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 2jxr_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDIGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.887 174.900 -0.021 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 1 G N -0.323 108.474 108.800 -0.005 0.000 2.606 1 G HA2 0.485 4.445 3.960 -0.001 0.000 0.252 1 G HA3 0.485 4.445 3.960 -0.001 0.000 0.252 1 G C -0.760 174.021 174.900 -0.199 0.000 1.206 1 G CA -0.474 44.652 45.100 0.042 0.000 0.861 1 G HN 0.432 nan 8.290 nan 0.000 0.561 2 H N 0.379 119.529 119.070 0.133 0.000 2.623 2 H HA 0.270 4.826 4.556 -0.001 0.000 0.299 2 H C -0.609 174.805 175.328 0.142 0.000 1.052 2 H CA -0.561 55.572 56.048 0.142 0.000 1.231 2 H CB 0.799 30.684 29.762 0.206 0.000 1.389 2 H HN 0.299 nan 8.280 nan 0.000 0.469 3 D N 2.682 123.142 120.400 0.101 0.000 2.255 3 D HA 0.280 4.920 4.640 -0.001 0.000 0.249 3 D C 0.097 176.457 176.300 0.099 0.000 1.078 3 D CA -0.439 53.605 54.000 0.074 0.000 0.896 3 D CB 2.188 43.004 40.800 0.027 0.000 1.194 3 D HN 0.312 nan 8.370 nan 0.000 0.429 4 V N -0.388 119.572 119.914 0.078 0.000 2.789 4 V HA 0.680 4.799 4.120 -0.001 0.000 0.311 4 V C -2.987 173.134 176.094 0.045 0.000 1.073 4 V CA -2.170 60.181 62.300 0.085 0.000 0.921 4 V CB 2.866 34.778 31.823 0.147 0.000 1.009 4 V HN 0.309 nan 8.190 nan 0.000 0.426 5 P HA 0.535 nan 4.420 nan 0.000 0.287 5 P C -1.040 176.283 177.300 0.038 0.000 1.270 5 P CA -0.524 62.603 63.100 0.045 0.000 0.844 5 P CB 1.561 33.287 31.700 0.043 0.000 1.068 6 L N 1.031 122.283 121.223 0.047 0.000 2.334 6 L HA 0.520 4.860 4.340 -0.001 0.000 0.272 6 L C 0.562 177.406 176.870 -0.044 0.000 1.020 6 L CA -0.487 54.372 54.840 0.032 0.000 0.812 6 L CB 1.596 43.733 42.059 0.130 0.000 1.264 6 L HN 0.246 nan 8.230 nan 0.000 0.439 7 T N 0.978 115.371 114.554 -0.269 0.000 2.859 7 T HA 0.273 4.622 4.350 -0.001 0.000 0.281 7 T C -0.401 174.040 174.700 -0.431 0.000 1.005 7 T CA -0.540 61.329 62.100 -0.385 0.000 1.025 7 T CB 1.290 69.775 68.868 -0.637 0.000 0.977 7 T HN 0.412 nan 8.240 nan 0.000 0.458 8 N N 1.735 120.295 118.700 -0.234 0.000 2.417 8 N HA 0.179 4.918 4.740 -0.001 0.000 0.274 8 N C -1.767 173.662 175.510 -0.136 0.000 0.987 8 N CA -0.680 52.155 53.050 -0.359 0.000 0.912 8 N CB 0.689 39.015 38.487 -0.268 0.000 1.177 8 N HN 0.620 nan 8.380 nan 0.000 0.490 9 Y N 5.721 125.889 120.300 -0.221 0.000 2.595 9 Y HA 0.377 4.926 4.550 -0.001 0.000 0.336 9 Y C 0.172 176.031 175.900 -0.069 0.000 0.996 9 Y CA -0.689 57.392 58.100 -0.031 0.000 1.260 9 Y CB 0.038 38.596 38.460 0.164 0.000 1.108 9 Y HN 0.537 nan 8.280 nan 0.000 0.509 10 L N 4.342 125.319 121.223 -0.412 0.000 4.040 10 L HA -0.405 3.935 4.340 -0.001 0.000 0.410 10 L C 0.592 177.318 176.870 -0.239 0.000 1.187 10 L CA 1.339 55.933 54.840 -0.411 0.000 0.956 10 L CB -2.028 39.609 42.059 -0.704 0.000 2.022 10 L HN 0.901 nan 8.230 nan 0.000 0.897 11 N N -4.082 114.472 118.700 -0.243 0.000 2.936 11 N HA -0.242 4.498 4.740 -0.001 0.000 0.236 11 N C 1.065 176.530 175.510 -0.075 0.000 0.930 11 N CA 1.950 54.908 53.050 -0.153 0.000 0.966 11 N CB -1.124 37.343 38.487 -0.032 0.000 1.090 11 N HN 0.719 nan 8.380 nan 0.000 0.592 12 A N -0.904 121.858 122.820 -0.097 0.000 2.055 12 A HA 0.282 4.601 4.320 -0.001 0.000 0.205 12 A C 0.489 178.131 177.584 0.096 0.000 1.235 12 A CA 0.568 52.628 52.037 0.038 0.000 0.822 12 A CB 0.459 19.494 19.000 0.058 0.000 0.903 12 A HN 0.258 nan 8.150 nan 0.000 0.473 13 Q N -0.835 118.994 119.800 0.048 0.000 2.323 13 Q HA 0.565 4.905 4.340 -0.001 0.000 0.271 13 Q C -2.149 173.861 176.000 0.016 0.000 1.048 13 Q CA -0.401 55.525 55.803 0.205 0.000 0.792 13 Q CB 2.212 31.217 28.738 0.446 0.000 1.280 13 Q HN 0.477 nan 8.270 nan 0.000 0.441 14 Y N 2.063 122.489 120.300 0.210 0.000 2.331 14 Y HA 0.501 5.051 4.550 -0.001 0.000 0.334 14 Y C -0.802 175.181 175.900 0.139 0.000 0.960 14 Y CA -0.831 57.313 58.100 0.073 0.000 1.130 14 Y CB 1.199 39.681 38.460 0.036 0.000 1.164 14 Y HN 0.519 nan 8.280 nan 0.000 0.458 15 Y N -0.687 119.738 120.300 0.207 0.000 2.625 15 Y HA 0.870 5.419 4.550 -0.001 0.000 0.338 15 Y C -0.487 175.489 175.900 0.127 0.000 1.123 15 Y CA -1.472 56.713 58.100 0.143 0.000 1.046 15 Y CB 1.129 39.673 38.460 0.140 0.000 1.299 15 Y HN 0.502 nan 8.280 nan 0.000 0.464 16 T N -2.546 112.159 114.554 0.252 0.000 2.807 16 T HA 0.499 4.849 4.350 -0.001 0.000 0.277 16 T C -1.248 173.569 174.700 0.195 0.000 1.006 16 T CA -0.923 61.279 62.100 0.170 0.000 1.006 16 T CB 2.038 70.975 68.868 0.115 0.000 1.274 16 T HN 0.678 nan 8.240 nan 0.000 0.569 17 D N 0.730 121.207 120.400 0.129 0.000 2.192 17 D HA 0.549 5.189 4.640 -0.001 0.000 0.246 17 D C -0.247 176.090 176.300 0.061 0.000 1.042 17 D CA -0.284 53.779 54.000 0.106 0.000 0.847 17 D CB 1.784 42.635 40.800 0.084 0.000 1.186 17 D HN 0.688 nan 8.370 nan 0.000 0.461 18 I N -1.467 119.132 120.570 0.049 0.000 3.002 18 I HA 0.575 4.744 4.170 -0.001 0.000 0.310 18 I C -0.061 176.081 176.117 0.042 0.000 1.087 18 I CA -0.783 60.516 61.300 -0.002 0.000 1.017 18 I CB 2.236 40.188 38.000 -0.079 0.000 1.226 18 I HN 0.155 nan 8.210 nan 0.000 0.443 19 T N 1.014 115.577 114.554 0.015 0.000 2.888 19 T HA 0.494 4.844 4.350 -0.001 0.000 0.284 19 T C 0.122 174.838 174.700 0.026 0.000 1.017 19 T CA -0.624 61.515 62.100 0.065 0.000 1.022 19 T CB 2.113 71.012 68.868 0.052 0.000 1.013 19 T HN 0.598 nan 8.240 nan 0.000 0.465 20 L N 1.731 123.026 121.223 0.120 0.000 2.388 20 L HA 0.584 4.924 4.340 -0.001 0.000 0.209 20 L C 1.171 178.099 176.870 0.096 0.000 1.061 20 L CA 1.347 56.171 54.840 -0.027 0.000 0.834 20 L CB -0.446 41.372 42.059 -0.402 0.000 1.029 20 L HN 1.058 nan 8.230 nan 0.000 0.473 21 G N -2.036 106.897 108.800 0.223 0.000 3.166 21 G HA2 0.488 4.447 3.960 -0.001 0.000 0.267 21 G HA3 0.488 4.447 3.960 -0.001 0.000 0.267 21 G C -1.272 173.726 174.900 0.164 0.000 1.256 21 G CA -0.143 45.106 45.100 0.248 0.000 0.859 21 G HN -0.075 nan 8.290 nan 0.000 0.590 22 T N 2.893 117.542 114.554 0.158 0.000 2.815 22 T HA 0.582 4.932 4.350 -0.001 0.000 0.289 22 T C -2.488 172.263 174.700 0.086 0.000 1.000 22 T CA -0.834 61.329 62.100 0.105 0.000 0.958 22 T CB 2.150 71.070 68.868 0.088 0.000 0.944 22 T HN 0.403 nan 8.240 nan 0.000 0.442 23 P HA 0.312 nan 4.420 nan 0.000 0.275 23 P C -2.814 174.525 177.300 0.065 0.000 1.270 23 P CA -1.647 61.484 63.100 0.052 0.000 0.791 23 P CB -0.593 31.127 31.700 0.032 0.000 1.089 24 P HA 0.158 nan 4.420 nan 0.000 0.269 24 P C -0.603 176.733 177.300 0.060 0.000 1.209 24 P CA 0.418 63.558 63.100 0.068 0.000 0.776 24 P CB 0.213 31.936 31.700 0.038 0.000 0.876 25 Q N 1.735 121.602 119.800 0.111 0.000 2.347 25 Q HA 0.329 4.669 4.340 -0.001 0.000 0.262 25 Q C -0.524 175.439 176.000 -0.061 0.000 0.980 25 Q CA -0.421 55.410 55.803 0.047 0.000 0.867 25 Q CB 0.987 29.859 28.738 0.222 0.000 1.242 25 Q HN 0.349 nan 8.270 nan 0.000 0.453 26 N N 1.835 120.377 118.700 -0.263 0.000 2.499 26 N HA 0.419 5.158 4.740 -0.001 0.000 0.281 26 N C -1.525 173.741 175.510 -0.406 0.000 1.098 26 N CA 0.021 52.962 53.050 -0.181 0.000 0.979 26 N CB 0.590 39.016 38.487 -0.100 0.000 1.121 26 N HN 0.246 nan 8.380 nan 0.000 0.466 27 F N 0.500 120.420 119.950 -0.049 0.000 2.577 27 F HA 0.489 5.015 4.527 -0.001 0.000 0.318 27 F C 0.059 175.835 175.800 -0.039 0.000 1.065 27 F CA -1.037 56.926 58.000 -0.062 0.000 0.929 27 F CB 1.338 40.271 39.000 -0.112 0.000 1.237 27 F HN 0.053 nan 8.300 nan 0.000 0.468 28 K N 2.593 123.089 120.400 0.160 0.000 2.263 28 K HA 0.681 5.000 4.320 -0.001 0.000 0.272 28 K C -1.033 175.615 176.600 0.081 0.000 1.033 28 K CA -0.702 55.660 56.287 0.126 0.000 0.884 28 K CB 1.937 34.486 32.500 0.082 0.000 1.107 28 K HN 0.553 nan 8.250 nan 0.000 0.460 29 V N 0.374 120.337 119.914 0.082 0.000 2.914 29 V HA 0.547 4.666 4.120 -0.001 0.000 0.314 29 V C -0.137 175.966 176.094 0.015 0.000 1.084 29 V CA -1.294 60.984 62.300 -0.037 0.000 0.963 29 V CB 1.512 33.240 31.823 -0.157 0.000 1.025 29 V HN 0.553 nan 8.190 nan 0.000 0.432 30 I N 2.821 123.294 120.570 -0.162 0.000 2.474 30 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 30 I C 0.019 176.083 176.117 -0.088 0.000 1.048 30 I CA -0.011 61.215 61.300 -0.124 0.000 1.383 30 I CB 1.066 38.814 38.000 -0.419 0.000 1.412 30 I HN 0.504 nan 8.210 nan 0.000 0.531 31 L N 6.097 127.335 121.223 0.025 0.000 2.288 31 L HA 0.267 4.607 4.340 -0.001 0.000 0.283 31 L C -0.584 176.270 176.870 -0.026 0.000 1.072 31 L CA -0.363 54.515 54.840 0.063 0.000 0.862 31 L CB 0.280 42.495 42.059 0.261 0.000 1.245 31 L HN 0.513 nan 8.230 nan 0.000 0.432 32 D N 1.651 122.003 120.400 -0.080 0.000 2.443 32 D HA 0.080 4.719 4.640 -0.001 0.000 0.221 32 D C 1.325 177.590 176.300 -0.059 0.000 1.097 32 D CA -0.336 53.607 54.000 -0.095 0.000 0.865 32 D CB 1.400 42.157 40.800 -0.070 0.000 1.034 32 D HN 0.524 nan 8.370 nan 0.000 0.511 33 T N -0.034 114.439 114.554 -0.135 0.000 3.163 33 T HA 0.065 4.414 4.350 -0.001 0.000 0.260 33 T C 1.641 176.486 174.700 0.241 0.000 1.156 33 T CA 0.467 62.578 62.100 0.018 0.000 1.072 33 T CB 0.086 68.814 68.868 -0.232 0.000 0.937 33 T HN 0.296 nan 8.240 nan 0.000 0.528 34 G N 0.069 108.975 108.800 0.176 0.000 2.777 34 G HA2 0.295 4.255 3.960 -0.001 0.000 0.211 34 G HA3 0.295 4.255 3.960 -0.001 0.000 0.211 34 G C 0.447 175.561 174.900 0.357 0.000 1.149 34 G CA -0.278 45.003 45.100 0.303 0.000 0.785 34 G HN 0.515 nan 8.290 nan 0.000 0.536 35 S N -0.800 115.071 115.700 0.285 0.000 2.568 35 S HA 0.575 5.044 4.470 -0.001 0.000 0.302 35 S C 0.262 174.990 174.600 0.214 0.000 1.082 35 S CA -0.518 57.853 58.200 0.284 0.000 1.009 35 S CB 1.862 65.263 63.200 0.335 0.000 1.069 35 S HN 0.018 nan 8.310 nan 0.000 0.500 36 S N 2.163 117.974 115.700 0.186 0.000 2.843 36 S HA 0.332 4.801 4.470 -0.001 0.000 0.249 36 S C -0.528 174.156 174.600 0.140 0.000 1.047 36 S CA -0.496 57.789 58.200 0.143 0.000 1.042 36 S CB -0.189 63.062 63.200 0.085 0.000 0.936 36 S HN 0.668 nan 8.310 nan 0.000 0.531 37 N N 0.893 119.712 118.700 0.198 0.000 2.229 37 N HA 0.606 5.345 4.740 -0.001 0.000 0.298 37 N C -1.720 173.886 175.510 0.159 0.000 1.114 37 N CA -0.733 52.444 53.050 0.212 0.000 0.776 37 N CB 1.669 40.397 38.487 0.401 0.000 1.501 37 N HN 0.048 nan 8.380 nan 0.000 0.474 38 L N 3.180 124.445 121.223 0.069 0.000 2.307 38 L HA 0.680 5.020 4.340 -0.001 0.000 0.284 38 L C -1.295 175.573 176.870 -0.005 0.000 1.023 38 L CA -0.490 54.321 54.840 -0.048 0.000 0.810 38 L CB 0.325 42.328 42.059 -0.093 0.000 1.231 38 L HN 0.661 nan 8.230 nan 0.000 0.423 39 W N 5.647 126.872 121.300 -0.124 0.000 3.042 39 W HA 0.778 5.437 4.660 -0.001 0.000 0.342 39 W C -1.896 174.490 176.519 -0.222 0.000 1.240 39 W CA -0.741 56.509 57.345 -0.158 0.000 1.166 39 W CB 0.946 30.336 29.460 -0.116 0.000 1.469 39 W HN 0.637 nan 8.180 nan 0.000 0.579 40 V N -2.899 117.085 119.914 0.117 0.000 3.216 40 V HA 0.678 4.797 4.120 -0.001 0.000 0.302 40 V C -3.069 173.211 176.094 0.310 0.000 1.286 40 V CA -2.663 59.591 62.300 -0.077 0.000 1.048 40 V CB 1.565 32.972 31.823 -0.692 0.000 1.081 40 V HN 0.339 nan 8.190 nan 0.000 0.442 41 P HA 0.434 nan 4.420 nan 0.000 0.277 41 P C -0.438 177.011 177.300 0.248 0.000 1.240 41 P CA 0.179 63.447 63.100 0.280 0.000 0.798 41 P CB 1.255 33.115 31.700 0.266 0.000 0.979 42 S N 1.006 116.816 115.700 0.184 0.000 2.713 42 S HA 0.135 4.604 4.470 -0.001 0.000 0.283 42 S C 1.599 176.265 174.600 0.109 0.000 1.161 42 S CA -0.609 57.693 58.200 0.169 0.000 0.999 42 S CB 0.172 63.452 63.200 0.132 0.000 1.039 42 S HN 0.531 nan 8.310 nan 0.000 0.548 43 N N 1.601 120.320 118.700 0.032 0.000 2.149 43 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 43 N C 0.645 176.167 175.510 0.020 0.000 1.019 43 N CA 1.603 54.642 53.050 -0.018 0.000 0.857 43 N CB -0.638 37.799 38.487 -0.083 0.000 0.997 43 N HN 0.750 nan 8.380 nan 0.000 0.426 44 E N -0.468 119.771 120.200 0.064 0.000 2.485 44 E HA 0.058 4.407 4.350 -0.001 0.000 0.194 44 E C -0.107 176.551 176.600 0.096 0.000 1.098 44 E CA -0.259 56.196 56.400 0.090 0.000 0.878 44 E CB -0.225 29.566 29.700 0.151 0.000 0.939 44 E HN 0.322 nan 8.360 nan 0.000 0.503 45 c N 0.121 118.776 118.600 0.092 0.000 2.319 45 c HA 0.623 5.192 4.570 -0.001 0.000 0.335 45 c C 1.332 175.478 174.090 0.093 0.000 1.274 45 c CA -0.402 55.984 56.329 0.094 0.000 1.806 45 c CB 0.323 42.893 42.510 0.100 0.000 2.329 45 c HN 0.442 nan 8.230 nan 0.000 0.524 46 G N 4.215 113.072 108.800 0.094 0.000 3.899 46 G HA2 0.302 4.262 3.960 -0.001 0.000 0.293 46 G HA3 0.302 4.262 3.960 -0.001 0.000 0.293 46 G C 0.274 175.245 174.900 0.118 0.000 1.054 46 G CA 0.033 45.198 45.100 0.109 0.000 0.846 46 G HN 0.742 nan 8.290 nan 0.000 0.525 47 S N 0.249 116.020 115.700 0.119 0.000 2.614 47 S HA 0.198 4.667 4.470 -0.001 0.000 0.265 47 S C 1.372 176.058 174.600 0.142 0.000 1.303 47 S CA -0.755 57.515 58.200 0.116 0.000 1.000 47 S CB 1.519 64.791 63.200 0.120 0.000 0.935 47 S HN 0.068 nan 8.310 nan 0.000 0.551 48 L N 2.187 123.474 121.223 0.105 0.000 1.978 48 L HA -0.183 4.157 4.340 -0.001 0.000 0.218 48 L C 2.481 179.443 176.870 0.152 0.000 1.075 48 L CA 2.550 57.435 54.840 0.075 0.000 0.767 48 L CB -1.907 40.161 42.059 0.014 0.000 0.890 48 L HN 0.865 nan 8.230 nan 0.000 0.434 49 A N -1.535 121.403 122.820 0.197 0.000 1.917 49 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 49 A C 2.469 180.274 177.584 0.368 0.000 1.182 49 A CA 2.101 54.326 52.037 0.313 0.000 0.633 49 A CB -1.456 17.763 19.000 0.365 0.000 0.819 49 A HN 0.660 nan 8.150 nan 0.000 0.448 50 c N -2.275 116.484 118.600 0.264 0.000 2.446 50 c HA -0.048 4.522 4.570 -0.001 0.000 0.277 50 c C 2.394 176.606 174.090 0.204 0.000 1.275 50 c CA 0.926 57.391 56.329 0.226 0.000 1.727 50 c CB -1.558 41.051 42.510 0.164 0.000 2.010 50 c HN 0.711 nan 8.230 nan 0.000 0.486 51 F N 1.264 121.244 119.950 0.050 0.000 2.293 51 F HA 0.030 4.557 4.527 -0.001 0.000 0.300 51 F C 1.748 177.511 175.800 -0.061 0.000 1.086 51 F CA 1.347 59.346 58.000 -0.002 0.000 1.375 51 F CB -0.368 38.622 39.000 -0.015 0.000 1.045 51 F HN 0.127 nan 8.300 nan 0.000 0.516 52 L N -0.972 120.387 121.223 0.226 0.000 2.592 52 L HA 0.101 4.440 4.340 -0.001 0.000 0.227 52 L C -0.189 176.364 176.870 -0.528 0.000 1.127 52 L CA -0.004 54.776 54.840 -0.101 0.000 0.884 52 L CB -0.477 41.438 42.059 -0.241 0.000 1.065 52 L HN 0.068 nan 8.230 nan 0.000 0.457 53 H N -2.578 116.501 119.070 0.014 0.000 2.864 53 H HA 0.352 4.907 4.556 -0.001 0.000 0.354 53 H C 0.037 175.347 175.328 -0.031 0.000 1.208 53 H CA -0.877 55.155 56.048 -0.026 0.000 1.191 53 H CB 1.033 30.788 29.762 -0.012 0.000 1.889 53 H HN -0.210 nan 8.280 nan 0.000 0.574 54 S N 1.145 116.892 115.700 0.078 0.000 2.546 54 S HA 0.102 4.571 4.470 -0.001 0.000 0.290 54 S C -0.071 174.606 174.600 0.129 0.000 1.290 54 S CA 0.152 58.319 58.200 -0.054 0.000 1.069 54 S CB -0.072 62.965 63.200 -0.273 0.000 0.846 54 S HN 0.301 nan 8.310 nan 0.000 0.495 55 K N 1.781 122.235 120.400 0.091 0.000 2.270 55 K HA 0.368 4.687 4.320 -0.001 0.000 0.255 55 K C -1.071 175.749 176.600 0.367 0.000 0.936 55 K CA -0.651 55.793 56.287 0.262 0.000 0.809 55 K CB 1.140 33.700 32.500 0.100 0.000 1.131 55 K HN 0.552 nan 8.250 nan 0.000 0.427 56 Y N 2.375 122.903 120.300 0.380 0.000 2.316 56 Y HA 0.211 4.760 4.550 -0.001 0.000 0.331 56 Y C -0.556 175.372 175.900 0.047 0.000 1.083 56 Y CA -0.458 57.843 58.100 0.336 0.000 1.206 56 Y CB 0.870 39.441 38.460 0.185 0.000 1.195 56 Y HN 0.511 nan 8.280 nan 0.000 0.497 57 D N 5.953 126.044 120.400 -0.515 0.000 2.462 57 D HA 0.069 4.708 4.640 -0.001 0.000 0.249 57 D C 0.872 176.650 176.300 -0.871 0.000 1.117 57 D CA -0.170 53.443 54.000 -0.646 0.000 0.900 57 D CB 0.246 40.858 40.800 -0.313 0.000 1.039 57 D HN 0.963 nan 8.370 nan 0.000 0.516 58 H N 1.732 120.171 119.070 -1.052 0.000 2.457 58 H HA -0.069 4.487 4.556 -0.001 0.000 0.294 58 H C 0.722 175.668 175.328 -0.637 0.000 1.064 58 H CA 0.650 56.049 56.048 -1.081 0.000 1.330 58 H CB 0.208 28.970 29.762 -1.666 0.000 1.395 58 H HN 0.402 nan 8.280 nan 0.000 0.541 59 E N 1.098 121.200 120.200 -0.164 0.000 2.463 59 E HA 0.239 4.589 4.350 -0.001 0.000 0.191 59 E C 1.419 177.988 176.600 -0.052 0.000 1.083 59 E CA 0.363 56.747 56.400 -0.026 0.000 0.872 59 E CB 0.344 30.060 29.700 0.027 0.000 0.966 59 E HN 0.543 nan 8.360 nan 0.000 0.491 60 A N 0.681 123.444 122.820 -0.095 0.000 2.324 60 A HA 0.172 4.492 4.320 -0.001 0.000 0.220 60 A C 1.012 178.600 177.584 0.007 0.000 1.209 60 A CA -0.308 51.699 52.037 -0.048 0.000 0.918 60 A CB 0.677 19.631 19.000 -0.077 0.000 0.959 60 A HN 0.141 nan 8.150 nan 0.000 0.507 61 S N 0.009 115.727 115.700 0.030 0.000 2.537 61 S HA 0.375 4.844 4.470 -0.001 0.000 0.275 61 S C 1.128 175.814 174.600 0.144 0.000 1.272 61 S CA -0.140 58.133 58.200 0.123 0.000 1.050 61 S CB 1.024 64.365 63.200 0.237 0.000 0.961 61 S HN 0.369 nan 8.310 nan 0.000 0.496 62 S N 2.892 118.666 115.700 0.123 0.000 2.446 62 S HA -0.063 4.406 4.470 -0.001 0.000 0.225 62 S C 2.006 176.683 174.600 0.129 0.000 1.016 62 S CA 0.913 59.178 58.200 0.107 0.000 0.943 62 S CB -0.100 63.145 63.200 0.075 0.000 0.786 62 S HN 0.846 nan 8.310 nan 0.000 0.508 63 S N 0.607 116.402 115.700 0.159 0.000 2.423 63 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 63 S C 0.644 175.360 174.600 0.192 0.000 1.014 63 S CA 0.134 58.432 58.200 0.163 0.000 0.965 63 S CB -0.722 62.549 63.200 0.119 0.000 0.785 63 S HN 0.566 nan 8.310 nan 0.000 0.495 64 Y N 3.690 124.072 120.300 0.137 0.000 2.729 64 Y HA 0.270 4.820 4.550 -0.001 0.000 0.331 64 Y C 0.119 176.064 175.900 0.075 0.000 1.208 64 Y CA -0.266 57.923 58.100 0.148 0.000 1.521 64 Y CB 0.252 38.827 38.460 0.191 0.000 1.233 64 Y HN -0.038 nan 8.280 nan 0.000 0.539 65 K N 6.257 126.327 120.400 -0.549 0.000 2.507 65 K HA 0.658 4.978 4.320 -0.001 0.000 0.253 65 K C -0.941 175.148 176.600 -0.852 0.000 0.969 65 K CA -0.296 55.649 56.287 -0.571 0.000 0.908 65 K CB 0.540 32.886 32.500 -0.257 0.000 1.127 65 K HN 0.697 nan 8.250 nan 0.000 0.437 66 A N 2.972 125.219 122.820 -0.956 0.000 2.386 66 A HA 0.267 4.586 4.320 -0.001 0.000 0.246 66 A C 0.546 177.991 177.584 -0.230 0.000 1.089 66 A CA 0.238 51.967 52.037 -0.512 0.000 0.790 66 A CB 0.186 19.058 19.000 -0.213 0.000 1.042 66 A HN 0.974 nan 8.150 nan 0.000 0.497 67 N N -1.381 117.268 118.700 -0.085 0.000 2.003 67 N HA 0.007 4.747 4.740 -0.001 0.000 0.271 67 N C 1.097 176.611 175.510 0.008 0.000 1.166 67 N CA 1.389 54.406 53.050 -0.054 0.000 0.760 67 N CB -0.238 38.204 38.487 -0.075 0.000 1.607 67 N HN 1.578 nan 8.380 nan 0.000 0.588 68 G N 1.273 110.129 108.800 0.094 0.000 2.219 68 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.271 68 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.271 68 G C 0.209 175.177 174.900 0.113 0.000 0.991 68 G CA 1.492 46.657 45.100 0.109 0.000 0.685 68 G HN 0.482 nan 8.290 nan 0.000 0.531 69 T N 0.584 115.195 114.554 0.095 0.000 2.937 69 T HA 0.274 4.624 4.350 -0.001 0.000 0.316 69 T C 0.566 175.361 174.700 0.158 0.000 1.079 69 T CA 0.276 62.431 62.100 0.091 0.000 1.131 69 T CB 1.088 69.997 68.868 0.069 0.000 1.000 69 T HN 0.425 nan 8.240 nan 0.000 0.549 70 E N 0.902 121.178 120.200 0.127 0.000 2.344 70 E HA 0.268 4.617 4.350 -0.001 0.000 0.270 70 E C -0.983 175.733 176.600 0.194 0.000 1.021 70 E CA -0.179 56.309 56.400 0.146 0.000 0.887 70 E CB 0.396 30.139 29.700 0.072 0.000 0.997 70 E HN 0.426 nan 8.360 nan 0.000 0.429 71 F N 2.674 122.647 119.950 0.039 0.000 2.520 71 F HA 0.631 5.158 4.527 -0.001 0.000 0.322 71 F C -1.120 174.661 175.800 -0.031 0.000 1.103 71 F CA -0.597 57.402 58.000 -0.002 0.000 0.926 71 F CB 1.639 40.632 39.000 -0.011 0.000 1.154 71 F HN 0.411 nan 8.300 nan 0.000 0.453 72 A N 7.340 129.654 122.820 -0.845 0.000 2.480 72 A HA 0.660 4.979 4.320 -0.001 0.000 0.289 72 A C -2.087 175.061 177.584 -0.727 0.000 1.044 72 A CA -0.419 51.251 52.037 -0.611 0.000 0.761 72 A CB 0.756 19.590 19.000 -0.277 0.000 1.289 72 A HN 0.877 nan 8.150 nan 0.000 0.401 73 I N 1.718 121.902 120.570 -0.643 0.000 2.647 73 I HA 0.613 4.782 4.170 -0.001 0.000 0.295 73 I C -1.160 174.713 176.117 -0.407 0.000 1.078 73 I CA -0.762 60.224 61.300 -0.523 0.000 1.048 73 I CB 2.367 40.061 38.000 -0.510 0.000 1.239 73 I HN 0.849 nan 8.210 nan 0.000 0.421 74 Q N 5.696 125.258 119.800 -0.397 0.000 2.321 74 Q HA 0.518 4.857 4.340 -0.001 0.000 0.270 74 Q C -1.819 174.011 176.000 -0.284 0.000 1.032 74 Q CA -0.611 55.039 55.803 -0.255 0.000 0.784 74 Q CB 1.843 30.524 28.738 -0.096 0.000 1.264 74 Q HN 0.410 nan 8.270 nan 0.000 0.448 75 Y N 0.554 120.949 120.300 0.158 0.000 2.593 75 Y HA 0.577 5.126 4.550 -0.001 0.000 0.330 75 Y C 1.733 177.727 175.900 0.156 0.000 1.223 75 Y CA -0.394 57.813 58.100 0.179 0.000 1.350 75 Y CB 0.586 39.183 38.460 0.229 0.000 1.499 75 Y HN 0.841 nan 8.280 nan 0.000 0.554 76 G N -0.745 108.269 108.800 0.356 0.000 2.471 76 G HA2 0.010 3.969 3.960 -0.001 0.000 0.219 76 G HA3 0.010 3.969 3.960 -0.001 0.000 0.219 76 G C -0.035 174.976 174.900 0.185 0.000 1.125 76 G CA 1.206 46.456 45.100 0.250 0.000 0.775 76 G HN 0.603 nan 8.290 nan 0.000 0.548 77 T N -3.207 111.468 114.554 0.202 0.000 3.187 77 T HA 0.570 4.920 4.350 -0.001 0.000 0.328 77 T C -0.326 174.458 174.700 0.140 0.000 0.951 77 T CA 0.327 62.502 62.100 0.124 0.000 1.049 77 T CB 1.262 70.169 68.868 0.064 0.000 1.015 77 T HN 1.619 nan 8.240 nan 0.000 0.461 78 G N 1.555 110.427 108.800 0.120 0.000 2.906 78 G HA2 0.368 4.327 3.960 -0.001 0.000 0.686 78 G HA3 0.368 4.327 3.960 -0.001 0.000 0.686 78 G C -0.567 174.589 174.900 0.426 0.000 1.170 78 G CA -0.383 44.828 45.100 0.186 0.000 0.775 78 G HN 1.818 nan 8.290 nan 0.000 0.630 79 S N 0.693 116.622 115.700 0.383 0.000 2.568 79 S HA 0.968 5.437 4.470 -0.001 0.000 0.293 79 S C -0.367 174.331 174.600 0.163 0.000 1.089 79 S CA -0.052 58.263 58.200 0.191 0.000 0.945 79 S CB 1.570 64.822 63.200 0.087 0.000 1.077 79 S HN 2.013 nan 8.310 nan 0.000 0.485 80 L N 0.538 121.721 121.223 -0.067 0.000 2.510 80 L HA 0.819 5.159 4.340 -0.001 0.000 0.252 80 L C -0.889 175.887 176.870 -0.157 0.000 1.091 80 L CA -0.845 53.875 54.840 -0.199 0.000 0.888 80 L CB 0.431 42.165 42.059 -0.542 0.000 1.507 80 L HN 0.803 nan 8.230 nan 0.000 0.407 81 E N -1.494 118.643 120.200 -0.105 0.000 2.343 81 E HA 0.666 5.016 4.350 -0.001 0.000 0.288 81 E C -0.825 175.815 176.600 0.067 0.000 0.907 81 E CA -0.132 56.264 56.400 -0.006 0.000 0.792 81 E CB 2.224 31.926 29.700 0.002 0.000 1.275 81 E HN 1.070 nan 8.360 nan 0.000 0.402 82 G N 1.700 110.610 108.800 0.182 0.000 2.793 82 G HA2 0.591 4.550 3.960 -0.001 0.000 0.248 82 G HA3 0.591 4.550 3.960 -0.001 0.000 0.248 82 G C -1.833 173.222 174.900 0.258 0.000 1.198 82 G CA -0.386 44.803 45.100 0.147 0.000 0.865 82 G HN 0.421 nan 8.290 nan 0.000 0.534 83 Y N -1.335 119.030 120.300 0.110 0.000 2.581 83 Y HA 0.762 5.311 4.550 -0.001 0.000 0.337 83 Y C -0.771 175.112 175.900 -0.030 0.000 1.108 83 Y CA -1.719 56.429 58.100 0.080 0.000 1.033 83 Y CB 0.484 38.986 38.460 0.070 0.000 1.318 83 Y HN 0.445 nan 8.280 nan 0.000 0.459 84 I N 1.865 122.471 120.570 0.061 0.000 2.882 84 I HA 0.501 4.671 4.170 -0.001 0.000 0.286 84 I C 0.380 176.422 176.117 -0.125 0.000 1.139 84 I CA 0.197 61.405 61.300 -0.153 0.000 1.379 84 I CB 0.842 38.776 38.000 -0.109 0.000 1.410 84 I HN 0.752 nan 8.210 nan 0.000 0.594 85 S N 1.455 116.908 115.700 -0.412 0.000 2.685 85 S HA 0.698 5.168 4.470 -0.001 0.000 0.282 85 S C -0.996 173.294 174.600 -0.517 0.000 1.159 85 S CA -0.807 57.144 58.200 -0.416 0.000 0.833 85 S CB 2.264 65.270 63.200 -0.323 0.000 1.151 85 S HN 0.632 nan 8.310 nan 0.000 0.485 86 Q N 0.623 120.235 119.800 -0.314 0.000 2.421 86 Q HA 0.765 5.104 4.340 -0.001 0.000 0.280 86 Q C -2.091 173.959 176.000 0.083 0.000 1.085 86 Q CA -0.516 55.199 55.803 -0.147 0.000 0.807 86 Q CB 2.234 30.899 28.738 -0.121 0.000 1.405 86 Q HN 0.605 nan 8.270 nan 0.000 0.419 87 D N -0.146 120.370 120.400 0.193 0.000 2.940 87 D HA 0.184 4.824 4.640 -0.001 0.000 0.304 87 D C -1.527 174.889 176.300 0.194 0.000 1.255 87 D CA -0.268 53.909 54.000 0.294 0.000 0.734 87 D CB 1.742 42.878 40.800 0.559 0.000 1.261 87 D HN 0.552 nan 8.370 nan 0.000 0.436 88 T N 1.170 115.815 114.554 0.153 0.000 2.795 88 T HA 0.529 4.878 4.350 -0.001 0.000 0.282 88 T C -0.195 174.517 174.700 0.019 0.000 0.980 88 T CA -0.354 61.788 62.100 0.070 0.000 1.012 88 T CB 0.582 69.485 68.868 0.058 0.000 0.936 88 T HN 0.255 nan 8.240 nan 0.000 0.457 89 L N 3.552 124.760 121.223 -0.025 0.000 2.292 89 L HA 0.656 4.995 4.340 -0.001 0.000 0.284 89 L C 0.003 176.824 176.870 -0.081 0.000 1.065 89 L CA 0.203 54.989 54.840 -0.090 0.000 0.806 89 L CB 1.488 43.471 42.059 -0.127 0.000 1.175 89 L HN 0.545 nan 8.230 nan 0.000 0.431 90 S N 5.817 121.469 115.700 -0.081 0.000 2.552 90 S HA 0.601 5.071 4.470 -0.001 0.000 0.314 90 S C -0.612 173.937 174.600 -0.085 0.000 1.099 90 S CA -0.743 57.418 58.200 -0.066 0.000 1.070 90 S CB 0.498 63.683 63.200 -0.025 0.000 0.998 90 S HN 0.513 nan 8.310 nan 0.000 0.474 91 I N 5.453 125.953 120.570 -0.117 0.000 2.361 91 I HA 0.364 4.533 4.170 -0.001 0.000 0.282 91 I C 1.353 177.439 176.117 -0.051 0.000 1.075 91 I CA -0.201 61.020 61.300 -0.131 0.000 1.205 91 I CB -0.279 37.541 38.000 -0.301 0.000 1.406 91 I HN 0.987 nan 8.210 nan 0.000 0.481 92 G N 6.078 114.880 108.800 0.003 0.000 2.565 92 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.295 92 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.295 92 G C 0.704 175.633 174.900 0.048 0.000 1.165 92 G CA 0.767 45.895 45.100 0.046 0.000 0.977 92 G HN 0.486 nan 8.290 nan 0.000 0.546 93 D N 0.464 120.921 120.400 0.095 0.000 2.123 93 D HA 0.123 4.763 4.640 -0.001 0.000 0.200 93 D C 1.619 177.956 176.300 0.062 0.000 0.976 93 D CA 0.917 55.002 54.000 0.141 0.000 0.831 93 D CB -0.152 40.912 40.800 0.439 0.000 0.974 93 D HN 0.442 nan 8.370 nan 0.000 0.469 94 L N -0.244 120.956 121.223 -0.038 0.000 2.379 94 L HA 0.394 4.734 4.340 -0.001 0.000 0.269 94 L C 0.087 176.900 176.870 -0.094 0.000 1.084 94 L CA -0.234 54.530 54.840 -0.126 0.000 0.802 94 L CB 1.762 43.669 42.059 -0.254 0.000 1.175 94 L HN -0.275 nan 8.230 nan 0.000 0.448 95 T N 2.519 117.023 114.554 -0.083 0.000 2.890 95 T HA 0.556 4.905 4.350 -0.001 0.000 0.295 95 T C -0.556 174.105 174.700 -0.066 0.000 0.993 95 T CA -0.276 61.787 62.100 -0.061 0.000 0.979 95 T CB 1.142 69.993 68.868 -0.029 0.000 0.967 95 T HN 0.142 nan 8.240 nan 0.000 0.441 96 I N 5.840 126.368 120.570 -0.070 0.000 2.359 96 I HA 0.384 4.553 4.170 -0.001 0.000 0.284 96 I C -2.465 173.633 176.117 -0.031 0.000 1.018 96 I CA -2.309 58.953 61.300 -0.062 0.000 1.173 96 I CB 1.236 39.185 38.000 -0.085 0.000 1.326 96 I HN 0.310 nan 8.210 nan 0.000 0.462 97 P HA 0.353 nan 4.420 nan 0.000 0.282 97 P C -0.822 176.482 177.300 0.006 0.000 1.259 97 P CA -0.692 62.409 63.100 0.002 0.000 0.826 97 P CB 0.607 32.307 31.700 0.001 0.000 1.064 98 K N -1.246 119.166 120.400 0.020 0.000 3.125 98 K HA -0.238 4.081 4.320 -0.001 0.000 0.268 98 K C -0.167 176.444 176.600 0.017 0.000 1.078 98 K CA 0.248 56.541 56.287 0.011 0.000 0.775 98 K CB -2.031 30.466 32.500 -0.005 0.000 1.253 98 K HN 0.379 nan 8.250 nan 0.000 0.486 99 Q N 1.969 121.799 119.800 0.051 0.000 2.294 99 Q HA 0.169 4.509 4.340 -0.001 0.000 0.257 99 Q C -0.704 175.345 176.000 0.081 0.000 0.955 99 Q CA -0.147 55.690 55.803 0.057 0.000 0.936 99 Q CB 0.954 29.720 28.738 0.048 0.000 1.188 99 Q HN 0.105 nan 8.270 nan 0.000 0.420 100 D N 3.733 124.143 120.400 0.016 0.000 2.302 100 D HA 0.390 5.030 4.640 -0.001 0.000 0.248 100 D C -0.592 175.712 176.300 0.007 0.000 1.094 100 D CA 0.221 54.185 54.000 -0.060 0.000 0.897 100 D CB 0.421 41.175 40.800 -0.077 0.000 1.200 100 D HN 0.486 nan 8.370 nan 0.000 0.429 101 F N -0.617 119.233 119.950 -0.166 0.000 2.715 101 F HA 0.791 5.317 4.527 -0.001 0.000 0.318 101 F C -1.537 174.071 175.800 -0.320 0.000 1.141 101 F CA -1.455 56.400 58.000 -0.242 0.000 0.950 101 F CB 0.847 39.684 39.000 -0.272 0.000 1.374 101 F HN 0.273 nan 8.300 nan 0.000 0.477 102 A N 0.775 123.471 122.820 -0.206 0.000 2.337 102 A HA 0.680 4.999 4.320 -0.001 0.000 0.329 102 A C -1.118 176.383 177.584 -0.139 0.000 1.146 102 A CA -0.751 51.002 52.037 -0.475 0.000 0.800 102 A CB 0.782 19.060 19.000 -1.203 0.000 1.220 102 A HN 0.809 nan 8.150 nan 0.000 0.472 103 E N 1.683 121.703 120.200 -0.300 0.000 2.156 103 E HA 0.594 4.944 4.350 -0.001 0.000 0.279 103 E C -0.236 176.269 176.600 -0.159 0.000 0.965 103 E CA -0.747 55.570 56.400 -0.138 0.000 0.789 103 E CB 1.617 31.277 29.700 -0.067 0.000 1.098 103 E HN 0.644 nan 8.360 nan 0.000 0.397 104 A N 2.676 125.505 122.820 0.016 0.000 2.409 104 A HA 0.229 4.548 4.320 -0.001 0.000 0.267 104 A C 1.027 178.631 177.584 0.033 0.000 1.127 104 A CA -0.186 51.837 52.037 -0.023 0.000 0.795 104 A CB 0.280 19.208 19.000 -0.120 0.000 1.061 104 A HN 0.824 nan 8.150 nan 0.000 0.502 105 T N -0.882 113.708 114.554 0.060 0.000 3.015 105 T HA 0.269 4.618 4.350 -0.001 0.000 0.250 105 T C 0.742 175.490 174.700 0.079 0.000 1.057 105 T CA 0.704 62.878 62.100 0.124 0.000 1.066 105 T CB -0.180 68.815 68.868 0.212 0.000 0.959 105 T HN 1.272 nan 8.240 nan 0.000 0.488 106 S N 0.665 116.385 115.700 0.034 0.000 2.541 106 S HA 0.536 5.005 4.470 -0.001 0.000 0.280 106 S C -1.754 172.819 174.600 -0.045 0.000 1.112 106 S CA -0.768 57.444 58.200 0.020 0.000 0.925 106 S CB 1.871 65.092 63.200 0.035 0.000 1.067 106 S HN 0.360 nan 8.310 nan 0.000 0.479 107 E N 2.891 123.092 120.200 0.002 0.000 3.117 107 E HA 0.304 4.654 4.350 -0.001 0.000 0.262 107 E C -2.838 173.871 176.600 0.183 0.000 1.202 107 E CA -1.516 54.898 56.400 0.023 0.000 0.853 107 E CB 1.348 31.027 29.700 -0.034 0.000 1.426 107 E HN 0.458 nan 8.360 nan 0.000 0.387 108 P HA 0.486 nan 4.420 nan 0.000 0.279 108 P C 0.448 177.873 177.300 0.209 0.000 1.276 108 P CA 0.070 63.269 63.100 0.163 0.000 0.801 108 P CB 0.943 32.710 31.700 0.111 0.000 1.127 109 G N -1.400 107.489 108.800 0.148 0.000 2.483 109 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.521 109 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.521 109 G C -0.091 174.888 174.900 0.132 0.000 1.278 109 G CA -0.330 44.848 45.100 0.130 0.000 0.965 109 G HN 0.436 nan 8.290 nan 0.000 0.504 110 L N 0.211 121.509 121.223 0.124 0.000 2.577 110 L HA 0.108 4.448 4.340 -0.001 0.000 0.225 110 L C 3.088 180.089 176.870 0.219 0.000 1.053 110 L CA 1.187 56.136 54.840 0.182 0.000 0.866 110 L CB -0.827 41.403 42.059 0.286 0.000 1.132 110 L HN 0.799 nan 8.230 nan 0.000 0.486 111 T N 1.300 115.884 114.554 0.049 0.000 2.594 111 T HA -0.271 4.078 4.350 -0.001 0.000 0.266 111 T C 1.523 176.151 174.700 -0.119 0.000 1.070 111 T CA 2.132 64.153 62.100 -0.132 0.000 1.166 111 T CB -0.652 67.921 68.868 -0.492 0.000 0.862 111 T HN 0.126 nan 8.240 nan 0.000 0.436 112 F N 1.695 121.777 119.950 0.219 0.000 2.367 112 F HA 0.412 4.938 4.527 -0.001 0.000 0.298 112 F C 2.688 178.524 175.800 0.060 0.000 1.094 112 F CA -0.068 57.993 58.000 0.103 0.000 1.409 112 F CB -1.034 38.059 39.000 0.155 0.000 1.064 112 F HN 0.188 nan 8.300 nan 0.000 0.528 113 A N 0.026 122.999 122.820 0.256 0.000 1.902 113 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 113 A C 1.872 179.489 177.584 0.055 0.000 1.181 113 A CA 1.315 53.439 52.037 0.145 0.000 0.623 113 A CB -1.320 17.682 19.000 0.004 0.000 0.818 113 A HN 0.341 nan 8.150 nan 0.000 0.443 114 F N 0.835 120.824 119.950 0.065 0.000 2.604 114 F HA 0.155 4.681 4.527 -0.001 0.000 0.298 114 F C 1.880 177.695 175.800 0.025 0.000 1.131 114 F CA -0.037 57.995 58.000 0.054 0.000 1.457 114 F CB -0.583 38.459 39.000 0.071 0.000 1.095 114 F HN 0.232 nan 8.300 nan 0.000 0.574 115 G N 0.376 109.236 108.800 0.100 0.000 2.559 115 G HA2 0.043 4.002 3.960 -0.001 0.000 0.235 115 G HA3 0.043 4.002 3.960 -0.001 0.000 0.235 115 G C 0.684 175.425 174.900 -0.265 0.000 1.266 115 G CA -0.353 44.582 45.100 -0.275 0.000 0.847 115 G HN 0.286 nan 8.290 nan 0.000 0.583 116 K N 0.065 120.264 120.400 -0.334 0.000 2.374 116 K HA 0.171 4.491 4.320 -0.001 0.000 0.202 116 K C -0.212 176.081 176.600 -0.511 0.000 1.040 116 K CA -0.158 55.941 56.287 -0.313 0.000 1.085 116 K CB 0.345 32.636 32.500 -0.348 0.000 0.873 116 K HN 0.537 nan 8.250 nan 0.000 0.539 117 F N -0.778 118.922 119.950 -0.417 0.000 2.458 117 F HA 0.390 4.916 4.527 -0.001 0.000 0.330 117 F C 0.575 176.141 175.800 -0.391 0.000 1.082 117 F CA -1.116 56.608 58.000 -0.461 0.000 0.995 117 F CB 0.806 39.589 39.000 -0.361 0.000 1.170 117 F HN -0.166 nan 8.300 nan 0.000 0.478 118 D N 1.118 121.422 120.400 -0.160 0.000 2.289 118 D HA 0.232 4.871 4.640 -0.001 0.000 0.207 118 D C 0.880 177.057 176.300 -0.205 0.000 0.966 118 D CA 1.008 54.900 54.000 -0.180 0.000 0.868 118 D CB 0.578 41.445 40.800 0.112 0.000 0.943 118 D HN 0.793 nan 8.370 nan 0.000 0.514 119 G N -0.061 108.603 108.800 -0.228 0.000 2.650 119 G HA2 0.585 4.544 3.960 -0.001 0.000 0.310 119 G HA3 0.585 4.544 3.960 -0.001 0.000 0.310 119 G C -1.653 172.742 174.900 -0.842 0.000 1.270 119 G CA -0.661 43.844 45.100 -0.992 0.000 0.810 119 G HN 0.001 nan 8.290 nan 0.000 0.493 120 I N 0.206 119.985 120.570 -1.319 0.000 2.647 120 I HA 0.471 4.641 4.170 -0.001 0.000 0.295 120 I C -1.393 174.438 176.117 -0.478 0.000 1.078 120 I CA -0.810 60.075 61.300 -0.691 0.000 1.048 120 I CB 2.466 40.195 38.000 -0.452 0.000 1.239 120 I HN 0.435 nan 8.210 nan 0.000 0.421 121 L N 5.484 126.548 121.223 -0.266 0.000 2.345 121 L HA 0.681 5.020 4.340 -0.001 0.000 0.274 121 L C 0.123 176.953 176.870 -0.066 0.000 0.999 121 L CA -0.006 54.737 54.840 -0.163 0.000 0.849 121 L CB 1.372 43.329 42.059 -0.170 0.000 1.220 121 L HN 0.624 nan 8.230 nan 0.000 0.422 122 G N 4.678 113.481 108.800 0.005 0.000 2.305 122 G HA2 0.337 4.296 3.960 -0.001 0.000 0.243 122 G HA3 0.337 4.296 3.960 -0.001 0.000 0.243 122 G C 0.177 175.122 174.900 0.076 0.000 1.288 122 G CA -0.281 44.865 45.100 0.077 0.000 0.901 122 G HN 0.762 nan 8.290 nan 0.000 0.516 123 L N 2.786 124.066 121.223 0.094 0.000 3.229 123 L HA 0.281 