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 2zhx_1_A DATA FIRST_RESID 3 DATA SEQUENCE ARPLSELVER GWAAALEPVA DQVAHMGQFL RAEIAAGRRY LPAGSNVLRA DATA SEQUENCE FTFPFDNVRV LIVGQDPYPT PGHAVGLSFS VAPDVRPWPR SLANIFDEYT DATA SEQUENCE ADLGYPLPSN GDLTPWAQRG VLLLNRVLTV RPSNPASHRG KGWEAVTECA DATA SEQUENCE IRALAARAAP LVAILWGRDA STLKPMLAAG NCVAIESPHP SPLSASRGFF DATA SEQUENCE GSRPFSRANE LLVGMGAEPI DWRLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.593 177.584 0.015 0.000 1.274 3 A CA 0.000 52.049 52.037 0.019 0.000 0.836 3 A CB 0.000 19.012 19.000 0.019 0.000 0.831 4 R N -0.949 119.558 120.500 0.013 0.000 4.142 4 R HA 0.235 4.576 4.340 0.002 0.000 0.135 4 R C -2.008 174.296 176.300 0.007 0.000 0.823 4 R CA 0.394 56.499 56.100 0.009 0.000 0.963 4 R CB -0.112 30.191 30.300 0.006 0.000 1.474 4 R HN 0.642 nan 8.270 nan 0.000 0.460 5 P HA 0.102 nan 4.420 nan 0.000 0.281 5 P C 0.913 178.215 177.300 0.004 0.000 1.252 5 P CA 0.194 63.297 63.100 0.003 0.000 0.778 5 P CB 0.890 32.592 31.700 0.003 0.000 0.895 6 L N 2.298 123.520 121.223 -0.002 0.000 2.021 6 L HA -0.290 4.051 4.340 0.002 0.000 0.215 6 L C 2.389 179.261 176.870 0.004 0.000 1.074 6 L CA 2.566 57.402 54.840 -0.006 0.000 0.760 6 L CB -0.709 41.339 42.059 -0.019 0.000 0.889 6 L HN 0.471 nan 8.230 nan 0.000 0.433 7 S N -1.415 114.288 115.700 0.006 0.000 2.419 7 S HA -0.265 4.206 4.470 0.002 0.000 0.235 7 S C 1.641 176.252 174.600 0.020 0.000 1.019 7 S CA 1.394 59.603 58.200 0.015 0.000 0.982 7 S CB -0.339 62.867 63.200 0.010 0.000 0.789 7 S HN 0.512 nan 8.310 nan 0.000 0.490 8 E N 0.334 120.543 120.200 0.015 0.000 2.489 8 E HA 0.184 4.535 4.350 0.002 0.000 0.193 8 E C 1.310 177.921 176.600 0.019 0.000 1.057 8 E CA 0.092 56.502 56.400 0.016 0.000 0.866 8 E CB 0.060 29.768 29.700 0.013 0.000 0.916 8 E HN 0.547 nan 8.360 nan 0.000 0.500 9 L N 0.024 121.259 121.223 0.020 0.000 2.642 9 L HA 0.194 4.535 4.340 0.002 0.000 0.233 9 L C 0.235 177.120 176.870 0.026 0.000 1.077 9 L CA -0.077 54.777 54.840 0.023 0.000 0.879 9 L CB 1.368 43.441 42.059 0.024 0.000 1.151 9 L HN -0.035 nan 8.230 nan 0.000 0.495 10 V N -4.209 115.725 119.914 0.034 0.000 3.178 10 V HA 0.265 4.385 4.120 0.002 0.000 0.302 10 V C 0.501 176.672 176.094 0.128 0.000 1.262 10 V CA -0.809 61.527 62.300 0.060 0.000 1.030 10 V CB 1.742 33.573 31.823 0.014 0.000 1.074 10 V HN 0.254 nan 8.190 nan 0.000 0.438 11 E N 2.436 122.771 120.200 0.226 0.000 2.483 11 E HA -0.149 4.202 4.350 0.002 0.000 0.205 11 E C 0.792 177.507 176.600 0.192 0.000 1.075 11 E CA 1.288 57.834 56.400 0.242 0.000 0.889 11 E CB -0.346 29.579 29.700 0.375 0.000 0.816 11 E HN 1.215 nan 8.360 nan 0.000 0.567 12 R N -2.746 117.852 120.500 0.164 0.000 3.725 12 R HA -0.238 4.103 4.340 0.002 0.000 0.547 12 R C 1.035 177.386 176.300 0.085 0.000 0.243 12 R CA 0.986 57.141 56.100 0.091 0.000 1.697 12 R CB -1.530 28.804 30.300 0.056 0.000 1.020 12 R HN 0.716 nan 8.270 nan 0.000 0.560 13 G N 0.550 109.343 108.800 -0.012 0.000 2.934 13 G HA2 -0.401 3.560 3.960 0.002 0.000 0.231 13 G HA3 -0.401 3.560 3.960 0.002 0.000 0.231 13 G C 0.877 175.565 174.900 -0.354 0.000 1.235 13 G CA 1.030 46.066 45.100 -0.106 0.000 0.812 13 G HN 0.747 nan 8.290 nan 0.000 0.521 14 W N 1.438 122.673 121.300 -0.109 0.000 2.467 14 W HA 0.367 5.028 4.660 0.001 0.000 0.275 14 W C 2.993 179.372 176.519 -0.234 0.000 1.239 14 W CA 1.409 58.639 57.345 -0.192 0.000 1.266 14 W CB -0.149 29.313 29.460 0.003 0.000 1.112 14 W HN 0.558 nan 8.180 nan 0.000 0.576 15 A N 0.752 123.610 122.820 0.063 0.000 1.851 15 A HA -0.182 4.139 4.320 0.002 0.000 0.216 15 A C 2.059 179.600 177.584 -0.072 0.000 1.195 15 A CA 2.641 54.675 52.037 -0.005 0.000 0.622 15 A CB -1.422 17.579 19.000 0.002 0.000 0.831 15 A HN 0.200 nan 8.150 nan 0.000 0.444 16 A N -0.179 122.567 122.820 -0.122 0.000 1.859 16 A HA 0.058 4.379 4.320 0.002 0.000 0.217 16 A C 2.592 180.042 177.584 -0.222 0.000 1.198 16 A CA 2.929 54.869 52.037 -0.162 0.000 0.629 16 A CB -1.434 17.456 19.000 -0.183 0.000 0.830 16 A HN 1.335 nan 8.150 nan 0.000 0.446 17 A N -0.391 122.180 122.820 -0.415 0.000 1.870 17 A HA -0.207 4.114 4.320 0.002 0.000 0.219 17 A C 2.032 179.519 177.584 -0.162 0.000 1.224 17 A CA 2.056 53.822 52.037 -0.451 0.000 0.650 17 A CB -0.907 17.642 19.000 -0.751 0.000 0.836 17 A HN 0.567 nan 8.150 nan 0.000 0.454 18 L N -0.543 120.623 121.223 -0.096 0.000 2.591 18 L HA 0.020 4.361 4.340 0.002 0.000 0.228 18 L C 2.115 178.946 176.870 -0.065 0.000 1.133 18 L CA 0.580 55.375 54.840 -0.075 0.000 0.880 18 L CB -0.355 41.614 42.059 -0.150 0.000 1.033 18 L HN 0.599 nan 8.230 nan 0.000 0.450 19 E N 1.527 121.686 120.200 -0.069 0.000 2.136 19 E HA -0.267 4.084 4.350 0.002 0.000 0.208 19 E C -0.613 175.965 176.600 -0.036 0.000 1.035 19 E CA 1.933 58.302 56.400 -0.050 0.000 0.838 19 E CB -0.624 29.044 29.700 -0.052 0.000 0.748 19 E HN 0.348 nan 8.360 nan 0.000 0.459 20 P HA -0.117 nan 4.420 nan 0.000 0.223 20 P C 0.834 178.124 177.300 -0.017 0.000 1.144 20 P CA 1.232 64.319 63.100 -0.021 0.000 0.783 20 P CB 0.027 31.717 31.700 -0.015 0.000 0.771 21 V N -5.543 114.360 119.914 -0.017 0.000 3.214 21 V HA 0.504 4.625 4.120 0.002 0.000 0.330 21 V C 1.796 177.882 176.094 -0.013 0.000 1.403 21 V CA 0.238 62.532 62.300 -0.009 0.000 1.143 21 V CB -0.809 31.020 31.823 0.010 0.000 1.098 21 V HN -0.058 nan 8.190 nan 0.000 0.463 22 A N 1.198 124.006 122.820 -0.020 0.000 1.873 22 A HA -0.247 4.074 4.320 0.002 0.000 0.218 22 A C 1.947 179.526 177.584 -0.007 0.000 1.193 22 A CA 2.589 54.616 52.037 -0.016 0.000 0.629 22 A CB -0.699 18.290 19.000 -0.018 0.000 0.826 22 A HN 0.539 nan 8.150 nan 0.000 0.447 23 D N -1.081 119.313 120.400 -0.010 0.000 2.117 23 D HA -0.141 4.500 4.640 0.002 0.000 0.197 23 D C 2.130 178.432 176.300 0.003 0.000 0.987 23 D CA 1.356 55.352 54.000 -0.006 0.000 0.829 23 D CB -0.314 40.474 40.800 -0.020 0.000 0.961 23 D HN 0.347 nan 8.370 nan 0.000 0.460 24 Q N 0.766 120.559 119.800 -0.011 0.000 2.084 24 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 24 Q C 2.303 178.307 176.000 0.007 0.000 0.978 24 Q CA 0.648 56.443 55.803 -0.013 0.000 0.844 24 Q CB -0.572 28.153 28.738 -0.023 0.000 0.898 24 Q HN 0.301 nan 8.270 nan 0.000 0.426 25 V N 0.261 120.178 119.914 0.005 0.000 2.323 25 V HA -0.111 4.010 4.120 0.002 0.000 0.244 25 V C 2.093 178.172 176.094 -0.026 0.000 1.041 25 V CA 2.036 64.336 62.300 0.000 0.000 1.025 25 V CB -0.803 31.052 31.823 0.054 0.000 0.656 25 V HN 0.308 nan 8.190 nan 0.000 0.451 26 A N -0.078 122.741 122.820 -0.000 0.000 1.948 26 A HA -0.345 3.976 4.320 0.002 0.000 0.220 26 A C 2.123 179.695 177.584 -0.020 0.000 1.177 26 A CA 2.564 54.599 52.037 -0.004 0.000 0.636 26 A CB -1.245 17.760 19.000 0.008 0.000 0.815 26 A HN 0.988 nan 8.150 nan 0.000 0.449 27 H N -0.970 118.047 119.070 -0.088 0.000 2.353 27 H HA -0.114 4.443 4.556 0.002 0.000 0.300 27 H C 1.858 177.108 175.328 -0.131 0.000 1.090 27 H CA 2.082 58.070 56.048 -0.100 0.000 1.327 27 H CB -0.208 29.482 29.762 -0.120 0.000 1.383 27 H HN 0.295 nan 8.280 nan 0.000 0.508 28 M N 0.516 119.878 119.600 -0.397 0.000 2.195 28 M HA -0.082 4.399 4.480 0.002 0.000 0.260 28 M C 2.551 178.636 176.300 -0.360 0.000 1.066 28 M CA 1.349 56.300 55.300 -0.581 0.000 1.089 28 M CB -1.566 30.475 32.600 -0.932 0.000 1.377 28 M HN 0.569 nan 8.290 nan 0.000 0.411 29 G N 0.930 109.596 108.800 -0.224 0.000 2.480 29 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 29 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 29 G C 1.295 176.113 174.900 -0.136 0.000 1.200 29 G CA 1.067 46.093 45.100 -0.124 0.000 0.782 29 G HN 0.694 nan 8.290 nan 0.000 0.554 30 Q N -0.622 119.088 119.800 -0.149 0.000 2.364 30 Q