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 3kpr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.751 174.900 -0.249 0.000 0.946 1 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 2 S N 1.307 116.823 115.700 -0.308 0.000 2.617 2 S HA 0.794 5.264 4.470 0.000 0.000 0.283 2 S C -0.818 173.473 174.600 -0.515 0.000 1.189 2 S CA -0.468 57.566 58.200 -0.275 0.000 1.036 2 S CB 1.006 64.128 63.200 -0.129 0.000 1.014 2 S HN 0.431 nan 8.310 nan 0.000 0.522 3 H N 0.169 119.239 119.070 0.000 0.000 2.949 3 H HA 0.671 5.227 4.556 -0.000 0.000 0.356 3 H C -0.656 174.686 175.328 0.023 0.000 1.212 3 H CA -0.688 55.366 56.048 0.009 0.000 1.136 3 H CB 1.888 31.648 29.762 -0.003 0.000 1.869 3 H HN 0.695 nan 8.280 nan 0.000 0.556 4 S N 0.770 116.578 115.700 0.179 0.000 2.556 4 S HA 0.590 5.060 4.470 0.000 0.000 0.271 4 S C -0.873 173.802 174.600 0.124 0.000 1.135 4 S CA -0.941 57.332 58.200 0.122 0.000 0.858 4 S CB 2.646 65.895 63.200 0.081 0.000 1.114 4 S HN 0.592 nan 8.310 nan 0.000 0.468 5 M N 2.440 122.097 119.600 0.095 0.000 2.393 5 M HA 0.640 5.120 4.480 0.000 0.000 0.316 5 M C -1.457 174.827 176.300 -0.027 0.000 1.087 5 M CA -0.425 54.928 55.300 0.088 0.000 0.937 5 M CB 1.517 34.185 32.600 0.114 0.000 1.668 5 M HN 0.783 nan 8.290 nan 0.000 0.438 6 R N 3.333 123.759 120.500 -0.123 0.000 2.686 6 R HA 0.478 4.818 4.340 0.000 0.000 0.283 6 R C -2.076 173.849 176.300 -0.624 0.000 0.978 6 R CA -0.595 55.263 56.100 -0.403 0.000 0.897 6 R CB 1.934 31.936 30.300 -0.498 0.000 1.192 6 R HN 0.684 nan 8.270 nan 0.000 0.457 7 Y N 1.260 121.169 120.300 -0.651 0.000 2.376 7 Y HA 0.467 5.018 4.550 0.000 0.000 0.340 7 Y C -0.360 175.194 175.900 -0.576 0.000 0.965 7 Y CA -0.634 57.172 58.100 -0.490 0.000 1.078 7 Y CB 1.534 39.671 38.460 -0.539 0.000 1.193 7 Y HN 0.374 nan 8.280 nan 0.000 0.452 8 F N 3.386 123.459 119.950 0.204 0.000 2.426 8 F HA 0.430 4.957 4.527 0.001 0.000 0.348 8 F C -0.880 175.086 175.800 0.276 0.000 1.124 8 F CA -1.051 57.045 58.000 0.160 0.000 1.008 8 F CB 0.808 39.880 39.000 0.119 0.000 1.139 8 F HN 0.309 nan 8.300 nan 0.000 0.452 9 Y N 1.305 121.673 120.300 0.113 0.000 2.330 9 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 9 Y C 0.162 175.988 175.900 -0.125 0.000 1.036 9 Y CA -1.731 56.290 58.100 -0.131 0.000 1.125 9 Y CB 1.976 40.382 38.460 -0.090 0.000 1.194 9 Y HN 0.406 nan 8.280 nan 0.000 0.469 10 T N 2.779 117.232 114.554 -0.167 0.000 2.890 10 T HA 0.702 5.052 4.350 0.000 0.000 0.295 10 T C -0.686 173.962 174.700 -0.087 0.000 0.993 10 T CA -0.691 61.372 62.100 -0.062 0.000 0.979 10 T CB 0.952 69.802 68.868 -0.030 0.000 0.967 10 T HN 0.663 nan 8.240 nan 0.000 0.441 11 A N 4.519 127.400 122.820 0.102 0.000 2.287 11 A HA 0.829 5.149 4.320 0.000 0.000 0.317 11 A C -0.374 177.323 177.584 0.187 0.000 1.220 11 A CA -0.713 51.460 52.037 0.225 0.000 0.835 11 A CB 0.840 20.080 19.000 0.401 0.000 1.180 11 A HN 0.728 nan 8.150 nan 0.000 0.500 12 M N 3.743 123.430 119.600 0.146 0.000 2.093 12 M HA 0.326 4.806 4.480 0.000 0.000 0.297 12 M C -0.093 176.275 176.300 0.113 0.000 0.938 12 M CA -0.289 55.076 55.300 0.109 0.000 0.920 12 M CB 1.554 34.189 32.600 0.058 0.000 1.517 12 M HN 0.832 nan 8.290 nan 0.000 0.427 13 S N 5.681 121.458 115.700 0.130 0.000 2.584 13 S HA 0.682 5.152 4.470 0.000 0.000 0.273 13 S C -0.184 174.464 174.600 0.081 0.000 1.311 13 S CA -0.647 57.624 58.200 0.119 0.000 1.034 13 S CB 0.865 64.157 63.200 0.153 0.000 0.939 13 S HN 0.809 nan 8.310 nan 0.000 0.513 14 R N 0.094 120.634 120.500 0.067 0.000 2.734 14 R HA 0.380 4.720 4.340 0.000 0.000 0.268 14 R C -3.422 172.903 176.300 0.041 0.000 1.785 14 R CA -1.712 54.414 56.100 0.043 0.000 1.461 14 R CB 0.077 30.395 30.300 0.031 0.000 1.308 14 R HN 0.329 nan 8.270 nan 0.000 0.586 15 P HA -0.006 nan 4.420 nan 0.000 0.261 15 P C 1.011 178.328 177.300 0.029 0.000 1.183 15 P CA 1.742 64.867 63.100 0.043 0.000 0.761 15 P CB 0.991 32.720 31.700 0.050 0.000 0.785 16 G N 3.806 112.621 108.800 0.026 0.000 2.417 16 G HA2 -0.338 3.622 3.960 0.000 0.000 0.233 16 G HA3 -0.338 3.622 3.960 0.000 0.000 0.233 16 G C 0.793 175.703 174.900 0.016 0.000 1.103 16 G CA -0.259 44.852 45.100 0.019 0.000 0.647 16 G HN 0.551 nan 8.290 nan 0.000 0.512 17 R N 1.586 122.096 120.500 0.018 0.000 3.541 17 R HA 0.475 4.815 4.340 0.000 0.000 0.277 17 R C 1.274 177.585 176.300 0.018 0.000 1.539 17 R CA 0.731 56.840 56.100 0.014 0.000 1.338 17 R CB -0.294 30.013 30.300 0.011 0.000 1.343 17 R HN 1.451 nan 8.270 nan 0.000 0.623 18 G N 1.492 110.305 108.800 0.020 0.000 2.545 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 18 G C -0.586 174.333 174.900 0.032 0.000 1.314 18 G CA -0.434 44.679 45.100 0.023 0.000 0.906 18 G HN 0.467 nan 8.290 nan 0.000 0.563 19 E N 0.544 120.765 120.200 0.036 0.000 2.314 19 E HA 0.635 4.985 4.350 0.000 0.000 0.262 19 E C -2.607 174.032 176.600 0.064 0.000 1.093 19 E CA -1.705 54.724 56.400 0.048 0.000 0.908 19 E CB 0.813 30.541 29.700 0.047 0.000 1.091 19 E HN 0.369 nan 8.360 nan 0.000 0.425 20 P HA -0.033 nan 4.420 nan 0.000 0.266 20 P C -0.941 176.436 177.300 0.127 0.000 1.195 20 P CA 0.091 63.258 63.100 0.113 0.000 0.768 20 P CB 0.460 32.246 31.700 0.143 0.000 0.838 21 R N 3.115 123.686 120.500 0.118 0.000 2.234 21 R HA 0.352 4.692 4.340 0.000 0.000 0.324 21 R C -1.098 175.305 176.300 0.171 0.000 1.054 21 R CA -0.491 55.675 56.100 0.110 0.000 0.912 21 R CB -0.064 30.265 30.300 0.048 0.000 1.030 21 R HN 0.357 nan 8.270 nan 0.000 0.455 22 F N 6.393 126.367 119.950 0.040 0.000 2.411 22 F HA 0.487 5.014 4.527 0.000 0.000 0.352 22 F C -0.897 174.937 175.800 0.057 0.000 1.123 22 F CA -0.736 57.283 58.000 0.033 0.000 1.044 22 F CB 0.769 39.795 39.000 0.043 0.000 1.135 22 F HN 0.359 nan 8.300 nan 0.000 0.461 23 I N 4.765 124.962 120.570 -0.621 0.000 2.569 23 I HA 0.463 4.633 4.170 0.000 0.000 0.296 23 I C -0.684 175.085 176.117 -0.580 0.000 1.028 23 I CA -0.512 60.542 61.300 -0.410 0.000 1.082 23 I CB 2.479 40.362 38.000 -0.195 0.000 1.264 23 I HN 0.477 nan 8.210 nan 0.000 0.429 24 T N 4.845 119.277 114.554 -0.203 0.000 2.886 24 T HA 0.598 4.948 4.350 0.000 0.000 0.292 24 T C -0.762 174.019 174.700 0.135 0.000 1.012 24 T CA -0.598 61.498 62.100 -0.007 0.000 0.982 24 T CB 1.995 70.894 68.868 0.052 0.000 1.018 24 T HN 0.421 nan 8.240 nan 0.000 0.451 25 V N 0.152 120.205 119.914 0.233 0.000 2.735 25 V HA 1.044 5.164 4.120 0.000 0.000 0.310 25 V C 0.040 176.262 176.094 0.213 0.000 1.061 25 V CA -0.887 61.514 62.300 0.170 0.000 0.913 25 V CB 1.754 33.680 31.823 0.171 0.000 1.005 25 V HN 1.003 nan 8.190 nan 0.000 0.428 26 G N 2.358 111.053 108.800 -0.175 0.000 2.415 26 G HA2 0.682 4.642 3.960 0.000 0.000 0.327 26 G HA3 0.682 4.642 3.960 0.000 0.000 0.327 26 G C -1.845 172.801 174.900 -0.423 0.000 1.182 26 G CA -0.616 44.178 45.100 -0.510 0.000 0.924 26 G HN 0.674 nan 8.290 nan 0.000 0.470 27 Y N 0.746 121.102 120.300 0.093 0.000 2.425 27 Y HA 0.470 5.020 4.550 -0.000 0.000 0.344 27 Y C -0.091 176.087 175.900 0.464 0.000 0.969 27 Y CA -0.723 57.603 58.100 0.378 0.000 1.052 27 Y CB 2.896 41.562 38.460 0.344 0.000 1.215 27 Y HN 0.346 nan 8.280 nan 0.000 0.451 28 V N 4.903 125.199 119.914 0.638 0.000 2.347 28 V HA 0.239 4.359 4.120 0.000 0.000 0.280 28 V C -0.111 176.223 176.094 0.400 0.000 1.021 28 V CA -0.566 61.958 62.300 0.373 0.000 0.847 28 V CB 0.697 32.619 31.823 0.165 0.000 0.990 28 V HN 0.996 nan 8.190 nan 0.000 0.444 29 D N 3.695 124.282 120.400 0.311 0.000 4.072 29 D HA -0.236 4.404 4.640 0.000 0.000 0.146 29 D C 0.499 176.988 176.300 0.315 0.000 0.777 29 D CA 2.028 56.188 54.000 0.268 0.000 1.099 29 D CB -0.362 40.607 40.800 0.283 0.000 0.497 29 D HN 0.705 nan 8.370 nan 0.000 0.483 30 D N 0.499 121.141 120.400 0.402 0.000 2.538 30 D HA 0.203 4.843 4.640 0.000 0.000 0.231 30 D C -0.467 176.345 176.300 0.855 0.000 1.229 30 D CA 0.291 54.595 54.000 0.507 0.000 0.828 30 D CB 0.551 41.492 40.800 0.236 0.000 1.035 30 D HN 0.040 nan 8.370 nan 0.000 0.495 31 T N 1.349 116.372 114.554 0.781 0.000 2.770 31 T HA 0.317 4.667 4.350 0.000 0.000 0.283 31 T C -0.022 174.906 174.700 0.381 0.000 0.988 31 T CA -0.591 61.849 62.100 0.567 0.000 0.957 31 T CB 1.798 70.959 68.868 0.488 0.000 0.930 31 T HN -0.031 nan 8.240 nan 0.000 0.443 32 L N 4.939 126.157 121.223 -0.008 0.000 2.416 32 L HA 0.419 4.759 4.340 0.000 0.000 0.272 32 L C 0.285 177.070 176.870 -0.141 0.000 1.161 32 L CA 0.301 54.852 54.840 -0.481 0.000 0.845 32 L CB -0.050 41.663 42.059 -0.576 0.000 1.119 32 L HN 0.768 nan 8.230 nan 0.000 0.464 33 F N 3.704 123.469 119.950 -0.308 0.000 2.856 33 F HA 0.550 5.077 4.527 -0.000 0.000 0.338 33 F C -0.398 175.273 175.800 -0.215 0.000 1.005 33 F CA -0.346 57.423 58.000 -0.386 0.000 1.155 33 F CB 0.054 38.680 39.000 -0.622 0.000 1.010 33 F HN 0.248 nan 8.300 nan 0.000 0.587 34 V N 1.997 121.486 119.914 -0.708 0.000 3.012 34 V HA 0.745 4.865 4.120 0.000 0.000 0.307 34 V C -1.477 174.496 176.094 -0.201 0.000 1.166 34 V CA -0.789 61.313 62.300 -0.329 0.000 0.974 34 V CB 2.543 34.197 31.823 -0.282 0.000 1.040 34 V HN 0.546 nan 8.190 nan 0.000 0.428 35 R N 3.939 124.436 120.500 -0.006 0.000 2.739 35 R HA 0.810 5.150 4.340 0.000 0.000 0.271 35 R C -2.060 174.347 176.300 0.178 0.000 1.010 35 R CA -0.678 55.445 56.100 0.039 0.000 0.897 35 R CB 1.963 32.245 30.300 -0.031 0.000 1.236 35 R HN 0.605 nan 8.270 nan 0.000 0.466 36 F N 1.164 121.104 119.950 -0.016 0.000 2.604 36 F HA 0.434 4.962 4.527 0.001 0.000 0.316 36 F C -1.884 173.891 175.800 -0.041 0.000 1.136 36 F CA -0.543 57.455 58.000 -0.004 0.000 0.989 36 F CB 2.437 41.459 39.000 0.038 0.000 1.258 36 F HN 0.746 nan 8.300 nan 0.000 0.451 37 D N 2.448 122.420 120.400 -0.714 0.000 2.757 37 D HA 0.224 4.864 4.640 0.000 0.000 0.249 37 D C 0.425 176.270 176.300 -0.759 0.000 1.168 37 D CA -0.039 53.649 54.000 -0.520 0.000 0.870 37 D CB 2.287 42.918 40.800 -0.282 0.000 1.411 37 D HN 0.504 nan 8.370 nan 0.000 0.525 38 S N 2.351 117.815 115.700 -0.393 0.000 2.447 38 S HA -0.123 4.347 4.470 0.000 0.000 0.233 38 S C 0.848 175.369 174.600 -0.132 0.000 1.006 38 S CA 0.721 58.815 58.200 -0.177 0.000 0.957 38 S CB 0.076 63.363 63.200 0.145 0.000 0.773 38 S HN 0.381 nan 8.310 nan 0.000 0.507 39 D N 2.009 122.328 120.400 -0.135 0.000 2.340 39 D HA 0.435 5.075 4.640 0.000 0.000 0.220 39 D C 0.771 177.007 176.300 -0.107 0.000 1.039 39 D CA 0.398 54.344 54.000 -0.089 0.000 0.866 39 D CB 0.112 40.875 40.800 -0.061 0.000 0.913 39 D HN 0.600 nan 8.370 nan 0.000 0.523 40 A N 0.068 122.787 122.820 -0.168 0.000 2.466 40 A HA 0.208 4.528 4.320 0.000 0.000 0.238 40 A C 1.657 179.180 177.584 -0.101 0.000 1.074 40 A CA 0.023 51.972 52.037 -0.147 0.000 0.774 40 A CB 0.343 19.221 19.000 -0.204 0.000 1.015 40 A HN 0.123 nan 8.150 nan 0.000 0.498 41 T N 1.036 115.546 114.554 -0.072 0.000 2.529 41 T HA -0.094 4.256 4.350 0.000 0.000 0.261 41 T C 1.145 175.825 174.700 -0.034 0.000 1.110 41 T CA 2.020 64.092 62.100 -0.046 0.000 1.192 41 T CB -0.233 68.612 68.868 -0.038 0.000 0.864 41 T HN 0.595 nan 8.240 nan 0.000 0.407 42 S N 3.075 118.756 115.700 -0.031 0.000 2.512 42 S HA 0.400 4.870 4.470 0.000 0.000 0.291 42 S C -2.672 171.925 174.600 -0.005 0.000 1.151 42 S CA -1.654 56.541 58.200 -0.008 0.000 1.120 42 S CB 0.147 63.346 63.200 -0.002 0.000 1.029 42 S HN 0.130 nan 8.310 nan 0.000 0.485 43 P HA 0.380 nan 4.420 nan 0.000 0.276 43 P C -0.544 176.869 177.300 0.188 0.000 1.243 43 P CA -0.288 62.787 63.100 -0.043 0.000 0.768 43 P CB 0.495 32.125 31.700 -0.117 0.000 0.856 44 R N 0.660 121.274 120.500 0.189 0.000 2.752 44 R HA 0.508 4.848 4.340 0.000 0.000 0.271 44 R C -0.993 175.577 176.300 0.449 0.000 1.026 44 R CA -1.219 55.118 56.100 0.395 0.000 0.901 44 R CB 0.871 31.296 30.300 0.207 0.000 1.243 44 R HN 0.010 nan 8.270 nan 0.000 0.463 45 K N 1.786 122.455 120.400 0.449 0.000 2.416 45 K HA 0.116 4.436 4.320 0.000 0.000 0.283 45 K C -0.633 176.135 176.600 0.280 0.000 1.037 45 K CA 0.370 56.910 56.287 0.423 0.000 0.995 45 K CB 0.829 33.586 32.500 0.429 0.000 0.938 45 K HN 0.515 nan 8.250 nan 0.000 0.475 46 E N 3.898 124.194 120.200 0.160 0.000 2.227 46 E HA 0.317 4.667 4.350 0.000 0.000 0.268 46 E C -2.345 174.235 176.600 -0.034 0.000 0.907 46 E CA -2.169 54.181 56.400 -0.083 0.000 0.786 46 E CB 1.673 31.321 29.700 -0.088 0.000 1.191 46 E HN 0.317 nan 8.360 nan 0.000 0.411 47 P HA 0.114 nan 4.420 nan 0.000 0.271 47 P C -0.191 177.053 177.300 -0.093 0.000 1.218 47 P CA -0.236 62.843 63.100 -0.034 0.000 0.780 47 P CB 0.992 32.606 31.700 -0.143 0.000 0.901 48 R N 0.506 120.937 120.500 -0.115 0.000 2.541 48 R HA 0.462 4.802 4.340 0.000 0.000 0.332 48 R C -0.062 176.117 176.300 -0.202 0.000 0.951 48 R CA -0.213 55.794 56.100 -0.155 0.000 1.136 48 R CB 0.731 30.931 30.300 -0.166 0.000 1.449 48 R HN 0.568 nan 8.270 nan 0.000 0.531 49 A N 1.458 124.089 122.820 -0.315 0.000 2.427 49 A HA 0.573 4.893 4.320 0.000 0.000 0.298 49 A C -2.123 175.139 177.584 -0.536 0.000 1.036 49 A CA -1.228 50.519 52.037 -0.484 0.000 0.701 49 A CB 1.861 20.368 19.000 -0.821 0.000 1.250 49 A HN -0.197 nan 8.150 nan 0.000 0.412 50 P HA -0.173 nan 4.420 nan 0.000 0.217 50 P C 1.284 178.533 177.300 -0.084 0.000 1.148 50 P CA 1.581 64.596 63.100 -0.141 0.000 0.828 50 P CB -0.151 31.530 31.700 -0.030 0.000 0.783 51 W N -0.974 120.328 121.300 0.004 0.000 2.678 51 W HA 0.098 4.758 4.660 -0.000 0.000 0.256 51 W C 1.342 177.848 176.519 -0.023 0.000 1.280 51 W CA -0.250 57.086 57.345 -0.015 0.000 1.345 51 W CB -1.322 28.113 29.460 -0.042 0.000 1.118 51 W HN -0.143 nan 8.180 nan 0.000 0.629 52 I N 1.879 122.298 120.570 -0.251 0.000 3.059 52 I HA -0.076 4.094 4.170 0.000 0.000 0.270 52 I C 2.139 178.353 176.117 0.162 0.000 1.238 52 I CA 1.089 62.313 61.300 -0.127 0.000 1.478 52 I CB -0.303 37.536 38.000 -0.269 0.000 1.097 52 I HN -0.114 nan 8.210 nan 0.000 0.455 53 E N -0.245 120.044 120.200 0.149 0.000 2.265 53 E HA -0.275 4.075 4.350 0.000 0.000 0.196 53 E C 1.872 178.600 176.600 0.214 0.000 0.996 53 E CA 0.631 57.162 56.400 0.218 0.000 0.832 53 E CB -0.139 29.599 29.700 0.064 0.000 0.756 53 E HN 0.585 nan 8.360 nan 0.000 0.491 54 Q N 0.934 120.822 119.800 0.146 0.000 2.226 54 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 54 Q C 0.094 176.147 176.000 0.088 0.000 0.975 54 Q CA 0.578 56.448 55.803 0.113 0.000 0.866 54 Q CB 0.311 29.112 28.738 0.105 0.000 0.915 54 Q HN 0.126 nan 8.270 nan 0.000 0.440 55 E N 0.638 120.855 120.200 0.027 0.000 2.414 55 E HA 0.053 4.403 4.350 0.000 0.000 0.263 55 E C 0.060 176.706 176.600 0.076 0.000 1.000 55 E CA 0.376 56.677 56.400 -0.166 0.000 0.914 55 E CB 0.568 29.725 29.700 -0.905 0.000 0.948 55 E HN 0.332 nan 8.360 nan 0.000 0.444 56 G N 3.113 111.955 108.800 0.069 0.000 2.683 56 G HA2 0.098 4.058 3.960 0.000 0.000 0.260 56 G HA3 0.098 4.058 3.960 0.000 0.000 0.260 56 G C -1.320 173.762 174.900 0.303 0.000 1.238 56 G CA -0.789 44.417 45.100 0.176 0.000 0.934 56 G HN 0.338 nan 8.290 nan 0.000 0.534 57 P HA -0.048 nan 4.420 nan 0.000 0.218 57 P C 1.084 178.538 177.300 0.256 0.000 1.149 57 P CA 1.059 64.342 63.100 0.305 0.000 0.817 57 P CB 0.344 32.158 31.700 0.191 0.000 0.785 58 E N -1.043 119.269 120.200 0.186 0.000 2.110 58 E HA -0.193 4.157 4.350 0.000 0.000 0.193 58 E C 2.052 178.734 176.600 0.136 0.000 0.988 58 E CA 0.927 57.411 56.400 0.139 0.000 0.804 58 E CB -0.958 28.807 29.700 0.108 0.000 0.745 58 E HN 0.301 nan 8.360 nan 0.000 0.458 59 Y N -0.669 119.628 120.300 -0.005 0.000 2.089 59 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 59 Y C 1.627 177.450 175.900 -0.129 0.000 1.139 59 Y CA 1.842 59.860 58.100 -0.136 0.000 1.123 59 Y CB -0.438 37.827 38.460 -0.325 0.000 0.980 59 Y HN 0.085 nan 8.280 nan 0.000 0.493 60 W N 0.806 122.234 121.300 0.213 0.000 2.363 60 W HA -0.153 4.507 4.660 0.000 0.000 0.296 60 W C 2.077 178.603 176.519 0.012 0.000 1.212 60 W CA 1.008 58.414 57.345 0.103 0.000 1.260 60 W CB -0.323 29.242 29.460 0.174 0.000 1.131 60 W HN 0.110 nan 8.180 nan 0.000 0.530 61 D N -0.330 120.205 120.400 0.225 0.000 2.097 61 D HA -0.160 4.480 4.640 0.000 0.000 0.197 61 D C 2.027 178.346 176.300 0.032 0.000 0.984 61 D CA 1.274 55.346 54.000 0.121 0.000 0.826 61 D CB -0.596 40.268 40.800 0.106 0.000 0.973 61 D HN 0.104 nan 8.370 nan 0.000 0.460 62 R N 0.723 121.212 120.500 -0.017 0.000 2.075 62 R HA -0.116 4.224 4.340 0.000 0.000 0.232 62 R C 1.840 178.059 176.300 -0.136 0.000 1.126 62 R CA 1.033 57.090 56.100 -0.072 0.000 0.963 62 R CB 0.128 30.384 30.300 -0.073 0.000 0.858 62 R HN 0.017 nan 8.270 nan 0.000 0.435 63 E N -0.032 120.035 120.200 -0.222 0.000 2.058 63 E HA -0.162 4.188 4.350 0.000 0.000 0.194 63 E C 1.939 178.448 176.600 -0.152 0.000 0.997 63 E CA 1.894 58.145 56.400 -0.248 0.000 0.801 63 E CB -0.383 29.089 29.700 -0.380 0.000 0.746 63 E HN 0.379 nan 8.360 nan 0.000 0.450 64 T N 1.127 115.651 114.554 -0.050 0.000 2.746 64 T HA -0.190 4.160 4.350 0.000 0.000 0.267 64 T C 1.926 176.537 174.700 -0.148 0.000 1.039 64 T CA 1.657 63.727 62.100 -0.050 0.000 1.142 64 T CB -0.166 68.761 68.868 0.098 0.000 0.866 64 T HN 0.086 nan 8.240 nan 0.000 0.444 65 Q N 0.894 120.637 119.800 -0.094 0.000 2.084 65 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 65 Q C 2.042 177.951 176.000 -0.153 0.000 0.978 65 Q CA 1.459 57.205 55.803 -0.095 0.000 0.844 65 Q CB -0.630 28.075 28.738 -0.055 0.000 0.898 65 Q HN 0.585 nan 8.270 nan 0.000 0.426 66 I N -0.232 120.235 120.570 -0.171 0.000 2.163 66 I HA -0.314 3.856 4.170 0.000 0.000 0.243 66 I C 2.267 178.215 176.117 -0.282 0.000 1.085 66 I CA 1.402 62.591 61.300 -0.184 0.000 1.347 66 I CB -0.395 37.512 38.000 -0.155 0.000 1.044 66 I HN 0.138 nan 8.210 nan 0.000 0.408 67 S N 0.319 115.761 115.700 -0.430 0.000 2.368 67 S HA -0.171 4.299 4.470 0.000 0.000 0.225 67 S C 1.974 176.180 174.600 -0.656 0.000 1.030 67 S CA 1.275 59.029 58.200 -0.744 0.000 0.999 67 S CB -0.149 62.087 63.200 -1.607 0.000 0.844 67 S HN 0.361 nan 8.310 nan 0.000 0.459 68 K N 0.441 120.584 120.400 -0.427 0.000 2.097 68 K HA -0.031 4.289 4.320 0.000 0.000 0.205 68 K C 2.230 178.740 176.600 -0.149 0.000 1.050 68 K CA 1.486 57.691 56.287 -0.137 0.000 0.938 68 K CB -0.368 32.116 32.500 -0.027 0.000 0.718 68 K HN 0.305 nan 8.250 nan 0.000 0.442 69 T N 1.075 115.520 114.554 -0.181 0.000 2.777 69 T HA -0.105 4.245 4.350 0.000 0.000 0.266 69 T C 1.478 176.049 174.700 -0.215 0.000 1.040 69 T CA 1.387 63.394 62.100 -0.155 0.000 1.141 69 T CB -0.353 68.439 68.868 -0.127 0.000 0.868 69 T HN 0.334 nan 8.240 nan 0.000 0.444 70 N N 0.606 119.091 118.700 -0.358 0.000 2.149 70 N HA -0.121 4.619 4.740 0.000 0.000 0.188 70 N C 1.867 176.992 175.510 -0.642 0.000 1.019 70 N CA 1.529 54.246 53.050 -0.555 0.000 0.857 70 N CB -0.231 37.579 38.487 -1.129 0.000 0.997 70 N HN 0.333 nan 8.380 nan 0.000 0.426 71 T N 0.572 114.778 114.554 -0.579 0.000 2.699 71 T HA -0.258 4.092 4.350 0.000 0.000 0.268 71 T C 1.805 176.453 174.700 -0.087 0.000 1.036 71 T CA 1.225 63.184 62.100 -0.235 0.000 1.147 71 T CB -0.279 68.592 68.868 0.006 0.000 0.862 71 T HN 0.363 nan 8.240 nan 0.000 0.446 72 Q N 0.301 120.045 