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 1cnw_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.297 175.328 -0.052 0.000 0.993 4 H CA 0.000 56.032 56.048 -0.028 0.000 1.023 4 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 5 W N 1.776 123.142 121.300 0.111 0.000 2.274 5 W HA 0.428 5.105 4.660 0.029 0.000 0.345 5 W C -0.500 175.967 176.519 -0.088 0.000 1.265 5 W CA 0.640 57.986 57.345 0.003 0.000 1.293 5 W CB -0.170 29.151 29.460 -0.232 0.000 1.175 5 W HN 0.722 nan 8.180 nan 0.000 0.577 6 G N 2.216 111.075 108.800 0.099 0.000 2.588 6 G HA2 0.382 4.336 3.960 -0.011 0.000 0.281 6 G HA3 0.382 4.336 3.960 -0.011 0.000 0.281 6 G C -1.745 173.066 174.900 -0.149 0.000 1.223 6 G CA -0.718 44.221 45.100 -0.268 0.000 0.871 6 G HN 0.481 nan 8.290 nan 0.000 0.492 7 Y N 0.720 120.976 120.300 -0.074 0.000 2.641 7 Y HA 0.456 4.992 4.550 -0.023 0.000 0.248 7 Y C 1.602 177.429 175.900 -0.122 0.000 1.170 7 Y CA -0.230 57.834 58.100 -0.060 0.000 1.201 7 Y CB 0.917 39.341 38.460 -0.060 0.000 1.232 7 Y HN 0.651 nan 8.280 nan 0.000 0.537 8 G N 0.362 109.148 108.800 -0.025 0.000 2.621 8 G HA2 0.082 4.036 3.960 -0.011 0.000 0.271 8 G HA3 0.082 4.036 3.960 -0.011 0.000 0.271 8 G C 0.776 175.649 174.900 -0.044 0.000 1.236 8 G CA -0.424 44.663 45.100 -0.023 0.000 0.958 8 G HN 0.242 nan 8.290 nan 0.000 0.512 9 K N -1.466 118.878 120.400 -0.094 0.000 2.288 9 K HA -0.009 4.304 4.320 -0.011 0.000 0.201 9 K C 1.774 178.166 176.600 -0.347 0.000 1.048 9 K CA 0.992 57.151 56.287 -0.213 0.000 0.956 9 K CB -0.050 32.283 32.500 -0.278 0.000 0.746 9 K HN 0.679 nan 8.250 nan 0.000 0.461 10 H N -1.026 118.002 119.070 -0.069 0.000 2.595 10 H HA 0.077 4.625 4.556 -0.013 0.000 0.265 10 H C 0.492 175.518 175.328 -0.504 0.000 0.953 10 H CA 0.797 56.691 56.048 -0.255 0.000 1.197 10 H CB 0.451 30.124 29.762 -0.149 0.000 1.438 10 H HN 0.303 nan 8.280 nan 0.000 0.531 11 N N -0.195 118.409 118.700 -0.160 0.000 2.240 11 N HA 0.094 4.828 4.740 -0.011 0.000 0.240 11 N C 0.582 176.192 175.510 0.167 0.000 1.277 11 N CA 0.149 53.167 53.050 -0.053 0.000 0.873 11 N CB -0.032 38.454 38.487 -0.001 0.000 1.222 11 N HN 0.134 nan 8.380 nan 0.000 0.507 12 G N 1.373 110.226 108.800 0.089 0.000 2.683 12 G HA2 0.263 4.216 3.960 -0.011 0.000 0.260 12 G HA3 0.263 4.216 3.960 -0.011 0.000 0.260 12 G C -1.475 173.104 174.900 -0.533 0.000 1.238 12 G CA -0.964 44.088 45.100 -0.080 0.000 0.934 12 G HN -0.049 nan 8.290 nan 0.000 0.534 13 P HA -0.132 nan 4.420 nan 0.000 0.218 13 P C 1.738 178.558 177.300 -0.800 0.000 1.146 13 P CA 1.487 63.536 63.100 -1.751 0.000 0.813 13 P CB 0.156 31.140 31.700 -1.194 0.000 0.778 14 E N -1.413 118.527 120.200 -0.434 0.000 2.347 14 E HA -0.193 4.150 4.350 -0.011 0.000 0.196 14 E C 1.176 177.687 176.600 -0.148 0.000 1.008 14 E CA 1.207 57.449 56.400 -0.264 0.000 0.852 14 E CB -0.917 28.607 29.700 -0.293 0.000 0.783 14 E HN 0.458 nan 8.360 nan 0.000 0.505 15 H N -1.407 117.649 119.070 -0.025 0.000 2.648 15 H HA 0.064 4.615 4.556 -0.009 0.000 0.265 15 H C 1.112 176.521 175.328 0.135 0.000 0.961 15 H CA 0.027 56.111 56.048 0.061 0.000 1.185 15 H CB 0.042 29.838 29.762 0.057 0.000 1.449 15 H HN 0.202 nan 8.280 nan 0.000 0.523 16 W N 1.875 123.279 121.300 0.174 0.000 2.350 16 W HA -0.164 4.490 4.660 -0.010 0.000 0.289 16 W C 2.397 179.007 176.519 0.152 0.000 1.215 16 W CA 1.449 58.890 57.345 0.160 0.000 1.236 16 W CB -1.281 28.212 29.460 0.055 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.681 118.567 119.070 0.297 0.000 2.456 17 H HA -0.036 4.514 4.556 -0.010 0.000 0.296 17 H C 1.879 177.282 175.328 0.125 0.000 1.079 17 H CA 1.862 58.019 56.048 0.182 0.000 1.322 17 H CB -0.641 29.177 29.762 0.094 0.000 1.388 17 H HN 0.022 nan 8.280 nan 0.000 0.538 18 K N 0.162 120.228 120.400 -0.556 0.000 2.026 18 K HA -0.117 4.197 4.320 -0.011 0.000 0.208 18 K C 1.294 177.775 176.600 -0.198 0.000 1.048 18 K CA 1.655 57.717 56.287 -0.375 0.000 0.929 18 K CB 0.102 32.407 32.500 -0.325 0.000 0.713 18 K HN 0.482 nan 8.250 nan 0.000 0.439 19 D N -1.008 119.268 120.400 -0.208 0.000 2.366 19 D HA 0.035 4.669 4.640 -0.011 0.000 0.205 19 D C -0.363 175.477 176.300 -0.767 0.000 1.022 19 D CA 0.631 54.334 54.000 -0.496 0.000 0.868 19 D CB 0.526 40.963 40.800 -0.605 0.000 0.953 19 D HN 0.045 nan 8.370 nan 0.000 0.514 20 F N 0.846 120.789 119.950 -0.011 0.000 2.809 20 F HA 0.256 4.775 4.527 -0.013 0.000 0.369 20 F C -1.792 174.033 175.800 0.042 0.000 1.225 20 F CA -1.834 56.158 58.000 -0.013 0.000 1.201 20 F CB 1.795 40.745 39.000 -0.083 0.000 1.527 20 F HN -0.249 nan 8.300 nan 0.000 0.565 21 P HA -0.205 nan 4.420 nan 0.000 0.218 21 P C 1.927 179.312 177.300 0.141 0.000 1.146 21 P CA 1.305 64.489 63.100 0.140 0.000 0.813 21 P CB 0.700 32.448 31.700 0.080 0.000 0.778 22 I N -0.456 120.195 120.570 0.136 0.000 2.800 22 I HA -0.233 3.931 4.170 -0.011 0.000 0.266 22 I C 2.038 178.225 176.117 0.116 0.000 1.249 22 I CA 0.762 62.126 61.300 0.107 0.000 1.458 22 I CB -0.271 37.781 38.000 0.086 0.000 1.093 22 I HN -0.112 nan 8.210 nan 0.000 0.466 23 A N 0.519 123.440 122.820 0.168 0.000 2.084 23 A HA -0.211 4.102 4.320 -0.011 0.000 0.221 23 A C 1.869 179.523 177.584 0.117 0.000 1.161 23 A CA 1.481 53.624 52.037 0.177 0.000 0.653 23 A CB -0.317 18.852 19.000 0.282 0.000 0.802 23 A HN 0.492 nan 8.150 nan 0.000 0.457 24 K N -0.074 120.384 120.400 0.095 0.000 2.593 24 K HA 0.246 4.559 4.320 -0.011 0.000 0.208 24 K C 0.826 177.452 176.600 0.043 0.000 1.051 24 K CA 0.191 56.505 56.287 0.045 0.000 1.111 24 K CB 0.547 33.056 32.500 0.015 0.000 0.849 24 K HN 0.341 nan 8.250 nan 0.000 0.479 25 G N 1.115 109.949 108.800 0.058 0.000 2.570 25 G HA2 -0.027 3.927 3.960 -0.011 0.000 0.276 25 G HA3 -0.027 3.927 3.960 -0.011 0.000 0.276 25 G C 0.534 175.463 174.900 0.047 0.000 1.346 25 G CA -0.321 44.810 45.100 0.052 0.000 1.034 25 G HN 0.095 nan 8.290 nan 0.000 0.512 26 E N -0.596 119.634 120.200 0.049 0.000 2.474 26 E HA -0.000 4.343 4.350 -0.011 0.000 0.194 26 E C 1.072 177.714 176.600 0.070 0.000 1.041 26 E CA 0.205 56.635 56.400 0.050 0.000 0.874 26 E CB 0.339 30.065 29.700 0.044 0.000 0.914 26 E HN 0.619 nan 8.360 nan 0.000 0.498 27 R N 0.439 120.993 120.500 0.090 0.000 2.701 27 R HA 0.270 4.604 4.340 -0.011 0.000 0.281 27 R C -0.155 176.241 176.300 0.161 0.000 1.367 27 R CA -0.401 55.779 56.100 0.134 0.000 1.510 27 R CB 0.392 30.777 30.300 0.142 0.000 1.306 27 R HN -0.228 nan 8.270 nan 0.000 0.682 28 Q N 0.660 120.539 119.800 0.131 0.000 2.215 28 Q HA 0.450 4.783 4.340 -0.011 0.000 0.256 28 Q C -0.578 175.496 176.000 0.124 0.000 0.972 28 Q CA -0.646 55.233 55.803 0.127 0.000 0.889 28 Q CB 2.346 31.135 28.738 0.084 0.000 1.281 28 Q HN 0.292 nan 8.270 nan 0.000 0.456 29 S N 2.476 118.244 115.700 0.112 0.000 2.473 29 S HA 0.598 5.062 4.470 -0.011 0.000 0.307 29 S C -2.351 172.205 174.600 -0.074 0.000 1.094 29 S CA -1.097 57.116 58.200 0.022 0.000 1.070 29 S CB 1.853 65.097 63.200 0.073 0.000 1.019 29 S HN 0.397 nan 8.310 nan 0.000 0.480 30 P HA 0.573 nan 4.420 nan 0.000 0.280 30 P C -0.909 176.190 177.300 -0.334 0.000 1.272 30 P CA -0.556 62.170 63.100 -0.622 0.000 0.819 30 P CB 1.030 32.197 31.700 -0.889 0.000 1.122 31 V N -3.279 116.435 119.914 -0.334 0.000 3.160 31 V HA 0.613 4.726 4.120 -0.011 0.000 0.310 31 V C -0.988 175.027 176.094 -0.132 0.000 1.181 31 V CA -1.060 61.106 62.300 -0.225 0.000 1.047 31 V CB 1.623 33.218 31.823 -0.380 0.000 1.068 31 V HN 0.446 nan 8.190 nan 0.000 0.441 32 D N 0.679 120.991 120.400 -0.147 0.000 2.210 32 D HA 0.499 5.132 4.640 -0.011 0.000 0.249 32 D C -0.468 175.716 176.300 -0.192 0.000 1.078 32 D CA -0.255 53.670 54.000 -0.125 0.000 0.875 32 D CB 1.138 41.873 40.800 -0.108 0.000 1.175 32 D HN 0.666 nan 8.370 nan 0.000 0.440 33 I N 3.359 123.788 120.570 -0.234 0.000 2.291 33 I HA 0.130 4.293 4.170 -0.011 0.000 0.290 33 I C -0.086 175.823 176.117 -0.347 0.000 1.050 33 I CA -0.577 60.480 61.300 -0.405 0.000 1.245 33 I CB 0.930 38.486 38.000 -0.740 0.000 1.405 33 I HN 0.358 nan 8.210 nan 0.000 0.478 34 D N 5.319 125.571 120.400 -0.246 0.000 2.393 34 D HA 0.009 4.643 4.640 -0.011 0.000 0.232 34 D C 1.436 177.643 176.300 -0.155 0.000 1.192 34 D CA -0.250 53.667 54.000 -0.139 0.000 0.882 34 D CB 1.234 41.994 40.800 -0.067 0.000 1.038 34 D HN 0.653 nan 8.370 nan 0.000 0.499 35 T N 1.339 115.778 114.554 -0.193 0.000 2.977 35 T HA -0.170 4.174 4.350 -0.011 0.000 0.271 35 T C 1.302 175.858 174.700 -0.240 0.000 1.105 35 T CA 1.018 63.015 62.100 -0.171 0.000 1.116 35 T CB -0.257 68.543 68.868 -0.112 0.000 0.878 35 T HN 0.477 nan 8.240 nan 0.000 0.509 36 H N -0.109 118.976 119.070 0.025 0.000 2.544 36 H HA 0.215 4.765 4.556 -0.011 0.000 0.269 36 H C 1.744 177.080 175.328 0.013 0.000 0.970 36 H CA 1.067 57.130 56.048 0.025 0.000 1.219 36 H