 4.140 4.350 0.003 0.000 0.194 300 E C 1.989 178.602 176.600 0.022 0.000 0.994 300 E CA 1.310 57.755 56.400 0.076 0.000 0.801 300 E CB -0.306 29.431 29.700 0.062 0.000 0.743 300 E HN 0.526 nan 8.360 nan 0.000 0.453 301 K N 0.377 120.766 120.400 -0.017 0.000 2.152 301 K HA -0.068 4.254 4.320 0.003 0.000 0.206 301 K C 2.090 178.640 176.600 -0.083 0.000 1.048 301 K CA 0.758 57.008 56.287 -0.060 0.000 0.933 301 K CB -0.087 32.353 32.500 -0.099 0.000 0.721 301 K HN 0.117 nan 8.250 nan 0.000 0.447 302 L N -0.346 120.819 121.223 -0.097 0.000 2.592 302 L HA 0.120 4.462 4.340 0.003 0.000 0.227 302 L C 1.011 177.870 176.870 -0.018 0.000 1.127 302 L CA 0.212 55.005 54.840 -0.079 0.000 0.884 302 L CB 0.088 42.090 42.059 -0.095 0.000 1.065 302 L HN 0.426 nan 8.230 nan 0.000 0.457 303 G N 1.017 109.818 108.800 0.002 0.000 2.143 303 G HA2 -0.283 3.678 3.960 0.003 0.000 0.248 303 G HA3 -0.283 3.678 3.960 0.003 0.000 0.248 303 G C 0.143 175.056 174.900 0.021 0.000 0.991 303 G CA -0.138 44.967 45.100 0.009 0.000 0.689 303 G HN 0.292 nan 8.290 nan 0.000 0.522 304 I N 0.995 121.597 120.570 0.053 0.000 2.353 304 I HA 0.251 4.423 4.170 0.003 0.000 0.293 304 I C 0.150 176.269 176.117 0.004 0.000 0.992 304 I CA -0.781 60.541 61.300 0.036 0.000 1.268 304 I CB 1.245 39.303 38.000 0.096 0.000 1.387 304 I HN 0.046 nan 8.210 nan 0.000 0.478 305 D N 9.021 129.397 120.400 -0.040 0.000 2.358 305 D HA 0.175 4.817 4.640 0.003 0.000 0.258 305 D C -2.240 173.998 176.300 -0.104 0.000 1.223 305 D CA -1.510 52.462 54.000 -0.047 0.000 0.886 305 D CB 0.861 41.634 40.800 -0.045 0.000 1.120 305 D HN 0.105 nan 8.370 nan 0.000 0.482 309 K N 1.217 121.507 120.400 -0.183 0.000 2.346 309 K HA 0.600 4.921 4.320 0.003 0.000 0.238 309 K C -0.387 176.167 176.600 -0.077 0.000 1.039 309 K CA -0.820 55.347 56.287 -0.199 0.000 0.861 309 K CB 2.362 34.500 32.500 -0.604 0.000 1.278 309 K HN -0.028 nan 8.250 nan 0.000 0.460 310 V N -1.406 118.505 119.914 -0.005 0.000 2.638 310 V HA 0.553 4.675 4.120 0.003 0.000 0.306 310 V C -0.735 175.361 176.094 0.004 0.000 1.052 310 V CA -1.029 61.275 62.300 0.006 0.000 0.885 310 V CB 1.509 33.338 31.823 0.010 0.000 0.999 310 V HN 0.540 nan 8.190 nan 0.000 0.424 311 L N 4.823 126.017 121.223 -0.048 0.000 2.282 311 L HA 0.651 4.992 4.340 0.003 0.000 0.288 311 L C -0.433 176.286 176.870 -0.251 0.000 1.033 311 L CA -0.810 53.955 54.840 -0.126 0.000 0.807 311 L CB 1.835 43.782 42.059 -0.187 0.000 1.209 311 L HN 0.546 nan 8.230 nan 0.000 0.423 312 V N 3.851 123.592 119.914 -0.287 0.000 2.370 312 V HA 0.371 4.493 4.120 0.003 0.000 0.279 312 V C -0.372 175.429 176.094 -0.488 0.000 1.029 312 V CA -0.292 61.813 62.300 -0.325 0.000 0.870 312 V CB 1.224 32.938 31.823 -0.182 0.000 0.984 312 V HN 0.369 nan 8.190 nan 0.000 0.451 313 F N 3.070 122.864 119.950 -0.259 0.000 2.444 313 F HA 0.538 5.067 4.527 0.003 0.000 0.342 313 F C 0.761 176.549 175.800 -0.020 0.000 1.121 313 F CA -0.292 57.643 58.000 -0.109 0.000 0.997 313 F CB 2.199 41.240 39.000 0.068 0.000 1.130 313 F HN 0.511 nan 8.300 nan 0.000 0.454 314 S N -0.235 115.558 115.700 0.154 0.000 3.022 314 S HA 0.081 4.553 4.470 0.003 0.000 0.247 314 S C -0.903 173.762 174.600 0.109 0.000 0.845 314 S CA -0.732 57.554 58.200 0.144 0.000 1.104 314 S CB -0.341 62.977 63.200 0.197 0.000 1.228 314 S HN 0.501 nan 8.310 nan 0.000 0.532 315 D N 3.197 123.663 120.400 0.111 0.000 2.470 315 D HA 0.249 4.891 4.640 0.003 0.000 0.226 315 D C 0.568 176.911 176.300 0.072 0.000 1.196 315 D CA 0.323 54.346 54.000 0.037 0.000 0.979 315 D CB -0.612 40.180 40.800 -0.012 0.000 1.059 315 D HN 0.451 nan 8.370 nan 0.000 0.515 316 N N 2.880 121.616 118.700 0.061 0.000 2.705 316 N HA -0.217 4.525 4.740 0.003 0.000 0.255 316 N C -1.189 174.357 175.510 0.060 0.000 1.008 316 N CA 0.397 53.480 53.050 0.055 0.000 0.742 316 N CB -1.184 37.324 38.487 0.036 0.000 0.906 316 N HN 0.486 nan 8.380 nan 0.000 0.541 317 L N 0.414 121.681 121.223 0.074 0.000 2.399 317 L HA 0.391 4.732 4.340 0.003 0.000 0.266 317 L C 0.914 177.794 176.870 0.017 0.000 1.114 317 L CA -0.508 54.367 54.840 0.058 0.000 0.804 317 L CB 0.806 42.924 42.059 0.098 0.000 1.146 317 L HN 0.486 nan 8.230 nan 0.000 0.451 318 D N 0.223 120.611 120.400 -0.021 0.000 2.449 318 D HA 0.266 4.908 4.640 0.003 0.000 0.250 318 D C 0.582 176.825 176.300 -0.095 0.000 1.050 318 D CA -0.805 53.161 54.000 -0.056 0.000 1.024 318 D CB 1.207 41.966 40.800 -0.068 0.000 1.218 318 D HN 0.168 nan 8.370 nan 0.000 0.566 319 L N 0.039 121.193 121.223 -0.115 0.000 2.083 319 L HA -0.051 4.291 4.340 0.003 0.000 0.209 319 L C 1.882 178.640 176.870 -0.187 0.000 1.083 319 L CA 1.868 56.635 54.840 -0.122 0.000 0.752 319 L CB -0.856 41.101 42.059 -0.171 0.000 0.899 319 L HN 0.582 nan 8.230 nan 0.000 0.433 320 E N -0.830 119.196 120.200 -0.290 0.000 2.047 320 E HA -0.273 4.079 4.350 0.003 0.000 0.191 320 E C 2.153 178.148 176.600 -1.008 0.000 0.987 320 E CA 1.277 57.299 56.400 -0.630 0.000 0.799 320 E CB -0.113 29.276 29.700 -0.518 0.000 0.752 320 E HN 0.380 nan 8.360 nan 0.000 0.449 321 K N 0.615 120.688 120.400 -0.546 0.000 2.097 321 K HA -0.156 4.166 4.320 0.003 0.000 0.206 321 K C 2.095 178.523 176.600 -0.288 0.000 1.049 321 K CA 1.129 57.214 56.287 -0.337 0.000 0.933 321 K CB -0.084 32.353 32.500 -0.105 0.000 0.717 321 K HN 0.082 nan 8.250 nan 0.000 0.442 322 A N 1.193 123.835 122.820 -0.298 0.000 1.902 322 A HA -0.168 4.154 4.320 0.003 0.000 0.217 322 A C 2.029 179.335 177.584 -0.462 0.000 1.181 322 A CA 1.416 53.145 52.037 -0.512 0.000 0.623 322 A CB -0.644 18.136 19.000 -0.367 0.000 0.818 322 A HN 0.388 nan 8.150 nan 0.000 0.443 323 L N -1.127 119.944 121.223 -0.254 0.000 2.042 323 L HA -0.113 4.229 4.340 0.003 0.000 0.210 323 L C 2.116 179.032 176.870 0.076 0.000 1.076 323 L CA 1.952 56.699 54.840 -0.156 0.000 0.749 323 L CB -0.786 41.062 42.059 -0.352 0.000 0.893 323 L HN 0.337 nan 8.230 nan 0.000 0.432 324 F N -0.427 119.495 119.950 -0.046 0.000 2.134 324 F HA -0.155 4.374 4.527 0.002 0.000 0.299 324 F C 2.368 178.192 175.800 0.041 0.000 1.097 324 F CA 1.003 58.996 58.000 -0.011 0.000 1.264 324 F CB -1.401 37.577 39.000 -0.038 0.000 1.001 324 F HN 0.065 nan 8.300 nan 0.000 0.479 325 L N -1.526 119.798 121.223 0.167 0.000 2.046 325 L HA -0.264 4.078 4.340 0.003 0.000 0.208 325 L C 2.500 179.640 176.870 0.451 0.000 1.077 325 L CA 1.414 56.372 54.840 0.196 0.000 0.747 325 L CB -0.938 41.112 42.059 -0.016 0.000 0.896 325 