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 1u7x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDEFEMIKRN TSEIISEEEL REVLKKDEKS AQIGFEPSGK IHLGHYLQIK DATA SEQUENCE KMIDLQNAGF DIIILLADLH AYLNQKGELD EIRKIGDYNK KVFEAMGLKA DATA SEQUENCE KYVYGSTFQL DKDYTLNVYR LALKTTLKRA RRSMELIARE DENPKVAEVI DATA SEQUENCE YPIMQVNAIH YPGVDVAVGG MEQRKIHMLA RELLPKKVVC IHNPVLTGLD DATA SEQUENCE GEGKMSSSKG NFIAVDDSPE EIRAKIKKAY CPAGVVEGNP IMEIAKYFLE DATA SEQUENCE YPLTIKRPEK FGGDLTVNSY EELESLFKNK ELHPMDLKNA VAEELIKILE DATA SEQUENCE PIRKRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 2.685 123.120 120.400 0.059 0.000 3.400 2 D HA -0.158 4.483 4.640 0.001 0.000 0.226 2 D C 0.497 176.867 176.300 0.117 0.000 1.152 2 D CA 1.171 55.226 54.000 0.091 0.000 1.008 2 D CB -0.075 40.782 40.800 0.095 0.000 0.866 2 D HN 0.581 nan 8.370 nan 0.000 0.402 3 E N 1.152 121.416 120.200 0.107 0.000 2.233 3 E HA -0.231 4.120 4.350 0.001 0.000 0.199 3 E C 1.709 178.365 176.600 0.094 0.000 1.004 3 E CA 1.261 57.715 56.400 0.090 0.000 0.819 3 E CB -0.173 29.588 29.700 0.102 0.000 0.738 3 E HN 0.719 nan 8.360 nan 0.000 0.478 4 F N 2.082 122.040 119.950 0.014 0.000 2.126 4 F HA -0.203 4.324 4.527 0.000 0.000 0.299 4 F C 2.224 178.014 175.800 -0.016 0.000 1.096 4 F CA 1.751 59.752 58.000 0.002 0.000 1.255 4 F CB 0.042 39.045 39.000 0.005 0.000 0.997 4 F HN -0.139 nan 8.300 nan 0.000 0.479 5 E N -0.164 120.179 120.200 0.238 0.000 2.216 5 E HA -0.118 4.232 4.350 0.001 0.000 0.192 5 E C 2.103 178.687 176.600 -0.028 0.000 0.988 5 E CA 1.096 57.569 56.400 0.121 0.000 0.834 5 E CB -0.178 29.625 29.700 0.171 0.000 0.772 5 E HN 0.283 nan 8.360 nan 0.000 0.479 6 M N -0.001 119.587 119.600 -0.021 0.000 2.059 6 M HA -0.119 4.361 4.480 0.001 0.000 0.259 6 M C 2.329 178.565 176.300 -0.107 0.000 1.072 6 M CA 1.435 56.709 55.300 -0.044 0.000 1.117 6 M CB -1.010 31.579 32.600 -0.019 0.000 1.320 6 M HN 0.189 nan 8.290 nan 0.000 0.408 7 I N -0.410 120.064 120.570 -0.159 0.000 2.226 7 I HA -0.290 3.881 4.170 0.001 0.000 0.245 7 I C 2.580 178.527 176.117 -0.282 0.000 1.100 7 I CA 0.984 62.145 61.300 -0.231 0.000 1.374 7 I CB -0.689 37.136 38.000 -0.292 0.000 1.057 7 I HN 0.277 nan 8.210 nan 0.000 0.413 8 K N 1.903 122.077 120.400 -0.376 0.000 2.127 8 K HA -0.177 4.143 4.320 0.001 0.000 0.208 8 K C 1.053 177.537 176.600 -0.193 0.000 1.047 8 K CA 0.920 56.986 56.287 -0.369 0.000 0.927 8 K CB -0.436 31.835 32.500 -0.382 0.000 0.716 8 K HN 0.239 nan 8.250 nan 0.000 0.450 9 R N 1.916 122.330 120.500 -0.142 0.000 2.481 9 R HA -0.135 4.206 4.340 0.001 0.000 0.291 9 R C -0.405 175.847 176.300 -0.080 0.000 0.934 9 R CA 0.575 56.620 56.100 -0.092 0.000 1.116 9 R CB -0.159 30.094 30.300 -0.079 0.000 0.895 9 R HN 0.253 nan 8.270 nan 0.000 0.410 10 N N 2.482 121.159 118.700 -0.039 0.000 2.688 10 N HA -0.164 4.576 4.740 0.001 0.000 0.258 10 N C -1.465 174.029 175.510 -0.026 0.000 1.016 10 N CA 1.753 54.824 53.050 0.035 0.000 0.747 10 N CB -0.670 37.874 38.487 0.095 0.000 0.895 10 N HN 0.606 nan 8.380 nan 0.000 0.543 11 T N -0.708 113.819 114.554 -0.045 0.000 2.881 11 T HA 0.295 4.645 4.350 0.001 0.000 0.291 11 T C 1.070 175.745 174.700 -0.042 0.000 0.990 11 T CA -0.530 61.524 62.100 -0.078 0.000 0.976 11 T CB 1.599 70.390 68.868 -0.128 0.000 0.970 11 T HN 0.041 nan 8.240 nan 0.000 0.438 12 S N 2.663 118.347 115.700 -0.027 0.000 2.469 12 S HA -0.023 4.447 4.470 0.001 0.000 0.238 12 S C 0.724 175.323 174.600 -0.002 0.000 0.998 12 S CA 0.771 58.972 58.200 0.002 0.000 0.957 12 S CB -0.221 62.987 63.200 0.014 0.000 0.764 12 S HN 0.886 nan 8.310 nan 0.000 0.514 13 E N -1.058 119.121 120.200 -0.034 0.000 2.374 13 E HA 0.276 4.626 4.350 0.001 0.000 0.281 13 E C -1.865 174.646 176.600 -0.149 0.000 1.170 13 E CA -0.742 55.619 56.400 -0.065 0.000 0.919 13 E CB 0.139 29.819 29.700 -0.033 0.000 1.218 13 E HN 0.085 nan 8.360 nan 0.000 0.425 14 I N 2.120 122.597 120.570 -0.155 0.000 2.521 14 I HA 0.231 4.402 4.170 0.001 0.000 0.277 14 I C -0.399 175.616 176.117 -0.169 0.000 1.054 14 I CA -1.037 60.142 61.300 -0.202 0.000 1.117 14 I CB 1.258 39.153 38.000 -0.175 0.000 1.217 14 I HN 0.508 nan 8.210 nan 0.000 0.469 15 I N 4.775 125.194 120.570 -0.251 0.000 2.705 15 I HA -0.071 4.099 4.170 0.001 0.000 0.291 15 I C 1.037 177.094 176.117 -0.100 0.000 1.146 15 I CA 1.041 62.239 61.300 -0.168 0.000 1.383 15 I CB -0.699 37.177 38.000 -0.206 0.000 1.454 15 I HN 0.782 nan 8.210 nan 0.000 0.581 16 S N 4.043 119.715 115.700 -0.047 0.000 4.056 16 S HA -0.092 4.378 4.470 0.001 0.000 0.584 16 S C 1.342 175.961 174.600 0.032 0.000 0.697 16 S CA 0.367 58.563 58.200 -0.006 0.000 1.339 16 S CB -0.754 62.442 63.200 -0.007 0.000 0.765 16 S HN 0.754 nan 8.310 nan 0.000 0.764 17 E N 1.346 121.591 120.200 0.074 0.000 2.049 17 E HA -0.290 4.060 4.350 0.001 0.000 0.198 17 E C 1.845 178.571 176.600 0.211 0.000 1.007 17 E CA 1.803 58.332 56.400 0.215 0.000 0.809 17 E CB -0.208 29.693 29.700 0.336 0.000 0.749 17 E HN 0.995 nan 8.360 nan 0.000 0.450 18 E N 1.847 122.104 120.200 0.095 0.000 2.108 18 E HA -0.283 4.068 4.350 0.001 0.000 0.203 18 E C 1.811 178.445 176.600 0.057 0.000 1.022 18 E CA 1.969 58.392 56.400 0.039 0.000 0.823 18 E CB -0.442 29.263 29.700 0.009 0.000 0.744 18 E HN 0.326 nan 8.360 nan 0.000 0.456 19 E N 0.409 120.642 120.200 0.055 0.000 2.110 19 E HA -0.135 4.215 4.350 0.001 0.000 0.193 19 E C 2.160 178.811 176.600 0.085 0.000 0.988 19 E CA 1.067 57.498 56.400 0.051 0.000 0.804 19 E CB -0.235 29.483 29.700 0.031 0.000 0.745 19 E HN 0.340 nan 8.360 nan 0.000 0.458 20 L N 0.925 122.220 121.223 0.119 0.000 2.012 20 L HA -0.264 4.076 4.340 0.001 0.000 0.210 20 L C 2.422 179.425 176.870 0.221 0.000 1.073 20 L CA 1.551 56.487 54.840 0.162 0.000 0.748 20 L CB -0.142 42.003 42.059 0.143 0.000 0.891 20 L HN 0.127 nan 8.230 nan 0.000 0.431 21 R N -0.080 120.563 120.500 0.239 0.000 2.080 21 R HA -0.225 4.116 4.340 0.001 0.000 0.236 21 R C 2.011 178.367 176.300 0.093 0.000 1.137 21 R CA 2.028 58.228 56.100 0.167 0.000 0.943 21 R CB -0.503 29.810 30.300 0.021 0.000 0.846 21 R HN 0.532 nan 8.270 nan 0.000 0.431 22 E N 0.302 120.539 120.200 0.061 0.000 2.171 22 E HA -0.191 4.160 4.350 0.001 0.000 0.197 22 E C 2.013 178.632 176.600 0.031 0.000 0.997 22 E CA 1.499 57.918 56.400 0.031 0.000 0.810 22 E CB -0.112 29.601 29.700 0.022 0.000 0.738 22 E HN 0.176 nan 8.360 nan 0.000 0.467 23 V N 1.468 121.421 119.914 0.066 0.000 2.255 23 V HA -0.234 3.887 4.120 0.001 0.000 0.243 23 V C 2.340 178.430 176.094 -0.006 0.000 1.038 23 V CA 1.411 63.738 62.300 0.044 0.000 1.008 23 V CB -0.581 31.335 31.823 0.155 0.000 0.645 23 V HN 0.247 nan 8.190 nan 0.000 0.449 24 L N -0.162 121.120 121.223 0.098 0.000 2.211 24 L HA -0.284 4.057 4.340 0.001 0.000 0.216 24 L C 2.585 179.453 176.870 -0.003 0.000 1.092 24 L CA 1.669 56.555 54.840 0.077 0.000 0.767 24 L CB -0.808 41.358 42.059 0.179 0.000 0.894 24 L HN 0.371 nan 8.230 nan 0.000 0.437 25 K N 0.201 120.600 120.400 -0.002 0.000 2.057 25 K HA -0.079 4.241 4.320 0.001 0.000 0.207 25 K C 0.777 177.347 176.600 -0.049 0.000 1.049 25 K CA 0.761 57.036 56.287 -0.019 0.000 0.931 25 K CB -0.073 32.419 32.500 -0.013 0.000 0.714 25 K HN 0.340 nan 8.250 nan 0.000 0.440 26 K N 1.607 121.962 120.400 -0.076 0.000 2.397 26 K HA -0.076 4.245 4.320 0.001 0.000 0.265 26 K C 0.847 177.374 176.600 -0.122 0.000 0.982 26 K CA 0.468 56.695 56.287 -0.100 0.000 0.931 26 K CB 0.377 32.802 32.500 -0.124 0.000 0.943 26 K HN 0.244 nan 8.250 nan 0.000 0.501 27 D N 0.376 120.714 120.400 -0.104 0.000 2.259 27 D HA -0.105 4.535 4.640 0.001 0.000 0.216 27 D C 0.271 176.495 176.300 -0.127 0.000 0.961 27 D CA 0.740 54.681 54.000 -0.097 0.000 0.878 27 D CB 0.062 40.823 40.800 -0.065 0.000 1.009 27 D HN 0.383 nan 8.370 nan 0.000 0.490 28 E N 1.217 121.341 120.200 -0.127 0.000 2.035 28 E HA 0.261 4.612 4.350 0.001 0.000 0.271 28 E C -0.939 175.545 176.600 -0.192 0.000 0.953 28 E CA -0.599 55.719 56.400 -0.135 0.000 0.777 28 E CB 0.463 30.107 29.700 -0.094 0.000 1.104 28 E HN 0.265 nan 8.360 nan 0.000 0.408 29 K N 1.787 122.013 120.400 -0.290 0.000 2.468 29 K HA 0.701 5.021 4.320 0.001 0.000 0.252 29 K C -0.982 175.440 176.600 -0.298 0.000 0.932 29 K CA -0.939 55.089 56.287 -0.431 0.000 0.794 29 K CB 1.655 33.579 32.500 -0.960 0.000 1.241 29 K HN 0.334 nan 8.250 nan 0.000 0.428 30 S N 0.985 116.642 115.700 -0.072 0.000 2.599 30 S HA 0.910 5.381 4.470 0.001 0.000 0.287 30 S C -1.064 173.665 174.600 0.214 0.000 1.105 30 S CA -0.702 57.550 58.200 0.087 0.000 0.899 30 S CB 2.022 65.227 63.200 0.009 0.000 1.100 30 S HN 1.015 nan 8.310 nan 0.000 0.482 31 A N 1.187 124.111 122.820 0.173 0.000 2.594 31 A HA 0.818 5.139 4.320 0.001 0.000 0.295 31 A C -1.209 176.375 177.584 0.001 0.000 1.071 31 A CA -0.872 51.217 52.037 0.086 0.000 0.685 31 A CB 1.702 20.723 19.000 0.035 0.000 1.285 31 A HN 1.229 nan 8.150 nan 0.000 0.405 32 Q N 0.642 120.426 119.800 -0.026 0.000 2.456 32 Q HA 0.864 5.204 4.340 0.001 0.000 0.283 32 Q C -1.423 174.527 176.000 -0.083 0.000 1.084 32 Q CA -0.689 55.080 55.803 -0.058 0.000 0.801 32 Q CB 2.070 30.791 28.738 -0.028 0.000 1.434 32 Q HN 0.987 nan 8.270 nan 0.000 0.419 33 I N -0.037 120.446 120.570 -0.145 0.000 3.042 33 I HA 0.847 5.018 4.170 0.001 0.000 0.310 33 I C -1.055 174.910 176.117 -0.253 0.000 1.117 33 I CA -1.031 60.127 61.300 -0.236 0.000 1.003 33 I CB 2.378 40.151 38.000 -0.377 0.000 1.228 33 I HN 0.862 nan 8.210 nan 0.000 0.443 34 G N 3.653 112.256 108.800 -0.328 0.000 2.495 34 G HA2 0.712 4.673 3.960 0.001 0.000 0.318 34 G HA3 0.712 4.673 3.960 0.001 0.000 0.318 34 G C -1.916 172.819 174.900 -0.274 0.000 1.257 34 G CA -0.247 44.744 45.100 -0.181 0.000 0.962 34 G HN 0.324 nan 8.290 nan 0.000 0.483 35 F N -0.287 119.734 119.950 0.119 0.000 2.591 35 F HA 0.420 4.947 4.527 0.001 0.000 0.309 35 F C 0.040 175.943 175.800 0.172 0.000 1.098 35 F CA -1.139 56.966 58.000 0.175 0.000 0.937 35 F CB 2.840 42.005 39.000 0.275 0.000 1.250 35 F HN 0.478 nan 8.300 nan 0.000 0.447 36 E N 4.429 124.874 120.200 0.408 0.000 2.167 36 E HA 0.373 4.723 4.350 0.001 0.000 0.284 36 E C -2.444 174.283 176.600 0.212 0.000 1.016 36 E CA -2.072 54.490 56.400 0.271 0.000 0.817 36 E CB 1.044 30.879 29.700 0.225 0.000 1.080 36 E HN 0.202 nan 8.360 nan 0.000 0.397 37 P HA -0.150 nan 4.420 nan 0.000 0.262 37 P C -1.203 176.126 177.300 0.049 0.000 1.151 37 P CA 0.576 63.727 63.100 0.085 0.000 0.757 37 P CB 0.581 32.347 31.700 0.110 0.000 0.754 38 S N 1.700 117.376 115.700 -0.040 0.000 2.542 38 S HA 0.637 5.107 4.470 0.001 0.000 0.293 38 S C 1.294 175.852 174.600 -0.070 0.000 1.089 38 S CA -0.146 58.013 58.200 -0.069 0.000 0.961 38 