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 3iqv_1_A DATA FIRST_RESID -4 DATA SEQUENCE GAMGSMERAS LIQKAKLAEQ AERYEDMAAF MKGAVEKGEE LSXEERNLLS DATA SEQUENCE VAYKNVVGGQ RAAWRVLSSI EQKSNEEGSE EKGPEVREYR EKVETELQGV DATA SEQUENCE CDTVLGLLDS HLIKEAGDAE SRVFYLKMKG DYYRYLAEVA TGDDKKRIID DATA SEQUENCE SARSAYQEAM DISKKEMPPT NPIRLGLALN FSVFHYEIAN SPEEAISLAK DATA SEQUENCE TTFDEAMADL HTLSEDSYKD STLIMQLLRD NLTLWT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 -4 G C 0.000 174.911 174.900 0.019 0.000 0.946 -4 G CA 0.000 45.109 45.100 0.015 0.000 0.502 -3 A N -0.424 122.407 122.820 0.018 0.000 2.067 -3 A HA 0.163 4.486 4.320 0.004 0.000 0.219 -3 A C 1.961 179.567 177.584 0.037 0.000 1.158 -3 A CA 1.939 53.989 52.037 0.021 0.000 0.661 -3 A CB -0.413 18.594 19.000 0.012 0.000 0.801 -3 A HN 0.388 nan 8.150 nan 0.000 0.452 -2 M N -0.553 119.076 119.600 0.048 0.000 2.495 -2 M HA 0.101 4.583 4.480 0.004 0.000 0.237 -2 M C 1.913 178.246 176.300 0.054 0.000 1.131 -2 M CA 0.566 55.910 55.300 0.072 0.000 1.032 -2 M CB -1.216 31.445 32.600 0.102 0.000 1.513 -2 M HN 0.415 nan 8.290 nan 0.000 0.488 -1 G N 0.095 108.918 108.800 0.038 0.000 2.448 -1 G HA2 -0.144 3.818 3.960 0.004 0.000 0.219 -1 G HA3 -0.144 3.818 3.960 0.004 0.000 0.219 -1 G C 1.590 176.505 174.900 0.026 0.000 1.127 -1 G CA 0.767 45.884 45.100 0.029 0.000 0.766 -1 G HN 0.463 nan 8.290 nan 0.000 0.552 0 S N -0.412 115.304 115.700 0.027 0.000 2.527 0 S HA 0.269 4.742 4.470 0.004 0.000 0.222 0 S C 0.884 175.497 174.600 0.021 0.000 0.985 0 S CA -0.137 58.076 58.200 0.022 0.000 0.921 0 S CB -0.006 63.207 63.200 0.021 0.000 0.772 0 S HN 0.382 nan 8.310 nan 0.000 0.529 1 M N 2.188 121.805 119.600 0.029 0.000 2.264 1 M HA 0.196 4.678 4.480 0.004 0.000 0.352 1 M C -0.408 175.899 176.300 0.011 0.000 1.173 1 M CA -0.515 54.798 55.300 0.021 0.000 1.075 1 M CB 0.781 33.403 32.600 0.036 0.000 1.621 1 M HN -0.031 nan 8.290 nan 0.000 0.457 2 E N 2.930 123.128 120.200 -0.003 0.000 2.437 2 E HA -0.096 4.256 4.350 0.004 0.000 0.263 2 E C 0.573 177.168 176.600 -0.008 0.000 1.030 2 E CA 0.298 56.694 56.400 -0.007 0.000 0.934 2 E CB 0.557 30.248 29.700 -0.016 0.000 0.943 2 E HN 0.690 nan 8.360 nan 0.000 0.444 3 R N 2.479 122.978 120.500 -0.002 0.000 2.096 3 R HA -0.235 4.107 4.340 0.004 0.000 0.240 3 R C 1.914 178.205 176.300 -0.014 0.000 1.139 3 R CA 1.913 58.014 56.100 0.001 0.000 0.952 3 R CB -0.187 30.116 30.300 0.006 0.000 0.854 3 R HN 0.576 nan 8.270 nan 0.000 0.436 4 A N -0.167 122.641 122.820 -0.020 0.000 1.933 4 A HA -0.108 4.214 4.320 0.004 0.000 0.218 4 A C 2.174 179.725 177.584 -0.055 0.000 1.175 4 A CA 1.799 53.818 52.037 -0.030 0.000 0.628 4 A CB -0.367 18.617 19.000 -0.026 0.000 0.814 4 A HN 0.426 nan 8.150 nan 0.000 0.444 5 S N -0.106 115.555 115.700 -0.064 0.000 2.383 5 S HA -0.062 4.410 4.470 0.004 0.000 0.227 5 S C 1.798 176.293 174.600 -0.176 0.000 1.026 5 S CA 1.305 59.441 58.200 -0.105 0.000 0.981 5 S CB -0.425 62.723 63.200 -0.086 0.000 0.818 5 S HN 0.513 nan 8.310 nan 0.000 0.472 6 L N 0.928 122.074 121.223 -0.128 0.000 2.046 6 L HA -0.109 4.233 4.340 0.004 0.000 0.208 6 L C 2.145 178.931 176.870 -0.139 0.000 1.077 6 L CA 1.256 56.010 54.840 -0.143 0.000 0.747 6 L CB -0.564 41.502 42.059 0.012 0.000 0.896 6 L HN 0.297 nan 8.230 nan 0.000 0.432 7 I N -0.997 119.531 120.570 -0.070 0.000 2.315 7 I HA -0.264 3.908 4.170 0.004 0.000 0.248 7 I C 2.576 178.646 176.117 -0.079 0.000 1.117 7 I CA 1.013 62.287 61.300 -0.042 0.000 1.404 7 I CB -0.273 37.719 38.000 -0.013 0.000 1.071 7 I HN 0.291 nan 8.210 nan 0.000 0.419 8 Q N 0.927 120.661 119.800 -0.109 0.000 2.061 8 Q HA -0.234 4.108 4.340 0.004 0.000 0.204 8 Q C 2.195 178.091 176.000 -0.174 0.000 0.984 8 Q CA 1.647 57.381 55.803 -0.115 0.000 0.846 8 Q CB -0.066 28.607 28.738 -0.109 0.000 0.902 8 Q HN 0.443 nan 8.270 nan 0.000 0.421 9 K N 0.002 120.202 120.400 -0.334 0.000 2.148 9 K HA -0.064 4.258 4.320 0.004 0.000 0.204 9 K C 2.073 178.486 176.600 -0.312 0.000 1.050 9 K CA 0.878 56.843 56.287 -0.536 0.000 0.942 9 K CB -0.108 31.650 32.500 -1.235 0.000 0.724 9 K HN 0.143 nan 8.250 nan 0.000 0.446 10 A N 2.118 124.846 122.820 -0.153 0.000 1.908 10 A HA -0.229 4.094 4.320 0.004 0.000 0.218 10 A C 1.879 179.500 177.584 0.062 0.000 1.181 10 A CA 1.632 53.737 52.037 0.113 0.000 0.627 10 A CB -0.295 18.779 19.000 0.123 0.000 0.818 10 A HN 0.207 nan 8.150 nan 0.000 0.445 11 K N -0.451 119.951 120.400 0.002 0.000 2.097 11 K HA 0.014 4.336 4.320 0.004 0.000 0.205 11 K C 1.839 178.436 176.600 -0.006 0.000 1.050 11 K CA 1.240 57.530 56.287 0.005 0.000 0.938 11 K CB -0.353 32.143 32.500 -0.007 0.000 0.718 11 K HN 0.464 nan 8.250 nan 0.000 0.442 12 L N 0.569 121.776 121.223 -0.027 0.000 2.046 12 L HA -0.180 4.162 4.340 0.004 0.000 0.208 12 L C 2.609 179.473 176.870 -0.010 0.000 1.077 12 L CA 1.120 55.946 54.840 -0.023 0.000 0.747 12 L CB -0.613 41.422 42.059 -0.041 0.000 0.896 12 L HN 0.207 nan 8.230 nan 0.000 0.432 13 A N -0.447 122.392 122.820 0.032 0.000 1.902 13 A HA -0.247 4.076 4.320 0.004 0.000 0.217 13 A C 2.328 179.840 177.584 -0.120 0.000 1.181 13 A CA 1.742 53.786 52.037 0.013 0.000 0.623 13 A CB -0.509 18.576 19.000 0.141 0.000 0.818 13 A HN 0.410 nan 8.150 nan 0.000 0.443 14 E N 0.181 120.340 120.200 -0.067 0.000 2.058 14 E HA -0.253 4.099 4.350 0.004 0.000 0.194 14 E C 2.103 178.646 176.600 -0.096 0.000 0.997 14 E CA 1.789 58.139 56.400 -0.083 0.000 0.801 14 E CB -0.317 29.415 29.700 0.053 0.000 0.746 14 E HN 0.776 nan 8.360 nan 0.000 0.450 15 Q N -0.512 119.259 119.800 -0.048 0.000 2.124 15 Q HA -0.087 4.255 4.340 0.004 0.000 0.202 15 Q C 1.924 177.889 176.000 -0.059 0.000 0.977 15 Q CA 1.401 57.184 55.803 -0.033 0.000 0.850 15 Q CB -0.098 28.629 28.738 -0.018 0.000 0.901 15 Q HN 0.277 nan 8.270 nan 0.000 0.429 16 A N 0.520 123.286 122.820 -0.089 0.000 2.238 16 A HA -0.041 4.282 4.320 0.004 0.000 0.208 16 A C 0.126 177.613 177.584 -0.163 0.000 1.177 16 A CA 0.230 52.210 52.037 -0.094 0.000 0.804 16 A CB -0.038 18.922 19.000 -0.066 0.000 0.823 16 A HN 0.416 nan 8.150 nan 0.000 0.482 17 E N -0.650 119.368 120.200 -0.303 0.000 2.476 17 E HA -0.178 4.174 4.350 0.004 0.000 0.251 17 E C -0.562 175.696 176.600 -0.570 0.000 1.130 17 E CA 0.218 56.283 56.400 -0.559 0.000 0.736 17 E CB -0.961 28.649 29.700 -0.151 0.000 1.298 17 E HN 0.458 nan 8.360 nan 0.000 0.400 18 R N 0.631 120.833 120.500 -0.496 0.000 3.436 18 R HA 0.133 4.475 4.340 0.004 0.000 0.247 18 R C 0.158 176.294 176.300 -0.274 0.000 1.434 18 R CA -0.128 55.810 56.100 -0.269 0.000 1.543 18 R CB -0.042 30.177 30.300 -0.135 0.000 1.289 18 R HN 0.258 nan 8.270 nan 0.000 0.664 19 Y N 0.286 120.567 120.300 -0.031 0.000 2.314 19 Y HA -0.118 4.434 4.550 0.002 0.000 0.293 19 Y C 2.358 178.187 175.900 -0.118 0.000 1.129 19 Y CA 0.911 58.978 58.100 -0.056 0.000 1.201 19 Y CB 0.131 38.569 38.460 -0.036 0.000 0.999 19 Y HN 0.444 nan 8.280 nan 0.000 0.541 20 E N 0.472 120.675 120.200 0.005 0.000 2.051 20 E HA -0.223 4.129 4.350 0.004 0.000 0.192 20 E C 1.301 177.791 176.600 -0.183 0.000 0.991 20 E CA 1.611 57.962 56.400 -0.082 0.000 0.799 20 E CB 0.011 29.680 29.700 -0.051 0.000 0.748 20 E HN 0.375 nan 8.360 nan 0.000 0.449 21 D N 0.361 120.636 120.400 -0.208 0.000 2.117 21 D HA -0.193 4.450 4.640 0.004 0.000 0.197 21 D C 1.950 178.000 176.300 -0.417 0.000 0.987 21 D CA 1.004 54.760 54.000 -0.408 0.000 0.829 21 D CB -0.331 40.284 40.800 -0.309 0.000 0.961 21 D HN 0.270 nan 8.370 nan 0.000 0.460 22 M N 0.615 120.143 119.600 -0.119 0.000 2.082 22 M HA -0.240 4.243 4.480 0.004 0.000 0.258 22 M C 2.032 178.303 176.300 -0.048 0.000 1.069 22 M CA 1.921 57.246 55.300 0.042 0.000 1.102 22 M CB 0.029 32.672 32.600 0.071 0.000 1.336 22 M HN 0.025 nan 8.290 nan 0.000 0.404 23 A N -0.008 122.675 122.820 -0.229 0.000 1.902 23 A HA -0.069 4.253 4.320 0.004 0.000 0.217 23 A C 2.273 179.689 177.584 -0.281 0.000 1.181 23 A CA 1.960 53.686 52.037 -0.518 0.000 0.623 23 A CB -1.158 17.230 19.000 -1.019 0.000 0.818 23 A HN 0.668 nan 8.150 nan 0.000 0.443 24 A N -1.052 121.615 122.820 -0.255 0.000 1.933 24 A HA -0.008 4.315 4.320 0.004 0.000 0.218 24 A C 2.039 179.574 177.584 -0.082 