4.621 4.340 -0.001 0.000 0.286 123 L C 1.550 178.687 176.870 0.447 0.000 1.239 123 L CA -0.355 54.540 54.840 0.092 0.000 1.035 123 L CB 0.378 42.266 42.059 -0.285 0.000 1.408 123 L HN 0.635 nan 8.230 nan 0.000 0.593 124 G N -1.078 107.950 108.800 0.379 0.000 2.588 124 G HA2 0.235 4.195 3.960 -0.001 0.000 0.281 124 G HA3 0.235 4.195 3.960 -0.001 0.000 0.281 124 G C -0.852 174.181 174.900 0.222 0.000 1.236 124 G CA -0.275 45.046 45.100 0.369 0.000 0.969 124 G HN -0.097 nan 8.290 nan 0.000 0.504 125 Y N 0.128 120.432 120.300 0.006 0.000 2.550 125 Y HA 0.014 4.563 4.550 -0.001 0.000 0.343 125 Y C 2.069 177.935 175.900 -0.056 0.000 1.245 125 Y CA 0.617 58.728 58.100 0.020 0.000 1.462 125 Y CB 0.818 39.182 38.460 -0.160 0.000 1.340 125 Y HN 0.675 nan 8.280 nan 0.000 0.604 126 D N -1.424 118.930 120.400 -0.078 0.000 2.219 126 D HA -0.153 4.487 4.640 -0.001 0.000 0.205 126 D C 1.502 177.731 176.300 -0.118 0.000 0.970 126 D CA 1.587 55.402 54.000 -0.309 0.000 0.851 126 D CB -1.047 39.360 40.800 -0.655 0.000 0.943 126 D HN 0.600 nan 8.370 nan 0.000 0.488 127 T N 0.682 115.215 114.554 -0.035 0.000 2.848 127 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 127 T C 1.538 176.189 174.700 -0.081 0.000 1.081 127 T CA 1.350 63.420 62.100 -0.051 0.000 1.125 127 T CB -0.298 68.536 68.868 -0.057 0.000 0.848 127 T HN 0.510 nan 8.240 nan 0.000 0.503 128 I N -0.472 120.050 120.570 -0.079 0.000 3.817 128 I HA 0.390 4.560 4.170 -0.001 0.000 0.325 128 I C 0.078 176.168 176.117 -0.045 0.000 1.550 128 I CA -0.345 60.893 61.300 -0.104 0.000 1.100 128 I CB 0.337 38.217 38.000 -0.199 0.000 1.216 128 I HN -0.039 nan 8.210 nan 0.000 0.481 129 S N 1.485 117.166 115.700 -0.032 0.000 2.499 129 S HA 0.375 4.845 4.470 -0.001 0.000 0.275 129 S C 0.050 174.669 174.600 0.031 0.000 1.257 129 S CA -0.236 57.971 58.200 0.012 0.000 1.050 129 S CB 1.082 64.270 63.200 -0.021 0.000 0.937 129 S HN 0.220 nan 8.310 nan 0.000 0.490 130 V N 5.758 125.731 119.914 0.098 0.000 2.572 130 V HA 0.167 4.287 4.120 -0.001 0.000 0.291 130 V C 0.356 176.537 176.094 0.144 0.000 1.039 130 V CA 0.348 62.695 62.300 0.080 0.000 1.055 130 V CB 0.576 32.417 31.823 0.031 0.000 0.969 130 V HN 1.097 nan 8.190 nan 0.000 0.482 131 D N 2.791 123.231 120.400 0.067 0.000 3.041 131 D HA -0.191 4.448 4.640 -0.001 0.000 0.220 131 D C 0.825 177.147 176.300 0.037 0.000 1.157 131 D CA 1.079 55.117 54.000 0.063 0.000 0.876 131 D CB -0.881 39.996 40.800 0.128 0.000 1.107 131 D HN 0.941 nan 8.370 nan 0.000 0.422 132 K N -2.228 118.183 120.400 0.018 0.000 3.020 132 K HA -0.240 4.080 4.320 -0.001 0.000 0.266 132 K C 0.286 176.877 176.600 -0.015 0.000 1.067 132 K CA 0.786 57.066 56.287 -0.011 0.000 0.780 132 K CB -1.886 30.598 32.500 -0.027 0.000 1.220 132 K HN 0.285 nan 8.250 nan 0.000 0.483 133 V N 0.979 120.902 119.914 0.015 0.000 3.032 133 V HA -0.066 4.053 4.120 -0.001 0.000 0.307 133 V C 1.227 177.298 176.094 -0.038 0.000 1.097 133 V CA -0.028 62.271 62.300 -0.001 0.000 1.191 133 V CB 1.363 33.200 31.823 0.023 0.000 0.964 133 V HN 0.098 nan 8.190 nan 0.000 0.494 134 V N 6.935 126.824 119.914 -0.041 0.000 2.389 134 V HA 0.209 4.328 4.120 -0.001 0.000 0.264 134 V C -2.025 174.054 176.094 -0.026 0.000 1.049 134 V CA -1.456 60.808 62.300 -0.061 0.000 0.932 134 V CB 1.063 32.871 31.823 -0.025 0.000 1.011 134 V HN 0.815 nan 8.190 nan 0.000 0.475 135 P HA 0.160 nan 4.420 nan 0.000 0.268 135 P C -2.105 175.297 177.300 0.170 0.000 1.205 135 P CA -1.366 61.784 63.100 0.083 0.000 0.771 135 P CB 0.199 31.975 31.700 0.128 0.000 0.858 136 P HA -0.201 nan 4.420 nan 0.000 0.216 136 P C 1.218 178.581 177.300 0.105 0.000 1.150 136 P CA 1.243 64.374 63.100 0.052 0.000 0.843 136 P CB -0.321 31.361 31.700 -0.030 0.000 0.787 137 F N -1.702 118.286 119.950 0.063 0.000 2.259 137 F HA -0.134 4.393 4.527 -0.001 0.000 0.298 137 F C 1.914 177.759 175.800 0.074 0.000 1.088 137 F CA 1.184 59.215 58.000 0.052 0.000 1.358 137 F CB -0.589 38.475 39.000 0.107 0.000 1.040 137 F HN -0.145 nan 8.300 nan 0.000 0.505 138 Y N 0.224 120.530 120.300 0.010 0.000 2.220 138 Y HA -0.158 4.391 4.550 -0.001 0.000 0.291 138 Y C 2.405 178.238 175.900 -0.111 0.000 1.129 138 Y CA 1.454 59.514 58.100 -0.068 0.000 1.161 138 Y CB -1.129 37.341 38.460 0.016 0.000 0.997 138 Y HN 0.016 nan 8.280 nan 0.000 0.522 139 N N 0.204 118.949 118.700 0.076 0.000 2.018 139 N HA -0.206 4.534 4.740 -0.001 0.000 0.196 139 N C 2.023 177.486 175.510 -0.078 0.000 1.043 139 N CA 1.696 54.746 53.050 -0.001 0.000 0.856 139 N CB -0.843 37.639 38.487 -0.009 0.000 1.042 139 N HN 0.336 nan 8.380 nan 0.000 0.423 140 A N 0.323 123.063 122.820 -0.133 0.000 2.084 140 A HA -0.116 4.203 4.320 -0.001 0.000 0.221 140 A C 2.255 179.697 177.584 -0.237 0.000 1.161 140 A CA 1.057 52.979 52.037 -0.192 0.000 0.653 140 A CB -0.587 18.277 19.000 -0.226 0.000 0.802 140 A HN 0.317 nan 8.150 nan 0.000 0.457 141 I N -1.823 118.567 120.570 -0.299 0.000 2.429 141 I HA -0.161 4.009 4.170 -0.001 0.000 0.247 141 I C 2.654 178.686 176.117 -0.143 0.000 1.099 141 I CA 0.787 61.918 61.300 -0.281 0.000 1.422 141 I CB -0.357 37.413 38.000 -0.382 0.000 1.112 141 I HN 0.382 nan 8.210 nan 0.000 0.430 142 Q N 0.808 120.544 119.800 -0.107 0.000 2.234 142 Q HA -0.232 4.108 4.340 -0.001 0.000 0.206 142 Q C 1.275 177.248 176.000 -0.046 0.000 0.980 142 Q CA 1.352 57.126 55.803 -0.049 0.000 0.869 142 Q CB 0.117 28.849 28.738 -0.009 0.000 0.912 142 Q HN 0.596 nan 8.270 nan 0.000 0.436 143 Q N -0.540 119.223 119.800 -0.062 0.000 2.204 143 Q HA 0.045 4.384 4.340 -0.001 0.000 0.209 143 Q C -0.519 175.451 176.000 -0.051 0.000 0.861 143 Q CA -0.179 55.595 55.803 -0.049 0.000 0.971 143 Q CB 0.803 29.512 28.738 -0.048 0.000 1.095 143 Q HN 0.197 nan 8.270 nan 0.000 0.486 144 D N 0.431 120.796 120.400 -0.059 0.000 2.983 144 D HA -0.188 4.452 4.640 -0.001 0.000 0.225 144 D C 0.361 176.632 176.300 -0.048 0.000 1.174 144 D CA 0.656 54.627 54.000 -0.048 0.000 0.831 144 D CB -0.848 39.936 40.800 -0.026 0.000 1.104 144 D HN 0.406 nan 8.370 nan 0.000 0.421 145 L N -1.059 120.118 121.223 -0.077 0.000 2.610 145 L HA 0.152 4.491 4.340 -0.001 0.000 0.232 145 L C 1.161 177.981 176.870 -0.082 0.000 1.149 145 L CA 0.504 55.292 54.840 -0.085 0.000 0.872 145 L CB -0.131 41.853 42.059 -0.125 0.000 0.992 145 L HN -0.010 nan 8.230 nan 0.000 0.447 146 L N -1.089 120.102 121.223 -0.053 0.000 2.323 146 L HA 0.384 4.723 4.340 -0.001 0.000 0.265 146 L C 0.251 177.153 176.870 0.054 0.000 1.012 146 L CA -0.663 54.190 54.840 0.021 0.000 0.820 146 L CB 1.840 43.903 42.059 0.006 0.000 1.334 146 L HN -0.202 nan 8.230 nan 0.000 0.427 147 D N -0.070 120.396 120.400 0.110 0.000 2.301 147 D HA 0.082 4.721 4.640 -0.001 0.000 0.206 147 D C -0.181 176.168 176.300 0.082 0.000 0.979 147 D CA 0.989 55.043 54.000 0.090 0.000 0.874 147 D CB 0.617 41.480 40.800 0.104 0.000 0.968 147 D HN 0.453 nan 8.370 nan 0.000 0.510 148 E N -0.226 120.040 120.200 0.111 0.000 2.343 148 E HA 0.257 4.607 4.350 -0.001 0.000 0.278 148 E C -0.855 175.839 176.600 0.157 0.000 0.910 148 E CA -0.613 55.853 56.400 0.110 0.000 0.757 148 E CB 2.213 31.984 29.700 0.118 0.000 1.218 148 E HN -0.194 nan 8.360 nan 0.000 0.435 149 K N 3.762 124.242 120.400 0.134 0.000 2.142 149 K HA 0.243 4.562 4.320 -0.001 0.000 0.250 149 K C -0.210 176.622 176.600 0.387 0.000 1.148 149 K CA -0.089 56.332 56.287 0.223 0.000 1.040 149 K CB -0.117 32.444 32.500 0.103 0.000 1.569 149 K HN 0.428 nan 8.250 nan 0.000 0.361 150 R N 1.158 121.977 120.500 0.532 0.000 2.739 150 R HA 0.321 4.660 4.340 -0.001 0.000 0.266 150 R C -1.520 174.890 176.300 0.182 0.000 1.044 150 R CA -0.887 55.343 56.100 0.216 0.000 0.885 150 R CB 0.630 30.982 30.300 0.088 0.000 1.260 150 R HN 0.208 nan 8.270 nan 0.000 0.477 151 F N -0.191 119.651 119.950 -0.180 0.000 2.764 151 F HA 1.006 5.532 4.527 -0.001 0.000 0.347 151 F C -1.024 174.643 175.800 -0.222 0.000 1.151 151 F CA -0.838 56.974 58.000 -0.312 0.000 1.021 151 F CB 1.606 40.220 39.000 -0.643 0.000 1.438 151 F HN 0.919 nan 8.300 nan 0.000 0.516 152 A N 0.309 123.090 122.820 -0.065 0.000 2.608 152 A HA 0.757 5.076 4.320 -0.001 0.000 0.292 152 A C -2.352 175.114 177.584 -0.196 0.000 1.066 152 A CA -0.605 51.381 52.037 -0.085 0.000 0.676 152 A CB 1.010 19.963 19.000 -0.079 0.000 1.277 152 A HN 0.670 nan 8.150 nan 0.000 0.413 153 F N -0.003 119.683 119.950 -0.441 0.000 2.565 153 F HA 0.548 5.074 4.527 -0.001 0.000 0.313 153 F C -0.755 174.828 175.800 -0.361 0.000 1.091 153 F CA -0.381 57.429 58.000 -0.317 0.000 0.915 153 F CB 2.147 41.005 39.000 -0.237 0.000 1.208 153 F HN 0.598 nan 8.300 nan 0.000 0.453 154 Y N 4.886 125.201 120.300 0.025 0.000 2.434 154 Y HA 0.614 5.164 4.550 -0.001 0.000 0.341 154 Y C -1.217 174.712 175.900 0.048 0.000 0.965 154 Y CA -0.818 57.366 58.100 0.140 0.000 1.205 154 Y CB 0.513 39.139 38.460 0.277 0.000 1.121 154 Y HN 0.383 nan 8.280 nan 0.000 0.507 155 L N 6.662 127.526 121.223 -0.598 0.000 2.282 155 L HA 0.624 4.963 4.340 -0.001 0.000 0.288 155 L C 0.732 177.148 176.870 -0.757 0.000 1.033 155 L CA -0.747 53.688 54.840 -0.675 0.000 0.807 155 L CB 1.218 42.830 42.059 -0.745 0.000 1.209 155 L HN 0.783 nan 8.230 nan 0.000 0.423 156 G N 1.156 109.745 108.800 -0.353 0.000 2.531 156 G HA2 0.328 4.287 3.960 -0.001 0.000 0.313 156 G HA3 0.328 4.287 3.960 -0.001 0.000 0.313 156 G C -1.434 173.498 174.900 0.054 0.000 1.238 156 G CA -0.247 44.741 45.100 -0.187 0.000 0.994 156 G HN 0.516 nan 8.290 nan 0.000 0.493 157 D N -0.339 120.085 120.400 0.039 0.000 2.256 157 D HA 0.382 5.021 4.640 -0.001 0.000 0.246 157 D C 0.462 176.783 176.300 0.035 0.000 1.042 157 D CA -0.303 53.727 54.000 0.051 0.000 0.841 157 D CB 1.338 42.151 40.800 0.022 0.000 1.223 157 D HN 0.351 nan 8.370 nan 0.000 0.470 158 T N 1.329 115.890 114.554 0.012 0.000 2.695 158 T HA 0.155 4.504 4.350 -0.001 0.000 0.264 158 T C 1.073 175.771 174.700 -0.003 0.000 0.993 158 T CA -0.024 62.072 62.100 -0.007 0.000 1.248 158 T CB -0.143 68.702 68.868 -0.038 0.000 0.946 158 T HN 0.419 nan 8.240 nan 0.000 0.526 159 T N 1.429 116.005 114.554 0.037 0.000 3.479 159 T HA 0.199 4.548 4.350 -0.001 0.000 0.197 159 T C 1.528 176.248 174.700 0.034 0.000 0.912 159 T CA -0.415 61.701 62.100 0.028 0.000 1.281 159 T CB 0.093 68.976 68.868 0.024 0.000 1.588 159 T HN 0.477 nan 8.240 nan 0.000 0.389 160 E N 2.158 122.379 120.200 0.036 0.000 2.047 160 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 160 E C 1.063 177.693 176.600 0.050 0.000 0.987 160 E CA 0.436 56.858 56.400 0.037 0.000 0.799 160 E CB -0.289 29.430 29.700 0.032 0.000 0.752 160 E HN 0.534 nan 8.360 nan 0.000 0.449 161 N N 1.412 120.152 118.700 0.067 0.000 2.348 161 N HA -0.093 4.647 4.740 -0.001 0.000 0.286 161 N C 0.578 176.157 175.510 0.115 0.000 1.371 161 N CA 0.517 53.630 53.050 0.106 0.000 0.966 161 N CB 0.703 39.267 38.487 0.128 0.000 1.356 161 N HN 0.062 nan 8.380 nan 0.000 0.490 162 G N 1.531 110.393 108.800 0.103 0.000 2.838 162 G HA2 0.411 4.371 3.960 -0.001 0.000 0.210 162 G HA3 0.411 4.371 3.960 -0.001 0.000 0.210 162 G C 0.665 175.681 174.900 0.193 0.000 1.153 162 G CA 0.383 45.556 45.100 0.121 0.000 0.778 162 G HN 1.001 nan 8.290 nan 0.000 0.539 163 G N -0.863 108.044 108.800 0.178 0.000 2.334 163 G HA2 0.276 4.236 3.960 -0.001 0.000 0.315 163 G HA3 0.276 4.236 3.960 -0.001 0.000 0.315 