S CB 1.322 64.433 63.200 -0.147 0.000 1.062 38 S HN 0.443 nan 8.310 nan 0.000 0.483 39 G N 2.884 111.649 108.800 -0.060 0.000 2.496 39 G HA2 0.098 4.059 3.960 0.001 0.000 0.214 39 G HA3 0.098 4.059 3.960 0.001 0.000 0.214 39 G C 0.040 174.902 174.900 -0.063 0.000 1.234 39 G CA 0.498 45.562 45.100 -0.059 0.000 0.807 39 G HN 0.610 nan 8.290 nan 0.000 0.543 40 K N 0.592 120.895 120.400 -0.162 0.000 2.201 40 K HA 0.361 4.681 4.320 0.001 0.000 0.278 40 K C -0.827 175.528 176.600 -0.408 0.000 1.027 40 K CA -0.441 55.702 56.287 -0.240 0.000 0.909 40 K CB 1.675 33.957 32.500 -0.365 0.000 1.062 40 K HN 0.026 nan 8.250 nan 0.000 0.465 41 I N 5.816 126.138 120.570 -0.413 0.000 2.347 41 I HA 0.090 4.261 4.170 0.001 0.000 0.283 41 I C 0.229 176.136 176.117 -0.349 0.000 1.058 41 I CA -0.527 60.373 61.300 -0.667 0.000 1.202 41 I CB -0.099 37.500 38.000 -0.669 0.000 1.386 41 I HN 0.696 nan 8.210 nan 0.000 0.475 42 H N 4.689 123.762 119.070 0.004 0.000 2.490 42 H HA 0.407 4.964 4.556 0.001 0.000 0.354 42 H C 1.028 176.462 175.328 0.176 0.000 1.365 42 H CA -0.935 55.149 56.048 0.059 0.000 1.413 42 H CB 0.543 30.327 29.762 0.038 0.000 1.631 42 H HN 0.330 nan 8.280 nan 0.000 0.607 43 L N -0.187 121.254 121.223 0.364 0.000 2.189 43 L HA -0.178 4.163 4.340 0.001 0.000 0.214 43 L C 2.550 179.694 176.870 0.458 0.000 1.097 43 L CA 1.436 56.450 54.840 0.290 0.000 0.764 43 L CB -1.035 41.054 42.059 0.050 0.000 0.900 43 L HN 0.978 nan 8.230 nan 0.000 0.436 44 G N -0.183 108.954 108.800 0.562 0.000 2.553 44 G HA2 -0.332 3.628 3.960 0.001 0.000 0.218 44 G HA3 -0.332 3.628 3.960 0.001 0.000 0.218 44 G C 1.124 176.186 174.900 0.270 0.000 1.195 44 G CA 1.357 46.684 45.100 0.378 0.000 0.779 44 G HN 0.445 nan 8.290 nan 0.000 0.577 45 H N -1.618 117.613 119.070 0.269 0.000 2.353 45 H HA -0.058 4.499 4.556 0.001 0.000 0.300 45 H C 2.217 177.705 175.328 0.268 0.000 1.090 45 H CA 1.368 57.493 56.048 0.129 0.000 1.327 45 H CB -0.430 29.239 29.762 -0.154 0.000 1.383 45 H HN 0.327 nan 8.280 nan 0.000 0.508 46 Y N 1.257 121.721 120.300 0.273 0.000 2.081 46 Y HA -0.263 4.288 4.550 0.001 0.000 0.280 46 Y C 2.428 178.516 175.900 0.314 0.000 1.163 46 Y CA 1.233 59.481 58.100 0.246 0.000 1.135 46 Y CB -0.974 37.585 38.460 0.165 0.000 0.970 46 Y HN 0.246 nan 8.280 nan 0.000 0.498 47 L N 0.480 121.955 121.223 0.420 0.000 2.151 47 L HA -0.297 4.044 4.340 0.001 0.000 0.215 47 L C 2.059 178.939 176.870 0.017 0.000 1.084 47 L CA 2.261 57.175 54.840 0.125 0.000 0.764 47 L CB -0.555 41.510 42.059 0.009 0.000 0.891 47 L HN 0.409 nan 8.230 nan 0.000 0.435 48 Q N -1.767 118.104 119.800 0.118 0.000 2.390 48 Q HA 0.079 4.419 4.340 0.001 0.000 0.216 48 Q C 2.026 178.071 176.000 0.075 0.000 0.916 48 Q CA 0.386 56.232 55.803 0.071 0.000 0.911 48 Q CB 0.175 28.981 28.738 0.113 0.000 1.035 48 Q HN 0.398 nan 8.270 nan 0.000 0.541 49 I N 1.642 122.302 120.570 0.150 0.000 2.700 49 I HA -0.224 3.947 4.170 0.001 0.000 0.261 49 I C 1.743 177.907 176.117 0.078 0.000 1.219 49 I CA 1.439 62.770 61.300 0.052 0.000 1.463 49 I CB -0.559 37.444 38.000 0.005 0.000 1.092 49 I HN 0.216 nan 8.210 nan 0.000 0.452 50 K N 0.867 121.317 120.400 0.083 0.000 1.980 50 K HA -0.179 4.141 4.320 0.001 0.000 0.208 50 K C 2.099 178.683 176.600 -0.026 0.000 1.043 50 K CA 0.933 57.232 56.287 0.020 0.000 0.938 50 K CB -0.176 32.274 32.500 -0.085 0.000 0.724 50 K HN -0.103 nan 8.250 nan 0.000 0.438 51 K N 1.122 121.486 120.400 -0.061 0.000 2.127 51 K HA -0.142 4.178 4.320 0.001 0.000 0.208 51 K C 1.966 178.501 176.600 -0.108 0.000 1.047 51 K CA 1.571 57.798 56.287 -0.100 0.000 0.927 51 K CB -0.166 32.260 32.500 -0.123 0.000 0.716 51 K HN 0.037 nan 8.250 nan 0.000 0.450 52 M N 0.051 119.599 119.600 -0.087 0.000 2.108 52 M HA -0.118 4.363 4.480 0.001 0.000 0.261 52 M C 2.213 178.474 176.300 -0.064 0.000 1.066 52 M CA 1.498 56.740 55.300 -0.096 0.000 1.107 52 M CB -0.778 31.768 32.600 -0.090 0.000 1.356 52 M HN 0.167 nan 8.290 nan 0.000 0.406 53 I N 0.105 120.659 120.570 -0.026 0.000 2.286 53 I HA -0.303 3.868 4.170 0.001 0.000 0.248 53 I C 1.936 178.048 176.117 -0.009 0.000 1.115 53 I CA 1.019 62.322 61.300 0.004 0.000 1.392 53 I CB -0.561 37.461 38.000 0.037 0.000 1.065 53 I HN 0.272 nan 8.210 nan 0.000 0.418 54 D N 1.003 121.379 120.400 -0.040 0.000 2.123 54 D HA -0.178 4.462 4.640 0.001 0.000 0.196 54 D C 2.280 178.544 176.300 -0.059 0.000 0.992 54 D CA 1.398 55.367 54.000 -0.052 0.000 0.833 54 D CB -0.243 40.503 40.800 -0.090 0.000 0.954 54 D HN 0.333 nan 8.370 nan 0.000 0.455 55 L N 0.690 121.840 121.223 -0.123 0.000 2.217 55 L HA -0.154 4.186 4.340 0.001 0.000 0.211 55 L C 2.661 179.574 176.870 0.071 0.000 1.107 55 L CA 0.708 55.441 54.840 -0.179 0.000 0.783 55 L CB -0.260 41.528 42.059 -0.450 0.000 0.919 55 L HN 0.086 nan 8.230 nan 0.000 0.442 56 Q N -0.902 118.929 119.800 0.051 0.000 2.187 56 Q HA -0.123 4.218 4.340 0.001 0.000 0.199 56 Q C 1.420 177.475 176.000 0.092 0.000 0.957 56 Q CA 1.165 57.023 55.803 0.091 0.000 0.857 56 Q CB -0.182 28.590 28.738 0.056 0.000 0.929 56 Q HN 0.392 nan 8.270 nan 0.000 0.453 57 N N 0.849 119.590 118.700 0.069 0.000 2.457 57 N HA 0.025 4.766 4.740 0.001 0.000 0.180 57 N C 1.221 176.781 175.510 0.083 0.000 1.050 57 N CA 1.082 54.169 53.050 0.062 0.000 0.906 57 N CB 0.198 38.710 38.487 0.041 0.000 0.968 57 N HN 0.450 nan 8.380 nan 0.000 0.445 58 A N -0.323 122.578 122.820 0.135 0.000 2.178 58 A HA 0.453 4.773 4.320 0.001 0.000 0.211 58 A C 1.623 179.315 177.584 0.181 0.000 1.157 58 A CA 1.085 53.232 52.037 0.184 0.000 0.780 58 A CB 0.096 19.264 19.000 0.281 0.000 0.828 58 A HN 0.310 nan 8.150 nan 0.000 0.476 59 G N -1.707 107.195 108.800 0.170 0.000 2.428 59 G HA2 -0.153 3.807 3.960 0.001 0.000 0.199 59 G HA3 -0.153 3.807 3.960 0.001 0.000 0.199 59 G C 0.034 174.967 174.900 0.056 0.000 1.005 59 G CA -0.279 44.859 45.100 0.062 0.000 0.671 59 G HN 0.261 nan 8.290 nan 0.000 0.485 60 F N 3.676 123.614 119.950 -0.019 0.000 2.593 60 F HA 0.206 4.733 4.527 0.001 0.000 0.393 60 F C 0.861 176.644 175.800 -0.028 0.000 1.037 60 F CA -0.012 57.971 58.000 -0.028 0.000 1.195 60 F CB 0.331 39.308 39.000 -0.038 0.000 1.034 60 F HN 0.036 nan 8.300 nan 0.000 0.552 61 D N 5.238 125.694 120.400 0.094 0.000 2.358 61 D HA 0.078 4.719 4.640 0.001 0.000 0.258 61 D C 0.421 176.754 176.300 0.056 0.000 1.223 61 D CA 0.031 54.063 54.000 0.052 0.000 0.886 61 D CB 0.991 41.797 40.800 0.009 0.000 1.120 61 D HN 0.131 nan 8.370 nan 0.000 0.482 62 I N 3.096 123.685 120.570 0.032 0.000 2.575 62 I HA 0.248 4.418 4.170 0.001 0.000 0.285 62 I C 0.730 176.806 176.117 -0.070 0.000 1.085 62 I CA -0.167 61.122 61.300 -0.019 0.000 1.403 62 I CB 0.498 38.473 38.000 -0.042 0.000 1.409 62 I HN 0.211 nan 8.210 nan 0.000 0.557 63 I N 6.168 126.677 120.570 -0.102 0.000 2.500 63 I HA 0.326 4.496 4.170 0.001 0.000 0.286 63 I C -0.559 175.450 176.117 -0.180 0.000 1.063 63 I CA -0.506 60.715 61.300 -0.130 0.000 1.062 63 I CB 2.082 40.039 38.000 -0.071 0.000 1.223 63 I HN 0.245 nan 8.210 nan 0.000 0.435 64 I N 6.685 127.078 120.570 -0.294 0.000 2.437 64 I HA 0.356 4.527 4.170 0.001 0.000 0.298 64 I C -0.428 175.630 176.117 -0.098 0.000 0.984 64 I CA -0.841 60.314 61.300 -0.241 0.000 1.214 64 I CB 1.757 39.508 38.000 -0.416 0.000 1.365 64 I HN 0.331 nan 8.210 nan 0.000 0.469 65 L N 7.575 128.794 121.223 -0.007 0.000 2.353 65 L HA 0.445 4.786 4.340 0.001 0.000 0.270 65 L C -0.898 176.027 176.870 0.091 0.000 1.003 65 L CA -0.199 54.677 54.840 0.060 0.000 0.862 65 L CB 0.771 42.901 42.059 0.118 0.000 1.221 65 L HN 0.380 nan 8.230 nan 0.000 0.430 66 L N 5.845 127.068 121.223 0.000 0.000 2.385 66 L HA 0.394 4.735 4.340 0.001 0.000 0.285 66 L C 1.060 177.949 176.870 0.032 0.000 1.125 66 L CA -0.305 54.525 54.840 -0.018 0.000 0.890 66 L CB 0.608 42.468 42.059 -0.331 0.000 1.251 66 L HN 0.826 nan 8.230 nan 0.000 0.445 67 A N 2.552 125.463 122.820 0.151 0.000 3.051 67 A HA 0.001 4.321 4.320 0.001 0.000 0.275 67 A C 1.418 179.085 177.584 0.139 0.000 1.900 67 A CA -0.281 51.853 52.037 0.162 0.000 1.496 67 A CB -0.531 18.735 19.000 0.444 0.000 1.013 67 A HN 0.810 nan 8.150 nan 0.000 0.611 68 D N 1.370 121.847 120.400 0.128 0.000 2.269 68 D HA -0.173 4.467 4.640 0.001 0.000 0.208 68 D C 1.435 177.805 176.300 0.117 0.000 0.963 68 D CA 0.227 54.339 54.000 0.186 0.000 0.864 68 D CB -0.078 40.934 40.800 0.354 0.000 0.936 68 D HN 0.424 nan 8.370 nan 0.000 0.505 69 L N 1.091 122.294 121.223 -0.033 0.000 2.044 69 L HA -0.133 4.207 4.340 0.001 0.000 0.205 69 L C 2.363 179.221 176.870 -0.020 0.000 1.075 69 L CA 1.671 56.450 54.840 -0.101 0.000 0.747 69 L CB -0.988 40.885 42.059 -0.311 0.000 0.903 69 L HN 0.090 nan 8.230 nan 0.000 0.435 70 H N 0.126 119.245 119.070 0.083 0.000 2.289 70 H HA -0.134 4.422 4.556 0.001 0.000 0.296 70 H C 2.158 177.527 175.328 0.067 0.000 1.091 70 H CA 1.528 57.612 56.048 0.060 0.000 1.274 70 H CB -0.555 29.236 29.762 0.049 0.000 1.364 70 H HN 0.404 nan 8.280 nan 0.000 0.490 71 A N 0.995 123.938 122.820 0.204 0.000 1.917 71 A HA -0.266 4.054 4.320 0.001 0.000 0.219 71 A C 2.384 180.035 177.584 0.111 0.000 1.182 71 A CA 1.876 53.995 52.037 0.137 0.000 0.633 71 A CB -1.129 17.953 19.000 0.138 0.000 0.819 71 A HN 0.503 nan 8.150 nan 0.000 0.448 72 Y N 0.342 120.661 120.300 0.031 0.000 2.070 72 Y HA -0.191 4.360 4.550 0.001 0.000 0.279 72 Y C 2.026 177.932 175.900 0.010 0.000 1.134 72 Y CA 1.929 60.036 58.100 0.012 0.000 1.113 72 Y CB -0.618 37.838 38.460 -0.006 0.000 0.981 72 Y HN 0.205 nan 8.280 nan 0.000 0.487 73 L N 0.624 122.068 121.223 0.368 0.000 2.051 73 L HA -0.346 3.994 4.340 0.001 0.000 0.214 73 L C 1.200 178.099 176.870 0.049 0.000 1.076 73 L CA 2.000 56.982 54.840 0.238 0.000 0.758 73 L CB -0.736 41.438 42.059 0.191 0.000 0.890 73 L HN 0.343 nan 8.230 nan 0.000 0.433 74 N N 0.702 119.416 118.700 0.023 0.000 2.542 74 N HA -0.033 4.708 4.740 0.001 0.000 0.234 74 N C -0.224 175.252 175.510 -0.057 0.000 1.257 74 N CA -0.212 52.828 53.050 -0.017 0.000 0.883 74 N CB 0.023 38.503 38.487 -0.011 0.000 1.197 74 N HN 0.318 nan 8.380 nan 0.000 0.488 75 Q N -1.257 118.476 119.800 -0.112 0.000 2.405 75 Q HA -0.312 4.029 4.340 0.001 0.000 0.265 75 Q C 0.318 176.233 176.000 -0.142 0.000 1.096 75 Q CA 0.955 56.663 55.803 -0.158 0.000 0.982 75 Q CB -0.961 27.720 28.738 -0.095 0.000 1.426 75 Q HN 0.541 nan 8.270 nan 0.000 0.527 76 K N 0.173 120.495 120.400 -0.130 0.000 2.521 76 K HA 0.195 4.516 4.320 0.001 0.000 0.182 76 K C 1.259 177.791 176.600 -0.114 0.000 1.096 76 K CA 0.509 56.745 56.287 -0.084 0.000 1.167 76 K CB -0.236 32.244 32.500 -0.033 0.000 1.596 76 K HN 0.240 nan 8.250 nan 0.000 0.467 77 G N 0.443 109.192 