HA 0.009 4.350 4.340 0.002 0.000 0.207 30 Q C 2.164 178.089 176.000 -0.125 0.000 0.970 30 Q CA 1.127 56.863 55.803 -0.113 0.000 0.888 30 Q CB -0.535 28.160 28.738 -0.072 0.000 0.951 30 Q HN 0.560 nan 8.270 nan 0.000 0.469 31 F N 1.437 121.156 119.950 -0.385 0.000 2.084 31 F HA -0.106 4.422 4.527 0.002 0.000 0.296 31 F C 1.751 177.428 175.800 -0.206 0.000 1.111 31 F CA 1.080 58.871 58.000 -0.349 0.000 1.224 31 F CB -0.021 38.666 39.000 -0.522 0.000 0.991 31 F HN -0.002 nan 8.300 nan 0.000 0.471 32 L N 0.526 121.414 121.223 -0.559 0.000 1.970 32 L HA -0.252 4.089 4.340 0.002 0.000 0.212 32 L C 2.760 179.523 176.870 -0.179 0.000 1.071 32 L CA 1.739 56.282 54.840 -0.495 0.000 0.751 32 L CB -0.869 40.965 42.059 -0.376 0.000 0.889 32 L HN 0.120 nan 8.230 nan 0.000 0.432 33 R N -0.112 120.332 120.500 -0.092 0.000 2.119 33 R HA -0.225 4.116 4.340 0.002 0.000 0.246 33 R C 2.329 178.587 176.300 -0.070 0.000 1.146 33 R CA 1.609 57.688 56.100 -0.035 0.000 0.962 33 R CB -0.636 29.648 30.300 -0.028 0.000 0.863 33 R HN 0.426 nan 8.270 nan 0.000 0.442 34 A N 1.116 123.869 122.820 -0.112 0.000 1.972 34 A HA -0.163 4.158 4.320 0.002 0.000 0.219 34 A C 1.959 179.475 177.584 -0.112 0.000 1.169 34 A CA 1.166 53.153 52.037 -0.084 0.000 0.635 34 A CB -0.221 18.754 19.000 -0.041 0.000 0.810 34 A HN 0.216 nan 8.150 nan 0.000 0.446 35 E N -0.006 120.053 120.200 -0.235 0.000 2.051 35 E HA -0.165 4.186 4.350 0.002 0.000 0.192 35 E C 1.987 178.541 176.600 -0.075 0.000 0.991 35 E CA 1.342 57.624 56.400 -0.196 0.000 0.799 35 E CB -0.347 29.145 29.700 -0.348 0.000 0.748 35 E HN 0.746 nan 8.360 nan 0.000 0.449 36 I N 1.189 121.727 120.570 -0.053 0.000 2.226 36 I HA -0.256 3.915 4.170 0.002 0.000 0.245 36 I C 2.604 178.698 176.117 -0.040 0.000 1.100 36 I CA 1.006 62.276 61.300 -0.050 0.000 1.374 36 I CB -0.438 37.531 38.000 -0.052 0.000 1.057 36 I HN -0.010 nan 8.210 nan 0.000 0.413 37 A N 1.003 123.801 122.820 -0.036 0.000 1.892 37 A HA -0.219 4.102 4.320 0.002 0.000 0.218 37 A C 2.368 179.940 177.584 -0.019 0.000 1.188 37 A CA 2.095 54.117 52.037 -0.025 0.000 0.631 37 A CB -0.891 18.096 19.000 -0.022 0.000 0.822 37 A HN 0.455 nan 8.150 nan 0.000 0.447 38 A N -2.164 120.644 122.820 -0.020 0.000 2.252 38 A HA 0.405 4.726 4.320 0.002 0.000 0.207 38 A C 1.830 179.409 177.584 -0.008 0.000 1.194 38 A CA 1.206 53.238 52.037 -0.008 0.000 0.809 38 A CB -1.034 17.965 19.000 -0.000 0.000 0.814 38 A HN 1.973 nan 8.150 nan 0.000 0.482 39 G N -0.334 108.456 108.800 -0.016 0.000 2.234 39 G HA2 -0.263 3.698 3.960 0.002 0.000 0.235 39 G HA3 -0.263 3.698 3.960 0.002 0.000 0.235 39 G C 0.391 175.280 174.900 -0.019 0.000 0.997 39 G CA 0.116 45.206 45.100 -0.017 0.000 0.623 39 G HN 1.008 nan 8.290 nan 0.000 0.514 40 R N 0.459 120.951 120.500 -0.012 0.000 2.573 40 R HA 0.769 5.110 4.340 0.002 0.000 0.272 40 R C 0.392 176.676 176.300 -0.027 0.000 1.009 40 R CA -0.703 55.394 56.100 -0.005 0.000 1.059 40 R CB 0.975 31.293 30.300 0.029 0.000 1.112 40 R HN 0.520 nan 8.270 nan 0.000 0.517 41 R N 0.587 121.062 120.500 -0.042 0.000 2.828 41 R HA 0.396 4.737 4.340 0.002 0.000 0.264 41 R C -1.000 175.278 176.300 -0.036 0.000 1.022 41 R CA -1.002 55.021 56.100 -0.128 0.000 1.021 41 R CB 0.719 30.910 30.300 -0.183 0.000 1.163 41 R HN 0.723 nan 8.270 nan 0.000 0.494 42 Y N -0.649 119.666 120.300 0.024 0.000 2.487 42 Y HA 0.420 4.970 4.550 0.001 0.000 0.337 42 Y C 0.519 176.426 175.900 0.011 0.000 1.076 42 Y CA -1.525 56.600 58.100 0.042 0.000 1.115 42 Y CB 0.820 39.363 38.460 0.140 0.000 1.235 42 Y HN 0.480 nan 8.280 nan 0.000 0.468 43 L N 2.945 124.281 121.223 0.190 0.000 2.102 43 L HA 0.249 4.590 4.340 0.002 0.000 0.202 43 L C -0.921 176.043 176.870 0.157 0.000 1.076 43 L CA 0.814 55.717 54.840 0.105 0.000 0.761 43 L CB -1.711 40.374 42.059 0.043 0.000 0.921 43 L HN 0.606 nan 8.230 nan 0.000 0.444 44 P HA -0.121 nan 4.420 nan 0.000 0.218 44 P C -0.478 176.911 177.300 0.148 0.000 1.147 44 P CA 1.649 64.820 63.100 0.119 0.000 0.827 44 P CB -0.184 31.547 31.700 0.052 0.000 0.778 45 A N -2.925 120.047 122.820 0.253 0.000 2.433 45 A HA 0.173 4.494 4.320 0.002 0.000 0.685 45 A C 1.344 179.062 177.584 0.222 0.000 0.140 45 A CA -0.162 51.985 52.037 0.183 0.000 0.034 45 A CB -1.931 17.125 19.000 0.092 0.000 3.970 45 A HN 0.336 nan 8.150 nan 0.000 0.547 46 G N 2.249 111.214 108.800 0.274 0.000 2.853 46 G HA2 -0.319 3.642 3.960 0.002 0.000 0.234 46 G HA3 -0.319 3.642 3.960 0.002 0.000 0.234 46 G C 1.899 176.883 174.900 0.141 0.000 1.198 46 G CA 2.080 47.327 45.100 0.245 0.000 0.767 46 G HN 2.021 nan 8.290 nan 0.000 0.657 47 S N 1.129 116.884 115.700 0.092 0.000 2.374 47 S HA -0.179 4.292 4.470 0.002 0.000 0.227 47 S C 2.173 176.799 174.600 0.043 0.000 1.037 47 S CA 1.601 59.835 58.200 0.057 0.000 1.024 47 S CB -0.347 62.878 63.200 0.041 0.000 0.861 47 S HN 0.524 nan 8.310 nan 0.000 0.456 48 N N 0.834 119.563 118.700 0.048 0.000 2.416 48 N HA 0.099 4.840 4.740 0.002 0.000 0.177 48 N C 1.641 177.143 175.510 -0.014 0.000 1.036 48 N CA 0.293 53.355 53.050 0.020 0.000 0.901 48 N CB -0.638 37.867 38.487 0.030 0.000 0.976 48 N HN 0.168 nan 8.380 nan 0.000 0.444 49 V N 1.837 121.753 119.914 0.004 0.000 2.226 49 V HA -0.260 3.861 4.120 0.002 0.000 0.254 49 V C 1.923 177.937 176.094 -0.133 0.000 1.065 49 V CA 1.660 63.921 62.300 -0.064 0.000 1.039 49 V CB -0.556 31.267 31.823 0.001 0.000 0.653 49 V HN 0.314 nan 8.190 nan 0.000 0.450 50 L N -0.069 121.133 121.223 -0.035 0.000 2.627 50 L HA 0.073 4.414 4.340 0.002 0.000 0.232 50 L C 2.367 179.204 176.870 -0.055 0.000 1.150 50 L CA 0.308 55.159 54.840 0.018 0.000 0.917 50 L CB -0.618 41.530 42.059 0.148 0.000 1.104 50 L HN 0.333 nan 8.230 nan 0.000 0.445 51 R N 1.411 121.857 120.500 -0.091 0.000 2.105 51 R HA -0.218 4.123 4.340 0.002 0.000 0.239 51 R C 2.286 178.522 176.300 -0.106 0.000 1.135 51 R CA 1.496 57.548 56.100 -0.081 0.000 0.967 51 R CB -0.123 30.163 30.300 -0.023 0.000 0.861 51 R HN 0.364 nan 8.270 nan 0.000 0.442 52 A N 0.571 123.247 122.820 -0.240 0.000 1.927 52 A HA -0.184 4.137 4.320 0.002 0.000 0.220 52 A C 1.595 178.930 177.584 -0.415 0.000 1.185 52 A CA 1.493 53.318 52.037 -0.354 0.000 0.639 52 A CB -0.702 17.874 19.000 -0.706 0.000 0.820 52 A HN 0.472 nan 8.150 nan 0.000 0.451 53 F N -0.299 119.424 119.950 -0.379 0.000 2.664 53 F HA 0.104 4.632 4.527 0.001 0.000 0.301 53 F C 1.725 177.274 175.800 -0.418 0.000 1.126 53 F CA 0.467 57.988 58.000 -0.798 0.000 1.373 53 F CB 0.100 38.555 39.000 -0.909 0.000 1.042 53 F HN 0.047 nan 8.300 nan 0.000 0.535 54 T N -0.632 113.852 114.554 -0.117 0.000 3.067 54 T HA 0.073 4.423 4.350 0.002 0.000 0.257 54 T C 0.332 174.903 174.700 -0.215 0.000 1.105 54 T CA 0.483 62.463 62.100 -0.200 0.000 1.104 54 T CB -0.186 68.465 68.868 -0.361 0.000 0.925 54 T HN -0.084 nan 8.240 nan 0.000 0.498 55 F N 1.536 121.616 119.950 0.215 0.000 2.377 55 F HA 0.432 4.960 4.527 0.001 0.000 0.328 55 F C -2.289 173.767 175.800 0.428 0.000 1.094 55 F CA -3.195 54.957 58.000 0.253 0.000 1.093 55 F CB 0.053 39.160 39.000 0.178 0.000 1.214 55 F HN -0.251 nan 8.300 nan 0.000 0.518 56 P HA -0.103 nan 4.420 nan 0.000 0.265 56 P C 0.423 177.873 177.300 0.250 0.000 1.187 56 P CA 0.316 63.603 63.100 0.312 0.000 0.766 56 P CB 0.320 32.125 31.700 0.175 0.000 0.820 57 F N 3.465 123.287 119.950 -0.213 0.000 2.206 57 F HA -0.126 4.402 4.527 0.001 0.000 0.298 57 F C 1.367 176.961 175.800 -0.343 0.000 1.090 57 F CA 1.600 59.169 58.000 -0.719 0.000 1.323 57 F CB -0.081 38.197 39.000 -1.204 0.000 1.028 57 F HN 0.232 nan 8.300 nan 0.000 0.492 58 D N -0.661 119.594 120.400 -0.241 0.000 2.355 58 D HA -0.118 4.523 4.640 0.002 0.000 0.218 58 D C 1.243 177.421 176.300 -0.203 0.000 1.004 58 D CA 0.475 54.319 54.000 -0.261 0.000 0.880 58 D CB -0.591 40.169 40.800 -0.067 0.000 0.911 58 D HN 0.509 nan 8.370 nan 0.000 0.528 59 N N 0.645 119.262 118.700 -0.138 0.000 2.220 59 N HA -0.004 4.737 4.740 0.002 0.000 0.195 59 N C -0.053 175.404 175.510 -0.089 0.000 1.123 59 N CA -0.049 52.955 53.050 -0.077 0.000 0.874 59 N CB 1.168 39.655 38.487 0.001 0.000 0.995 59 N HN -0.172 nan 8.380 nan 0.000 0.498 60 V N 1.839 121.676 119.914 -0.128 0.000 2.540 60 V HA 0.024 4.145 4.120 0.002 0.000 0.297 60 V C 1.136 177.145 176.094 -0.141 0.000 1.024 60 V CA 0.698 62.934 62.300 -0.105 0.000 1.105 60 V CB 1.116 32.888 31.823 -0.085 0.000 0.938 60 V HN 0.288 nan 8.190 nan 0.000 0.482 61 R N 2.846 123.275 120.500 -0.118 0.000 2.435 61 R HA 0.353 4.694 4.340 0.002 0.000 0.221 61 R C -0.677 175.568 176.300 -0.092 0.000 0.885 61 R CA 0.068 56.100 56.100 -0.114 0.000 1.018 61 R CB 1.248 31.476 30.300 -0.121 0.000 1.259 61 R HN 0.524 nan 8.270 nan 0.000 0.597 62 V N 1.934 121.793 119.914 -0.092 0.000 2.577 62 V HA 0.307 4.428 4.120 0.002 0.000 0.303 62 V C -1.379 174.695 176.094 -0.034 0.000 1.042 62 V CA -0.947 61.319 62.300 -0.057 0.000 0.872 62 V CB 2.146 33.937 31.823 -0.055 0.000 0.998 62 V HN -0.012 nan 8.190 nan 0.000 0.423 63 L N 6.687 127.894 121.223 -0.027 0.000 2.282 63 L HA 0.667 5.008 4.340 0.002 0.000 0.288 63 L C -0.618 176.206 176.870 -0.077 0.000 1.033 63 L CA 0.207 55.037 54.840 -0.016 0.000 0.807 63 L CB 1.138 43.203 42.059 0.009 0.000 1.209 63 L HN 0.570 nan 8.230 nan 0.000 0.423 64 I N 6.764 127.295 120.570 -0.065 0.000 2.437 64 I HA 0.254 4.425 4.170 0.002 0.000 0.279 64 I C -0.479 175.630 176.117 -0.013 0.000 1.028 64 I CA -0.839 60.365 61.300 -0.160 0.000 1.142 64 I CB 1.683 39.585 38.000 -0.164 0.000 1.266 64 I HN 0.455 nan 8.210 nan 0.000 0.461 65 V N 5.869 125.765 119.914 -0.030 0.000 2.461 65 V HA 0.793 4.914 4.120 0.002 0.000 0.275 65 V C 0.450 176.621 176.094 0.128 0.000 1.047 65 V CA 0.244 62.562 62.300 0.031 0.000 0.955 65 V CB 0.989 32.822 31.823 0.015 0.000 0.988 65 V HN 0.718 nan 8.190 nan 0.000 0.471 66 G N 4.360 113.169 108.800 0.014 0.000 2.736 66 G HA2 0.495 4.456 3.960 0.002 0.000 0.229 66 G HA3 0.495 4.456 3.960 0.002 0.000 0.229 66 G C -0.315 174.496 174.900 -0.147 0.000 1.380 66 G CA -0.314 44.671 45.100 -0.190 0.000 1.040 66 G HN 0.756 nan 8.290 nan 0.000 0.568 67 Q N -1.101 118.555 119.800 -0.241 0.000 3.062 67 Q HA 0.210 4.551 4.340 0.002 0.000 0.229 67 Q C -0.181 175.714 176.000 -0.175 0.000 1.163 67 Q CA -0.310 55.404 55.803 -0.147 0.000 0.322 67 Q CB 0.233 28.903 28.738 -0.113 0.000 5.731 67 Q HN 0.685 nan 8.270 nan 0.000 0.328 68 D N 0.607 120.904 120.400 -0.172 0.000 2.440 68 D HA 0.337 4.977 4.640 0.002 0.000 0.258 68 D C -2.530 173.618 176.300 -0.253 0.000 1.092 68 D CA -1.845 52.052 54.000 -0.171 0.000 1.016 68 D CB 0.438 41.188 40.800 -0.083 0.000 1.141 68 D HN -0.065 nan 8.370 nan 0.000 0.552 69 P HA 0.113 nan 4.420 nan 0.000 0.274 69 P C -0.678 176.530 177.300 -0.153 0.000 1.237 69 P CA -0.211 62.746 63.100 -0.238 0.000 0.793 69 P CB 0.015 31.635 31.700 -0.133 0.000 0.977 70 Y N 1.954 122.222 120.300 -0.052 0.000 2.721 70 Y HA 0.014 4.565 4.550 0.001 0.000 0.329 70 Y C -0.738 175.139 175.900 -0.037 0.000 1.211 70 Y CA -1.074 57.014 58.100 -0.019 0.000 1.512 70 Y CB -0.643 37.852 38.460 0.060 0.000 1.249 70 Y HN 0.421 nan 8.280 nan 0.000 0.549 71 P HA -0.077 nan 4.420 nan 0.000 0.233 71 P C 0.428 177.708 177.300 -0.034 0.000 1.167 71 P CA 0.655 63.762 63.100 0.011 0.000 0.770 71 P CB 0.298 31.998 31.700 0.000 0.000 0.837 72 T N 0.632 115.127 114.554 -0.099 0.000 2.806 72 T HA 0.412 4.763 4.350 0.002 0.000 0.290 72 T C -2.717 171.875 174.700 -0.182 0.000 0.966 72 T CA -2.496 59.458 62.100 -0.243 0.000 1.060 72 T CB 0.529 69.072 68.868 -0.542 0.000 0.927 72 T HN -0.189 nan 8.240 nan 0.000 0.485 73 P HA 0.226 nan 4.420 nan 0.000 0.265 73 P C 1.045 178.394 177.300 0.081 0.000 1.187 73 P CA 1.017 64.115 63.100 -0.003 0.000 0.766 73 P CB 0.248 31.941 31.700 -0.011 0.000 0.820 74 G N 1.172 110.041 108.800 0.115 0.000 2.184 74 G HA2 -0.330 3.631 3.960 0.002 0.000 0.264 74 G HA3 -0.330 3.631 3.960 0.002 0.000 0.264 74 G C 1.028 176.065 174.900 0.229 0.000 0.975 74 G CA 0.390 45.583 45.100 0.154 0.000 0.642 74 G HN 0.688 nan 8.290 nan 0.000 0.536 75 H N 0.348 119.442 119.070 0.041 0.000 2.337 75 H HA 0.427 4.984 4.556 0.002 0.000 0.311 75 H C 2.190 177.598 175.328 0.133 0.000 1.054 75 H CA 0.370 56.447 56.048 0.048 0.000 1.385 75 H CB 0.135 29.894 29.762 -0.004 0.000 1.437 75 H HN 0.592 nan 8.280 nan 0.000 0.553 76 A N 1.296 124.302 122.820 0.309 0.000 2.462 76 A HA 0.202 4.523 4.320 0.002 0.000 0.243 76 A C 0.775 178.439 177.584 0.133 0.000 1.076 76 A CA 0.165 52.340 52.037 0.230 0.000 0.773 76 A CB 0.694 19.773 19.000 0.131 0.000 1.010 76 A HN 0.262 nan 8.150 nan 0.000 0.493 77 V N 1.963 121.934 119.914 0.095 0.000 3.276 77 V HA 0.467 4.588 4.120 0.002 0.000 0.319 77 V C 1.206 177.320 176.094 0.033 0.000 1.476 77 V CA 1.093 63.434 62.300 0.068 0.000 1.097 77 V CB -0.228 31.640 31.823 0.076 0.000 0.988 77 V HN 2.115 nan 8.190 nan 0.000 0.473 78 G N 1.104 109.899 108.800 -0.008 0.000 2.175 78 G HA2 -0.178 3.783 3.960 0.002 0.000 0.244 78 G HA3 -0.178 3.783 3.960 0.002 0.000 0.244 78 G C -0.145 174.701 174.900 -0.089 0.000 0.982 78 G CA 0.349 45.415 45.100 -0.056 0.000 0.641 78 G HN 0.524 nan 8.290 nan 0.000 0.527 79 L N 0.944 122.130 121.223 -0.062 0.000 2.455 79 L HA 0.546 4.887 4.340 0.002 0.000 0.264 79 L C 0.472 177.302 176.870 -0.068 0.000 0.968 79 L CA -1.080 53.729 54.840 -0.051 0.000 0.827 79 L CB 2.147 44.224 42.059 0.030 0.000 1.317 79 L HN 0.084 nan 8.230 nan 0.000 0.407 80 S N 1.705 117.355 115.700 -0.082 0.000 2.642 80 S HA 0.030 4.501 4.470 0.002 0.000 0.308 80 S C 0.746 175.398 174.600 0.087 0.000 1.255 80 S CA 0.327 58.451 58.200 -0.128 0.000 1.057 80 S CB -0.264 62.993 63.200 0.095 0.000 0.785 80 S HN 0.644 nan 8.310 nan 0.000 0.500 81 F N -0.510 119.385 119.950 -0.092 0.000 2.666 81 F HA -0.301 4.227 4.527 0.001 0.000 0.547 81 F C 1.430 177.350 175.800 0.199 0.000 0.517 81 F CA 1.235 59.268 58.000 0.055 0.000 0.821 81 F CB -1.613 37.474 39.000 0.146 0.000 1.627 81 F HN 0.584 nan 8.300 nan 0.000 0.259 82 S N 0.536 116.399 115.700 0.270 0.000 2.576 82 S HA 0.521 4.992 4.470 0.002 0.000 0.276 82 S C 0.087 174.820 174.600 0.221 0.000 1.339 82 S CA -0.106 58.188 58.200 0.157 0.000 1.039 82 S CB 0.874 64.123 63.200 0.082 0.000 0.902 82 S HN 0.544 nan 8.310 nan 0.000 0.516 83 V N 1.681 121.648 119.914 0.089 0.000 3.229 83 V HA 0.990 5.111 4.120 0.002 0.000 0.310 83 V C 0.240 176.343 176.094 0.015 0.000 1.206 83 V CA -0.891 61.437 62.300 0.046 0.000 1.051 83 V CB 0.785 32.542 31.823 -0.110 0.000 1.183 83 V HN 1.059 nan 8.190 nan 0.000 0.466 84 A N 0.251 123.065 122.820 -0.009 0.000 2.340 84 A HA 0.714 5.035 4.320 0.002 0.000 0.268 84 A C -1.572 176.014 177.584 0.003 0.000 1.100 84 A CA -1.375 50.664 52.037 0.004 0.000 0.803 84 A CB 0.308 19.314 19.000 0.010 0.000 1.043 84 A HN 0.788 nan 8.150 nan 0.000 0.488 85 P HA -0.150 nan 4.420 nan 0.000 0.218 85 P C 0.693 178.014 177.300 0.035 0.000 1.149 85 P CA 1.511 64.634 63.100 0.037 0.000 0.817 85 P CB 0.070 31.785 31.700 0.025 0.000 0.785 86 D N -0.752 119.655 120.400 0.011 0.000 2.312 86 D HA -0.066 4.575 4.640 0.002 0.000 0.211 86 D C 0.386 176.673 176.300 -0.021 0.000 0.964 86 D CA 0.390 54.390 54.000 -0.000 0.000 0.877 86 D CB -0.970 39.831 40.800 0.001 0.000 0.924 86 D HN -0.005 nan 8.370 nan 0.000 0.515 87 V N 1.992 121.877 119.914 -0.048 0.000 2.409 87 V HA -0.002 4.119 4.120 0.002 0.000 0.270 87 V C 1.553 177.613 