0.000 1.175 24 A CA 1.349 53.275 52.037 -0.185 0.000 0.628 24 A CB -0.792 18.026 19.000 -0.304 0.000 0.814 24 A HN 0.536 nan 8.150 nan 0.000 0.444 25 F N -0.938 118.999 119.950 -0.021 0.000 2.134 25 F HA -0.207 4.322 4.527 0.003 0.000 0.299 25 F C 2.606 178.414 175.800 0.013 0.000 1.097 25 F CA 0.899 58.896 58.000 -0.005 0.000 1.264 25 F CB -0.251 38.742 39.000 -0.012 0.000 1.001 25 F HN 0.115 nan 8.300 nan 0.000 0.479 26 M N 0.334 120.049 119.600 0.191 0.000 2.254 26 M HA -0.142 4.340 4.480 0.004 0.000 0.265 26 M C 2.064 178.456 176.300 0.152 0.000 1.066 26 M CA 1.331 56.724 55.300 0.154 0.000 1.123 26 M CB -1.085 31.603 32.600 0.148 0.000 1.388 26 M HN 0.102 nan 8.290 nan 0.000 0.425 27 K N 0.216 120.711 120.400 0.159 0.000 2.032 27 K HA -0.129 4.194 4.320 0.004 0.000 0.209 27 K C 2.001 178.655 176.600 0.090 0.000 1.048 27 K CA 1.752 58.124 56.287 0.141 0.000 0.927 27 K CB -0.426 32.169 32.500 0.159 0.000 0.712 27 K HN 0.340 nan 8.250 nan 0.000 0.441 28 G N 0.375 109.235 108.800 0.098 0.000 2.440 28 G HA2 -0.291 3.671 3.960 0.004 0.000 0.218 28 G HA3 -0.291 3.671 3.960 0.004 0.000 0.218 28 G C 1.581 176.527 174.900 0.076 0.000 1.154 28 G CA 1.039 46.192 45.100 0.089 0.000 0.767 28 G HN 0.472 nan 8.290 nan 0.000 0.552 29 A N 0.099 122.972 122.820 0.087 0.000 1.877 29 A HA 0.070 4.393 4.320 0.004 0.000 0.216 29 A C 2.621 180.235 177.584 0.051 0.000 1.186 29 A CA 1.861 53.936 52.037 0.064 0.000 0.620 29 A CB -0.718 18.323 19.000 0.068 0.000 0.822 29 A HN 0.273 nan 8.150 nan 0.000 0.443 30 V N 0.350 120.297 119.914 0.054 0.000 2.332 30 V HA -0.293 3.829 4.120 0.004 0.000 0.248 30 V C 2.248 178.352 176.094 0.017 0.000 1.055 30 V CA 2.339 64.656 62.300 0.028 0.000 1.038 30 V CB -0.907 30.923 31.823 0.012 0.000 0.651 30 V HN 0.654 nan 8.190 nan 0.000 0.450 31 E N -0.380 119.833 120.200 0.022 0.000 2.472 31 E HA -0.145 4.207 4.350 0.004 0.000 0.200 31 E C 1.984 178.600 176.600 0.026 0.000 1.046 31 E CA 0.245 56.656 56.400 0.019 0.000 0.871 31 E CB -0.032 29.679 29.700 0.017 0.000 0.806 31 E HN 0.462 nan 8.360 nan 0.000 0.533 32 K N -0.533 119.884 120.400 0.028 0.000 2.283 32 K HA -0.068 4.254 4.320 0.004 0.000 0.202 32 K C 1.577 178.191 176.600 0.024 0.000 1.048 32 K CA 1.024 57.326 56.287 0.025 0.000 0.948 32 K CB 0.017 32.530 32.500 0.023 0.000 0.742 32 K HN 0.333 nan 8.250 nan 0.000 0.458 33 G N 1.115 109.931 108.800 0.028 0.000 2.213 33 G HA2 -0.249 3.714 3.960 0.004 0.000 0.236 33 G HA3 -0.249 3.714 3.960 0.004 0.000 0.236 33 G C -0.175 174.739 174.900 0.024 0.000 0.991 33 G CA 0.039 45.158 45.100 0.033 0.000 0.629 33 G HN 0.402 nan 8.290 nan 0.000 0.517 34 E N 1.118 121.330 120.200 0.020 0.000 2.349 34 E HA 0.438 4.791 4.350 0.004 0.000 0.265 34 E C 0.243 176.858 176.600 0.025 0.000 1.064 34 E CA -0.539 55.872 56.400 0.018 0.000 0.886 34 E CB 0.953 30.662 29.700 0.015 0.000 1.036 34 E HN 0.527 nan 8.360 nan 0.000 0.413 35 E N 1.238 121.456 120.200 0.029 0.000 2.422 35 E HA 0.057 4.409 4.350 0.004 0.000 0.260 35 E C -0.341 176.289 176.600 0.050 0.000 1.108 35 E CA 0.093 56.523 56.400 0.049 0.000 0.943 35 E CB 0.565 30.295 29.700 0.051 0.000 0.961 35 E HN 0.234 nan 8.360 nan 0.000 0.443 36 L N 1.787 123.058 121.223 0.080 0.000 2.325 36 L HA 0.195 4.538 4.340 0.004 0.000 0.279 36 L C 0.769 177.642 176.870 0.004 0.000 1.054 36 L CA -0.626 54.246 54.840 0.055 0.000 0.804 36 L CB 1.424 43.539 42.059 0.094 0.000 1.200 36 L HN 0.623 nan 8.230 nan 0.000 0.436 40 E N 1.763 121.943 120.200 -0.033 0.000 2.110 40 E HA -0.096 4.257 4.350 0.004 0.000 0.193 40 E C 1.901 178.500 176.600 -0.003 0.000 0.988 40 E CA 0.950 57.349 56.400 -0.002 0.000 0.804 40 E CB 0.026 29.730 29.700 0.007 0.000 0.745 40 E HN 0.100 nan 8.360 nan 0.000 0.458 41 R N 0.721 121.147 120.500 -0.123 0.000 2.091 41 R HA -0.117 4.225 4.340 0.004 0.000 0.238 41 R C 2.038 178.320 176.300 -0.031 0.000 1.136 41 R CA 1.317 57.269 56.100 -0.246 0.000 0.959 41 R CB -0.277 29.442 30.300 -0.969 0.000 0.856 41 R HN 0.162 nan 8.270 nan 0.000 0.437 42 N N 0.863 119.558 118.700 -0.009 0.000 2.120 42 N HA -0.130 4.612 4.740 0.004 0.000 0.188 42 N C 1.900 177.525 175.510 0.192 0.000 1.024 42 N CA 1.091 54.256 53.050 0.191 0.000 0.852 42 N CB -0.276 38.285 38.487 0.123 0.000 1.003 42 N HN 0.194 nan 8.380 nan 0.000 0.424 43 L N 0.160 121.463 121.223 0.133 0.000 2.046 43 L HA -0.145 4.198 4.340 0.004 0.000 0.208 43 L C 2.280 179.258 176.870 0.181 0.000 1.077 43 L CA 0.651 55.576 54.840 0.141 0.000 0.747 43 L CB -0.502 41.620 42.059 0.104 0.000 0.896 43 L HN 0.135 nan 8.230 nan 0.000 0.432 44 L N -0.557 120.791 121.223 0.208 0.000 2.012 44 L HA -0.246 4.096 4.340 0.004 0.000 0.210 44 L C 2.779 179.854 176.870 0.343 0.000 1.073 44 L CA 2.195 57.200 54.840 0.276 0.000 0.748 44 L CB -0.607 41.627 42.059 0.292 0.000 0.891 44 L HN 0.228 nan 8.230 nan 0.000 0.431 45 S N -1.557 114.369 115.700 0.376 0.000 2.368 45 S HA -0.140 4.332 4.470 0.004 0.000 0.224 45 S C 1.954 176.715 174.600 0.269 0.000 1.029 45 S CA 1.462 59.876 58.200 0.357 0.000 0.988 45 S CB -0.438 62.982 63.200 0.367 0.000 0.838 45 S HN 0.304 nan 8.310 nan 0.000 0.462 46 V N 2.157 122.199 119.914 0.214 0.000 2.358 46 V HA -0.083 4.039 4.120 0.004 0.000 0.246 46 V C 2.898 179.050 176.094 0.095 0.000 1.047 46 V CA 1.640 64.020 62.300 0.132 0.000 1.035 46 V CB -1.378 30.528 31.823 0.137 0.000 0.658 46 V HN 0.622 nan 8.190 nan 0.000 0.452 47 A N -0.761 122.142 122.820 0.138 0.000 1.851 47 A HA -0.248 4.074 4.320 0.004 0.000 0.216 47 A C 2.075 179.649 177.584 -0.018 0.000 1.195 47 A CA 2.131 54.210 52.037 0.070 0.000 0.622 47 A CB -0.871 18.103 19.000 -0.043 0.000 0.831 47 A HN 0.544 nan 8.150 nan 0.000 0.444 48 Y N 0.029 120.402 120.300 0.122 0.000 2.293 48 Y HA -0.134 4.418 4.550 0.004 0.000 0.291 48 Y C 2.390 178.411 175.900 0.202 0.000 1.137 48 Y CA 1.667 59.849 58.100 0.137 0.000 1.202 48 Y CB -0.202 38.295 38.460 0.062 0.000 0.990 48 Y HN 0.387 nan 8.280 nan 0.000 0.537 49 K N 0.379 120.967 120.400 0.314 0.000 2.063 49 K HA -0.216 4.107 4.320 0.004 0.000 0.208 49 K C 1.721 178.320 176.600 -0.002 0.000 1.048 49 K CA 1.782 58.173 56.287 0.174 0.000 0.928 49 K CB -0.201 32.367 32.500 0.114 0.000 0.713 49 K HN 0.327 nan 8.250 nan 0.000 0.442 50 N N 0.288 118.918 118.700 -0.116 0.000 2.171 50 N HA -0.122 4.621 4.740 0.004 0.000 0.184 50 N C 1.924 177.364 175.510 -0.116 0.000 1.021 50 N CA 1.302 54.187 53.050 -0.276 0.000 0.854 50 N CB -0.036 37.943 38.487 -0.847 0.000 0.994 50 N HN 0.025 nan 8.380 nan 0.000 0.426 51 V N 1.834 121.738 119.914 -0.017 0.000 2.233 51 V HA -0.204 3.918 4.120 0.004 0.000 0.247 51 V C 2.634 178.750 176.094 0.037 0.000 1.050 51 V CA 1.888 64.212 62.300 0.040 0.000 1.010 51 V CB -0.811 31.048 31.823 0.060 0.000 0.637 51 V HN 0.251 nan 8.190 nan 0.000 0.444 52 V N -0.312 119.643 119.914 0.068 0.000 2.667 52 V HA 0.032 4.154 4.120 0.004 0.000 0.252 52 V C 2.345 178.345 176.094 -0.156 0.000 1.065 52 V CA 1.998 64.289 62.300 -0.015 0.000 1.083 52 V CB -1.413 30.448 31.823 0.064 0.000 0.692 52 V HN 0.421 nan 8.190 nan 0.000 0.468 53 G N 0.834 109.541 108.800 -0.155 0.000 2.418 53 G HA2 -0.087 3.875 3.960 0.004 0.000 0.217 53 G HA3 -0.087 3.875 3.960 0.004 0.000 0.217 53 G C 1.542 176.385 174.900 -0.095 0.000 1.158 53 G CA 0.860 45.858 45.100 -0.170 0.000 0.771 53 G HN 0.754 nan 8.290 nan 0.000 0.545 54 G N 0.265 109.032 108.800 -0.054 0.000 2.418 54 G HA2 -0.181 3.782 3.960 0.004 0.000 0.217 54 G HA3 -0.181 3.782 3.960 0.004 0.000 0.217 54 G C 1.802 176.703 174.900 0.001 0.000 1.158 54 G CA 1.084 46.177 45.100 -0.013 0.000 0.771 54 G HN 0.515 nan 8.290 nan 0.000 0.545 55 Q N -0.123 119.674 119.800 -0.005 0.000 2.084 55 Q HA -0.048 4.294 4.340 0.004 0.000 0.202 55 Q C 2.818 178.837 176.000 0.033 0.000 0.978 55 Q CA 1.068 56.880 55.803 0.015 0.000 0.844 55 Q CB -0.146 28.596 28.738 0.008 0.000 0.898 55 Q HN 0.402 nan 8.270 nan 0.000 0.426 56 R N 0.370 120.847 120.500 -0.038 0.000 2.081 56 R HA -0.116 4.226 4.340 0.004 0.000 0.235 56 R C 2.333 178.687 176.300 0.091 0.000 1.131 56 R CA 1.267 57.353 56.100 -0.024 0.000 0.960 56 R CB -0.434 29.763 30.300 -0.172 0.000 0.856 56 R HN 0.219 nan 8.270 nan 