108.800 -0.084 0.000 2.494 77 G HA2 0.092 4.052 3.960 0.001 0.000 0.270 77 G HA3 0.092 4.052 3.960 0.001 0.000 0.270 77 G C -0.613 174.210 174.900 -0.129 0.000 1.423 77 G CA -0.197 44.859 45.100 -0.072 0.000 1.055 77 G HN 0.248 nan 8.290 nan 0.000 0.536 78 E N 0.660 120.848 120.200 -0.021 0.000 2.437 78 E HA 0.261 4.611 4.350 0.001 0.000 0.238 78 E C 1.320 178.011 176.600 0.151 0.000 0.969 78 E CA -0.406 56.032 56.400 0.063 0.000 0.759 78 E CB 1.021 30.742 29.700 0.036 0.000 1.283 78 E HN 0.445 nan 8.360 nan 0.000 0.416 79 L N 1.516 122.915 121.223 0.295 0.000 3.210 79 L HA -0.469 3.871 4.340 0.001 0.000 0.221 79 L C 2.078 178.980 176.870 0.053 0.000 3.867 79 L CA 2.622 57.558 54.840 0.159 0.000 0.726 79 L CB -0.978 41.127 42.059 0.076 0.000 2.988 79 L HN 0.577 nan 8.230 nan 0.000 0.412 80 D N -0.583 119.826 120.400 0.016 0.000 2.228 80 D HA -0.244 4.397 4.640 0.001 0.000 0.203 80 D C 1.679 177.975 176.300 -0.007 0.000 0.988 80 D CA 2.139 56.125 54.000 -0.024 0.000 0.864 80 D CB -0.247 40.540 40.800 -0.023 0.000 0.928 80 D HN 0.694 nan 8.370 nan 0.000 0.469 81 E N 0.269 120.479 120.200 0.017 0.000 2.005 81 E HA -0.082 4.269 4.350 0.001 0.000 0.191 81 E C 2.545 179.162 176.600 0.029 0.000 0.987 81 E CA 0.613 57.021 56.400 0.013 0.000 0.814 81 E CB -0.078 29.629 29.700 0.011 0.000 0.772 81 E HN 0.260 nan 8.360 nan 0.000 0.453 82 I N 0.790 121.392 120.570 0.054 0.000 2.145 82 I HA -0.363 3.807 4.170 0.001 0.000 0.244 82 I C 2.679 178.869 176.117 0.121 0.000 1.075 82 I CA 1.349 62.703 61.300 0.090 0.000 1.332 82 I CB -0.343 37.733 38.000 0.127 0.000 1.033 82 I HN 0.127 nan 8.210 nan 0.000 0.410 83 R N 1.977 122.530 120.500 0.089 0.000 2.162 83 R HA -0.287 4.053 4.340 0.001 0.000 0.245 83 R C 2.182 178.545 176.300 0.106 0.000 1.129 83 R CA 2.620 58.749 56.100 0.047 0.000 0.940 83 R CB -0.607 29.604 30.300 -0.149 0.000 0.875 83 R HN 0.547 nan 8.270 nan 0.000 0.437 84 K N -0.588 119.842 120.400 0.049 0.000 2.147 84 K HA -0.128 4.192 4.320 0.001 0.000 0.205 84 K C 1.901 178.550 176.600 0.083 0.000 1.049 84 K CA 1.622 57.938 56.287 0.050 0.000 0.936 84 K CB -0.277 32.229 32.500 0.011 0.000 0.722 84 K HN 0.157 nan 8.250 nan 0.000 0.446 85 I N 2.338 122.959 120.570 0.085 0.000 2.202 85 I HA -0.128 4.042 4.170 0.001 0.000 0.242 85 I C 2.683 178.876 176.117 0.128 0.000 1.091 85 I CA 1.752 63.110 61.300 0.096 0.000 1.368 85 I CB -1.693 36.346 38.000 0.065 0.000 1.058 85 I HN 0.480 nan 8.210 nan 0.000 0.410 86 G N 0.575 109.466 108.800 0.151 0.000 2.418 86 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 86 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 86 G C 1.308 176.250 174.900 0.069 0.000 1.158 86 G CA 0.632 45.799 45.100 0.111 0.000 0.771 86 G HN 0.345 nan 8.290 nan 0.000 0.545 87 D N -0.563 119.937 120.400 0.167 0.000 2.265 87 D HA -0.133 4.508 4.640 0.001 0.000 0.208 87 D C 1.875 178.169 176.300 -0.010 0.000 0.977 87 D CA 0.942 54.995 54.000 0.089 0.000 0.871 87 D CB -0.055 40.811 40.800 0.110 0.000 0.925 87 D HN 0.485 nan 8.370 nan 0.000 0.485 88 Y N 2.035 122.271 120.300 -0.106 0.000 2.184 88 Y HA -0.091 4.460 4.550 0.001 0.000 0.290 88 Y C 1.745 177.481 175.900 -0.274 0.000 1.129 88 Y CA 1.408 59.410 58.100 -0.164 0.000 1.144 88 Y CB -0.634 37.735 38.460 -0.152 0.000 0.995 88 Y HN -0.081 nan 8.280 nan 0.000 0.513 89 N N 0.584 118.893 118.700 -0.651 0.000 2.069 89 N HA -0.249 4.491 4.740 0.001 0.000 0.191 89 N C 1.927 176.880 175.510 -0.929 0.000 1.031 89 N CA 1.338 53.760 53.050 -1.048 0.000 0.852 89 N CB -0.304 37.678 38.487 -0.842 0.000 1.018 89 N HN 0.334 nan 8.380 nan 0.000 0.423 90 K N 1.804 121.931 120.400 -0.455 0.000 2.089 90 K HA -0.229 4.091 4.320 0.001 0.000 0.210 90 K C 1.654 178.045 176.600 -0.349 0.000 1.048 90 K CA 1.582 57.680 56.287 -0.315 0.000 0.926 90 K CB 0.044 32.339 32.500 -0.341 0.000 0.714 90 K HN 0.152 nan 8.250 nan 0.000 0.448 91 K N 0.003 120.186 120.400 -0.362 0.000 2.057 91 K HA -0.098 4.223 4.320 0.001 0.000 0.207 91 K C 2.055 178.474 176.600 -0.302 0.000 1.049 91 K CA 1.476 57.597 56.287 -0.278 0.000 0.931 91 K CB -0.050 32.323 32.500 -0.211 0.000 0.714 91 K HN -0.007 nan 8.250 nan 0.000 0.440 92 V N 0.942 120.534 119.914 -0.537 0.000 2.343 92 V HA -0.215 3.905 4.120 0.001 0.000 0.247 92 V C 1.989 177.964 176.094 -0.200 0.000 1.051 92 V CA 1.613 63.622 62.300 -0.485 0.000 1.036 92 V CB -0.552 30.790 31.823 -0.802 0.000 0.654 92 V HN 0.151 nan 8.190 nan 0.000 0.451 93 F N 0.653 120.497 119.950 -0.177 0.000 2.293 93 F HA -0.043 4.484 4.527 0.001 0.000 0.300 93 F C 2.381 178.195 175.800 0.024 0.000 1.086 93 F CA 0.774 58.757 58.000 -0.028 0.000 1.375 93 F CB -0.813 38.258 39.000 0.119 0.000 1.045 93 F HN 0.286 nan 8.300 nan 0.000 0.516 94 E N -0.151 120.132 120.200 0.138 0.000 2.112 94 E HA -0.029 4.321 4.350 0.001 0.000 0.190 94 E C 2.208 178.831 176.600 0.039 0.000 0.979 94 E CA 0.810 57.256 56.400 0.076 0.000 0.814 94 E CB -0.240 29.445 29.700 -0.026 0.000 0.762 94 E HN 0.249 nan 8.360 nan 0.000 0.460 95 A N 0.406 123.217 122.820 -0.014 0.000 2.239 95 A HA -0.032 4.289 4.320 0.001 0.000 0.209 95 A C 1.731 179.309 177.584 -0.010 0.000 1.171 95 A CA 0.711 52.730 52.037 -0.030 0.000 0.768 95 A CB -0.316 18.637 19.000 -0.079 0.000 0.790 95 A HN 0.154 nan 8.150 nan 0.000 0.478 96 M N -1.490 118.136 119.600 0.042 0.000 2.333 96 M HA 0.230 4.710 4.480 0.001 0.000 0.257 96 M C 0.995 177.373 176.300 0.130 0.000 1.078 96 M CA 0.716 56.065 55.300 0.081 0.000 1.005 96 M CB 0.607 33.289 32.600 0.136 0.000 1.444 96 M HN 0.543 nan 8.290 nan 0.000 0.496 97 G N 2.770 111.633 108.800 0.104 0.000 2.370 97 G HA2 -0.175 3.786 3.960 0.001 0.000 0.268 97 G HA3 -0.175 3.786 3.960 0.001 0.000 0.268 97 G C -0.958 174.009 174.900 0.112 0.000 1.122 97 G CA -0.389 44.771 45.100 0.100 0.000 0.963 97 G HN 0.349 nan 8.290 nan 0.000 0.500 98 L N 0.214 121.517 121.223 0.133 0.000 2.372 98 L HA 0.692 5.033 4.340 0.001 0.000 0.273 98 L C 0.102 177.070 176.870 0.163 0.000 0.989 98 L CA -1.291 53.631 54.840 0.137 0.000 0.841 98 L CB 0.908 43.054 42.059 0.145 0.000 1.225 98 L HN 0.202 nan 8.230 nan 0.000 0.414 99 K N 4.488 124.961 120.400 0.122 0.000 2.249 99 K HA 0.848 5.168 4.320 0.001 0.000 0.280 99 K C -0.500 176.183 176.600 0.137 0.000 1.033 99 K CA -0.085 56.281 56.287 0.131 0.000 0.946 99 K CB 1.300 33.853 32.500 0.089 0.000 1.005 99 K HN 0.775 nan 8.250 nan 0.000 0.469 100 A N 2.245 125.190 122.820 0.207 0.000 2.515 100 A HA 0.353 4.674 4.320 0.001 0.000 0.292 100 A C -1.729 175.964 177.584 0.183 0.000 1.065 100 A CA -0.874 51.226 52.037 0.104 0.000 0.641 100 A CB 1.033 19.968 19.000 -0.108 0.000 1.306 100 A HN 0.621 nan 8.150 nan 0.000 0.441 101 K N 0.646 121.046 120.400 -0.000 0.000 2.213 101 K HA 0.615 4.936 4.320 0.001 0.000 0.270 101 K C -1.847 174.721 176.600 -0.052 0.000 1.002 101 K CA -0.232 56.102 56.287 0.078 0.000 0.868 101 K CB 0.561 33.073 32.500 0.020 0.000 1.093 101 K HN 0.545 nan 8.250 nan 0.000 0.454 102 Y N 2.678 123.011 120.300 0.055 0.000 2.352 102 Y HA 0.378 4.928 4.550 0.001 0.000 0.339 102 Y C -0.112 175.820 175.900 0.053 0.000 0.992 102 Y CA -0.879 57.252 58.100 0.052 0.000 1.100 102 Y CB 1.878 40.377 38.460 0.065 0.000 1.192 102 Y HN 0.271 nan 8.280 nan 0.000 0.458 103 V N 0.036 120.017 119.914 0.112 0.000 2.971 103 V HA 0.612 4.733 4.120 0.001 0.000 0.309 103 V C -1.716 174.419 176.094 0.069 0.000 1.130 103 V CA -1.367 61.015 62.300 0.136 0.000 0.964 103 V CB 1.784 33.656 31.823 0.082 0.000 1.029 103 V HN 0.549 nan 8.190 nan 0.000 0.427 104 Y N 2.537 122.954 120.300 0.194 0.000 2.320 104 Y HA 0.653 5.203 4.550 0.001 0.000 0.334 104 Y C 1.581 177.608 175.900 0.212 0.000 1.055 104 Y CA 0.665 58.867 58.100 0.170 0.000 1.143 104 Y CB 2.185 40.705 38.460 0.101 0.000 1.193 104 Y HN 0.892 nan 8.280 nan 0.000 0.477 105 G N 0.467 109.372 108.800 0.175 0.000 2.432 105 G HA2 -0.279 3.681 3.960 0.001 0.000 0.219 105 G HA3 -0.279 3.681 3.960 0.001 0.000 0.219 105 G C 1.671 176.306 174.900 -0.442 0.000 1.135 105 G CA 1.099 46.046 45.100 -0.255 0.000 0.767 105 G HN 0.667 nan 8.290 nan 0.000 0.550 106 S N 0.684 116.296 115.700 -0.146 0.000 2.500 106 S HA -0.123 4.348 4.470 0.001 0.000 0.239 106 S C 2.090 176.613 174.600 -0.129 0.000 0.989 106 S CA 1.890 59.986 58.200 -0.174 0.000 0.951 106 S CB -0.648 62.502 63.200 -0.083 0.000 0.759 106 S HN 0.512 nan 8.310 nan 0.000 0.523 107 T N -2.091 112.468 114.554 0.009 0.000 3.107 107 T HA 0.308 4.659 4.350 0.001 0.000 0.249 107 T C 0.906 175.675 174.700 0.114 0.000 1.096 107 T CA 0.205 62.355 62.100 0.082 0.000 1.012 107 T CB -0.447 68.526 68.868 0.175 0.000 0.977 107 T HN 0.667 nan 8.240 nan 0.000 0.527 108 F N -0.297 119.475 119.950 -0.296 0.000 2.533 108 F HA 0.470 4.997 4.527 0.001 0.000 0.313 108 F C 1.772 177.119 175.800 -0.756 0.000 0.834 108 F CA -0.498 57.207 58.000 -0.493 0.000 1.061 108 F CB 0.034 38.605 39.000 -0.715 0.000 0.915 108 F HN -0.036 nan 8.300 nan 0.000 0.693 109 Q N 1.683 120.461 119.800 -1.703 0.000 2.585 109 Q HA 0.044 4.385 4.340 0.001 0.000 0.219 109 Q C 1.050 176.674 176.000 -0.626 0.000 0.984 109 Q CA 1.162 55.967 55.803 -1.664 0.000 0.915 109 Q CB -0.151 27.752 28.738 -1.392 0.000 0.967 109 Q HN 0.569 nan 8.270 nan 0.000 0.530 110 L N 0.063 121.033 121.223 -0.422 0.000 3.069 110 L HA 0.196 4.537 4.340 0.001 0.000 0.271 110 L C -0.631 176.176 176.870 -0.105 0.000 1.201 110 L CA -0.452 54.269 54.840 -0.199 0.000 1.015 110 L CB 0.615 42.559 42.059 -0.193 0.000 1.371 110 L HN 0.007 nan 8.230 nan 0.000 0.574 111 D N 0.352 120.701 120.400 -0.084 0.000 2.341 111 D HA 0.097 4.737 4.640 0.001 0.000 0.245 111 D C 0.969 177.298 176.300 0.048 0.000 1.106 111 D CA -0.088 53.915 54.000 0.005 0.000 0.905 111 D CB 1.275 42.105 40.800 0.050 0.000 1.202 111 D HN -0.091 nan 8.370 nan 0.000 0.426 112 K N 1.269 121.695 120.400 0.044 0.000 2.001 112 K HA -0.232 4.088 4.320 0.001 0.000 0.223 112 K C 1.527 178.161 176.600 0.056 0.000 1.055 112 K CA 2.048 58.361 56.287 0.044 0.000 0.965 112 K CB -0.167 32.363 32.500 0.049 0.000 0.730 112 K HN 0.615 nan 8.250 nan 0.000 0.449 113 D N 0.208 120.665 120.400 0.094 0.000 2.154 113 D HA -0.281 4.359 4.640 0.001 0.000 0.190 113 D C 2.078 178.454 176.300 0.127 0.000 1.003 113 D CA 1.766 55.837 54.000 0.117 0.000 0.849 113 D CB -0.992 39.908 40.800 0.166 0.000 0.942 113 D HN 0.381 nan 8.370 nan 0.000 0.446 114 Y N 1.888 122.215 120.300 0.044 0.000 2.097 114 Y HA -0.220 4.331 4.550 0.001 0.000 0.282 114 Y C 2.774 178.610 175.900 -0.106 0.000 1.152 114 Y CA 2.666 60.774 58.100 0.012 0.000 1.136 114 Y CB -0.545 37.874 38.460 -0.068 0.000 0.975 114 Y HN -0.039 nan 8.280 nan 0.000 0.498 115 T N 1.232 