L HN 0.106 nan 8.230 nan 0.000 0.432 326 Y N 1.061 121.532 120.300 0.285 0.000 2.128 326 Y HA -0.302 4.250 4.550 0.003 0.000 0.284 326 Y C 2.767 178.923 175.900 0.428 0.000 1.154 326 Y CA 1.620 60.005 58.100 0.476 0.000 1.149 326 Y CB -0.144 38.559 38.460 0.405 0.000 0.976 326 Y HN -0.035 nan 8.280 nan 0.000 0.505 327 R N -1.394 119.353 120.500 0.411 0.000 2.127 327 R HA -0.222 4.119 4.340 0.003 0.000 0.238 327 R C 2.046 178.469 176.300 0.206 0.000 1.134 327 R CA 1.672 57.953 56.100 0.300 0.000 0.975 327 R CB -0.477 29.960 30.300 0.229 0.000 0.865 327 R HN 0.513 nan 8.270 nan 0.000 0.447 328 H N -1.298 117.794 119.070 0.037 0.000 2.415 328 H HA -0.006 4.552 4.556 0.003 0.000 0.297 328 H C 0.863 175.999 175.328 -0.320 0.000 1.048 328 H CA 1.413 57.324 56.048 -0.228 0.000 1.365 328 H CB 0.279 29.766 29.762 -0.458 0.000 1.421 328 H HN 0.063 nan 8.280 nan 0.000 0.533 329 F N -1.266 118.765 119.950 0.136 0.000 2.727 329 F HA 0.089 4.618 4.527 0.002 0.000 0.302 329 F C 1.462 177.248 175.800 -0.024 0.000 1.107 329 F CA -0.118 57.931 58.000 0.081 0.000 1.277 329 F CB -0.353 38.814 39.000 0.278 0.000 1.079 329 F HN 0.261 nan 8.300 nan 0.000 0.594 330 Y N 0.431 120.678 120.300 -0.089 0.000 2.421 330 Y HA -0.086 4.466 4.550 0.003 0.000 0.292 330 Y C 1.512 177.313 175.900 -0.164 0.000 1.136 330 Y CA 1.100 59.038 58.100 -0.270 0.000 1.255 330 Y CB -0.964 36.911 38.460 -0.975 0.000 0.991 330 Y HN 0.092 nan 8.280 nan 0.000 0.552 331 Q N 0.413 119.710 119.800 -0.839 0.000 2.444 331 Q HA 0.115 4.457 4.340 0.003 0.000 0.206 331 Q C 1.318 177.143 176.000 -0.292 0.000 0.948 331 Q CA 0.380 55.781 55.803 -0.670 0.000 0.946 331 Q CB 0.155 28.498 28.738 -0.658 0.000 1.027 331 Q HN 0.609 nan 8.270 nan 0.000 0.513 332 R N -0.858 119.550 120.500 -0.153 0.000 2.492 332 R HA 0.370 4.712 4.340 0.003 0.000 0.219 332 R C 0.175 176.478 176.300 0.005 0.000 0.886 332 R CA 0.127 56.200 56.100 -0.046 0.000 1.003 332 R CB 1.279 31.590 30.300 0.017 0.000 1.345 332 R HN 0.045 nan 8.270 nan 0.000 0.631 333 I N 0.533 121.126 120.570 0.038 0.000 3.004 333 I HA 0.256 4.428 4.170 0.003 0.000 0.305 333 I C -1.387 174.764 176.117 0.056 0.000 1.312 333 I CA -0.940 60.383 61.300 0.037 0.000 0.992 333 I CB 2.198 40.235 38.000 0.062 0.000 1.282 333 I HN -0.167 nan 8.210 nan 0.000 0.449 334 K N 4.745 125.166 120.400 0.035 0.000 2.202 334 K HA 0.620 4.942 4.320 0.003 0.000 0.264 334 K C -1.410 175.223 176.600 0.056 0.000 1.010 334 K CA -0.292 56.033 56.287 0.063 0.000 0.940 334 K CB 0.897 33.422 32.500 0.042 0.000 0.983 334 K HN 0.375 nan 8.250 nan 0.000 0.475 335 L N 1.447 122.708 121.223 0.064 0.000 2.422 335 L HA 0.522 4.863 4.340 0.003 0.000 0.264 335 L C -1.131 175.598 176.870 -0.235 0.000 0.984 335 L CA -1.121 53.680 54.840 -0.065 0.000 0.819 335 L CB 2.181 44.298 42.059 0.098 0.000 1.330 335 L HN 0.288 nan 8.230 nan 0.000 0.410 336 V N 1.707 121.340 119.914 -0.468 0.000 2.841 336 V HA 0.534 4.655 4.120 0.003 0.000 0.310 336 V C -1.202 174.452 176.094 -0.732 0.000 1.090 336 V CA -0.569 61.454 62.300 -0.462 0.000 0.930 336 V CB 2.276 33.956 31.823 -0.238 0.000 1.014 336 V HN 0.394 nan 8.190 nan 0.000 0.425 337 F N 1.653 121.496 119.950 -0.177 0.000 2.460 337 F HA 