0.000 0.436 57 A N 1.194 124.037 122.820 0.038 0.000 1.902 57 A HA -0.119 4.203 4.320 0.004 0.000 0.217 57 A C 2.369 179.996 177.584 0.072 0.000 1.181 57 A CA 1.712 53.780 52.037 0.053 0.000 0.623 57 A CB -0.699 18.314 19.000 0.023 0.000 0.818 57 A HN 0.408 nan 8.150 nan 0.000 0.443 58 A N -1.629 121.232 122.820 0.067 0.000 1.902 58 A HA -0.162 4.161 4.320 0.004 0.000 0.217 58 A C 2.008 179.618 177.584 0.043 0.000 1.181 58 A CA 1.501 53.564 52.037 0.042 0.000 0.623 58 A CB -0.959 18.056 19.000 0.026 0.000 0.818 58 A HN 0.844 nan 8.150 nan 0.000 0.443 59 W N 0.740 121.990 121.300 -0.083 0.000 2.338 59 W HA -0.204 4.458 4.660 0.002 0.000 0.304 59 W C 2.384 178.870 176.519 -0.054 0.000 1.212 59 W CA 2.095 59.390 57.345 -0.083 0.000 1.264 59 W CB -0.081 29.338 29.460 -0.067 0.000 1.142 59 W HN 0.245 nan 8.180 nan 0.000 0.512 60 R N -0.542 120.102 120.500 0.240 0.000 2.092 60 R HA -0.151 4.191 4.340 0.004 0.000 0.231 60 R C 2.016 178.268 176.300 -0.080 0.000 1.119 60 R CA 1.779 57.940 56.100 0.100 0.000 0.970 60 R CB -1.002 29.405 30.300 0.179 0.000 0.864 60 R HN 0.157 nan 8.270 nan 0.000 0.440 61 V N 1.624 121.509 119.914 -0.049 0.000 2.287 61 V HA -0.250 3.873 4.120 0.004 0.000 0.248 61 V C 2.291 178.309 176.094 -0.127 0.000 1.053 61 V CA 1.758 64.021 62.300 -0.061 0.000 1.027 61 V CB -0.399 31.412 31.823 -0.020 0.000 0.646 61 V HN 0.283 nan 8.190 nan 0.000 0.447 62 L N -0.527 120.576 121.223 -0.200 0.000 2.056 62 L HA -0.127 4.215 4.340 0.004 0.000 0.207 62 L C 2.630 179.295 176.870 -0.341 0.000 1.078 62 L CA 1.529 56.221 54.840 -0.246 0.000 0.749 62 L CB -0.698 41.173 42.059 -0.313 0.000 0.901 62 L HN 0.273 nan 8.230 nan 0.000 0.433 63 S N -0.642 114.716 115.700 -0.570 0.000 2.370 63 S HA -0.222 4.250 4.470 0.004 0.000 0.226 63 S C 2.236 176.653 174.600 -0.304 0.000 1.033 63 S CA 1.713 59.556 58.200 -0.594 0.000 1.011 63 S CB -0.233 62.377 63.200 -0.985 0.000 0.852 63 S HN 0.438 nan 8.310 nan 0.000 0.457 64 S N 1.131 116.703 115.700 -0.214 0.000 2.368 64 S HA -0.026 4.446 4.470 0.004 0.000 0.225 64 S C 1.785 176.330 174.600 -0.091 0.000 1.030 64 S CA 0.959 59.090 58.200 -0.114 0.000 0.999 64 S CB -0.430 62.728 63.200 -0.070 0.000 0.844 64 S HN 0.477 nan 8.310 nan 0.000 0.459 65 I N 1.242 121.756 120.570 -0.095 0.000 2.226 65 I HA -0.153 4.020 4.170 0.004 0.000 0.245 65 I C 2.702 178.778 176.117 -0.067 0.000 1.100 65 I CA 1.662 62.923 61.300 -0.064 0.000 1.374 65 I CB -0.399 37.572 38.000 -0.049 0.000 1.057 65 I HN 0.470 nan 8.210 nan 0.000 0.413 66 E N 0.517 120.656 120.200 -0.100 0.000 2.051 66 E HA -0.261 4.092 4.350 0.004 0.000 0.192 66 E C 2.247 178.806 176.600 -0.069 0.000 0.991 66 E CA 1.144 57.491 56.400 -0.088 0.000 0.799 66 E CB 0.137 29.759 29.700 -0.129 0.000 0.748 66 E HN 0.374 nan 8.360 nan 0.000 0.449 67 Q N 0.324 120.076 119.800 -0.079 0.000 2.084 67 Q HA -0.121 4.222 4.340 0.004 0.000 0.202 67 Q C 2.289 178.268 176.000 -0.036 0.000 0.978 67 Q CA 1.160 56.931 55.803 -0.052 0.000 0.844 67 Q CB -0.286 28.420 28.738 -0.053 0.000 0.898 67 Q HN 0.058 nan 8.270 nan 0.000 0.426 68 K N 0.819 121.197 120.400 -0.036 0.000 2.147 68 K HA -0.075 4.247 4.320 0.004 0.000 0.205 68 K C 2.290 178.877 176.600 -0.021 0.000 1.049 68 K CA 1.094 57.366 56.287 -0.025 0.000 0.936 68 K CB -0.792 31.693 32.500 -0.024 0.000 0.722 68 K HN 0.609 nan 8.250 nan 0.000 0.446 69 S N 0.926 116.612 115.700 -0.025 0.000 2.474 69 S HA -0.072 4.400 4.470 0.004 0.000 0.235 69 S C 1.449 176.040 174.600 -0.015 0.000 0.997 69 S CA 1.031 59.220 58.200 -0.019 0.000 0.949 69 S CB -0.277 62.911 63.200 -0.020 0.000 0.766 69 S HN 0.375 nan 8.310 nan 0.000 0.517 70 N N 1.363 120.053 118.700 -0.017 0.000 2.280 70 N HA 0.226 4.969 4.740 0.004 0.000 0.192 70 N C -0.231 175.273 175.510 -0.010 0.000 1.109 70 N CA 0.101 53.143 53.050 -0.013 0.000 0.855 70 N CB 0.251 38.729 38.487 -0.014 0.000 0.974 70 N HN 0.658 nan 8.380 nan 0.000 0.482 71 E N 1.060 121.253 120.200 -0.010 0.000 2.374 71 E HA 0.248 4.600 4.350 0.004 0.000 0.260 71 E C 0.356 176.953 176.600 -0.006 0.000 1.101 71 E CA -0.196 56.199 56.400 -0.008 0.000 0.907 71 E CB 0.582 30.277 29.700 -0.008 0.000 1.014 71 E HN 0.266 nan 8.360 nan 0.000 0.427 72 E N 0.617 120.814 120.200 -0.005 0.000 2.480 72 E HA 0.243 4.595 4.350 0.004 0.000 0.258 72 E C 0.977 177.574 176.600 -0.004 0.000 0.984 72 E CA 0.394 56.791 56.400 -0.004 0.000 0.930 72 E CB -0.221 29.477 29.700 -0.003 0.000 0.936 72 E HN 0.799 nan 8.360 nan 0.000 0.466 73 G N 1.934 110.732 108.800 -0.004 0.000 2.175 73 G HA2 -0.211 3.751 3.960 0.004 0.000 0.244 73 G HA3 -0.211 3.751 3.960 0.004 0.000 0.244 73 G C 0.667 175.565 174.900 -0.004 0.000 0.982 73 G CA 0.329 45.427 45.100 -0.004 0.000 0.641 73 G HN 1.184 nan 8.290 nan 0.000 0.527 74 S N 0.772 116.469 115.700 -0.005 0.000 2.523 74 S HA 0.497 4.969 4.470 0.004 0.000 0.275 74 S C 0.245 174.842 174.600 -0.005 0.000 1.281 74 S CA -0.371 57.825 58.200 -0.006 0.000 1.050 74 S CB 1.707 64.902 63.200 -0.008 0.000 0.937 74 S HN 0.432 nan 8.310 nan 0.000 0.492 75 E N 2.153 122.350 120.200 -0.005 0.000 2.384 75 E HA 0.054 4.407 4.350 0.004 0.000 0.266 75 E C -0.036 176.561 176.600 -0.005 0.000 1.012 75 E CA -0.230 56.168 56.400 -0.005 0.000 0.901 75 E CB 0.408 30.105 29.700 -0.004 0.000 0.967 75 E HN 0.501 nan 8.360 nan 0.000 0.435 76 E N 3.018 123.216 120.200 -0.004 0.000 2.417 76 E HA -0.024 4.328 4.350 0.004 0.000 0.261 76 E C -0.338 176.260 176.600 -0.004 0.000 1.000 76 E CA 0.436 56.834 56.400 -0.004 0.000 0.919 76 E CB 0.456 30.154 29.700 -0.002 0.000 0.955 76 E HN 0.269 nan 8.360 nan 0.000 0.455 77 K N 2.971 123.369 120.400 -0.004 0.000 2.469 77 K HA 0.292 4.614 4.320 0.004 0.000 0.204 77 K C 0.271 176.869 176.600 -0.002 0.000 1.047 77 K CA 0.349 56.634 56.287 -0.004 0.000 1.072 77 K CB 0.654 33.151 32.500 -0.004 0.000 0.863 77 K HN 0.769 nan 8.250 nan 0.000 0.530 78 G N 2.613 111.413 108.800 -0.001 0.000 2.660 78 G HA2 -0.191 3.772 3.960 0.004 0.000 0.247 78 G HA3 -0.191 3.772 3.960 0.004 0.000 0.247 78 G C -2.286 172.616 174.900 0.004 0.000 1.328 78 G CA -0.398 44.703 45.100 0.001 0.000 0.884 78 G HN -0.044 nan 8.290 nan 0.000 0.531 79 P HA 0.156 nan 4.420 nan 0.000 0.249 79 P C 0.994 178.306 177.300 0.020 0.000 1.229 79 P CA 0.913 64.021 63.100 0.012 0.000 0.788 79 P CB 0.280 31.988 31.700 0.014 0.000 1.072 80 E N 0.241 120.452 120.200 0.018 0.000 2.072 80 E HA -0.104 4.248 4.350 0.004 0.000 0.191 80 E C 2.126 178.760 176.600 0.056 0.000 0.985 80 E CA 0.993 57.410 56.400 0.028 0.000 0.801 80 E CB -1.183 28.521 29.700 0.007 0.000 0.750 80 E HN 0.004 nan 8.360 nan 0.000 0.452 81 V N 1.029 120.967 119.914 0.039 0.000 2.287 81 V HA -0.291 3.832 4.120 0.004 0.000 0.248 81 V C 2.452 178.563 176.094 0.028 0.000 1.053 81 V CA 2.159 64.486 62.300 0.045 0.000 1.027 81 V CB -0.507 31.320 31.823 0.006 0.000 0.646 81 V HN 0.227 nan 8.190 nan 0.000 0.447 82 R N 0.162 120.668 120.500 0.011 0.000 2.083 82 R HA -0.228 4.115 4.340 0.004 0.000 0.237 82 R C 2.291 178.609 176.300 0.029 0.000 1.137 82 R CA 2.225 58.327 56.100 0.002 0.000 0.951 82 R CB -0.296 30.007 30.300 0.006 0.000 0.851 82 R HN 0.635 nan 8.270 nan 0.000 0.434 83 E N -0.694 119.539 120.200 0.055 0.000 2.058 83 E HA -0.254 4.098 4.350 0.004 0.000 0.194 83 E C 1.821 178.499 176.600 0.129 0.000 0.997 83 E CA 1.592 58.039 56.400 0.079 0.000 0.801 83 E CB -0.288 29.457 29.700 0.075 0.000 0.746 83 E HN 0.376 nan 8.360 nan 0.000 0.450 84 Y N 1.585 121.882 120.300 -0.005 0.000 2.200 84 Y HA -0.130 4.422 4.550 0.003 0.000 0.290 84 Y C 2.294 178.193 175.900 -0.002 0.000 1.137 84 Y CA 1.244 59.342 58.100 -0.002 0.000 1.163 84 Y CB -0.098 38.354 38.460 -0.013 0.000 0.988 84 Y HN -0.159 nan 8.280 nan 0.000 0.518 85 R N 1.177 121.600 120.500 -0.129 0.000 2.091 85 R HA -0.204 4.139 4.340 0.004 0.000 0.238 85 R C 1.905 178.169 176.300 -0.060 0.000 1.136 85 R CA 2.226 58.195 56.100 -0.218 0.000 0.959 85 R CB -0.443 29.705 30.300 -0.254 0.000 0.856 85 R HN 0.542 nan 8.270 nan 0.000 0.437 86 E N 0.259 120.467 120.200 0.013 0.000 2.110 86 E HA -0.207 4.146 4.350 0.004 0.000 0.193 86 E C 2.074 178.715 176.600 0.067 0.000 0.988 86 E CA 1.298 57.740 56.400 