115.797 114.554 0.019 0.000 2.759 115 T HA -0.205 4.146 4.350 0.001 0.000 0.269 115 T C 1.758 176.152 174.700 -0.512 0.000 1.042 115 T CA 1.384 63.317 62.100 -0.279 0.000 1.140 115 T CB -0.617 68.099 68.868 -0.254 0.000 0.864 115 T HN 0.293 nan 8.240 nan 0.000 0.455 116 L N 2.010 123.097 121.223 -0.226 0.000 2.012 116 L HA -0.033 4.308 4.340 0.001 0.000 0.210 116 L C 1.934 178.742 176.870 -0.104 0.000 1.073 116 L CA 1.822 56.601 54.840 -0.101 0.000 0.748 116 L CB -1.005 41.058 42.059 0.006 0.000 0.891 116 L HN 0.114 nan 8.230 nan 0.000 0.431 117 N N -1.306 117.302 118.700 -0.153 0.000 2.331 117 N HA -0.120 4.621 4.740 0.001 0.000 0.180 117 N C 1.759 177.146 175.510 -0.205 0.000 1.019 117 N CA 1.058 54.008 53.050 -0.166 0.000 0.881 117 N CB -0.053 38.312 38.487 -0.204 0.000 0.972 117 N HN 0.245 nan 8.380 nan 0.000 0.435 118 V N 0.245 119.971 119.914 -0.313 0.000 2.287 118 V HA -0.259 3.862 4.120 0.001 0.000 0.248 118 V C 1.560 177.628 176.094 -0.042 0.000 1.053 118 V CA 1.519 63.670 62.300 -0.248 0.000 1.027 118 V CB -0.730 30.904 31.823 -0.315 0.000 0.646 118 V HN 0.330 nan 8.190 nan 0.000 0.447 119 Y N 0.319 120.585 120.300 -0.057 0.000 2.200 119 Y HA -0.102 4.448 4.550 0.001 0.000 0.290 119 Y C 2.674 178.550 175.900 -0.040 0.000 1.137 119 Y CA 0.749 58.828 58.100 -0.035 0.000 1.163 119 Y CB -0.878 37.570 38.460 -0.019 0.000 0.988 119 Y HN 0.140 nan 8.280 nan 0.000 0.518 120 R N 0.182 120.745 120.500 0.106 0.000 2.083 120 R HA -0.169 4.172 4.340 0.001 0.000 0.237 120 R C 2.354 178.659 176.300 0.008 0.000 1.137 120 R CA 1.231 57.352 56.100 0.036 0.000 0.951 120 R CB -1.158 29.138 30.300 -0.007 0.000 0.851 120 R HN 0.384 nan 8.270 nan 0.000 0.434 121 L N 0.381 121.592 121.223 -0.021 0.000 2.083 121 L HA -0.154 4.186 4.340 0.001 0.000 0.209 121 L C 2.584 179.454 176.870 -0.001 0.000 1.083 121 L CA 1.302 56.121 54.840 -0.034 0.000 0.752 121 L CB -0.515 41.501 42.059 -0.073 0.000 0.899 121 L HN 0.186 nan 8.230 nan 0.000 0.433 122 A N -0.806 122.036 122.820 0.037 0.000 2.076 122 A HA -0.175 4.145 4.320 0.001 0.000 0.220 122 A C 2.049 179.648 177.584 0.025 0.000 1.160 122 A CA 1.217 53.283 52.037 0.048 0.000 0.653 122 A CB -0.418 18.642 19.000 0.100 0.000 0.801 122 A HN 0.290 nan 8.150 nan 0.000 0.455 123 L N -1.553 119.682 121.223 0.020 0.000 2.492 123 L HA 0.130 4.471 4.340 0.001 0.000 0.223 123 L C 1.355 178.226 176.870 0.002 0.000 1.132 123 L CA 1.609 56.453 54.840 0.007 0.000 0.850 123 L CB -0.495 41.568 42.059 0.006 0.000 0.966 123 L HN 0.176 nan 8.230 nan 0.000 0.454 124 K N -1.374 119.025 120.400 -0.001 0.000 2.358 124 K HA 0.188 4.508 4.320 0.001 0.000 0.200 124 K C -0.038 176.560 176.600 -0.005 0.000 1.030 124 K CA 0.153 56.436 56.287 -0.005 0.000 1.097 124 K CB 0.481 32.974 32.500 -0.013 0.000 0.862 124 K HN 0.027 nan 8.250 nan 0.000 0.534 125 T N 1.397 115.950 114.554 -0.001 0.000 2.788 125 T HA 0.180 4.530 4.350 0.001 0.000 0.296 125 T C -0.172 174.530 174.700 0.003 0.000 1.009 125 T CA -0.831 61.269 62.100 -0.001 0.000 0.949 125 T CB 1.147 70.014 68.868 -0.001 0.000 0.946 125 T HN 0.245 nan 8.240 nan 0.000 0.453 126 T N 2.193 116.748 114.554 0.002 0.000 2.903 126 T HA 0.124 4.474 4.350 0.001 0.000 0.314 126 T C 1.504 176.207 174.700 0.006 0.000 1.078 126 T CA -0.910 61.192 62.100 0.004 0.000 1.114 126 T CB 0.495 69.365 68.868 0.003 0.000 0.987 126 T HN 0.275 nan 8.240 nan 0.000 0.548 127 L N 1.435 122.662 121.223 0.007 0.000 2.079 127 L HA -0.114 4.226 4.340 0.001 0.000 0.210 127 L C 2.646 179.522 176.870 0.010 0.000 1.081 127 L CA 2.163 57.009 54.840 0.010 0.000 0.752 127 L CB -0.966 41.098 42.059 0.009 0.000 0.896 127 L HN 0.876 nan 8.230 nan 0.000 0.433 128 K N -0.021 120.384 120.400 0.008 0.000 2.021 128 K HA -0.206 4.114 4.320 0.001 0.000 0.205 128 K C 2.031 178.635 176.600 0.007 0.000 1.047 128 K CA 0.905 57.197 56.287 0.008 0.000 0.943 128 K CB -1.029 31.476 32.500 0.007 0.000 0.725 128 K HN -0.005 nan 8.250 nan 0.000 0.439 129 R N 1.527 122.031 120.500 0.006 0.000 2.154 129 R HA -0.046 4.294 4.340 0.001 0.000 0.248 129 R C 2.182 178.483 176.300 0.002 0.000 1.155 129 R CA 1.713 57.815 56.100 0.004 0.000 0.979 129 R CB -0.906 29.396 30.300 0.003 0.000 0.869 129 R HN 0.442 nan 8.270 nan 0.000 0.452 130 A N -0.232 122.591 122.820 0.004 0.000 1.874 130 A HA -0.073 4.248 4.320 0.001 0.000 0.214 130 A C 2.195 179.786 177.584 0.012 0.000 1.189 130 A CA 1.325 53.365 52.037 0.005 0.000 0.615 130 A CB -0.494 18.513 19.000 0.012 0.000 0.830 130 A HN 0.371 nan 8.150 nan 0.000 0.443 131 R N -0.202 120.307 120.500 0.015 0.000 2.070 131 R HA -0.063 4.277 4.340 0.001 0.000 0.233 131 R C 2.190 178.498 176.300 0.014 0.000 1.137 131 R CA 1.533 57.644 56.100 0.018 0.000 0.945 131 R CB -0.311 29.998 30.300 0.016 0.000 0.845 131 R HN 0.433 nan 8.270 nan 0.000 0.430 132 R N 0.264 120.770 120.500 0.010 0.000 2.303 132 R HA -0.078 4.262 4.340 0.001 0.000 0.225 132 R C 2.021 178.323 176.300 0.005 0.000 1.114 132 R CA 1.317 57.422 56.100 0.008 0.000 1.007 132 R CB -0.030 30.275 30.300 0.007 0.000 0.861 132 R HN 0.323 nan 8.270 nan 0.000 0.471 133 S N 0.538 116.239 115.700 0.002 0.000 2.336 133 S HA -0.039 4.431 4.470 0.001 0.000 0.216 133 S C 1.838 176.437 174.600 -0.002 0.000 1.032 133 S CA 0.766 58.960 58.200 -0.011 0.000 0.973 133 S CB -0.021 63.163 63.200 -0.028 0.000 0.888 133 S HN 0.135 nan 8.310 nan 0.000 0.455 134 M N 1.976 121.590 119.600 0.023 0.000 2.279 134 M HA 0.002 4.483 4.480 0.001 0.000 0.264 134 M C 1.880 178.198 176.300 0.030 0.000 1.062 134 M CA 1.006 56.336 55.300 0.050 0.000 1.099 134 M CB -1.470 31.176 32.600 0.077 0.000 1.394 134 M HN 0.406 nan 8.290 nan 0.000 0.426 135 E N -0.121 120.090 120.200 0.018 0.000 2.130 135 E HA -0.209 4.141 4.350 0.001 0.000 0.196 135 E C 1.932 178.537 176.600 0.009 0.000 0.998 135 E CA 0.832 57.240 56.400 0.013 0.000 0.806 135 E CB -0.191 29.515 29.700 0.010 0.000 0.738 135 E HN 0.291 nan 8.360 nan 0.000 0.459 136 L N 1.010 122.235 121.223 0.004 0.000 2.313 136 L HA -0.025 4.316 4.340 0.001 0.000 0.214 136 L C 1.848 178.718 176.870 -0.000 0.000 1.119 136 L CA 0.987 55.826 54.840 -0.002 0.000 0.809 136 L CB -0.378 41.672 42.059 -0.014 0.000 0.933 136 L HN 0.155 nan 8.230 nan 0.000 0.449 137 I N 0.023 120.599 120.570 0.009 0.000 2.146 137 I HA -0.116 4.054 4.170 0.001 0.000 0.231 137 I C 1.033 177.162 176.117 0.019 0.000 1.063 137 I CA 1.005 62.317 61.300 0.020 0.000 1.340 137 I CB -0.225 37.806 38.000 0.051 0.000 1.100 137 I HN 0.194 nan 8.210 nan 0.000 0.403 138 A N 0.632 123.463 122.820 0.019 0.000 2.709 138 A HA 0.657 4.977 4.320 0.001 0.000 0.332 138 A C 0.666 178.255 177.584 0.008 0.000 1.241 138 A CA 0.166 52.209 52.037 0.011 0.000 0.782 138 A CB -0.025 18.977 19.000 0.002 0.000 1.109 138 A HN 0.404 nan 8.150 nan 0.000 0.472 139 R N 1.093 121.598 120.500 0.009 0.000 3.460 139 R HA -0.202 4.139 4.340 0.001 0.000 0.602 139 R C 0.544 176.848 176.300 0.007 0.000 0.241 139 R CA 2.698 58.803 56.100 0.007 0.000 1.856 139 R CB -1.447 28.857 30.300 0.006 0.000 0.839 139 R HN 1.583 nan 8.270 nan 0.000 0.630 140 E N -0.466 119.737 120.200 0.005 0.000 2.446 140 E HA 0.562 4.912 4.350 0.001 0.000 0.276 140 E C -1.748 174.854 176.600 0.003 0.000 0.969 140 E CA -0.157 56.246 56.400 0.006 0.000 0.800 140 E CB 1.952 31.656 29.700 0.007 0.000 1.341 140 E HN 0.701 nan 8.360 nan 0.000 0.460 141 D N 1.681 122.083 120.400 0.003 0.000 2.344 141 D HA 0.174 4.814 4.640 0.001 0.000 0.239 141 D C 0.001 176.303 176.300 0.003 0.000 1.064 141 D CA -0.381 53.620 54.000 0.001 0.000 0.829 141 D CB 1.674 42.474 40.800 -0.000 0.000 1.129 141 D HN 0.403 nan 8.370 nan 0.000 0.506 142 E N 1.172 121.373 120.200 0.002 0.000 2.149 142 E HA -0.248 4.103 4.350 0.001 0.000 0.215 142 E C 0.115 176.717 176.600 0.003 0.000 1.055 142 E CA 1.428 57.829 56.400 0.002 0.000 0.870 142 E CB -0.202 29.500 29.700 0.002 0.000 0.764 142 E HN 0.348 nan 8.360 nan 0.000 0.463 143 N N 1.096 119.798 118.700 0.003 0.000 2.804 143 N HA 0.228 4.968 4.740 0.001 0.000 0.251 143 N C -2.756 172.757 175.510 0.005 0.000 1.250 143 N CA -1.306 51.746 53.050 0.004 0.000 0.820 143 N CB 1.435 39.925 38.487 0.004 0.000 1.156 143 N HN -0.015 nan 8.380 nan 0.000 0.512 144 P HA -0.063 nan 4.420 nan 0.000 0.266 144 P C -0.284 177.022 177.300 0.010 0.000 1.186 144 P CA 0.539 63.644 63.100 0.009 0.000 0.767 144 P CB 0.739 32.446 31.700 0.011 0.000 0.820 145 K N 1.610 122.017 120.400 0.012 0.000 2.328 145 K HA 0.252 4.572 4.320 0.001 0.000 0.246 145 K C 1.034 177.648 176.600 0.024 0.000 0.955 145 K CA -0.873 55.423 56.287 0.016 0.000 0.817 145 K CB 1.179 33.688 32.500 0.014 0.000 1.208 145 K HN -0.012 nan 8.250 nan 0.000 0.432 146 V N 1.195 121.126 119.914 0.027 0.000 2.546 146 V HA -0.319 3.801 4.120 0.001 0.000 0.254 146 V C 2.292 178.417 176.094 0.051 0.000 1.076 146 V CA 2.454 64.776 62.300 0.036 0.000 1.087 146 V CB -1.119 30.725 31.823 0.035 0.000 0.674 146 V HN 0.907 nan 8.190 nan 0.000 0.470 147 A N -0.123 122.725 122.820 0.048 0.000 1.892 147 A HA -0.308 4.012 4.320 0.001 0.000 0.218 147 A C 2.175 179.800 177.584 0.067 0.000 1.188 147 A CA 2.194 54.266 52.037 0.058 0.000 0.631 147 A CB -0.541 18.480 19.000 0.035 0.000 0.822 147 A HN 0.599 nan 8.150 nan 0.000 0.447 148 E N -0.638 119.589 120.200 0.045 0.000 2.035 148 E HA -0.206 4.145 4.350 0.001 0.000 0.204 148 E C 1.952 178.607 176.600 0.091 0.000 1.025 148 E CA 2.277 58.710 56.400 0.055 0.000 0.835 148 E CB -0.384 29.336 29.700 0.033 0.000 0.764 148 E HN 0.667 nan 8.360 nan 0.000 0.457 149 V N -0.985 118.970 119.914 0.067 0.000 3.444 149 V HA -0.047 4.073 4.120 0.001 0.000 0.271 149 V C 1.646 177.784 176.094 0.073 0.000 1.188 149 V CA 1.076 63.413 62.300 0.061 0.000 1.168 149 V CB -0.444 31.403 31.823 0.040 0.000 0.810 149 V HN 0.226 nan 8.190 nan 0.000 0.500 150 I N -1.423 119.208 120.570 0.102 0.000 2.731 150 I HA 0.018 4.188 4.170 0.001 0.000 0.260 150 I C 2.334 178.542 176.117 0.151 0.000 1.138 150 I CA 0.918 62.287 61.300 0.115 0.000 1.461 150 I CB -0.222 37.853 38.000 0.125 0.000 1.128 150 I HN 0.378 nan 8.210 nan 0.000 0.438 151 Y N 3.621 123.931 120.300 0.017 0.000 2.069 151 Y HA -0.209 4.341 4.550 0.001 0.000 0.278 151 Y C -0.639 175.247 175.900 -0.024 0.000 1.175 151 Y CA 1.883 59.977 58.100 -0.010 0.000 1.134 151 Y CB -1.956 36.468 38.460 -0.061 0.000 0.965 151 Y HN 0.104 nan 8.280 nan 0.000 0.498 152 P HA -0.256 nan 4.420 nan 0.000 0.216 152 P C 1.887 179.088 177.300 -0.165 0.000 1.157 152 P CA 2.581 65.553 63.100 -0.213 0.000 0.880 152 P CB -0.557 31.091 31.700 -0.086 0.000 0.791 153 I N -3.790 116.737 120.570 -0.072 0.000 2.546 153 I HA -0.094 4.076 4.170 0.001 