176.094 -0.056 0.000 1.019 87 V CA -0.085 62.134 62.300 -0.135 0.000 1.066 87 V CB 0.277 31.903 31.823 -0.328 0.000 1.021 87 V HN 0.036 nan 8.190 nan 0.000 0.476 88 R N 7.687 128.140 120.500 -0.077 0.000 2.040 88 R HA 0.150 4.491 4.340 0.002 0.000 0.219 88 R C -1.460 174.726 176.300 -0.190 0.000 1.216 88 R CA 0.523 56.552 56.100 -0.119 0.000 0.952 88 R CB -0.828 29.411 30.300 -0.103 0.000 0.833 88 R HN 0.584 nan 8.270 nan 0.000 0.456 89 P HA 0.103 nan 4.420 nan 0.000 0.279 89 P C -1.233 176.036 177.300 -0.052 0.000 1.318 89 P CA -0.247 62.754 63.100 -0.166 0.000 0.819 89 P CB -0.172 31.479 31.700 -0.082 0.000 0.927 90 W N 4.291 125.560 121.300 -0.052 0.000 2.283 90 W HA 0.571 5.232 4.660 0.001 0.000 0.341 90 W C -2.620 173.840 176.519 -0.098 0.000 1.206 90 W CA -3.676 53.606 57.345 -0.105 0.000 1.294 90 W CB -1.785 27.617 29.460 -0.096 0.000 1.154 90 W HN 0.231 nan 8.180 nan 0.000 0.613 91 P HA -0.090 nan 4.420 nan 0.000 0.257 91 P C 1.145 178.511 177.300 0.110 0.000 1.162 91 P CA 0.222 63.329 63.100 0.012 0.000 0.762 91 P CB 0.427 31.994 31.700 -0.221 0.000 0.753 92 R N 2.065 122.638 120.500 0.122 0.000 2.091 92 R HA -0.109 4.232 4.340 0.002 0.000 0.238 92 R C 2.070 178.413 176.300 0.071 0.000 1.136 92 R CA 1.507 57.683 56.100 0.127 0.000 0.959 92 R CB -1.040 29.323 30.300 0.107 0.000 0.856 92 R HN 0.451 nan 8.270 nan 0.000 0.437 93 S N 1.435 117.177 115.700 0.070 0.000 2.378 93 S HA -0.207 4.264 4.470 0.002 0.000 0.229 93 S C 1.895 176.404 174.600 -0.151 0.000 1.052 93 S CA 1.610 59.805 58.200 -0.008 0.000 1.084 93 S CB -0.376 62.954 63.200 0.217 0.000 0.950 93 S HN 0.191 nan 8.310 nan 0.000 0.440 94 L N 1.492 122.640 121.223 -0.124 0.000 2.046 94 L HA -0.026 4.315 4.340 0.002 0.000 0.208 94 L C 2.353 178.874 176.870 -0.582 0.000 1.077 94 L CA 1.882 56.452 54.840 -0.450 0.000 0.747 94 L CB -1.078 40.668 42.059 -0.522 0.000 0.896 94 L HN 0.263 nan 8.230 nan 0.000 0.432 95 A N -0.125 122.579 122.820 -0.193 0.000 1.859 95 A HA -0.305 4.016 4.320 0.002 0.000 0.217 95 A C 2.105 179.806 177.584 0.195 0.000 1.198 95 A CA 2.248 54.383 52.037 0.163 0.000 0.629 95 A CB -0.998 18.226 19.000 0.373 0.000 0.830 95 A HN 0.609 nan 8.150 nan 0.000 0.446 96 N N 0.216 119.002 118.700 0.144 0.000 2.036 96 N HA -0.157 4.584 4.740 0.002 0.000 0.195 96 N C 1.641 177.324 175.510 0.289 0.000 1.037 96 N CA 1.804 55.008 53.050 0.258 0.000 0.855 96 N CB -0.660 37.832 38.487 0.009 0.000 1.033 96 N HN 0.598 nan 8.380 nan 0.000 0.423 97 I N 0.219 120.773 120.570 -0.027 0.000 2.185 97 I HA -0.289 3.881 4.170 0.002 0.000 0.246 97 I C 1.728 178.122 176.117 0.462 0.000 1.088 97 I CA 1.064 62.432 61.300 0.113 0.000 1.347 97 I CB -0.304 37.576 38.000 -0.200 0.000 1.041 97 I HN -0.010 nan 8.210 nan 0.000 0.415 98 F N 1.041 121.099 119.950 0.180 0.000 2.186 98 F HA -0.164 4.364 4.527 0.002 0.000 0.299 98 F C 2.332 178.329 175.800 0.329 0.000 1.090 98 F CA 0.992 59.085 58.000 0.155 0.000 1.307 98 F CB -0.953 38.018 39.000 -0.048 0.000 1.019 98 F HN 0.138 nan 8.300 nan 0.000 0.489 99 D N -0.091 120.619 120.400 0.517 0.000 2.117 99 D HA -0.170 4.471 4.640 0.002 0.000 0.198 99 D C 2.154 178.661 176.300 0.345 0.000 0.982 99 D CA 1.190 55.423 54.000 0.388 0.000 0.828 99 D CB -0.315 40.681 40.800 0.328 0.000 0.967 99 D HN 0.194 nan 8.370 nan 0.000 0.464 100 E N 0.125 120.583 120.200 0.431 0.000 2.110 100 E HA -0.199 4.152 4.350 0.002 0.000 0.193 100 E C 2.005 178.815 176.600 0.350 0.000 0.988 100 E CA 0.735 57.284 56.400 0.249 0.000 0.804 100 E CB -0.490 29.154 29.700 -0.093 0.000 0.745 100 E HN 0.432 nan 8.360 nan 0.000 0.458 101 Y N 0.725 121.300 120.300 0.459 0.000 2.181 101 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 101 Y C 2.297 178.267 175.900 0.115 0.000 1.146 101 Y CA 2.648 60.942 58.100 0.324 0.000 1.164 101 Y CB -0.816 37.722 38.460 0.130 0.000 0.982 101 Y HN 0.198 nan 8.280 nan 0.000 0.515 102 T N -1.689 112.975 114.554 0.184 0.000 2.896 102 T HA 0.001 4.352 4.350 0.002 0.000 0.263 102 T C 2.120 176.783 174.700 -0.062 0.000 1.050 102 T CA 0.973 63.069 62.100 -0.006 0.000 1.140 102 T CB -1.010 67.941 68.868 0.138 0.000 0.877 102 T HN 0.371 nan 8.240 nan 0.000 0.457 103 A N 2.164 124.988 122.820 0.008 0.000 1.877 103 A HA -0.130 4.191 4.320 0.002 0.000 0.216 103 A C 2.220 179.756 177.584 -0.079 0.000 1.186 103 A CA 2.056 54.073 52.037 -0.034 0.000 0.620 103 A CB -1.121 17.867 19.000 -0.020 0.000 0.822 103 A HN 0.559 nan 8.150 nan 0.000 0.443 104 D N -0.540 119.818 120.400 -0.069 0.000 2.084 104 D HA -0.007 4.634 4.640 0.002 0.000 0.196 104 D C 0.703 176.886 176.300 -0.196 0.000 0.985 104 D CA 0.865 54.805 54.000 -0.099 0.000 0.826 104 D CB -0.147 40.646 40.800 -0.011 0.000 0.978 104 D HN 0.388 nan 8.370 nan 0.000 0.456 105 L N -0.973 120.038 121.223 -0.352 0.000 2.352 105 L HA 0.484 4.825 4.340 0.002 0.000 0.269 105 L C 1.898 178.418 176.870 -0.583 0.000 1.034 105 L CA -0.481 54.007 54.840 -0.587 0.000 0.806 105 L CB 1.635 43.094 42.059 -0.999 0.000 1.244 105 L HN -0.061 nan 8.230 nan 0.000 0.447 106 G N 0.026 108.489 108.800 -0.563 0.000 2.479 106 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 106 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 106 G C 0.563 175.375 174.900 -0.147 0.000 1.115 106 G CA 0.233 45.166 45.100 -0.280 0.000 0.757 106 G HN 0.482 nan 8.290 nan 0.000 0.560 107 Y N 1.298 121.505 120.300 -0.155 0.000 2.607 107 Y HA 0.174 4.725 4.550 0.002 0.000 0.348 107 Y C -1.484 174.395 175.900 -0.035 0.000 1.261 107 Y CA -1.957 56.081 58.100 -0.104 0.000 1.480 107 Y CB 0.092 38.461 38.460 -0.151 0.000 1.358 107 Y HN 0.060 nan 8.280 nan 0.000 0.630 108 P HA 0.124 nan 4.420 nan 0.000 0.282 108 P C -1.029 176.375 177.300 0.173 0.000 1.259 108 P CA -0.730 62.456 63.100 0.142 0.000 0.826 108 P CB 0.812 32.566 31.700 0.089 0.000 1.064 109 L N 3.552 124.851 121.223 0.127 0.000 2.578 109 L HA 0.148 4.489 4.340 0.002 0.000 0.279 109 L C -2.096 174.750 176.870 -0.039 0.000 1.227 109 L CA -1.057 53.832 54.840 0.081 0.000 0.900 109 L CB -1.259 40.878 42.059 0.130 0.000 1.144 109 L HN 0.316 nan 8.230 nan 0.000 0.496 110 P HA 0.030 nan 4.420 nan 0.000 0.266 110 P C 0.237 177.478 177.300 -0.098 0.000 1.193 110 P CA 0.233 63.067 63.100 -0.443 0.000 0.770 110 P CB 0.494 31.462 31.700 -1.220 0.000 0.836 111 S N 0.447 116.121 115.700 -0.044 0.000 2.489 111 S HA -0.021 4.450 4.470 0.002 0.000 0.228 111 S C 0.712 175.462 174.600 0.250 0.000 0.995 111 S CA 0.736 58.987 58.200 0.084 0.000 0.934 111 S CB -0.755 62.460 63.200 0.025 0.000 0.771 111 S HN 0.748 nan 8.310 nan 0.000 0.522 112 N N -1.404 117.434 118.700 0.230 0.000 2.927 112 N HA 0.354 5.095 4.740 0.002 0.000 0.248 112 N C -0.177 175.331 175.510 -0.002 0.000 1.443 112 N CA -0.456 52.862 53.050 0.447 0.000 0.870 112 N CB 0.359 38.985 38.487 0.232 0.000 1.444 112 N HN -0.120 nan 8.380 nan 0.000 0.519 113 G N -1.046 107.733 108.800 -0.036 0.000 3.424 113 G HA2 0.065 4.026 3.960 0.002 0.000 0.263 113 G HA3 0.065 4.026 3.960 0.002 0.000 0.263 113 G C -0.596 174.239 174.900 -0.108 0.000 1.310 113 G CA -0.080 44.880 45.100 -0.234 0.000 1.089 113 G HN 0.701 nan 8.290 nan 0.000 0.534 114 D N 0.475 120.828 120.400 -0.079 0.000 2.347 114 D HA 0.202 4.843 4.640 0.002 0.000 0.235 114 D C 0.938 177.134 176.300 -0.173 0.000 1.149 114 D CA -0.685 53.266 54.000 -0.081 0.000 0.850 114 D CB 1.254 42.028 40.800 -0.043 0.000 1.061 114 D HN -0.114 nan 8.370 nan 0.000 0.487 115 L N 3.449 124.570 121.223 -0.169 0.000 2.592 115 L HA 0.084 4.425 4.340 0.002 0.000 0.227 115 L C 2.214 178.996 176.870 -0.147 0.000 1.127 115 L CA 0.460 55.132 54.840 -0.280 0.000 0.884 115 L CB -0.668 41.295 42.059 -0.161 0.000 1.065 115 L HN 0.456 