163 G C -1.612 173.413 174.900 0.208 0.000 1.284 163 G CA -0.287 44.932 45.100 0.199 0.000 0.985 163 G HN 0.423 nan 8.290 nan 0.000 0.504 164 E N -0.762 119.560 120.200 0.202 0.000 2.304 164 E HA 0.612 4.962 4.350 -0.001 0.000 0.277 164 E C -0.517 176.011 176.600 -0.119 0.000 0.898 164 E CA -0.499 55.948 56.400 0.078 0.000 0.764 164 E CB 1.737 31.510 29.700 0.121 0.000 1.216 164 E HN 1.447 nan 8.360 nan 0.000 0.419 165 A N 3.043 125.686 122.820 -0.295 0.000 2.288 165 A HA 0.520 4.839 4.320 -0.001 0.000 0.320 165 A C -0.426 176.880 177.584 -0.463 0.000 1.217 165 A CA -0.506 51.095 52.037 -0.727 0.000 0.840 165 A CB 1.237 19.620 19.000 -1.030 0.000 1.179 165 A HN 0.493 nan 8.150 nan 0.000 0.504 166 T N 3.199 117.471 114.554 -0.471 0.000 2.738 166 T HA 0.452 4.802 4.350 -0.001 0.000 0.298 166 T C -0.884 173.612 174.700 -0.340 0.000 0.962 166 T CA 0.396 62.349 62.100 -0.246 0.000 0.972 166 T CB -0.502 68.351 68.868 -0.025 0.000 0.928 166 T HN 0.331 nan 8.240 nan 0.000 0.474 167 F N 2.134 122.175 119.950 0.153 0.000 2.361 167 F HA 0.566 5.093 4.527 -0.001 0.000 0.364 167 F C 1.298 177.303 175.800 0.343 0.000 1.117 167 F CA -0.543 57.612 58.000 0.259 0.000 1.071 167 F CB 1.295 40.407 39.000 0.188 0.000 1.188 167 F HN 0.799 nan 8.300 nan 0.000 0.464 168 G N 1.594 110.685 108.800 0.485 0.000 2.176 168 G HA2 0.116 4.076 3.960 -0.001 0.000 0.232 168 G HA3 0.116 4.076 3.960 -0.001 0.000 0.232 168 G C 0.203 175.258 174.900 0.259 0.000 0.986 168 G CA -0.236 45.092 45.100 0.380 0.000 0.643 168 G HN 1.332 nan 8.290 nan 0.000 0.522 169 G N -0.773 108.153 108.800 0.211 0.000 2.494 169 G HA2 0.729 4.689 3.960 -0.001 0.000 0.308 169 G HA3 0.729 4.689 3.960 -0.001 0.000 0.308 169 G C -1.076 173.913 174.900 0.148 0.000 1.263 169 G CA -0.029 45.164 45.100 0.155 0.000 0.840 169 G HN 1.446 nan 8.290 nan 0.000 0.479 170 I N -2.039 118.627 120.570 0.160 0.000 2.865 170 I HA 0.751 4.921 4.170 -0.001 0.000 0.302 170 I C -2.123 174.102 176.117 0.180 0.000 1.140 170 I CA -0.857 60.579 61.300 0.227 0.000 1.021 170 I CB 2.759 40.929 38.000 0.284 0.000 1.233 170 I HN 0.356 nan 8.210 nan 0.000 0.427 171 D N 3.825 124.343 120.400 0.197 0.000 2.427 171 D HA 0.250 4.890 4.640 -0.001 0.000 0.226 171 D C 0.586 176.825 176.300 -0.103 0.000 1.076 171 D CA -0.142 53.880 54.000 0.036 0.000 0.849 171 D CB 1.531 42.345 40.800 0.023 0.000 1.052 171 D HN 0.627 nan 8.370 nan 0.000 0.515 172 E N 1.020 121.127 120.200 -0.154 0.000 2.204 172 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 172 E C 1.374 177.613 176.600 -0.602 0.000 0.989 172 E CA 0.655 56.798 56.400 -0.428 0.000 0.824 172 E CB 0.193 29.732 29.700 -0.269 0.000 0.756 172 E HN 0.453 nan 8.360 nan 0.000 0.477 173 S N 0.203 115.676 115.700 -0.379 0.000 2.720 173 S HA 0.044 4.513 4.470 -0.001 0.000 0.222 173 S C 1.282 175.637 174.600 -0.408 0.000 0.958 173 S CA 0.292 58.282 58.200 -0.349 0.000 0.943 173 S CB 0.193 63.252 63.200 -0.235 0.000 0.779 173 S HN -0.018 nan 8.310 nan 0.000 0.526 174 K N 0.475 120.570 120.400 -0.508 0.000 2.438 174 K HA 0.342 4.662 4.320 -0.001 0.000 0.206 174 K C -0.292 176.111 176.600 -0.328 0.000 1.081 174 K CA -0.020 55.963 56.287 -0.506 0.000 1.053 174 K CB 0.551 32.764 32.500 -0.478 0.000 0.908 174 K HN 0.650 nan 8.250 nan 0.000 0.556 175 F N -0.033 119.670 119.950 -0.412 0.000 2.662 175 F HA 0.599 5.125 4.527 -0.001 0.000 0.312 175 F C -1.277 174.416 175.800 -0.178 0.000 1.113 175 F CA -1.440 56.403 58.000 -0.262 0.000 0.951 175 F CB 1.042 39.852 39.000 -0.317 0.000 1.344 175 F HN -0.225 nan 8.300 nan 0.000 0.462 176 K N 0.907 121.359 120.400 0.087 0.000 2.444 176 K HA 0.870 5.189 4.320 -0.001 0.000 0.252 176 K C 0.056 176.735 176.600 0.131 0.000 0.993 176 K CA -0.679 55.597 56.287 -0.018 0.000 0.847 176 K CB 1.715 34.189 32.500 -0.044 0.000 1.340 176 K HN 1.762 nan 8.250 nan 0.000 0.446 177 G N 0.984 109.827 108.800 0.073 0.000 2.692 177 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.248 177 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.248 177 G C -1.120 173.885 174.900 0.175 0.000 1.340 177 G CA 0.057 45.220 45.100 0.105 0.000 0.896 177 G HN 0.763 nan 8.290 nan 0.000 0.570 178 D N -0.151 120.320 120.400 0.118 0.000 2.312 178 D HA 0.521 5.161 4.640 -0.001 0.000 0.248 178 D C 0.986 177.283 176.300 -0.004 0.000 1.086 178 D CA -0.117 53.934 54.000 0.084 0.000 0.948 178 D CB 0.912 41.741 40.800 0.049 0.000 1.162 178 D HN 0.447 nan 8.370 nan 0.000 0.446 179 I N 0.793 121.289 120.570 -0.123 0.000 2.440 179 I HA 0.137 4.306 4.170 -0.001 0.000 0.294 179 I C 0.372 176.210 176.117 -0.465 0.000 0.995 179 I CA -0.026 61.033 61.300 -0.402 0.000 1.306 179 I CB 1.276 38.910 38.000 -0.609 0.000 1.407 179 I HN 0.007 nan 8.210 nan 0.000 0.501 180 T N 4.850 119.092 114.554 -0.520 0.000 2.815 180 T HA 0.318 4.667 4.350 -0.001 0.000 0.289 180 T C -0.883 173.514 174.700 -0.505 0.000 1.000 180 T CA -0.403 61.435 62.100 -0.436 0.000 0.958 180 T CB 0.486 69.226 68.868 -0.214 0.000 0.944 180 T HN 0.321 nan 8.240 nan 0.000 0.442 181 W N 3.667 124.875 121.300 -0.153 0.000 2.316 181 W HA 0.521 5.180 4.660 -0.001 0.000 0.311 181 W C -0.565 175.911 176.519 -0.072 0.000 1.217 181 W CA -1.056 56.226 57.345 -0.104 0.000 1.199 181 W CB 0.645 30.068 29.460 -0.061 0.000 1.202 181 W HN 0.173 nan 8.180 nan 0.000 0.528 182 L N 6.851 128.181 121.223 0.179 0.000 2.294 182 L HA 0.410 4.750 4.340 -0.001 0.000 0.283 182 L C -2.034 174.928 176.870 0.154 0.000 1.015 182 L CA -3.126 51.797 54.840 0.138 0.000 0.831 182 L CB 0.587 42.657 42.059 0.017 0.000 1.217 182 L HN 0.140 nan 8.230 nan 0.000 0.420 183 P HA 0.138 nan 4.420 nan 0.000 0.276 183 P C -0.109 177.244 177.300 0.088 0.000 1.230 183 P CA -0.362 62.808 63.100 0.117 0.000 0.776 183 P CB 1.080 32.837 31.700 0.095 0.000 0.888 184 V N 4.886 124.856 119.914 0.092 0.000 2.557 184 V HA -0.045 4.074 4.120 -0.001 0.000 0.301 184 V C 2.225 178.308 176.094 -0.019 0.000 1.026 184 V CA 0.617 62.941 62.300 0.040 0.000 1.137 184 V CB -0.211 31.623 31.823 0.017 0.000 0.917 184 V HN 0.626 nan 8.190 nan 0.000 0.484 185 R N 3.444 123.927 120.500 -0.029 0.000 2.066 185 R HA 0.131 4.471 4.340 -0.001 0.000 0.224 185 R C 1.148 177.404 176.300 -0.073 0.000 1.122 185 R CA 0.806 56.889 56.100 -0.027 0.000 0.974 185 R CB 0.258 30.554 30.300 -0.006 0.000 0.871 185 R HN 0.680 nan 8.270 nan 0.000 0.435 186 R N 0.177 120.607 120.500 -0.117 0.000 2.744 186 R HA 0.241 4.580 4.340 -0.001 0.000 0.279 186 R C -1.257 174.831 176.300 -0.353 0.000 0.977 186 R CA -0.645 55.350 56.100 -0.174 0.000 0.906 186 R CB 1.609 31.838 30.300 -0.119 0.000 1.197 186 R HN -0.104 nan 8.270 nan 0.000 0.463 187 K N 2.397 122.505 120.400 -0.486 0.000 2.150 187 K HA 0.299 4.619 4.320 -0.001 0.000 0.261 187 K C -0.280 175.909 176.600 -0.685 0.000 1.127 187 K CA 0.065 55.776 56.287 -0.959 0.000 0.989 187 K CB 1.294 33.295 32.500 -0.831 0.000 1.475 187 K HN 0.634 nan 8.250 nan 0.000 0.391 188 A N 2.354 124.840 122.820 -0.556 0.000 1.621 188 A HA 0.189 4.508 4.320 -0.001 0.000 0.212 188 A C -0.482 176.916 177.584 -0.310 0.000 1.760 188 A CA -0.046 51.752 52.037 -0.398 0.000 1.251 188 A CB 0.106 18.798 19.000 -0.514 0.000 1.168 188 A HN 0.377 nan 8.150 nan 0.000 0.463 189 Y N -1.944 118.296 120.300 -0.099 0.000 2.618 189 Y HA 0.522 5.071 4.550 -0.001 0.000 0.326 189 Y C -0.557 175.335 175.900 -0.014 0.000 1.168 189 Y CA -1.092 57.013 58.100 0.008 0.000 1.269 189 Y CB 0.457 38.902 38.460 -0.025 0.000 1.388 189 Y HN 0.348 nan 8.280 nan 0.000 0.528 190 W N 1.814 123.309 121.300 0.325 0.000 1.912 190 W HA 0.302 4.962 4.660 -0.001 0.000 0.399 190 W C -0.094 176.456 176.519 0.051 0.000 0.800 190 W CA -0.386 57.113 57.345 0.256 0.000 1.593 190 W CB 0.104 29.754 29.460 0.318 0.000 1.769 190 W HN 0.320 nan 8.180 nan 0.000 0.281 191 E N 2.618 122.897 120.200 0.131 0.000 2.152 191 E HA 0.301 4.651 4.350 -0.001 0.000 0.285 191 E C -0.292 176.281 176.600 -0.046 0.000 1.043 191 E CA -0.432 55.972 56.400 0.007 0.000 0.839 191 E CB 0.901 30.615 29.700 0.023 0.000 1.069 191 E HN 0.236 nan 8.360 nan 0.000 0.399 192 V N 1.804 121.635 119.914 -0.138 0.000 2.850 192 V HA 0.505 4.624 4.120 -0.001 0.000 0.315 192 V C -0.507 175.563 176.094 -0.040 0.000 1.064 192 V CA -1.007 61.212 62.300 -0.135 0.000 0.979 192 V CB 1.560 33.230 31.823 -0.256 0.000 1.039 192 V HN 0.590 nan 8.190 nan 0.000 0.452 193 K N 3.000 123.446 120.400 0.077 0.000 2.339 193 K HA 0.333 4.652 4.320 -0.001 0.000 0.286 193 K C -0.971 175.839 176.600 0.351 0.000 1.050 193 K CA -0.214 56.180 56.287 0.178 0.000 0.956 193 K CB 0.735 33.336 32.500 0.169 0.000 0.990 193 K HN 0.659 nan 8.250 nan 0.000 0.475 194 F N 4.192 124.256 119.950 0.191 0.000 2.384 194 F HA 0.132 4.659 4.527 -0.001 0.000 0.359 194 F C 0.581 176.505 175.800 0.208 0.000 1.143 194 F CA -0.996 57.180 58.000 0.293 0.000 1.216 194 F CB -0.017 39.148 39.000 0.275 0.000 1.512 194 F HN 0.587 nan 8.300 nan 0.000 0.573 195 E N 2.604 122.922 120.200 0.196 0.000 2.442 195 E HA 0.255 4.605 4.350 -0.001 0.000 0.195 195 E C 0.806 177.291 176.600 -0.192 0.000 1.030 195 E CA 0.271 56.673 56.400 0.004 0.000 0.869 195 E CB 0.358 30.121 29.700 0.105 0.000 0.857 195 E HN 0.649 nan 8.360 nan 0.000 0.505 196 G N 1.121 109.700 108.800 -0.368 0.000 2.498 196 G HA2 0.427 4.387 3.960 -0.001 0.000 0.301 196 G HA3 0.427 4.387 3.960 -0.001 0.000 0.301 196 G C -1.964 172.552 174.900 -0.639 0.000 1.577 196 G CA -0.801 43.945 45.100 -0.590 0.000 0.868 196 G HN 0.055 nan 8.290 nan 0.000 0.599 197 I N 1.286 121.348 120.570 -0.846 0.000 2.499 197 I HA 0.850 5.019 4.170 -0.001 0.000 0.288 197 I C 0.082 175.834 176.117 -0.608 0.000 1.048 197 I CA -0.267 60.684 61.300 -0.580 0.000 1.062 197 I CB 1.977 39.761 38.000 -0.359 0.000 1.238 197 I HN 0.959 nan 8.210 nan 0.000 0.426 198 G N 6.575 115.159 108.800 -0.360 0.000 2.704 198 G HA2 0.683 4.643 3.960 -0.001 0.000 0.293 198 G HA3 0.683 4.643 3.960 -0.001 0.000 0.293 198 G C -2.348 172.503 174.900 -0.081 0.000 1.421 198 G CA -0.668 44.348 45.100 -0.141 0.000 0.870 198 G HN 0.774 nan 8.290 nan 0.000 0.492 199 L N 1.243 122.433 121.223 -0.055 0.000 2.639 199 L HA 0.632 4.972 4.340 -0.001 0.000 0.264 199 L C 0.621 177.480 176.870 -0.019 0.000 0.948 199 L CA 1.169 55.976 54.840 -0.055 0.000 0.912 199 L CB 1.277 43.246 42.059 -0.149 0.000 1.294 199 L HN 2.168 nan 8.230 nan 0.000 0.412 200 G N 3.732 112.538 108.800 0.009 0.000 2.527 200 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.262 200 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.262 200 G C 0.229 175.133 174.900 0.007 0.000 1.153 200 G CA 0.447 45.552 45.100 0.008 0.000 0.954 200 G HN 0.644 nan 8.290 nan 0.000 0.552 201 D N 2.238 122.638 120.400 0.001 0.000 2.349 201 D HA 0.247 4.886 4.640 -0.001 0.000 0.215 201 D C 0.819 177.122 176.300 0.005 0.000 1.016 201 D CA 0.819 54.820 54.000 0.000 0.000 0.870 201 D CB 0.259 41.056 40.800 -0.005 0.000 0.917 201 D HN 0.549 nan 8.370 nan 0.000 0.524 202 E N 0.030 120.232 120.200 0.003 0.000 2.165 202 E HA 0.246 4.595 4.350 -0.001 0.000 0.266 202 E C -1.221 175.398 176.600 0.032 0.000 0.889 202 E CA -0.728 55.672 56.400 0.000 0.000 0.756 202 E CB 2.075 31.753 29.700 -0.036 0.000 1.131 202 E HN 0.005 nan 8.360 nan 0.000 0.411 203 Y N 1.984 122.231 120.300 -0.090 0.000 2.326 203 Y HA 0.501 5.050 4.550 -0.001 0.000 