119.800 -0.094 0.000 2.083 72 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 72 Q C 2.336 178.297 176.000 -0.065 0.000 0.969 72 Q CA 1.484 57.254 55.803 -0.056 0.000 0.838 72 Q CB -0.241 28.462 28.738 -0.058 0.000 0.900 72 Q HN 0.447 nan 8.270 nan 0.000 0.436 73 T N -0.064 114.432 114.554 -0.097 0.000 2.684 73 T HA -0.184 4.166 4.350 0.000 0.000 0.267 73 T C 1.183 175.772 174.700 -0.186 0.000 1.036 73 T CA 1.618 63.633 62.100 -0.143 0.000 1.148 73 T CB -0.396 68.379 68.868 -0.155 0.000 0.863 73 T HN 0.409 nan 8.240 nan 0.000 0.436 74 Y N 0.567 120.811 120.300 -0.093 0.000 2.544 74 Y HA 0.190 4.741 4.550 0.001 0.000 0.286 74 Y C 2.544 178.464 175.900 0.033 0.000 1.141 74 Y CA 0.158 58.271 58.100 0.021 0.000 1.299 74 Y CB -0.076 38.452 38.460 0.113 0.000 1.030 74 Y HN 0.019 nan 8.280 nan 0.000 0.543 75 R N 0.762 121.322 120.500 0.099 0.000 2.092 75 R HA -0.171 4.169 4.340 0.000 0.000 0.231 75 R C 2.085 178.384 176.300 -0.002 0.000 1.119 75 R CA 1.514 57.650 56.100 0.059 0.000 0.970 75 R CB -0.091 30.231 30.300 0.038 0.000 0.864 75 R HN 0.376 nan 8.270 nan 0.000 0.440 76 E N 0.237 120.407 120.200 -0.051 0.000 2.072 76 E HA -0.173 4.177 4.350 0.000 0.000 0.191 76 E C 1.452 177.965 176.600 -0.145 0.000 0.985 76 E CA 1.345 57.687 56.400 -0.097 0.000 0.801 76 E CB -0.023 29.610 29.700 -0.111 0.000 0.750 76 E HN 0.489 nan 8.360 nan 0.000 0.452 77 N N 0.258 118.861 118.700 -0.162 0.000 2.043 77 N HA -0.196 4.544 4.740 0.000 0.000 0.193 77 N C 2.079 177.477 175.510 -0.187 0.000 1.037 77 N CA 1.148 54.071 53.050 -0.211 0.000 0.851 77 N CB -0.127 38.234 38.487 -0.210 0.000 1.027 77 N HN 0.100 nan 8.380 nan 0.000 0.422 78 L N 0.739 121.936 121.223 -0.044 0.000 2.042 78 L HA -0.162 4.178 4.340 0.000 0.000 0.210 78 L C 2.651 179.474 176.870 -0.079 0.000 1.076 78 L CA 1.016 55.860 54.840 0.008 0.000 0.749 78 L CB -0.279 41.853 42.059 0.122 0.000 0.893 78 L HN 0.180 nan 8.230 nan 0.000 0.432 79 R N -0.395 120.050 120.500 -0.092 0.000 2.075 79 R HA -0.088 4.252 4.340 0.000 0.000 0.232 79 R C 2.280 178.453 176.300 -0.212 0.000 1.126 79 R CA 1.785 57.817 56.100 -0.113 0.000 0.963 79 R CB -0.972 29.279 30.300 -0.083 0.000 0.858 79 R HN 0.345 nan 8.270 nan 0.000 0.435 80 T N 1.045 115.408 114.554 -0.319 0.000 2.788 80 T HA -0.093 4.257 4.350 0.000 0.000 0.268 80 T C 1.857 176.084 174.700 -0.789 0.000 1.044 80 T CA 1.380 63.139 62.100 -0.570 0.000 1.139 80 T CB -0.201 68.288 68.868 -0.632 0.000 0.867 80 T HN 0.340 nan 8.240 nan 0.000 0.454 81 A N 1.398 123.861 122.820 -0.596 0.000 1.902 81 A HA 0.004 4.324 4.320 0.000 0.000 0.217 81 A C 2.312 179.750 177.584 -0.243 0.000 1.181 81 A CA 1.120 52.830 52.037 -0.546 0.000 0.623 81 A CB -0.865 17.641 19.000 -0.823 0.000 0.818 81 A HN 0.460 nan 8.150 nan 0.000 0.443 82 L N -1.028 120.079 121.223 -0.193 0.000 2.012 82 L HA -0.248 4.092 4.340 0.000 0.000 0.210 82 L C 2.929 179.792 176.870 -0.012 0.000 1.073 82 L CA 1.870 56.664 54.840 -0.076 0.000 0.748 82 L CB -0.540 41.474 42.059 -0.076 0.000 0.891 82 L HN 0.405 nan 8.230 nan 0.000 0.431 83 R N -1.341 119.120 120.500 -0.066 0.000 2.092 83 R HA -0.165 4.175 4.340 0.000 0.000 0.231 83 R C 2.237 178.594 176.300 0.095 0.000 1.119 83 R CA 1.098 57.200 56.100 0.002 0.000 0.970 83 R CB -0.339 29.948 30.300 -0.023 0.000 0.864 83 R HN 0.268 nan 8.270 nan 0.000 0.440 84 Y N -0.865 119.326 120.300 -0.182 0.000 2.403 84 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 84 Y C 1.140 176.783 175.900 -0.429 0.000 1.143 84 Y CA 0.579 58.478 58.100 -0.335 0.000 1.257 84 Y CB -0.158 38.021 38.460 -0.468 0.000 0.984 84 Y HN 0.091 nan 8.280 nan 0.000 0.550 85 Y N -0.888 119.471 120.300 0.099 0.000 2.500 85 Y HA 0.181 4.731 4.550 0.001 0.000 0.246 85 Y C 0.211 176.146 175.900 0.058 0.000 1.146 85 Y CA -0.683 57.463 58.100 0.077 0.000 1.230 85 Y CB -0.030 38.491 38.460 0.102 0.000 1.214 85 Y HN -0.044 nan 8.280 nan 0.000 0.526 86 N N 1.374 120.165 118.700 0.153 0.000 2.727 86 N HA -0.208 4.532 4.740 0.000 0.000 0.251 86 N C -0.829 174.747 175.510 0.111 0.000 1.040 86 N CA 0.694 53.806 53.050 0.103 0.000 0.712 86 N CB -1.648 36.888 38.487 0.082 0.000 0.912 86 N HN 0.523 nan 8.380 nan 0.000 0.545 87 Q N -0.345 119.519 119.800 0.108 0.000 2.248 87 Q HA 0.583 4.923 4.340 0.000 0.000 0.263 87 Q C 0.434 176.482 176.000 0.080 0.000 1.007 87 Q CA -0.808 55.057 55.803 0.103 0.000 0.877 87 Q CB 1.448 30.237 28.738 0.084 0.000 1.315 87 Q HN 0.386 nan 8.270 nan 0.000 0.454 88 S N 0.147 115.909 115.700 0.103 0.000 2.603 88 S HA 0.088 4.558 4.470 0.000 0.000 0.268 88 S C 0.295 174.952 174.600 0.096 0.000 1.317 88 S CA -0.477 57.775 58.200 0.085 0.000 1.012 88 S CB 0.742 63.989 63.200 0.079 0.000 0.926 88 S HN 0.653 nan 8.310 nan 0.000 0.539 89 E N 1.081 121.322 120.200 0.069 0.000 2.494 89 E HA 0.149 4.499 4.350 0.000 0.000 0.193 89 E C 1.339 177.986 176.600 0.078 0.000 1.074 89 E CA 0.422 56.862 56.400 0.067 0.000 0.867 89 E CB -0.106 29.619 29.700 0.041 0.000 0.924 89 E HN 0.756 nan 8.360 nan 0.000 0.502 90 A N 1.001 123.871 122.820 0.084 0.000 2.252 90 A HA 0.257 4.577 4.320 0.000 0.000 0.213 90 A C 1.292 178.920 177.584 0.074 0.000 1.188 90 A CA 0.173 52.250 52.037 0.067 0.000 0.863 90 A CB 0.342 19.371 19.000 0.048 0.000 0.893 90 A HN 0.217 nan 8.150 nan 0.000 0.495 91 G N -0.010 108.866 108.800 0.126 0.000 2.444 91 G HA2 0.444 4.404 3.960 0.000 0.000 0.268 91 G HA3 0.444 4.404 3.960 0.000 0.000 0.268 91 G C -0.305 174.632 174.900 0.062 0.000 1.203 91 G CA -0.086 45.059 45.100 0.075 0.000 0.835 91 G HN 0.137 nan 8.290 nan 0.000 0.543 92 S N 1.347 116.973 115.700 -0.124 0.000 2.489 92 S HA 0.395 4.865 4.470 0.000 0.000 0.277 92 S C -0.339 174.067 174.600 -0.324 0.000 1.230 92 S CA -0.424 57.716 58.200 -0.099 0.000 1.053 92 S CB 0.383 63.538 63.200 -0.074 0.000 0.955 92 S HN 0.583 nan 8.310 nan 0.000 0.488 93 H N 1.403 120.482 119.070 0.014 0.000 2.865 93 H HA 0.526 5.082 4.556 0.000 0.000 0.372 93 H C -0.973 174.355 175.328 0.001 0.000 1.173 93 H CA -0.662 55.364 56.048 -0.036 0.000 1.147 93 H CB 1.591 31.374 29.762 0.036 0.000 1.805 93 H HN 0.347 nan 8.280 nan 0.000 0.553 94 I N 2.182 122.774 120.570 0.037 0.000 2.474 94 I HA 0.288 4.458 4.170 0.000 0.000 0.294 94 I C -0.116 176.103 176.117 0.170 0.000 1.005 94 I CA -0.201 61.150 61.300 0.084 0.000 1.113 94 I CB 1.799 39.813 38.000 0.024 0.000 1.289 94 I HN 0.295 nan 8.210 nan 0.000 0.436 95 I N 5.158 125.898 120.570 0.283 0.000 2.465 95 I HA 0.438 4.608 4.170 0.000 0.000 0.291 95 I C -0.622 175.696 176.117 0.335 0.000 1.014 95 I CA -0.594 60.937 61.300 0.385 0.000 1.093 95 I CB 1.704 40.003 38.000 0.499 0.000 1.267 95 I HN 0.520 nan 8.210 nan 0.000 0.431 96 Q N 5.361 125.358 119.800 0.329 0.000 2.345 96 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 96 Q C -0.838 175.322 176.000 0.267 0.000 1.054 96 Q CA -0.916 55.047 55.803 0.267 0.000 0.835 96 Q CB 3.301 32.162 28.738 0.206 0.000 1.339 96 Q HN 0.435 nan 8.270 nan 0.000 0.447 97 R N 2.804 123.410 120.500 0.177 0.000 2.538 97 R HA 0.484 4.824 4.340 0.000 0.000 0.292 97 R C -1.526 174.753 176.300 -0.035 0.000 1.008 97 R CA -0.453 55.607 56.100 -0.066 0.000 0.896 97 R CB 1.195 31.354 30.300 -0.234 0.000 1.187 97 R HN 0.750 nan 8.270 nan 0.000 0.440 98 M N 3.760 123.335 119.600 -0.041 0.000 2.181 98 M HA 0.451 4.931 4.480 0.000 0.000 0.323 98 M C -1.530 174.749 176.300 -0.035 0.000 1.004 98 M CA -1.038 54.190 55.300 -0.120 0.000 0.941 98 M CB 1.626 34.190 32.600 -0.060 0.000 1.579 98 M HN 0.571 nan 8.290 nan 0.000 0.427 99 Y N 0.609 120.771 120.300 -0.231 0.000 2.534 99 Y HA 0.980 5.531 4.550 0.001 0.000 0.345 99 Y C -0.590 175.338 175.900 0.047 0.000 1.031 99 Y CA -0.338 57.738 58.100 -0.039 0.000 1.022 99 Y CB 1.802 40.239 38.460 -0.039 0.000 1.292 99 Y HN 1.098 nan 8.280 nan 0.000 0.459 100 G N 0.181 109.096 108.800 0.192 0.000 2.336 100 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 100 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 100 G C -1.606 173.485 174.900 0.318 0.000 1.269 100 G CA -0.406 44.790 45.100 0.160 0.000 0.873 100 G HN 1.545 nan 8.290 nan 0.000 0.494 101 c N -1.067 117.668 118.600 0.224 0.000 2.994 101 c HA 0.897 5.467 4.570 0.000 0.000 0.304 101 c C -1.457 172.747 174.090 0.190 0.000 1.273 101 c CA -1.214 55.243 56.329 0.213 0.000 1.537 101 c CB 1.765 44.329 42.510 0.090 0.000 2.001 101 c HN 0.681 nan 8.230 nan 0.000 0.471 102 D N 1.280 121.789 120.400 0.182 0.000 2.375 102 D HA 0.617 5.257 4.640 0.000 0.000 0.247 102 D C -0.125 176.216 176.300 0.068 0.000 1.061 102 D CA -0.032 54.048 54.000 0.134 0.000 0.834 102 D CB 2.109 43.008 40.800 0.166 0.000 1.247 102 D HN 0.860 nan 8.370 nan 0.000 0.489 103 V N -0.814 119.137 119.914 0.060 0.000 2.815 103 V HA 0.977 5.097 4.120 0.000 0.000 0.314 103 V C 0.578 176.687 176.094 0.025 0.000 1.064 103 V CA -0.732 61.590 62.300 0.037 0.000 0.952 103 V CB 1.610 33.457 31.823 0.040 0.000 1.020 103 V HN 0.465 nan 8.190 nan 0.000 0.439 104 G N 1.372 110.177 108.800 0.009 0.000 2.537 104 G HA2 0.578 4.538 3.960 0.000 0.000 0.297 104 G HA3 0.578 4.538 3.960 0.000 0.000 0.297 104 G C -1.831 173.074 174.900 0.008 0.000 1.310 104 G CA -1.279 43.818 45.100 -0.005 0.000 1.027 104 G HN 0.612 nan 8.290 nan 0.000 0.505 105 P HA -0.096 nan 4.420 nan 0.000 0.216 105 P C 1.180 178.487 177.300 0.012 0.000 1.150 105 P CA 1.609 64.714 63.100 0.008 0.000 0.843 105 P CB 0.138 31.834 31.700 -0.007 0.000 0.787 106 D N -2.047 118.353 120.400 0.001 0.000 2.355 106 D HA 0.050 4.690 4.640 0.000 0.000 0.218 106 D C 1.369 177.663 