0.070 0.000 0.804 86 E CB -0.089 29.650 29.700 0.064 0.000 0.745 86 E HN 0.320 nan 8.360 nan 0.000 0.458 87 K N 0.899 121.330 120.400 0.051 0.000 2.009 87 K HA -0.172 4.150 4.320 0.004 0.000 0.210 87 K C 2.101 178.722 176.600 0.035 0.000 1.049 87 K CA 1.443 57.767 56.287 0.063 0.000 0.929 87 K CB -0.052 32.525 32.500 0.129 0.000 0.714 87 K HN -0.037 nan 8.250 nan 0.000 0.440 88 V N 1.571 121.460 119.914 -0.041 0.000 2.343 88 V HA -0.241 3.881 4.120 0.004 0.000 0.247 88 V C 2.381 178.539 176.094 0.105 0.000 1.051 88 V CA 2.235 64.529 62.300 -0.010 0.000 1.036 88 V CB -0.558 31.185 31.823 -0.133 0.000 0.654 88 V HN 0.496 nan 8.190 nan 0.000 0.451 89 E N 0.022 120.346 120.200 0.205 0.000 2.058 89 E HA -0.241 4.111 4.350 0.004 0.000 0.194 89 E C 2.213 178.858 176.600 0.075 0.000 0.997 89 E CA 1.979 58.498 56.400 0.199 0.000 0.801 89 E CB -0.141 29.748 29.700 0.315 0.000 0.746 89 E HN 0.629 nan 8.360 nan 0.000 0.450 90 T N 0.545 115.142 114.554 0.072 0.000 2.821 90 T HA -0.170 4.183 4.350 0.004 0.000 0.267 90 T C 1.671 176.393 174.700 0.035 0.000 1.046 90 T CA 1.334 63.462 62.100 0.047 0.000 1.139 90 T CB -0.201 68.696 68.868 0.048 0.000 0.871 90 T HN 0.302 nan 8.240 nan 0.000 0.454 91 E N 0.715 120.940 120.200 0.042 0.000 2.077 91 E HA -0.105 4.247 4.350 0.004 0.000 0.193 91 E C 2.223 178.844 176.600 0.034 0.000 0.989 91 E CA 0.779 57.202 56.400 0.039 0.000 0.800 91 E CB -0.204 29.523 29.700 0.045 0.000 0.746 91 E HN 0.439 nan 8.360 nan 0.000 0.452 92 L N 0.799 122.037 121.223 0.026 0.000 2.012 92 L HA -0.275 4.067 4.340 0.004 0.000 0.210 92 L C 2.503 179.378 176.870 0.009 0.000 1.073 92 L CA 1.662 56.507 54.840 0.007 0.000 0.748 92 L CB -0.198 41.834 42.059 -0.046 0.000 0.891 92 L HN 0.217 nan 8.230 nan 0.000 0.431 93 Q N -0.462 119.334 119.800 -0.007 0.000 2.135 93 Q HA -0.185 4.158 4.340 0.004 0.000 0.204 93 Q C 2.103 178.098 176.000 -0.008 0.000 0.981 93 Q CA 1.481 57.277 55.803 -0.010 0.000 0.856 93 Q CB -0.502 28.230 28.738 -0.011 0.000 0.902 93 Q HN 0.741 nan 8.270 nan 0.000 0.425 94 G N 0.198 108.999 108.800 0.002 0.000 2.418 94 G HA2 -0.230 3.733 3.960 0.004 0.000 0.217 94 G HA3 -0.230 3.733 3.960 0.004 0.000 0.217 94 G C 1.499 176.393 174.900 -0.010 0.000 1.158 94 G CA 0.935 46.033 45.100 -0.004 0.000 0.771 94 G HN 0.221 nan 8.290 nan 0.000 0.545 95 V N 0.513 120.440 119.914 0.023 0.000 2.307 95 V HA -0.209 3.913 4.120 0.004 0.000 0.245 95 V C 3.068 179.140 176.094 -0.038 0.000 1.045 95 V CA 1.771 64.097 62.300 0.043 0.000 1.024 95 V CB -0.705 31.198 31.823 0.132 0.000 0.651 95 V HN 0.506 nan 8.190 nan 0.000 0.449 96 C N 0.186 119.503 119.300 0.028 0.000 2.413 96 C HA -0.166 4.297 4.460 0.004 0.000 0.276 96 C C 2.523 177.416 174.990 -0.161 0.000 1.248 96 C CA 0.932 59.961 59.018 0.018 0.000 1.742 96 C CB -1.098 26.693 27.740 0.085 0.000 2.017 96 C HN 0.592 nan 8.230 nan 0.000 0.481 97 D N 0.336 120.657 120.400 -0.133 0.000 2.178 97 D HA -0.091 4.551 4.640 0.004 0.000 0.201 97 D C 2.193 178.378 176.300 -0.192 0.000 0.980 97 D CA 1.450 55.355 54.000 -0.159 0.000 0.842 97 D CB -0.608 40.134 40.800 -0.097 0.000 0.948 97 D HN 0.439 nan 8.370 nan 0.000 0.472 98 T N 0.390 114.830 114.554 -0.190 0.000 2.708 98 T HA -0.096 4.257 4.350 0.004 0.000 0.266 98 T C 2.252 176.728 174.700 -0.373 0.000 1.037 98 T CA 0.894 62.863 62.100 -0.219 0.000 1.146 98 T CB -0.313 68.465 68.868 -0.150 0.000 0.865 98 T HN -0.027 nan 8.240 nan 0.000 0.435 99 V N 1.608 121.179 119.914 -0.572 0.000 2.295 99 V HA -0.122 4.000 4.120 0.004 0.000 0.246 99 V C 2.521 178.312 176.094 -0.505 0.000 1.049 99 V CA 1.503 63.341 62.300 -0.771 0.000 1.024 99 V CB -0.760 30.294 31.823 -1.281 0.000 0.648 99 V HN 0.428 nan 8.190 nan 0.000 0.447 100 L N 0.517 121.488 121.223 -0.420 0.000 2.079 100 L HA -0.131 4.212 4.340 0.004 0.000 0.210 100 L C 2.622 179.340 176.870 -0.253 0.000 1.081 100 L CA 1.752 56.397 54.840 -0.326 0.000 0.752 100 L CB -1.134 40.696 42.059 -0.382 0.000 0.896 100 L HN 0.487 nan 8.230 nan 0.000 0.433 101 G N -0.047 108.608 108.800 -0.243 0.000 2.422 101 G HA2 -0.186 3.777 3.960 0.004 0.000 0.218 101 G HA3 -0.186 3.777 3.960 0.004 0.000 0.218 101 G C 1.631 176.391 174.900 -0.234 0.000 1.146 101 G CA 0.446 45.422 45.100 -0.207 0.000 0.769 101 G HN 0.228 nan 8.290 nan 0.000 0.547 102 L N -0.103 120.968 121.223 -0.252 0.000 2.046 102 L HA -0.003 4.340 4.340 0.004 0.000 0.208 102 L C 2.892 179.600 176.870 -0.271 0.000 1.077 102 L CA 0.554 55.248 54.840 -0.244 0.000 0.747 102 L CB -0.396 41.526 42.059 -0.230 0.000 0.896 102 L HN 0.187 nan 8.230 nan 0.000 0.432 103 L N -0.462 120.599 121.223 -0.269 0.000 2.046 103 L HA -0.236 4.106 4.340 0.004 0.000 0.208 103 L C 2.061 178.801 176.870 -0.218 0.000 1.077 103 L CA 1.356 56.042 54.840 -0.257 0.000 0.747 103 L CB -0.487 41.460 42.059 -0.187 0.000 0.896 103 L HN 0.252 nan 8.230 nan 0.000 0.432 104 D N -0.943 119.337 120.400 -0.200 0.000 2.323 104 D HA -0.051 4.591 4.640 0.004 0.000 0.209 104 D C 0.233 176.370 176.300 -0.271 0.000 0.973 104 D CA 0.459 54.359 54.000 -0.167 0.000 0.874 104 D CB 0.358 41.081 40.800 -0.127 0.000 0.930 104 D HN 0.034 nan 8.370 nan 0.000 0.521 105 S N -0.462 114.974 115.700 -0.440 0.000 2.216 105 S HA 0.235 4.707 4.470 0.004 0.000 0.156 105 S C -0.742 173.444 174.600 -0.690 0.000 1.665 105 S CA -0.622 56.957 58.200 -1.035 0.000 1.262 105 S CB 0.342 63.093 63.200 -0.747 0.000 1.207 105 S HN 0.254 nan 8.310 nan 0.000 0.427 106 H N 1.302 120.306 119.070 -0.110 0.000 2.907 106 H HA 0.247 4.805 4.556 0.004 0.000 0.233 106 H C 0.953 176.193 175.328 -0.147 0.000 1.285 106 H CA -0.215 55.771 56.048 -0.103 0.000 0.981 106 H CB 0.200 29.922 29.762 -0.067 0.000 2.255 106 H HN 0.346 nan 8.280 nan 0.000 0.601 107 L N 0.002 121.097 121.223 -0.214 0.000 2.017 107 L HA -0.144 4.199 4.340 0.004 0.000 0.208 107 L C 2.250 178.931 176.870 -0.314 0.000 1.073 107 L CA 1.524 56.116 54.840 -0.413 0.000 0.745 107 L CB -0.227 41.291 42.059 -0.901 0.000 0.894 107 L HN 0.253 nan 8.230 nan 0.000 0.432 108 I N 0.241 120.687 120.570 -0.208 0.000 2.202 108 I HA -0.301 3.872 4.170 0.004 0.000 0.242 108 I C 2.654 178.790 176.117 0.031 0.000 1.091 108 I CA 1.533 62.822 61.300 -0.019 0.000 1.368 108 I CB -0.337 37.661 38.000 -0.003 0.000 1.058 108 I HN 0.332 nan 8.210 nan 0.000 0.410 109 K N 0.526 120.938 120.400 0.020 0.000 2.209 109 K HA -0.133 4.190 4.320 0.004 0.000 0.204 109 K C 1.390 178.012 176.600 0.037 0.000 1.048 109 K CA 1.251 57.560 56.287 0.037 0.000 0.940 109 K CB -0.109 32.420 32.500 0.049 0.000 0.729 109 K HN 0.232 nan 8.250 nan 0.000 0.451 110 E N 0.665 120.888 120.200 0.039 0.000 2.479 110 E HA 0.118 4.470 4.350 0.004 0.000 0.193 110 E C -0.157 176.484 176.600 0.068 0.000 1.049 110 E CA 0.197 56.621 56.400 0.040 0.000 0.870 110 E CB 0.813 30.532 29.700 0.032 0.000 0.944 110 E HN 0.410 nan 8.360 nan 0.000 0.492 111 A N 0.801 123.686 122.820 0.108 0.000 2.343 111 A HA 0.488 4.811 4.320 0.004 0.000 0.305 111 A C 1.212 178.853 177.584 0.094 0.000 1.308 111 A CA 0.182 52.311 52.037 0.153 0.000 0.949 111 A CB 0.460 19.646 19.000 0.310 0.000 1.148 111 A HN 0.163 nan 8.150 nan 0.000 0.545 112 G N 1.463 110.301 108.800 0.063 0.000 2.673 112 G HA2 0.131 4.093 3.960 0.004 0.000 0.208 112 G HA3 0.131 4.093 3.960 0.004 0.000 0.208 112 G C 0.035 174.953 174.900 0.030 0.000 1.128 112 G CA 0.003 45.127 45.100 0.040 0.000 0.805 112 G HN 0.614 nan 8.290 nan 0.000 0.526 113 D N 0.467 120.882 120.400 0.024 0.000 2.341 113 D HA 0.453 5.096 4.640 0.004 0.000 0.245 113 D C 1.441 177.748 176.300 0.011 0.000 1.106 113 D CA 0.270 54.276 54.000 0.011 0.000 0.905 113 D CB 1.734 42.533 40.800 -0.002 0.000 1.202 113 D HN 0.073 nan 8.370 nan 0.000 0.426 114 A N 2.218 125.043 122.820 0.009 0.000 1.972 114 A HA -0.217 4.106 4.320 0.004 0.000 0.219 114 A C 1.889 179.478 177.584 0.008 0.000 1.169 114 A CA 1.509 53.554 52.037 0.013 0.000 0.635 114 A CB -0.471 18.536 19.000 0.013 0.000 0.810 114 A HN 0.720 nan 8.150 nan 0.000 0.446 115 E N 0.229 120.425 120.200 -0.007 0.000 2.051 115 E HA -0.188 4.165 4.350 0.004 0.000 0.192 115 E C 2.340 178.908 176.600 -0.054 0.000 0.991 115 E CA 1.707 58.097 56.400 -0.016 0.000 