nan 8.230 nan 0.000 0.457 116 T N 1.050 115.558 114.554 -0.077 0.000 2.624 116 T HA -0.203 4.148 4.350 0.002 0.000 0.266 116 T C -0.454 174.203 174.700 -0.071 0.000 1.050 116 T CA 2.222 64.301 62.100 -0.035 0.000 1.163 116 T CB -1.245 67.634 68.868 0.017 0.000 0.861 116 T HN 0.286 nan 8.240 nan 0.000 0.443 117 P HA -0.155 nan 4.420 nan 0.000 0.216 117 P C 1.123 178.458 177.300 0.058 0.000 1.153 117 P CA 1.353 64.436 63.100 -0.029 0.000 0.858 117 P CB -0.302 31.375 31.700 -0.038 0.000 0.789 118 W N 0.721 121.968 121.300 -0.088 0.000 2.304 118 W HA -0.115 4.546 4.660 0.001 0.000 0.315 118 W C 2.848 179.232 176.519 -0.225 0.000 1.233 118 W CA 1.231 58.510 57.345 -0.111 0.000 1.261 118 W CB -2.020 27.460 29.460 0.033 0.000 1.150 118 W HN 0.018 nan 8.180 nan 0.000 0.494 119 A N 0.554 123.348 122.820 -0.044 0.000 1.940 119 A HA -0.242 4.079 4.320 0.002 0.000 0.219 119 A C 1.868 178.990 177.584 -0.770 0.000 1.176 119 A CA 2.116 53.900 52.037 -0.423 0.000 0.631 119 A CB -0.979 17.674 19.000 -0.579 0.000 0.814 119 A HN 0.590 nan 8.150 nan 0.000 0.446 120 Q N -1.556 117.885 119.800 -0.598 0.000 2.280 120 Q HA 0.214 4.555 4.340 0.002 0.000 0.202 120 Q C 0.901 176.820 176.000 -0.134 0.000 0.903 120 Q CA 0.117 55.682 55.803 -0.397 0.000 0.948 120 Q CB 0.116 28.789 28.738 -0.108 0.000 1.058 120 Q HN 0.605 nan 8.270 nan 0.000 0.493 121 R N -0.149 120.260 120.500 -0.152 0.000 2.535 121 R HA 0.220 4.561 4.340 0.002 0.000 0.323 121 R C 0.309 176.515 176.300 -0.157 0.000 0.979 121 R CA 0.368 56.396 56.100 -0.121 0.000 1.120 121 R CB 1.305 31.532 30.300 -0.121 0.000 1.306 121 R HN 0.414 nan 8.270 nan 0.000 0.540 122 G N 0.754 109.469 108.800 -0.142 0.000 2.148 122 G HA2 -0.210 3.751 3.960 0.002 0.000 0.203 122 G HA3 -0.210 3.751 3.960 0.002 0.000 0.203 122 G C -0.127 174.687 174.900 -0.142 0.000 0.993 122 G CA -0.334 44.698 45.100 -0.113 0.000 0.661 122 G HN 0.089 nan 8.290 nan 0.000 0.518 123 V N 1.737 121.550 119.914 -0.169 0.000 2.334 123 V HA 0.538 4.659 4.120 0.002 0.000 0.267 123 V C 0.564 176.645 176.094 -0.021 0.000 1.040 123 V CA -0.657 61.564 62.300 -0.132 0.000 0.866 123 V CB 1.305 33.013 31.823 -0.192 0.000 1.019 123 V HN 0.476 nan 8.190 nan 0.000 0.468 124 L N 7.472 128.708 121.223 0.021 0.000 2.407 124 L HA 0.355 4.696 4.340 0.002 0.000 0.282 124 L C -0.022 176.877 176.870 0.047 0.000 1.110 124 L CA 0.492 55.372 54.840 0.067 0.000 0.863 124 L CB 0.215 42.369 42.059 0.158 0.000 1.207 124 L HN 0.541 nan 8.230 nan 0.000 0.454 125 L N 6.716 127.964 121.223 0.043 0.000 2.422 125 L HA 0.269 4.610 4.340 0.002 0.000 0.256 125 L C -0.408 176.430 176.870 -0.052 0.000 1.202 125 L CA -0.358 54.519 54.840 0.063 0.000 1.119 125 L CB 0.210 42.348 42.059 0.132 0.000 1.383 125 L HN 0.523 nan 8.230 nan 0.000 0.411 126 L N 2.414 123.589 121.223 -0.080 0.000 2.264 126 L HA 0.416 4.757 4.340 0.002 0.000 0.289 126 L C 0.138 176.913 176.870 -0.158 0.000 1.044 126 L CA 0.064 54.793 54.840 -0.184 0.000 0.807 126 L CB 0.652 42.623 42.059 -0.146 0.000 1.192 126 L HN 0.314 nan 8.230 nan 0.000 0.425 127 N N 3.461 122.021 118.700 -0.234 0.000 2.503 127 N HA 0.227 4.968 4.740 0.002 0.000 0.267 127 N C 0.832 176.237 175.510 -0.174 0.000 1.214 127 N CA -0.262 52.648 53.050 -0.233 0.000 0.959 127 N CB 1.146 39.452 38.487 -0.300 0.000 1.142 127 N HN 0.531 nan 8.380 nan 0.000 0.455 128 R N 0.191 120.622 120.500 -0.115 0.000 2.153 128 R HA 0.094 4.435 4.340 0.002 0.000 0.218 128 R C -0.229 176.053 176.300 -0.031 0.000 1.072 128 R CA 0.656 56.732 56.100 -0.040 0.000 0.990 128 R CB 0.253 30.551 30.300 -0.003 0.000 0.889 128 R HN 0.278 nan 8.270 nan 0.000 0.452 129 V N 1.736 121.592 119.914 -0.097 0.000 2.444 129 V HA 0.168 4.289 4.120 0.002 0.000 0.294 129 V C 1.055 176.924 176.094 -0.374 0.000 1.022 129 V CA -0.305 61.941 62.300 -0.090 0.000 0.850 129 V CB 2.003 33.854 31.823 0.047 0.000 0.992 129 V HN 0.110 nan 8.190 nan 0.000 0.426 130 L N 2.925 123.566 121.223 -0.971 0.000 2.341 130 L HA 0.113 4.454 4.340 0.002 0.000 0.214 130 L C 1.262 177.809 176.870 -0.538 0.000 1.115 130 L CA 0.885 55.144 54.840 -0.969 0.000 0.820 130 L CB -0.069 41.080 42.059 -1.516 0.000 0.944 130 L HN 0.862 nan 8.230 nan 0.000 0.452 131 T N -3.042 111.361 114.554 -0.252 0.000 2.910 131 T HA 0.684 5.035 4.350 0.002 0.000 0.287 131 T C -0.681 174.028 174.700 0.015 0.000 1.050 131 T CA -0.757 61.390 62.100 0.077 0.000 1.011 131 T CB 2.717 71.803 68.868 0.364 0.000 1.195 131 T HN -0.181 nan 8.240 nan 0.000 0.540 132 V N 0.067 119.865 119.914 -0.192 0.000 3.036 132 V HA 0.613 4.734 4.120 0.002 0.000 0.288 132 V C -1.010 174.820 176.094 -0.439 0.000 1.407 132 V CA -1.027 60.966 62.300 -0.513 0.000 0.983 132 V CB 2.160 33.866 31.823 -0.196 0.000 1.128 132 V HN 1.279 nan 8.190 nan 0.000 0.439 133 R N 6.720 126.925 120.500 -0.492 0.000 2.489 133 R HA 0.400 4.741 4.340 0.002 0.000 0.287 133 R C -2.477 173.794 176.300 -0.048 0.000 1.053 133 R CA -0.786 55.261 56.100 -0.087 0.000 1.036 133 R CB 0.792 31.135 30.300 0.071 0.000 0.966 133 R HN 0.561 nan 8.270 nan 0.000 0.432 134 P HA -0.119 nan 4.420 nan 0.000 0.263 134 P C -0.323 176.967 177.300 -0.017 0.000 1.168 134 P CA 0.961 64.050 63.100 -0.018 0.000 0.759 134 P CB 0.516 32.206 31.700 -0.017 0.000 0.782 135 S N 0.407 116.092 115.700 -0.025 0.000 2.868 135 S HA -0.253 4.218 4.470 0.002 0.000 0.270 135 S C 0.379 174.973 174.600 -0.010 0.000 1.300 135 S CA 1.619 59.806 58.200 -0.022 0.000 1.362 135 S CB -1.970 61.218 63.200 -0.019 0.000 1.685 135 S HN 0.667 nan 8.310 nan 0.000 0.682 136 N N 1.854 120.549 118.700 -0.007 0.000 3.112 136 N HA 0.325 5.066 4.740 0.002 0.000 0.270 136 N C -2.866 172.644 175.510 -0.001 0.000 1.385 136 N CA -1.426 51.627 53.050 0.006 0.000 0.986 136 N CB 0.715 39.218 38.487 0.027 0.000 1.261 136 N HN 0.279 nan 8.380 nan 0.000 0.495 137 P HA -0.055 nan 4.420 nan 0.000 0.263 137 P C 0.419 177.721 177.300 0.004 0.000 1.175 137 P CA 0.615 63.709 63.100 -0.009 0.000 0.761 137 P CB 0.861 32.558 31.700 -0.006 0.000 0.794 138 A N 2.550 125.371 122.820 0.001 0.000 3.201 138 A HA -0.235 4.086 4.320 0.002 0.000 0.260 138 A C 1.760 179.392 177.584 0.080 0.000 1.222 138 A CA 1.461 53.517 52.037 0.031 0.000 1.124 138 A CB -2.951 16.062 19.000 0.022 0.000 1.155 138 A HN 0.625 nan 8.150 nan 0.000 0.924 139 S N -1.211 114.540 115.700 0.085 0.000 2.469 139 S HA -0.114 4.356 4.470 0.002 0.000 0.238 139 S C 0.942 175.789 174.600 0.412 0.000 0.998 139 S CA 1.451 59.764 58.200 0.187 0.000 0.957 139 S CB -0.747 62.549 63.200 0.161 0.000 0.764 139 S HN 0.859 nan 8.310 nan 0.000 0.514 140 H N 0.331 119.493 119.070 0.153 0.000 2.528 140 H HA 0.332 4.889 4.556 0.002 0.000 0.282 140 H C 0.583 175.994 175.328 0.138 0.000 1.097 140 H CA -0.805 55.362 56.048 0.198 0.000 1.121 140 H CB 0.428 30.405 29.762 0.359 0.000 1.590 140 H HN 0.305 nan 8.280 nan 0.000 0.553 141 R N 0.590 121.207 120.500 0.196 0.000 2.679 141 R HA 0.075 4.416 4.340 0.002 0.000 0.268 141 R C 1.080 177.417 176.300 0.062 0.000 1.044 141 R CA 1.064 57.235 56.100 0.117 0.000 1.105 141 R CB 0.198 30.544 30.300 0.077 0.000 0.989 141 R HN 0.427 nan 8.270 nan 0.000 0.447 142 G N 2.927 111.754 108.800 0.045 0.000 2.200 142 G HA2 -0.354 3.607 3.960 0.002 0.000 0.268 142 G HA3 -0.354 3.607 3.960 0.002 0.000 0.268 142 G C 0.665 175.521 174.900 -0.073 0.000 0.986 142 G CA 1.011 46.108 45.100 -0.005 0.000 0.677 142 G HN 0.630 nan 8.290 nan 0.000 0.532 143 K N -0.033 120.303 120.400 -0.106 0.000 2.458 143 K HA 0.441 4.762 4.320 0.002 0.000 0.194 143 K C 1.924 178.280 176.600 -0.406 0.000 1.024 143 K CA 1.303 57.390 56.287 -0.334 0.000 1.108 143 K CB -0.203 32.020 32.500 -0.462 0.000 0.846 143 K HN 1.184 nan 