0.728 5.256 4.527 0.003 0.000 0.341 337 F C 0.761 176.400 175.800 -0.269 0.000 1.130 337 F CA -0.580 57.336 58.000 -0.139 0.000 0.962 337 F CB 2.042 40.965 39.000 -0.129 0.000 1.171 337 F HN 0.578 nan 8.300 nan 0.000 0.436 338 G N 4.130 112.795 108.800 -0.225 0.000 2.335 338 G HA2 0.580 4.541 3.960 0.003 0.000 0.316 338 G HA3 0.580 4.541 3.960 0.003 0.000 0.316 338 G C -1.195 173.594 174.900 -0.186 0.000 1.129 338 G CA -0.516 44.216 45.100 -0.613 0.000 0.899 338 G HN 0.707 nan 8.290 nan 0.000 0.448 339 I N 2.708 123.207 120.570 -0.119 0.000 2.412 339 I HA 0.707 4.878 4.170 0.003 0.000 0.296 339 I C 0.822 176.990 176.117 0.085 0.000 0.987 339 I CA -0.520 60.788 61.300 0.012 0.000 1.180 339 I CB 1.937 39.933 38.000 -0.007 0.000 1.340 339 I HN 0.558 nan 8.210 nan 0.000 0.455 340 G N 2.387 111.252 108.800 0.108 0.000 2.887 340 G HA2 0.042 4.003 3.960 0.003 0.000 0.210 340 G HA3 0.042 4.003 3.960 0.003 0.000 0.210 340 G C 1.004 175.956 174.900 0.086 0.000 1.964 340 G CA 0.723 45.903 45.100 0.133 0.000 0.738 340 G HN 0.573 nan 8.290 nan 0.000 0.790 341 T N -0.295 114.306 114.554 0.078 0.000 2.803 341 T HA -0.083 4.269 4.350 0.003 0.000 0.269 341 T C 2.124 176.847 174.700 0.038 0.000 1.052 341 T CA 1.209 63.348 62.100 0.066 0.000 1.136 341 T CB -0.204 68.707 68.868 0.072 0.000 0.864 341 T HN 0.139 nan 8.240 nan 0.000 0.467 342 R N 0.419 120.934 120.500 0.026 0.000 2.241 342 R HA 0.130 4.471 4.340 0.003 0.000 0.224 342 R C 2.135 178.422 176.300 -0.022 0.000 1.101 342 R CA 0.657 56.756 56.100 -0.002 0.000 0.995 342 R CB -0.799 29.495 30.300 -0.010 0.000 0.870 342 R HN 0.437 nan 8.270 nan 0.000 0.463 343 L N -0.026 121.191 121.223 -0.010 0.000 2.269 343 L HA 0.010 4.351 4.340 0.003 0.000 0.200 343 L C 1.940 178.803 176.870 -0.012 0.000 1.069 343 L CA 1.746 56.569 54.840 -0.028 0.000 0.804 343 L CB -0.373 41.672 42.059 -0.023 0.000 0.987 343 L HN 0.121 nan 8.230 nan 0.000 0.468 344 T N -4.570 109.997 114.554 0.023 0.000 3.086 344 T HA 0.035 4.386 4.350 0.003 0.000 0.250 344 T C 0.884 175.616 174.700 0.053 0.000 1.074 344 T CA 0.400 62.525 62.100 0.042 0.000 0.988 344 T CB -0.868 68.043 68.868 0.072 0.000 0.988 344 T HN 0.304 nan 8.240 nan 0.000 0.530 345 C N 2.216 121.535 119.300 0.033 0.000 3.327 345 C HA 0.485 4.947 4.460 0.003 0.000 0.192 345 C C -1.050 173.933 174.990 -0.012 0.000 1.603 345 C CA -0.794 58.239 59.018 0.026 0.000 1.222 345 C CB -1.371 26.402 27.740 0.055 0.000 1.981 345 C HN 0.506 nan 8.230 nan 0.000 0.563 346 D N 2.192 122.562 120.400 -0.050 0.000 2.462 346 D HA 0.614 5.256 4.640 0.003 0.000 0.249 346 D C -0.524 175.714 176.300 -0.103 0.000 1.117 346 D CA 0.121 54.084 54.000 -0.061 0.000 0.900 346 D CB 0.315 41.081 40.800 -0.057 0.000 1.039 346 D HN 0.513 nan 8.370 nan 0.000 0.516 347 I N 3.049 123.548 120.570 -0.117 0.000 2.607 347 I HA 0.344 4.516 4.170 0.003 0.000 0.290 347 I C -2.262 173.795 176.117 -0.101 0.000 1.129 347 I CA -2.523 58.680 61.300 -0.161 0.000 1.042 347 I CB 2.527 40.333 38.000 -0.324 0.000 1.242 347 I HN 0.101 nan 8.210 nan 0.000 0.421 348 P HA 0.020 nan 4.420 nan 0.000 0.262 348 P C -0.485 176.794 177.300 -0.035 0.000 1.182 348 P CA 0.594 63.664 63.100 -0.049 0.000 0.761 348 P CB 0.247 31.918 