0.799 115 E CB -0.070 29.609 29.700 -0.036 0.000 0.748 115 E HN 0.798 nan 8.360 nan 0.000 0.449 116 S N 0.209 115.848 115.700 -0.103 0.000 2.357 116 S HA -0.151 4.322 4.470 0.004 0.000 0.221 116 S C 2.063 176.571 174.600 -0.152 0.000 1.031 116 S CA 0.925 58.979 58.200 -0.243 0.000 0.982 116 S CB -0.318 62.803 63.200 -0.132 0.000 0.853 116 S HN 0.157 nan 8.310 nan 0.000 0.458 117 R N 0.839 121.350 120.500 0.019 0.000 2.081 117 R HA -0.000 4.342 4.340 0.004 0.000 0.235 117 R C 2.145 178.498 176.300 0.088 0.000 1.131 117 R CA 1.440 57.603 56.100 0.105 0.000 0.960 117 R CB -0.591 29.759 30.300 0.084 0.000 0.856 117 R HN 0.375 nan 8.270 nan 0.000 0.436 118 V N 0.631 120.577 119.914 0.052 0.000 2.343 118 V HA -0.239 3.883 4.120 0.004 0.000 0.247 118 V C 1.968 178.099 176.094 0.061 0.000 1.051 118 V CA 1.825 64.154 62.300 0.048 0.000 1.036 118 V CB -0.670 31.175 31.823 0.037 0.000 0.654 118 V HN 0.301 nan 8.190 nan 0.000 0.451 119 F N 0.318 120.194 119.950 -0.123 0.000 2.069 119 F HA -0.248 4.281 4.527 0.004 0.000 0.298 119 F C 2.272 178.024 175.800 -0.080 0.000 1.113 119 F CA 1.894 59.800 58.000 -0.157 0.000 1.214 119 F CB -0.421 38.391 39.000 -0.314 0.000 0.978 119 F HN 0.182 nan 8.300 nan 0.000 0.474 120 Y N 0.000 120.475 120.300 0.291 0.000 2.263 120 Y HA -0.106 4.446 4.550 0.004 0.000 0.292 120 Y C 2.339 178.254 175.900 0.025 0.000 1.130 120 Y CA 1.033 59.228 58.100 0.160 0.000 1.179 120 Y CB -1.092 37.441 38.460 0.121 0.000 0.998 120 Y HN 0.065 nan 8.280 nan 0.000 0.532 121 L N -0.001 121.308 121.223 0.142 0.000 2.093 121 L HA -0.209 4.134 4.340 0.004 0.000 0.208 121 L C 2.540 179.363 176.870 -0.079 0.000 1.085 121 L CA 1.454 56.300 54.840 0.011 0.000 0.755 121 L CB -0.462 41.593 42.059 -0.006 0.000 0.904 121 L HN 0.135 nan 8.230 nan 0.000 0.435 122 K N 0.461 120.831 120.400 -0.049 0.000 2.032 122 K HA -0.216 4.106 4.320 0.004 0.000 0.209 122 K C 2.195 178.732 176.600 -0.104 0.000 1.048 122 K CA 1.605 57.861 56.287 -0.052 0.000 0.927 122 K CB -0.087 32.373 32.500 -0.067 0.000 0.712 122 K HN 0.183 nan 8.250 nan 0.000 0.441 123 M N 0.746 120.307 119.600 -0.065 0.000 2.108 123 M HA -0.209 4.274 4.480 0.004 0.000 0.261 123 M C 2.406 178.720 176.300 0.023 0.000 1.066 123 M CA 1.792 57.118 55.300 0.044 0.000 1.107 123 M CB -0.301 32.378 32.600 0.132 0.000 1.356 123 M HN 0.155 nan 8.290 nan 0.000 0.406 124 K N 0.270 120.639 120.400 -0.052 0.000 2.063 124 K HA -0.147 4.176 4.320 0.004 0.000 0.208 124 K C 1.983 178.459 176.600 -0.207 0.000 1.048 124 K CA 1.693 57.931 56.287 -0.082 0.000 0.928 124 K CB -0.396 32.077 32.500 -0.045 0.000 0.713 124 K HN 0.394 nan 8.250 nan 0.000 0.442 125 G N 0.997 109.473 108.800 -0.540 0.000 2.440 125 G HA2 -0.267 3.695 3.960 0.004 0.000 0.218 125 G HA3 -0.267 3.695 3.960 0.004 0.000 0.218 125 G C 1.033 175.398 174.900 -0.891 0.000 1.154 125 G CA 1.162 45.527 45.100 -1.224 0.000 0.767 125 G HN 0.340 nan 8.290 nan 0.000 0.552 126 D N 0.051 120.103 120.400 -0.580 0.000 2.104 126 D HA -0.109 4.533 4.640 0.004 0.000 0.194 126 D C 2.157 177.789 176.300 -1.113 0.000 0.994 126 D CA 1.004 54.604 54.000 -0.667 0.000 0.830 126 D CB -0.356 40.111 40.800 -0.554 0.000 0.959 126 D HN 0.448 nan 8.370 nan 0.000 0.452 127 Y N -0.607 119.361 120.300 -0.554 0.000 2.314 127 Y HA -0.121 4.431 4.550 0.004 0.000 0.293 127 Y C 2.207 177.890 175.900 -0.361 0.000 1.129 127 Y CA 0.592 58.437 58.100 -0.426 0.000 1.201 127 Y CB -0.489 37.798 38.460 -0.288 0.000 0.999 127 Y HN 0.026 nan 8.280 nan 0.000 0.541 128 Y N -0.077 120.101 120.300 -0.203 0.000 2.224 128 Y HA -0.225 4.328 4.550 0.004 0.000 0.289 128 Y C 2.647 178.466 175.900 -0.135 0.000 1.146 128 Y CA 1.468 59.474 58.100 -0.157 0.000 1.182 128 Y CB -0.491 37.859 38.460 -0.184 0.000 0.983 128 Y HN 0.003 nan 8.280 nan 0.000 0.524 129 R N -0.655 119.797 120.500 -0.080 0.000 2.091 129 R HA -0.230 4.113 4.340 0.004 0.000 0.238 129 R C 1.784 178.097 176.300 0.021 0.000 1.136 129 R CA 1.970 58.080 56.100 0.017 0.000 0.959 129 R CB -0.563 29.766 30.300 0.047 0.000 0.856 129 R HN 0.263 nan 8.270 nan 0.000 0.437 130 Y N 0.811 121.066 120.300 -0.074 0.000 2.224 130 Y HA -0.129 4.423 4.550 0.004 0.000 0.289 130 Y C 2.134 177.950 175.900 -0.139 0.000 1.146 130 Y CA 0.677 58.695 58.100 -0.136 0.000 1.182 130 Y CB -0.674 37.666 38.460 -0.199 0.000 0.983 130 Y HN 0.058 nan 8.280 nan 0.000 0.524 131 L N -0.653 120.600 121.223 0.049 0.000 2.046 131 L HA -0.225 4.118 4.340 0.004 0.000 0.208 131 L C 2.633 179.504 176.870 0.001 0.000 1.077 131 L CA 1.229 56.073 54.840 0.007 0.000 0.747 131 L CB -0.838 41.239 42.059 0.031 0.000 0.896 131 L HN 0.208 nan 8.230 nan 0.000 0.432 132 A N -0.229 122.618 122.820 0.046 0.000 1.969 132 A HA -0.200 4.122 4.320 0.004 0.000 0.218 132 A C 2.123 179.699 177.584 -0.014 0.000 1.169 132 A CA 1.407 53.471 52.037 0.044 0.000 0.635 132 A CB -0.382 18.684 19.000 0.109 0.000 0.810 132 A HN 0.449 nan 8.150 nan 0.000 0.445 133 E N -0.415 119.754 120.200 -0.052 0.000 2.153 133 E HA -0.137 4.216 4.350 0.004 0.000 0.194 133 E C 1.738 178.156 176.600 -0.303 0.000 0.988 133 E CA 1.591 57.911 56.400 -0.133 0.000 0.811 133 E CB -0.180 29.427 29.700 -0.155 0.000 0.746 133 E HN 0.679 nan 8.360 nan 0.000 0.466 134 V N -2.719 116.972 119.914 -0.373 0.000 3.578 134 V HA 0.414 4.536 4.120 0.004 0.000 0.290 134 V C 0.645 176.697 176.094 -0.070 0.000 1.376 134 V CA -0.075 61.976 62.300 -0.415 0.000 1.083 134 V CB 0.198 31.605 31.823 -0.693 0.000 0.911 134 V HN 0.050 nan 8.190 nan 0.000 0.433 135 A N 1.356 124.154 122.820 -0.038 0.000 2.401 135 A HA 0.604 4.926 4.320 0.004 0.000 0.259 135 A C 1.010 178.620 177.584 0.043 0.000 1.103 135 A CA 0.581 52.627 52.037 0.016 0.000 0.789 135 A CB 0.415 19.427 19.000 0.020 0.000 1.035 135 A HN 0.943 nan 8.150 nan 0.000 0.491 136 T N -0.829 113.757 114.554 0.054 0.000 3.130 136 T HA 0.435 4.788 4.350 0.004 0.000 0.288 136 T C 0.759 175.485 174.700 0.043 0.000 0.936 136 T CA 0.642 62.777 62.100 0.058 0.000 0.897 136 T CB -0.228 68.689 68.868 0.080 0.000 1.178 136 T HN 1.085 nan 8.240 nan 0.000 0.543 137 G N 0.784 109.607 108.800 0.038 0.000 3.039 137 G HA2 0.508 4.470 3.960 0.004 0.000 0.159 137 G HA3 0.508 4.470 3.960 0.004 0.000 0.159 137 G C 0.768 175.683 174.900 0.024 0.000 1.284 137 G CA 0.234 45.352 45.100 0.030 0.000 0.996 137 G HN 0.126 nan 8.290 nan 0.000 0.592 138 D N -0.246 120.167 120.400 0.021 0.000 2.312 138 D HA 0.031 4.673 4.640 0.004 0.000 0.211 138 D C 1.606 177.916 176.300 0.016 0.000 0.964 138 D CA 1.538 55.548 54.000 0.017 0.000 0.877 138 D CB -0.354 40.455 40.800 0.014 0.000 0.924 138 D HN 0.437 nan 8.370 nan 0.000 0.515 139 D N -0.849 119.563 120.400 0.020 0.000 2.328 139 D HA 0.012 4.654 4.640 0.004 0.000 0.221 139 D C 1.521 177.835 176.300 0.024 0.000 1.072 139 D CA 0.175 54.187 54.000 0.020 0.000 0.850 139 D CB 0.158 40.973 40.800 0.024 0.000 0.922 139 D HN 0.414 nan 8.370 nan 0.000 0.516 140 K N 1.323 121.738 120.400 0.025 0.000 2.032 140 K HA -0.203 4.120 4.320 0.004 0.000 0.209 140 K C 1.727 178.344 176.600 0.028 0.000 1.048 140 K CA 1.294 57.598 56.287 0.029 0.000 0.927 140 K CB 0.099 32.614 32.500 0.025 0.000 0.712 140 K HN -0.004 nan 8.250 nan 0.000 0.441 141 K N 0.045 120.457 120.400 0.020 0.000 2.063 141 K HA -0.147 4.176 4.320 0.004 0.000 0.208 141 K C 2.316 178.924 176.600 0.013 0.000 1.048 141 K CA 1.521 57.820 56.287 0.019 0.000 0.928 141 K CB -0.084 32.423 32.500 0.012 0.000 0.713 141 K HN 0.143 nan 8.250 nan 0.000 0.442 142 R N 0.543 121.042 120.500 -0.000 0.000 2.092 142 R HA -0.036 4.306 4.340 0.004 0.000 0.231 142 R C 2.306 178.570 176.300 -0.059 0.000 1.119 142 R CA 1.156 57.239 56.100 -0.029 0.000 0.970 142 R CB -0.251 30.033 30.300 -0.027 0.000 0.864 142 R HN 0.190 nan 8.270 nan 0.000 0.440 143 I N 0.545 121.108 120.570 -0.011 0.000 2.179 143 I HA -0.291 3.882 4.170 0.004 0.000 0.242 143 I C 2.217 178.336 176.117 0.004 0.000 1.088 143 I CA 1.337 62.643 61.300 0.010 0.000 1.357 143 I CB -0.245 37.814 38.000 0.098 0.000 1.051 143 I HN 0.139 nan 8.210 nan 0.000 0.409 144 I N 0.730 121.341 120.570 0.070 0.000 2.163 144 I HA -0.345 3.827 4.170 0.004 0.000 0.243 144 I C 2.170 178.370 