0.000 0.255 153 I C 2.104 178.183 176.117 -0.063 0.000 1.163 153 I CA 1.606 62.869 61.300 -0.061 0.000 1.457 153 I CB -0.972 37.012 38.000 -0.026 0.000 1.092 153 I HN -0.249 nan 8.210 nan 0.000 0.434 154 M N 0.133 119.717 119.600 -0.026 0.000 2.296 154 M HA -0.105 4.375 4.480 0.001 0.000 0.265 154 M C 1.961 178.285 176.300 0.041 0.000 1.064 154 M CA 1.509 56.846 55.300 0.062 0.000 1.109 154 M CB -0.786 31.946 32.600 0.220 0.000 1.396 154 M HN 0.439 nan 8.290 nan 0.000 0.430 155 Q N -1.055 118.655 119.800 -0.151 0.000 2.250 155 Q HA 0.027 4.367 4.340 0.001 0.000 0.200 155 Q C 2.242 178.199 176.000 -0.073 0.000 0.941 155 Q CA 0.824 56.526 55.803 -0.168 0.000 0.872 155 Q CB -0.435 28.032 28.738 -0.451 0.000 0.965 155 Q HN 0.344 nan 8.270 nan 0.000 0.480 156 V N 1.963 121.824 119.914 -0.089 0.000 2.233 156 V HA -0.272 3.849 4.120 0.001 0.000 0.247 156 V C 1.998 178.115 176.094 0.039 0.000 1.050 156 V CA 2.101 64.378 62.300 -0.039 0.000 1.010 156 V CB -0.726 31.062 31.823 -0.057 0.000 0.637 156 V HN 0.342 nan 8.190 nan 0.000 0.444 157 N N -0.029 118.670 118.700 -0.001 0.000 2.519 157 N HA -0.064 4.677 4.740 0.001 0.000 0.186 157 N C 1.463 177.158 175.510 0.308 0.000 1.062 157 N CA 1.000 54.057 53.050 0.011 0.000 0.910 157 N CB -0.161 38.089 38.487 -0.394 0.000 0.958 157 N HN 0.492 nan 8.380 nan 0.000 0.445 158 A N -0.563 122.452 122.820 0.324 0.000 2.072 158 A HA 0.111 4.431 4.320 0.001 0.000 0.216 158 A C 2.038 179.824 177.584 0.337 0.000 1.156 158 A CA 0.474 52.780 52.037 0.449 0.000 0.701 158 A CB -0.181 19.005 19.000 0.310 0.000 0.816 158 A HN 0.325 nan 8.150 nan 0.000 0.458 159 I N -1.789 118.919 120.570 0.230 0.000 2.400 159 I HA -0.102 4.069 4.170 0.001 0.000 0.248 159 I C 2.383 178.612 176.117 0.187 0.000 1.109 159 I CA 1.243 62.649 61.300 0.176 0.000 1.425 159 I CB -0.289 37.797 38.000 0.142 0.000 1.094 159 I HN 0.543 nan 8.210 nan 0.000 0.425 160 H N 0.400 119.549 119.070 0.132 0.000 2.267 160 H HA -0.322 4.234 4.556 0.001 0.000 0.297 160 H C 2.177 177.588 175.328 0.138 0.000 1.080 160 H CA 2.287 58.399 56.048 0.106 0.000 1.278 160 H CB -0.449 29.361 29.762 0.079 0.000 1.365 160 H HN 0.269 nan 8.280 nan 0.000 0.489 161 Y N 1.547 121.948 120.300 0.169 0.000 2.038 161 Y HA -0.265 4.285 4.550 0.001 0.000 0.266 161 Y C -0.407 175.443 175.900 -0.082 0.000 1.220 161 Y CA 2.669 60.845 58.100 0.127 0.000 1.107 161 Y CB -1.291 37.395 38.460 0.376 0.000 0.932 161 Y HN 0.447 nan 8.280 nan 0.000 0.500 162 P HA 0.169 nan 4.420 nan 0.000 0.230 162 P C 0.626 177.797 177.300 -0.216 0.000 1.168 162 P CA 1.535 64.490 63.100 -0.241 0.000 0.793 162 P CB 0.106 31.738 31.700 -0.113 0.000 0.851 163 G N 0.848 109.540 108.800 -0.181 0.000 2.204 163 G HA2 -0.159 3.802 3.960 0.001 0.000 0.244 163 G HA3 -0.159 3.802 3.960 0.001 0.000 0.244 163 G C 0.104 174.957 174.900 -0.077 0.000 1.062 163 G CA -0.106 44.898 45.100 -0.160 0.000 0.798 163 G HN 0.497 nan 8.290 nan 0.000 0.496 164 V N -2.565 117.328 119.914 -0.035 0.000 2.872 164 V HA 0.473 4.593 4.120 0.001 0.000 0.307 164 V C 1.196 177.305 176.094 0.025 0.000 1.072 164 V CA 0.886 63.188 62.300 0.004 0.000 1.148 164 V CB 0.916 32.754 31.823 0.026 0.000 0.954 164 V HN 0.208 nan 8.190 nan 0.000 0.490 165 D N 1.945 122.377 120.400 0.055 0.000 2.289 165 D HA 0.198 4.839 4.640 0.001 0.000 0.207 165 D C 0.177 176.540 176.300 0.105 0.000 0.966 165 D CA 0.795 54.839 54.000 0.074 0.000 0.868 165 D CB 0.264 41.109 40.800 0.075 0.000 0.943 165 D HN 0.476 nan 8.370 nan 0.000 0.514 166 V N 0.211 120.191 119.914 0.111 0.000 2.888 166 V HA 0.675 4.796 4.120 0.001 0.000 0.309 166 V C -1.069 175.018 176.094 -0.013 0.000 1.114 166 V CA -1.321 60.997 62.300 0.031 0.000 0.940 166 V CB 2.121 33.933 31.823 -0.019 0.000 1.021 166 V HN 0.022 nan 8.190 nan 0.000 0.426 167 A N 3.970 126.758 122.820 -0.053 0.000 2.328 167 A HA 0.780 5.101 4.320 0.001 0.000 0.318 167 A C -0.512 176.995 177.584 -0.128 0.000 1.347 167 A CA -0.434 51.590 52.037 -0.022 0.000 0.842 167 A CB 0.724 19.798 19.000 0.123 0.000 1.148 167 A HN 0.688 nan 8.150 nan 0.000 0.499 168 V N 1.593 121.438 119.914 -0.115 0.000 2.881 168 V HA 0.793 4.914 4.120 0.001 0.000 0.303 168 V C 0.966 177.007 176.094 -0.087 0.000 1.070 168 V CA 0.747 62.961 62.300 -0.143 0.000 1.074 168 V CB 1.134 32.853 31.823 -0.172 0.000 1.012 168 V HN 1.502 nan 8.190 nan 0.000 0.482 169 G N 1.375 110.134 108.800 -0.069 0.000 2.347 169 G HA2 0.499 4.460 3.960 0.001 0.000 0.303 169 G HA3 0.499 4.460 3.960 0.001 0.000 0.303 169 G C -0.337 174.541 174.900 -0.036 0.000 1.481 169 G CA -0.353 44.721 45.100 -0.043 0.000 0.914 169 G HN 1.036 nan 8.290 nan 0.000 0.638 170 G N -0.558 108.201 108.800 -0.069 0.000 2.699 170 G HA2 0.430 4.391 3.960 0.001 0.000 0.246 170 G HA3 0.430 4.391 3.960 0.001 0.000 0.246 170 G C 1.251 176.059 174.900 -0.154 0.000 1.219 170 G CA -0.222 44.829 45.100 -0.081 0.000 0.866 170 G HN 0.504 nan 8.290 nan 0.000 0.572 171 M N -0.098 119.425 119.600 -0.130 0.000 2.319 171 M HA -0.036 4.444 4.480 0.001 0.000 0.265 171 M C 2.388 178.583 176.300 -0.174 0.000 1.068 171 M CA 1.021 56.218 55.300 -0.172 0.000 1.118 171 M CB -0.977 31.585 32.600 -0.064 0.000 1.395 171 M HN 0.686 nan 8.290 nan 0.000 0.435 172 E N 0.218 120.352 120.200 -0.110 0.000 2.209 172 E HA -0.185 4.166 4.350 0.001 0.000 0.196 172 E C 1.692 178.228 176.600 -0.106 0.000 0.993 172 E CA 0.890 57.244 56.400 -0.076 0.000 0.819 172 E CB -0.493 29.185 29.700 -0.038 0.000 0.745 172 E HN 0.475 nan 8.360 nan 0.000 0.477 173 Q N 0.609 120.311 119.800 -0.164 0.000 2.444 173 Q HA 0.049 4.390 4.340 0.001 0.000 0.206 173 Q C 1.830 177.737 176.000 -0.154 0.000 0.948 173 Q CA 0.426 56.135 55.803 -0.157 0.000 0.946 173 Q CB -0.055 28.639 28.738 -0.074 0.000 1.027 173 Q HN 0.520 nan 8.270 nan 0.000 0.513 174 R N 1.012 121.303 120.500 -0.348 0.000 2.097 174 R HA -0.150 4.190 4.340 0.001 0.000 0.236 174 R C 1.699 178.053 176.300 0.091 0.000 1.135 174 R CA 1.337 57.347 56.100 -0.151 0.000 0.934 174 R CB -0.544 29.741 30.300 -0.026 0.000 0.846 174 R HN 0.046 nan 8.270 nan 0.000 0.431 175 K N 0.206 120.617 120.400 0.017 0.000 2.211 175 K HA -0.064 4.257 4.320 0.001 0.000 0.204 175 K C 2.181 178.778 176.600 -0.005 0.000 1.047 175 K CA 1.289 57.588 56.287 0.021 0.000 0.935 175 K CB -0.090 32.411 32.500 0.002 0.000 0.728 175 K HN 0.250 nan 8.250 nan 0.000 0.452 176 I N 0.319 120.849 120.570 -0.066 0.000 2.163 176 I HA -0.210 3.961 4.170 0.001 0.000 0.240 176 I C 1.992 178.036 176.117 -0.121 0.000 1.081 176 I CA 1.721 62.931 61.300 -0.150 0.000 1.353 176 I CB -1.652 36.172 38.000 -0.293 0.000 1.054 176 I HN 0.206 nan 8.210 nan 0.000 0.407 177 H N 0.370 119.441 119.070 0.002 0.000 2.319 177 H HA -0.165 4.391 4.556 0.001 0.000 0.297 177 H C 2.472 177.829 175.328 0.048 0.000 1.097 177 H CA 1.940 58.022 56.048 0.057 0.000 1.285 177 H CB -0.151 29.728 29.762 0.195 0.000 1.368 177 H HN 0.162 nan 8.280 nan 0.000 0.495 178 M N -0.025 119.681 119.600 0.177 0.000 2.088 178 M HA -0.263 4.217 4.480 0.001 0.000 0.256 178 M C 2.253 178.590 176.300 0.061 0.000 1.071 178 M CA 1.583 56.944 55.300 0.102 0.000 1.097 178 M CB -0.466 32.180 32.600 0.076 0.000 1.315 178 M HN 0.290 nan 8.290 nan 0.000 0.406 179 L N -0.329 120.915 121.223 0.034 0.000 1.997 179 L HA -0.279 4.061 4.340 0.001 0.000 0.216 179 L C 2.704 179.582 176.870 0.012 0.000 1.074 179 L CA 1.677 56.522 54.840 0.009 0.000 0.763 179 L CB -0.846 41.202 42.059 -0.019 0.000 0.890 179 L HN 0.374 nan 8.230 nan 0.000 0.434 180 A N -0.275 122.555 122.820 0.017 0.000 1.978 180 A HA -0.264 4.057 4.320 0.001 0.000 0.220 180 A C 2.378 179.994 177.584 0.054 0.000 1.170 180 A CA 1.992 54.049 52.037 0.033 0.000 0.636 180 A CB -0.613 18.418 19.000 0.052 0.000 0.810 180 A HN 0.486 nan 8.150 nan 0.000 0.448 181 R N -0.008 120.530 120.500 0.063 0.000 2.075 181 R HA -0.066 4.274 4.340 0.001 0.000 0.226 181 R C 1.629 177.950 176.300 0.034 0.000 1.114 181 R CA 1.496 57.628 56.100 0.053 0.000 0.972 181 R CB -0.268 30.065 30.300 0.056 0.000 0.869 181 R HN 0.601 nan 8.270 nan 0.000 0.437 182 E N 0.256 120.473 120.200 0.028 0.000 2.358 182 E HA -0.060 4.290 4.350 0.001 0.000 0.195 182 E C 1.425 178.031 176.600 0.009 0.000 1.010 182 E CA 0.638 57.048 56.400 0.017 0.000 0.856 182 E CB 0.254 29.963 29.700 0.014 0.000 0.795 182 E HN 0.386 nan 8.360 nan 0.000 0.504 183 L N 0.381 121.608 121.223 0.006 0.000 2.766 183 L HA 0.262 4.603 4.340 0.001 0.000 0.242 183 L C 0.262 177.123 176.870 -0.014 0.000 1.136 183 L CA -0.131 54.704 54.840 -0.008 0.000 0.933 183 L CB 0.508 42.555 42.059 -0.020 0.000 1.241 183 L HN 0.003 nan 8.230 nan 0.000 0.522 184 L N 0.283 121.512 121.223 0.010 0.000 2.334 184 L HA 0.354 4.695 4.340 0.001 0.000 0.272 184 L C -1.024 175.871 176.870 0.041 0.000 1.020 184 L CA -1.655 53.201 54.840 0.027 0.000 0.812 184 L CB 1.164 43.274 42.059 0.085 0.000 1.264 184 L HN -0.219 nan 8.230 nan 0.000 0.439 185 P HA -0.153 nan 4.420 nan 0.000 0.216 185 P C -0.376 176.951 177.300 0.046 0.000 1.150 185 P CA 1.438 64.567 63.100 0.048 0.000 0.843 185 P CB 0.013 31.751 31.700 0.064 0.000 0.787 186 K N -0.090 120.345 120.400 0.060 0.000 2.211 186 K HA 0.510 4.830 4.320 0.001 0.000 0.237 186 K C -0.145 176.482 176.600 0.044 0.000 1.002 186 K CA -0.979 55.334 56.287 0.043 0.000 0.885 186 K CB 1.550 34.072 32.500 0.037 0.000 1.136 186 K HN -0.251 nan 8.250 nan 0.000 0.448 187 K N 2.037 122.457 120.400 0.033 0.000 2.432 187 K HA 0.132 4.452 4.320 0.001 0.000 0.226 187 K C -0.083 176.534 176.600 0.028 0.000 1.057 187 K CA -0.570 55.736 56.287 0.032 0.000 1.034 187 K CB 1.016 33.529 32.500 0.021 0.000 1.561 187 K HN 0.569 nan 8.250 nan 0.000 0.492 188 V N -0.253 119.685 119.914 0.040 0.000 3.083 188 V HA -0.002 4.118 4.120 0.001 0.000 0.303 188 V C 0.414 176.507 176.094 -0.001 0.000 1.151 188 V CA -0.471 61.849 62.300 0.032 0.000 1.275 188 V CB 0.353 32.208 31.823 0.054 0.000 0.950 188 V HN 0.178 nan 8.190 nan 0.000 0.506 189 V N 3.355 123.259 119.914 -0.016 0.000 2.432 189 V HA 0.296 4.416 4.120 0.001 0.000 0.275 189 V C 0.315 176.320 176.094 -0.148 0.000 1.043 189 V CA -0.311 61.950 62.300 -0.065 0.000 0.925 189 V CB 0.825 32.627 31.823 -0.034 0.000 0.985 189 V HN 1.140 nan 8.190 nan 0.000 0.466 190 C N 6.587 125.733 119.300 -0.257 0.000 2.264 190 C HA 0.565 5.026 4.460 0.001 0.000 0.324 190 C C 0.307 174.978 174.990 -0.532 0.000 1.267 190 C CA -0.800 57.944 59.018 -0.458 0.000 1.618 190 C CB -0.377 26.976 27.740 -0.644 0.000 2.278 190 C HN 0.709 nan 8.230 nan 0.000 0.499 191 I N 3.719 124.055 120.570 -0.390 0.000 2.307 191 I HA 0.264 4.435 4.170 0.001 0.000 0.287 191 I C 0.254 176.254 176.117 -0.195 0.000 