CB 0.194 29.964 29.762 0.014 0.000 1.421 36 H HN 0.398 nan 8.280 nan 0.000 0.555 37 T N 0.347 114.946 114.554 0.075 0.000 3.040 37 T HA 0.278 4.622 4.350 -0.011 0.000 0.250 37 T C 0.903 175.614 174.700 0.019 0.000 1.058 37 T CA 0.014 62.138 62.100 0.040 0.000 0.988 37 T CB 0.032 68.912 68.868 0.020 0.000 0.993 37 T HN 0.296 nan 8.240 nan 0.000 0.519 38 A N 1.985 124.812 122.820 0.012 0.000 2.477 38 A HA 0.442 4.755 4.320 -0.011 0.000 0.246 38 A C 0.394 178.007 177.584 0.047 0.000 1.078 38 A CA -0.050 52.010 52.037 0.039 0.000 0.770 38 A CB 0.266 19.327 19.000 0.102 0.000 1.011 38 A HN 0.003 nan 8.150 nan 0.000 0.494 39 K N 2.027 122.454 120.400 0.044 0.000 2.234 39 K HA 0.185 4.498 4.320 -0.011 0.000 0.277 39 K C -1.141 175.459 176.600 0.001 0.000 1.038 39 K CA -0.393 55.913 56.287 0.031 0.000 0.888 39 K CB 0.677 33.189 32.500 0.020 0.000 1.091 39 K HN 0.658 nan 8.250 nan 0.000 0.467 40 Y N 3.411 123.658 120.300 -0.089 0.000 2.537 40 Y HA 0.047 4.590 4.550 -0.011 0.000 0.339 40 Y C -0.247 175.604 175.900 -0.082 0.000 1.066 40 Y CA -0.018 58.003 58.100 -0.132 0.000 1.357 40 Y CB 0.436 38.815 38.460 -0.135 0.000 1.175 40 Y HN 0.439 nan 8.280 nan 0.000 0.525 41 D N 9.421 129.338 120.400 -0.805 0.000 2.453 41 D HA 0.258 4.892 4.640 -0.011 0.000 0.238 41 D C -2.065 173.728 176.300 -0.845 0.000 1.088 41 D CA -2.572 51.076 54.000 -0.587 0.000 0.854 41 D CB 1.815 42.449 40.800 -0.277 0.000 1.076 41 D HN 0.362 nan 8.370 nan 0.000 0.533 42 P HA -0.088 nan 4.420 nan 0.000 0.226 42 P C 1.005 178.200 177.300 -0.175 0.000 1.153 42 P CA 0.531 63.407 63.100 -0.373 0.000 0.777 42 P CB 0.215 31.911 31.700 -0.007 0.000 0.794 43 S N -1.506 114.098 115.700 -0.159 0.000 2.603 43 S HA 0.044 4.508 4.470 -0.011 0.000 0.220 43 S C 0.760 175.318 174.600 -0.070 0.000 0.967 43 S CA -0.331 57.820 58.200 -0.081 0.000 0.920 43 S CB -0.925 62.241 63.200 -0.057 0.000 0.773 43 S HN -0.065 nan 8.310 nan 0.000 0.529 44 L N 3.028 124.182 121.223 -0.116 0.000 2.361 44 L HA 0.419 4.752 4.340 -0.011 0.000 0.278 44 L C -0.007 176.860 176.870 -0.005 0.000 1.113 44 L CA 0.152 54.961 54.840 -0.051 0.000 0.849 44 L CB 0.548 42.533 42.059 -0.124 0.000 1.155 44 L HN 0.148 nan 8.230 nan 0.000 0.452 45 K N 6.248 126.673 120.400 0.041 0.000 2.202 45 K HA 0.341 4.655 4.320 -0.011 0.000 0.264 45 K C -2.217 174.451 176.600 0.113 0.000 1.010 45 K CA -1.376 54.940 56.287 0.047 0.000 0.940 45 K CB 0.150 32.661 32.500 0.019 0.000 0.983 45 K HN 0.440 nan 8.250 nan 0.000 0.475 46 P HA 0.057 nan 4.420 nan 0.000 0.275 46 P C -0.564 176.760 177.300 0.039 0.000 1.228 46 P CA -0.160 63.001 63.100 0.102 0.000 0.786 46 P CB 0.546 32.273 31.700 0.044 0.000 0.927 47 L N 1.306 122.543 121.223 0.025 0.000 2.452 47 L HA 0.216 4.550 4.340 -0.011 0.000 0.267 47 L C 1.099 177.893 176.870 -0.127 0.000 1.188 47 L CA 0.330 55.090 54.840 -0.133 0.000 0.821 47 L CB 0.353 42.285 42.059 -0.211 0.000 1.102 47 L HN 0.427 nan 8.230 nan 0.000 0.470 48 S N 1.874 117.473 115.700 -0.168 0.000 2.745 48 S HA 0.438 4.902 4.470 -0.011 0.000 0.283 48 S C -0.794 173.671 174.600 -0.225 0.000 1.170 48 S CA -0.645 57.460 58.200 -0.157 0.000 1.119 48 S CB 0.815 63.946 63.200 -0.115 0.000 1.035 48 S HN 0.263 nan 8.310 nan 0.000 0.483 49 V N 5.013 124.760 119.914 -0.279 0.000 2.334 49 V HA 0.406 4.520 4.120 -0.011 0.000 0.267 49 V C 0.066 175.916 176.094 -0.407 0.000 1.040 49 V CA -0.437 61.581 62.300 -0.470 0.000 0.866 49 V CB 1.077 32.539 31.823 -0.603 0.000 1.019 49 V HN 0.851 nan 8.190 nan 0.000 0.468 50 S N 5.406 120.930 115.700 -0.294 0.000 2.512 50 S HA 0.450 4.914 4.470 -0.011 0.000 0.291 50 S C -0.257 174.380 174.600 0.061 0.000 1.151 50 S CA -0.358 57.777 58.200 -0.107 0.000 1.120 50 S CB 0.063 63.238 63.200 -0.042 0.000 1.029 50 S HN 0.652 nan 8.310 nan 0.000 0.485 51 Y N 1.448 121.733 120.300 -0.025 0.000 2.660 51 Y HA 0.135 4.681 4.550 -0.008 0.000 0.254 51 Y C 1.681 177.579 175.900 -0.003 0.000 1.176 51 Y CA -1.629 56.458 58.100 -0.022 0.000 1.195 51 Y CB -0.325 38.114 38.460 -0.036 0.000 1.190 51 Y HN 0.558 nan 8.280 nan 0.000 0.535 52 D N -0.283 120.195 120.400 0.129 0.000 2.218 52 D HA -0.224 4.410 4.640 -0.011 0.000 0.204 52 D C 1.227 177.575 176.300 0.079 0.000 0.976 52 D CA 1.102 55.150 54.000 0.079 0.000 0.853 52 D CB 0.132 40.957 40.800 0.041 0.000 0.939 52 D HN 0.280 nan 8.370 nan 0.000 0.481 53 Q N 0.139 119.993 119.800 0.090 0.000 2.247 53 Q HA 0.358 4.692 4.340 -0.011 0.000 0.204 53 Q C -0.040 176.024 176.000 0.108 0.000 0.872 53 Q CA -0.130 55.723 55.803 0.082 0.000 0.951 53 Q CB 0.605 29.382 28.738 0.066 0.000 1.099 53 Q HN 0.357 nan 8.270 nan 0.000 0.501 54 A N 0.232 123.131 122.820 0.131 0.000 2.565 54 A HA 0.174 4.487 4.320 -0.011 0.000 0.237 54 A C -0.138 177.607 177.584 0.269 0.000 1.053 54 A CA 0.514 52.662 52.037 0.186 0.000 0.755 54 A CB 0.193 19.265 19.000 0.119 0.000 0.980 54 A HN 0.211 nan 8.150 nan 0.000 0.506 55 T N 2.819 117.574 114.554 0.335 0.000 2.963 55 T HA 0.435 4.779 4.350 -0.011 0.000 0.343 55 T C 0.293 175.066 174.700 0.121 0.000 1.146 55 T CA -0.003 62.218 62.100 0.201 0.000 1.016 55 T CB 0.363 69.303 68.868 0.120 0.000 1.046 55 T HN 0.927 nan 8.240 nan 0.000 0.496 56 S N 3.366 119.010 115.700 -0.094 0.000 2.584 56 S HA 0.528 4.992 4.470 -0.011 0.000 0.273 56 S C 0.839 175.293 174.600 -0.244 0.000 1.311 56 S CA -0.843 56.991 58.200 -0.610 0.000 1.034 56 S CB 0.921 63.797 63.200 -0.540 0.000 0.939 56 S HN 0.573 nan 8.310 nan 0.000 0.513 57 L N 0.716 121.799 121.223 -0.233 0.000 2.588 57 L HA 0.398 4.732 4.340 -0.011 0.000 0.194 57 L C 0.760 177.608 176.870 -0.037 0.000 1.070 57 L CA -0.084 54.696 54.840 -0.100 0.000 0.852 57 L CB 0.024 42.032 42.059 -0.086 0.000 1.199 57 L HN 0.876 nan 8.230 nan 0.000 0.486 58 R N -0.655 119.813 120.500 -0.054 0.000 2.741 58 R HA 0.570 4.903 4.340 -0.011 0.000 0.274 58 R C -1.479 174.747 176.300 -0.124 0.000 1.029 58 R CA -0.647 55.447 56.100 -0.009 0.000 0.880 58 R CB 1.568 31.845 30.300 -0.039 0.000 1.264 58 R HN -0.026 nan 8.270 nan 0.000 0.465 59 I N 1.222 121.687 120.570 -0.175 0.000 2.545 59 I HA 0.664 4.828 4.170 -0.011 0.000 0.292 59 I C -1.764 174.238 176.117 -0.191 0.000 1.040 59 I CA -1.488 59.618 61.300 -0.324 0.000 1.068 59 I CB 1.979 39.591 38.000 -0.645 0.000 1.251 59 I HN 0.719 nan 8.210 nan 0.000 0.424 60 L N 7.511 128.649 121.223 -0.142 0.000 2.455 60 L HA 0.530 4.864 4.340 -0.011 0.000 0.264 60 L C -1.477 175.361 176.870 -0.054 0.000 0.968 60 L CA -0.350 54.433 54.840 -0.096 0.000 0.827 60 L CB 1.835 43.838 42.059 -0.094 0.000 1.317 60 L HN 0.620 nan 8.230 nan 0.000 0.407 61 N N 2.662 121.331 118.700 -0.051 0.000 2.420 61 N HA 0.173 4.907 4.740 -0.011 0.000 0.249 61 N C -0.160 175.312 175.510 -0.064 0.000 1.033 61 N CA -0.193 52.844 53.050 -0.021 0.000 0.944 61 N CB 0.708 39.185 38.487 -0.017 0.000 1.113 61 N HN 0.788 nan 8.380 nan 0.000 0.502 62 N N 3.106 121.727 118.700 -0.132 0.000 2.268 62 N HA 0.152 4.886 4.740 -0.011 0.000 0.204 62 N C 1.034 176.430 175.510 -0.191 0.000 1.124 62 N CA 0.331 53.261 53.050 -0.200 0.000 0.838 62 N CB 0.023 38.325 38.487 -0.308 0.000 0.994 62 N HN 0.646 nan 8.380 nan 0.000 0.489 63 G N 0.533 109.287 108.800 -0.077 0.000 2.199 63 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.254 63 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.254 63 G C 0.654 175.687 174.900 0.222 0.000 0.982 63 G CA 0.610 45.747 45.100 0.061 0.000 0.632 63 G HN 0.735 nan 8.290 nan 0.000 0.529 64 H N -1.439 117.734 119.070 0.171 0.000 3.643 64 H HA 0.710 5.272 4.556 0.009 0.000 0.256 64 H C 0.774 176.249 175.328 0.245 0.000 1.107 64 H CA 0.916 57.146 56.048 0.303 0.000 1.175 64 H CB 0.320 30.201 29.762 0.198 0.000 1.519 64 H HN 1.472 nan 8.280 nan 0.000 0.565 65 A N 1.151 123.964 122.820 -0.011 0.000 2.457 65 A HA 0.470 4.784 4.320 -0.011 0.000 0.305 65 A C -2.033 175.583 177.584 0.053 0.000 1.110 65 A CA -0.623 51.425 52.037 0.017 0.000 0.616 65 A CB 0.400 19.349 19.000 -0.084 0.000 1.371 65 A HN 0.241 nan 8.150 nan 0.000 0.525 66 F N 0.291 120.278 119.950 0.060 0.000 2.520 66 F HA 0.782 5.291 4.527 -0.031 0.000 0.322 66 F C -0.545 175.227 175.800 -0.047 0.000 1.103 66 F CA -0.831 57.130 58.000 -0.064 0.000 0.926 66 F CB 1.309 40.227 39.000 -0.136 0.000 1.154 66 F HN 0.512 nan 8.300 nan 0.000 0.453 67 N N 2.196 120.878 118.700 -0.031 0.000 2.314 67 N HA 0.612 5.346 4.740 -0.011 0.000 0.304 67 N C -1.736 173.628 175.510 -0.244 0.000 1.073 67 N CA -1.067 51.906 53.050 -0.128 0.000 0.822 67 N CB 2.803 41.231 38.487 -0.099 0.000 1.280 67 N HN 0.437 nan 8.380 nan 0.000 0.489 68 V N 2.145 121.773 119.914 -0.476 0.000 2.334 68 V HA 0.217 4.331 4.120 -0.011 0.000 0.281 68 V C -0.224 175.639 176.094 -0.386 0.000 1.016 68 V CA -0.536 61.381 62.300 -0.639 0.000 0.832 68 V CB 0.978 