31.700 -0.048 0.000 0.795 349 D N -0.569 119.826 120.400 -0.008 0.000 3.076 349 D HA -0.123 4.519 4.640 0.003 0.000 0.218 349 D C -0.521 175.806 176.300 0.044 0.000 1.156 349 D CA 0.774 54.784 54.000 0.016 0.000 0.921 349 D CB -1.413 39.395 40.800 0.014 0.000 1.113 349 D HN 0.140 nan 8.370 nan 0.000 0.418 350 V N 0.797 120.736 119.914 0.041 0.000 2.448 350 V HA 0.270 4.392 4.120 0.003 0.000 0.295 350 V C 0.452 176.612 176.094 0.109 0.000 1.025 350 V CA -0.818 61.545 62.300 0.105 0.000 0.859 350 V CB 2.377 34.252 31.823 0.088 0.000 0.988 350 V HN -0.035 nan 8.190 nan 0.000 0.431 351 K N 6.038 126.533 120.400 0.159 0.000 2.234 351 K HA 0.488 4.810 4.320 0.003 0.000 0.277 351 K C -2.542 174.196 176.600 0.230 0.000 1.038 351 K CA -1.678 54.695 56.287 0.144 0.000 0.888 351 K CB 1.477 34.045 32.500 0.113 0.000 1.091 351 K HN 0.378 nan 8.250 nan 0.000 0.467 352 P HA 0.031 nan 4.420 nan 0.000 0.269 352 P C -0.749 176.655 177.300 0.172 0.000 1.215 352 P CA -0.138 63.092 63.100 0.217 0.000 0.780 352 P CB 0.523 32.299 31.700 0.126 0.000 0.898 353 L N 2.307 123.628 121.223 0.163 0.000 2.350 353 L HA 0.340 4.682 4.340 0.003 0.000 0.275 353 L C 0.810 177.712 176.870 0.052 0.000 1.099 353 L CA -0.374 54.499 54.840 0.055 0.000 0.808 353 L CB 0.469 42.516 42.059 -0.020 0.000 1.149 353 L HN 0.335 nan 8.230 nan 0.000 0.442 354 N N 4.272 122.985 118.700 0.022 0.000 2.936 354 N HA 0.400 5.142 4.740 0.003 0.000 0.243 354 N C -1.073 174.408 175.510 -0.048 0.000 1.149 354 N CA -0.370 52.679 53.050 -0.002 0.000 0.914 354 N CB 0.180 38.663 38.487 -0.007 0.000 1.179 354 N HN 0.510 nan 8.380 nan 0.000 0.502 355 I N -0.346 120.196 120.570 -0.045 0.000 2.689 355 I HA 0.794 4.966 4.170 0.003 0.000 0.299 355 I C -0.381 175.663 176.117 -0.123 0.000 1.059 355 I CA -1.234 59.979 61.300 -0.145 0.000 1.055 355 I CB 1.974 39.994 38.000 0.033 0.000 1.243 355 I HN -0.022 nan 8.210 nan 0.000 0.425 356 V N 2.492 122.251 119.914 -0.259 0.000 3.159 356 V HA 0.676 4.798 4.120 0.003 0.000 0.308 356 V C -0.973 175.071 176.094 -0.083 0.000 1.190 356 V CA -0.760 61.475 62.300 -0.109 0.000 1.037 356 V CB 2.252 34.020 31.823 -0.093 0.000 1.060 356 V HN 0.795 nan 8.190 nan 0.000 0.437 357 I N 2.439 123.047 120.570 0.064 0.000 2.468 357 I HA 0.611 4.783 4.170 0.003 0.000 0.285 357 I C -0.668 175.521 176.117 0.121 0.000 1.039 357 I CA -0.520 60.856 61.300 0.126 0.000 1.074 357 I CB 1.925 40.056 38.000 0.217 0.000 1.228 357 I HN 0.607 nan 8.210 nan 0.000 0.436 358 K N 6.331 126.783 120.400 0.087 0.000 2.385 358 K HA 0.585 4.907 4.320 0.003 0.000 0.248 358 K C -0.666 175.983 176.600 0.081 0.000 0.955 358 K CA -0.913 55.426 56.287 0.086 0.000 0.816 358 K CB 2.652 35.172 32.500 0.034 0.000 1.250 358 K HN 0.484 nan 8.250 nan 0.000 0.434 359 L N 2.024 123.299 121.223 0.087 0.000 2.485 359 L HA -0.004 4.338 4.340 0.003 0.000 0.275 359 L C 1.338 178.204 176.870 -0.006 0.000 1.207 359 L CA 0.087 54.949 54.840 0.036 0.000 0.855 359 L CB 0.501 42.563 42.059 0.006 0.000 1.114 359 L HN 0.551 nan 8.230 nan 0.000 0.485 360 V N -0.927 118.966 119.914 -0.035 0.000 3.431 360 V HA 0.361 4.482 4.120 0.003 0.000 0.255 360 V C 0.448 176.475 176.094 -0.112 0.000 1.403 360 V CA -0.122 62.144 