0.331 203 Y C -0.929 174.897 175.900 -0.122 0.000 0.962 203 Y CA -0.873 57.162 58.100 -0.107 0.000 1.167 203 Y CB 1.100 39.503 38.460 -0.095 0.000 1.148 203 Y HN 0.606 nan 8.280 nan 0.000 0.463 204 A N 5.991 128.504 122.820 -0.512 0.000 2.310 204 A HA 0.335 4.654 4.320 -0.001 0.000 0.300 204 A C -0.376 176.863 177.584 -0.574 0.000 1.269 204 A CA -0.592 51.178 52.037 -0.444 0.000 0.909 204 A CB -0.037 18.736 19.000 -0.378 0.000 1.144 204 A HN 0.843 nan 8.150 nan 0.000 0.540 205 E N 2.272 122.289 120.200 -0.305 0.000 2.223 205 E HA 0.410 4.760 4.350 -0.001 0.000 0.282 205 E C -0.840 175.589 176.600 -0.284 0.000 1.046 205 E CA 0.129 56.402 56.400 -0.211 0.000 0.857 205 E CB 0.781 30.458 29.700 -0.039 0.000 1.055 205 E HN 0.607 nan 8.360 nan 0.000 0.409 206 L N 2.431 123.447 121.223 -0.346 0.000 2.323 206 L HA 0.498 4.837 4.340 -0.001 0.000 0.265 206 L C 0.059 176.831 176.870 -0.162 0.000 1.012 206 L CA -0.906 53.666 54.840 -0.446 0.000 0.820 206 L CB 1.781 43.297 42.059 -0.906 0.000 1.334 206 L HN 0.369 nan 8.230 nan 0.000 0.427 207 E N 0.363 120.568 120.200 0.009 0.000 2.248 207 E HA 0.312 4.662 4.350 -0.001 0.000 0.267 207 E C -0.662 176.080 176.600 0.238 0.000 0.877 207 E CA -0.506 55.954 56.400 0.100 0.000 0.759 207 E CB 2.008 31.748 29.700 0.067 0.000 1.182 207 E HN 0.639 nan 8.360 nan 0.000 0.418 208 S N 1.227 117.018 115.700 0.152 0.000 3.631 208 S HA -0.196 4.273 4.470 -0.001 0.000 0.366 208 S C -0.406 174.234 174.600 0.066 0.000 0.993 208 S CA 0.878 59.139 58.200 0.101 0.000 1.167 208 S CB -1.374 61.851 63.200 0.042 0.000 0.909 208 S HN 0.461 nan 8.310 nan 0.000 0.478 209 H N -0.474 118.634 119.070 0.063 0.000 2.621 209 H HA 0.748 5.304 4.556 -0.001 0.000 0.360 209 H C 0.687 176.124 175.328 0.181 0.000 1.163 209 H CA 0.542 56.664 56.048 0.123 0.000 1.194 209 H CB 1.588 31.401 29.762 0.086 0.000 1.649 209 H HN 0.352 nan 8.280 nan 0.000 0.532 213 A N 3.618 126.232 122.820 -0.344 0.000 2.391 213 A HA 0.578 4.897 4.320 -0.001 0.000 0.316 213 A C 0.190 177.625 177.584 -0.249 0.000 1.381 213 A CA -0.332 51.537 52.037 -0.280 0.000 0.998 213 A CB -0.409 18.323 19.000 -0.446 0.000 1.147 213 A HN 0.805 nan 8.150 nan 0.000 0.545 214 I N 2.902 123.359 120.570 -0.187 0.000 2.483 214 I HA 0.103 4.273 4.170 -0.001 0.000 0.291 214 I C -0.146 175.962 176.117 -0.016 0.000 1.112 214 I CA 0.378 61.566 61.300 -0.186 0.000 1.350 214 I CB -0.179 37.678 38.000 -0.238 0.000 1.419 214 I HN 0.482 nan 8.210 nan 0.000 0.523 215 D N 4.751 125.094 120.400 -0.095 0.000 2.481 215 D HA 0.218 4.858 4.640 -0.001 0.000 0.246 215 D C 1.107 177.317 176.300 -0.149 0.000 1.109 215 D CA -0.340 53.609 54.000 -0.084 0.000 0.845 215 D CB 1.715 42.468 40.800 -0.078 0.000 1.160 215 D HN 0.599 nan 8.370 nan 0.000 0.534 216 T N -0.198 114.194 114.554 -0.271 0.000 3.067 216 T HA 0.114 4.464 4.350 -0.001 0.000 0.261 216 T C 1.488 176.065 174.700 -0.204 0.000 1.110 216 T CA 0.423 62.298 62.100 -0.376 0.000 1.113 216 T CB 0.200 68.584 68.868 -0.807 0.000 0.917 216 T HN 0.321 nan 8.240 nan 0.000 0.499 217 G N 0.791 109.509 108.800 -0.137 0.000 3.337 217 G HA2 0.330 4.289 3.960 -0.001 0.000 0.246 217 G HA3 0.330 4.289 3.960 -0.001 0.000 0.246 217 G C 0.028 174.909 174.900 -0.032 0.000 1.131 217 G CA -0.329 44.722 45.100 -0.082 0.000 0.773 217 G HN 0.481 nan 8.290 nan 0.000 0.544 218 T N 0.331 114.877 114.554 -0.013 0.000 2.786 218 T HA 0.327 4.677 4.350 -0.001 0.000 0.283 218 T C 1.222 175.953 174.700 0.052 0.000 0.992 218 T CA -0.412 61.701 62.100 0.023 0.000 0.954 218 T CB 1.862 70.740 68.868 0.016 0.000 0.934 218 T HN 0.014 nan 8.240 nan 0.000 0.440 219 S N 2.648 118.396 115.700 0.079 0.000 2.383 219 S HA 0.049 4.518 4.470 -0.001 0.000 0.227 219 S C 1.017 175.680 174.600 0.104 0.000 1.026 219 S CA 0.884 59.150 58.200 0.110 0.000 0.981 219 S CB -0.201 63.063 63.200 0.107 0.000 0.818 219 S HN 0.508 nan 8.310 nan 0.000 0.472 220 L N -0.463 120.813 121.223 0.088 0.000 2.755 220 L HA 0.612 4.951 4.340 -0.001 0.000 0.243 220 L C -0.540 176.383 176.870 0.088 0.000 1.579 220 L CA -0.992 53.906 54.840 0.096 0.000 1.669 220 L CB 0.330 42.443 42.059 0.090 0.000 2.294 220 L HN 0.037 nan 8.230 nan 0.000 0.588 221 I N -0.072 120.556 120.570 0.098 0.000 2.498 221 I HA 0.371 4.541 4.170 -0.001 0.000 0.290 221 I C -0.589 175.573 176.117 0.075 0.000 1.032 221 I CA -0.369 60.987 61.300 0.093 0.000 1.073 221 I CB 2.036 40.138 38.000 0.171 0.000 1.251 221 I HN 0.539 nan 8.210 nan 0.000 0.426 222 T N 4.626 119.218 114.554 0.062 0.000 2.885 222 T HA 0.872 5.222 4.350 -0.001 0.000 0.285 222 T C -0.741 174.011 174.700 0.086 0.000 1.019 222 T CA -0.696 61.445 62.100 0.068 0.000 1.010 222 T CB 1.735 70.660 68.868 0.094 0.000 1.022 222 T HN 0.421 nan 8.240 nan 0.000 0.466 223 L N 1.655 122.925 121.223 0.079 0.000 2.393 223 L HA 0.570 4.910 4.340 -0.001 0.000 0.260 223 L C -2.656 174.275 176.870 0.102 0.000 1.002 223 L CA -2.978 51.940 54.840 0.131 0.000 0.818 223 L CB 2.530 44.677 42.059 0.147 0.000 1.369 223 L HN 0.428 nan 8.230 nan 0.000 0.412 224 P HA -0.094 nan 4.420 nan 0.000 0.263 224 P C 0.614 177.944 177.300 0.050 0.000 1.168 224 P CA 0.340 63.501 63.100 0.101 0.000 0.759 224 P CB 0.634 32.438 31.700 0.172 0.000 0.782 225 S N 3.177 118.886 115.700 0.015 0.000 2.393 225 S HA -0.267 4.202 4.470 -0.001 0.000 0.235 225 S C 2.178 176.779 174.600 0.002 0.000 1.061 225 S CA 1.935 60.136 58.200 0.003 0.000 1.129 225 S CB -1.952 61.248 63.200 0.001 0.000 1.011 225 S HN 0.550 nan 8.310 nan 0.000 0.436 226 G N 1.499 110.305 108.800 0.009 0.000 2.422 226 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.218 226 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.218 226 G C 1.546 176.430 174.900 -0.026 0.000 1.146 226 G CA 0.866 45.964 45.100 -0.004 0.000 0.769 226 G HN 0.508 nan 8.290 nan 0.000 0.547 227 L N 0.461 121.671 121.223 -0.021 0.000 2.042 227 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 227 L C 3.358 180.184 176.870 -0.073 0.000 1.076 227 L CA 1.280 56.090 54.840 -0.051 0.000 0.749 227 L CB -0.371 41.680 42.059 -0.013 0.000 0.893 227 L HN 0.360 nan 8.230 nan 0.000 0.432 228 A N -0.517 122.262 122.820 -0.067 0.000 1.898 228 A HA -0.166 4.153 4.320 -0.001 0.000 0.214 228 A C 2.109 179.586 177.584 -0.179 0.000 1.183 228 A CA 1.078 53.039 52.037 -0.128 0.000 0.622 228 A CB -0.331 18.591 19.000 -0.130 0.000 0.824 228 A HN 0.370 nan 8.150 nan 0.000 0.444 229 E N -0.802 119.330 120.200 -0.112 0.000 2.153 229 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 229 E C 1.972 178.542 176.600 -0.050 0.000 0.988 229 E CA 1.215 57.581 56.400 -0.057 0.000 0.811 229 E CB -0.203 29.506 29.700 0.015 0.000 0.746 229 E HN 0.704 nan 8.360 nan 0.000 0.466 230 M N 0.347 119.906 119.600 -0.068 0.000 2.091 230 M HA -0.212 4.268 4.480 -0.001 0.000 0.259 230 M C 2.101 178.345 176.300 -0.093 0.000 1.076 230 M CA 1.593 56.850 55.300 -0.072 0.000 1.111 230 M CB -0.150 32.402 32.600 -0.081 0.000 1.291 230 M HN 0.074 nan 8.290 nan 0.000 0.417 231 I N 1.391 121.881 120.570 -0.134 0.000 2.113 231 I HA -0.406 3.764 4.170 -0.001 0.000 0.242 231 I C 1.930 177.955 176.117 -0.154 0.000 1.057 231 I CA 2.218 63.414 61.300 -0.173 0.000 1.314 231 I CB -0.794 37.067 38.000 -0.231 0.000 1.022 231 I HN 0.478 nan 8.210 nan 0.000 0.408 232 N N -0.342 118.268 118.700 -0.150 0.000 2.244 232 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 232 N C 1.854 177.362 175.510 -0.003 0.000 1.016 232 N CA 0.893 53.884 53.050 -0.098 0.000 0.866 232 N CB -0.165 38.190 38.487 -0.220 0.000 0.980 232 N HN 0.415 nan 8.380 nan 0.000 0.430 233 A N 1.364 124.181 122.820 -0.004 0.000 1.898 233 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 233 A C 1.979 179.565 177.584 0.003 0.000 1.181 233 A CA 1.063 53.114 52.037 0.023 0.000 0.620 233 A CB -0.302 18.704 19.000 0.012 0.000 0.819 233 A HN 0.199 nan 8.150 nan 0.000 0.442 234 E N -0.140 120.047 120.200 -0.022 0.000 2.160 234 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 234 E C 1.628 178.216 176.600 -0.020 0.000 0.991 234 E CA 1.480 57.862 56.400 -0.030 0.000 0.810 234 E CB -0.206 29.460 29.700 -0.056 0.000 0.742 234 E HN 0.869 nan 8.360 nan 0.000 0.466 235 I N -3.844 116.715 120.570 -0.018 0.000 3.928 235 I HA 0.304 4.473 4.170 -0.001 0.000 0.335 235 I C 0.909 177.048 176.117 0.036 0.000 1.325 235 I CA 0.697 62.011 61.300 0.024 0.000 1.107 235 I CB 0.251 38.290 38.000 0.066 0.000 1.014 235 I HN 0.072 nan 8.210 nan 0.000 0.400 236 G N 2.065 110.882 108.800 0.027 0.000 2.147 236 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 236 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 236 G C 0.287 175.214 174.900 0.044 0.000 1.005 236 G CA 0.123 45.241 45.100 0.030 0.000 0.713 236 G HN 0.957 nan 8.290 nan 0.000 0.515 237 A N -0.497 122.370 122.820 0.079 0.000 2.309 237 A HA 0.815 5.135 4.320 -0.001 0.000 0.298 237 A C 0.214 177.901 177.584 0.172 0.000 1.165 237 A CA -0.010 52.100 52.037 0.122 0.000 0.821 237 A CB 0.842 19.944 19.000 0.170 0.000 1.102 237 A HN 0.355 nan 8.150 nan 0.000 0.500 238 K N 1.078 121.515 120.400 0.061 0.000 2.316 238 K HA 0.354 4.674 4.320 -0.001 0.000 0.251 238 K C -0.467 175.990 176.600 -0.238 0.000 0.934 238 K CA -0.566 55.697 56.287 -0.041 0.000 0.802 238 K CB 1.966 34.433 32.500 -0.054 0.000 1.171 238 K HN 0.630 nan 8.250 nan 0.000 0.426 239 K N 1.761 121.844 120.400 -0.528 0.000 2.250 239 K HA 0.065 4.385 4.320 -0.001 0.000 0.277 239 K C 0.204 176.649 176.600 -0.257 0.000 1.091 239 K CA -0.035 55.884 56.287 -0.614 0.000 1.046 239 K CB -0.152 31.933 32.500 -0.691 0.000 0.982 239 K HN 0.784 nan 8.250 nan 0.000 0.429 240 G N 3.550 112.236 108.800 -0.191 0.000 2.531 240 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.253 240 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.253 240 G C 0.712 175.608 174.900 -0.007 0.000 1.439 240 G CA -0.025 44.988 45.100 -0.144 0.000 1.056 240 G HN 1.010 nan 8.290 nan 0.000 0.555 241 W N -0.724 120.552 121.300 -0.039 0.000 2.437 241 W HA -0.348 4.311 4.660 -0.001 0.000 0.352 241 W C 1.169 177.668 176.519 -0.032 0.000 1.574 241 W CA 2.118 59.446 57.345 -0.028 0.000 1.476 241 W CB -1.413 28.035 29.460 -0.020 0.000 0.957 241 W HN 0.357 nan 8.180 nan 0.000 0.491 242 T N 1.212 115.943 114.554 0.295 0.000 3.129 242 T HA 0.322 4.672 4.350 -0.001 0.000 0.251 242 T C 1.347 176.095 174.700 0.081 0.000 1.117 242 T CA 1.283 63.489 62.100 0.176 0.000 1.034 242 T CB -0.615 68.375 68.868 0.204 0.000 0.968 242 T HN 0.949 nan 8.240 nan 0.000 0.526 243 G N 2.080 110.897 108.800 0.029 0.000 2.157 243 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.248 243 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.248 243 G C -0.045 174.854 174.900 -0.001 0.000 0.979 243 G CA 0.315 45.410 45.100 -0.009 0.000 0.650 243 G HN 0.692 nan 8.290 nan 0.000 0.529 244 Q N -0.574 119.229 119.800 0.004 0.000 2.306 244 Q HA 0.703 5.042 4.340 -0.001 0.000 0.265 244 Q C -0.880 175.151 176.000 0.051 0.000 1.022 244 Q CA -1.287 54.556 55.803 0.065 0.000 0.853 244 Q CB 1.236 30.026 28.738 0.085 0.000 1.327 244 Q HN 0.231 nan 8.270 nan 0.000 0.449 245 Y N 1.696 121.996 120.300 -0.000 0.000 2.393 245 Y HA 0.250 4.800 4.550 -0.001 0.000 0.338 245 Y C 0.241 176.126 175.900 -0.026 0.000 1.029 245 Y CA -0.037 58.056 58.100 -0.011 0.000 1.239 245 Y CB 1.292 