32.130 31.823 -1.119 0.000 0.999 68 V HN 0.662 nan 8.190 nan 0.000 0.439 69 E N 4.035 124.059 120.200 -0.292 0.000 2.242 69 E HA 0.639 4.983 4.350 -0.011 0.000 0.275 69 E C -1.339 175.103 176.600 -0.263 0.000 1.002 69 E CA -0.375 55.947 56.400 -0.130 0.000 0.841 69 E CB 1.783 31.422 29.700 -0.102 0.000 1.109 69 E HN 0.485 nan 8.360 nan 0.000 0.394 70 F N 0.519 120.453 119.950 -0.027 0.000 2.579 70 F HA 0.179 4.700 4.527 -0.010 0.000 0.324 70 F C 0.146 175.964 175.800 0.030 0.000 1.058 70 F CA -1.086 56.922 58.000 0.013 0.000 0.944 70 F CB 1.395 40.395 39.000 -0.000 0.000 1.245 70 F HN 0.315 nan 8.300 nan 0.000 0.477 71 D N 1.491 122.018 120.400 0.210 0.000 2.339 71 D HA 0.100 4.734 4.640 -0.011 0.000 0.256 71 D C -0.237 176.174 176.300 0.184 0.000 1.214 71 D CA -0.079 54.013 54.000 0.152 0.000 0.877 71 D CB 0.502 41.367 40.800 0.108 0.000 1.111 71 D HN 0.547 nan 8.370 nan 0.000 0.478 72 D N 1.180 121.700 120.400 0.199 0.000 2.696 72 D HA -0.024 4.610 4.640 -0.011 0.000 0.269 72 D C 0.438 176.897 176.300 0.266 0.000 1.319 72 D CA -0.297 53.847 54.000 0.241 0.000 0.826 72 D CB -0.416 40.613 40.800 0.381 0.000 1.086 72 D HN 0.183 nan 8.370 nan 0.000 0.481 73 S N -1.035 114.774 115.700 0.182 0.000 2.558 73 S HA 0.108 4.571 4.470 -0.011 0.000 0.217 73 S C 0.665 175.339 174.600 0.124 0.000 0.975 73 S CA -0.044 58.251 58.200 0.158 0.000 0.912 73 S CB 0.043 63.308 63.200 0.108 0.000 0.776 73 S HN 0.313 nan 8.310 nan 0.000 0.526 74 Q N -0.059 119.800 119.800 0.099 0.000 2.482 74 Q HA 0.288 4.622 4.340 -0.011 0.000 0.286 74 Q C -1.853 174.164 176.000 0.029 0.000 1.007 74 Q CA -0.895 54.943 55.803 0.058 0.000 0.801 74 Q CB 1.010 29.778 28.738 0.049 0.000 1.455 74 Q HN -0.030 nan 8.270 nan 0.000 0.398 75 D N 1.588 121.987 120.400 -0.001 0.000 2.817 75 D HA -0.006 4.627 4.640 -0.011 0.000 0.226 75 D C 0.471 176.776 176.300 0.008 0.000 1.080 75 D CA 0.684 54.670 54.000 -0.024 0.000 1.114 75 D CB 0.175 40.954 40.800 -0.035 0.000 1.159 75 D HN 0.281 nan 8.370 nan 0.000 0.449 76 K N 0.189 120.606 120.400 0.029 0.000 1.991 76 K HA 0.080 4.394 4.320 -0.011 0.000 0.207 76 K C 0.782 177.423 176.600 0.069 0.000 1.045 76 K CA 0.702 57.021 56.287 0.054 0.000 0.937 76 K CB 0.313 32.861 32.500 0.079 0.000 0.720 76 K HN 0.127 nan 8.250 nan 0.000 0.438 77 A N 1.515 124.374 122.820 0.064 0.000 2.332 77 A HA 0.505 4.819 4.320 -0.011 0.000 0.300 77 A C -0.652 177.033 177.584 0.168 0.000 1.153 77 A CA -0.688 51.430 52.037 0.136 0.000 0.764 77 A CB 1.024 19.994 19.000 -0.051 0.000 1.174 77 A HN 0.067 nan 8.150 nan 0.000 0.467 78 V N 0.835 120.879 119.914 0.218 0.000 3.078 78 V HA 0.814 4.927 4.120 -0.011 0.000 0.311 78 V C -1.025 175.105 176.094 0.059 0.000 1.138 78 V CA -0.955 61.430 62.300 0.140 0.000 1.007 78 V CB 1.920 33.753 31.823 0.017 0.000 1.045 78 V HN 0.900 nan 8.190 nan 0.000 0.432 79 L N 3.198 124.406 121.223 -0.025 0.000 2.341 79 L HA 0.775 5.109 4.340 -0.011 0.000 0.278 79 L C -0.533 176.240 176.870 -0.160 0.000 1.005 79 L CA -0.405 54.297 54.840 -0.230 0.000 0.818 79 L CB 1.658 43.353 42.059 -0.607 0.000 1.259 79 L HN 1.145 nan 8.230 nan 0.000 0.418 80 K N 2.909 123.203 120.400 -0.176 0.000 2.507 80 K HA 0.836 5.150 4.320 -0.011 0.000 0.284 80 K C -0.134 176.376 176.600 -0.150 0.000 1.038 80 K CA -0.300 55.915 56.287 -0.119 0.000 0.903 80 K CB 1.579 34.043 32.500 -0.061 0.000 1.531 80 K HN 0.701 nan 8.250 nan 0.000 0.430 81 G N -0.497 108.239 108.800 -0.106 0.000 2.593 81 G HA2 0.173 4.127 3.960 -0.011 0.000 0.237 81 G HA3 0.173 4.127 3.960 -0.011 0.000 0.237 81 G C 0.536 175.356 174.900 -0.134 0.000 1.312 81 G CA 0.321 45.365 45.100 -0.093 0.000 0.896 81 G HN 1.805 nan 8.290 nan 0.000 0.574 82 G N -0.998 107.746 108.800 -0.093 0.000 2.564 82 G HA2 0.041 3.995 3.960 -0.011 0.000 0.273 82 G HA3 0.041 3.995 3.960 -0.011 0.000 0.273 82 G C -0.431 174.445 174.900 -0.040 0.000 1.242 82 G CA 1.332 46.367 45.100 -0.109 0.000 0.951 82 G HN 1.550 nan 8.290 nan 0.000 0.564 83 P HA 0.150 nan 4.420 nan 0.000 0.237 83 P C 0.933 178.196 177.300 -0.062 0.000 1.178 83 P CA 0.545 63.631 63.100 -0.024 0.000 0.766 83 P CB -0.012 31.687 31.700 -0.002 0.000 0.876 84 L N 0.360 121.508 121.223 -0.124 0.000 2.439 84 L HA 0.335 4.669 4.340 -0.011 0.000 0.261 84 L C 0.458 177.328 176.870 0.001 0.000 1.153 84 L CA -0.067 54.716 54.840 -0.095 0.000 0.808 84 L CB 0.309 42.224 42.059 -0.239 0.000 1.126 84 L HN -0.177 nan 8.230 nan 0.000 0.460 85 D N 1.372 121.823 120.400 0.084 0.000 2.696 85 D HA 0.521 5.154 4.640 -0.011 0.000 0.251 85 D C 0.123 176.478 176.300 0.091 0.000 1.188 85 D CA 0.210 54.245 54.000 0.059 0.000 0.876 85 D CB 2.157 42.980 40.800 0.039 0.000 1.334 85 D HN 0.771 nan 8.370 nan 0.000 0.540 86 G N 1.795 110.615 108.800 0.033 0.000 2.685 86 G HA2 -0.161 3.793 3.960 -0.011 0.000 0.387 86 G HA3 -0.161 3.793 3.960 -0.011 0.000 0.387 86 G C -0.482 174.437 174.900 0.032 0.000 1.324 86 G CA -0.861 44.228 45.100 -0.018 0.000 0.878 86 G HN 0.427 nan 8.290 nan 0.000 0.527 87 T N 0.603 115.114 114.554 -0.072 0.000 2.867 87 T HA 0.629 4.972 4.350 -0.011 0.000 0.282 87 T C -1.018 173.587 174.700 -0.159 0.000 1.000 87 T CA 0.078 62.147 62.100 -0.052 0.000 1.042 87 T CB 1.256 70.060 68.868 -0.106 0.000 0.973 87 T HN 0.508 nan 8.240 nan 0.000 0.465 88 Y N 1.498 121.689 120.300 -0.182 0.000 2.331 88 Y HA 0.463 5.005 4.550 -0.012 0.000 0.334 88 Y C 0.626 176.426 175.900 -0.167 0.000 0.960 88 Y CA -1.087 56.898 58.100 -0.192 0.000 1.130 88 Y CB 1.293 39.663 38.460 -0.150 0.000 1.164 88 Y HN 0.372 nan 8.280 nan 0.000 0.458 89 R N 2.649 122.978 120.500 -0.285 0.000 2.297 89 R HA 0.405 4.738 4.340 -0.011 0.000 0.308 89 R C -0.889 175.329 176.300 -0.137 0.000 1.029 89 R CA -1.106 54.823 56.100 -0.286 0.000 0.929 89 R CB 1.227 31.156 30.300 -0.619 0.000 1.046 89 R HN 0.544 nan 8.270 nan 0.000 0.461 90 L N 4.049 125.239 121.223 -0.055 0.000 2.455 90 L HA 0.071 4.405 4.340 -0.011 0.000 0.272 90 L C 0.529 177.325 176.870 -0.124 0.000 1.174 90 L CA 0.853 55.481 54.840 -0.353 0.000 0.869 90 L CB 0.528 42.241 42.059 -0.577 0.000 1.130 90 L HN 0.821 nan 8.230 nan 0.000 0.474 91 I N 2.149 122.711 120.570 -0.014 0.000 3.565 91 I HA 0.198 4.361 4.170 -0.011 0.000 0.287 91 I C -0.311 175.893 176.117 0.145 0.000 1.193 91 I CA 0.062 61.458 61.300 0.160 0.000 1.402 91 I CB 0.288 38.430 38.000 0.236 0.000 1.284 91 I HN 0.892 nan 8.210 nan 0.000 0.454 92 Q N 0.423 120.275 119.800 0.086 0.000 2.633 92 Q HA 0.401 4.735 4.340 -0.011 0.000 0.289 92 Q C -1.261 174.808 176.000 0.115 0.000 0.940 92 Q CA -0.791 55.090 55.803 0.129 0.000 0.785 92 Q CB 1.428 30.196 28.738 0.050 0.000 1.467 92 Q HN 0.171 nan 8.270 nan 0.000 0.401 93 F N -1.107 118.897 119.950 0.090 0.000 2.599 93 F HA 0.928 5.453 4.527 -0.004 0.000 0.311 93 F C -0.910 174.833 175.800 -0.094 0.000 1.076 93 F CA -0.549 57.397 58.000 -0.090 0.000 0.937 93 F CB 1.969 40.894 39.000 -0.125 0.000 1.282 93 F HN 0.889 nan 8.300 nan 0.000 0.460 94 H N -0.368 118.731 119.070 0.048 0.000 2.948 94 H HA 0.614 5.168 4.556 -0.004 0.000 0.315 94 H C -2.302 172.799 175.328 -0.378 0.000 1.360 94 H CA -1.044 54.892 56.048 -0.186 0.000 1.125 94 H CB 1.688 31.368 29.762 -0.136 0.000 1.844 94 H HN 0.659 nan 8.280 nan 0.000 0.529 95 F N -0.160 119.755 119.950 -0.060 0.000 2.631 95 F HA 0.506 5.022 4.527 -0.018 0.000 0.328 95 F C 0.063 175.893 175.800 0.051 0.000 1.067 95 F CA -0.636 57.425 58.000 0.102 0.000 0.969 95 F CB 1.919 41.077 39.000 0.264 0.000 1.332 95 F HN 0.433 nan 8.300 nan 0.000 0.490 96 H N 0.126 119.554 119.070 0.597 0.000 2.689 96 H HA 0.327 4.879 4.556 -0.005 0.000 0.346 96 H C -1.589 174.084 175.328 0.576 0.000 1.037 96 H CA -0.925 55.333 56.048 0.350 0.000 1.234 96 H CB 1.969 31.901 29.762 0.283 0.000 1.572 96 H HN 0.807 nan 8.280 nan 0.000 0.524 97 W N 1.830 123.406 121.300 0.460 0.000 3.047 97 W HA 0.717 5.359 4.660 -0.029 0.000 0.341 97 W C -0.743 176.016 176.519 0.399 0.000 1.225 97 W CA -1.346 56.235 57.345 0.395 0.000 1.150 97 W CB 0.620 30.331 29.460 0.418 0.000 1.470 97 W HN 0.678 nan 8.180 nan 0.000 0.578 98 G N -0.247 108.866 108.800 0.523 0.000 2.667 98 G HA2 0.424 4.378 3.960 -0.011 0.000 0.310 98 G HA3 0.424 4.378 3.960 -0.011 0.000 0.310 98 G C 0.252 175.395 174.900 0.406 0.000 1.259 98 G CA -0.438 44.928 45.100 0.442 0.000 1.019 98 G HN 0.895 nan 8.290 nan 0.000 0.496 99 S N -1.344 114.546 115.700 0.318 0.000 2.496 99 S HA 0.214 4.678 4.470 -0.011 0.000 0.224 99 S C 0.592 175.307 174.600 0.191 0.000 0.996 99 S CA 0.328 58.673 58.200 0.243 0.000 0.927 99 S CB -0.164 63.153 63.200 0.195 0.000 0.774 99 S HN 0.202 nan 8.310 nan 0.000 0.524 100 L N 1.234 122.566 121.223 0.181 0.000 2.376 100 L HA 0.518 4.851 4.340 -0.011 0.000 0.258 100 L C 0.121 177.053 176.870 0.103 0.000 1.013 100 L CA -0.487 