62.300 -0.056 0.000 1.101 360 V CB 0.533 32.337 31.823 -0.032 0.000 0.891 360 V HN 0.784 nan 8.190 nan 0.000 0.446 361 E N -0.409 119.715 120.200 -0.127 0.000 2.383 361 E HA 0.667 5.019 4.350 0.003 0.000 0.275 361 E C -1.900 174.573 176.600 -0.212 0.000 0.918 361 E CA -0.366 55.931 56.400 -0.172 0.000 0.764 361 E CB 2.753 32.378 29.700 -0.125 0.000 1.252 361 E HN 0.359 nan 8.360 nan 0.000 0.449 362 C N 2.698 121.847 119.300 -0.251 0.000 2.535 362 C HA 0.436 4.898 4.460 0.003 0.000 0.319 362 C C -0.396 174.468 174.990 -0.211 0.000 1.171 362 C CA -0.355 58.488 59.018 -0.292 0.000 1.394 362 C CB -0.020 27.465 27.740 -0.425 0.000 1.990 362 C HN 0.910 nan 8.230 nan 0.000 0.466 363 N N 3.547 122.157 118.700 -0.150 0.000 2.725 363 N HA -0.149 4.593 4.740 0.003 0.000 0.249 363 N C 0.025 175.486 175.510 -0.082 0.000 1.103 363 N CA 1.802 54.796 53.050 -0.092 0.000 0.707 363 N CB -0.825 37.602 38.487 -0.099 0.000 1.043 363 N HN 1.008 nan 8.380 nan 0.000 0.553 364 D N -2.320 118.030 120.400 -0.083 0.000 3.041 364 D HA -0.194 4.448 4.640 0.003 0.000 0.220 364 D C -0.042 176.199 176.300 -0.098 0.000 1.157 364 D CA 1.328 55.285 54.000 -0.073 0.000 0.876 364 D CB -0.831 39.944 40.800 -0.042 0.000 1.107 364 D HN 0.604 nan 8.370 nan 0.000 0.422 365 K N -0.089 120.222 120.400 -0.147 0.000 2.443 365 K HA 0.483 4.805 4.320 0.003 0.000 0.251 365 K C -2.559 173.854 176.600 -0.312 0.000 0.972 365 K CA -1.654 54.516 56.287 -0.196 0.000 0.833 365 K CB 2.823 35.216 32.500 -0.179 0.000 1.317 365 K HN -0.209 nan 8.250 nan 0.000 0.441 366 P HA 0.060 nan 4.420 nan 0.000 0.272 366 P C -0.749 175.986 177.300 -0.943 0.000 1.223 366 P CA -0.377 62.378 63.100 -0.575 0.000 0.784 366 P CB 0.832 32.210 31.700 -0.537 0.000 0.923 367 V N -1.959 117.628 119.914 -0.545 0.000 3.102 367 V HA 1.000 5.122 4.120 0.003 0.000 0.312 367 V C -0.996 175.104 176.094 0.010 0.000 1.135 367 V CA -1.362 60.753 62.300 -0.308 0.000 1.022 367 V CB 1.564 33.283 31.823 -0.173 0.000 1.056 367 V HN 0.814 nan 8.190 nan 0.000 0.436 368 A N 1.708 124.665 122.820 0.229 0.000 2.604 368 A HA 0.821 5.143 4.320 0.003 0.000 0.295 368 A C -1.061 176.577 177.584 0.089 0.000 1.067 368 A CA -0.744 51.399 52.037 0.175 0.000 0.683 368 A CB 2.026 21.191 19.000 0.275 0.000 1.281 368 A HN 1.156 nan 8.150 nan 0.000 0.407 369 K N 1.704 122.103 120.400 -0.001 0.000 2.244 369 K HA 0.605 4.926 4.320 0.003 0.000 0.260 369 K C -0.574 175.963 176.600 -0.106 0.000 0.951 369 K CA -0.728 55.505 56.287 -0.089 0.000 0.826 369 K CB 0.846 33.217 32.500 -0.216 0.000 1.108 369 K HN 0.500 nan 8.250 nan 0.000 0.433 370 L N 2.565 123.713 121.223 -0.124 0.000 2.194 370 L HA 0.195 4.537 4.340 0.003 0.000 0.197 370 L C 0.445 177.233 176.870 -0.137 0.000 1.106 370 L CA 1.072 55.844 54.840 -0.114 0.000 0.785 370 L CB -1.028 40.964 42.059 -0.111 0.000 0.960 370 L HN 1.066 nan 8.230 nan 0.000 0.465 371 S N -0.791 114.816 115.700 -0.155 0.000 3.976 371 S HA -0.215 4.257 4.470 0.003 0.000 0.652 371 S C -0.031 174.506 174.600 -0.105 0.000 1.522 371 S CA 0.254 58.361 58.200 -0.156 0.000 1.667 371 S CB -1.375 61.706 63.200 -0.198 0.000 0.332 371 S HN 0.423 nan 8.310 nan 0.000 1.594 372 D N 0.972 121.316 120.400 -0.094 0.000 2.368 372 