176.117 0.139 0.000 1.085 144 I CA 1.801 63.210 61.300 0.181 0.000 1.347 144 I CB -0.438 37.658 38.000 0.159 0.000 1.044 144 I HN 0.259 nan 8.210 nan 0.000 0.408 145 D N 0.240 120.658 120.400 0.030 0.000 2.144 145 D HA -0.144 4.499 4.640 0.004 0.000 0.199 145 D C 2.256 178.459 176.300 -0.161 0.000 0.984 145 D CA 1.153 55.141 54.000 -0.021 0.000 0.834 145 D CB 0.173 40.957 40.800 -0.026 0.000 0.955 145 D HN 0.111 nan 8.370 nan 0.000 0.465 146 S N -0.439 115.072 115.700 -0.315 0.000 2.368 146 S HA -0.162 4.310 4.470 0.004 0.000 0.225 146 S C 2.041 176.299 174.600 -0.570 0.000 1.030 146 S CA 1.028 58.862 58.200 -0.610 0.000 0.999 146 S CB -0.395 62.045 63.200 -1.266 0.000 0.844 146 S HN 0.442 nan 8.310 nan 0.000 0.459 147 A N 1.914 124.483 122.820 -0.417 0.000 1.858 147 A HA -0.141 4.182 4.320 0.004 0.000 0.216 147 A C 2.090 179.298 177.584 -0.626 0.000 1.190 147 A CA 1.673 53.440 52.037 -0.450 0.000 0.617 147 A CB -0.638 18.228 19.000 -0.224 0.000 0.827 147 A HN 0.439 nan 8.150 nan 0.000 0.443 148 R N -0.152 120.050 120.500 -0.498 0.000 2.083 148 R HA -0.134 4.208 4.340 0.004 0.000 0.237 148 R C 2.312 178.454 176.300 -0.265 0.000 1.137 148 R CA 2.011 57.892 56.100 -0.365 0.000 0.951 148 R CB -0.358 29.963 30.300 0.035 0.000 0.851 148 R HN 0.505 nan 8.270 nan 0.000 0.434 149 S N 0.375 115.942 115.700 -0.222 0.000 2.383 149 S HA -0.098 4.375 4.470 0.004 0.000 0.227 149 S C 1.965 176.432 174.600 -0.222 0.000 1.026 149 S CA 1.045 59.140 58.200 -0.175 0.000 0.981 149 S CB -0.142 62.971 63.200 -0.145 0.000 0.818 149 S HN 0.560 nan 8.310 nan 0.000 0.472 150 A N 0.891 123.525 122.820 -0.310 0.000 1.877 150 A HA -0.080 4.242 4.320 0.004 0.000 0.216 150 A C 1.909 179.286 177.584 -0.346 0.000 1.186 150 A CA 1.377 53.231 52.037 -0.306 0.000 0.620 150 A CB -0.996 17.797 19.000 -0.345 0.000 0.822 150 A HN 0.480 nan 8.150 nan 0.000 0.443 151 Y N -0.317 119.656 120.300 -0.545 0.000 2.165 151 Y HA -0.230 4.322 4.550 0.004 0.000 0.286 151 Y C 2.708 178.144 175.900 -0.773 0.000 1.155 151 Y CA 1.738 59.336 58.100 -0.837 0.000 1.164 151 Y CB -0.854 36.672 38.460 -1.556 0.000 0.978 151 Y HN 0.447 nan 8.280 nan 0.000 0.513 152 Q N 0.514 120.045 119.800 -0.449 0.000 2.084 152 Q HA -0.202 4.140 4.340 0.004 0.000 0.202 152 Q C 2.228 178.177 176.000 -0.085 0.000 0.978 152 Q CA 2.027 57.728 55.803 -0.170 0.000 0.844 152 Q CB -0.318 28.415 28.738 -0.009 0.000 0.898 152 Q HN 0.573 nan 8.270 nan 0.000 0.426 153 E N -0.996 119.145 120.200 -0.099 0.000 2.085 153 E HA -0.221 4.132 4.350 0.004 0.000 0.194 153 E C 1.728 178.303 176.600 -0.042 0.000 0.994 153 E CA 1.076 57.443 56.400 -0.055 0.000 0.801 153 E CB -0.233 29.433 29.700 -0.057 0.000 0.743 153 E HN 0.459 nan 8.360 nan 0.000 0.453 154 A N 0.756 123.535 122.820 -0.068 0.000 1.902 154 A HA -0.206 4.117 4.320 0.004 0.000 0.217 154 A C 2.102 179.678 177.584 -0.015 0.000 1.181 154 A CA 1.750 53.766 52.037 -0.035 0.000 0.623 154 A CB -0.546 18.429 19.000 -0.042 0.000 0.818 154 A HN 0.402 nan 8.150 nan 0.000 0.443 155 M N 0.274 119.858 119.600 -0.026 0.000 2.117 155 M HA -0.140 4.343 4.480 0.004 0.000 0.262 155 M C 1.140 177.467 176.300 0.045 0.000 1.065 155 M CA 2.165 57.487 55.300 0.035 0.000 1.114 155 M CB -0.565 32.093 32.600 0.096 0.000 1.361 155 M HN 0.357 nan 8.290 nan 0.000 0.408 156 D N -0.003 120.417 120.400 0.033 0.000 2.117 156 D HA -0.109 4.534 4.640 0.004 0.000 0.197 156 D C 2.099 178.415 176.300 0.027 0.000 0.987 156 D CA 1.704 55.725 54.000 0.035 0.000 0.829 156 D CB -0.385 40.431 40.800 0.028 0.000 0.961 156 D HN 0.466 nan 8.370 nan 0.000 0.460 157 I N 0.734 121.316 120.570 0.020 0.000 2.179 157 I HA -0.242 3.930 4.170 0.004 0.000 0.242 157 I C 2.390 178.520 176.117 0.022 0.000 1.088 157 I CA 0.805 62.116 61.300 0.020 0.000 1.357 157 I CB -0.206 37.804 38.000 0.018 0.000 1.051 157 I HN -0.120 nan 8.210 nan 0.000 0.409 158 S N 0.591 116.306 115.700 0.025 0.000 2.370 158 S HA -0.213 4.260 4.470 0.004 0.000 0.226 158 S C 1.962 176.579 174.600 0.028 0.000 1.033 158 S CA 1.453 59.669 58.200 0.026 0.000 1.011 158 S CB -0.222 62.996 63.200 0.031 0.000 0.852 158 S HN 0.382 nan 8.310 nan 0.000 0.457 159 K N 0.790 121.210 120.400 0.033 0.000 2.155 159 K HA -0.017 4.305 4.320 0.004 0.000 0.203 159 K C 2.210 178.826 176.600 0.026 0.000 1.052 159 K CA 0.874 57.181 56.287 0.034 0.000 0.948 159 K CB -0.061 32.464 32.500 0.043 0.000 0.728 159 K HN 0.220 nan 8.250 nan 0.000 0.448 160 K N 0.739 121.154 120.400 0.024 0.000 2.116 160 K HA -0.081 4.241 4.320 0.004 0.000 0.203 160 K C 1.315 177.925 176.600 0.016 0.000 1.052 160 K CA 1.101 57.400 56.287 0.020 0.000 0.952 160 K CB 0.440 32.952 32.500 0.019 0.000 0.729 160 K HN -0.037 nan 8.250 nan 0.000 0.446 161 E N -0.635 119.574 120.200 0.016 0.000 2.514 161 E HA 0.149 4.501 4.350 0.004 0.000 0.215 161 E C -0.149 176.457 176.600 0.010 0.000 0.946 161 E CA 0.216 56.624 56.400 0.013 0.000 1.038 161 E CB 0.793 30.501 29.700 0.013 0.000 1.069 161 E HN 0.226 nan 8.360 nan 0.000 0.503 162 M N 1.561 121.168 119.600 0.011 0.000 2.535 162 M HA 0.347 4.830 4.480 0.004 0.000 0.314 162 M C -2.517 173.786 176.300 0.005 0.000 1.153 162 M CA -2.163 53.142 55.300 0.008 0.000 0.924 162 M CB 2.785 35.392 32.600 0.012 0.000 1.710 162 M HN -0.264 nan 8.290 nan 0.000 0.451 163 P HA 0.166 nan 4.420 nan 0.000 0.272 163 P C -2.473 174.821 177.300 -0.010 0.000 1.230 163 P CA -1.085 62.009 63.100 -0.010 0.000 0.788 163 P CB 0.092 31.779 31.700 -0.022 0.000 0.949 164 P HA -0.057 nan 4.420 nan 0.000 0.237 164 P C 0.977 178.256 177.300 -0.035 0.000 1.178 164 P CA 1.166 64.257 63.100 -0.015 0.000 0.766 164 P CB -0.406 31.288 31.700 -0.010 0.000 0.876 165 T N -4.912 109.615 114.554 -0.045 0.000 3.107 165 T HA 0.024 4.377 4.350 0.004 0.000 0.249 165 T C 0.928 175.604 174.700 -0.041 0.000 1.096 165 T CA -0.441 61.623 62.100 -0.060 0.000 1.012 165 T CB -0.731 68.095 68.868 -0.071 0.000 0.977 165 T HN 0.005 nan 8.240 nan 0.000 0.527 166 N N 2.786 121.473 118.700 -0.022 0.000 2.412 166 N HA 0.032 4.774 4.740 0.004 0.000 0.258 166 N C -1.917 173.590 175.510 -0.004 0.000 1.236 166 N CA -1.126 51.919 53.050 -0.009 0.000 0.882 166 N CB 1.566 40.054 38.487 0.001 0.000 1.066 166 N HN -0.015 nan 8.380 nan 0.000 0.465 167 P HA -0.071 nan 4.420 nan 0.000 0.216 167 P C 1.335 178.647 177.300 0.020 0.000 1.150 167 P CA 1.129 64.234 63.100 0.008 0.000 0.837 167 P CB 0.278 31.988 31.700 0.017 0.000 0.786 168 I N -0.879 119.715 120.570 0.038 0.000 2.202 168 I HA -0.234 3.938 4.170 0.004 0.000 0.242 168 I C 2.708 178.837 176.117 0.020 0.000 1.091 168 I CA 1.359 62.684 61.300 0.043 0.000 1.368 168 I CB -0.464 37.592 38.000 0.093 0.000 1.058 168 I HN -0.161 nan 8.210 nan 0.000 0.410 169 R N 1.370 121.883 120.500 0.021 0.000 2.091 169 R HA -0.182 4.161 4.340 0.004 0.000 0.238 169 R C 2.327 178.640 176.300 0.020 0.000 1.136 169 R CA 1.595 57.707 56.100 0.021 0.000 0.959 169 R CB -0.273 30.038 30.300 0.018 0.000 0.856 169 R HN 0.305 nan 8.270 nan 0.000 0.437 170 L N -0.521 120.708 121.223 0.010 0.000 2.046 170 L HA -0.071 4.271 4.340 0.004 0.000 0.208 170 L C 2.597 179.475 176.870 0.014 0.000 1.077 170 L CA 1.443 56.288 54.840 0.008 0.000 0.747 170 L CB -0.688 41.363 42.059 -0.012 0.000 0.896 170 L HN 0.477 nan 8.230 nan 0.000 0.432 171 G N -0.010 108.793 108.800 0.005 0.000 2.408 171 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 171 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 171 G C 1.570 176.469 174.900 -0.002 0.000 1.150 171 G CA 0.650 45.749 45.100 -0.002 0.000 0.776 171 G HN 0.220 nan 8.290 nan 0.000 0.542 172 L N 1.536 122.758 121.223 -0.002 0.000 2.012 172 L HA 0.075 4.417 4.340 0.004 0.000 0.210 172 L C 2.998 179.874 176.870 0.010 0.000 1.073 172 L CA 2.395 57.236 54.840 0.001 0.000 0.748 172 L CB -0.829 41.236 42.059 0.011 0.000 0.891 172 L HN 0.219 nan 8.230 nan 0.000 0.431 173 A N -0.602 122.250 122.820 0.054 0.000 1.902 173 A HA -0.206 4.117 4.320 0.004 0.000 0.217 173 A C 2.281 179.922 177.584 0.095 0.000 1.181 173 A CA 1.906 54.007 52.037 0.106 0.000 0.623 173 A CB -1.105 17.955 19.000 0.100 0.000 0.818 173 A HN 0.531 nan 8.150 nan 0.000 0.443 174 L N 0.441 121.701 