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 2qlr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYARFITAA SAARNPSPIR TMTDILSRGP KSMISLAGGL PNPNMFPFKT DATA SEQUENCE AVITVENGKT IQFGEEMMKR ALQYSPSAGI PELLSWLKQL QIKLHNPPTI DATA SEQUENCE HYPPSQGQMD LCVTSGSQQG LCKVFEMIIN PGDNVLLDEP AYSGTLQSLH DATA SEQUENCE PLGCNIINVA SDESGIVPDS LRDILSRWKP EDAKNPQKNT PKFLYTVPNG DATA SEQUENCE NNPTGNSLTS ERKKEIYELA RKYDFLIIED DPYYFLQFNK FRVPTFLSMD DATA SEQUENCE VDGRVIRADS FSXIISSGLR IGFLTGPKPL IERVILHIQV STLHPSTFNQ DATA SEQUENCE LMISQLLHEW GEEGFMAHVD RVIDFYSNQK DAILAAADKW LTGLAEWHVP DATA SEQUENCE AAGMFLWIKV KGINDVKELI EEKAVKMGVL MLPGNAFYVD SSAPSPYLRA DATA SEQUENCE SFSSASPEQM DVAFQVLAQL IKESL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.105 176.300 -0.325 0.000 1.140 1 M CA 0.000 55.077 55.300 -0.372 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.162 0.000 1.302 2 N N 1.138 119.721 118.700 -0.195 0.000 2.719 2 N HA 0.268 5.006 4.740 -0.004 0.000 0.243 2 N C -0.304 175.208 175.510 0.004 0.000 1.104 2 N CA 0.213 53.205 53.050 -0.096 0.000 0.981 2 N CB 0.048 38.476 38.487 -0.098 0.000 1.290 2 N HN 0.465 nan 8.380 nan 0.000 0.513 3 Y N 1.679 122.084 120.300 0.174 0.000 2.337 3 Y HA 0.014 4.562 4.550 -0.003 0.000 0.293 3 Y C 2.229 178.241 175.900 0.187 0.000 1.123 3 Y CA 0.707 58.970 58.100 0.272 0.000 1.201 3 Y CB 0.132 38.700 38.460 0.179 0.000 1.011 3 Y HN 0.639 nan 8.280 nan 0.000 0.545 4 A N 1.367 124.309 122.820 0.203 0.000 2.054 4 A HA -0.315 4.003 4.320 -0.004 0.000 0.223 4 A C 2.160 179.744 177.584 0.000 0.000 1.169 4 A CA 2.312 54.403 52.037 0.090 0.000 0.655 4 A CB -0.766 18.259 19.000 0.042 0.000 0.812 4 A HN 0.643 nan 8.150 nan 0.000 0.462 5 R N -2.062 118.351 120.500 -0.145 0.000 2.236 5 R HA 0.079 4.417 4.340 -0.004 0.000 0.208 5 R C 0.644 176.694 176.300 -0.417 0.000 1.036 5 R CA 1.268 57.149 56.100 -0.366 0.000 1.001 5 R CB -0.458 29.525 30.300 -0.528 0.000 0.896 5 R HN 0.459 nan 8.270 nan 0.000 0.464 6 F N 0.996 121.013 119.950 0.111 0.000 2.639 6 F HA 0.435 4.959 4.527 -0.004 0.000 0.300 6 F C 0.187 176.064 175.800 0.128 0.000 1.109 6 F CA -0.471 57.614 58.000 0.141 0.000 1.335 6 F CB 0.576 39.690 39.000 0.190 0.000 1.014 6 F HN -0.127 nan 8.300 nan 0.000 0.537 7 I N -0.218 120.476 120.570 0.206 0.000 2.468 7 I HA 0.147 4.315 4.170 -0.004 0.000 0.285 7 I C 0.329 176.498 176.117 0.087 0.000 1.039 7 I CA -0.456 60.933 61.300 0.148 0.000 1.074 7 I CB 1.684 39.763 38.000 0.133 0.000 1.228 7 I HN -0.190 nan 8.210 nan 0.000 0.436 8 T N 4.037 118.639 114.554 0.080 0.000 2.908 8 T HA -0.014 4.333 4.350 -0.004 0.000 0.325 8 T C 1.422 176.139 174.700 0.027 0.000 1.092 8 T CA 0.779 62.908 62.100 0.048 0.000 1.125 8 T CB 1.055 69.955 68.868 0.054 0.000 1.016 8 T HN 0.770 nan 8.240 nan 0.000 0.550 9 A N 3.036 125.865 122.820 0.014 0.000 1.917 9 A HA -0.062 4.256 4.320 -0.004 0.000 0.219 9 A C 2.569 180.153 177.584 -0.001 0.000 1.182 9 A CA 2.228 54.269 