39.752 38.460 -0.000 0.000 1.170 245 Y HN 0.638 nan 8.280 nan 0.000 0.515 246 T N 3.591 118.176 114.554 0.052 0.000 2.823 246 T HA 0.832 5.181 4.350 -0.001 0.000 0.279 246 T C -0.667 174.021 174.700 -0.019 0.000 0.998 246 T CA -0.860 61.226 62.100 -0.024 0.000 0.994 246 T CB 1.032 69.816 68.868 -0.140 0.000 0.960 246 T HN 0.573 nan 8.240 nan 0.000 0.448 247 L N -0.669 120.537 121.223 -0.027 0.000 2.415 247 L HA 0.820 5.160 4.340 -0.001 0.000 0.256 247 L C -0.973 175.870 176.870 -0.045 0.000 1.010 247 L CA -1.328 53.498 54.840 -0.023 0.000 0.826 247 L CB 1.616 43.680 42.059 0.008 0.000 1.405 247 L HN 0.545 nan 8.230 nan 0.000 0.410 248 D N 0.382 120.759 120.400 -0.039 0.000 2.371 248 D HA 0.156 4.796 4.640 -0.001 0.000 0.256 248 D C 0.767 177.043 176.300 -0.040 0.000 1.193 248 D CA -0.128 53.847 54.000 -0.041 0.000 0.881 248 D CB 1.389 42.170 40.800 -0.032 0.000 1.143 248 D HN 0.695 nan 8.370 nan 0.000 0.473 249 c N 3.306 121.884 118.600 -0.038 0.000 2.409 249 c HA -0.112 4.457 4.570 -0.001 0.000 0.288 249 c C 1.571 175.644 174.090 -0.028 0.000 1.395 249 c CA 0.666 56.975 56.329 -0.035 0.000 1.792 249 c CB -1.762 40.743 42.510 -0.009 0.000 1.847 249 c HN 0.713 nan 8.230 nan 0.000 0.534 250 N N 0.343 119.032 118.700 -0.019 0.000 2.336 250 N HA -0.041 4.699 4.740 -0.001 0.000 0.189 250 N C 1.314 176.815 175.510 -0.016 0.000 1.113 250 N CA 0.965 54.011 53.050 -0.007 0.000 0.858 250 N CB -0.230 38.261 38.487 0.006 0.000 0.970 250 N HN 0.644 nan 8.380 nan 0.000 0.471 251 T N -1.899 112.634 114.554 -0.035 0.000 3.081 251 T HA 0.132 4.482 4.350 -0.001 0.000 0.255 251 T C 1.675 176.330 174.700 -0.076 0.000 1.113 251 T CA -0.004 62.074 62.100 -0.037 0.000 1.082 251 T CB 0.035 68.888 68.868 -0.025 0.000 0.939 251 T HN 0.050 nan 8.240 nan 0.000 0.506 252 R N 1.609 122.018 120.500 -0.151 0.000 2.117 252 R HA -0.091 4.248 4.340 -0.001 0.000 0.243 252 R C 1.572 177.746 176.300 -0.210 0.000 1.143 252 R CA 1.711 57.618 56.100 -0.320 0.000 0.968 252 R CB -0.417 29.448 30.300 -0.725 0.000 0.863 252 R HN 0.362 nan 8.270 nan 0.000 0.444 253 D N -0.071 120.299 120.400 -0.049 0.000 2.378 253 D HA -0.041 4.598 4.640 -0.001 0.000 0.227 253 D C 0.063 176.372 176.300 0.015 0.000 1.012 253 D CA 0.881 54.904 54.000 0.038 0.000 0.905 253 D CB -0.059 40.788 40.800 0.079 0.000 0.895 253 D HN 0.361 nan 8.370 nan 0.000 0.532 254 N N -0.352 118.341 118.700 -0.011 0.000 2.433 254 N HA 0.211 4.950 4.740 -0.001 0.000 0.270 254 N C -0.625 174.889 175.510 0.007 0.000 1.354 254 N CA -0.123 52.929 53.050 0.004 0.000 0.889 254 N CB 1.109 39.599 38.487 0.005 0.000 1.285 254 N HN -0.074 nan 8.380 nan 0.000 0.503 255 L N 0.731 121.953 121.223 -0.002 0.000 2.333 255 L HA 0.686 5.026 4.340 -0.001 0.000 0.269 255 L C -2.105 174.810 176.870 0.075 0.000 1.010 255 L CA -1.888 52.978 54.840 0.043 0.000 0.818 255 L CB 1.281 43.382 42.059 0.071 0.000 1.306 255 L HN -0.046 nan 8.230 nan 0.000 0.430 256 P HA 0.303 nan 4.420 nan 0.000 0.284 256 P C -1.422 176.005 177.300 0.212 0.000 1.292 256 P CA -0.679 62.489 63.100 0.114 0.000 0.800 256 P CB 0.629 32.375 31.700 0.077 0.000 1.188 257 D N -0.369 120.138 120.400 0.178 0.000 2.341 257 D HA 0.260 4.900 4.640 -0.001 0.000 0.245 257 D C -0.295 176.126 176.300 0.201 0.000 1.106 257 D CA 0.006 54.152 54.000 0.242 0.000 0.905 257 D CB 0.172 41.070 40.800 0.163 0.000 1.202 257 D HN 0.137 nan 8.370 nan 0.000 0.426 258 L N 2.390 123.761 121.223 0.246 0.000 2.275 258 L HA 0.444 4.784 4.340 -0.001 0.000 0.288 258 L C -0.941 175.975 176.870 0.077 0.000 1.046 258 L CA -0.149 54.697 54.840 0.009 0.000 0.805 258 L CB 0.544 42.500 42.059 -0.171 0.000 1.193 258 L HN 0.299 nan 8.230 nan 0.000 0.426 259 I N 5.098 125.660 120.570 -0.014 0.000 2.441 259 I HA 0.389 4.559 4.170 -0.001 0.000 0.295 259 I C -0.920 175.205 176.117 0.013 0.000 0.994 259 I CA -0.385 60.978 61.300 0.106 0.000 1.144 259 I CB 1.375 39.448 38.000 0.123 0.000 1.314 259 I HN 0.458 nan 8.210 nan 0.000 0.445 260 F N 3.399 123.383 119.950 0.057 0.000 2.538 260 F HA 0.380 4.906 4.527 -0.001 0.000 0.325 260 F C 0.195 175.925 175.800 -0.116 0.000 1.066 260 F CA -0.835 57.115 58.000 -0.082 0.000 0.946 260 F CB 1.553 40.273 39.000 -0.466 0.000 1.199 260 F HN 0.359 nan 8.300 nan 0.000 0.473 261 N N 1.473 120.268 118.700 0.158 0.000 2.479 261 N HA 0.467 5.207 4.740 -0.001 0.000 0.261 261 N C -1.928 173.797 175.510 0.359 0.000 0.979 261 N CA -0.305 52.865 53.050 0.201 0.000 0.930 261 N CB 0.521 39.142 38.487 0.222 0.000 1.172 261 N HN 0.246 nan 8.380 nan 0.000 0.499 262 F N 2.898 123.152 119.950 0.507 0.000 2.426 262 F HA 0.393 4.919 4.527 -0.001 0.000 0.348 262 F C 1.132 177.158 175.800 0.376 0.000 1.124 262 F CA -1.123 57.104 58.000 0.379 0.000 1.008 262 F CB 1.072 40.196 39.000 0.205 0.000 1.139 262 F HN 0.572 nan 8.300 nan 0.000 0.452 263 N N 1.718 120.690 118.700 0.453 0.000 2.765 263 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 263 N C 1.005 176.680 175.510 0.276 0.000 1.063 263 N CA 1.798 55.059 53.050 0.351 0.000 0.862 263 N CB -0.817 37.922 38.487 0.421 0.000 1.145 263 N HN 1.155 nan 8.380 nan 0.000 0.581 264 G N -3.755 105.174 108.800 0.215 0.000 2.192 264 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.193 264 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.193 264 G C -0.344 174.400 174.900 -0.260 0.000 0.999 264 G CA 0.053 45.123 45.100 -0.050 0.000 0.659 264 G HN 0.357 nan 8.290 nan 0.000 0.503 265 Y N 1.271 121.653 120.300 0.137 0.000 2.468 265 Y HA 0.624 5.174 4.550 -0.001 0.000 0.342 265 Y C 0.378 176.158 175.900 -0.200 0.000 1.021 265 Y CA -1.159 56.912 58.100 -0.050 0.000 1.079 265 Y CB 1.270 39.710 38.460 -0.033 0.000 1.226 265 Y HN 0.023 nan 8.280 nan 0.000 0.460 266 N N 2.290 120.826 118.700 -0.274 0.000 2.473 266 N HA 0.430 5.169 4.740 -0.001 0.000 0.291 266 N C -1.667 173.382 175.510 -0.768 0.000 1.083 266 N CA -0.259 52.624 53.050 -0.279 0.000 0.951 266 N CB 1.355 39.781 38.487 -0.101 0.000 1.164 266 N HN 0.397 nan 8.380 nan 0.000 0.480 267 F N -0.022 119.956 119.950 0.048 0.000 2.579 267 F HA 0.260 4.787 4.527 -0.001 0.000 0.325 267 F C 0.204 176.145 175.800 0.236 0.000 1.162 267 F CA -0.600 57.398 58.000 -0.003 0.000 0.946 267 F CB 1.778 40.657 39.000 -0.201 0.000 1.211 267 F HN 0.109 nan 8.300 nan 0.000 0.447 268 T N 4.908 119.700 114.554 0.397 0.000 2.859 268 T HA 0.769 5.119 4.350 -0.001 0.000 0.281 268 T C -0.446 174.506 174.700 0.419 0.000 1.005 268 T CA -0.501 61.824 62.100 0.375 0.000 1.025 268 T CB 1.358 70.365 68.868 0.231 0.000 0.977 268 T HN 0.538 nan 8.240 nan 0.000 0.458 269 I N -0.611 120.202 120.570 0.405 0.000 2.498 269 I HA 0.858 5.028 4.170 -0.001 0.000 0.290 269 I C 0.369 176.674 176.117 0.314 0.000 1.032 269 I CA -0.963 60.540 61.300 0.338 0.000 1.073 269 I CB 1.606 39.814 38.000 0.347 0.000 1.251 269 I HN 0.669 nan 8.210 nan 0.000 0.426 270 G N 4.631 113.531 108.800 0.168 0.000 2.621 270 G HA2 0.428 4.388 3.960 -0.001 0.000 0.271 270 G HA3 0.428 4.388 3.960 -0.001 0.000 0.271 270 G C -1.890 172.860 174.900 -0.251 0.000 1.236 270 G CA -1.253 43.887 45.100 0.066 0.000 0.958 270 G HN 0.565 nan 8.290 nan 0.000 0.512 271 P HA -0.076 nan 4.420 nan 0.000 0.220 271 P C 0.683 177.510 177.300 -0.788 0.000 1.148 271 P CA 1.033 63.422 63.100 -1.184 0.000 0.803 271 P CB 0.075 31.352 31.700 -0.706 0.000 0.782 272 Y N -0.387 119.735 120.300 -0.298 0.000 2.502 272 Y HA 0.012 4.562 4.550 -0.001 0.000 0.295 272 Y C 1.685 177.517 175.900 -0.113 0.000 1.193 272 Y CA 0.653 58.654 58.100 -0.165 0.000 1.295 272 Y CB -0.387 38.013 38.460 -0.101 0.000 1.059 272 Y HN -0.024 nan 8.280 nan 0.000 0.514 273 D N -1.846 118.537 120.400 -0.028 0.000 2.856 273 D HA -0.074 4.566 4.640 -0.001 0.000 0.283 273 D C 1.414 177.793 176.300 0.131 0.000 1.051 273 D CA 0.689 54.725 54.000 0.060 0.000 0.965 273 D CB -0.410 40.444 40.800 0.090 0.000 1.201 273 D HN 0.425 nan 8.370 nan 0.000 0.474 274 Y N 1.575 121.940 120.300 0.108 0.000 2.490 274 Y HA 0.304 4.854 4.550 -0.001 0.000 0.281 274 Y C 0.553 176.488 175.900 0.057 0.000 1.174 274 Y CA -0.348 57.818 58.100 0.110 0.000 1.295 274 Y CB -0.735 37.799 38.460 0.124 0.000 1.062 274 Y HN -0.213 nan 8.280 nan 0.000 0.522 275 T N -1.412 113.169 114.554 0.046 0.000 2.926 275 T HA 0.679 5.028 4.350 -0.001 0.000 0.289 275 T C -1.313 173.405 174.700 0.030 0.000 1.054 275 T CA -0.828 61.290 62.100 0.030 0.000 1.015 275 T CB 2.208 71.036 68.868 -0.067 0.000 1.167 275 T HN 0.229 nan 8.240 nan 0.000 0.526 276 L N 0.077 121.320 121.223 0.033 0.000 2.434 276 L HA 0.647 4.986 4.340 -0.001 0.000 0.260 276 L C -0.998 175.888 176.870 0.026 0.000 0.983 276 L CA -0.512 54.352 54.840 0.040 0.000 0.820 276 L CB 2.342 44.430 42.059 0.049 0.000 1.361 276 L HN 0.950 nan 8.230 nan 0.000 0.410 277 E N 2.013 122.232 120.200 0.031 0.000 2.151 277 E HA 0.590 4.939 4.350 -0.001 0.000 0.275 277 E C -1.377 175.230 176.600 0.011 0.000 0.936 277 E CA -0.624 55.790 56.400 0.022 0.000 0.777 277 E CB 1.616 31.337 29.700 0.035 0.000 1.108 277 E HN 0.470 nan 8.360 nan 0.000 0.401 278 V N 1.368 121.287 119.914 0.008 0.000 2.385 278 V HA 0.374 4.494 4.120 -0.001 0.000 0.277 278 V C -0.498 175.606 176.094 0.016 0.000 1.012 278 V CA -0.570 61.734 62.300 0.007 0.000 0.832 278 V CB 0.880 32.708 31.823 0.008 0.000 1.028 278 V HN 0.704 nan 8.190 nan 0.000 0.436 279 S N 3.677 119.387 115.700 0.016 0.000 3.697 279 S HA -0.066 4.404 4.470 -0.001 0.000 0.388 279 S C 1.563 176.181 174.600 0.029 0.000 0.941 279 S CA 1.373 59.590 58.200 0.027 0.000 1.247 279 S CB -1.556 61.670 63.200 0.042 0.000 0.904 279 S HN 2.839 nan 8.310 nan 0.000 0.518 280 G N -0.446 108.366 108.800 0.019 0.000 2.225 280 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 280 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 280 G C 0.001 174.899 174.900 -0.004 0.000 0.988 280 G CA 0.321 45.430 45.100 0.015 0.000 0.625 280 G HN 1.910 nan 8.290 nan 0.000 0.527 281 S N -0.694 114.998 115.700 -0.013 0.000 2.454 281 S HA 0.661 5.131 4.470 -0.001 0.000 0.306 281 S C -0.104 174.476 174.600 -0.034 0.000 1.100 281 S CA -0.579 57.592 58.200 -0.048 0.000 1.087 281 S CB 2.246 65.380 63.200 -0.111 0.000 1.019 281 S HN 0.644 nan 8.310 nan 0.000 0.480 282 c N 3.955 122.530 118.600 -0.041 0.000 2.330 282 c HA 0.718 5.287 4.570 -0.001 0.000 0.344 282 c C 0.453 174.532 174.090 -0.019 0.000 1.273 282 c CA -0.758 55.556 56.329 -0.025 0.000 1.879 282 c CB -1.198 41.291 42.510 -0.034 0.000 2.376 282 c HN 0.917 nan 8.230 nan 0.000 0.534 283 I N 0.853 121.428 120.570 0.008 0.000 2.689 283 I HA 0.610 4.780 4.170 -0.001 0.000 0.299 283 I C -0.067 176.091 176.117 0.068 0.000 1.059 283 I CA -0.220 61.102 61.300 0.037 0.000 1.055 283 I CB 1.698 39.722 38.000 0.040 0.000 1.243 283 I HN 0.452 nan 8.210 nan 0.000 0.425 284 S N 2.870 118.629 115.700 0.098 0.000 2.564 284 S HA 0.519 4.988 4.470 -0.001 0.000 0.278 284 S C 0.922 175.584 174.600 0.102 0.000 1.333 284 S CA 0.131 58.400 58.200 0.114 0.000 1.048 284 S CB 1.154 64.402 63.200 0.080 0.000 0.900 284 S HN 0.880 nan 8.310 nan 0.000 0.505 285 A N 4.747 127.647 122.820 0.133 0.000 2.345 285 A HA 0.315 4.634 4.320 -0.001 0.000 0.225 285 A C 0.190 177.831 177.584 0.095 0.000 1.243 285 A CA -0.173 51.938 52.037 0.124 0.000 0.875 285 A CB -0.136 18.967 19.000 0.171 0.000 0.929 285 A HN 0.648 nan 8.150 