1.054 191 I CA -0.088 61.026 61.300 -0.311 0.000 1.218 191 I CB -0.006 37.836 38.000 -0.264 0.000 1.398 191 I HN 0.710 nan 8.210 nan 0.000 0.475 192 H N 4.644 123.599 119.070 -0.192 0.000 2.511 192 H HA 0.340 4.896 4.556 0.001 0.000 0.346 192 H C -0.404 174.844 175.328 -0.134 0.000 1.128 192 H CA -0.506 55.450 56.048 -0.154 0.000 1.342 192 H CB 1.357 31.052 29.762 -0.112 0.000 1.470 192 H HN 0.565 nan 8.280 nan 0.000 0.546 193 N N 1.852 120.552 118.700 -0.000 0.000 2.404 193 N HA 0.235 4.976 4.740 0.001 0.000 0.297 193 N C -2.613 172.834 175.510 -0.105 0.000 1.163 193 N CA -1.850 51.150 53.050 -0.083 0.000 0.864 193 N CB 1.570 39.987 38.487 -0.117 0.000 1.247 193 N HN 0.347 nan 8.380 nan 0.000 0.510 194 P HA 0.021 nan 4.420 nan 0.000 0.270 194 P C -1.036 176.151 177.300 -0.188 0.000 1.223 194 P CA -0.136 62.849 63.100 -0.193 0.000 0.785 194 P CB 0.641 32.120 31.700 -0.368 0.000 0.923 195 V N 3.885 123.731 119.914 -0.113 0.000 2.259 195 V HA 0.136 4.257 4.120 0.001 0.000 0.267 195 V C 0.582 176.644 176.094 -0.053 0.000 1.051 195 V CA -0.500 61.757 62.300 -0.072 0.000 0.830 195 V CB 0.058 31.861 31.823 -0.034 0.000 1.080 195 V HN 0.488 nan 8.190 nan 0.000 0.467 196 L N 4.079 125.258 121.223 -0.072 0.000 2.678 196 L HA -0.015 4.326 4.340 0.001 0.000 0.285 196 L C 0.789 177.676 176.870 0.028 0.000 1.233 196 L CA 0.910 55.746 54.840 -0.007 0.000 0.920 196 L CB 0.605 42.693 42.059 0.048 0.000 1.176 196 L HN 0.601 nan 8.230 nan 0.000 0.495 197 T N 3.984 118.574 114.554 0.060 0.000 2.856 197 T HA 0.295 4.645 4.350 0.001 0.000 0.292 197 T C 0.568 175.305 174.700 0.062 0.000 0.980 197 T CA -0.217 61.920 62.100 0.062 0.000 1.091 197 T CB 1.329 70.249 68.868 0.087 0.000 0.936 197 T HN 0.780 nan 8.240 nan 0.000 0.503 198 G N 1.635 110.460 108.800 0.042 0.000 2.484 198 G HA2 0.205 4.166 3.960 0.001 0.000 0.235 198 G HA3 0.205 4.166 3.960 0.001 0.000 0.235 198 G C 1.089 176.023 174.900 0.057 0.000 1.282 198 G CA -0.647 44.473 45.100 0.033 0.000 0.857 198 G HN 0.866 nan 8.290 nan 0.000 0.571 199 L N 0.813 122.060 121.223 0.039 0.000 2.661 199 L HA -0.064 4.277 4.340 0.001 0.000 0.236 199 L C 1.460 178.384 176.870 0.089 0.000 1.176 199 L CA 1.098 55.971 54.840 0.055 0.000 0.836 199 L CB -0.301 41.762 42.059 0.007 0.000 0.960 199 L HN 0.685 nan 8.230 nan 0.000 0.455 200 D N -1.795 118.645 120.400 0.068 0.000 2.469 200 D HA 0.087 4.727 4.640 0.001 0.000 0.213 200 D C 1.420 177.712 176.300 -0.014 0.000 1.135 200 D CA 0.671 54.701 54.000 0.050 0.000 0.834 200 D CB 0.447 41.240 40.800 -0.012 0.000 1.009 200 D HN 0.148 nan 8.370 nan 0.000 0.507 201 G N 1.276 110.117 108.800 0.069 0.000 2.162 201 G HA2 -0.365 3.595 3.960 0.001 0.000 0.260 201 G HA3 -0.365 3.595 3.960 0.001 0.000 0.260 201 G C 0.888 175.758 174.900 -0.050 0.000 0.976 201 G CA 0.579 45.703 45.100 0.040 0.000 0.655 201 G HN 0.358 nan 8.290 nan 0.000 0.533 202 E N -0.256 119.917 120.200 -0.045 0.000 2.371 202 E HA 0.446 4.796 4.350 0.001 0.000 0.194 202 E C 1.705 178.300 176.600 -0.009 0.000 1.012 202 E CA 1.725 58.100 56.400 -0.041 0.000 0.860 202 E CB 0.135 29.811 29.700 -0.039 0.000 0.811 202 E HN 1.196 nan 8.360 nan 0.000 0.502 203 G N -0.829 107.976 108.800 0.009 0.000 2.512 203 G HA2 0.057 4.018 3.960 0.001 0.000 0.181 203 G HA3 0.057 4.018 3.960 0.001 0.000 0.181 203 G C -1.341 173.572 174.900 0.022 0.000 1.173 203 G CA -0.920 44.190 45.100 0.017 0.000 0.988 203 G HN -0.006 nan 8.290 nan 0.000 0.485 204 K N 1.310 121.721 120.400 0.018 0.000 2.205 204 K HA 0.461 4.782 4.320 0.001 0.000 0.279 204 K C 0.540 177.135 176.600 -0.007 0.000 1.027 204 K CA -0.398 55.894 56.287 0.009 0.000 0.932 204 K CB 1.399 33.909 32.500 0.016 0.000 1.032 204 K HN 0.649 nan 8.250 nan 0.000 0.466 205 M N 0.423 119.988 119.600 -0.058 0.000 2.513 205 M HA 0.046 4.527 4.480 0.001 0.000 0.341 205 M C -0.142 176.047 176.300 -0.184 0.000 1.689 205 M CA 0.377 55.610 55.300 -0.111 0.000 1.202 205 M CB 0.345 32.837 32.600 -0.180 0.000 1.996 205 M HN 0.354 nan 8.290 nan 0.000 0.458 206 S N 2.550 118.291 115.700 0.069 0.000 2.422 206 S HA 0.301 4.771 4.470 0.001 0.000 0.308 206 S C 1.138 175.975 174.600 0.394 0.000 1.097 206 S CA -0.363 57.959 58.200 0.202 0.000 1.099 206 S CB 0.885 64.177 63.200 0.154 0.000 0.976 206 S HN 0.873 nan 8.310 nan 0.000 0.471 207 S N 3.928 119.878 115.700 0.416 0.000 2.440 207 S HA -0.042 4.428 4.470 0.001 0.000 0.238 207 S C 1.373 176.092 174.600 0.197 0.000 1.010 207 S CA 1.073 59.328 58.200 0.093 0.000 0.972 207 S CB -0.764 62.391 63.200 -0.075 0.000 0.774 207 S HN 0.962 nan 8.310 nan 0.000 0.501 208 S N 0.857 116.681 115.700 0.206 0.000 3.983 208 S HA 0.601 5.072 4.470 0.001 0.000 0.194 208 S C 0.491 175.187 174.600 0.159 0.000 1.464 208 S CA 0.135 58.426 58.200 0.152 0.000 1.021 208 S CB -1.383 61.885 63.200 0.114 0.000 1.424 208 S HN 1.342 nan 8.310 nan 0.000 0.473 209 K N -0.925 119.601 120.400 0.211 0.000 2.591 209 K HA 0.405 4.726 4.320 0.001 0.000 0.198 209 K C 1.260 177.942 176.600 0.137 0.000 1.215 209 K CA 0.840 57.220 56.287 0.156 0.000 0.582 209 K CB -2.149 30.407 32.500 0.093 0.000 2.239 209 K HN 2.441 nan 8.250 nan 0.000 0.560 210 G N 0.534 109.437 108.800 0.171 0.000 2.214 210 G HA2 0.066 4.026 3.960 0.001 0.000 0.200 210 G HA3 0.066 4.026 3.960 0.001 0.000 0.200 210 G C -0.587 174.022 174.900 -0.484 0.000 1.126 210 G CA 0.281 45.327 45.100 -0.092 0.000 1.284 210 G HN 1.659 nan 8.290 nan 0.000 0.493 211 N N 1.672 120.219 118.700 -0.255 0.000 2.374 211 N HA 0.414 5.155 4.740 0.001 0.000 0.269 211 N C -0.287 175.107 175.510 -0.193 0.000 1.310 211 N CA 1.445 54.337 53.050 -0.263 0.000 0.877 211 N CB 0.133 38.573 38.487 -0.079 0.000 1.096 211 N HN 1.472 nan 8.380 nan 0.000 0.484 212 F N -1.842 118.104 119.950 -0.007 0.000 2.838 212 F HA 0.369 4.896 4.527 0.001 0.000 0.327 212 F C -2.355 173.469 175.800 0.040 0.000 1.132 212 F CA -1.549 56.439 58.000 -0.019 0.000 0.931 212 F CB -0.032 38.948 39.000 -0.033 0.000 1.279 212 F HN 0.133 nan 8.300 nan 0.000 0.456 213 I N 3.062 123.869 120.570 0.395 0.000 2.330 213 I HA 0.694 4.865 4.170 0.001 0.000 0.286 213 I C 0.327 176.628 176.117 0.306 0.000 1.025 213 I CA -0.947 60.520 61.300 0.278 0.000 1.197 213 I CB 0.992 39.060 38.000 0.113 0.000 1.358 213 I HN 0.954 nan 8.210 nan 0.000 0.467 214 A N 5.457 128.467 122.820 0.317 0.000 2.363 214 A HA 0.430 4.751 4.320 0.001 0.000 0.270 214 A C 1.530 179.134 177.584 0.034 0.000 1.121 214 A CA -0.137 51.976 52.037 0.126 0.000 0.800 214 A CB 0.470 19.512 19.000 0.069 0.000 1.052 214 A HN 0.843 nan 8.150 nan 0.000 0.493 215 V N 0.436 120.319 119.914 -0.053 0.000 2.363 215 V HA -0.269 3.851 4.120 0.001 0.000 0.254 215 V C 1.451 177.494 176.094 -0.086 0.000 1.074 215 V CA 2.488 64.712 62.300 -0.127 0.000 1.069 215 V CB -0.951 30.726 31.823 -0.243 0.000 0.659 215 V HN 0.884 nan 8.190 nan 0.000 0.455 216 D N -0.794 119.575 120.400 -0.052 0.000 2.328 216 D HA 0.013 4.654 4.640 0.001 0.000 0.226 216 D C 0.147 176.445 176.300 -0.003 0.000 1.066 216 D CA -0.168 53.816 54.000 -0.027 0.000 0.861 216 D CB -0.639 40.157 40.800 -0.007 0.000 0.912 216 D HN 0.482 nan 8.370 nan 0.000 0.521 217 D N 1.241 121.649 120.400 0.014 0.000 2.443 217 D HA 0.033 4.673 4.640 0.001 0.000 0.239 217 D C 0.441 176.748 176.300 0.012 0.000 1.136 217 D CA 0.192 54.211 54.000 0.032 0.000 0.879 217 D CB 1.109 41.944 40.800 0.059 0.000 1.195 217 D HN 0.170 nan 8.370 nan 0.000 0.443 218 S N 2.117 117.824 115.700 0.012 0.000 2.565 218 S HA 0.251 4.721 4.470 0.001 0.000 0.274 218 S C -1.809 172.794 174.600 0.004 0.000 1.309 218 S CA -1.135 57.067 58.200 0.004 0.000 1.043 218 S CB 1.632 64.833 63.200 0.003 0.000 0.939 218 S HN 0.154 nan 8.310 nan 0.000 0.504 219 P HA -0.232 nan 4.420 nan 0.000 0.219 219 P C 1.046 178.346 177.300 0.000 0.000 1.161 219 P CA 1.723 64.823 63.100 -0.001 0.000 0.909 219 P CB -0.016 31.683 31.700 -0.002 0.000 0.793 220 E N -0.754 119.446 120.200 0.000 0.000 2.110 220 E HA -0.198 4.153 4.350 0.001 0.000 0.193 220 E C 2.072 178.673 176.600 0.001 0.000 0.988 220 E CA 1.156 57.556 56.400 -0.000 0.000 0.804 220 E CB -0.686 29.014 29.700 -0.001 0.000 0.745 220 E HN 0.433 nan 8.360 nan 0.000 0.458 221 E N 0.293 120.496 120.200 0.005 0.000 2.047 221 E HA -0.150 4.200 4.350 0.001 0.000 0.191 221 E C 2.005 178.610 176.600 0.008 0.000 0.987 221 E CA 0.806 57.211 56.400 0.008 0.000 0.799 221 E CB -0.059 29.652 29.700 0.019 0.000 0.752 221 E HN 0.220 nan 8.360 nan 0.000 0.449 222 I N 0.795 121.372 120.570 0.011 0.000 2.151 222 I HA -0.349 3.821 4.170 0.001 0.000 0.243 222 I C 2.593 178.713 176.117 0.004 0.000 1.080 222 I CA 1.324 62.630 61.300 0.011 0.000 1.339 222 I CB -0.316 37.689 38.000 0.008 0.000 1.039 222 I HN 0.111 nan 8.210 nan 0.000 0.409 223 R N 0.658 121.159 120.500 0.001 0.000 2.081 223 R HA -0.129 4.211 4.340 0.001 0.000 0.235 223 R C 2.403 178.701 176.300 -0.004 0.000 1.131 223 R CA 1.532 57.630 56.100 -0.003 0.000 0.960 223 R CB -0.478 29.819 30.300 -0.004 0.000 0.856 223 R HN 0.385 nan 8.270 nan 0.000 0.436 224 A N 1.166 123.983 122.820 -0.004 0.000 1.968 224 A HA -0.122 4.199 4.320 0.001 0.000 0.217 224 A C 1.909 179.486 177.584 -0.011 0.000 1.169 224 A CA 1.130 53.163 52.037 -0.007 0.000 0.638 224 A CB -0.095 18.900 19.000 -0.008 0.000 0.812 224 A HN 0.169 nan 8.150 nan 0.000 0.446 225 K N -0.455 119.938 120.400 -0.012 0.000 2.076 225 K HA 0.079 4.399 4.320 0.001 0.000 0.204 225 K C 1.664 178.258 176.600 -0.009 0.000 1.051 225 K CA 0.903 57.177 56.287 -0.022 0.000 0.949 225 K CB -0.124 32.360 32.500 -0.027 0.000 0.726 225 K HN 0.336 nan 8.250 nan 0.000 0.443 226 I N 1.885 122.455 120.570 -0.000 0.000 2.361 226 I HA -0.245 3.925 4.170 0.001 0.000 0.251 226 I C 2.254 178.374 176.117 0.004 0.000 1.133 226 I CA 1.381 62.684 61.300 0.005 0.000 1.413 226 I CB -0.756 37.246 38.000 0.004 0.000 1.073 226 I HN 0.232 nan 8.210 nan 0.000 0.424 227 K N 2.087 122.488 120.400 0.002 0.000 2.057 227 K HA -0.209 4.111 4.320 0.001 0.000 0.206 227 K C 2.038 178.647 176.600 0.014 0.000 1.050 227 K CA 1.677 57.967 56.287 0.006 0.000 0.935 227 K CB 0.093 32.594 32.500 0.002 0.000 0.715 227 K HN 0.266 nan 8.250 nan 0.000 0.439 228 K N 0.591 120.998 120.400 0.012 0.000 2.288 228 K HA 0.081 4.401 4.320 0.001 0.000 0.201 228 K C 0.501 177.125 176.600 0.041 0.000 1.048 228 K CA 0.789 57.088 56.287 0.020 0.000 0.956 228 K CB -0.464 32.039 32.500 0.004 0.000 0.746 228 K HN 0.129 nan 8.250 nan 0.000 0.461 229 A N 1.548 124.390 122.820 0.036 0.000 2.567 229 A HA 0.014 4.334 4.320 0.001 0.000 0.240 229 A C -0.623 177.020 177.584 0.099 0.000 1.053 229 A CA -0.201 51.874 52.037 0.062 0.000 0.755 229 A CB -0.587 