176.300 -0.009 0.000 1.004 106 D CA 0.885 54.881 54.000 -0.006 0.000 0.880 106 D CB -0.953 39.841 40.800 -0.011 0.000 0.911 106 D HN 0.246 nan 8.370 nan 0.000 0.528 107 G N 0.791 109.591 108.800 -0.001 0.000 2.132 107 G HA2 -0.303 3.657 3.960 0.000 0.000 0.234 107 G HA3 -0.303 3.657 3.960 0.000 0.000 0.234 107 G C 0.164 175.052 174.900 -0.020 0.000 0.989 107 G CA 0.068 45.161 45.100 -0.010 0.000 0.676 107 G HN 0.656 nan 8.290 nan 0.000 0.522 108 R N -0.020 120.470 120.500 -0.016 0.000 2.459 108 R HA 0.589 4.929 4.340 0.000 0.000 0.281 108 R C 0.395 176.684 176.300 -0.019 0.000 1.050 108 R CA -0.821 55.267 56.100 -0.021 0.000 1.055 108 R CB 0.543 30.831 30.300 -0.020 0.000 1.045 108 R HN 0.451 nan 8.270 nan 0.000 0.495 109 L N 4.684 125.891 121.223 -0.027 0.000 2.500 109 L HA 0.008 4.348 4.340 0.000 0.000 0.272 109 L C 0.358 177.213 176.870 -0.024 0.000 1.149 109 L CA 0.093 54.918 54.840 -0.025 0.000 0.897 109 L CB 0.583 42.620 42.059 -0.038 0.000 1.178 109 L HN 0.785 nan 8.230 nan 0.000 0.473 110 L N 4.920 126.135 121.223 -0.013 0.000 2.022 110 L HA 0.220 4.560 4.340 0.000 0.000 0.204 110 L C 1.045 177.888 176.870 -0.046 0.000 1.076 110 L CA 1.368 56.197 54.840 -0.018 0.000 0.749 110 L CB -0.541 41.520 42.059 0.004 0.000 0.903 110 L HN 0.901 nan 8.230 nan 0.000 0.439 111 R N -2.105 118.359 120.500 -0.060 0.000 2.710 111 R HA 0.627 4.967 4.340 0.000 0.000 0.270 111 R C -0.737 175.430 176.300 -0.221 0.000 1.021 111 R CA -0.523 55.475 56.100 -0.169 0.000 0.889 111 R CB 0.876 31.023 30.300 -0.255 0.000 1.243 111 R HN 0.004 nan 8.270 nan 0.000 0.464 112 G N 0.661 109.282 108.800 -0.300 0.000 2.454 112 G HA2 0.655 4.615 3.960 0.000 0.000 0.329 112 G HA3 0.655 4.615 3.960 0.000 0.000 0.329 112 G C -1.710 172.966 174.900 -0.374 0.000 1.177 112 G CA -0.708 44.280 45.100 -0.188 0.000 0.951 112 G HN 0.384 nan 8.290 nan 0.000 0.485 113 Y N -0.351 120.009 120.300 0.099 0.000 2.512 113 Y HA 0.581 5.131 4.550 0.000 0.000 0.348 113 Y C -0.630 175.375 175.900 0.174 0.000 0.990 113 Y CA -1.065 57.100 58.100 0.108 0.000 1.033 113 Y CB 3.144 41.654 38.460 0.084 0.000 1.259 113 Y HN 0.425 nan 8.280 nan 0.000 0.461 114 D N 2.138 122.736 120.400 0.329 0.000 2.318 114 D HA 0.166 4.806 4.640 0.000 0.000 0.233 114 D C -1.463 175.065 176.300 0.380 0.000 1.348 114 D CA -0.320 53.875 54.000 0.326 0.000 0.983 114 D CB 0.813 41.813 40.800 0.334 0.000 1.416 114 D HN 0.670 nan 8.370 nan 0.000 0.558 115 Q N 1.918 121.867 119.800 0.248 0.000 2.342 115 Q HA 0.470 4.810 4.340 0.000 0.000 0.267 115 Q C -1.113 174.984 176.000 0.163 0.000 1.038 115 Q CA -0.860 55.125 55.803 0.303 0.000 0.832 115 Q CB 2.560 31.457 28.738 0.264 0.000 1.323 115 Q HN 0.365 nan 8.270 nan 0.000 0.448 116 Y N -0.027 120.506 120.300 0.388 0.000 2.446 116 Y HA 0.678 5.229 4.550 0.001 0.000 0.345 116 Y C -0.269 175.854 175.900 0.373 0.000 0.984 116 Y CA -0.786 57.552 58.100 0.396 0.000 1.058 116 Y CB 2.174 40.907 38.460 0.456 0.000 1.220 116 Y HN 0.643 nan 8.280 nan 0.000 0.455 117 A N 2.485 125.589 122.820 0.474 0.000 2.386 117 A HA 0.667 4.987 4.320 0.000 0.000 0.311 117 A C -2.328 175.499 177.584 0.404 0.000 1.068 117 A CA -0.693 51.582 52.037 0.397 0.000 0.743 117 A CB 0.925 20.086 19.000 0.269 0.000 1.258 117 A HN 0.662 nan 8.150 nan 0.000 0.429 118 Y N 1.588 122.024 120.300 0.225 0.000 2.328 118 Y HA 0.407 4.957 4.550 0.001 0.000 0.336 118 Y C -0.053 175.908 175.900 0.102 0.000 0.960 118 Y CA -0.799 57.378 58.100 0.128 0.000 1.134 118 Y CB 1.026 39.520 38.460 0.057 0.000 1.166 118 Y HN 0.893 nan 8.280 nan 0.000 0.464 119 D N 4.543 124.711 120.400 -0.388 0.000 2.792 119 D HA -0.212 4.428 4.640 0.000 0.000 0.231 119 D C 1.197 177.434 176.300 -0.105 0.000 1.160 119 D CA 1.921 55.731 54.000 -0.316 0.000 0.697 119 D CB -1.149 39.363 40.800 -0.480 0.000 1.070 119 D HN 1.253 nan 8.370 nan 0.000 0.426 120 G N -0.914 107.883 108.800 -0.005 0.000 2.176 120 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 120 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 120 G C 0.317 175.262 174.900 0.075 0.000 0.979 120 G CA 0.618 45.740 45.100 0.037 0.000 0.641 120 G HN 0.455 nan 8.290 nan 0.000 0.530 121 K N 0.898 121.360 120.400 0.103 0.000 2.164 121 K HA 0.381 4.701 4.320 0.000 0.000 0.258 121 K C -0.594 176.144 176.600 0.230 0.000 0.951 121 K CA -0.978 55.395 56.287 0.143 0.000 0.844 121 K CB 0.940 33.517 32.500 0.128 0.000 1.099 121 K HN 0.069 nan 8.250 nan 0.000 0.435 122 D N 1.736 122.265 120.400 0.215 0.000 2.583 122 D HA -0.140 4.500 4.640 0.000 0.000 0.232 122 D C 0.132 176.635 176.300 0.338 0.000 1.128 122 D CA 0.874 55.030 54.000 0.260 0.000 0.859 122 D CB 0.363 41.280 40.800 0.195 0.000 1.169 122 D HN 0.477 nan 8.370 nan 0.000 0.481 123 Y N 2.695 123.150 120.300 0.258 0.000 2.687 123 Y HA 0.381 4.931 4.550 -0.000 0.000 0.246 123 Y C 0.271 176.274 175.900 0.172 0.000 1.061 123 Y CA 0.028 58.266 58.100 0.230 0.000 1.400 123 Y CB 0.525 39.142 38.460 0.262 0.000 1.325 123 Y HN 0.415 nan 8.280 nan 0.000 0.498 124 I N 0.917 121.694 120.570 0.345 0.000 2.686 124 I HA 0.682 4.852 4.170 0.000 0.000 0.295 124 I C -1.680 174.765 176.117 0.547 0.000 1.114 124 I CA -0.973 60.480 61.300 0.255 0.000 1.038 124 I CB 1.973 39.958 38.000 -0.024 0.000 1.238 124 I HN 0.233 nan 8.210 nan 0.000 0.420 125 A N 6.469 129.610 122.820 0.535 0.000 2.449 125 A HA 0.650 4.970 4.320 0.000 0.000 0.302 125 A C -1.603 176.292 177.584 0.519 0.000 1.048 125 A CA -0.560 51.800 52.037 0.538 0.000 0.708 125 A CB 1.597 20.801 19.000 0.339 0.000 1.274 125 A HN 0.667 nan 8.150 nan 0.000 0.410 126 L N 2.345 123.768 121.223 0.334 0.000 2.360 126 L HA 0.259 4.599 4.340 0.000 0.000 0.276 126 L C 0.055 176.844 176.870 -0.135 0.000 1.121 126 L CA -0.044 54.659 54.840 -0.229 0.000 0.845 126 L CB 0.017 41.863 42.059 -0.356 0.000 1.143 126 L HN 0.692 nan 8.230 nan 0.000 0.452 127 N N 3.404 121.980 118.700 -0.206 0.000 2.415 127 N HA -0.042 4.698 4.740 0.000 0.000 0.248 127 N C 0.719 176.135 175.510 -0.156 0.000 1.271 127 N CA -0.003 52.971 53.050 -0.126 0.000 0.913 127 N CB 0.569 38.992 38.487 -0.106 0.000 1.129 127 N HN 0.706 nan 8.380 nan 0.000 0.444 128 E N 0.188 120.314 120.200 -0.123 0.000 2.265 128 E HA -0.208 4.142 4.350 0.000 0.000 0.196 128 E C 0.497 177.019 176.600 -0.130 0.000 0.996 128 E CA 0.972 57.285 56.400 -0.145 0.000 0.832 128 E CB 0.124 29.754 29.700 -0.117 0.000 0.756 128 E HN 0.552 nan 8.360 nan 0.000 0.491 129 D N 0.220 120.552 120.400 -0.114 0.000 2.350 129 D HA -0.197 4.443 4.640 0.000 0.000 0.216 129 D C 0.946 177.175 176.300 -0.120 0.000 0.968 129 D CA 0.465 54.404 54.000 -0.100 0.000 0.894 129 D CB -0.393 40.359 40.800 -0.081 0.000 0.909 129 D HN 0.340 nan 8.370 nan 0.000 0.520 130 L N -0.714 120.409 121.223 -0.167 0.000 3.717 130 L HA -0.233 4.107 4.340 0.000 0.000 0.414 130 L C 0.381 177.137 176.870 -0.189 0.000 1.228 130 L CA 0.519 55.246 54.840 -0.189 0.000 0.918 130 L CB -2.544 39.443 42.059 -0.121 0.000 1.865 130 L HN 0.071 nan 8.230 nan 0.000 0.922 131 S N -2.736 112.834 115.700 -0.217 0.000 2.612 131 S HA 0.174 4.644 4.470 0.000 0.000 0.278 131 S C 0.442 174.938 174.600 -0.174 0.000 1.082 131 S CA 0.328 58.439 58.200 -0.149 0.000 1.185 131 S CB 1.098 64.251 63.200 -0.078 0.000 1.077 131 S HN 0.615 nan 8.310 nan 0.000 0.585 132 S N -0.042 115.498 115.700 -0.267 0.000 2.667 132 S HA 0.821 5.291 4.470 0.000 0.000 0.292 132 S C -1.845 172.534 174.600 -0.369 0.000 1.126 132 S CA -0.890 57.198 58.200 -0.188 0.000 0.881 132 S CB 1.226 64.405 63.200 -0.036 0.000 1.132 132 S HN 0.363 nan 8.310 nan 0.000 0.492 133 W N 0.129 121.480 121.300 0.086 0.000 2.761 133 W HA 0.586 5.245 4.660 -0.002 0.000 0.340 133 W C -0.614 175.940 176.519 0.060 0.000 1.072 133 W CA -0.559 56.850 57.345 0.106 0.000 1.215 133 W CB 2.100 31.647 29.460 0.144 0.000 1.420 133 W HN 0.561 nan 8.180 nan 0.000 0.519 134 T N 2.663 117.401 114.554 0.307 0.000 2.770 134 T HA 0.598 4.948 4.350 0.000 0.000 0.297 134 T C -0.086 174.701 174.700 0.146 0.000 0.997 134 T CA -0.430 61.777 62.100 0.178 0.000 0.949 134 T CB 0.559 69.508 68.868 0.134 0.000 0.941 134 T HN 0.487 nan 8.240 nan 0.000 0.457 135 A N 2.311 125.160 122.820 0.049 0.000 2.331 135 A HA 0.718 5.038 4.320 0.000 0.000 0.283 135 A C 1.321 178.878 177.584 -0.045 0.000 1.142 135 A CA -0.569 51.424 52.037 -0.072 0.000 0.812 135 A CB 0.397 19.296 19.000 -0.168 0.000 1.074 135 A HN 0.946 nan 8.150 nan 0.000 0.497 136 A N 1.916 124.704 122.820 -0.053 0.000 2.169 136 A HA 0.388 4.708 4.320 0.000 0.000 0.212 136 A C 0.454 178.040 177.584 0.003 0.000 1.153 136 A CA 1.382 53.427 52.037 0.014 0.000 0.756 136 A CB -0.360 18.687 19.000 0.078 0.000 0.813 136 A HN 0.959 nan 8.150 nan 0.000 0.471 137 D N -4.874 115.490 120.400 -0.060 0.000 2.779 137 D HA 0.218 4.858 4.640 0.000 0.000 0.331 137 D C 0.630 176.852 176.300 -0.129 0.000 1.331 137 D CA 0.263 54.239 54.000 -0.041 0.000 0.866 137 D CB -0.174 40.664 40.800 0.062 0.000 1.409 137 D HN -0.046 nan 8.370 nan 0.000 0.486 138 T N -3.128 111.358 114.554 -0.113 0.000 2.904 138 T HA 0.050 4.400 4.350 0.000 0.000 0.267 138 T C 1.901 176.425 174.700 -0.293 0.000 1.059 138 T CA 1.399 63.394 62.100 -0.175 0.000 1.137 138 T CB -0.655 68.133 68.868 -0.134 0.000 0.879 138 T HN 0.577 nan 8.240 nan 0.000 0.467 139 A N 1.946 124.571 122.820 -0.324 0.000 1.902 139 A HA 0.344 4.664 4.320 0.000 0.000 0.217 139 A C 2.783 180.078 177.584 -0.481 0.000 1.181 139 A CA 1.797 53.534 52.037 -0.499 0.000 0.623 139 A CB -1.372 17.186 19.000 -0.736 0.000 0.818 139 A HN 0.787 nan 8.150 nan 