54.425 54.840 0.121 0.000 0.822 100 L CB 1.128 43.246 42.059 0.097 0.000 1.388 100 L HN -0.083 nan 8.230 nan 0.000 0.413 101 D N 1.168 121.607 120.400 0.065 0.000 2.263 101 D HA -0.070 4.564 4.640 -0.011 0.000 0.208 101 D C 1.712 178.024 176.300 0.019 0.000 0.971 101 D CA 1.377 55.403 54.000 0.044 0.000 0.867 101 D CB 0.249 41.063 40.800 0.024 0.000 0.929 101 D HN 0.845 nan 8.370 nan 0.000 0.492 102 G N -0.188 108.616 108.800 0.007 0.000 2.920 102 G HA2 -0.033 3.920 3.960 -0.011 0.000 0.208 102 G HA3 -0.033 3.920 3.960 -0.011 0.000 0.208 102 G C 0.473 175.330 174.900 -0.072 0.000 1.159 102 G CA 0.043 45.121 45.100 -0.037 0.000 0.784 102 G HN 0.377 nan 8.290 nan 0.000 0.535 103 Q N -3.282 116.488 119.800 -0.049 0.000 2.511 103 Q HA 0.605 4.939 4.340 -0.011 0.000 0.289 103 Q C 0.101 176.010 176.000 -0.153 0.000 1.021 103 Q CA -0.484 55.211 55.803 -0.179 0.000 0.785 103 Q CB 1.599 30.290 28.738 -0.077 0.000 1.472 103 Q HN 0.358 nan 8.270 nan 0.000 0.411 104 G N 0.619 109.124 108.800 -0.492 0.000 3.345 104 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.199 104 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.199 104 G C 0.100 174.917 174.900 -0.138 0.000 1.057 104 G CA 0.069 45.037 45.100 -0.220 0.000 0.865 104 G HN 1.169 nan 8.290 nan 0.000 0.449 105 S N 0.526 116.182 115.700 -0.073 0.000 2.593 105 S HA 0.557 5.021 4.470 -0.011 0.000 0.269 105 S C 0.886 175.492 174.600 0.011 0.000 1.334 105 S CA 0.738 59.037 58.200 0.165 0.000 1.015 105 S CB 1.975 65.439 63.200 0.439 0.000 0.912 105 S HN 0.374 nan 8.310 nan 0.000 0.541 106 E N 0.758 121.054 120.200 0.159 0.000 2.065 106 E HA 0.030 4.374 4.350 -0.011 0.000 0.191 106 E C -0.042 176.532 176.600 -0.044 0.000 0.960 106 E CA 0.546 56.970 56.400 0.040 0.000 0.824 106 E CB -0.178 29.506 29.700 -0.027 0.000 0.793 106 E HN 0.783 nan 8.360 nan 0.000 0.459 107 H N 0.442 119.613 119.070 0.169 0.000 2.615 107 H HA 0.150 4.699 4.556 -0.011 0.000 0.363 107 H C 0.064 175.544 175.328 0.253 0.000 1.148 107 H CA 0.368 56.518 56.048 0.171 0.000 1.401 107 H CB 1.031 30.930 29.762 0.228 0.000 1.461 107 H HN 0.024 nan 8.280 nan 0.000 0.588 108 T N -1.061 113.608 114.554 0.191 0.000 2.907 108 T HA 0.601 4.944 4.350 -0.011 0.000 0.292 108 T C -0.894 173.773 174.700 -0.055 0.000 1.043 108 T CA -1.010 61.099 62.100 0.014 0.000 1.003 108 T CB 1.192 70.015 68.868 -0.074 0.000 1.084 108 T HN 0.273 nan 8.240 nan 0.000 0.483 109 V N 2.552 122.380 119.914 -0.144 0.000 2.378 109 V HA 0.354 4.467 4.120 -0.011 0.000 0.288 109 V C -0.409 175.603 176.094 -0.137 0.000 1.016 109 V CA -0.622 61.573 62.300 -0.176 0.000 0.840 109 V CB 0.806 32.557 31.823 -0.121 0.000 0.994 109 V HN 1.124 nan 8.190 nan 0.000 0.431 110 D N 4.908 125.226 120.400 -0.135 0.000 2.686 110 D HA -0.176 4.458 4.640 -0.011 0.000 0.235 110 D C 1.001 177.252 176.300 -0.081 0.000 1.160 110 D CA 0.809 54.762 54.000 -0.078 0.000 0.645 110 D CB -0.421 40.361 40.800 -0.030 0.000 1.039 110 D HN 0.821 nan 8.370 nan 0.000 0.423 111 K N -2.577 117.765 120.400 -0.096 0.000 3.426 111 K HA -0.271 4.043 4.320 -0.011 0.000 0.315 111 K C 0.532 177.053 176.600 -0.132 0.000 1.293 111 K CA 1.249 57.478 56.287 -0.097 0.000 0.955 111 K CB -1.322 31.135 32.500 -0.072 0.000 1.238 111 K HN 0.609 nan 8.250 nan 0.000 0.441 112 K N 2.127 122.423 120.400 -0.172 0.000 2.258 112 K HA 0.178 4.492 4.320 -0.011 0.000 0.284 112 K C -0.413 175.986 176.600 -0.335 0.000 1.051 112 K CA -0.162 55.968 56.287 -0.263 0.000 0.923 112 K CB 0.626 32.932 32.500 -0.323 0.000 1.046 112 K HN -0.036 nan 8.250 nan 0.000 0.474 113 K N 3.249 123.444 120.400 -0.341 0.000 2.156 113 K HA 0.218 4.532 4.320 -0.011 0.000 0.271 113 K C -0.961 175.410 176.600 -0.382 0.000 0.995 113 K CA -0.625 55.482 56.287 -0.300 0.000 0.890 113 K CB 0.967 33.295 32.500 -0.288 0.000 1.073 113 K HN 0.392 nan 8.250 nan 0.000 0.454 114 Y N -0.185 120.018 120.300 -0.162 0.000 2.519 114 Y HA 0.232 4.775 4.550 -0.012 0.000 0.324 114 Y C 1.328 177.229 175.900 0.001 0.000 1.214 114 Y CA -0.331 57.733 58.100 -0.060 0.000 1.260 114 Y CB 1.282 39.747 38.460 0.009 0.000 1.311 114 Y HN 0.737 nan 8.280 nan 0.000 0.505 115 A N 0.951 123.906 122.820 0.225 0.000 1.969 115 A HA 0.326 4.639 4.320 -0.011 0.000 0.218 115 A C 0.821 178.559 177.584 0.256 0.000 1.169 115 A CA 1.740 53.880 52.037 0.172 0.000 0.635 115 A CB -0.538 18.538 19.000 0.127 0.000 0.810 115 A HN 0.759 nan 8.150 nan 0.000 0.445 116 A N -1.877 121.142 122.820 0.332 0.000 2.581 116 A HA 0.685 4.999 4.320 -0.011 0.000 0.290 116 A C -1.025 176.832 177.584 0.456 0.000 1.119 116 A CA -0.222 52.084 52.037 0.448 0.000 0.670 116 A CB 0.795 20.100 19.000 0.509 0.000 1.280 116 A HN 0.215 nan 8.150 nan 0.000 0.425 117 E N -0.125 120.358 120.200 0.473 0.000 2.291 117 E HA 0.473 4.817 4.350 -0.011 0.000 0.276 117 E C -2.063 174.609 176.600 0.121 0.000 0.896 117 E CA -0.634 55.934 56.400 0.280 0.000 0.774 117 E CB 1.751 31.585 29.700 0.223 0.000 1.227 117 E HN 0.728 nan 8.360 nan 0.000 0.413 118 L N 4.721 125.928 121.223 -0.026 0.000 2.292 118 L HA 0.421 4.755 4.340 -0.011 0.000 0.284 118 L C -1.450 175.297 176.870 -0.206 0.000 1.065 118 L CA 0.003 54.620 54.840 -0.371 0.000 0.806 118 L CB 0.761 42.614 42.059 -0.344 0.000 1.175 118 L HN 0.621 nan 8.230 nan 0.000 0.431 119 H N 5.549 124.440 119.070 -0.298 0.000 2.646 119 H HA 0.466 5.015 4.556 -0.012 0.000 0.328 119 H C -1.012 174.156 175.328 -0.267 0.000 0.998 119 H CA -0.825 55.100 56.048 -0.204 0.000 1.225 119 H CB 1.412 31.088 29.762 -0.144 0.000 1.457 119 H HN 0.504 nan 8.280 nan 0.000 0.505 120 L N 4.699 125.932 121.223 0.016 0.000 2.272 120 L HA 0.254 4.587 4.340 -0.011 0.000 0.284 120 L C -0.462 176.374 176.870 -0.058 0.000 1.045 120 L CA -0.703 54.127 54.840 -0.017 0.000 0.842 120 L CB 0.961 43.063 42.059 0.072 0.000 1.224 120 L HN 0.377 nan 8.230 nan 0.000 0.430 121 V N 2.626 122.477 119.914 -0.105 0.000 2.461 121 V HA 0.320 4.433 4.120 -0.011 0.000 0.275 121 V C -0.336 175.688 176.094 -0.116 0.000 1.047 121 V CA -0.546 61.758 62.300 0.007 0.000 0.955 121 V CB 0.595 32.512 31.823 0.158 0.000 0.988 121 V HN 0.619 nan 8.190 nan 0.000 0.471 122 H N 3.204 122.366 119.070 0.153 0.000 2.821 122 H HA 0.682 5.233 4.556 -0.008 0.000 0.373 122 H C -0.819 174.745 175.328 0.393 0.000 1.165 122 H CA -0.729 55.435 56.048 0.194 0.000 1.154 122 H CB 1.699 31.528 29.762 0.111 0.000 1.765 122 H HN 0.792 nan 8.280 nan 0.000 0.549 123 W N 0.971 122.509 121.300 0.396 0.000 2.785 123 W HA 0.412 5.065 4.660 -0.011 0.000 0.333 123 W C -0.811 175.703 176.519 -0.008 0.000 1.062 123 W CA -0.922 56.578 57.345 0.258 0.000 1.233 123 W CB 0.950 30.578 29.460 0.280 0.000 1.413 123 W HN 0.465 nan 8.180 nan 0.000 0.489 124 N N 3.536 122.154 118.700 -0.137 0.000 2.429 124 N HA -0.017 4.716 4.740 -0.011 0.000 0.271 124 N C 0.739 176.128 175.510 -0.202 0.000 1.272 124 N CA 0.663 53.295 53.050 -0.698 0.000 0.921 124 N CB 0.768 38.926 38.487 -0.549 0.000 1.128 124 N HN 0.543 nan 8.380 nan 0.000 0.481 128 Y N 1.868 122.214 120.300 0.077 0.000 2.466 128 Y HA 0.336 4.879 4.550 -0.011 0.000 0.272 128 Y C 1.879 177.827 175.900 0.080 0.000 1.169 128 Y CA 0.709 58.846 58.100 0.063 0.000 1.285 128 Y CB 0.837 39.315 38.460 0.030 0.000 1.078 128 Y HN 0.478 nan 8.280 nan 0.000 0.523 129 G N 0.568 109.524 108.800 0.260 0.000 2.507 129 G HA2 -0.367 3.586 3.960 -0.011 0.000 0.240 129 G HA3 -0.367 3.586 3.960 -0.011 0.000 0.240 129 G C -0.026 174.948 174.900 0.123 0.000 1.119 129 G CA 0.872 46.100 45.100 0.213 0.000 0.664 129 G HN 0.516 nan 8.290 nan 0.000 0.516 130 D N -2.010 118.309 120.400 -0.136 0.000 2.596 130 D HA 0.575 5.208 4.640 -0.011 0.000 0.262 130 D C 0.547 176.375 176.300 -0.787 0.000 1.210 130 D CA -0.411 53.263 54.000 -0.544 0.000 0.873 130 D CB 0.030 40.680 40.800 -0.250 0.000 1.408 130 D HN 0.217 nan 8.370 nan 0.000 0.441 131 F N 0.772 120.024 119.950 -1.162 0.000 2.186 131 F HA 0.112 4.635 4.527 -0.007 0.000 0.299 131 F C 2.110 177.689 175.800 -0.368 0.000 1.090 131 F CA 2.198 59.672 58.000 -0.877 0.000 1.307 131 F CB -0.320 38.203 39.000 -0.794 0.000 1.019 131 F HN 0.501 nan 8.300 nan 0.000 0.489 132 G N 0.574 109.231 108.800 -0.238 0.000 2.418 132 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.217 132 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.217 132 G C 1.745 176.501 174.900 -0.241 0.000 1.158 132 G CA 0.676 45.663 45.100 -0.188 0.000 0.771 132 G HN 0.197 nan 8.290 nan 0.000 0.545 133 K N 0.832 121.105 120.400 -0.211 0.000 2.103 133 K HA 0.144 4.457 4.320 -0.011 0.000 0.204 133 K C 2.844 179.293 176.600 -0.253 0.000 1.052 133 K CA 0.985 57.173 56.287 -0.165 0.000 0.945 133 K CB -0.579 31.890 32.500 -0.052 0.000 0.722 133 K HN 0.260 nan 8.250 nan 0.000 0.443 134 A N 1.561 124.231 122.820 -0.250 0.000 