18.437 19.000 0.039 0.000 0.978 229 A HN 0.421 nan 8.150 nan 0.000 0.507 230 Y N 2.049 122.361 120.300 0.020 0.000 2.729 230 Y HA 0.277 4.827 4.550 0.001 0.000 0.331 230 Y C 0.330 176.260 175.900 0.050 0.000 1.208 230 Y CA 0.179 58.301 58.100 0.036 0.000 1.521 230 Y CB 0.260 38.739 38.460 0.032 0.000 1.233 230 Y HN 0.844 nan 8.280 nan 0.000 0.539 231 C N 10.900 129.926 119.300 -0.456 0.000 3.280 231 C HA 0.342 4.803 4.460 0.001 0.000 0.334 231 C C -2.978 171.903 174.990 -0.182 0.000 0.977 231 C CA -1.362 57.436 59.018 -0.367 0.000 1.264 231 C CB -0.610 27.049 27.740 -0.134 0.000 1.688 231 C HN 0.816 nan 8.230 nan 0.000 0.592 232 P HA 0.365 nan 4.420 nan 0.000 0.281 232 P C 0.181 177.535 177.300 0.089 0.000 1.252 232 P CA 0.481 63.546 63.100 -0.058 0.000 0.778 232 P CB 1.271 32.929 31.700 -0.070 0.000 0.895 233 A N 3.242 126.030 122.820 -0.053 0.000 2.561 233 A HA 0.361 4.681 4.320 0.001 0.000 0.234 233 A C 1.663 178.977 177.584 -0.449 0.000 1.055 233 A CA 0.909 52.669 52.037 -0.462 0.000 0.756 233 A CB -1.338 17.438 19.000 -0.373 0.000 0.986 233 A HN 0.893 nan 8.150 nan 0.000 0.505 234 G N 0.403 108.723 108.800 -0.800 0.000 2.302 234 G HA2 -0.236 3.725 3.960 0.001 0.000 0.263 234 G HA3 -0.236 3.725 3.960 0.001 0.000 0.263 234 G C 0.359 175.225 174.900 -0.056 0.000 0.995 234 G CA 0.530 45.418 45.100 -0.353 0.000 0.622 234 G HN 1.576 nan 8.290 nan 0.000 0.538 235 V N 1.685 121.645 119.914 0.077 0.000 2.368 235 V HA 0.418 4.538 4.120 0.001 0.000 0.266 235 V C 1.419 177.686 176.094 0.288 0.000 1.045 235 V CA 0.161 62.562 62.300 0.168 0.000 0.899 235 V CB 1.387 33.285 31.823 0.125 0.000 1.006 235 V HN 0.161 nan 8.190 nan 0.000 0.470 236 V N 3.597 123.640 119.914 0.216 0.000 2.672 236 V HA 0.068 4.189 4.120 0.001 0.000 0.242 236 V C 1.077 177.246 176.094 0.125 0.000 1.059 236 V CA 0.334 62.738 62.300 0.174 0.000 1.081 236 V CB -0.137 31.779 31.823 0.155 0.000 0.752 236 V HN 0.931 nan 8.190 nan 0.000 0.472 237 E N 1.727 121.999 120.200 0.120 0.000 2.328 237 E HA 0.299 4.649 4.350 0.001 0.000 0.265 237 E C 1.059 177.739 176.600 0.134 0.000 1.057 237 E CA 0.905 57.373 56.400 0.113 0.000 0.916 237 E CB 0.370 30.127 29.700 0.095 0.000 0.993 237 E HN 0.445 nan 8.360 nan 0.000 0.446 238 G N 3.767 112.647 108.800 0.134 0.000 2.399 238 G HA2 -0.319 3.641 3.960 0.001 0.000 0.216 238 G HA3 -0.319 3.641 3.960 0.001 0.000 0.216 238 G C 0.480 175.493 174.900 0.188 0.000 1.096 238 G CA -0.040 45.160 45.100 0.167 0.000 0.650 238 G HN 0.643 nan 8.290 nan 0.000 0.512 239 N N 2.910 121.694 118.700 0.139 0.000 2.332 239 N HA 0.073 4.814 4.740 0.001 0.000 0.274 239 N C -0.282 175.262 175.510 0.057 0.000 1.351 239 N CA 0.038 53.110 53.050 0.036 0.000 0.875 239 N CB 1.337 39.785 38.487 -0.065 0.000 1.140 239 N HN 0.312 nan 8.380 nan 0.000 0.489 240 P HA -0.123 nan 4.420 nan 0.000 0.217 240 P C 1.648 178.987 177.300 0.064 0.000 1.151 240 P CA 0.621 63.779 63.100 0.096 0.000 0.828 240 P CB 0.370 32.138 31.700 0.113 0.000 0.788 241 I N -0.300 120.271 120.570 0.002 0.000 2.127 241 I HA -0.208 3.962 4.170 0.001 0.000 0.241 241 I C 2.589 178.683 176.117 -0.038 0.000 1.075 241 I CA 1.494 62.776 61.300 -0.029 0.000 1.334 241 I CB -1.698 36.239 38.000 -0.105 0.000 1.040 241 I HN -0.030 nan 8.210 nan 0.000 0.405 242 M N 0.365 119.908 119.600 -0.095 0.000 2.149 242 M HA -0.201 4.279 4.480 0.001 0.000 0.261 242 M C 2.187 178.464 176.300 -0.039 0.000 1.064 242 M CA 1.556 56.828 55.300 -0.047 0.000 1.102 242 M CB -1.117 31.457 32.600 -0.042 0.000 1.369 242 M HN 0.353 nan 8.290 nan 0.000 0.408 243 E N 0.031 120.237 120.200 0.011 0.000 2.106 243 E HA -0.131 4.220 4.350 0.001 0.000 0.192 243 E C 2.070 178.739 176.600 0.114 0.000 0.984 243 E CA 0.978 57.413 56.400 0.059 0.000 0.806 243 E CB -0.130 29.709 29.700 0.231 0.000 0.750 243 E HN 0.488 nan 8.360 nan 0.000 0.458 244 I N 1.237 121.917 120.570 0.184 0.000 2.315 244 I HA -0.253 3.918 4.170 0.001 0.000 0.248 244 I C 2.562 178.813 176.117 0.223 0.000 1.117 244 I CA 0.758 62.274 61.300 0.359 0.000 1.404 244 I CB -0.347 37.808 38.000 0.257 0.000 1.071 244 I HN 0.092 nan 8.210 nan 0.000 0.419 245 A N 1.183 124.031 122.820 0.047 0.000 1.858 245 A HA -0.284 4.037 4.320 0.001 0.000 0.216 245 A C 2.390 179.917 177.584 -0.096 0.000 1.190 245 A CA 2.160 54.215 52.037 0.030 0.000 0.617 245 A CB -0.618 18.441 19.000 0.099 0.000 0.827 245 A HN 0.361 nan 8.150 nan 0.000 0.443 246 K N -1.593 118.444 120.400 -0.606 0.000 2.009 246 K HA -0.205 4.115 4.320 0.001 0.000 0.210 246 K C 1.678 177.780 176.600 -0.830 0.000 1.049 246 K CA 2.078 57.654 56.287 -1.186 0.000 0.929 246 K CB -0.398 30.975 32.500 -1.878 0.000 0.714 246 K HN 0.513 nan 8.250 nan 0.000 0.440 247 Y N -1.228 118.784 120.300 -0.481 0.000 2.544 247 Y HA 0.067 4.618 4.550 0.001 0.000 0.286 247 Y C 1.064 176.420 175.900 -0.907 0.000 1.141 247 Y CA 0.353 58.010 58.100 -0.737 0.000 1.299 247 Y CB 0.284 38.131 38.460 -1.021 0.000 1.030 247 Y HN 0.073 nan 8.280 nan 0.000 0.543 248 F N -2.640 117.326 119.950 0.027 0.000 2.577 248 F HA 0.231 4.759 4.527 0.001 0.000 0.282 248 F C 0.295 176.105 175.800 0.017 0.000 0.957 248 F CA -0.573 57.431 58.000 0.008 0.000 1.168 248 F CB -0.228 38.788 39.000 0.026 0.000 0.958 248 F HN -0.374 nan 8.300 nan 0.000 0.702 249 L N 2.088 123.421 121.223 0.182 0.000 2.453 249 L HA 0.133 4.473 4.340 0.001 0.000 0.272 249 L C 0.042 176.930 176.870 0.031 0.000 1.182 249 L CA -0.090 54.764 54.840 0.024 0.000 0.858 249 L CB -0.344 41.606 42.059 -0.182 0.000 1.120 249 L HN 0.084 nan 8.230 nan 0.000 0.474 250 E N 2.286 122.476 120.200 -0.016 0.000 2.301 250 E HA 0.388 4.739 4.350 0.001 0.000 0.275 250 E C -1.063 175.513 176.600 -0.040 0.000 1.030 250 E CA -0.031 56.414 56.400 0.075 0.000 0.852 250 E CB 0.665 30.398 29.700 0.055 0.000 1.060 250 E HN 0.200 nan 8.360 nan 0.000 0.401 251 Y N 1.688 122.003 120.300 0.025 0.000 2.487 251 Y HA 0.413 4.964 4.550 0.001 0.000 0.337 251 Y C -1.727 174.188 175.900 0.025 0.000 1.076 251 Y CA -2.535 55.582 58.100 0.029 0.000 1.115 251 Y CB 0.691 39.171 38.460 0.034 0.000 1.235 251 Y HN 0.429 nan 8.280 nan 0.000 0.468 252 P HA 0.309 nan 4.420 nan 0.000 0.280 252 P C -1.371 175.933 177.300 0.007 0.000 1.244 252 P CA -0.348 62.830 63.100 0.129 0.000 0.784 252 P CB 1.043 32.801 31.700 0.096 0.000 0.913 253 L N 0.549 121.725 121.223 -0.078 0.000 2.334 253 L HA 0.695 5.036 4.340 0.001 0.000 0.276 253 L C -0.070 176.771 176.870 -0.049 0.000 1.014 253 L CA -0.736 54.033 54.840 -0.119 0.000 0.815 253 L CB 1.794 43.696 42.059 -0.261 0.000 1.268 253 L HN 0.299 nan 8.230 nan 0.000 0.428 254 T N 0.625 115.161 114.554 -0.030 0.000 2.891 254 T HA 0.479 4.830 4.350 0.001 0.000 0.315 254 T C 0.217 174.911 174.700 -0.010 0.000 1.054 254 T CA -0.303 61.793 62.100 -0.007 0.000 0.958 254 T CB -0.282 68.586 68.868 0.000 0.000 1.008 254 T HN 0.513 nan 8.240 nan 0.000 0.521 255 I N 3.579 124.148 120.570 -0.001 0.000 2.576 255 I HA 0.032 4.203 4.170 0.001 0.000 0.288 255 I C 0.708 176.827 176.117 0.005 0.000 1.126 255 I CA -0.384 60.917 61.300 0.002 0.000 1.362 255 I CB 0.101 38.115 38.000 0.024 0.000 1.419 255 I HN 0.461 nan 8.210 nan 0.000 0.533 256 K N 6.732 127.129 120.400 -0.006 0.000 2.469 256 K HA 0.293 4.614 4.320 0.001 0.000 0.274 256 K C 0.006 176.599 176.600 -0.012 0.000 0.983 256 K CA 0.103 56.385 56.287 -0.008 0.000 0.974 256 K CB 0.469 32.959 32.500 -0.015 0.000 0.913 256 K HN 0.508 nan 8.250 nan 0.000 0.493 257 R N 2.288 122.785 120.500 -0.006 0.000 2.594 257 R HA 0.223 4.564 4.340 0.001 0.000 0.265 257 R C -2.927 173.378 176.300 0.009 0.000 1.070 257 R CA -2.010 54.084 56.100 -0.010 0.000 0.909 257 R CB 1.615 31.931 30.300 0.026 0.000 1.243 257 R HN 0.361 nan 8.270 nan 0.000 0.455 258 P HA -0.015 nan 4.420 nan 0.000 0.260 258 P C -0.156 177.199 177.300 0.092 0.000 1.185 258 P CA 0.408 63.538 63.100 0.049 0.000 0.763 258 P CB 0.604 32.349 31.700 0.075 0.000 0.776 259 E N 3.720 123.955 120.200 0.059 0.000 2.108 259 E HA -0.297 4.054 4.350 0.001 0.000 0.203 259 E C 1.339 177.976 176.600 0.061 0.000 1.022 259 E CA 1.688 58.118 56.400 0.051 0.000 0.823 259 E CB -0.190 29.530 29.700 0.034 0.000 0.744 259 E HN 0.609 nan 8.360 nan 0.000 0.456 260 K N -0.299 120.142 120.400 0.069 0.000 2.487 260 K HA -0.021 4.300 4.320 0.001 0.000 0.192 260 K C 0.935 177.566 176.600 0.052 0.000 1.027 260 K CA 0.493 56.809 56.287 0.048 0.000 1.054 260 K CB 0.192 32.714 32.500 0.037 0.000 0.824 260 K HN 0.067 nan 8.250 nan 0.000 0.510 261 F N 0.790 120.714 119.950 -0.045 0.000 2.654 261 F HA 0.301 4.828 4.527 0.001 0.000 0.303 261 F C 1.087 176.856 175.800 -0.051 0.000 1.099 261 F CA 0.184 58.136 58.000 -0.080 0.000 1.270 261 F CB 1.189 40.120 39.000 -0.116 0.000 1.024 261 F HN 0.295 nan 8.300 nan 0.000 0.548 262 G N -0.498 108.378 108.800 0.126 0.000 2.545 262 G HA2 0.160 4.121 3.960 0.001 0.000 0.195 262 G HA3 0.160 4.121 3.960 0.001 0.000 0.195 262 G C 0.613 175.567 174.900 0.089 0.000 1.009 262 G CA -0.169 44.994 45.100 0.105 0.000 0.703 262 G HN 1.123 nan 8.290 nan 0.000 0.479 263 G N 0.537 109.395 108.800 0.097 0.000 2.764 263 G HA2 0.215 4.175 3.960 0.001 0.000 0.686 263 G HA3 0.215 4.175 3.960 0.001 0.000 0.686 263 G C -0.351 174.583 174.900 0.058 0.000 1.258 263 G CA 0.142 45.281 45.100 0.065 0.000 0.846 263 G HN 0.965 nan 8.290 nan 0.000 0.596 264 D N 0.116 120.541 120.400 0.042 0.000 2.749 264 D HA 0.085 4.725 4.640 0.001 0.000 0.222 264 D C 1.049 177.373 176.300 0.040 0.000 1.131 264 D CA 1.050 55.071 54.000 0.034 0.000 0.845 264 D CB 0.411 41.226 40.800 0.024 0.000 1.196 264 D HN 0.537 nan 8.370 nan 0.000 0.503 265 L N 0.813 122.060 121.223 0.040 0.000 2.309 265 L HA 0.513 4.853 4.340 0.001 0.000 0.261 265 L C 0.155 177.049 176.870 0.039 0.000 1.021 265 L CA -0.777 54.091 54.840 0.045 0.000 0.823 265 L CB 2.142 44.237 42.059 0.060 0.000 1.366 265 L HN 0.162 nan 8.230 nan 0.000 0.423 266 T N 0.872 115.452 114.554 0.043 0.000 3.103 266 T HA 0.345 4.695 4.350 0.001 0.000 0.352 266 T C -0.451 174.286 174.700 0.062 0.000 1.048 266 T CA -0.523 61.603 62.100 0.043 0.000 1.175 266 T CB 0.931 69.821 68.868 0.037 0.000 1.029 266 T HN 0.373 nan 8.240 nan 0.000 0.498 267 V N 1.540 121.504 119.914 0.084 0.000 2.530 267 V HA 0.441 4.562 4.120 0.001 0.000 0.282 267 V C 0.675 176.880 176.094 0.186 0.000 1.048 267 V CA -0.414 61.965 62.300 0.133 0.000 0.997 267 V CB 0.767 32.703 31.823 0.187 0.000 0.987 267 V HN 0.767 nan 8.190 nan 0.000 0.477 268 N N 2.204 120.994 118.700 0.150 0.000 2.236 268 N HA 0.100 4.841 4.740 0.001 0.000 0.196 268 N C 0.407 175.984 175.510 0.112 0.000 1.114 268 N CA 0.575 53.709 53.050 0.141 0.000 0.859 268 N CB 