0.000 0.443 140 A N -1.083 121.387 122.820 -0.583 0.000 2.066 140 A HA -0.101 4.219 4.320 0.000 0.000 0.218 140 A C 2.012 179.244 177.584 -0.588 0.000 1.157 140 A CA 1.307 52.760 52.037 -0.973 0.000 0.670 140 A CB -0.431 17.751 19.000 -1.363 0.000 0.804 140 A HN 0.660 nan 8.150 nan 0.000 0.453 141 Q N -0.461 119.089 119.800 -0.418 0.000 2.167 141 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 141 Q C 1.808 177.610 176.000 -0.329 0.000 0.970 141 Q CA 1.331 56.949 55.803 -0.309 0.000 0.855 141 Q CB -0.310 28.294 28.738 -0.224 0.000 0.911 141 Q HN 0.796 nan 8.270 nan 0.000 0.438 142 I N 0.013 120.332 120.570 -0.418 0.000 2.179 142 I HA -0.271 3.899 4.170 0.000 0.000 0.242 142 I C 2.165 178.069 176.117 -0.355 0.000 1.088 142 I CA 1.238 62.282 61.300 -0.427 0.000 1.357 142 I CB -0.533 37.017 38.000 -0.751 0.000 1.051 142 I HN 0.135 nan 8.210 nan 0.000 0.409 143 T N -0.063 114.247 114.554 -0.406 0.000 2.746 143 T HA -0.272 4.078 4.350 0.000 0.000 0.267 143 T C 1.874 176.104 174.700 -0.783 0.000 1.039 143 T CA 1.476 63.197 62.100 -0.632 0.000 1.142 143 T CB -0.301 68.106 68.868 -0.768 0.000 0.866 143 T HN 0.415 nan 8.240 nan 0.000 0.444 144 Q N 0.660 120.120 119.800 -0.567 0.000 2.084 144 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 144 Q C 2.496 178.391 176.000 -0.175 0.000 0.978 144 Q CA 1.268 56.850 55.803 -0.369 0.000 0.844 144 Q CB 0.001 28.614 28.738 -0.208 0.000 0.898 144 Q HN 0.474 nan 8.270 nan 0.000 0.426 145 R N 0.072 120.474 120.500 -0.163 0.000 2.075 145 R HA -0.083 4.257 4.340 0.000 0.000 0.232 145 R C 2.394 178.669 176.300 -0.042 0.000 1.126 145 R CA 1.274 57.326 56.100 -0.080 0.000 0.963 145 R CB -0.111 30.132 30.300 -0.095 0.000 0.858 145 R HN 0.178 nan 8.270 nan 0.000 0.435 146 K N -0.275 120.077 120.400 -0.081 0.000 2.032 146 K HA -0.185 4.135 4.320 0.000 0.000 0.209 146 K C 1.812 178.508 176.600 0.160 0.000 1.048 146 K CA 1.463 57.756 56.287 0.011 0.000 0.927 146 K CB -0.098 32.388 32.500 -0.024 0.000 0.712 146 K HN 0.225 nan 8.250 nan 0.000 0.441 147 W N 1.419 122.609 121.300 -0.183 0.000 2.518 147 W HA -0.008 4.651 4.660 -0.002 0.000 0.273 147 W C 1.714 178.206 176.519 -0.046 0.000 1.247 147 W CA 0.397 57.615 57.345 -0.211 0.000 1.288 147 W CB -0.429 28.693 29.460 -0.563 0.000 1.107 147 W HN 0.211 nan 8.180 nan 0.000 0.586 148 E N -0.237 120.085 120.200 0.202 0.000 2.112 148 E HA -0.067 4.283 4.350 0.000 0.000 0.190 148 E C 2.328 179.005 176.600 0.129 0.000 0.979 148 E CA 1.228 57.747 56.400 0.198 0.000 0.814 148 E CB -0.238 29.559 29.700 0.161 0.000 0.762 148 E HN 0.084 nan 8.360 nan 0.000 0.460 149 A N 1.043 123.918 122.820 0.092 0.000 1.968 149 A HA 0.030 4.350 4.320 0.000 0.000 0.217 149 A C 2.217 179.837 177.584 0.060 0.000 1.169 149 A CA 1.359 53.433 52.037 0.062 0.000 0.638 149 A CB -0.255 18.769 19.000 0.040 0.000 0.812 149 A HN 0.255 nan 8.150 nan 0.000 0.446 150 A N -1.349 121.515 122.820 0.073 0.000 2.251 150 A HA 0.298 4.618 4.320 0.000 0.000 0.209 150 A C 1.031 178.636 177.584 0.035 0.000 1.187 150 A CA 0.383 52.446 52.037 0.044 0.000 0.823 150 A CB -0.310 18.712 19.000 0.036 0.000 0.846 150 A HN 0.477 nan 8.150 nan 0.000 0.486 151 R N -1.615 118.929 120.500 0.074 0.000 3.332 151 R HA -0.152 4.188 4.340 0.000 0.000 0.263 151 R C 0.593 176.936 176.300 0.072 0.000 1.053 151 R CA 0.409 56.558 56.100 0.082 0.000 0.705 151 R CB -2.507 27.823 30.300 0.049 0.000 1.166 151 R HN 0.318 nan 8.270 nan 0.000 0.427 152 V N -0.263 119.707 119.914 0.095 0.000 2.307 152 V HA -0.276 3.844 4.120 0.000 0.000 0.245 152 V C 2.636 178.832 176.094 0.171 0.000 1.045 152 V CA 2.323 64.632 62.300 0.015 0.000 1.024 152 V CB -0.456 31.195 31.823 -0.286 0.000 0.651 152 V HN 0.702 nan 8.190 nan 0.000 0.449 153 A N -0.534 122.493 122.820 0.345 0.000 1.986 153 A HA -0.279 4.041 4.320 0.000 0.000 0.220 153 A C 2.164 179.776 177.584 0.046 0.000 1.171 153 A CA 1.984 54.109 52.037 0.147 0.000 0.640 153 A CB -0.499 18.491 19.000 -0.017 0.000 0.811 153 A HN 0.634 nan 8.150 nan 0.000 0.451 154 E N -0.889 119.345 120.200 0.056 0.000 2.070 154 E HA -0.298 4.052 4.350 0.000 0.000 0.197 154 E C 2.276 178.894 176.600 0.031 0.000 1.004 154 E CA 1.598 58.016 56.400 0.031 0.000 0.805 154 E CB -0.196 29.522 29.700 0.030 0.000 0.744 154 E HN 0.828 nan 8.360 nan 0.000 0.451 155 Q N 0.708 120.525 119.800 0.027 0.000 2.061 155 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 155 Q C 1.478 177.512 176.000 0.056 0.000 0.984 155 Q CA 2.076 57.892 55.803 0.022 0.000 0.846 155 Q CB 0.014 28.736 28.738 -0.025 0.000 0.902 155 Q HN 0.218 nan 8.270 nan 0.000 0.421 156 D N -0.474 119.958 120.400 0.053 0.000 2.103 156 D HA -0.200 4.440 4.640 0.000 0.000 0.190 156 D C 1.935 178.303 176.300 0.114 0.000 0.997 156 D CA 1.469 55.521 54.000 0.087 0.000 0.833 156 D CB -0.116 40.712 40.800 0.046 0.000 0.961 156 D HN 0.136 nan 8.370 nan 0.000 0.447 157 R N 0.256 120.782 120.500 0.043 0.000 2.091 157 R HA -0.147 4.193 4.340 0.000 0.000 0.238 157 R C 2.090 178.414 176.300 0.040 0.000 1.136 157 R CA 1.385 57.497 56.100 0.021 0.000 0.959 157 R CB -0.219 30.073 30.300 -0.013 0.000 0.856 157 R HN 0.189 nan 8.270 nan 0.000 0.437 158 A N -0.024 122.832 122.820 0.058 0.000 1.902 158 A HA -0.230 4.090 4.320 0.000 0.000 0.217 158 A C 1.986 179.626 177.584 0.094 0.000 1.181 158 A CA 1.421 53.494 52.037 0.060 0.000 0.623 158 A CB -0.814 18.222 19.000 0.059 0.000 0.818 158 A HN 0.623 nan 8.150 nan 0.000 0.443 159 Y N 0.425 120.739 120.300 0.024 0.000 2.163 159 Y HA -0.083 4.466 4.550 -0.001 0.000 0.288 159 Y C 1.902 177.843 175.900 0.069 0.000 1.136 159 Y CA 1.769 59.901 58.100 0.052 0.000 1.147 159 Y CB -0.336 38.166 38.460 0.071 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.509 160 L N 0.053 121.261 121.223 -0.025 0.000 2.093 160 L HA -0.172 4.168 4.340 0.000 0.000 0.208 160 L C 2.136 178.926 176.870 -0.134 0.000 1.085 160 L CA 1.778 56.551 54.840 -0.112 0.000 0.755 160 L CB -0.457 41.634 42.059 0.053 0.000 0.904 160 L HN 0.256 nan 8.230 nan 0.000 0.435 161 E N -0.570 119.582 120.200 -0.080 0.000 2.371 161 E HA -0.011 4.339 4.350 0.000 0.000 0.194 161 E C 1.709 178.260 176.600 -0.082 0.000 1.012 161 E CA 0.521 56.880 56.400 -0.068 0.000 0.860 161 E CB 0.186 29.862 29.700 -0.040 0.000 0.811 161 E HN 0.527 nan 8.360 nan 0.000 0.502 162 G N 0.808 109.547 108.800 -0.102 0.000 2.529 162 G HA2 -0.021 3.939 3.960 0.000 0.000 0.220 162 G HA3 -0.021 3.939 3.960 0.000 0.000 0.220 162 G C 1.077 175.893 174.900 -0.140 0.000 1.976 162 G CA -0.290 44.759 45.100 -0.086 0.000 0.789 162 G HN 0.076 nan 8.290 nan 0.000 0.695 163 L N 0.768 121.900 121.223 -0.151 0.000 2.042 163 L HA -0.039 4.301 4.340 0.000 0.000 0.210 163 L C 2.789 179.478 176.870 -0.301 0.000 1.076 163 L CA 1.957 56.713 54.840 -0.141 0.000 0.749 163 L CB -0.846 41.261 42.059 0.081 0.000 0.893 163 L HN 0.394 nan 8.230 nan 0.000 0.432 164 c N -1.072 117.091 118.600 -0.729 0.000 2.386 164 c HA -0.204 4.366 4.570 0.000 0.000 0.279 164 c C 2.926 176.874 174.090 -0.237 0.000 1.208 164 c CA 1.869 57.856 56.329 -0.570 0.000 1.747 164 c CB -1.020 41.090 42.510 -0.666 0.000 2.046 164 c HN 0.600 nan 8.230 nan 0.000 0.453 165 V N -0.673 119.117 119.914 -0.208 0.000 2.427 165 V HA -0.151 3.969 4.120 0.000 0.000 0.248 165 V C 2.164 178.169 176.094 -0.148 0.000 1.051 165 V CA 2.451 64.670 62.300 -0.134 0.000 1.048 165 V CB -1.178 30.586 31.823 -0.099 0.000 0.666 165 V HN 0.641 nan 8.190 nan 0.000 0.456 166 E N 1.764 121.871 120.200 -0.156 0.000 2.051 166 E HA -0.164 4.186 4.350 0.000 0.000 0.192 166 E C 2.498 178.964 176.600 -0.223 0.000 0.991 166 E CA 1.955 58.265 56.400 -0.149 0.000 0.799 166 E CB -0.267 29.368 29.700 -0.109 0.000 0.748 166 E HN 0.882 nan 8.360 nan 0.000 0.449 167 S N 0.895 116.432 115.700 -0.272 0.000 2.383 167 S HA -0.160 4.310 4.470 0.000 0.000 0.227 167 S C 2.063 176.131 174.600 -0.886 0.000 1.026 167 S CA 0.770 58.644 58.200 -0.543 0.000 0.981 167 S CB -0.369 62.614 63.200 -0.361 0.000 0.818 167 S HN 0.164 nan 8.310 nan 0.000 0.472 168 L N 2.163 123.107 121.223 -0.465 0.000 2.012 168 L HA 0.008 4.348 4.340 0.000 0.000 0.210 168 L C 2.646 179.347 176.870 -0.281 0.000 1.073 168 L CA 1.671 56.333 54.840 -0.297 0.000 0.748 168 L CB -0.741 41.253 42.059 -0.108 0.000 0.891 168 L HN 0.219 nan 8.230 nan 0.000 0.431 169 R N -0.903 119.453 120.500 -0.240 0.000 2.105 169 R HA -0.188 4.152 4.340 0.000 0.000 0.239 169 R C 2.452 178.628 176.300 -0.207 0.000 1.135 169 R CA 1.646 57.631 56.100 -0.191 0.000 0.967 169 R CB -0.444 29.772 30.300 -0.140 0.000 0.861 169 R HN 0.394 nan 8.270 nan 0.000 0.442 170 R N -0.001 120.344 120.500 -0.258 0.000 2.075 170 R HA -0.149 4.191 4.340 0.000 0.000 0.232 170 R C 1.820 178.052 176.300 -0.113 0.000 1.126 170 R CA 1.399 57.383 56.100 -0.192 0.000 0.963 170 R CB -0.124 30.049 30.300 -0.212 0.000 0.858 170 R HN 0.179 nan 8.270 nan 0.000 0.435 171 Y N 0.793 120.957 120.300 -0.227 0.000 2.181 171 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 171 Y C 2.133 177.627 175.900 -0.676 0.000 1.146 171 Y CA 0.702 58.549 58.100 -0.422 0.000 1.164 171 Y CB -0.742 37.438 38.460 -0.467 0.000 0.982 171 Y HN 0.055 nan 8.280 nan 0.000 0.515 172 L N -0.367 120.638 121.223 -0.363 0.000 2.131 172 L HA -0.202 4.138 4.340 0.000 0.000 0.210 172 L C 2.441 179.109 176.870 -0.337 0.000 1.092 172 L CA 1.685 56.265 54.840 -0.433 0.000 0.759 172 L CB -0.311 41.506 42.059 -0.402 0.000 0.903 172 L HN 0.145 nan 8.230 nan 0.000 0.435 173 E N 0.322 120.382 120.200 -0.233 0.000 2.051 173 E HA -0.151 4.199 