1.972 134 A HA -0.110 4.203 4.320 -0.011 0.000 0.219 134 A C 2.117 179.488 177.584 -0.355 0.000 1.169 134 A CA 1.623 53.518 52.037 -0.236 0.000 0.635 134 A CB -0.673 18.309 19.000 -0.030 0.000 0.810 134 A HN 0.161 nan 8.150 nan 0.000 0.446 135 V N -2.973 116.678 119.914 -0.438 0.000 3.592 135 V HA -0.021 4.093 4.120 -0.011 0.000 0.272 135 V C 1.151 177.093 176.094 -0.253 0.000 1.228 135 V CA 1.454 63.534 62.300 -0.367 0.000 1.173 135 V CB -0.967 30.583 31.823 -0.456 0.000 0.873 135 V HN 0.623 nan 8.190 nan 0.000 0.476 136 Q N -0.328 119.309 119.800 -0.272 0.000 2.217 136 Q HA 0.308 4.642 4.340 -0.011 0.000 0.217 136 Q C -0.094 175.757 176.000 -0.248 0.000 0.844 136 Q CA -0.081 55.594 55.803 -0.214 0.000 0.957 136 Q CB 0.716 29.343 28.738 -0.184 0.000 1.127 136 Q HN 0.623 nan 8.270 nan 0.000 0.503 137 Q N 0.650 120.245 119.800 -0.342 0.000 2.345 137 Q HA 0.234 4.567 4.340 -0.011 0.000 0.268 137 Q C -1.989 173.903 176.000 -0.180 0.000 1.054 137 Q CA -2.061 53.529 55.803 -0.354 0.000 0.835 137 Q CB 1.631 29.869 28.738 -0.832 0.000 1.339 137 Q HN -0.090 nan 8.270 nan 0.000 0.447 138 P HA -0.127 nan 4.420 nan 0.000 0.223 138 P C 0.117 177.431 177.300 0.022 0.000 1.151 138 P CA 1.256 64.345 63.100 -0.019 0.000 0.787 138 P CB 0.405 32.108 31.700 0.004 0.000 0.788 139 D N -1.274 119.163 120.400 0.061 0.000 2.670 139 D HA 0.145 4.778 4.640 -0.011 0.000 0.255 139 D C 1.561 178.024 176.300 0.272 0.000 1.286 139 D CA -0.563 53.541 54.000 0.173 0.000 0.830 139 D CB -0.845 40.080 40.800 0.209 0.000 1.065 139 D HN -0.002 nan 8.370 nan 0.000 0.486 140 G N 0.322 109.192 108.800 0.118 0.000 2.402 140 G HA2 0.086 4.040 3.960 -0.011 0.000 0.216 140 G HA3 0.086 4.040 3.960 -0.011 0.000 0.216 140 G C 0.665 175.716 174.900 0.252 0.000 1.162 140 G CA 0.422 45.580 45.100 0.096 0.000 0.777 140 G HN 0.313 nan 8.290 nan 0.000 0.539 141 L N -0.700 120.658 121.223 0.226 0.000 2.301 141 L HA 0.767 5.101 4.340 -0.011 0.000 0.264 141 L C -0.585 176.350 176.870 0.108 0.000 1.016 141 L CA -1.197 53.801 54.840 0.263 0.000 0.821 141 L CB 2.467 44.586 42.059 0.099 0.000 1.346 141 L HN 0.058 nan 8.230 nan 0.000 0.429 142 A N 1.295 124.122 122.820 0.011 0.000 2.385 142 A HA 0.740 5.053 4.320 -0.011 0.000 0.290 142 A C -1.219 176.195 177.584 -0.284 0.000 1.094 142 A CA -0.429 51.383 52.037 -0.375 0.000 0.729 142 A CB 1.498 19.984 19.000 -0.857 0.000 1.194 142 A HN 0.322 nan 8.150 nan 0.000 0.442 143 V N 3.655 123.226 119.914 -0.571 0.000 2.448 143 V HA 0.390 4.504 4.120 -0.011 0.000 0.295 143 V C -0.065 175.796 176.094 -0.388 0.000 1.025 143 V CA -0.558 61.402 62.300 -0.566 0.000 0.859 143 V CB 1.629 32.772 31.823 -1.133 0.000 0.988 143 V HN 0.829 nan 8.190 nan 0.000 0.431 144 L N 4.496 125.665 121.223 -0.091 0.000 2.260 144 L HA 0.668 5.001 4.340 -0.011 0.000 0.289 144 L C 0.620 177.551 176.870 0.102 0.000 1.057 144 L CA 0.032 54.862 54.840 -0.016 0.000 0.811 144 L CB 0.967 43.057 42.059 0.052 0.000 1.184 144 L HN 0.834 nan 8.230 nan 0.000 0.429 145 G N 6.272 115.164 108.800 0.154 0.000 2.372 145 G HA2 0.629 4.583 3.960 -0.011 0.000 0.323 145 G HA3 0.629 4.583 3.960 -0.011 0.000 0.323 145 G C -0.804 174.052 174.900 -0.072 0.000 1.152 145 G CA -0.436 44.791 45.100 0.212 0.000 0.906 145 G HN 0.562 nan 8.290 nan 0.000 0.460 146 I N 1.832 122.343 120.570 -0.099 0.000 2.478 146 I HA 0.300 4.463 4.170 -0.011 0.000 0.287 146 I C -0.840 175.201 176.117 -0.127 0.000 1.042 146 I CA -0.651 60.564 61.300 -0.143 0.000 1.067 146 I CB 2.003 39.984 38.000 -0.030 0.000 1.233 146 I HN 0.242 nan 8.210 nan 0.000 0.431 147 F N 5.895 125.831 119.950 -0.025 0.000 2.389 147 F HA 0.385 4.905 4.527 -0.011 0.000 0.337 147 F C 0.010 175.768 175.800 -0.070 0.000 1.112 147 F CA -0.418 57.495 58.000 -0.145 0.000 1.192 147 F CB 0.608 39.186 39.000 -0.704 0.000 1.185 147 F HN 0.176 nan 8.300 nan 0.000 0.552 148 L N 3.279 124.657 121.223 0.259 0.000 2.313 148 L HA 0.450 4.784 4.340 -0.011 0.000 0.283 148 L C -0.385 176.639 176.870 0.257 0.000 1.013 148 L CA -0.654 54.320 54.840 0.224 0.000 0.816 148 L CB 1.664 43.866 42.059 0.238 0.000 1.236 148 L HN 0.606 nan 8.230 nan 0.000 0.419 149 K N 2.085 122.612 120.400 0.212 0.000 2.318 149 K HA 0.789 5.103 4.320 -0.011 0.000 0.249 149 K C -1.222 175.447 176.600 0.115 0.000 0.942 149 K CA -0.900 55.528 56.287 0.236 0.000 0.808 149 K CB 1.992 34.664 32.500 0.287 0.000 1.189 149 K HN 0.166 nan 8.250 nan 0.000 0.428 150 V N 2.316 122.275 119.914 0.076 0.000 2.488 150 V HA 0.469 4.582 4.120 -0.011 0.000 0.277 150 V C 0.597 176.708 176.094 0.028 0.000 1.046 150 V CA 0.674 62.991 62.300 0.028 0.000 0.986 150 V CB 0.257 32.086 31.823 0.010 0.000 0.989 150 V HN 1.097 nan 8.190 nan 0.000 0.475 151 G N 3.564 112.375 108.800 0.018 0.000 3.218 151 G HA2 0.251 4.205 3.960 -0.011 0.000 0.143 151 G HA3 0.251 4.205 3.960 -0.011 0.000 0.143 151 G C -0.291 174.614 174.900 0.009 0.000 1.220 151 G CA -0.148 44.962 45.100 0.018 0.000 1.382 151 G HN 0.551 nan 8.290 nan 0.000 0.682 152 S N 0.861 116.569 115.700 0.014 0.000 2.592 152 S HA 0.603 5.067 4.470 -0.011 0.000 0.271 152 S C 0.686 175.292 174.600 0.010 0.000 1.326 152 S CA 0.169 58.376 58.200 0.011 0.000 1.024 152 S CB 1.313 64.523 63.200 0.016 0.000 0.921 152 S HN 1.160 nan 8.310 nan 0.000 0.527 153 A N 1.791 124.615 122.820 0.007 0.000 2.466 153 A HA 0.355 4.668 4.320 -0.011 0.000 0.238 153 A C 0.223 177.822 177.584 0.025 0.000 1.074 153 A CA -0.039 52.003 52.037 0.008 0.000 0.774 153 A CB -0.020 18.985 19.000 0.008 0.000 1.015 153 A HN 0.598 nan 8.150 nan 0.000 0.498 154 K N 2.652 123.074 120.400 0.036 0.000 2.334 154 K HA 0.453 4.766 4.320 -0.011 0.000 0.265 154 K C -2.253 174.394 176.600 0.077 0.000 1.039 154 K CA -2.182 54.143 56.287 0.062 0.000 0.920 154 K CB 1.148 33.699 32.500 0.085 0.000 1.160 154 K HN 0.283 nan 8.250 nan 0.000 0.451 155 P HA -0.192 nan 4.420 nan 0.000 0.215 155 P C 0.939 178.301 177.300 0.103 0.000 1.163 155 P CA 1.573 64.713 63.100 0.067 0.000 0.894 155 P CB 0.187 31.914 31.700 0.046 0.000 0.791 156 G N -0.946 107.922 108.800 0.113 0.000 2.498 156 G HA2 -0.211 3.742 3.960 -0.011 0.000 0.219 156 G HA3 -0.211 3.742 3.960 -0.011 0.000 0.219 156 G C 1.356 176.453 174.900 0.329 0.000 1.119 156 G CA 0.338 45.533 45.100 0.158 0.000 0.766 156 G HN 0.247 nan 8.290 nan 0.000 0.552 157 L N -0.299 121.097 121.223 0.288 0.000 2.375 157 L HA 0.274 4.607 4.340 -0.011 0.000 0.215 157 L C 2.548 179.588 176.870 0.284 0.000 1.108 157 L CA 1.184 56.229 54.840 0.341 0.000 0.830 157 L CB -0.142 42.057 42.059 0.233 0.000 0.959 157 L HN 0.191 nan 8.230 nan 0.000 0.457 158 Q N 0.392 120.319 119.800 0.210 0.000 2.152 158 Q HA -0.263 4.070 4.340 -0.011 0.000 0.206 158 Q C 2.119 178.230 176.000 0.185 0.000 0.985 158 Q CA 1.981 57.875 55.803 0.151 0.000 0.863 158 Q CB -0.145 28.657 28.738 0.105 0.000 0.904 158 Q HN 0.460 nan 8.270 nan 0.000 0.422 159 K N -0.998 119.579 120.400 0.294 0.000 2.103 159 K HA -0.116 4.197 4.320 -0.011 0.000 0.207 159 K C 1.935 178.745 176.600 0.350 0.000 1.048 159 K CA 1.443 57.931 56.287 0.334 0.000 0.930 159 K CB -0.051 32.738 32.500 0.482 0.000 0.716 159 K HN 0.121 nan 8.250 nan 0.000 0.444 160 V N 0.675 120.767 119.914 0.297 0.000 2.283 160 V HA -0.196 3.918 4.120 -0.011 0.000 0.243 160 V C 2.287 178.318 176.094 -0.104 0.000 1.039 160 V CA 1.300 63.624 62.300 0.040 0.000 1.016 160 V CB -0.342 31.508 31.823 0.046 0.000 0.650 160 V HN 0.045 nan 8.190 nan 0.000 0.449 161 V N 0.539 120.449 119.914 -0.006 0.000 2.324 161 V HA -0.314 3.799 4.120 -0.011 0.000 0.250 161 V C 2.287 178.332 176.094 -0.081 0.000 1.060 161 V CA 2.383 64.652 62.300 -0.053 0.000 1.042 161 V CB -0.711 31.123 31.823 0.019 0.000 0.650 161 V HN 0.573 nan 8.190 nan 0.000 0.450 162 D N -0.805 119.587 120.400 -0.014 0.000 2.219 162 D HA -0.100 4.533 4.640 -0.011 0.000 0.205 162 D C 1.924 178.202 176.300 -0.037 0.000 0.970 162 D CA 1.126 55.120 54.000 -0.010 0.000 0.851 162 D CB -0.028 40.793 40.800 0.035 0.000 0.943 162 D HN 0.383 nan 8.370 nan 0.000 0.488 163 V N 0.579 120.460 119.914 -0.054 0.000 3.406 163 V HA -0.012 4.101 4.120 -0.011 0.000 0.263 163 V C 2.100 178.074 176.094 -0.200 0.000 1.172 163 V CA 0.349 62.601 62.300 -0.081 0.000 1.140 163 V CB -0.206 31.609 31.823 -0.014 0.000 0.784 163 V HN 0.139 nan 8.190 nan 0.000 0.467 164 L N -0.158 120.892 121.223 -0.289 0.000 2.081 164 L HA -0.214 4.119 4.340 -0.011 0.000 0.212 164 L C 2.310 179.041 176.870 -0.231 0.000 1.080 164 L CA 2.061 56.679 54.840 -0.371 0.000 0.754 164 L CB -0.855 40.934 42.059 -0.450 0.000 0.893 164 L HN 0.366 nan 8.230 nan 0.000 0.433 165 D N -0.491 119.818 120.400 -0.152 0.000 2.221 165 D HA -0.148 4.486 4.640 -0.011 0.000 0.204 165 D C 2.258 178.504 176.300 -0.091 0.000 0.982 165 D CA 1.238 55.176 54.000 -0.103 0.000 