8.250 nan 0.000 0.518 144 G N -1.298 107.377 108.800 -0.208 0.000 2.480 144 G HA2 -0.220 3.741 3.960 0.002 0.000 0.193 144 G HA3 -0.220 3.741 3.960 0.002 0.000 0.193 144 G C 1.063 175.917 174.900 -0.076 0.000 1.004 144 G CA -0.082 44.906 45.100 -0.187 0.000 0.696 144 G HN 0.329 nan 8.290 nan 0.000 0.478 145 W N 1.264 122.562 121.300 -0.003 0.000 2.358 145 W HA 0.184 4.845 4.660 0.002 0.000 0.303 145 W C 2.487 179.029 176.519 0.037 0.000 1.208 145 W CA 1.318 58.683 57.345 0.033 0.000 1.274 145 W CB 0.074 29.562 29.460 0.046 0.000 1.138 145 W HN 0.337 nan 8.180 nan 0.000 0.515 146 E N 0.427 120.794 120.200 0.278 0.000 2.086 146 E HA -0.283 4.068 4.350 0.002 0.000 0.200 146 E C 2.187 178.874 176.600 0.144 0.000 1.012 146 E CA 2.019 58.522 56.400 0.171 0.000 0.812 146 E CB -0.953 28.811 29.700 0.108 0.000 0.743 146 E HN 0.234 nan 8.360 nan 0.000 0.453 147 A N 0.485 123.372 122.820 0.111 0.000 1.915 147 A HA -0.271 4.050 4.320 0.002 0.000 0.220 147 A C 2.485 180.139 177.584 0.118 0.000 1.198 147 A CA 2.087 54.174 52.037 0.083 0.000 0.647 147 A CB -0.978 18.044 19.000 0.036 0.000 0.825 147 A HN 0.160 nan 8.150 nan 0.000 0.456 148 V N 0.218 120.242 119.914 0.184 0.000 2.229 148 V HA -0.242 3.879 4.120 0.002 0.000 0.243 148 V C 3.005 179.234 176.094 0.225 0.000 1.042 148 V CA 2.550 64.978 62.300 0.212 0.000 1.000 148 V CB -1.697 30.345 31.823 0.364 0.000 0.637 148 V HN 0.831 nan 8.190 nan 0.000 0.446 149 T N -1.412 113.300 114.554 0.265 0.000 2.737 149 T HA -0.306 4.045 4.350 0.002 0.000 0.269 149 T C 1.646 176.464 174.700 0.197 0.000 1.040 149 T CA 2.066 64.308 62.100 0.237 0.000 1.142 149 T CB -0.546 68.407 68.868 0.141 0.000 0.861 149 T HN 0.585 nan 8.240 nan 0.000 0.456 150 E N -0.043 120.250 120.200 0.156 0.000 2.051 150 E HA -0.121 4.230 4.350 0.002 0.000 0.192 150 E C 2.606 179.288 176.600 0.136 0.000 0.991 150 E CA 1.295 57.771 56.400 0.126 0.000 0.799 150 E CB -0.468 29.289 29.700 0.095 0.000 0.748 150 E HN 0.623 nan 8.360 nan 0.000 0.449 151 C N 0.802 120.179 119.300 0.130 0.000 2.429 151 C HA -0.119 4.342 4.460 0.002 0.000 0.277 151 C C 2.889 177.987 174.990 0.180 0.000 1.262 151 C CA 1.051 60.140 59.018 0.117 0.000 1.733 151 C CB -1.024 26.762 27.740 0.078 0.000 2.010 151 C HN 0.499 nan 8.230 nan 0.000 0.483 152 A N 1.026 123.998 122.820 0.255 0.000 1.869 152 A HA -0.195 4.125 4.320 0.002 0.000 0.218 152 A C 2.086 179.940 177.584 0.449 0.000 1.203 152 A CA 2.443 54.761 52.037 0.469 0.000 0.638 152 A CB -0.862 18.487 19.000 0.582 0.000 0.831 152 A HN 0.679 nan 8.150 nan 0.000 0.450 153 I N -1.460 119.296 120.570 0.310 0.000 2.113 153 I HA -0.284 3.887 4.170 0.002 0.000 0.238 153 I C 2.787 179.016 176.117 0.187 0.000 1.070 153 I CA 1.744 63.185 61.300 0.234 0.000 1.332 153 I CB -0.604 37.493 38.000 0.161 0.000 1.044 153 I HN 0.310 nan 8.210 nan 0.000 0.402 154 R N 0.781 121.370 120.500 0.149 0.000 2.119 154 R HA -0.234 4.107 4.340 0.002 0.000 0.246 154 R C 2.447 178.824 176.300 0.129 0.000 1.146 154 R CA 1.808 57.976 56.100 0.113 0.000 0.962 154 R CB -0.518 29.834 30.300 0.086 0.000 0.863 154 R HN 0.457 nan 8.270 nan 0.000 0.442 155 A N 0.975 123.896 122.820 0.168 0.000 1.877 155 A HA -0.158 4.163 4.320 0.002 0.000 0.216 155 A C 2.182 179.969 177.584 0.339 0.000 1.186 155 A CA 1.163 53.311 52.037 0.186 0.000 0.620 155 A CB -0.545 18.512 19.000 0.094 0.000 0.822 155 A HN 0.222 nan 8.150 nan 0.000 0.443 156 L N -0.829 120.600 121.223 0.344 0.000 2.012 156 L HA -0.238 4.103 4.340 0.002 0.000 0.210 156 L C 3.141 180.040 176.870 0.049 0.000 1.073 156 L CA 1.187 56.108 54.840 0.135 0.000 0.748 156 L CB -0.554 41.565 42.059 0.100 0.000 0.891 156 L HN 0.465 nan 8.230 nan 0.000 0.431 157 A N -0.169 122.697 122.820 0.076 0.000 1.940 157 A HA -0.229 4.092 4.320 0.002 0.000 0.219 157 A C 2.455 180.063 177.584 0.039 0.000 1.176 157 A CA 1.861 53.924 52.037 0.044 0.000 0.631 157 A CB -0.681 18.349 19.000 0.051 0.000 0.814 157 A HN 0.459 nan 8.150 nan 0.000 0.446 158 A N -0.141 122.720 122.820 0.068 0.000 1.969 158 A HA -0.001 4.320 4.320 0.002 0.000 0.218 158 A C 1.468 179.079 177.584 0.046 0.000 1.169 158 A CA 0.467 52.538 52.037 0.056 0.000 0.635 158 A CB -0.294 18.744 19.000 0.064 0.000 0.810 158 A HN 0.614 nan 8.150 nan 0.000 0.445 159 R N -1.212 119.320 120.500 0.053 0.000 2.817 159 R HA 0.237 4.578 4.340 0.002 0.000 0.264 159 R C 1.367 177.660 176.300 -0.011 0.000 1.009 159 R CA 0.124 56.236 56.100 0.021 0.000 1.133 159 R CB 0.178 30.441 30.300 -0.060 0.000 1.013 159 R HN 0.262 nan 8.270 nan 0.000 0.453 160 A N 1.620 124.431 122.820 -0.015 0.000 2.015 160 A HA 0.018 4.339 4.320 0.002 0.000 0.219 160 A C 1.041 178.602 177.584 -0.038 0.000 1.163 160 A CA 1.166 53.191 52.037 -0.021 0.000 0.646 160 A CB -0.245 18.746 19.000 -0.016 0.000 0.806 160 A HN 0.773 nan 8.150 nan 0.000 0.448 161 A N 0.567 123.349 122.820 -0.063 0.000 2.407 161 A HA 0.540 4.861 4.320 0.002 0.000 0.248 161 A C -2.486 175.052 177.584 -0.076 0.000 1.082 161 A CA -1.231 50.758 52.037 -0.080 0.000 0.785 161 A CB -0.220 18.706 19.000 -0.123 0.000 1.020 161 A HN 0.241 nan 8.150 nan 0.000 0.489 162 P HA 0.480 nan 4.420 nan 0.000 0.278 162 P C -0.965 176.296 177.300 -0.066 0.000 1.238 162 P CA -0.280 62.788 63.100 -0.054 0.000 0.794 162 P CB 0.840 32.515 31.700 -0.041 0.000 0.955 163 L N 3.056 124.247 121.223 -0.053 0.000 2.431 163 L HA 0.562 4.903 4.340 0.002 0.000 0.266 163 L C -1.498 175.351 176.870 -0.035 0.000 0.978 163 L CA -0.727 54.081 54.840 -0.053 0.000 0.822 163 L CB 2.263 44.289 42.059 -0.054 0.000 1.310 163 L HN 0.055 nan 8.230 nan 0.000 0.409 164 V N 4.187 124.081 119.914 -0.033 0.000 2.417 164 V HA 0.844 4.965 4.120 0.002 0.000 0.291 164 V C 0.208 176.281 176.094 -0.035 0.000 1.024 164 V CA -0.253 62.032 62.300 -0.026 0.000 0.861 164 V CB 1.214 33.031 31.823 -0.011 0.000 0.985 164 V HN 0.969 nan 8.190 nan 0.000 0.436 165 A N 6.691 129.486 122.820 -0.042 0.000 2.271 165 A HA 0.820 5.141 4.320 0.002 0.000 0.317 165 A C -0.368 177.151 177.584 -0.108 0.000 1.245 165 A CA -0.533 51.467 52.037 -0.062 0.000 0.857 165 A CB 0.603 19.582 19.000 -0.036 0.000 1.175 165 A HN 1.012 nan 8.150 nan 0.000 0.512 166 I N 1.051 121.503 120.570 -0.198 0.000 2.336 166 I HA 0.680 4.851 4.170 0.002 0.000 0.292 166 I C -1.728 174.128 176.117 -0.435 0.000 0.991 166 I CA -0.787 60.319 61.300 -0.324 0.000 1.227 166 I CB 1.200 38.939 38.000 -0.435 0.000 1.366 166 I HN 0.322 nan 8.210 nan 0.000 0.466 167 L N 8.025 129.082 121.223 -0.276 0.000 2.366 167 L HA 0.427 4.768 4.340 0.002 0.000 0.266 167 L C -1.003 175.894 176.870 0.045 0.000 1.010 167 L CA -0.195 54.570 54.840 -0.125 0.000 0.879 167 L CB 0.940 42.986 42.059 -0.022 0.000 1.228 167 L HN 0.581 nan 8.230 nan 0.000 0.439 168 W N 4.036 125.336 121.300 -0.001 0.000 2.342 168 W HA 0.650 5.311 4.660 0.002 0.000 0.310 168 W C 0.887 177.457 176.519 0.085 0.000 1.128 168 W CA -0.567 56.742 57.345 -0.059 0.000 1.322 168 W CB 0.898 30.183 29.460 -0.291 0.000 1.251 168 W HN 0.682 nan 8.180 nan 0.000 0.439 169 G N 2.776 111.757 108.800 0.302 0.000 2.663 169 G HA2 -0.210 3.751 3.960 0.002 0.000 0.686 169 G HA3 -0.210 3.751 3.960 0.002 0.000 0.686 169 G C 0.634 175.630 174.900 0.159 0.000 1.246 169 G CA -0.915 44.333 45.100 0.247 0.000 0.795 169 G HN 0.366 nan 8.290 nan 0.000 0.627 170 R N 0.351 120.916 120.500 0.109 0.000 2.115 170 R HA -0.020 4.321 4.340 0.002 0.000 0.226 170 R C 2.204 178.546 176.300 0.070 0.000 1.100 170 R CA 1.478 57.624 56.100 0.077 0.000 0.980 170 R CB -0.791 29.541 30.300 0.055 0.000 0.875 170 R HN 0.819 nan 8.270 nan 0.000 0.445 171 D N 0.701 121.143 120.400 0.071 0.000 2.149 171 D HA -0.191 4.450 4.640 0.002 0.000 0.194 171 D