121.223 0.062 0.000 1.990 174 L HA -0.238 4.105 4.340 0.004 0.000 0.213 174 L C 1.880 178.790 176.870 0.067 0.000 1.072 174 L CA 2.633 57.510 54.840 0.062 0.000 0.755 174 L CB -0.682 41.394 42.059 0.029 0.000 0.889 174 L HN 0.373 nan 8.230 nan 0.000 0.432 175 N N -1.231 117.475 118.700 0.009 0.000 2.216 175 N HA -0.177 4.566 4.740 0.004 0.000 0.183 175 N C 1.665 177.062 175.510 -0.190 0.000 1.017 175 N CA 1.201 54.229 53.050 -0.038 0.000 0.861 175 N CB -0.539 37.933 38.487 -0.025 0.000 0.986 175 N HN 0.362 nan 8.380 nan 0.000 0.428 176 F N 1.738 121.352 119.950 -0.561 0.000 2.171 176 F HA -0.028 4.501 4.527 0.003 0.000 0.300 176 F C 2.198 177.865 175.800 -0.221 0.000 1.090 176 F CA 0.771 58.349 58.000 -0.703 0.000 1.293 176 F CB -0.659 38.001 39.000 -0.567 0.000 1.013 176 F HN -0.070 nan 8.300 nan 0.000 0.486 177 S N -0.144 115.620 115.700 0.107 0.000 2.368 177 S HA -0.162 4.311 4.470 0.004 0.000 0.225 177 S C 2.346 177.101 174.600 0.257 0.000 1.030 177 S CA 1.369 59.703 58.200 0.224 0.000 0.999 177 S CB -0.671 62.736 63.200 0.345 0.000 0.844 177 S HN 0.231 nan 8.310 nan 0.000 0.459 178 V N 1.571 121.664 119.914 0.298 0.000 2.332 178 V HA -0.196 3.926 4.120 0.004 0.000 0.248 178 V C 1.870 178.076 176.094 0.187 0.000 1.055 178 V CA 1.986 64.470 62.300 0.307 0.000 1.038 178 V CB -0.819 31.166 31.823 0.270 0.000 0.651 178 V HN 0.526 nan 8.190 nan 0.000 0.450 179 F N 0.819 120.770 119.950 0.002 0.000 2.065 179 F HA -0.288 4.241 4.527 0.003 0.000 0.298 179 F C 2.574 178.342 175.800 -0.053 0.000 1.112 179 F CA 2.335 60.328 58.000 -0.012 0.000 1.212 179 F CB -0.550 38.453 39.000 0.004 0.000 0.975 179 F HN 0.261 nan 8.300 nan 0.000 0.476 180 H N -1.576 117.445 119.070 -0.082 0.000 2.352 180 H HA -0.210 4.348 4.556 0.004 0.000 0.299 180 H C 2.110 177.239 175.328 -0.332 0.000 1.097 180 H CA 2.177 58.062 56.048 -0.272 0.000 1.311 180 H CB -1.179 28.451 29.762 -0.222 0.000 1.377 180 H HN 0.474 nan 8.280 nan 0.000 0.504 181 Y N 1.407 121.521 120.300 -0.310 0.000 2.184 181 Y HA -0.115 4.439 4.550 0.006 0.000 0.290 181 Y C 2.224 177.927 175.900 -0.329 0.000 1.129 181 Y CA 1.470 59.273 58.100 -0.494 0.000 1.144 181 Y CB 0.303 38.164 38.460 -0.998 0.000 0.995 181 Y HN 0.166 nan 8.280 nan 0.000 0.513 182 E N -1.159 119.004 120.200 -0.061 0.000 2.364 182 E HA 0.001 4.354 4.350 0.004 0.000 0.196 182 E C 1.441 177.966 176.600 -0.125 0.000 0.990 182 E CA 0.452 56.838 56.400 -0.023 0.000 0.886 182 E CB 0.469 30.239 29.700 0.117 0.000 0.866 182 E HN 0.398 nan 8.360 nan 0.000 0.493 183 I N -0.081 120.333 120.570 -0.259 0.000 3.443 183 I HA 0.115 4.287 4.170 0.004 0.000 0.277 183 I C 1.947 177.825 176.117 -0.398 0.000 1.169 183 I CA 0.553 61.664 61.300 -0.316 0.000 1.419 183 I CB -0.695 37.076 38.000 -0.383 0.000 1.331 183 I HN -0.106 nan 8.210 nan 0.000 0.458 184 A N 0.717 123.187 122.820 -0.584 0.000 2.307 184 A HA 0.058 4.380 4.320 0.004 0.000 0.218 184 A C 0.911 178.347 177.584 -0.246 0.000 1.228 184 A CA 0.348 52.135 52.037 -0.417 0.000 0.857 184 A CB -0.711 18.007 19.000 -0.470 0.000 0.897 184 A HN 0.538 nan 8.150 nan 0.000 0.495 185 N N -0.505 118.033 118.700 -0.270 0.000 2.740 185 N HA -0.157 4.585 4.740 0.004 0.000 0.248 185 N C -0.585 174.782 175.510 -0.237 0.000 1.062 185 N CA 1.054 53.955 53.050 -0.248 0.000 0.704 185 N CB -1.585 36.798 38.487 -0.174 0.000 0.968 185 N HN 0.208 nan 8.380 nan 0.000 0.547 186 S N -0.324 115.219 115.700 -0.262 0.000 2.139 186 S HA 0.267 4.739 4.470 0.004 0.000 0.183 186 S C -1.567 172.870 174.600 -0.273 0.000 1.473 186 S CA -0.610 57.453 58.200 -0.228 0.000 1.263 186 S CB 1.490 64.586 63.200 -0.175 0.000 1.170 186 S HN 0.279 nan 8.310 nan 0.000 0.430 187 P HA -0.134 nan 4.420 nan 0.000 0.218 187 P C 1.023 178.228 177.300 -0.158 0.000 1.149 187 P CA 1.156 64.057 63.100 -0.331 0.000 0.817 187 P CB 0.327 31.769 31.700 -0.429 0.000 0.785 188 E N -0.015 120.097 120.200 -0.146 0.000 2.077 188 E HA -0.211 4.142 4.350 0.004 0.000 0.193 188 E C 2.150 178.673 176.600 -0.128 0.000 0.989 188 E CA 1.017 57.357 56.400 -0.100 0.000 0.800 188 E CB -0.284 29.361 29.700 -0.091 0.000 0.746 188 E HN 0.224 nan 8.360 nan 0.000 0.452 189 E N 1.005 121.072 120.200 -0.221 0.000 2.077 189 E HA -0.168 4.185 4.350 0.004 0.000 0.193 189 E C 1.852 178.284 176.600 -0.281 0.000 0.989 189 E CA 1.335 57.525 56.400 -0.349 0.000 0.800 189 E CB -0.196 29.104 29.700 -0.667 0.000 0.746 189 E HN 0.240 nan 8.360 nan 0.000 0.452 190 A N 0.466 123.176 122.820 -0.182 0.000 1.883 190 A HA -0.178 4.145 4.320 0.004 0.000 0.217 190 A C 2.353 180.015 177.584 0.130 0.000 1.186 190 A CA 1.731 53.752 52.037 -0.027 0.000 0.624 190 A CB -0.777 18.074 19.000 -0.249 0.000 0.822 190 A HN 0.357 nan 8.150 nan 0.000 0.444 191 I N -0.963 119.673 120.570 0.111 0.000 2.202 191 I HA -0.205 3.968 4.170 0.004 0.000 0.242 191 I C 2.840 179.021 176.117 0.108 0.000 1.091 191 I CA 1.436 62.856 61.300 0.200 0.000 1.368 191 I CB -0.283 37.811 38.000 0.157 0.000 1.058 191 I HN 0.398 nan 8.210 nan 0.000 0.410 192 S N 0.937 116.656 115.700 0.033 0.000 2.359 192 S HA -0.213 4.259 4.470 0.004 0.000 0.224 192 S C 2.025 176.645 174.600 0.032 0.000 1.035 192 S CA 1.624 59.832 58.200 0.013 0.000 1.018 192 S CB -0.362 62.817 63.200 -0.036 0.000 0.876 192 S HN 0.329 nan 8.310 nan 0.000 0.448 193 L N 1.825 123.064 121.223 0.025 0.000 2.017 193 L HA 0.114 4.457 4.340 0.004 0.000 0.208 193 L C 2.499 179.432 176.870 0.105 0.000 1.073 193 L CA 2.235 57.108 54.840 0.055 0.000 0.745 193 L CB -1.341 40.744 42.059 0.044 0.000 0.894 193 L HN 0.317 nan 8.230 nan 0.000 0.432 194 A N -0.654 122.253 122.820 0.145 0.000 1.902 194 A HA -0.272 4.051 4.320 0.004 0.000 0.217 194 A C 2.481 180.140 177.584 0.125 0.000 1.181 194 A CA 2.082 54.204 52.037 0.143 0.000 0.623 194 A CB -0.626 18.468 19.000 0.157 0.000 0.818 194 A HN 0.520 nan 8.150 nan 0.000 0.443 195 K N -1.107 119.353 120.400 0.099 0.000 2.062 195 K HA -0.102 4.220 4.320 0.004 0.000 0.205 195 K C 2.051 178.729 176.600 0.130 0.000 1.051 195 K CA 1.698 58.039 56.287 0.090 0.000 0.941 195 K CB -0.286 32.243 32.500 0.049 0.000 0.719 195 K HN 0.436 nan 8.250 nan 0.000 0.440 196 T N 0.463 115.076 114.554 0.098 0.000 2.746 196 T HA -0.120 4.233 4.350 0.004 0.000 0.267 196 T C 1.741 176.500 174.700 0.099 0.000 1.039 196 T CA 1.905 64.057 62.100 0.087 0.000 1.142 196 T CB -0.391 68.514 68.868 0.062 0.000 0.866 196 T HN 0.351 nan 8.240 nan 0.000 0.444 197 T N 1.757 116.376 114.554 0.108 0.000 2.708 197 T HA -0.062 4.291 4.350 0.004 0.000 0.266 197 T C 1.549 176.303 174.700 0.090 0.000 1.037 197 T CA 1.115 63.269 62.100 0.091 0.000 1.146 197 T CB -0.557 68.369 68.868 0.098 0.000 0.865 197 T HN 0.352 nan 8.240 nan 0.000 0.435 198 F N 2.435 122.387 119.950 0.004 0.000 2.095 198 F HA -0.162 4.367 4.527 0.003 0.000 0.298 198 F C 1.949 177.748 175.800 -0.002 0.000 1.104 198 F CA 1.534 59.529 58.000 -0.009 0.000 1.232 198 F CB -0.348 38.641 39.000 -0.018 0.000 0.987 198 F HN 0.058 nan 8.300 nan 0.000 0.475 199 D N 0.001 120.542 120.400 0.234 0.000 2.144 199 D HA -0.192 4.450 4.640 0.004 0.000 0.199 199 D C 2.141 178.455 176.300 0.024 0.000 0.984 199 D CA 1.492 55.577 54.000 0.143 0.000 0.834 199 D CB -0.457 40.436 40.800 0.154 0.000 0.955 199 D HN 0.504 nan 8.370 nan 0.000 0.465 200 E N 0.199 120.411 120.200 0.020 0.000 2.106 200 E HA -0.079 4.273 4.350 0.004 0.000 0.192 200 E C 1.960 178.537 176.600 -0.037 0.000 0.984 200 E CA 0.843 57.246 56.400 0.005 0.000 0.806 200 E CB 0.075 29.787 29.700 0.020 0.000 0.750 200 E HN 0.177 nan 8.360 nan 0.000 0.458 201 A N 0.808 123.571 122.820 -0.096 0.000 1.898 201 A HA -0.174 4.148 4.320 0.004 0.000 0.216 201 A C 2.126 179.603 177.584 -0.178 0.000 1.181 201 A CA 1.277 53.224 52.037 -0.149 0.000 0.620 201 A CB -0.395 18.476 19.000 -0.216 0.000 0.819 201 A HN 0.245 nan 8.150 nan 0.000 0.442 202 M N -0.106 119.339 119.600 -0.257 0.000 2.089 202 M HA -0.237 4.246 4.480 0.004 0.000 0.257 202 M C 2.414 178.695 176.300 -0.031 0.000 1.071 202 M CA 1.898 57.088 55.300 -0.183 0.000 1.096 202 M CB -1.503 31.016 32.600 -0.135 0.000 1.330 202 M HN 0.498 nan 8.290 nan 0.000 0.403 203 A N -1.126 121.696 122.820 0.004 0.000 