0.857 165 D CB 0.059 40.817 40.800 -0.070 0.000 0.934 165 D HN 0.213 nan 8.370 nan 0.000 0.475 166 S N 0.111 115.751 115.700 -0.100 0.000 2.489 166 S HA 0.019 4.483 4.470 -0.011 0.000 0.228 166 S C 1.514 176.060 174.600 -0.090 0.000 0.995 166 S CA 0.069 58.221 58.200 -0.080 0.000 0.934 166 S CB 0.178 63.338 63.200 -0.066 0.000 0.771 166 S HN 0.410 nan 8.310 nan 0.000 0.522 167 I N -1.661 118.834 120.570 -0.124 0.000 2.944 167 I HA 0.464 4.628 4.170 -0.011 0.000 0.334 167 I C 0.748 176.799 176.117 -0.110 0.000 1.420 167 I CA -0.458 60.771 61.300 -0.118 0.000 0.856 167 I CB 0.484 38.392 38.000 -0.153 0.000 2.091 167 I HN -0.149 nan 8.210 nan 0.000 0.571 168 K N 1.570 121.918 120.400 -0.085 0.000 2.057 168 K HA -0.031 4.283 4.320 -0.011 0.000 0.206 168 K C 0.928 177.506 176.600 -0.038 0.000 1.050 168 K CA 1.865 58.112 56.287 -0.066 0.000 0.935 168 K CB 0.136 32.606 32.500 -0.050 0.000 0.715 168 K HN 0.728 nan 8.250 nan 0.000 0.439 169 T N -1.462 113.076 114.554 -0.028 0.000 2.952 169 T HA 0.226 4.569 4.350 -0.011 0.000 0.286 169 T C -0.462 174.234 174.700 -0.007 0.000 1.024 169 T CA -1.065 61.031 62.100 -0.006 0.000 1.029 169 T CB 1.762 70.629 68.868 -0.001 0.000 1.094 169 T HN 0.062 nan 8.240 nan 0.000 0.515 170 K N 0.085 120.492 120.400 0.011 0.000 2.484 170 K HA 0.299 4.612 4.320 -0.011 0.000 0.280 170 K C 1.397 177.987 176.600 -0.016 0.000 1.013 170 K CA 1.220 57.508 56.287 0.002 0.000 1.029 170 K CB -0.597 31.914 32.500 0.018 0.000 0.902 170 K HN 1.123 nan 8.250 nan 0.000 0.481 171 G N 3.031 111.813 108.800 -0.030 0.000 2.258 171 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.233 171 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.233 171 G C -0.316 174.561 174.900 -0.038 0.000 1.006 171 G CA -0.098 44.982 45.100 -0.034 0.000 0.620 171 G HN 0.565 nan 8.290 nan 0.000 0.511 172 K N 1.467 121.844 120.400 -0.039 0.000 2.295 172 K HA 0.578 4.891 4.320 -0.011 0.000 0.270 172 K C 0.499 177.064 176.600 -0.059 0.000 1.011 172 K CA 0.678 56.938 56.287 -0.046 0.000 0.953 172 K CB 1.462 33.933 32.500 -0.048 0.000 0.956 172 K HN 0.905 nan 8.250 nan 0.000 0.477 173 S N -0.623 115.042 115.700 -0.058 0.000 2.588 173 S HA 0.838 5.302 4.470 -0.011 0.000 0.275 173 S C -1.243 173.324 174.600 -0.056 0.000 1.130 173 S CA -0.986 57.173 58.200 -0.067 0.000 0.855 173 S CB 2.182 65.346 63.200 -0.060 0.000 1.116 173 S HN 0.641 nan 8.310 nan 0.000 0.472 174 A N 1.161 123.948 122.820 -0.056 0.000 2.475 174 A HA 0.725 5.039 4.320 -0.011 0.000 0.301 174 A C -1.237 176.360 177.584 0.021 0.000 1.059 174 A CA -0.801 51.224 52.037 -0.020 0.000 0.710 174 A CB 0.907 19.896 19.000 -0.018 0.000 1.288 174 A HN 0.785 nan 8.150 nan 0.000 0.408 175 D N 0.120 120.541 120.400 0.035 0.000 2.423 175 D HA 0.337 4.971 4.640 -0.011 0.000 0.238 175 D C -0.942 175.444 176.300 0.144 0.000 1.142 175 D CA 1.280 55.309 54.000 0.049 0.000 0.884 175 D CB 0.432 41.242 40.800 0.016 0.000 1.199 175 D HN 0.361 nan 8.370 nan 0.000 0.438 176 F N 1.120 121.017 119.950 -0.088 0.000 2.883 176 F HA 0.076 4.603 4.527 0.001 0.000 0.383 176 F C -0.234 175.516 175.800 -0.084 0.000 1.342 176 F CA -0.449 57.495 58.000 -0.093 0.000 1.150 176 F CB 0.301 39.210 39.000 -0.151 0.000 2.189 176 F HN 0.155 nan 8.300 nan 0.000 0.593 177 T N -1.480 112.961 114.554 -0.189 0.000 2.899 177 T HA 0.355 4.699 4.350 -0.011 0.000 0.284 177 T C 0.418 175.004 174.700 -0.190 0.000 1.004 177 T CA -0.125 61.883 62.100 -0.152 0.000 1.043 177 T CB 1.195 70.015 68.868 -0.080 0.000 1.013 177 T HN 0.486 nan 8.240 nan 0.000 0.518 178 N N -1.016 117.627 118.700 -0.096 0.000 2.758 178 N HA -0.178 4.556 4.740 -0.011 0.000 0.248 178 N C -1.204 174.273 175.510 -0.054 0.000 1.076 178 N CA 0.397 53.411 53.050 -0.060 0.000 0.696 178 N CB -1.759 36.690 38.487 -0.064 0.000 0.979 178 N HN 0.639 nan 8.380 nan 0.000 0.550 179 F N 1.415 121.274 119.950 -0.152 0.000 2.405 179 F HA 0.368 4.894 4.527 -0.002 0.000 0.355 179 F C 0.046 175.951 175.800 0.176 0.000 1.121 179 F CA -1.182 56.787 58.000 -0.052 0.000 1.112 179 F CB 0.862 39.857 39.000 -0.009 0.000 1.126 179 F HN -0.012 nan 8.300 nan 0.000 0.481 180 D N 8.724 128.750 120.400 -0.624 0.000 2.412 180 D HA 0.319 4.953 4.640 -0.011 0.000 0.224 180 D C -1.877 174.197 176.300 -0.378 0.000 1.093 180 D CA -2.638 51.181 54.000 -0.300 0.000 0.850 180 D CB 1.721 42.404 40.800 -0.194 0.000 1.046 180 D HN 0.249 nan 8.370 nan 0.000 0.507 181 P HA -0.065 nan 4.420 nan 0.000 0.225 181 P C 1.127 178.499 177.300 0.120 0.000 1.148 181 P CA 0.524 63.710 63.100 0.142 0.000 0.779 181 P CB 0.311 32.011 31.700 -0.000 0.000 0.780 182 R N -0.320 120.248 120.500 0.112 0.000 2.193 182 R HA -0.025 4.308 4.340 -0.011 0.000 0.229 182 R C 2.427 178.749 176.300 0.035 0.000 1.110 182 R CA 1.309 57.467 56.100 0.098 0.000 0.988 182 R CB -1.054 29.283 30.300 0.062 0.000 0.871 182 R HN 0.248 nan 8.270 nan 0.000 0.458 183 G N 0.311 109.106 108.800 -0.008 0.000 2.598 183 G HA2 -0.132 3.821 3.960 -0.011 0.000 0.215 183 G HA3 -0.132 3.821 3.960 -0.011 0.000 0.215 183 G C 1.219 176.162 174.900 0.071 0.000 1.131 183 G CA 0.201 45.304 45.100 0.005 0.000 0.785 183 G HN 0.183 nan 8.290 nan 0.000 0.539 184 L N -0.033 121.241 121.223 0.086 0.000 2.585 184 L HA 0.357 4.691 4.340 -0.011 0.000 0.226 184 L C 0.621 177.527 176.870 0.061 0.000 1.113 184 L CA -0.238 54.659 54.840 0.095 0.000 0.876 184 L CB 0.011 42.099 42.059 0.049 0.000 1.072 184 L HN 0.059 nan 8.230 nan 0.000 0.468 185 L N 1.904 123.156 121.223 0.048 0.000 2.371 185 L HA 0.271 4.605 4.340 -0.011 0.000 0.272 185 L C -1.748 175.132 176.870 0.016 0.000 1.124 185 L CA -1.749 53.106 54.840 0.024 0.000 0.816 185 L CB 0.176 42.238 42.059 0.006 0.000 1.129 185 L HN -0.127 nan 8.230 nan 0.000 0.448 186 P HA 0.026 nan 4.420 nan 0.000 0.277 186 P C 0.160 177.451 177.300 -0.014 0.000 1.276 186 P CA -0.391 62.710 63.100 0.001 0.000 0.788 186 P CB 0.900 32.599 31.700 -0.003 0.000 1.114 187 E N -0.292 119.897 120.200 -0.019 0.000 2.107 187 E HA -0.060 4.283 4.350 -0.011 0.000 0.191 187 E C 0.490 177.065 176.600 -0.043 0.000 0.982 187 E CA 0.481 56.864 56.400 -0.028 0.000 0.809 187 E CB 0.028 29.712 29.700 -0.025 0.000 0.756 187 E HN 0.362 nan 8.360 nan 0.000 0.459 188 S N -0.338 115.328 115.700 -0.057 0.000 2.578 188 S HA 0.317 4.780 4.470 -0.011 0.000 0.283 188 S C 0.339 174.896 174.600 -0.072 0.000 1.195 188 S CA -0.731 57.422 58.200 -0.079 0.000 1.050 188 S CB 1.144 64.269 63.200 -0.125 0.000 1.012 188 S HN 0.314 nan 8.310 nan 0.000 0.511 189 L N 2.719 123.907 121.223 -0.058 0.000 2.872 189 L HA 0.320 4.654 4.340 -0.011 0.000 0.245 189 L C -0.322 176.580 176.870 0.053 0.000 1.211 189 L CA -0.272 54.560 54.840 -0.014 0.000 1.013 189 L CB -0.004 42.044 42.059 -0.017 0.000 1.326 189 L HN 0.547 nan 8.230 nan 0.000 0.525 190 D N 1.218 121.570 120.400 -0.080 0.000 2.414 190 D HA 0.255 4.888 4.640 -0.011 0.000 0.242 190 D C -0.421 175.827 176.300 -0.087 0.000 1.129 190 D CA 0.683 54.581 54.000 -0.170 0.000 0.885 190 D CB 0.778 41.246 40.800 -0.553 0.000 1.198 190 D HN 0.128 nan 8.370 nan 0.000 0.437 191 Y N -1.553 118.715 120.300 -0.053 0.000 2.670 191 Y HA 0.608 5.152 4.550 -0.010 0.000 0.334 191 Y C -1.472 174.421 175.900 -0.011 0.000 1.185 191 Y CA -1.458 56.614 58.100 -0.048 0.000 1.053 191 Y CB 1.040 39.498 38.460 -0.003 0.000 1.298 191 Y HN 0.242 nan 8.280 nan 0.000 0.459 192 W N 0.814 122.353 121.300 0.400 0.000 2.639 192 W HA 0.642 5.295 4.660 -0.012 0.000 0.347 192 W C -0.725 176.019 176.519 0.374 0.000 1.067 192 W CA -0.747 56.759 57.345 0.268 0.000 1.218 192 W CB 2.294 31.885 29.460 0.218 0.000 1.393 192 W HN 0.730 nan 8.180 nan 0.000 0.557 193 T N 2.044 116.926 114.554 0.547 0.000 2.923 193 T HA 0.644 4.987 4.350 -0.011 0.000 0.311 193 T C -1.805 173.132 174.700 0.395 0.000 1.183 193 T CA -0.260 62.077 62.100 0.395 0.000 1.020 193 T CB 1.490 70.551 68.868 0.322 0.000 1.165 193 T HN 0.354 nan 8.240 nan 0.000 0.482 194 Y N 1.315 121.738 120.300 0.205 0.000 2.604 194 Y HA 0.697 5.241 4.550 -0.011 0.000 0.331 194 Y C -3.397 172.624 175.900 0.203 0.000 1.158 194 Y CA -2.427 55.775 58.100 0.170 0.000 1.056 194 Y CB 0.516 39.060 38.460 0.139 0.000 1.330 194 Y HN 0.436 nan 8.280 nan 0.000 0.457 195 P HA 0.502 nan 4.420 nan 0.000 0.276 195 P C -0.234 177.181 177.300 0.191 0.000 1.253 195 P CA 0.462 63.623 63.100 0.103 0.000 0.766 195 P CB 1.418 33.201 31.700 0.137 0.000 0.845 196 G N 1.338 110.238 108.800 0.167 0.000 3.003 196 G HA2 0.660 4.613 3.960 -0.011 0.000 0.243 196 G HA3 0.660 4.613 3.960 -0.011 0.000 0.243 196 G C -1.029 174.051 174.900 0.300 0.000 1.176 196 G CA -0.342 44.965 45.100 0.344 0.000 0.812 196 G HN 0.564 nan 8.290 nan 0.000 0.584 197 S N -1.558 114.382 115.700 0.401 0.000 2.720 197 S HA 0.722 5.186 4.470 -0.011 0.000 