C 1.503 177.843 176.300 0.066 0.000 1.001 171 D CA 1.697 55.733 54.000 0.059 0.000 0.849 171 D CB 0.254 41.085 40.800 0.052 0.000 0.939 171 D HN 0.167 nan 8.370 nan 0.000 0.449 172 A N 0.389 123.264 122.820 0.091 0.000 1.902 172 A HA -0.124 4.197 4.320 0.002 0.000 0.217 172 A C 2.537 180.155 177.584 0.058 0.000 1.181 172 A CA 1.913 53.998 52.037 0.080 0.000 0.623 172 A CB -0.693 18.370 19.000 0.104 0.000 0.818 172 A HN 0.300 nan 8.150 nan 0.000 0.443 173 S N 0.047 115.784 115.700 0.061 0.000 2.387 173 S HA -0.196 4.275 4.470 0.002 0.000 0.230 173 S C 2.097 176.720 174.600 0.038 0.000 1.035 173 S CA 1.968 60.196 58.200 0.047 0.000 1.014 173 S CB -0.873 62.357 63.200 0.049 0.000 0.836 173 S HN 0.914 nan 8.310 nan 0.000 0.466 174 T N 0.064 114.642 114.554 0.040 0.000 2.969 174 T HA -0.070 4.281 4.350 0.002 0.000 0.271 174 T C 1.181 175.902 174.700 0.035 0.000 1.127 174 T CA 0.898 63.019 62.100 0.035 0.000 1.102 174 T CB -0.371 68.518 68.868 0.035 0.000 0.855 174 T HN 0.189 nan 8.240 nan 0.000 0.536 175 L N -0.148 121.097 121.223 0.037 0.000 2.607 175 L HA 0.446 4.787 4.340 0.002 0.000 0.228 175 L C 2.279 179.168 176.870 0.033 0.000 1.123 175 L CA 0.459 55.322 54.840 0.038 0.000 0.890 175 L CB -0.351 41.734 42.059 0.042 0.000 1.103 175 L HN 0.192 nan 8.230 nan 0.000 0.468 176 K N 1.280 121.697 120.400 0.028 0.000 1.978 176 K HA -0.133 4.188 4.320 0.002 0.000 0.214 176 K C -0.518 176.095 176.600 0.022 0.000 1.049 176 K CA 1.792 58.093 56.287 0.022 0.000 0.939 176 K CB -0.936 31.577 32.500 0.021 0.000 0.721 176 K HN 0.138 nan 8.250 nan 0.000 0.441 177 P HA -0.243 nan 4.420 nan 0.000 0.217 177 P C 1.380 178.695 177.300 0.025 0.000 1.148 177 P CA 1.618 64.731 63.100 0.022 0.000 0.834 177 P CB -0.129 31.584 31.700 0.021 0.000 0.783 178 M N -0.306 119.312 119.600 0.031 0.000 2.394 178 M HA -0.011 4.470 4.480 0.002 0.000 0.264 178 M C 0.724 177.049 176.300 0.041 0.000 1.073 178 M CA 1.079 56.403 55.300 0.039 0.000 1.111 178 M CB -0.326 32.302 32.600 0.047 0.000 1.401 178 M HN -0.158 nan 8.290 nan 0.000 0.448 179 L N 0.084 121.329 121.223 0.035 0.000 2.360 179 L HA 0.652 4.993 4.340 0.002 0.000 0.265 179 L C -0.045 176.838 176.870 0.022 0.000 1.066 179 L CA -0.996 53.863 54.840 0.032 0.000 0.929 179 L CB 0.014 42.090 42.059 0.029 0.000 1.306 179 L HN -0.033 nan 8.230 nan 0.000 0.434 180 A N 2.735 125.568 122.820 0.022 0.000 2.550 180 A HA 0.332 4.653 4.320 0.002 0.000 0.263 180 A C 1.195 178.786 177.584 0.011 0.000 1.065 180 A CA 0.484 52.531 52.037 0.016 0.000 0.786 180 A CB -0.044 18.966 19.000 0.016 0.000 0.985 180 A HN 1.027 nan 8.150 nan 0.000 0.518 181 A N 3.775 126.600 122.820 0.008 0.000 3.046 181 A HA 0.433 4.754 4.320 0.002 0.000 0.259 181 A C 1.489 179.074 177.584 0.002 0.000 1.843 181 A CA 0.414 52.454 52.037 0.004 0.000 1.451 181 A CB -1.000 18.002 19.000 0.003 0.000 1.025 181 A HN 1.226 nan 8.150 nan 0.000 0.625 182 G N 1.400 110.202 108.800 0.003 0.000 2.551 182 G HA2 -0.156 3.805 3.960 0.002 0.000 0.214 182 G HA3 -0.156 3.805 3.960 0.002 0.000 0.214 182 G C 1.063 175.961 174.900 -0.004 0.000 1.250 182 G CA 0.796 45.896 45.100 0.000 0.000 0.825 182 G HN 0.723 nan 8.290 nan 0.000 0.549 183 N N -0.539 118.158 118.700 -0.006 0.000 2.203 183 N HA 0.099 4.840 4.740 0.002 0.000 0.207 183 N C -0.205 175.296 175.510 -0.015 0.000 1.130 183 N CA -0.248 52.794 53.050 -0.012 0.000 0.861 183 N CB -0.342 38.135 38.487 -0.017 0.000 1.005 183 N HN 0.172 nan 8.380 nan 0.000 0.507 184 C N 1.177 120.471 119.300 -0.010 0.000 2.319 184 C HA 0.654 5.115 4.460 0.002 0.000 0.335 184 C C 0.348 175.333 174.990 -0.009 0.000 1.274 184 C CA -0.897 58.115 59.018 -0.011 0.000 1.806 184 C CB 1.002 28.740 27.740 -0.003 0.000 2.329 184 C HN 0.067 nan 8.230 nan 0.000 0.524 185 V N 2.879 122.786 119.914 -0.012 0.000 2.495 185 V HA 0.750 4.871 4.120 0.002 0.000 0.298 185 V C 0.316 176.401 176.094 -0.016 0.000 1.031 185 V CA -0.282 62.011 62.300 -0.011 0.000 0.871 185 V CB 1.498 33.314 31.823 -0.012 0.000 0.988 185 V HN 1.055 nan 8.190 nan 0.000 0.432 186 A N 6.073 128.885 122.820 -0.013 0.000 2.317 186 A HA 0.916 5.237 4.320 0.002 0.000 0.327 186 A C -0.460 177.113 177.584 -0.018 0.000 1.178 186 A CA -0.572 51.453 52.037 -0.019 0.000 0.817 186 A CB 0.786 19.780 19.000 -0.009 0.000 1.189 186 A HN 1.081 nan 8.150 nan 0.000 0.489 187 I N -0.298 120.253 120.570 -0.031 0.000 2.410 187 I HA 0.674 4.845 4.170 0.002 0.000 0.286 187 I C -0.567 175.546 176.117 -0.006 0.000 1.009 187 I CA -0.413 60.875 61.300 -0.020 0.000 1.111 187 I CB 1.672 39.654 38.000 -0.031 0.000 1.262 187 I HN 0.602 nan 8.210 nan 0.000 0.443 188 E N 4.505 124.721 120.200 0.027 0.000 2.222 188 E HA 0.771 5.122 4.350 0.002 0.000 0.267 188 E C -0.712 175.956 176.600 0.113 0.000 0.963 188 E CA -0.753 55.687 56.400 0.067 0.000 0.837 188 E CB 2.053 31.788 29.700 0.057 0.000 1.183 188 E HN 0.859 nan 8.360 nan 0.000 0.403 189 S N 0.390 116.200 115.700 0.184 0.000 2.578 189 S HA 0.462 4.933 4.470 0.002 0.000 0.272 189 S C -3.028 171.672 174.600 0.167 0.000 1.145 189 S CA -1.550 56.755 58.200 0.174 0.000 0.835 189 S CB 1.088 64.415 63.200 0.211 0.000 1.104 189 S HN 0.119 nan 8.310 nan 0.000 0.458 190 P HA 0.157 nan 4.420 nan 0.000 0.269 190 P C -0.458 176.829 177.300 -0.022 0.000 1.217 190 P CA -0.012 63.128 63.100 0.067 0.000 0.783 190 P CB 0.155 31.881 31.700 0.044 0.000 0.898 191 H N 4.133 123.136 119.070 -0.112 0.000 2.732 191 H HA 0.045 4.602 4.556 0.002 0.000 0.351 191 H C -1.329 173.670 175.328 -0.550 0.000 1.090 191 H CA -1.439 54.471 56.048 -0.230 0.000 1.431 191 H CB 0.743 30.459 29.762 -0.076 0.000 1.447 191 H HN 0.272 nan 8.280 nan 0.000 0.582 192 P HA -0.128 nan 4.420 nan 0.000 0.231 192 P C 0.590 177.568 177.300 -0.538 0.000 1.158 192 P CA 0.384 62.592 63.100 -1.486 0.000 0.763 192 P CB 0.033 30.535 31.700 -1.997 0.000 0.805 193 S N 1.261 117.015 115.700 0.089 0.000 2.573 193 S HA -0.008 4.463 4.470 0.002 0.000 0.297 193 S C -1.112 173.470 174.600 -0.031 0.000 1.280 193 S CA -0.742 57.514 58.200 0.094 0.000 1.061 193 S CB -0.011 63.245 63.200 0.094 0.000 0.812 193 S HN -0.060 nan 8.310 nan 0.000 0.500 194 P HA -0.172 nan 4.420 nan 0.000 0.218 194 P C 1.468 178.793 177.300 0.041 0.000 1.152 194 P CA 0.944 64.070 63.100 0.043 0.000 0.857 194 P CB 0.005 31.743 31.700 0.063 0.000 0.787 195 L N -0.840 120.398 121.223 0.024 0.000 2.201 195 L HA -0.094 4.247 4.340 0.002 0.000 0.212 195 L C 1.817 178.700 176.870 0.023 0.000 1.105 195 L CA 2.239 57.094 54.840 0.024 0.000 0.775 195 L CB -0.615 41.450 42.059 0.011 0.000 0.913 195 L HN 0.024 nan 8.230 nan 0.000 0.440 196 S N -2.737 112.966 115.700 0.005 0.000 2.604 196 S HA 0.333 4.804 4.470 0.002 0.000 0.235 196 S C 1.894 176.477 174.600 -0.027 0.000 1.043 196 S CA 0.091 58.292 58.200 0.002 0.000 0.997 196 S CB -0.146 63.060 63.200 0.009 0.000 0.956 196 S HN 0.303 nan 8.310 nan 0.000 0.535 197 A N 3.212 125.975 122.820 -0.095 0.000 1.873 197 A HA -0.108 4.213 4.320 0.002 0.000 0.218 197 A C 2.427 179.955 177.584 -0.094 0.000 1.193 197 A CA 2.420 54.294 52.037 -0.273 0.000 0.629 197 A CB -1.489 17.186 19.000 -0.542 0.000 0.826 197 A HN 0.965 nan 8.150 nan 0.000 0.447 198 S N -0.759 115.048 115.700 0.179 0.000 2.474 198 S HA -0.080 4.391 4.470 0.002 0.000 0.235 198 S C 1.564 176.266 174.600 0.170 0.000 0.997 198 S CA 0.736 59.143 58.200 0.345 0.000 0.949 198 S CB -0.346 63.030 63.200 0.294 0.000 0.766 198 S HN 0.491 nan 8.310 nan 0.000 0.517 199 R N 1.198 121.757 120.500 0.097 0.000 2.339 199 R HA 0.156 4.496 4.340 0.002 0.000 0.199 199 R C 1.423 177.759 176.300 0.059 0.000 1.018 199 R CA 0.753 56.893 56.100 0.066 0.000 1.036 199 R CB -0.521 29.807 30.300 0.047 