nan 0.000 0.502 286 I N 1.717 122.309 120.570 0.037 0.000 2.291 286 I HA 0.261 4.430 4.170 -0.001 0.000 0.292 286 I C -0.048 176.001 176.117 -0.114 0.000 1.064 286 I CA 0.182 61.460 61.300 -0.036 0.000 1.269 286 I CB -0.110 37.835 38.000 -0.092 0.000 1.418 286 I HN -0.098 nan 8.210 nan 0.000 0.485 287 T N 8.781 123.305 114.554 -0.049 0.000 2.829 287 T HA 0.476 4.826 4.350 -0.001 0.000 0.280 287 T C -2.548 172.130 174.700 -0.037 0.000 0.999 287 T CA -1.281 60.796 62.100 -0.039 0.000 0.983 287 T CB 2.192 71.077 68.868 0.028 0.000 0.968 287 T HN 0.299 nan 8.240 nan 0.000 0.446 288 P HA 0.527 nan 4.420 nan 0.000 0.292 288 P C -1.019 176.261 177.300 -0.033 0.000 1.287 288 P CA -0.716 62.368 63.100 -0.028 0.000 0.800 288 P CB 0.915 32.615 31.700 0.000 0.000 0.945 289 M N 2.856 122.418 119.600 -0.063 0.000 2.265 289 M HA 0.292 4.772 4.480 -0.001 0.000 0.262 289 M C -1.941 174.196 176.300 -0.272 0.000 1.026 289 M CA -0.073 55.116 55.300 -0.185 0.000 0.987 289 M CB 1.540 34.030 32.600 -0.184 0.000 1.937 289 M HN 0.071 nan 8.290 nan 0.000 0.481 290 D N 4.069 124.276 120.400 -0.322 0.000 2.198 290 D HA 0.383 5.022 4.640 -0.001 0.000 0.245 290 D C -1.152 174.856 176.300 -0.487 0.000 1.079 290 D CA 0.245 54.087 54.000 -0.264 0.000 0.854 290 D CB 1.108 41.834 40.800 -0.123 0.000 1.148 290 D HN 0.402 nan 8.370 nan 0.000 0.456 291 F N 2.876 122.831 119.950 0.007 0.000 2.408 291 F HA 0.276 4.803 4.527 -0.001 0.000 0.344 291 F C -1.487 174.316 175.800 0.004 0.000 1.112 291 F CA -1.996 56.009 58.000 0.007 0.000 1.096 291 F CB 1.058 40.060 39.000 0.004 0.000 1.129 291 F HN 0.023 nan 8.300 nan 0.000 0.486 292 P HA 0.062 nan 4.420 nan 0.000 0.275 292 P C -0.603 176.757 177.300 0.101 0.000 1.228 292 P CA -0.309 62.848 63.100 0.095 0.000 0.786 292 P CB 0.819 32.567 31.700 0.080 0.000 0.927 293 E N 2.907 123.141 120.200 0.057 0.000 2.415 293 E HA 0.019 4.368 4.350 -0.001 0.000 0.262 293 E C -0.949 175.672 176.600 0.035 0.000 1.038 293 E CA -1.033 55.389 56.400 0.037 0.000 0.921 293 E CB 0.332 30.043 29.700 0.018 0.000 0.950 293 E HN 0.384 nan 8.360 nan 0.000 0.438 294 P HA -0.029 nan 4.420 nan 0.000 0.249 294 P C 0.734 178.048 177.300 0.023 0.000 1.229 294 P CA 0.354 63.464 63.100 0.016 0.000 0.788 294 P CB 0.384 32.087 31.700 0.005 0.000 1.072 295 V N 0.715 120.658 119.914 0.049 0.000 2.221 295 V HA -0.028 4.091 4.120 -0.001 0.000 0.242 295 V C 1.904 178.040 176.094 0.070 0.000 1.041 295 V CA 1.845 64.183 62.300 0.063 0.000 0.995 295 V CB -1.735 30.143 31.823 0.092 0.000 0.635 295 V HN 0.203 nan 8.190 nan 0.000 0.448 296 G N 1.593 110.473 108.800 0.135 0.000 2.667 296 G HA2 0.307 4.266 3.960 -0.001 0.000 0.250 296 G HA3 0.307 4.266 3.960 -0.001 0.000 0.250 296 G C -2.500 172.397 174.900 -0.005 0.000 1.212 296 G CA -0.605 44.565 45.100 0.118 0.000 0.874 296 G HN 0.388 nan 8.290 nan 0.000 0.561 297 P HA 0.247 nan 4.420 nan 0.000 0.281 297 P C -0.787 176.482 177.300 -0.052 0.000 1.286 297 P CA -0.089 62.922 63.100 -0.149 0.000 0.772 297 P CB 1.240 32.599 31.700 -0.569 0.000 0.862 298 L N 3.298 124.592 121.223 0.118 0.000 2.385 298 L HA 0.814 5.154 4.340 -0.001 0.000 0.273 298 L C -0.832 176.131 176.870 0.155 0.000 0.990 298 L CA -0.719 54.183 54.840 0.103 0.000 0.821 298 L CB 2.049 44.083 42.059 -0.042 0.000 1.279 298 L HN 0.356 nan 8.230 nan 0.000 0.412 299 A N 5.351 128.225 122.820 0.091 0.000 2.269 299 A HA 0.791 5.110 4.320 -0.001 0.000 0.319 299 A C -0.566 176.947 177.584 -0.119 0.000 1.110 299 A CA -0.634 51.411 52.037 0.014 0.000 0.847 299 A CB 0.720 19.600 19.000 -0.201 0.000 1.161 299 A HN 0.688 nan 8.150 nan 0.000 0.497 300 I N 1.957 122.481 120.570 -0.078 0.000 2.439 300 I HA 0.196 4.365 4.170 -0.001 0.000 0.283 300 I C -0.867 175.165 176.117 -0.142 0.000 1.023 300 I CA -0.353 60.866 61.300 -0.136 0.000 1.100 300 I CB 1.650 39.614 38.000 -0.061 0.000 1.238 300 I HN 0.243 nan 8.210 nan 0.000 0.445 301 V N 6.508 126.270 119.914 -0.254 0.000 2.258 301 V HA 0.295 4.415 4.120 -0.001 0.000 0.258 301 V C 1.111 177.104 176.094 -0.169 0.000 1.121 301 V CA -0.319 61.803 62.300 -0.298 0.000 0.942 301 V CB 0.382 31.829 31.823 -0.627 0.000 1.170 301 V HN 0.885 nan 8.190 nan 0.000 0.487 302 G N 2.302 111.068 108.800 -0.056 0.000 2.516 302 G HA2 0.152 4.111 3.960 -0.001 0.000 0.276 302 G HA3 0.152 4.111 3.960 -0.001 0.000 0.276 302 G C 0.649 175.577 174.900 0.047 0.000 1.390 302 G CA -0.213 44.882 45.100 -0.007 0.000 1.050 302 G HN 0.540 nan 8.290 nan 0.000 0.519 303 D N -0.073 120.352 120.400 0.041 0.000 2.172 303 D HA -0.192 4.448 4.640 -0.001 0.000 0.196 303 D C 2.606 178.955 176.300 0.081 0.000 0.999 303 D CA 1.606 55.627 54.000 0.036 0.000 0.856 303 D CB -0.496 40.386 40.800 0.137 0.000 0.934 303 D HN 0.354 nan 8.370 nan 0.000 0.453 304 A N 0.040 122.938 122.820 0.131 0.000 1.933 304 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 304 A C 2.044 179.728 177.584 0.167 0.000 1.175 304 A CA 1.038 53.166 52.037 0.151 0.000 0.628 304 A CB -0.745 18.360 19.000 0.176 0.000 0.814 304 A HN 0.277 nan 8.150 nan 0.000 0.444 305 F N 0.006 119.978 119.950 0.037 0.000 2.262 305 F HA 0.124 4.651 4.527 -0.001 0.000 0.292 305 F C 1.741 177.570 175.800 0.049 0.000 1.081 305 F CA 1.012 59.032 58.000 0.033 0.000 1.355 305 F CB -0.100 38.814 39.000 -0.144 0.000 1.069 305 F HN 0.090 nan 8.300 nan 0.000 0.506 306 L N 0.283 121.603 121.223 0.161 0.000 2.201 306 L HA -0.114 4.225 4.340 -0.001 0.000 0.212 306 L C 2.303 179.103 176.870 -0.116 0.000 1.105 306 L CA 0.946 55.800 54.840 0.024 0.000 0.775 306 L CB -0.681 41.372 42.059 -0.010 0.000 0.913 306 L HN 0.018 nan 8.230 nan 0.000 0.440 307 R N -0.101 120.320 120.500 -0.133 0.000 2.241 307 R HA -0.101 4.238 4.340 -0.001 0.000 0.224 307 R C 1.762 177.950 176.300 -0.186 0.000 1.101 307 R CA 0.635 56.631 56.100 -0.174 0.000 0.995 307 R CB -0.065 30.184 30.300 -0.086 0.000 0.870 307 R HN 0.179 nan 8.270 nan 0.000 0.463 308 K N -0.637 119.606 120.400 -0.261 0.000 2.334 308 K HA 0.090 4.409 4.320 -0.001 0.000 0.195 308 K C -0.339 175.831 176.600 -0.716 0.000 1.045 308 K CA 0.562 56.583 56.287 -0.443 0.000 1.004 308 K CB 0.480 32.652 32.500 -0.547 0.000 0.837 308 K HN 0.048 nan 8.250 nan 0.000 0.510 309 Y N 0.083 120.256 120.300 -0.212 0.000 2.345 309 Y HA 0.181 4.730 4.550 -0.001 0.000 0.331 309 Y C -0.390 175.499 175.900 -0.018 0.000 0.959 309 Y CA -1.691 56.335 58.100 -0.124 0.000 1.204 309 Y CB 0.730 39.032 38.460 -0.263 0.000 1.135 309 Y HN -0.067 nan 8.280 nan 0.000 0.477 310 Y N 3.740 124.073 120.300 0.055 0.000 2.632 310 Y HA 0.230 4.779 4.550 -0.001 0.000 0.329 310 Y C 0.309 176.175 175.900 -0.056 0.000 1.174 310 Y CA -0.174 57.962 58.100 0.060 0.000 1.469 310 Y CB 0.460 38.970 38.460 0.084 0.000 1.242 310 Y HN 0.581 nan 8.280 nan 0.000 0.540 311 S N 6.463 121.871 115.700 -0.486 0.000 2.501 311 S HA 0.763 5.232 4.470 -0.001 0.000 0.301 311 S C -0.876 173.376 174.600 -0.581 0.000 1.096 311 S CA -0.911 56.996 58.200 -0.487 0.000 1.063 311 S CB 1.650 64.617 63.200 -0.388 0.000 1.042 311 S HN 0.599 nan 8.310 nan 0.000 0.494 312 I N 2.429 122.600 120.570 -0.666 0.000 2.447 312 I HA 0.306 4.476 4.170 -0.001 0.000 0.287 312 I C -1.576 174.075 176.117 -0.777 0.000 1.023 312 I CA -0.755 60.253 61.300 -0.487 0.000 1.083 312 I CB 1.513 39.355 38.000 -0.262 0.000 1.245 312 I HN 0.654 nan 8.210 nan 0.000 0.434 313 Y N 3.929 123.663 120.300 -0.943 0.000 2.491 313 Y HA 0.260 4.810 4.550 -0.001 0.000 0.334 313 Y C 0.190 175.454 175.900 -1.060 0.000 0.969 313 Y CA -0.910 56.262 58.100 -1.546 0.000 1.241 313 Y CB 0.600 37.381 38.460 -2.799 0.000 1.105 313 Y HN 0.417 nan 8.280 nan 0.000 0.503 314 D N 4.694 124.923 120.400 -0.285 0.000 2.500 314 D HA 0.104 4.744 4.640 -0.001 0.000 0.219 314 D C 1.176 177.652 176.300 0.293 0.000 1.137 314 D CA 0.213 54.229 54.000 0.026 0.000 0.946 314 D CB 0.526 41.321 40.800 -0.009 0.000 1.022 314 D HN 0.709 nan 8.370 nan 0.000 0.518 315 I N 2.260 123.057 120.570 0.378 0.000 2.264 315 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 315 I C 1.911 178.137 176.117 0.182 0.000 1.111 315 I CA 1.196 62.698 61.300 0.337 0.000 1.382 315 I CB 0.197 38.373 38.000 0.294 0.000 1.060 315 I HN 0.390 nan 8.210 nan 0.000 0.418 316 G N -0.071 108.807 108.800 0.131 0.000 2.422 316 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 316 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 316 G C 1.281 176.202 174.900 0.035 0.000 1.140 316 G CA 0.843 45.981 45.100 0.062 0.000 0.775 316 G HN 0.491 nan 8.290 nan 0.000 0.545 317 N N 0.062 118.772 118.700 0.017 0.000 2.220 317 N HA 0.042 4.781 4.740 -0.001 0.000 0.195 317 N C -0.262 175.276 175.510 0.047 0.000 1.123 317 N CA -0.254 52.780 53.050 -0.027 0.000 0.874 317 N CB 0.337 38.717 38.487 -0.178 0.000 0.995 317 N HN -0.017 nan 8.380 nan 0.000 0.498 318 N N 0.948 119.741 118.700 0.155 0.000 2.648 318 N HA -0.173 4.567 4.740 -0.001 0.000 0.265 318 N C -1.378 174.250 175.510 0.197 0.000 1.100 318 N CA 0.852 54.031 53.050 0.215 0.000 0.715 318 N CB -0.939 37.621 38.487 0.121 0.000 0.881 318 N HN 0.331 nan 8.380 nan 0.000 0.548 319 A N -0.396 122.599 122.820 0.290 0.000 2.512 319 A HA 0.584 4.904 4.320 -0.001 0.000 0.294 319 A C -0.550 177.220 177.584 0.311 0.000 1.054 319 A CA -0.548 51.642 52.037 0.255 0.000 0.756 319 A CB 1.681 20.755 19.000 0.124 0.000 1.293 319 A HN 0.056 nan 8.150 nan 0.000 0.395 320 V N 1.931 121.972 119.914 0.212 0.000 2.417 320 V HA 0.760 4.880 4.120 -0.001 0.000 0.291 320 V C 0.866 176.897 176.094 -0.106 0.000 1.024 320 V CA 0.201 62.436 62.300 -0.107 0.000 0.861 320 V CB 1.704 33.355 31.823 -0.286 0.000 0.985 320 V HN 1.274 nan 8.190 nan 0.000 0.436 321 G N 4.067 112.651 108.800 -0.361 0.000 2.441 321 G HA2 0.799 4.758 3.960 -0.001 0.000 0.334 321 G HA3 0.799 4.758 3.960 -0.001 0.000 0.334 321 G C -1.315 173.171 174.900 -0.690 0.000 1.161 321 G CA -0.635 43.947 45.100 -0.863 0.000 0.935 321 G HN 0.571 nan 8.290 nan 0.000 0.488 322 L N 0.136 121.016 121.223 -0.573 0.000 2.388 322 L HA 0.819 5.158 4.340 -0.001 0.000 0.264 322 L C 0.120 176.881 176.870 -0.181 0.000 0.998 322 L CA -0.862 53.775 54.840 -0.339 0.000 0.817 322 L CB 2.381 44.223 42.059 -0.360 0.000 1.338 322 L HN 0.751 nan 8.230 nan 0.000 0.414 323 A N 1.550 124.355 122.820 -0.025 0.000 2.566 323 A HA 0.663 4.983 4.320 -0.001 0.000 0.292 323 A C -1.315 176.429 177.584 0.267 0.000 1.112 323 A CA -0.816 51.255 52.037 0.056 0.000 0.707 323 A CB 1.659 20.483 19.000 -0.294 0.000 1.302 323 A HN 0.559 nan 8.150 nan 0.000 0.409 324 K N 1.204 121.738 120.400 0.223 0.000 2.379 324 K HA 0.392 4.711 4.320 -0.001 0.000 0.284 324 K C 0.562 177.209 176.600 0.078 0.000 1.044 324 K CA 0.235 56.539 56.287 0.029 0.000 0.974 324 K CB 1.052 33.559 32.500 0.011 0.000 0.962 324 K HN 0.812 nan 8.250 nan 0.000 0.474 325 A N 4.059 126.879 122.820 0.001 0.000 2.492 325 A HA 0.095 4.414 4.320 -0.001 0.000 0.236 325 A C 0.404 178.050 177.584 0.103 0.000 1.078 325 A CA -0.135 52.003 52.037 0.168 0.000 0.773 325 A CB 0.191 19.291 19.000 0.167 0.000 1.023 325 A HN 0.788 nan 8.150 nan 0.000 0.504 326 I N 0.000 120.656 120.570 0.143 0.000 2.984 326 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 326 I CA 0.000 61.313 61.300 0.021 0.000 1.566 326 I CB 0.000 37.915 38.000 -0.141 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494