0.287 197 S C -0.430 174.397 174.600 0.379 0.000 1.168 197 S CA -0.759 57.612 58.200 0.284 0.000 0.832 197 S CB 0.900 64.213 63.200 0.188 0.000 1.166 197 S HN 0.627 nan 8.310 nan 0.000 0.493 198 L N 1.300 122.642 121.223 0.199 0.000 2.473 198 L HA 0.254 4.587 4.340 -0.011 0.000 0.268 198 L C 1.770 178.763 176.870 0.206 0.000 1.215 198 L CA 0.174 55.132 54.840 0.197 0.000 0.823 198 L CB 0.565 42.657 42.059 0.054 0.000 1.099 198 L HN 1.096 nan 8.230 nan 0.000 0.483 199 T N -4.055 110.652 114.554 0.256 0.000 3.069 199 T HA 0.081 4.424 4.350 -0.011 0.000 0.252 199 T C 0.521 175.307 174.700 0.143 0.000 1.053 199 T CA 0.161 62.393 62.100 0.220 0.000 0.964 199 T CB -0.163 68.840 68.868 0.225 0.000 1.005 199 T HN 0.742 nan 8.240 nan 0.000 0.532 200 T N -1.028 113.450 114.554 -0.126 0.000 2.916 200 T HA 0.650 4.994 4.350 -0.011 0.000 0.292 200 T C -3.370 170.670 174.700 -1.101 0.000 1.064 200 T CA -2.486 59.152 62.100 -0.770 0.000 1.011 200 T CB 1.644 70.120 68.868 -0.653 0.000 1.152 200 T HN -0.224 nan 8.240 nan 0.000 0.510 201 P HA 0.136 nan 4.420 nan 0.000 0.265 201 P C -1.805 174.801 177.300 -1.157 0.000 1.187 201 P CA -0.942 60.981 63.100 -1.962 0.000 0.766 201 P CB 0.041 29.888 31.700 -3.088 0.000 0.820 202 P HA 0.075 nan 4.420 nan 0.000 0.253 202 P C 0.175 177.206 177.300 -0.449 0.000 1.281 202 P CA 0.171 62.836 63.100 -0.725 0.000 0.792 202 P CB -0.199 31.366 31.700 -0.225 0.000 1.193 203 L N -2.391 118.587 121.223 -0.409 0.000 3.858 203 L HA -0.215 4.119 4.340 -0.011 0.000 0.425 203 L C 0.371 177.206 176.870 -0.060 0.000 1.177 203 L CA 0.125 54.856 54.840 -0.182 0.000 0.943 203 L CB -2.111 39.862 42.059 -0.144 0.000 1.861 203 L HN 0.123 nan 8.230 nan 0.000 0.985 204 L N 0.743 121.929 121.223 -0.061 0.000 2.490 204 L HA 0.025 4.359 4.340 -0.011 0.000 0.274 204 L C 1.205 178.081 176.870 0.010 0.000 1.201 204 L CA 0.395 55.218 54.840 -0.027 0.000 0.869 204 L CB 0.256 42.280 42.059 -0.058 0.000 1.123 204 L HN 0.195 nan 8.230 nan 0.000 0.484 205 E N 2.623 122.835 120.200 0.020 0.000 2.127 205 E HA 0.141 4.484 4.350 -0.011 0.000 0.262 205 E C -0.177 176.436 176.600 0.022 0.000 1.144 205 E CA -0.270 56.158 56.400 0.047 0.000 1.144 205 E CB 0.204 29.937 29.700 0.056 0.000 1.297 205 E HN 0.634 nan 8.360 nan 0.000 0.469 206 C N 0.671 119.973 119.300 0.004 0.000 3.385 206 C HA 0.221 4.674 4.460 -0.011 0.000 0.288 206 C C 0.646 175.625 174.990 -0.018 0.000 1.429 206 C CA -0.517 58.487 59.018 -0.023 0.000 1.778 206 C CB -0.369 27.326 27.740 -0.075 0.000 2.503 206 C HN 0.266 nan 8.230 nan 0.000 0.646 207 V N 1.538 121.437 119.914 -0.025 0.000 2.472 207 V HA 0.403 4.516 4.120 -0.011 0.000 0.290 207 V C 0.144 176.142 176.094 -0.161 0.000 1.037 207 V CA 0.275 62.486 62.300 -0.148 0.000 0.908 207 V CB 1.595 33.242 31.823 -0.294 0.000 0.985 207 V HN 0.309 nan 8.190 nan 0.000 0.454 208 T N 4.468 118.870 114.554 -0.253 0.000 2.738 208 T HA 0.310 4.653 4.350 -0.011 0.000 0.298 208 T C -0.597 173.858 174.700 -0.407 0.000 0.962 208 T CA -0.019 61.932 62.100 -0.248 0.000 0.972 208 T CB 0.044 68.769 68.868 -0.238 0.000 0.928 208 T HN 0.577 nan 8.240 nan 0.000 0.474 209 W N 3.746 124.805 121.300 -0.401 0.000 2.316 209 W HA 0.574 5.225 4.660 -0.015 0.000 0.311 209 W C -0.024 176.337 176.519 -0.264 0.000 1.217 209 W CA -0.767 56.338 57.345 -0.399 0.000 1.199 209 W CB 0.615 29.659 29.460 -0.693 0.000 1.202 209 W HN 0.455 nan 8.180 nan 0.000 0.528 210 I N 4.866 125.450 120.570 0.022 0.000 2.495 210 I HA 0.174 4.337 4.170 -0.011 0.000 0.277 210 I C -0.809 175.367 176.117 0.098 0.000 1.045 210 I CA -0.828 60.462 61.300 -0.016 0.000 1.135 210 I CB 0.795 38.619 38.000 -0.293 0.000 1.241 210 I HN -0.075 nan 8.210 nan 0.000 0.469 211 V N 6.886 126.933 119.914 0.222 0.000 2.333 211 V HA 0.328 4.441 4.120 -0.011 0.000 0.274 211 V C 0.455 176.716 176.094 0.278 0.000 1.028 211 V CA -0.585 61.824 62.300 0.181 0.000 0.851 211 V CB 1.238 33.138 31.823 0.128 0.000 1.000 211 V HN 0.499 nan 8.190 nan 0.000 0.456 212 L N 4.413 125.698 121.223 0.104 0.000 2.453 212 L HA 0.172 4.506 4.340 -0.011 0.000 0.272 212 L C 1.723 178.669 176.870 0.127 0.000 1.182 212 L CA 0.070 54.955 54.840 0.075 0.000 0.858 212 L CB 0.369 42.432 42.059 0.007 0.000 1.120 212 L HN 0.708 nan 8.230 nan 0.000 0.474 213 K N 2.756 123.098 120.400 -0.097 0.000 2.026 213 K HA -0.110 4.203 4.320 -0.011 0.000 0.208 213 K C 0.758 177.377 176.600 0.030 0.000 1.048 213 K CA 1.080 57.229 56.287 -0.231 0.000 0.929 213 K CB 0.168 32.213 32.500 -0.759 0.000 0.713 213 K HN 0.626 nan 8.250 nan 0.000 0.439 214 E N 1.931 122.099 120.200 -0.053 0.000 2.223 214 E HA 0.147 4.490 4.350 -0.011 0.000 0.282 214 E C -2.395 174.232 176.600 0.046 0.000 1.046 214 E CA -2.721 53.675 56.400 -0.006 0.000 0.857 214 E CB 1.011 30.679 29.700 -0.053 0.000 1.055 214 E HN 0.148 nan 8.360 nan 0.000 0.409 215 P HA 0.182 nan 4.420 nan 0.000 0.276 215 P C -0.422 176.911 177.300 0.055 0.000 1.244 215 P CA -0.253 62.872 63.100 0.041 0.000 0.801 215 P CB 0.578 32.250 31.700 -0.047 0.000 1.006 216 I N -1.737 118.876 120.570 0.072 0.000 2.577 216 I HA 0.658 4.822 4.170 -0.011 0.000 0.305 216 I C -0.037 176.133 176.117 0.087 0.000 0.986 216 I CA -0.871 60.474 61.300 0.076 0.000 1.189 216 I CB 1.862 39.914 38.000 0.087 0.000 1.355 216 I HN 0.262 nan 8.210 nan 0.000 0.476 217 S N 4.554 120.297 115.700 0.072 0.000 2.549 217 S HA 0.829 5.293 4.470 -0.011 0.000 0.297 217 S C -0.317 174.312 174.600 0.047 0.000 1.115 217 S CA -0.486 57.753 58.200 0.065 0.000 1.059 217 S CB 1.722 64.955 63.200 0.055 0.000 1.046 217 S HN 1.039 nan 8.310 nan 0.000 0.506 218 V N -0.245 119.683 119.914 0.024 0.000 3.102 218 V HA 0.916 5.029 4.120 -0.011 0.000 0.312 218 V C 0.002 176.074 176.094 -0.036 0.000 1.135 218 V CA -0.664 61.625 62.300 -0.018 0.000 1.022 218 V CB 1.290 33.066 31.823 -0.078 0.000 1.056 218 V HN 1.218 nan 8.190 nan 0.000 0.436 219 S N 0.631 116.298 115.700 -0.055 0.000 2.669 219 S HA 0.375 4.839 4.470 -0.011 0.000 0.270 219 S C 1.349 175.901 174.600 -0.080 0.000 1.225 219 S CA 0.346 58.516 58.200 -0.049 0.000 0.991 219 S CB 1.255 64.433 63.200 -0.036 0.000 0.987 219 S HN 1.490 nan 8.310 nan 0.000 0.552 220 S N 1.011 116.677 115.700 -0.057 0.000 2.370 220 S HA -0.173 4.290 4.470 -0.011 0.000 0.226 220 S C 1.877 176.429 174.600 -0.080 0.000 1.033 220 S CA 1.723 59.887 58.200 -0.059 0.000 1.011 220 S CB -0.861 62.319 63.200 -0.032 0.000 0.852 220 S HN 0.828 nan 8.310 nan 0.000 0.457 221 E N 0.967 121.126 120.200 -0.068 0.000 2.150 221 E HA -0.166 4.178 4.350 -0.011 0.000 0.193 221 E C 2.056 178.594 176.600 -0.103 0.000 0.985 221 E CA 0.927 57.286 56.400 -0.068 0.000 0.814 221 E CB -0.733 28.941 29.700 -0.044 0.000 0.752 221 E HN 0.674 nan 8.360 nan 0.000 0.466 222 Q N 0.703 120.423 119.800 -0.134 0.000 2.049 222 Q HA -0.051 4.283 4.340 -0.011 0.000 0.198 222 Q C 2.514 178.281 176.000 -0.389 0.000 0.971 222 Q CA 1.497 57.184 55.803 -0.194 0.000 0.833 222 Q CB 0.015 28.648 28.738 -0.174 0.000 0.896 222 Q HN 0.145 nan 8.270 nan 0.000 0.434 223 V N 1.290 120.942 119.914 -0.438 0.000 2.343 223 V HA -0.276 3.838 4.120 -0.011 0.000 0.247 223 V C 2.244 178.131 176.094 -0.344 0.000 1.051 223 V CA 1.508 63.461 62.300 -0.578 0.000 1.036 223 V CB -0.563 31.058 31.823 -0.337 0.000 0.654 223 V HN 0.370 nan 8.190 nan 0.000 0.451 224 L N -0.413 120.703 121.223 -0.178 0.000 2.079 224 L HA -0.229 4.104 4.340 -0.011 0.000 0.210 224 L C 2.693 179.518 176.870 -0.075 0.000 1.081 224 L CA 1.721 56.509 54.840 -0.087 0.000 0.752 224 L CB -0.487 41.540 42.059 -0.053 0.000 0.896 224 L HN 0.342 nan 8.230 nan 0.000 0.433 225 K N -0.859 119.485 120.400 -0.093 0.000 2.097 225 K HA -0.164 4.149 4.320 -0.011 0.000 0.206 225 K C 2.049 178.616 176.600 -0.056 0.000 1.049 225 K CA 1.133 57.381 56.287 -0.065 0.000 0.933 225 K CB -0.199 32.261 32.500 -0.066 0.000 0.717 225 K HN 0.127 nan 8.250 nan 0.000 0.442 226 F N 1.651 121.349 119.950 -0.420 0.000 2.126 226 F HA -0.131 4.397 4.527 0.002 0.000 0.299 226 F C 2.064 177.626 175.800 -0.398 0.000 1.096 226 F CA 1.236 58.803 58.000 -0.722 0.000 1.255 226 F CB -0.603 37.571 39.000 -1.376 0.000 0.997 226 F HN -0.042 nan 8.300 nan 0.000 0.479 227 R N 0.115 120.623 120.500 0.013 0.000 2.339 227 R HA -0.054 4.280 4.340 -0.011 0.000 0.199 227 R C 1.584 177.954 176.300 0.117 0.000 1.018 227 R CA 0.446 56.675 56.100 0.214 0.000 1.036 227 R CB -0.245 30.167 30.300 0.186 0.000 0.899 227 R HN 0.283 nan 8.270 nan 0.000 0.473 228 K N -0.011 120.412 120.400 0.040 0.000 2.426 228 K HA 0.055 4.369 4.320 -0.011 0.000 0.193 228 K C 0.144 176.741 176.600 -0.006 0.000 1.028 228 K CA -0.005 56.287 56.287 0.008 0.000 1.047 228 K CB 0.254 32.740 32.500 -0.023 0.000 0.821 228 K HN -0.051 nan 8.250 nan 0.000 0.513 229 L N 1.551 122.779 121.223 