D HA 0.337 4.979 4.640 0.003 0.000 0.218 372 D C -0.162 176.115 176.300 -0.038 0.000 1.112 372 D CA 0.293 54.267 54.000 -0.044 0.000 0.834 372 D CB 0.476 41.275 40.800 -0.002 0.000 0.953 372 D HN 0.463 nan 8.370 nan 0.000 0.505 373 S N 1.490 117.151 115.700 -0.066 0.000 2.552 373 S HA 0.410 4.882 4.470 0.003 0.000 0.314 373 S C -2.464 172.104 174.600 -0.053 0.000 1.099 373 S CA -1.131 57.038 58.200 -0.051 0.000 1.070 373 S CB 2.465 65.627 63.200 -0.064 0.000 0.998 373 S HN -0.085 nan 8.310 nan 0.000 0.474 374 P HA 0.273 nan 4.420 nan 0.000 0.269 374 P C 0.812 178.090 177.300 -0.037 0.000 1.215 374 P CA 0.549 63.629 63.100 -0.033 0.000 0.780 374 P CB 0.359 32.047 31.700 -0.020 0.000 0.898 375 G N 1.325 110.103 108.800 -0.038 0.000 2.147 375 G HA2 -0.296 3.665 3.960 0.003 0.000 0.244 375 G HA3 -0.296 3.665 3.960 0.003 0.000 0.244 375 G C 0.723 175.592 174.900 -0.051 0.000 1.005 375 G CA 0.074 45.152 45.100 -0.037 0.000 0.713 375 G HN 0.569 nan 8.290 nan 0.000 0.515 376 K N -0.215 120.144 120.400 -0.068 0.000 2.358 376 K HA 0.137 4.458 4.320 0.003 0.000 0.200 376 K C 0.421 176.964 176.600 -0.094 0.000 1.030 376 K CA 0.299 56.531 56.287 -0.092 0.000 1.097 376 K CB 0.459 32.883 32.500 -0.126 0.000 0.862 376 K HN 0.331 nan 8.250 nan 0.000 0.534 377 T N 1.337 115.850 114.554 -0.069 0.000 2.728 377 T HA 0.172 4.524 4.350 0.003 0.000 0.296 377 T C 0.941 175.619 174.700 -0.038 0.000 0.940 377 T CA -0.164 61.904 62.100 -0.053 0.000 1.013 377 T CB 1.360 70.207 68.868 -0.034 0.000 0.912 377 T HN 0.144 nan 8.240 nan 0.000 0.484 378 I N 2.151 122.699 120.570 -0.037 0.000 3.226 378 I HA 0.100 4.271 4.170 0.003 0.000 0.277 378 I C 1.230 177.342 176.117 -0.008 0.000 1.243 378 I CA 0.061 61.345 61.300 -0.026 0.000 1.459 378 I CB 0.137 38.118 38.000 -0.032 0.000 1.093 378 I HN 0.585 nan 8.210 nan 0.000 0.453 379 C N 2.463 121.766 119.300 0.005 0.000 2.592 379 C HA -0.044 4.418 4.460 0.003 0.000 0.408 379 C C 1.311 176.317 174.990 0.026 0.000 1.436 379 C CA 0.274 59.308 59.018 0.027 0.000 1.595 379 C CB -0.507 27.281 27.740 0.081 0.000 2.487 379 C HN 0.503 nan 8.230 nan 0.000 0.610 380 Q N 2.343 122.153 119.800 0.017 0.000 2.211 380 Q HA 0.172 4.513 4.340 0.003 0.000 0.231 380 Q C -0.417 175.599 176.000 0.026 0.000 0.865 380 Q CA 0.070 55.882 55.803 0.016 0.000 0.997 380 Q CB 0.184 28.925 28.738 0.004 0.000 1.101 380 Q HN 0.692 nan 8.270 nan 0.000 0.468 381 D N 0.821 121.252 120.400 0.052 0.000 2.458 381 D HA 0.126 4.768 4.640 0.003 0.000 0.258 381 D C -1.769 174.595 176.300 0.108 0.000 1.134 381 D CA -2.152 51.895 54.000 0.079 0.000 0.915 381 D CB 1.391 42.246 40.800 0.092 0.000 1.028 381 D HN -0.010 nan 8.370 nan 0.000 0.508 382 P HA -0.139 nan 4.420 nan 0.000 0.218 382 P C 1.161 178.491 177.300 0.051 0.000 1.148 382 P CA 0.715 63.844 63.100 0.048 0.000 0.822 382 P CB 0.386 32.102 31.700 0.028 0.000 0.784 383 A N -0.383 122.478 122.820 0.067 0.000 1.902 383 A HA -0.177 4.144 4.320 0.003 0.000 0.217 383 A C 2.139 179.772 177.584 0.082 0.000 1.181 383 A CA 1.302 53.377 52.037 0.063 0.000 0.623 383 A CB -1.777 17.264 19.000 0.068 0.000 0.818 383 A HN 0.150 nan 8.150 nan 0.000 0.443 384 F N 0.703 120.655 119.950 0.004 0.000 2.146 384 F HA -0.125 4.403 4.527 0.002 0.000 0.298 384 F C 2.219 178.028 175.800 0.016 0.000 1.096 384 F CA 1.750 59.754 58.000 0.008 0.000 1.275 384 F CB -0.343 38.658 39.000 0.002 0.000 1.008 384 F HN 0.020 nan 8.300 nan 0.000 0.480 385 V N 0.377 120.267 119.914 -0.040 0.000 2.332 385 V HA -0.349 3.773 4.120 0.003 0.000 0.248 385 V C 2.049 178.048 176.094 -0.158 0.000 1.055 385 V CA 2.390 64.621 62.300 -0.114 0.000 1.038 385 V CB -0.803 31.019 31.823 -0.001 0.000 0.651 385 V HN 0.324 nan 8.190 nan 0.000 0.450 386 D N -0.795 119.546 120.400 -0.098 0.000 2.104 386 D HA -0.244 4.398 4.640 0.003 0.000 0.194 386 D C 2.281 178.509 176.300 -0.121 0.000 0.994 386 D CA 1.608 55.559 54.000 -0.081 0.000 0.830 386 D CB -0.093 40.684 40.800 -0.039 0.000 0.959 386 D HN 0.498 nan 8.370 nan 0.000 0.452 387 Q N -0.460 119.232 119.800 -0.180 0.000 2.096 387 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 387 Q C 2.134 177.991 176.000 -0.239 0.000 0.982 387 Q CA 1.010 56.698 55.803 -0.192 0.000 0.850 387 Q CB -0.166 28.455 28.738 -0.195 0.000 0.901 387 Q HN 0.323 nan 8.270 nan 0.000 0.422 388 L N 0.787 121.757 121.223 -0.420 0.000 2.056 388 L HA -0.133 4.209 4.340 0.003 0.000 0.207 388 L C 2.285 179.156 176.870 0.002 0.000 1.078 388 L CA 1.685 56.368 54.840 -0.261 0.000 0.749 388 L CB -0.321 41.473 42.059 -0.442 0.000 0.901 388 L HN 0.106 nan 8.230 nan 0.000 0.433 389 R N -0.496 119.972 120.500 -0.053 0.000 2.091 389 R HA -0.182 4.159 4.340 0.003 0.000 0.238 389 R C 2.299 178.619 176.300 0.033 0.000 1.136 389 R CA 1.838 57.945 56.100 0.011 0.000 0.959 389 R CB -0.293 29.994 30.300 -0.022 0.000 0.856 389 R HN 0.358 nan 8.270 nan 0.000 0.437 390 K N 0.162 120.554 120.400 -0.013 0.000 2.026 390 K HA -0.097 4.225 4.320 0.003 0.000 0.208 390 K C 2.158 178.742 176.600 -0.027 0.000 1.048 390 K CA 1.439 57.715 56.287 -0.018 0.000 0.929 390 K CB -0.176 32.303 32.500 -0.035 0.000 0.713 390 K HN 0.152 nan 8.250 nan 0.000 0.439 391 A N 0.375 123.164 122.820 -0.052 0.000 1.972 391 A HA -0.127 4.195 4.320 0.003 0.000 0.219 391 A C 1.578 179.008 177.584 -0.257 0.000 1.169 391 A CA 1.300 53.245 52.037 -0.154 0.000 0.635 391 A CB -0.491 18.395 19.000 -0.190 0.000 0.810 391 A HN 0.255 nan 8.150 nan 0.000 0.446 392 F N -1.166 118.763 119.950 -0.035 0.000 2.693 392 F HA 0.443 4.971 4.527 0.003 0.000 0.303 392 F C 1.450 177.241 175.800 -0.014 0.000 1.097 392 F CA 0.399 58.389 58.000 -0.018 0.000 1.330 392 F CB 0.080 39.070 39.000 -0.017 0.000 1.067 392 F HN 0.341 nan 8.300 nan 0.000 0.565 393 A N 0.387 123.256 122.820 0.082 0.000 2.869 393 A HA -0.235 4.087 4.320 0.003 0.000 0.280 393 A C 0.141 177.764 177.584 0.065 0.000 1.458 393 A CA 0.325 52.392 52.037 0.051 0.000 0.776 393 A CB -2.488 16.535 19.000 0.038 0.000 1.028 393 A HN 0.324 nan 8.150 nan 0.000 0.547 394 L N -0.790 120.476 121.223 0.072 0.000 2.421 394 L HA 0.471 4.813 4.340 0.003 0.000 0.263 394 L C -0.983 175.904 176.870 0.027 0.000 1.122 394 L CA -2.225 52.645 54.840 0.050 0.000 0.804 394 L CB -0.052 42.033 42.059 0.042 0.000 1.150 394 L HN 0.176 nan 8.230 nan 0.000 0.457 395 P HA 0.000 nan 4.420 nan 0.000 0.216 395 P CA 0.000 63.107 63.100 0.012 0.000 0.800 395 P CB 0.000 31.706 31.700 0.011 0.000 0.726