0.818 39.348 38.487 0.073 0.000 0.982 268 N HN 0.871 nan 8.380 nan 0.000 0.493 269 S N -0.918 114.830 115.700 0.080 0.000 2.550 269 S HA 0.126 4.597 4.470 0.001 0.000 0.270 269 S C 0.239 174.696 174.600 -0.238 0.000 1.145 269 S CA -0.788 57.317 58.200 -0.158 0.000 0.852 269 S CB 1.155 64.286 63.200 -0.114 0.000 1.119 269 S HN 0.128 nan 8.310 nan 0.000 0.465 270 Y N 2.234 122.112 120.300 -0.703 0.000 2.274 270 Y HA 0.051 4.601 4.550 0.001 0.000 0.290 270 Y C 1.724 177.539 175.900 -0.142 0.000 1.145 270 Y CA 2.267 60.100 58.100 -0.446 0.000 1.203 270 Y CB -0.526 37.627 38.460 -0.512 0.000 0.984 270 Y HN 0.865 nan 8.280 nan 0.000 0.533 271 E N 0.465 120.436 120.200 -0.381 0.000 2.160 271 E HA -0.187 4.164 4.350 0.001 0.000 0.195 271 E C 2.064 178.533 176.600 -0.220 0.000 0.991 271 E CA 1.601 57.794 56.400 -0.344 0.000 0.810 271 E CB -0.138 29.448 29.700 -0.190 0.000 0.742 271 E HN 0.628 nan 8.360 nan 0.000 0.466 272 E N 0.275 120.403 120.200 -0.119 0.000 2.012 272 E HA -0.219 4.132 4.350 0.001 0.000 0.197 272 E C 2.157 178.740 176.600 -0.029 0.000 1.007 272 E CA 1.096 57.472 56.400 -0.039 0.000 0.816 272 E CB -0.278 29.436 29.700 0.024 0.000 0.762 272 E HN 0.131 nan 8.360 nan 0.000 0.451 273 L N 1.804 123.034 121.223 0.012 0.000 2.021 273 L HA -0.297 4.044 4.340 0.001 0.000 0.215 273 L C 2.313 179.183 176.870 -0.001 0.000 1.074 273 L CA 2.145 57.020 54.840 0.059 0.000 0.760 273 L CB -0.423 41.734 42.059 0.163 0.000 0.889 273 L HN 0.169 nan 8.230 nan 0.000 0.433 274 E N -1.087 118.980 120.200 -0.222 0.000 2.023 274 E HA -0.286 4.065 4.350 0.001 0.000 0.196 274 E C 2.282 178.850 176.600 -0.054 0.000 1.003 274 E CA 1.640 57.904 56.400 -0.227 0.000 0.809 274 E CB -0.372 29.011 29.700 -0.528 0.000 0.755 274 E HN 0.587 nan 8.360 nan 0.000 0.449 275 S N -0.080 115.566 115.700 -0.090 0.000 2.368 275 S HA -0.212 4.259 4.470 0.001 0.000 0.226 275 S C 2.000 176.598 174.600 -0.003 0.000 1.044 275 S CA 1.541 59.715 58.200 -0.043 0.000 1.062 275 S CB -0.391 62.780 63.200 -0.048 0.000 0.931 275 S HN 0.271 nan 8.310 nan 0.000 0.440 276 L N -0.392 120.846 121.223 0.024 0.000 1.943 276 L HA -0.095 4.246 4.340 0.001 0.000 0.215 276 L C 2.257 179.169 176.870 0.069 0.000 1.074 276 L CA 2.037 56.909 54.840 0.053 0.000 0.759 276 L CB -0.792 41.320 42.059 0.088 0.000 0.888 276 L HN 0.334 nan 8.230 nan 0.000 0.433 277 F N 0.789 120.727 119.950 -0.019 0.000 2.115 277 F HA -0.329 4.198 4.527 0.001 0.000 0.300 277 F C 2.539 178.315 175.800 -0.038 0.000 1.092 277 F CA 1.874 59.862 58.000 -0.020 0.000 1.245 277 F CB -0.203 38.791 39.000 -0.010 0.000 0.995 277 F HN -0.077 nan 8.300 nan 0.000 0.481 278 K N -0.040 120.382 120.400 0.036 0.000 2.026 278 K HA -0.244 4.077 4.320 0.001 0.000 0.208 278 K C 1.498 178.029 176.600 -0.115 0.000 1.048 278 K CA 1.722 57.984 56.287 -0.042 0.000 0.929 278 K CB -0.480 32.020 32.500 0.002 0.000 0.713 278 K HN 0.469 nan 8.250 nan 0.000 0.439 279 N N 0.579 119.227 118.700 -0.087 0.000 2.571 279 N HA -0.116 4.625 4.740 0.001 0.000 0.189 279 N C -0.423 175.004 175.510 -0.139 0.000 1.154 279 N CA 0.645 53.641 53.050 -0.090 0.000 0.907 279 N CB 0.206 38.663 38.487 -0.050 0.000 0.977 279 N HN 0.003 nan 8.380 nan 0.000 0.449 280 K N -1.512 118.748 120.400 -0.233 0.000 3.446 280 K HA -0.267 4.054 4.320 0.001 0.000 0.312 280 K C 0.529 176.968 176.600 -0.268 0.000 1.329 280 K CA 1.145 57.230 56.287 -0.336 0.000 0.935 280 K CB -1.781 30.544 32.500 -0.291 0.000 1.281 280 K HN 0.665 nan 8.250 nan 0.000 0.457 281 E N 0.831 120.968 120.200 -0.105 0.000 2.016 281 E HA -0.068 4.283 4.350 0.001 0.000 0.190 281 E C 0.457 177.156 176.600 0.165 0.000 0.985 281 E CA 0.347 56.770 56.400 0.039 0.000 0.802 281 E CB 0.115 29.849 29.700 0.057 0.000 0.762 281 E HN 0.155 nan 8.360 nan 0.000 0.448 282 L N 3.035 124.337 121.223 0.131 0.000 2.454 282 L HA 0.105 4.446 4.340 0.001 0.000 0.284 282 L C -0.971 176.041 176.870 0.236 0.000 1.139 282 L CA 0.147 55.134 54.840 0.246 0.000 0.911 282 L CB -0.467 41.758 42.059 0.276 0.000 1.262 282 L HN 0.107 nan 8.230 nan 0.000 0.453 283 H N 5.700 124.853 119.070 0.139 0.000 2.852 283 H HA 0.104 4.661 4.556 0.001 0.000 0.362 283 H C -1.497 173.949 175.328 0.196 0.000 1.122 283 H CA -1.363 54.752 56.048 0.111 0.000 1.419 283 H CB -0.037 29.847 29.762 0.202 0.000 1.401 283 H HN 0.429 nan 8.280 nan 0.000 0.609 284 P HA -0.239 nan 4.420 nan 0.000 0.216 284 P C 1.264 178.672 177.300 0.180 0.000 1.154 284 P CA 1.908 65.241 63.100 0.388 0.000 0.865 284 P CB 0.130 31.990 31.700 0.268 0.000 0.789 285 M N -0.890 118.773 119.600 0.104 0.000 2.065 285 M HA -0.194 4.287 4.480 0.001 0.000 0.259 285 M C 1.673 177.951 176.300 -0.036 0.000 1.071 285 M CA 1.999 57.297 55.300 -0.003 0.000 1.109 285 M CB -1.223 31.322 32.600 -0.093 0.000 1.313 285 M HN -0.051 nan 8.290 nan 0.000 0.408 286 D N 0.724 121.084 120.400 -0.066 0.000 2.178 286 D HA -0.138 4.503 4.640 0.001 0.000 0.201 286 D C 2.078 178.383 176.300 0.009 0.000 0.980 286 D CA 1.067 55.029 54.000 -0.064 0.000 0.842 286 D CB -0.430 40.329 40.800 -0.068 0.000 0.948 286 D HN 0.345 nan 8.370 nan 0.000 0.472 287 L N 1.148 122.413 121.223 0.069 0.000 1.976 287 L HA -0.185 4.155 4.340 0.001 0.000 0.209 287 L C 2.196 179.065 176.870 -0.002 0.000 1.071 287 L CA 1.590 56.460 54.840 0.050 0.000 0.746 287 L CB -0.214 41.888 42.059 0.072 0.000 0.890 287 L HN -0.069 nan 8.230 nan 0.000 0.432 288 K N -0.255 120.145 120.400 -0.000 0.000 2.113 288 K HA -0.222 4.098 4.320 0.001 0.000 0.208 288 K C 1.894 178.486 176.600 -0.014 0.000 1.047 288 K CA 1.707 57.986 56.287 -0.012 0.000 0.928 288 K CB -0.259 32.239 32.500 -0.003 0.000 0.716 288 K HN 0.485 nan 8.250 nan 0.000 0.446 289 N N 0.547 119.237 118.700 -0.018 0.000 2.080 289 N HA -0.128 4.612 4.740 0.001 0.000 0.189 289 N C 1.881 177.378 175.510 -0.021 0.000 1.036 289 N CA 1.256 54.292 53.050 -0.023 0.000 0.846 289 N CB -0.082 38.383 38.487 -0.036 0.000 1.015 289 N HN 0.170 nan 8.380 nan 0.000 0.423 290 A N 0.845 123.653 122.820 -0.020 0.000 1.978 290 A HA -0.081 4.239 4.320 0.001 0.000 0.220 290 A C 2.454 180.022 177.584 -0.027 0.000 1.170 290 A CA 1.160 53.183 52.037 -0.024 0.000 0.636 290 A CB -0.551 18.437 19.000 -0.021 0.000 0.810 290 A HN 0.139 nan 8.150 nan 0.000 0.448 291 V N -0.498 119.404 119.914 -0.020 0.000 2.302 291 V HA -0.149 3.971 4.120 0.001 0.000 0.243 291 V C 3.053 179.145 176.094 -0.004 0.000 1.036 291 V CA 1.713 64.006 62.300 -0.012 0.000 1.020 291 V CB -1.228 30.591 31.823 -0.006 0.000 0.657 291 V HN 0.597 nan 8.190 nan 0.000 0.453 292 A N -0.205 122.612 122.820 -0.006 0.000 1.865 292 A HA -0.241 4.080 4.320 0.001 0.000 0.217 292 A C 2.173 179.754 177.584 -0.005 0.000 1.191 292 A CA 1.912 53.947 52.037 -0.004 0.000 0.623 292 A CB -0.546 18.451 19.000 -0.005 0.000 0.826 292 A HN 0.513 nan 8.150 nan 0.000 0.444 293 E N -0.400 119.795 120.200 -0.009 0.000 2.058 293 E HA -0.208 4.142 4.350 0.001 0.000 0.194 293 E C 1.956 178.552 176.600 -0.007 0.000 0.997 293 E CA 1.581 57.976 56.400 -0.009 0.000 0.801 293 E CB -0.421 29.271 29.700 -0.013 0.000 0.746 293 E HN 0.655 nan 8.360 nan 0.000 0.450 294 E N 0.772 120.965 120.200 -0.011 0.000 2.110 294 E HA -0.079 4.271 4.350 0.001 0.000 0.193 294 E C 2.159 178.765 176.600 0.009 0.000 0.988 294 E CA 0.419 56.814 56.400 -0.009 0.000 0.804 294 E CB -0.300 29.384 29.700 -0.028 0.000 0.745 294 E HN 0.176 nan 8.360 nan 0.000 0.458 295 L N -0.078 121.151 121.223 0.009 0.000 2.027 295 L HA -0.132 4.209 4.340 0.001 0.000 0.206 295 L C 2.165 179.039 176.870 0.006 0.000 1.074 295 L CA 1.003 55.848 54.840 0.009 0.000 0.745 295 L CB -0.219 41.836 42.059 -0.007 0.000 0.898 295 L HN 0.220 nan 8.230 nan 0.000 0.433 296 I N -0.288 120.283 120.570 0.001 0.000 2.423 296 I HA -0.338 3.832 4.170 0.001 0.000 0.254 296 I C 2.260 178.379 176.117 0.004 0.000 1.151 296 I CA 1.336 62.636 61.300 -0.001 0.000 1.421 296 I CB -0.279 37.719 38.000 -0.002 0.000 1.079 296 I HN 0.283 nan 8.210 nan 0.000 0.431 297 K N 0.647 121.052 120.400 0.009 0.000 2.137 297 K HA 0.039 4.359 4.320 0.001 0.000 0.202 297 K C 2.037 178.654 176.600 0.027 0.000 1.052 297 K CA 1.028 57.324 56.287 0.014 0.000 0.961 297 K CB 0.052 32.559 32.500 0.013 0.000 0.741 297 K HN 0.268 nan 8.250 nan 0.000 0.452 298 I N 1.123 121.718 120.570 0.041 0.000 2.333 298 I HA -0.210 3.960 4.170 0.001 0.000 0.246 298 I C 2.080 178.234 176.117 0.060 0.000 1.106 298 I CA 1.073 62.418 61.300 0.076 0.000 1.411 298 I CB -0.145 37.929 38.000 0.123 0.000 1.082 298 I HN 0.053 nan 8.210 nan 0.000 0.420 299 L N 0.235 121.470 121.223 0.019 0.000 2.156 299 L HA -0.137 4.204 4.340 0.001 0.000 0.208 299 L C 2.617 179.464 176.870 -0.038 0.000 1.095 299 L CA 0.817 55.633 54.840 -0.040 0.000 0.770 299 L CB -0.622 41.399 42.059 -0.064 0.000 0.914 299 L HN 0.287 nan 8.230 nan 0.000 0.439 300 E N 0.973 121.164 120.200 -0.015 0.000 2.108 300 E HA -0.259 4.092 4.350 0.001 0.000 0.203 300 E C -0.385 176.207 176.600 -0.014 0.000 1.022 300 E CA 2.084 58.476 56.400 -0.013 0.000 0.823 300 E CB -1.006 28.692 29.700 -0.003 0.000 0.744 300 E HN 0.309 nan 8.360 nan 0.000 0.456 301 P HA -0.162 nan 4.420 nan 0.000 0.216 301 P C 1.549 178.839 177.300 -0.017 0.000 1.154 301 P CA 1.504 64.604 63.100 -0.000 0.000 0.865 301 P CB -0.114 31.598 31.700 0.019 0.000 0.789 302 I N -1.356 119.190 120.570 -0.041 0.000 2.193 302 I HA -0.189 3.981 4.170 0.001 0.000 0.240 302 I C 2.735 178.812 176.117 -0.067 0.000 1.084 302 I CA 1.086 62.343 61.300 -0.072 0.000 1.365 302 I CB -0.536 37.376 38.000 -0.147 0.000 1.064 302 I HN -0.163 nan 8.210 nan 0.000 0.410 303 R N 1.924 122.385 120.500 -0.065 0.000 2.115 303 R HA -0.247 4.093 4.340 0.001 0.000 0.239 303 R C 2.217 178.499 176.300 -0.031 0.000 1.133 303 R CA 2.125 58.196 56.100 -0.048 0.000 0.935 303 R CB -0.187 30.090 30.300 -0.038 0.000 0.853 303 R HN 0.246 nan 8.270 nan 0.000 0.433 304 K N -0.176 120.210 120.400 -0.023 0.000 2.217 304 K HA -0.091 4.230 4.320 0.001 0.000 0.202 304 K C 2.111 178.701 176.600 -0.016 0.000 1.051 304 K CA 0.793 57.071 56.287 -0.016 0.000 0.952 304 K CB -0.098 32.395 32.500 -0.011 0.000 0.736 304 K HN 0.194 nan 8.250 nan 0.000 0.453 305 R N 1.114 121.602 120.500 -0.020 0.000 2.357 305 R HA 0.003 4.343 4.340 0.001 0.000 0.202 305 R C 0.158 176.444 176.300 -0.023 0.000 1.047 305 R CA 0.288 56.376 56.100 -0.019 0.000 1.034 305 R CB -0.022 30.265 30.300 -0.021 0.000 0.875 305 R HN 0.076 nan 8.270 nan 0.000 0.473 306 L N 0.000 121.209 121.223 -0.023 0.000 2.949 306 L HA 0.000 4.340 4.340 0.001 0.000 0.249 306 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 306 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502