4.350 0.000 0.000 0.189 173 E C 1.916 178.433 176.600 -0.138 0.000 0.979 173 E CA 1.053 57.359 56.400 -0.157 0.000 0.803 173 E CB 0.021 29.657 29.700 -0.107 0.000 0.761 173 E HN 0.272 nan 8.360 nan 0.000 0.451 174 N N -0.168 118.461 118.700 -0.120 0.000 2.289 174 N HA -0.055 4.685 4.740 0.000 0.000 0.184 174 N C 0.845 176.315 175.510 -0.067 0.000 1.016 174 N CA 1.388 54.415 53.050 -0.038 0.000 0.872 174 N CB -0.070 38.460 38.487 0.072 0.000 0.973 174 N HN 0.234 nan 8.380 nan 0.000 0.433 175 G N 0.696 109.301 108.800 -0.324 0.000 4.547 175 G HA2 0.086 4.046 3.960 0.000 0.000 0.301 175 G HA3 0.086 4.046 3.960 0.000 0.000 0.301 175 G C 1.052 175.732 174.900 -0.367 0.000 1.240 175 G CA -0.391 44.444 45.100 -0.443 0.000 0.970 175 G HN 0.285 nan 8.290 nan 0.000 0.574 176 K N -0.128 120.139 120.400 -0.221 0.000 2.097 176 K HA -0.041 4.279 4.320 0.000 0.000 0.206 176 K C 1.579 178.124 176.600 -0.092 0.000 1.049 176 K CA 1.097 57.287 56.287 -0.161 0.000 0.933 176 K CB 0.064 32.498 32.500 -0.110 0.000 0.717 176 K HN 0.305 nan 8.250 nan 0.000 0.442 177 E N 0.883 121.047 120.200 -0.060 0.000 2.204 177 E HA -0.138 4.212 4.350 0.000 0.000 0.194 177 E C 1.493 178.088 176.600 -0.010 0.000 0.989 177 E CA 1.773 58.162 56.400 -0.018 0.000 0.824 177 E CB 0.170 29.870 29.700 -0.000 0.000 0.756 177 E HN 0.680 nan 8.360 nan 0.000 0.477 178 T N -2.448 112.086 114.554 -0.033 0.000 3.071 178 T HA 0.105 4.455 4.350 0.000 0.000 0.239 178 T C 2.023 176.695 174.700 -0.046 0.000 0.997 178 T CA -0.184 61.893 62.100 -0.038 0.000 1.134 178 T CB -0.384 68.472 68.868 -0.020 0.000 0.928 178 T HN 0.031 nan 8.240 nan 0.000 0.453 179 L N 0.682 121.848 121.223 -0.094 0.000 2.156 179 L HA 0.103 4.443 4.340 0.000 0.000 0.208 179 L C 2.735 179.649 176.870 0.072 0.000 1.095 179 L CA 1.198 56.016 54.840 -0.036 0.000 0.770 179 L CB -0.490 41.399 42.059 -0.284 0.000 0.914 179 L HN 0.322 nan 8.230 nan 0.000 0.439 180 Q N -0.678 119.127 119.800 0.008 0.000 2.282 180 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 180 Q C 0.570 176.640 176.000 0.117 0.000 0.878 180 Q CA -0.083 55.766 55.803 0.077 0.000 0.944 180 Q CB 0.798 29.528 28.738 -0.014 0.000 1.100 180 Q HN 0.259 nan 8.270 nan 0.000 0.509 181 R N 0.985 121.554 120.500 0.114 0.000 2.338 181 R HA 0.551 4.891 4.340 0.000 0.000 0.317 181 R C -1.211 175.209 176.300 0.200 0.000 0.968 181 R CA -0.192 55.983 56.100 0.124 0.000 0.849 181 R CB 1.181 31.532 30.300 0.084 0.000 1.128 181 R HN -0.014 nan 8.270 nan 0.000 0.448 182 A N 3.889 126.831 122.820 0.203 0.000 2.331 182 A HA 0.239 4.559 4.320 0.000 0.000 0.283 182 A C -0.781 176.981 177.584 0.297 0.000 1.142 182 A CA -0.557 51.649 52.037 0.283 0.000 0.812 182 A CB 0.555 19.669 19.000 0.190 0.000 1.074 182 A HN 0.741 nan 8.150 nan 0.000 0.497 183 D N 4.068 124.708 120.400 0.400 0.000 2.317 183 D HA 0.359 4.999 4.640 0.000 0.000 0.234 183 D C -2.438 174.060 176.300 0.330 0.000 1.112 183 D CA -0.979 53.212 54.000 0.318 0.000 0.840 183 D CB 1.325 42.304 40.800 0.298 0.000 1.078 183 D HN 0.302 nan 8.370 nan 0.000 0.486 184 P HA 0.185 nan 4.420 nan 0.000 0.275 184 P C -2.593 174.778 177.300 0.118 0.000 1.227 184 P CA -1.368 61.839 63.100 0.179 0.000 0.781 184 P CB 0.259 32.046 31.700 0.146 0.000 0.906 185 P HA 0.231 nan 4.420 nan 0.000 0.279 185 P C -0.549 176.817 177.300 0.110 0.000 1.239 185 P CA -0.196 62.959 63.100 0.092 0.000 0.789 185 P CB 0.791 32.416 31.700 -0.125 0.000 0.933 186 K N 1.623 122.123 120.400 0.168 0.000 2.285 186 K HA 0.348 4.668 4.320 0.000 0.000 0.286 186 K C 0.403 177.140 176.600 0.229 0.000 1.072 186 K CA -0.270 56.117 56.287 0.167 0.000 0.913 186 K CB 0.432 33.026 32.500 0.156 0.000 1.067 186 K HN 0.484 nan 8.250 nan 0.000 0.479 187 T N 0.781 115.453 114.554 0.198 0.000 2.855 187 T HA 0.463 4.813 4.350 0.000 0.000 0.281 187 T C -0.498 174.380 174.700 0.296 0.000 1.007 187 T CA -0.940 61.282 62.100 0.203 0.000 1.009 187 T CB 1.145 70.066 68.868 0.088 0.000 0.983 187 T HN 0.725 nan 8.240 nan 0.000 0.455 188 H N -0.452 118.736 119.070 0.196 0.000 3.042 188 H HA 0.606 5.162 4.556 0.000 0.000 0.346 188 H C -2.050 173.484 175.328 0.342 0.000 1.294 188 H CA -1.092 55.074 56.048 0.197 0.000 1.141 188 H CB 1.059 30.892 29.762 0.119 0.000 1.872 188 H HN 0.529 nan 8.280 nan 0.000 0.541 189 V N 2.430 122.576 119.914 0.388 0.000 2.409 189 V HA 0.357 4.477 4.120 0.000 0.000 0.291 189 V C 0.422 176.856 176.094 0.568 0.000 1.020 189 V CA -0.366 62.216 62.300 0.469 0.000 0.848 189 V CB 1.303 33.421 31.823 0.491 0.000 0.990 189 V HN 1.011 nan 8.190 nan 0.000 0.430 190 T N 0.800 115.657 114.554 0.504 0.000 2.943 190 T HA 0.507 4.857 4.350 0.000 0.000 0.284 190 T C -0.537 174.137 174.700 -0.043 0.000 1.015 190 T CA -0.628 61.659 62.100 0.312 0.000 1.042 190 T CB 1.794 70.849 68.868 0.312 0.000 1.055 190 T HN 0.704 nan 8.240 nan 0.000 0.500 191 H N 1.047 119.772 119.070 -0.575 0.000 2.539 191 H HA 0.340 4.896 4.556 0.000 0.000 0.332 191 H C -1.338 173.498 175.328 -0.819 0.000 1.031 191 H CA -0.518 55.026 56.048 -0.839 0.000 1.206 191 H CB 0.753 29.639 29.762 -1.461 0.000 1.446 191 H HN 0.845 nan 8.280 nan 0.000 0.496 192 H N 5.536 124.192 119.070 -0.691 0.000 2.991 192 H HA 0.269 4.825 4.556 0.000 0.000 0.304 192 H C -2.508 172.491 175.328 -0.549 0.000 1.040 192 H CA -1.756 54.010 56.048 -0.471 0.000 1.410 192 H CB 1.418 31.009 29.762 -0.286 0.000 1.529 192 H HN 0.518 nan 8.280 nan 0.000 0.509 193 P HA 0.016 nan 4.420 nan 0.000 0.271 193 P C 0.188 177.399 177.300 -0.148 0.000 1.216 193 P CA -0.051 62.895 63.100 -0.258 0.000 0.771 193 P CB 1.219 32.844 31.700 -0.124 0.000 0.864 194 I N 0.180 120.670 120.570 -0.133 0.000 3.673 194 I HA 0.060 4.230 4.170 0.000 0.000 0.281 194 I C 1.315 177.394 176.117 -0.063 0.000 1.182 194 I CA 0.928 62.172 61.300 -0.093 0.000 1.391 194 I CB -0.828 37.112 38.000 -0.101 0.000 1.383 194 I HN 0.389 nan 8.210 nan 0.000 0.456 195 S N 0.058 115.723 115.700 -0.058 0.000 3.255 195 S HA 0.370 4.840 4.470 0.000 0.000 0.305 195 S C 0.255 174.822 174.600 -0.056 0.000 1.067 195 S CA -0.308 57.873 58.200 -0.032 0.000 0.966 195 S CB 1.257 64.462 63.200 0.007 0.000 1.366 195 S HN 0.012 nan 8.310 nan 0.000 0.717 196 D N 0.122 120.486 120.400 -0.060 0.000 2.271 196 D HA 0.197 4.837 4.640 0.000 0.000 0.206 196 D C 0.767 176.821 176.300 -0.410 0.000 0.967 196 D CA 1.088 54.947 54.000 -0.235 0.000 0.867 196 D CB -0.092 40.533 40.800 -0.293 0.000 0.960 196 D HN 0.664 nan 8.370 nan 0.000 0.509 197 H N -0.940 118.116 119.070 -0.025 0.000 3.058 197 H HA 0.414 4.970 4.556 0.000 0.000 0.266 197 H C -0.374 174.930 175.328 -0.041 0.000 1.135 197 H CA -0.145 55.889 56.048 -0.023 0.000 1.174 197 H CB 0.956 30.708 29.762 -0.016 0.000 1.581 197 H HN -0.068 nan 8.280 nan 0.000 0.553 198 E N 1.397 121.608 120.200 0.019 0.000 2.246 198 E HA 0.435 4.785 4.350 0.000 0.000 0.266 198 E C -1.166 175.365 176.600 -0.115 0.000 0.880 198 E CA -0.982 55.390 56.400 -0.047 0.000 0.762 198 E CB 3.120 32.795 29.700 -0.042 0.000 1.180 198 E HN 0.090 nan 8.360 nan 0.000 0.416 199 V N -0.159 119.649 119.914 -0.177 0.000 2.735 199 V HA 0.636 4.756 4.120 0.000 0.000 0.310 199 V C -0.270 175.624 176.094 -0.333 0.000 1.061 199 V CA -0.655 61.472 62.300 -0.289 0.000 0.913 199 V CB 1.921 33.513 31.823 -0.385 0.000 1.005 199 V HN 0.546 nan 8.190 nan 0.000 0.428 200 T N 5.835 120.188 114.554 -0.335 0.000 2.806 200 T HA 0.622 4.972 4.350 0.000 0.000 0.290 200 T C -0.187 174.317 174.700 -0.328 0.000 0.966 200 T CA -0.130 61.784 62.100 -0.310 0.000 1.060 200 T CB 0.726 69.454 68.868 -0.233 0.000 0.927 200 T HN 0.627 nan 8.240 nan 0.000 0.485 201 L N 3.659 124.650 121.223 -0.386 0.000 2.282 201 L HA 0.565 4.905 4.340 0.000 0.000 0.288 201 L C 0.450 177.259 176.870 -0.102 0.000 1.033 201 L CA -0.736 53.938 54.840 -0.277 0.000 0.807 201 L CB 1.339 43.134 42.059 -0.440 0.000 1.209 201 L HN 0.425 nan 8.230 nan 0.000 0.423 202 R N 2.692 123.259 120.500 0.113 0.000 2.393 202 R HA 0.399 4.739 4.340 0.000 0.000 0.315 202 R C -1.177 175.250 176.300 0.211 0.000 0.952 202 R CA -0.439 55.697 56.100 0.059 0.000 0.842 202 R CB 1.506 31.654 30.300 -0.254 0.000 1.163 202 R HN 0.702 nan 8.270 nan 0.000 0.450 203 c N 6.889 125.654 118.600 0.276 0.000 2.265 203 c HA 0.522 5.092 4.570 0.000 0.000 0.332 203 c C -0.845 173.235 174.090 -0.016 0.000 1.248 203 c CA -0.708 55.713 56.329 0.153 0.000 1.727 203 c CB -0.780 41.675 42.510 -0.092 0.000 2.348 203 c HN 0.869 nan 8.230 nan 0.000 0.519 204 W N 4.314 125.601 121.300 -0.022 0.000 2.512 204 W HA 0.623 5.283 4.660 0.000 0.000 0.335 204 W C 0.056 176.569 176.519 -0.011 0.000 1.088 204 W CA -0.379 56.948 57.345 -0.030 0.000 1.236 204 W CB 1.355 30.608 29.460 -0.344 0.000 1.307 204 W HN 0.902 nan 8.180 nan 0.000 0.567 205 A N 3.818 126.842 122.820 0.340 0.000 2.359 205 A HA 0.881 5.201 4.320 0.000 0.000 0.303 205 A C -1.589 176.299 177.584 0.506 0.000 1.066 205 A CA -0.656 51.536 52.037 0.258 0.000 0.730 205 A CB 0.715 19.678 19.000 -0.061 0.000 1.211 205 A HN 0.666 nan 8.150 nan 0.000 0.439 206 L N 1.431 122.931 121.223 0.461 0.000 2.431 206 L HA 0.700 5.040 4.340 0.000 0.000 0.266 206 L C 0.925 177.997 176.870 0.336 0.000 0.978 206 L CA -0.235 54.855 54.840 0.416 0.000 0.822 206 L CB 2.240 44.495 42.059 0.327 0.000 1.310 206 L HN 1.372 nan 8.230 nan 0.000 0.409 207 G N 2.267 111.193 108.800 0.210 0.000 2.256 207 G HA2 -0.280 3.680 3.960 0.000 0.000 0.272 207 G HA3 -0.280 3.680 3.960 0.000 0.000 0.272 207 G C -0.490 174.520 174.900 0.184 0.000 1.076 207 G CA 0.369 45.541 45.100 0.121 