2.121 203 A HA -0.162 4.160 4.320 0.004 0.000 0.218 203 A C 1.808 179.487 177.584 0.158 0.000 1.154 203 A CA 2.002 54.085 52.037 0.077 0.000 0.679 203 A CB -0.659 18.375 19.000 0.058 0.000 0.795 203 A HN 0.527 nan 8.150 nan 0.000 0.458 204 D N -1.254 119.182 120.400 0.060 0.000 2.369 204 D HA 0.165 4.807 4.640 0.004 0.000 0.211 204 D C 1.523 177.769 176.300 -0.091 0.000 1.077 204 D CA -0.052 53.935 54.000 -0.022 0.000 0.842 204 D CB -0.105 40.664 40.800 -0.052 0.000 0.947 204 D HN 0.355 nan 8.370 nan 0.000 0.509 205 L N 0.608 121.835 121.223 0.007 0.000 2.127 205 L HA -0.169 4.173 4.340 0.004 0.000 0.211 205 L C 2.336 179.253 176.870 0.077 0.000 1.089 205 L CA 1.200 56.075 54.840 0.058 0.000 0.757 205 L CB -0.761 41.374 42.059 0.127 0.000 0.899 205 L HN 0.420 nan 8.230 nan 0.000 0.434 206 H N -0.945 118.162 119.070 0.061 0.000 2.518 206 H HA -0.110 4.448 4.556 0.004 0.000 0.289 206 H C 1.853 177.198 175.328 0.027 0.000 1.051 206 H CA 1.614 57.685 56.048 0.038 0.000 1.280 206 H CB -0.598 29.177 29.762 0.022 0.000 1.380 206 H HN 0.424 nan 8.280 nan 0.000 0.566 207 T N -1.093 113.156 114.554 -0.509 0.000 3.100 207 T HA 0.234 4.587 4.350 0.004 0.000 0.253 207 T C 0.962 175.587 174.700 -0.124 0.000 1.118 207 T CA -0.277 61.617 62.100 -0.343 0.000 1.058 207 T CB -0.133 68.508 68.868 -0.377 0.000 0.953 207 T HN 0.146 nan 8.240 nan 0.000 0.515 208 L N 2.456 123.644 121.223 -0.058 0.000 2.360 208 L HA 0.523 4.865 4.340 0.004 0.000 0.271 208 L C 0.890 177.770 176.870 0.016 0.000 1.057 208 L CA -1.144 53.697 54.840 0.001 0.000 0.803 208 L CB 1.545 43.639 42.059 0.058 0.000 1.207 208 L HN 0.247 nan 8.230 nan 0.000 0.445 209 S N -0.540 115.170 115.700 0.018 0.000 2.596 209 S HA -0.046 4.427 4.470 0.004 0.000 0.260 209 S C 1.009 175.630 174.600 0.034 0.000 1.336 209 S CA 0.155 58.363 58.200 0.013 0.000 0.993 209 S CB 1.448 64.655 63.200 0.012 0.000 0.923 209 S HN 0.622 nan 8.310 nan 0.000 0.567 210 E N 1.002 121.205 120.200 0.004 0.000 2.118 210 E HA -0.151 4.202 4.350 0.004 0.000 0.195 210 E C 2.170 178.823 176.600 0.089 0.000 0.992 210 E CA 2.215 58.620 56.400 0.009 0.000 0.804 210 E CB -1.544 28.143 29.700 -0.021 0.000 0.741 210 E HN 0.906 nan 8.360 nan 0.000 0.458 211 D N -0.684 119.752 120.400 0.060 0.000 2.117 211 D HA -0.097 4.546 4.640 0.004 0.000 0.198 211 D C 2.211 178.553 176.300 0.071 0.000 0.982 211 D CA 1.439 55.476 54.000 0.061 0.000 0.828 211 D CB -0.861 39.961 40.800 0.036 0.000 0.967 211 D HN 0.441 nan 8.370 nan 0.000 0.464 212 S N -1.067 114.672 115.700 0.067 0.000 2.368 212 S HA -0.059 4.413 4.470 0.004 0.000 0.225 212 S C 1.901 176.546 174.600 0.074 0.000 1.030 212 S CA 1.053 59.285 58.200 0.053 0.000 0.999 212 S CB -0.556 62.665 63.200 0.034 0.000 0.844 212 S HN 0.665 nan 8.310 nan 0.000 0.459 213 Y N 2.814 123.099 120.300 -0.023 0.000 2.114 213 Y HA -0.306 4.246 4.550 0.003 0.000 0.282 213 Y C 2.594 178.483 175.900 -0.020 0.000 1.165 213 Y CA 2.437 60.522 58.100 -0.026 0.000 1.148 213 Y CB -0.726 37.722 38.460 -0.020 0.000 0.972 213 Y HN 0.238 nan 8.280 nan 0.000 0.504 214 K N 0.102 120.609 120.400 0.179 0.000 2.063 214 K HA -0.190 4.132 4.320 0.004 0.000 0.208 214 K C 1.701 178.285 176.600 -0.027 0.000 1.048 214 K CA 2.044 58.373 56.287 0.070 0.000 0.928 214 K CB -1.186 31.376 32.500 0.103 0.000 0.713 214 K HN 0.546 nan 8.250 nan 0.000 0.442 215 D N 0.004 120.397 120.400 -0.011 0.000 2.117 215 D HA -0.052 4.591 4.640 0.004 0.000 0.198 215 D C 2.211 178.475 176.300 -0.060 0.000 0.982 215 D CA 1.651 55.639 54.000 -0.020 0.000 0.828 215 D CB -0.115 40.684 40.800 -0.001 0.000 0.967 215 D HN 0.406 nan 8.370 nan 0.000 0.464 216 S N -0.109 115.532 115.700 -0.097 0.000 2.371 216 S HA -0.111 4.361 4.470 0.004 0.000 0.224 216 S C 2.173 176.659 174.600 -0.190 0.000 1.029 216 S CA 1.602 59.723 58.200 -0.131 0.000 0.978 216 S CB -0.345 62.769 63.200 -0.143 0.000 0.833 216 S HN 0.501 nan 8.310 nan 0.000 0.466 217 T N 1.181 115.561 114.554 -0.290 0.000 2.915 217 T HA 0.064 4.417 4.350 0.004 0.000 0.269 217 T C 1.746 176.355 174.700 -0.153 0.000 1.071 217 T CA 0.702 62.618 62.100 -0.306 0.000 1.132 217 T CB -0.604 67.955 68.868 -0.514 0.000 0.878 217 T HN 0.277 nan 8.240 nan 0.000 0.479 218 L N 0.483 121.641 121.223 -0.108 0.000 1.971 218 L HA -0.035 4.307 4.340 0.004 0.000 0.215 218 L C 2.577 179.424 176.870 -0.038 0.000 1.072 218 L CA 1.873 56.682 54.840 -0.052 0.000 0.758 218 L CB -0.350 41.690 42.059 -0.031 0.000 0.889 218 L HN 0.254 nan 8.230 nan 0.000 0.433 219 I N -0.783 119.762 120.570 -0.042 0.000 2.394 219 I HA -0.303 3.870 4.170 0.004 0.000 0.251 219 I C 2.545 178.657 176.117 -0.008 0.000 1.136 219 I CA 1.092 62.378 61.300 -0.023 0.000 1.425 219 I CB -0.206 37.782 38.000 -0.021 0.000 1.079 219 I HN 0.370 nan 8.210 nan 0.000 0.425 220 M N 0.042 119.624 119.600 -0.030 0.000 2.106 220 M HA -0.285 4.198 4.480 0.004 0.000 0.259 220 M C 2.403 178.806 176.300 0.171 0.000 1.068 220 M CA 1.887 57.204 55.300 0.028 0.000 1.100 220 M CB -0.439 32.045 32.600 -0.194 0.000 1.351 220 M HN 0.156 nan 8.290 nan 0.000 0.404 221 Q N 0.902 120.749 119.800 0.078 0.000 2.170 221 Q HA -0.098 4.244 4.340 0.004 0.000 0.203 221 Q C 1.702 177.699 176.000 -0.005 0.000 0.976 221 Q CA 1.584 57.419 55.803 0.053 0.000 0.858 221 Q CB -0.390 28.355 28.738 0.013 0.000 0.907 221 Q HN 0.570 nan 8.270 nan 0.000 0.433 222 L N -0.577 120.636 121.223 -0.017 0.000 2.046 222 L HA -0.187 4.156 4.340 0.004 0.000 0.208 222 L C 2.303 179.112 176.870 -0.102 0.000 1.077 222 L CA 0.979 55.783 54.840 -0.060 0.000 0.747 222 L CB -0.600 41.433 42.059 -0.043 0.000 0.896 222 L HN 0.258 nan 8.230 nan 0.000 0.432 223 L N -0.317 120.884 121.223 -0.036 0.000 2.012 223 L HA -0.233 4.109 4.340 0.004 0.000 0.210 223 L C 2.864 179.633 176.870 -0.167 0.000 1.073 223 L CA 1.206 56.012 54.840 -0.056 0.000 0.748 223 L CB -0.481 41.647 42.059 0.115 0.000 0.891 223 L HN 0.226 nan 8.230 nan 0.000 0.431 224 R N 0.511 120.930 120.500 -0.135 0.000 2.096 224 R HA -0.171 4.172 4.340 0.004 0.000 0.235 224 R C 1.797 177.937 176.300 -0.266 0.000 1.127 224 R CA 1.732 57.668 56.100 -0.274 0.000 0.968 224 R CB -0.611 29.545 30.300 -0.240 0.000 0.861 224 R HN 0.309 nan 8.270 nan 0.000 0.440 225 D N 0.047 120.312 120.400 -0.225 0.000 2.123 225 D HA -0.143 4.500 4.640 0.004 0.000 0.196 225 D C 1.377 177.430 176.300 -0.412 0.000 0.992 225 D CA 1.188 55.036 54.000 -0.253 0.000 0.833 225 D CB -0.366 40.321 40.800 -0.189 0.000 0.954 225 D HN 0.254 nan 8.370 nan 0.000 0.455 226 N N 0.483 118.836 118.700 -0.579 0.000 2.084 226 N HA -0.068 4.675 4.740 0.004 0.000 0.190 226 N C 2.133 176.950 175.510 -1.156 0.000 1.030 226 N CA 0.353 52.701 53.050 -1.170 0.000 0.849 226 N CB -0.489 37.101 38.487 -1.495 0.000 1.012 226 N HN 0.225 nan 8.380 nan 0.000 0.423 227 L N 0.602 121.439 121.223 -0.643 0.000 2.042 227 L HA -0.177 4.166 4.340 0.004 0.000 0.210 227 L C 2.140 178.868 176.870 -0.237 0.000 1.076 227 L CA 1.179 55.828 54.840 -0.318 0.000 0.749 227 L CB -0.774 41.150 42.059 -0.224 0.000 0.893 227 L HN 0.176 nan 8.230 nan 0.000 0.432 228 T N -0.021 114.374 114.554 -0.264 0.000 2.746 228 T HA -0.197 4.156 4.350 0.004 0.000 0.267 228 T C 1.782 176.393 174.700 -0.149 0.000 1.039 228 T CA 1.344 63.338 62.100 -0.176 0.000 1.142 228 T CB -0.216 68.552 68.868 -0.166 0.000 0.866 228 T HN 0.131 nan 8.240 nan 0.000 0.444 229 L N -0.281 120.793 121.223 -0.249 0.000 2.093 229 L HA 0.054 4.397 4.340 0.004 0.000 0.208 229 L C 1.595 178.471 176.870 0.011 0.000 1.085 229 L CA 1.511 56.249 54.840 -0.171 0.000 0.755 229 L CB -0.610 41.260 42.059 -0.314 0.000 0.904 229 L HN 0.350 nan 8.230 nan 0.000 0.435 230 W N -0.306 120.899 121.300 -0.159 0.000 3.003 230 W HA 0.263 4.928 4.660 0.007 0.000 0.257 230 W C 1.172 177.685 176.519 -0.011 0.000 1.308 230 W CA 0.479 57.746 57.345 -0.130 0.000 1.529 230 W CB -1.563 27.743 29.460 -0.257 0.000 1.115 230 W HN 0.255 nan 8.180 nan 0.000 0.659 231 T N 0.000 114.656 114.554 0.170 0.000 3.816 231 T HA 0.000 4.352 4.350 0.004 0.000 0.228 231 T CA 0.000 62.161 62.100 0.101 0.000 1.349 231 T CB 0.000 68.907 68.868 0.065 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658