0.008 0.000 2.464 229 L HA 0.077 4.411 4.340 -0.011 0.000 0.264 229 L C -0.017 176.835 176.870 -0.030 0.000 1.199 229 L CA 0.410 55.246 54.840 -0.006 0.000 0.818 229 L CB 0.433 42.535 42.059 0.072 0.000 1.102 229 L HN 0.084 nan 8.230 nan 0.000 0.473 230 N N 1.051 119.728 118.700 -0.038 0.000 2.370 230 N HA 0.256 4.990 4.740 -0.011 0.000 0.303 230 N C 0.037 175.541 175.510 -0.011 0.000 1.103 230 N CA -0.630 52.401 53.050 -0.031 0.000 0.848 230 N CB 1.403 39.900 38.487 0.017 0.000 1.235 230 N HN 0.355 nan 8.380 nan 0.000 0.496 231 F N 0.440 120.430 119.950 0.067 0.000 2.270 231 F HA -0.010 4.487 4.527 -0.050 0.000 0.295 231 F C 1.602 177.412 175.800 0.016 0.000 1.087 231 F CA 0.198 58.226 58.000 0.047 0.000 1.365 231 F CB -0.244 38.789 39.000 0.056 0.000 1.056 231 F HN 0.488 nan 8.300 nan 0.000 0.506 232 N N 0.781 119.609 118.700 0.213 0.000 2.399 232 N HA 0.175 4.908 4.740 -0.011 0.000 0.250 232 N C 0.435 175.983 175.510 0.063 0.000 1.272 232 N CA 0.299 53.416 53.050 0.111 0.000 0.928 232 N CB 0.708 39.249 38.487 0.090 0.000 1.158 232 N HN 0.103 nan 8.380 nan 0.000 0.463 233 G N -0.772 108.051 108.800 0.038 0.000 2.528 233 G HA2 0.156 4.109 3.960 -0.011 0.000 0.289 233 G HA3 0.156 4.109 3.960 -0.011 0.000 0.289 233 G C -0.445 174.464 174.900 0.015 0.000 1.192 233 G CA -0.592 44.519 45.100 0.017 0.000 0.921 233 G HN 0.760 nan 8.290 nan 0.000 0.512 234 E N -0.697 119.506 120.200 0.005 0.000 2.442 234 E HA 0.326 4.670 4.350 -0.011 0.000 0.262 234 E C 1.363 177.966 176.600 0.005 0.000 1.004 234 E CA 0.929 57.330 56.400 0.003 0.000 0.928 234 E CB 0.093 29.791 29.700 -0.004 0.000 0.937 234 E HN 1.090 nan 8.360 nan 0.000 0.446 235 G N 3.171 111.974 108.800 0.006 0.000 2.162 235 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.260 235 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.260 235 G C -0.132 174.774 174.900 0.010 0.000 0.976 235 G CA 0.638 45.742 45.100 0.006 0.000 0.655 235 G HN 0.590 nan 8.290 nan 0.000 0.533 236 E N 0.207 120.416 120.200 0.015 0.000 2.264 236 E HA 0.521 4.864 4.350 -0.011 0.000 0.260 236 E C -2.503 174.113 176.600 0.026 0.000 0.961 236 E CA -2.306 54.106 56.400 0.020 0.000 0.834 236 E CB 0.987 30.701 29.700 0.023 0.000 1.230 236 E HN 0.085 nan 8.360 nan 0.000 0.412 237 P HA -0.058 nan 4.420 nan 0.000 0.264 237 P C -0.863 176.467 177.300 0.049 0.000 1.193 237 P CA 0.300 63.422 63.100 0.035 0.000 0.763 237 P CB 0.357 32.077 31.700 0.034 0.000 0.810 238 E N 2.426 122.655 120.200 0.048 0.000 2.324 238 E HA 0.043 4.386 4.350 -0.011 0.000 0.271 238 E C -0.414 176.235 176.600 0.082 0.000 1.028 238 E CA -0.167 56.267 56.400 0.058 0.000 0.890 238 E CB 0.359 30.085 29.700 0.044 0.000 1.004 238 E HN 0.376 nan 8.360 nan 0.000 0.431 239 E N 5.816 126.083 120.200 0.111 0.000 2.316 239 E HA 0.177 4.521 4.350 -0.011 0.000 0.254 239 E C -0.919 175.768 176.600 0.145 0.000 0.902 239 E CA -0.594 55.911 56.400 0.176 0.000 0.801 239 E CB 0.766 30.623 29.700 0.261 0.000 1.270 239 E HN 0.558 nan 8.360 nan 0.000 0.414 240 L N 4.546 125.823 121.223 0.090 0.000 2.499 240 L HA 0.124 4.458 4.340 -0.011 0.000 0.273 240 L C 0.864 177.590 176.870 -0.241 0.000 1.195 240 L CA 0.441 55.274 54.840 -0.012 0.000 0.882 240 L CB 0.343 42.433 42.059 0.053 0.000 1.133 240 L HN 0.600 nan 8.230 nan 0.000 0.483 241 M N 6.451 125.778 119.600 -0.455 0.000 2.557 241 M HA 0.328 4.802 4.480 -0.011 0.000 0.328 241 M C -0.750 175.363 176.300 -0.311 0.000 1.423 241 M CA -0.311 54.347 55.300 -1.069 0.000 1.418 241 M CB -0.073 32.129 32.600 -0.662 0.000 1.381 241 M HN 0.479 nan 8.290 nan 0.000 0.467 242 V N 0.975 120.720 119.914 -0.282 0.000 3.114 242 V HA 0.559 4.673 4.120 -0.011 0.000 0.308 242 V C -0.372 175.716 176.094 -0.010 0.000 1.168 242 V CA -0.922 61.368 62.300 -0.016 0.000 1.015 242 V CB 1.950 33.882 31.823 0.181 0.000 1.050 242 V HN 0.742 nan 8.190 nan 0.000 0.433 243 D N 2.231 122.637 120.400 0.010 0.000 2.708 243 D HA -0.156 4.477 4.640 -0.011 0.000 0.236 243 D C 0.352 176.395 176.300 -0.428 0.000 1.146 243 D CA 1.375 55.368 54.000 -0.012 0.000 0.662 243 D CB -0.860 39.939 40.800 -0.003 0.000 1.059 243 D HN 1.073 nan 8.370 nan 0.000 0.428 244 N N 0.355 118.768 118.700 -0.478 0.000 2.843 244 N HA 0.025 4.758 4.740 -0.011 0.000 0.284 244 N C 0.033 175.165 175.510 -0.631 0.000 1.274 244 N CA -0.462 51.911 53.050 -1.128 0.000 1.045 244 N CB -0.494 37.623 38.487 -0.616 0.000 1.370 244 N HN 0.475 nan 8.380 nan 0.000 0.525 245 W N -0.612 120.478 121.300 -0.350 0.000 2.781 245 W HA 0.558 5.212 4.660 -0.011 0.000 0.345 245 W C -0.598 176.031 176.519 0.183 0.000 1.085 245 W CA -1.119 56.241 57.345 0.024 0.000 1.198 245 W CB 0.781 30.265 29.460 0.040 0.000 1.423 245 W HN -0.153 nan 8.180 nan 0.000 0.532 246 R N 2.791 123.563 120.500 0.454 0.000 2.407 246 R HA 0.444 4.778 4.340 -0.011 0.000 0.303 246 R C -2.307 174.191 176.300 0.331 0.000 0.981 246 R CA -1.609 54.645 56.100 0.258 0.000 0.905 246 R CB 1.466 31.907 30.300 0.236 0.000 1.099 246 R HN 0.084 nan 8.270 nan 0.000 0.459 247 P HA -0.000 nan 4.420 nan 0.000 0.269 247 P C -1.005 176.343 177.300 0.079 0.000 1.217 247 P CA -0.087 63.155 63.100 0.237 0.000 0.783 247 P CB 0.604 32.372 31.700 0.113 0.000 0.898 248 A N 2.476 125.318 122.820 0.037 0.000 2.498 248 A HA 0.162 4.475 4.320 -0.011 0.000 0.239 248 A C 0.221 177.779 177.584 -0.043 0.000 1.068 248 A CA 0.179 52.190 52.037 -0.044 0.000 0.766 248 A CB -0.300 18.665 19.000 -0.059 0.000 1.003 248 A HN 0.438 nan 8.150 nan 0.000 0.497 249 Q N 0.730 120.492 119.800 -0.064 0.000 2.297 249 Q HA 0.466 4.800 4.340 -0.011 0.000 0.268 249 Q C -2.579 173.388 176.000 -0.056 0.000 1.045 249 Q CA -2.131 53.645 55.803 -0.046 0.000 0.861 249 Q CB 0.577 29.302 28.738 -0.022 0.000 1.344 249 Q HN 0.469 nan 8.270 nan 0.000 0.452 250 P HA -0.038 nan 4.420 nan 0.000 0.264 250 P C 0.602 177.876 177.300 -0.044 0.000 1.193 250 P CA -0.086 62.989 63.100 -0.041 0.000 0.763 250 P CB 0.462 32.145 31.700 -0.027 0.000 0.810 251 L N 3.942 125.129 121.223 -0.061 0.000 2.093 251 L HA -0.086 4.247 4.340 -0.011 0.000 0.208 251 L C 0.670 177.529 176.870 -0.019 0.000 1.085 251 L CA 1.412 56.213 54.840 -0.066 0.000 0.755 251 L CB -1.076 40.928 42.059 -0.092 0.000 0.904 251 L HN 0.428 nan 8.230 nan 0.000 0.435 252 K N 0.740 121.131 120.400 -0.014 0.000 3.257 252 K HA -0.324 3.990 4.320 -0.011 0.000 0.270 252 K C 0.666 177.272 176.600 0.010 0.000 0.984 252 K CA 0.683 56.970 56.287 0.001 0.000 0.739 252 K CB -1.932 30.575 32.500 0.012 0.000 1.351 252 K HN 0.668 nan 8.250 nan 0.000 0.463 253 N N -0.823 117.880 118.700 0.005 0.000 2.972 253 N HA -0.228 4.506 4.740 -0.011 0.000 0.225 253 N C -0.238 175.286 175.510 0.024 0.000 0.883 253 N CA 1.410 54.468 53.050 0.013 0.000 1.010 253 N CB -0.185 38.312 38.487 0.016 0.000 1.052 253 N HN 0.458 nan 8.380 nan 0.000 0.598 254 R N 1.328 121.848 120.500 0.033 0.000 2.827 254 R HA 0.084 4.418 4.340 -0.011 0.000 0.269 254 R C 0.355 176.682 176.300 0.046 0.000 1.048 254 R CA 0.541 56.678 56.100 0.061 0.000 1.173 254 R CB 0.394 30.753 30.300 0.098 0.000 1.070 254 R HN 0.261 nan 8.270 nan 0.000 0.498 255 Q N 1.767 121.609 119.800 0.070 0.000 2.340 255 Q HA 0.350 4.684 4.340 -0.011 0.000 0.268 255 Q C -1.204 174.854 176.000 0.097 0.000 1.031 255 Q CA -0.597 55.241 55.803 0.058 0.000 0.804 255 Q CB 1.363 30.131 28.738 0.050 0.000 1.286 255 Q HN 0.503 nan 8.270 nan 0.000 0.448 256 I N 4.298 124.910 120.570 0.070 0.000 2.315 256 I HA 0.292 4.455 4.170 -0.011 0.000 0.291 256 I C -0.169 176.027 176.117 0.131 0.000 1.006 256 I CA -0.446 60.925 61.300 0.119 0.000 1.265 256 I CB 0.931 38.945 38.000 0.022 0.000 1.387 256 I HN 0.382 nan 8.210 nan 0.000 0.475 257 K N 5.506 126.009 120.400 0.171 0.000 2.123 257 K HA 0.794 5.107 4.320 -0.011 0.000 0.259 257 K C -0.596 176.066 176.600 0.104 0.000 0.960 257 K CA -0.717 55.623 56.287 0.090 0.000 0.872 257 K CB 2.278 34.803 32.500 0.042 0.000 1.079 257 K HN 0.631 nan 8.250 nan 0.000 0.440 258 A N 0.753 123.533 122.820 -0.067 0.000 2.337 258 A HA 0.301 4.614 4.320 -0.011 0.000 0.329 258 A C 0.602 177.913 177.584 -0.456 0.000 1.146 258 A CA -0.646 51.193 52.037 -0.330 0.000 0.800 258 A CB 1.043 19.675 19.000 -0.614 0.000 1.220 258 A HN 0.750 nan 8.150 nan 0.000 0.472 259 S N 0.583 115.937 115.700 -0.576 0.000 2.605 259 S HA 0.424 4.888 4.470 -0.011 0.000 0.217 259 S C 0.108 174.683 174.600 -0.041 0.000 0.958 259 S CA 0.209 58.114 58.200 -0.493 0.000 0.919 259 S CB -0.864 61.744 63.200 -0.986 0.000 0.780 259 S HN 1.250 nan 8.310 nan 0.000 0.507 260 F N 0.000 119.925 119.950 -0.042 0.000 2.286 260 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 260 F CA 0.000 58.040 58.000 0.067 0.000 1.383 260 F CB 0.000 38.921 39.000 -0.131 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574