0.000 0.882 207 G HN 0.571 nan 8.290 nan 0.000 0.497 208 F N -1.203 118.826 119.950 0.132 0.000 2.458 208 F HA 0.861 5.388 4.527 -0.000 0.000 0.330 208 F C -0.391 175.626 175.800 0.361 0.000 1.082 208 F CA -2.852 55.199 58.000 0.086 0.000 0.995 208 F CB 1.410 40.253 39.000 -0.261 0.000 1.170 208 F HN 0.160 nan 8.300 nan 0.000 0.478 209 Y N 3.728 124.280 120.300 0.420 0.000 2.433 209 Y HA 0.589 5.139 4.550 -0.000 0.000 0.337 209 Y C -2.958 173.257 175.900 0.526 0.000 1.026 209 Y CA -2.493 55.888 58.100 0.467 0.000 1.037 209 Y CB 2.538 41.189 38.460 0.318 0.000 1.245 209 Y HN 0.480 nan 8.280 nan 0.000 0.443 210 P HA 0.297 nan 4.420 nan 0.000 0.279 210 P C -0.115 177.165 177.300 -0.032 0.000 1.282 210 P CA 0.177 62.946 63.100 -0.552 0.000 0.788 210 P CB 0.867 32.245 31.700 -0.536 0.000 1.139 211 A N -0.888 121.651 122.820 -0.470 0.000 1.972 211 A HA -0.140 4.180 4.320 0.000 0.000 0.219 211 A C 1.062 178.638 177.584 -0.014 0.000 1.169 211 A CA 1.173 52.846 52.037 -0.607 0.000 0.635 211 A CB -1.313 16.938 19.000 -1.247 0.000 0.810 211 A HN 0.600 nan 8.150 nan 0.000 0.446 212 E N -0.205 119.962 120.200 -0.055 0.000 2.585 212 E HA 0.317 4.667 4.350 0.000 0.000 0.252 212 E C -0.517 176.137 176.600 0.089 0.000 0.981 212 E CA 0.549 56.939 56.400 -0.018 0.000 0.943 212 E CB -0.130 29.520 29.700 -0.085 0.000 0.923 212 E HN 0.425 nan 8.360 nan 0.000 0.486 213 I N 3.041 123.622 120.570 0.019 0.000 2.882 213 I HA 0.343 4.513 4.170 0.000 0.000 0.298 213 I C -1.450 174.624 176.117 -0.073 0.000 1.462 213 I CA -0.304 60.967 61.300 -0.048 0.000 1.000 213 I CB 2.245 40.082 38.000 -0.271 0.000 1.340 213 I HN 0.463 nan 8.210 nan 0.000 0.462 214 T N 6.825 121.329 114.554 -0.084 0.000 2.881 214 T HA 0.566 4.916 4.350 0.000 0.000 0.291 214 T C -0.925 173.724 174.700 -0.085 0.000 0.990 214 T CA -0.390 61.667 62.100 -0.071 0.000 0.976 214 T CB 1.199 70.037 68.868 -0.051 0.000 0.970 214 T HN 0.294 nan 8.240 nan 0.000 0.438 215 L N 4.082 125.255 121.223 -0.083 0.000 2.343 215 L HA 0.627 4.967 4.340 0.000 0.000 0.278 215 L C 0.102 176.933 176.870 -0.065 0.000 0.996 215 L CA -0.773 54.007 54.840 -0.101 0.000 0.831 215 L CB 1.655 43.645 42.059 -0.113 0.000 1.232 215 L HN 0.750 nan 8.230 nan 0.000 0.413 216 T N -2.061 112.454 114.554 -0.064 0.000 2.848 216 T HA 0.457 4.807 4.350 0.000 0.000 0.285 216 T C -0.968 173.749 174.700 0.028 0.000 0.995 216 T CA -0.642 61.465 62.100 0.011 0.000 0.970 216 T CB 1.044 69.919 68.868 0.012 0.000 0.976 216 T HN 0.313 nan 8.240 nan 0.000 0.441 217 W N 1.756 123.131 121.300 0.126 0.000 2.316 217 W HA 0.503 5.163 4.660 0.000 0.000 0.321 217 W C 0.539 177.166 176.519 0.181 0.000 1.203 217 W CA -0.390 57.062 57.345 0.178 0.000 1.214 217 W CB 1.125 30.690 29.460 0.174 0.000 1.169 217 W HN 0.574 nan 8.180 nan 0.000 0.561 218 Q N 3.002 123.126 119.800 0.539 0.000 2.347 218 Q HA 0.399 4.739 4.340 0.000 0.000 0.271 218 Q C -0.797 175.327 176.000 0.206 0.000 1.064 218 Q CA -1.187 54.804 55.803 0.315 0.000 0.800 218 Q CB 2.965 31.855 28.738 0.255 0.000 1.304 218 Q HN 0.382 nan 8.270 nan 0.000 0.438 219 R N 2.164 122.660 120.500 -0.006 0.000 2.387 219 R HA 0.166 4.506 4.340 0.000 0.000 0.314 219 R C -0.744 175.467 176.300 -0.149 0.000 0.958 219 R CA -0.028 55.882 56.100 -0.316 0.000 0.846 219 R CB 0.665 30.616 30.300 -0.582 0.000 1.147 219 R HN 0.730 nan 8.270 nan 0.000 0.447 220 D N 2.935 123.258 120.400 -0.128 0.000 3.006 220 D HA -0.221 4.419 4.640 0.000 0.000 0.208 220 D C 0.701 176.997 176.300 -0.008 0.000 1.116 220 D CA 1.935 55.902 54.000 -0.055 0.000 0.998 220 D CB -0.854 39.910 40.800 -0.059 0.000 1.124 220 D HN 1.001 nan 8.370 nan 0.000 0.413 221 G N -0.754 108.055 108.800 0.016 0.000 2.205 221 G HA2 -0.201 3.759 3.960 0.000 0.000 0.180 221 G HA3 -0.201 3.759 3.960 0.000 0.000 0.180 221 G C -0.198 174.710 174.900 0.014 0.000 1.004 221 G CA 0.081 45.202 45.100 0.035 0.000 0.670 221 G HN 0.299 nan 8.290 nan 0.000 0.496 222 E N 1.380 121.586 120.200 0.010 0.000 2.204 222 E HA 0.455 4.805 4.350 0.000 0.000 0.276 222 E C -0.981 175.637 176.600 0.031 0.000 0.974 222 E CA -0.705 55.700 56.400 0.008 0.000 0.815 222 E CB 1.172 30.874 29.700 0.004 0.000 1.119 222 E HN 0.270 nan 8.360 nan 0.000 0.393 223 D N 2.103 122.516 120.400 0.022 0.000 2.401 223 D HA 0.011 4.651 4.640 0.000 0.000 0.254 223 D C 0.343 176.688 176.300 0.075 0.000 1.192 223 D CA 0.232 54.258 54.000 0.043 0.000 0.885 223 D CB 0.593 41.401 40.800 0.012 0.000 1.147 223 D HN 0.057 nan 8.370 nan 0.000 0.478 224 Q N 1.630 121.510 119.800 0.133 0.000 2.242 224 Q HA 0.045 4.385 4.340 0.000 0.000 0.246 224 Q C 0.602 176.683 176.000 0.134 0.000 0.883 224 Q CA 0.041 55.934 55.803 0.150 0.000 0.984 224 Q CB 0.236 29.116 28.738 0.237 0.000 1.096 224 Q HN 0.475 nan 8.270 nan 0.000 0.452 225 T N -0.538 114.075 114.554 0.098 0.000 3.098 225 T HA -0.129 4.221 4.350 0.000 0.000 0.266 225 T C 1.612 176.347 174.700 0.059 0.000 1.145 225 T CA 0.884 63.031 62.100 0.079 0.000 1.092 225 T CB 0.234 69.131 68.868 0.048 0.000 0.908 225 T HN 0.188 nan 8.240 nan 0.000 0.526 226 Q N 0.876 120.709 119.800 0.054 0.000 2.259 226 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 226 Q C 0.860 176.882 176.000 0.038 0.000 0.938 226 Q CA 0.838 56.664 55.803 0.038 0.000 0.872 226 Q CB 0.334 29.090 28.738 0.030 0.000 0.971 226 Q HN 0.282 nan 8.270 nan 0.000 0.494 227 D N -0.392 120.037 120.400 0.049 0.000 2.342 227 D HA 0.083 4.723 4.640 0.000 0.000 0.221 227 D C -0.697 175.621 176.300 0.031 0.000 1.101 227 D CA 0.226 54.245 54.000 0.032 0.000 0.837 227 D CB 0.508 41.328 40.800 0.032 0.000 0.938 227 D HN 0.020 nan 8.370 nan 0.000 0.508 228 T N 0.722 115.318 114.554 0.070 0.000 2.771 228 T HA 0.154 4.504 4.350 0.000 0.000 0.291 228 T C 0.058 174.807 174.700 0.081 0.000 0.954 228 T CA -0.514 61.650 62.100 0.107 0.000 1.045 228 T CB 1.836 70.818 68.868 0.190 0.000 0.917 228 T HN -0.021 nan 8.240 nan 0.000 0.484 229 E N 2.831 123.089 120.200 0.096 0.000 2.200 229 E HA 0.394 4.744 4.350 0.000 0.000 0.283 229 E C -1.355 175.296 176.600 0.085 0.000 1.015 229 E CA -0.676 55.780 56.400 0.093 0.000 0.819 229 E CB 0.745 30.528 29.700 0.138 0.000 1.081 229 E HN 0.301 nan 8.360 nan 0.000 0.397 230 L N 5.735 126.928 121.223 -0.049 0.000 2.381 230 L HA 0.333 4.673 4.340 0.000 0.000 0.274 230 L C -0.889 175.779 176.870 -0.336 0.000 0.988 230 L CA -0.844 53.896 54.840 -0.166 0.000 0.824 230 L CB 1.781 43.791 42.059 -0.082 0.000 1.263 230 L HN 0.350 nan 8.230 nan 0.000 0.410 231 V N 1.043 120.586 119.914 -0.619 0.000 2.713 231 V HA 0.579 4.699 4.120 0.000 0.000 0.307 231 V C 0.198 176.075 176.094 -0.361 0.000 1.052 231 V CA -0.911 61.031 62.300 -0.597 0.000 0.967 231 V CB 1.457 32.684 31.823 -0.994 0.000 1.019 231 V HN 0.860 nan 8.190 nan 0.000 0.459 232 E N 1.508 121.565 120.200 -0.239 0.000 2.413 232 E HA 0.151 4.501 4.350 0.000 0.000 0.263 232 E C -0.101 176.435 176.600 -0.108 0.000 1.015 232 E CA -0.156 56.159 56.400 -0.141 0.000 0.916 232 E CB 0.582 30.222 29.700 -0.100 0.000 0.947 232 E HN 0.897 nan 8.360 nan 0.000 0.440 233 T N 5.006 119.532 114.554 -0.047 0.000 2.902 233 T HA 0.101 4.451 4.350 0.000 0.000 0.301 233 T C -0.039 174.702 174.700 0.070 0.000 1.012 233 T CA 0.130 62.255 62.100 0.042 0.000 1.151 233 T CB 0.120 69.021 68.868 0.055 0.000 0.946 233 T HN 0.422 nan 8.240 nan 0.000 0.542 234 R N 2.935 123.516 120.500 0.135 0.000 2.621 234 R HA 0.543 4.883 4.340 0.000 0.000 0.292 234 R C -3.237 173.177 176.300 0.189 0.000 0.969 234 R CA -2.506 53.678 56.100 0.139 0.000 0.887 234 R CB 1.322 31.668 30.300 0.077 0.000 1.180 234 R HN 0.266 nan 8.270 nan 0.000 0.450 235 P HA 0.042 nan 4.420 nan 0.000 0.271 235 P C 0.071 177.314 177.300 -0.095 0.000 1.220 235 P CA -0.050 63.005 63.100 -0.076 0.000 0.768 235 P CB 1.522 33.191 31.700 -0.051 0.000 0.848 236 A N 3.342 126.051 122.820 -0.185 0.000 2.067 236 A HA 0.247 4.567 4.320 0.000 0.000 0.217 236 A C 1.738 179.268 177.584 -0.090 0.000 1.156 236 A CA 1.427 53.406 52.037 -0.097 0.000 0.683 236 A CB -1.212 17.728 19.000 -0.101 0.000 0.808 236 A HN 0.691 nan 8.150 nan 0.000 0.455 237 G N 0.042 108.761 108.800 -0.136 0.000 2.213 237 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 237 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 237 G C 0.342 175.179 174.900 -0.106 0.000 0.991 237 G CA 0.757 45.798 45.100 -0.099 0.000 0.629 237 G HN 0.865 nan 8.290 nan 0.000 0.517 238 D N -0.257 120.068 120.400 -0.125 0.000 2.427 238 D HA 0.376 5.016 4.640 0.000 0.000 0.224 238 D C 1.317 177.531 176.300 -0.143 0.000 1.157 238 D CA -0.041 53.894 54.000 -0.108 0.000 0.828 238 D CB -0.195 40.559 40.800 -0.077 0.000 0.974 238 D HN 0.600 nan 8.370 nan 0.000 0.498 239 R N -1.582 118.795 120.500 -0.206 0.000 3.603 239 R HA -0.157 4.183 4.340 0.000 0.000 0.479 239 R C 0.398 176.483 176.300 -0.358 0.000 0.745 239 R CA 1.545 57.500 56.100 -0.241 0.000 1.476 239 R CB -2.627 27.580 30.300 -0.155 0.000 2.147 239 R HN 0.532 nan 8.270 nan 0.000 0.447 240 T N -1.702 112.651 114.554 -0.335 0.000 2.862 240 T HA 0.696 5.046 4.350 0.000 0.000 0.276 240 T C 0.128 174.428 174.700 -0.667 0.000 0.974 240 T CA -0.575 61.344 62.100 -0.302 0.000 0.966 240 T CB 1.077 69.889 68.868 -0.092 0.000 1.072 240 T HN 0.092 nan 8.240 nan 0.000 0.538 241 F N -0.459 119.231 119.950 -0.433 0.000 2.618 241 F HA 0.605 5.132 4.527 -0.000 0.000 0.332 241 F C 0.437 175.794 175.800 -0.739 0.000 1.061 241 F CA -1.062 56.559 58.000 -0.632 0.000 0.974 241 F CB 2.251 40.776 39.000 -0.793 0.000 1.310 241 F HN 0.537 nan 8.300 