0.000 0.899 199 R HN 0.693 nan 8.270 nan 0.000 0.473 200 G N -0.541 108.299 108.800 0.068 0.000 2.870 200 G HA2 -0.242 3.718 3.960 0.002 0.000 0.216 200 G HA3 -0.242 3.718 3.960 0.002 0.000 0.216 200 G C 0.430 175.354 174.900 0.039 0.000 0.973 200 G CA -0.182 44.947 45.100 0.049 0.000 0.807 200 G HN 0.282 nan 8.290 nan 0.000 0.573 201 F N 1.867 121.717 119.950 -0.166 0.000 2.074 201 F HA 0.490 5.018 4.527 0.001 0.000 0.293 201 F C 0.996 176.667 175.800 -0.214 0.000 1.116 201 F CA -0.202 57.617 58.000 -0.303 0.000 1.212 201 F CB -0.247 38.404 39.000 -0.581 0.000 0.998 201 F HN -0.056 nan 8.300 nan 0.000 0.471 202 F N 1.848 121.612 119.950 -0.311 0.000 2.612 202 F HA 0.326 4.854 4.527 0.002 0.000 0.389 202 F C 1.533 177.175 175.800 -0.263 0.000 1.055 202 F CA 0.679 58.469 58.000 -0.351 0.000 1.232 202 F CB -0.240 38.698 39.000 -0.103 0.000 1.044 202 F HN 0.430 nan 8.300 nan 0.000 0.560 203 G N 1.214 109.964 108.800 -0.084 0.000 2.217 203 G HA2 -0.354 3.607 3.960 0.002 0.000 0.246 203 G HA3 -0.354 3.607 3.960 0.002 0.000 0.246 203 G C 1.341 176.159 174.900 -0.136 0.000 0.990 203 G CA 0.570 45.617 45.100 -0.088 0.000 0.627 203 G HN 0.912 nan 8.290 nan 0.000 0.522 204 S N 0.594 116.163 115.700 -0.218 0.000 2.474 204 S HA 0.046 4.517 4.470 0.002 0.000 0.235 204 S C 1.404 175.886 174.600 -0.197 0.000 0.997 204 S CA 1.287 59.376 58.200 -0.184 0.000 0.949 204 S CB -0.221 62.876 63.200 -0.171 0.000 0.766 204 S HN 0.963 nan 8.310 nan 0.000 0.517 205 R N 0.576 120.924 120.500 -0.253 0.000 3.322 205 R HA -0.105 4.236 4.340 0.002 0.000 0.253 205 R C -1.933 174.203 176.300 -0.273 0.000 0.987 205 R CA 0.946 56.910 56.100 -0.226 0.000 0.666 205 R CB -2.538 27.679 30.300 -0.138 0.000 1.072 205 R HN 0.517 nan 8.270 nan 0.000 0.447 206 P HA -0.126 nan 4.420 nan 0.000 0.220 206 P C 1.310 178.336 177.300 -0.458 0.000 1.152 206 P CA 0.976 63.833 63.100 -0.406 0.000 0.812 206 P CB -0.109 31.363 31.700 -0.380 0.000 0.792 207 F N 1.825 121.560 119.950 -0.359 0.000 2.102 207 F HA -0.149 4.379 4.527 0.002 0.000 0.298 207 F C 2.828 178.485 175.800 -0.238 0.000 1.105 207 F CA 1.883 59.448 58.000 -0.726 0.000 1.239 207 F CB -1.955 36.262 39.000 -1.305 0.000 0.991 207 F HN 0.015 nan 8.300 nan 0.000 0.474 208 S N 0.449 116.135 115.700 -0.024 0.000 2.357 208 S HA -0.119 4.352 4.470 0.002 0.000 0.221 208 S C 2.131 176.753 174.600 0.037 0.000 1.031 208 S CA 0.617 58.840 58.200 0.038 0.000 0.982 208 S CB -0.623 62.564 63.200 -0.022 0.000 0.853 208 S HN 0.284 nan 8.310 nan 0.000 0.458 209 R N 1.503 121.989 120.500 -0.023 0.000 2.096 209 R HA -0.061 4.280 4.340 0.002 0.000 0.240 209 R C 2.782 179.092 176.300 0.017 0.000 1.139 209 R CA 1.437 57.526 56.100 -0.018 0.000 0.952 209 R CB -1.059 29.210 30.300 -0.052 0.000 0.854 209 R HN 0.592 nan 8.270 nan 0.000 0.436 210 A N 1.741 124.582 122.820 0.036 0.000 1.884 210 A HA -0.271 4.050 4.320 0.002 0.000 0.219 210 A C 1.849 179.507 177.584 0.123 0.000 1.197 210 A CA 1.985 54.078 52.037 0.093 0.000 0.637 210 A CB -0.680 18.434 19.000 0.190 0.000 0.827 210 A HN 0.307 nan 8.150 nan 0.000 0.450 211 N N -0.079 118.738 118.700 0.194 0.000 2.043 211 N HA -0.155 4.586 4.740 0.002 0.000 0.193 211 N C 1.686 177.239 175.510 0.071 0.000 1.037 211 N CA 1.799 54.939 53.050 0.150 0.000 0.851 211 N CB -0.508 38.107 38.487 0.215 0.000 1.027 211 N HN 0.706 nan 8.380 nan 0.000 0.422 212 E N 0.386 120.619 120.200 0.056 0.000 2.110 212 E HA -0.112 4.239 4.350 0.002 0.000 0.193 212 E C 2.080 178.690 176.600 0.016 0.000 0.988 212 E CA 0.512 56.928 56.400 0.027 0.000 0.804 212 E CB -0.135 29.574 29.700 0.015 0.000 0.745 212 E HN 0.304 nan 8.360 nan 0.000 0.458 213 L N 0.720 121.954 121.223 0.017 0.000 1.994 213 L HA -0.213 4.128 4.340 0.002 0.000 0.208 213 L C 2.503 179.375 176.870 0.003 0.000 1.071 213 L CA 0.968 55.812 54.840 0.006 0.000 0.745 213 L CB -0.337 41.725 42.059 0.004 0.000 0.892 213 L HN 0.198 nan 8.230 nan 0.000 0.431 214 L N -0.895 120.333 121.223 0.007 0.000 1.990 214 L HA -0.280 4.061 4.340 0.002 0.000 0.213 214 L C 2.523 179.388 176.870 -0.008 0.000 1.072 214 L CA 1.420 56.256 54.840 -0.006 0.000 0.755 214 L CB -0.590 41.464 42.059 -0.009 0.000 0.889 214 L HN 0.110 nan 8.230 nan 0.000 0.432 215 V N 0.055 119.969 119.914 0.001 0.000 2.287 215 V HA -0.249 3.872 4.120 0.002 0.000 0.248 215 V C 2.627 178.719 176.094 -0.003 0.000 1.053 215 V CA 1.986 64.286 62.300 -0.001 0.000 1.027 215 V CB -1.500 30.327 31.823 0.006 0.000 0.646 215 V HN 0.624 nan 8.190 nan 0.000 0.447 216 G N -0.551 108.248 108.800 -0.002 0.000 2.517 216 G HA2 -0.281 3.680 3.960 0.002 0.000 0.222 216 G HA3 -0.281 3.680 3.960 0.002 0.000 0.222 216 G C 1.419 176.314 174.900 -0.007 0.000 1.109 216 G CA 1.165 46.263 45.100 -0.004 0.000 0.746 216 G HN 0.525 nan 8.290 nan 0.000 0.576 217 M N 0.012 119.606 119.600 -0.010 0.000 2.383 217 M HA 0.296 4.777 4.480 0.002 0.000 0.247 217 M C 1.429 177.719 176.300 -0.016 0.000 1.117 217 M CA 0.509 55.801 55.300 -0.013 0.000 0.995 217 M CB 0.846 33.436 32.600 -0.017 0.000 1.480 217 M HN 0.273 nan 8.290 nan 0.000 0.485 218 G N 1.452 110.243 108.800 -0.014 0.000 2.171 218 G HA2 -0.107 3.854 3.960 0.002 0.000 0.238 218 G HA3 -0.107 3.854 3.960 0.002 0.000 0.238 218 G C -0.143 174.745 174.900 -0.020 0.000 1.039 218 G CA 0.102 45.193 45.100 -0.015 0.000 0.759 218 G HN 0.647 nan 8.290 nan 0.000 0.501 219 A N -0.816 121.990 122.820 -0.023 0.000 2.387 219 A HA 0.879 5.200 4.320 0.002 0.000 0.298 219 A C 0.060 177.625 177.584 -0.030 0.000 1.165 219 A CA -0.650 51.368 52.037 -0.032 0.000 0.814 219 A CB 1.118 20.093 19.000 -0.041 0.000 1.357 219 A HN 0.201 nan 8.150 nan 0.000 0.443 220 E N 1.519 121.695 120.200 -0.040 0.000 2.331 220 E HA 0.355 4.706 4.350 0.002 0.000 0.272 220 E C -2.355 174.213 176.600 -0.054 0.000 1.036 220 E CA -1.696 54.679 56.400 -0.041 0.000 0.864 220 E CB 0.636 30.308 29.700 -0.046 0.000 1.035 220 E HN 0.393 nan 8.360 nan 0.000 0.408 221 P HA 0.153 nan 4.420 nan 0.000 0.275 221 P C 0.104 177.322 177.300 -0.137 0.000 1.228 221 P CA -0.465 62.606 63.100 -0.048 0.000 0.786 221 P CB 0.776 32.480 31.700 0.008 0.000 0.927 222 I N 2.591 122.997 120.570 -0.274 0.000 2.754 222 I HA -0.054 4.117 4.170 0.002 0.000 0.285 222 I C 1.871 177.691 176.117 -0.496 0.000 1.166 222 I CA 0.464 61.415 61.300 -0.582 0.000 1.417 222 I CB -0.234 37.010 38.000 -1.261 0.000 1.382 222 I HN 0.495 nan 8.210 nan 0.000 0.588 223 D N 4.074 124.254 120.400 -0.366 0.000 2.103 223 D HA -0.147 4.494 4.640 0.002 0.000 0.199 223 D C 0.579 176.955 176.300 0.127 0.000 0.978 223 D CA 0.795 54.746 54.000 -0.082 0.000 0.829 223 D CB 0.241 41.033 40.800 -0.015 0.000 0.981 223 D HN 0.556 nan 8.370 nan 0.000 0.464 224 W N -0.265 121.136 121.300 0.168 0.000 2.691 224 W HA -0.303 4.358 4.660 0.002 0.000 0.189 224 W C 0.523 177.329 176.519 0.479 0.000 0.641 224 W CA 0.255 57.857 57.345 0.428 0.000 0.606 224 W CB -1.105 28.543 29.460 0.314 0.000 1.649 224 W HN 0.137 nan 8.180 nan 0.000 0.370 225 R N 0.479 121.466 120.500 0.812 0.000 1.592 225 R HA -0.167 4.174 4.340 0.002 0.000 0.402 225 R C -0.366 175.961 176.300 0.045 0.000 1.261 225 R CA 1.112 57.294 56.100 0.137 0.000 0.987 225 R CB -1.106 28.938 30.300 -0.427 0.000 3.043 225 R HN 0.843 nan 8.270 nan 0.000 0.493 226 L N 2.375 123.558 121.223 -0.066 0.000 3.128 226 L HA 0.405 4.746 4.340 0.002 0.000 0.277 226 L C -1.362 175.403 176.870 -0.174 0.000 1.171 226 L CA -0.505 54.230 54.840 -0.176 0.000 1.008 226 L CB -1.362 40.477 42.059 -0.367 0.000 1.442 226 L HN 0.391 nan 8.230 nan 0.000 0.584 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.027 63.100 -0.121 0.000 0.800 227 P CB 0.000 31.656 31.700 -0.073 0.000 0.726