nan 0.000 0.491 242 Q N 1.008 120.765 119.800 -0.071 0.000 2.389 242 Q HA 0.590 4.930 4.340 0.000 0.000 0.277 242 Q C -1.454 174.785 176.000 0.399 0.000 1.082 242 Q CA -1.246 54.721 55.803 0.273 0.000 0.810 242 Q CB 3.734 32.634 28.738 0.270 0.000 1.374 242 Q HN 0.509 nan 8.270 nan 0.000 0.422 243 K N 1.836 122.523 120.400 0.477 0.000 2.557 243 K HA 0.454 4.774 4.320 0.000 0.000 0.261 243 K C -1.942 174.735 176.600 0.129 0.000 0.932 243 K CA -0.579 55.821 56.287 0.187 0.000 0.829 243 K CB 1.905 34.513 32.500 0.180 0.000 1.358 243 K HN 0.737 nan 8.250 nan 0.000 0.430 244 W N 1.277 122.498 121.300 -0.132 0.000 2.962 244 W HA 0.827 5.487 4.660 0.000 0.000 0.341 244 W C -1.828 174.565 176.519 -0.211 0.000 1.155 244 W CA -1.125 56.015 57.345 -0.342 0.000 1.165 244 W CB 1.435 30.321 29.460 -0.957 0.000 1.435 244 W HN 0.652 nan 8.180 nan 0.000 0.546 245 A N 1.617 124.645 122.820 0.347 0.000 2.359 245 A HA 0.801 5.121 4.320 0.000 0.000 0.303 245 A C -1.147 176.810 177.584 0.622 0.000 1.066 245 A CA -0.596 51.686 52.037 0.408 0.000 0.730 245 A CB 1.103 20.247 19.000 0.240 0.000 1.211 245 A HN 1.105 nan 8.150 nan 0.000 0.439 246 A N 1.201 124.324 122.820 0.506 0.000 2.340 246 A HA 0.847 5.167 4.320 0.000 0.000 0.331 246 A C -0.876 176.676 177.584 -0.052 0.000 1.140 246 A CA -0.694 51.456 52.037 0.187 0.000 0.801 246 A CB 1.595 20.662 19.000 0.112 0.000 1.234 246 A HN 2.010 nan 8.150 nan 0.000 0.469 247 V N 2.937 122.611 119.914 -0.401 0.000 2.711 247 V HA 0.438 4.558 4.120 0.000 0.000 0.304 247 V C -0.977 174.817 176.094 -0.499 0.000 1.097 247 V CA -0.455 61.553 62.300 -0.485 0.000 0.906 247 V CB 1.925 33.300 31.823 -0.746 0.000 1.015 247 V HN 0.804 nan 8.190 nan 0.000 0.427 248 V N 7.522 127.241 119.914 -0.326 0.000 2.470 248 V HA 0.462 4.582 4.120 0.000 0.000 0.276 248 V C 0.218 176.106 176.094 -0.343 0.000 1.040 248 V CA 0.361 62.486 62.300 -0.292 0.000 1.008 248 V CB 1.201 32.920 31.823 -0.173 0.000 0.990 248 V HN 0.926 nan 8.190 nan 0.000 0.477 249 V N 4.056 123.736 119.914 -0.391 0.000 2.962 249 V HA 0.769 4.889 4.120 0.000 0.000 0.313 249 V C -2.865 173.121 176.094 -0.181 0.000 1.099 249 V CA -2.871 59.188 62.300 -0.403 0.000 0.971 249 V CB 2.196 33.529 31.823 -0.817 0.000 1.028 249 V HN 0.630 nan 8.190 nan 0.000 0.430 250 P HA 0.288 nan 4.420 nan 0.000 0.271 250 P C -0.153 177.158 177.300 0.018 0.000 1.218 250 P CA 0.159 63.267 63.100 0.013 0.000 0.780 250 P CB 0.555 32.294 31.700 0.064 0.000 0.901 251 S N 1.361 117.078 115.700 0.029 0.000 2.549 251 S HA 0.353 4.823 4.470 0.000 0.000 0.286 251 S C 1.444 176.075 174.600 0.051 0.000 1.314 251 S CA 1.081 59.295 58.200 0.025 0.000 1.062 251 S CB -0.594 62.601 63.200 -0.009 0.000 0.865 251 S HN 0.904 nan 8.310 nan 0.000 0.498 252 G N 2.756 111.592 108.800 0.060 0.000 2.143 252 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 252 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 252 G C 0.091 175.053 174.900 0.103 0.000 0.981 252 G CA 0.264 45.410 45.100 0.077 0.000 0.665 252 G HN 0.711 nan 8.290 nan 0.000 0.528 253 E N -0.785 119.490 120.200 0.125 0.000 2.876 253 E HA 0.204 4.554 4.350 0.000 0.000 0.208 253 E C 1.239 178.002 176.600 0.273 0.000 0.981 253 E CA -0.036 56.474 56.400 0.183 0.000 1.174 253 E CB 0.338 30.157 29.700 0.198 0.000 1.047 253 E HN 0.455 nan 8.360 nan 0.000 0.477 254 E N 0.847 121.178 120.200 0.218 0.000 2.150 254 E HA -0.149 4.201 4.350 0.000 0.000 0.193 254 E C 1.700 178.524 176.600 0.373 0.000 0.985 254 E CA 0.868 57.422 56.400 0.257 0.000 0.814 254 E CB 0.105 29.944 29.700 0.231 0.000 0.752 254 E HN 0.141 nan 8.360 nan 0.000 0.466 255 Q N 0.197 120.178 119.800 0.303 0.000 2.364 255 Q HA -0.041 4.299 4.340 0.000 0.000 0.207 255 Q C 1.466 177.590 176.000 0.207 0.000 0.970 255 Q CA 0.815 56.760 55.803 0.237 0.000 0.888 255 Q CB 0.018 28.851 28.738 0.157 0.000 0.951 255 Q HN 0.343 nan 8.270 nan 0.000 0.469 256 R N -0.905 119.728 120.500 0.222 0.000 2.317 256 R HA 0.096 4.436 4.340 0.000 0.000 0.208 256 R C -0.114 176.191 176.300 0.009 0.000 0.914 256 R CA 0.072 56.224 56.100 0.087 0.000 1.060 256 R CB 0.359 30.665 30.300 0.009 0.000 1.015 256 R HN 0.102 nan 8.270 nan 0.000 0.498 257 Y N 0.660 121.077 120.300 0.196 0.000 2.360 257 Y HA 0.239 4.789 4.550 -0.000 0.000 0.337 257 Y C 0.487 176.675 175.900 0.481 0.000 1.039 257 Y CA -0.730 57.556 58.100 0.309 0.000 1.109 257 Y CB 1.942 40.505 38.460 0.172 0.000 1.201 257 Y HN -0.121 nan 8.280 nan 0.000 0.458 258 T N -0.692 114.221 114.554 0.597 0.000 2.861 258 T HA 0.420 4.770 4.350 0.000 0.000 0.287 258 T C -1.066 173.620 174.700 -0.022 0.000 1.003 258 T CA -0.809 61.443 62.100 0.253 0.000 0.977 258 T CB 1.041 69.946 68.868 0.062 0.000 0.996 258 T HN 0.744 nan 8.240 nan 0.000 0.448 259 c N 5.066 123.364 118.600 -0.503 0.000 2.264 259 c HA 0.461 5.031 4.570 0.000 0.000 0.324 259 c C 0.036 173.851 174.090 -0.458 0.000 1.267 259 c CA -0.507 55.336 56.329 -0.810 0.000 1.618 259 c CB -1.316 40.477 42.510 -1.194 0.000 2.278 259 c HN 0.973 nan 8.230 nan 0.000 0.499 260 H N 4.538 123.448 119.070 -0.266 0.000 2.562 260 H HA 0.392 4.948 4.556 0.000 0.000 0.314 260 H C -0.448 174.786 175.328 -0.157 0.000 1.079 260 H CA -0.115 55.841 56.048 -0.153 0.000 1.349 260 H CB 1.446 31.152 29.762 -0.092 0.000 1.432 260 H HN 0.487 nan 8.280 nan 0.000 0.479 261 V N 4.690 124.579 119.914 -0.041 0.000 2.357 261 V HA 0.176 4.296 4.120 0.000 0.000 0.284 261 V C -0.022 176.056 176.094 -0.027 0.000 1.018 261 V CA -0.705 61.554 62.300 -0.068 0.000 0.841 261 V CB 1.658 33.424 31.823 -0.095 0.000 0.991 261 V HN 0.732 nan 8.190 nan 0.000 0.437 262 Q N 3.297 123.078 119.800 -0.032 0.000 2.333 262 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 262 Q C -1.249 174.763 176.000 0.020 0.000 1.007 262 Q CA -0.531 55.267 55.803 -0.008 0.000 0.810 262 Q CB 2.303 31.029 28.738 -0.020 0.000 1.264 262 Q HN 0.886 nan 8.270 nan 0.000 0.452 263 H N 0.110 119.132 119.070 -0.079 0.000 3.046 263 H HA 0.081 4.637 4.556 0.000 0.000 0.361 263 H C 0.138 175.450 175.328 -0.026 0.000 1.235 263 H CA -0.377 55.627 56.048 -0.073 0.000 1.146 263 H CB 1.654 31.354 29.762 -0.105 0.000 1.859 263 H HN 0.665 nan 8.280 nan 0.000 0.548 264 E N 2.148 121.928 120.200 -0.700 0.000 2.085 264 E HA -0.127 4.223 4.350 0.000 0.000 0.194 264 E C 1.593 178.097 176.600 -0.160 0.000 0.994 264 E CA 1.523 57.688 56.400 -0.393 0.000 0.801 264 E CB -0.369 29.082 29.700 -0.415 0.000 0.743 264 E HN 0.829 nan 8.360 nan 0.000 0.453 265 G N 0.647 109.431 108.800 -0.027 0.000 2.534 265 G HA2 -0.060 3.900 3.960 0.000 0.000 0.217 265 G HA3 -0.060 3.900 3.960 0.000 0.000 0.217 265 G C 0.655 175.661 174.900 0.176 0.000 1.128 265 G CA -0.091 45.137 45.100 0.213 0.000 0.784 265 G HN 0.099 nan 8.290 nan 0.000 0.542 266 L N 1.076 122.398 121.223 0.166 0.000 2.313 266 L HA 0.209 4.549 4.340 0.000 0.000 0.282 266 L C -1.072 175.831 176.870 0.054 0.000 1.092 266 L CA -1.581 53.320 54.840 0.102 0.000 0.831 266 L CB 1.713 43.827 42.059 0.091 0.000 1.159 266 L HN -0.031 nan 8.230 nan 0.000 0.442 267 P HA -0.136 nan 4.420 nan 0.000 0.215 267 P C -0.466 176.846 177.300 0.021 0.000 1.153 267 P CA 1.292 64.410 63.100 0.030 0.000 0.853 267 P CB 0.128 31.846 31.700 0.029 0.000 0.788 268 K N -1.888 118.526 120.400 0.022 0.000 2.435 268 K HA 0.519 4.839 4.320 0.000 0.000 0.251 268 K C -3.221 173.391 176.600 0.020 0.000 0.954 268 K CA -2.499 53.798 56.287 0.017 0.000 0.820 268 K CB 1.384 33.893 32.500 0.015 0.000 1.292 268 K HN -0.315 nan 8.250 nan 0.000 0.436 269 P HA 0.086 nan 4.420 nan 0.000 0.267 269 P C -0.636 176.674 177.300 0.016 0.000 1.205 269 P CA -0.099 63.015 63.100 0.024 0.000 0.765 269 P CB 0.419 32.141 31.700 0.036 0.000 0.828 270 L N 2.771 123.992 121.223 -0.004 0.000 2.418 270 L HA 0.394 4.734 4.340 0.000 0.000 0.265 270 L C 0.568 177.380 176.870 -0.097 0.000 1.143 270 L CA 0.061 54.880 54.840 -0.035 0.000 0.809 270 L CB 0.733 42.772 42.059 -0.034 0.000 1.124 270 L HN 0.313 nan 8.230 nan 0.000 0.456 271 T N 3.279 117.748 114.554 -0.141 0.000 2.840 271 T HA 0.642 4.992 4.350 0.000 0.000 0.287 271 T C -0.570 174.020 174.700 -0.182 0.000 0.991 271 T CA -0.457 61.473 62.100 -0.283 0.000 0.964 271 T CB 1.534 70.199 68.868 -0.339 0.000 0.954 271 T HN 0.142 nan 8.240 nan 0.000 0.438 272 L N 2.764 123.867 121.223 -0.199 0.000 2.341 272 L HA 0.726 5.066 4.340 0.000 0.000 0.267 272 L C 0.240 177.100 176.870 -0.016 0.000 1.009 272 L CA -0.718 54.070 54.840 -0.087 0.000 0.819 272 L CB 1.854 43.873 42.059 -0.067 0.000 1.323 272 L HN 0.419 nan 8.230 nan 0.000 0.425 273 R N 0.203 120.756 120.500 0.089 0.000 2.836 273 R HA 0.294 4.634 4.340 0.000 0.000 0.269 273 R C -1.447 175.027 176.300 0.290 0.000 1.010 273 R CA -0.799 55.438 56.100 0.227 0.000 0.930 273 R CB 2.087 32.491 30.300 0.172 0.000 1.218 273 R HN 0.727 nan 8.270 nan 0.000 0.473 274 W N 3.399 124.829 121.300 0.217 0.000 2.308 274 W HA 0.052 4.712 4.660 -0.000 0.000 0.324 274 W C -1.015 175.562 176.519 0.096 0.000 1.387 274 W CA 0.261 57.707 57.345 0.168 0.000 1.250 274 W CB 0.772 30.331 29.460 0.165 0.000 1.257 274 W HN 0.387 nan 8.180 nan 0.000 0.554 275 E N 8.195 127.930 120.200 -0.774 0.000 2.081 275 E HA 0.244 4.594 4.350 0.000 0.000 0.281 275 E C -1.801 173.808 176.600 -1.650 0.000 0.986 275 E CA -1.657 54.203 56.400 -0.900 0.000 0.796 275 E CB 1.136 30.567 29.700 -0.447 0.000 1.085 275 E HN 0.329 nan 8.360 nan 0.000 0.398 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.665 63.100 -0.725 0.000 0.800 276 P CB 0.000 31.548 31.700 -0.253 0.000 0.726