52.037 0.005 0.000 0.633 9 A CB -1.202 17.798 19.000 0.001 0.000 0.819 9 A HN 0.977 nan 8.150 nan 0.000 0.448 10 A N -0.758 122.058 122.820 -0.006 0.000 1.841 10 A HA -0.162 4.155 4.320 -0.004 0.000 0.216 10 A C 2.540 180.102 177.584 -0.037 0.000 1.199 10 A CA 2.507 54.529 52.037 -0.025 0.000 0.621 10 A CB -1.273 17.709 19.000 -0.031 0.000 0.835 10 A HN 0.681 nan 8.150 nan 0.000 0.445 11 S N -0.419 115.267 115.700 -0.024 0.000 2.359 11 S HA -0.093 4.375 4.470 -0.004 0.000 0.224 11 S C 2.204 176.804 174.600 -0.001 0.000 1.035 11 S CA 1.825 60.013 58.200 -0.020 0.000 1.018 11 S CB -0.655 62.555 63.200 0.017 0.000 0.876 11 S HN 1.004 nan 8.310 nan 0.000 0.448 12 A N 1.242 124.070 122.820 0.014 0.000 1.958 12 A HA -0.018 4.299 4.320 -0.004 0.000 0.221 12 A C 2.358 179.946 177.584 0.007 0.000 1.178 12 A CA 2.144 54.191 52.037 0.018 0.000 0.642 12 A CB -1.299 17.714 19.000 0.021 0.000 0.816 12 A HN 0.900 nan 8.150 nan 0.000 0.453 13 A N -0.753 122.065 122.820 -0.004 0.000 2.167 13 A HA 0.107 4.425 4.320 -0.004 0.000 0.214 13 A C 1.198 178.775 177.584 -0.012 0.000 1.151 13 A CA -0.221 51.812 52.037 -0.008 0.000 0.735 13 A CB -0.209 18.784 19.000 -0.012 0.000 0.802 13 A HN 0.530 nan 8.150 nan 0.000 0.467 14 R N 1.874 122.364 120.500 -0.018 0.000 2.504 14 R HA 0.054 4.391 4.340 -0.004 0.000 0.291 14 R C -0.856 175.441 176.300 -0.004 0.000 0.974 14 R CA 0.153 56.242 56.100 -0.017 0.000 1.077 14 R CB 0.023 30.311 30.300 -0.021 0.000 0.926 14 R HN 0.420 nan 8.270 nan 0.000 0.407 15 N N 3.861 122.560 118.700 -0.003 0.000 2.430 15 N HA 0.294 5.032 4.740 -0.004 0.000 0.298 15 N C -2.464 173.049 175.510 0.004 0.000 1.130 15 N CA -1.886 51.165 53.050 0.002 0.000 0.894 15 N CB 1.098 39.586 38.487 0.001 0.000 1.209 15 N HN 0.290 nan 8.380 nan 0.000 0.503 16 P HA 0.079 nan 4.420 nan 0.000 0.259 16 P C 0.081 177.383 177.300 0.003 0.000 1.211 16 P CA 0.363 63.466 63.100 0.006 0.000 0.810 16 P CB 0.427 32.130 31.700 0.005 0.000 0.815 17 S N 4.901 120.604 115.700 0.004 0.000 2.215 17 S HA 0.237 4.705 4.470 -0.004 0.000 0.153 17 S C -1.633 172.962 174.600 -0.009 0.000 1.352 17 S CA -0.103 58.096 58.200 -0.003 0.000 2.310 17 S CB -1.102 62.097 63.200 -0.001 0.000 0.348 17 S HN 0.535 nan 8.310 nan 0.000 0.354 18 P HA 0.531 nan 4.420 nan 0.000 0.283 18 P C -0.583 176.684 177.300 -0.055 0.000 1.278 18 P CA -0.345 62.730 63.100 -0.041 0.000 0.834 18 P CB 0.419 32.084 31.700 -0.058 0.000 1.150 19 I N -2.525 117.996 120.570 -0.082 0.000 6.132 19 I HA -0.283 3.885 4.170 -0.004 0.000 0.126 19 I C 1.196 177.283 176.117 -0.050 0.000 1.821 19 I CA 0.090 61.331 61.300 -0.098 0.000 2.038 19 I CB -1.404 36.500 38.000 -0.159 0.000 3.442 19 I HN 0.558 nan 8.210 nan 0.000 0.169 20 R N 0.831 121.309 120.500 -0.037 0.000 1.006 20 R HA 0.277 4.615 4.340 -0.004 0.000 0.064 20 R C 1.273 177.564 176.300 -0.015 0.000 0.561 20 R CA 0.396 56.482 56.100 -0.022 0.000 2.109 20 R CB -0.606 29.683 30.300 -0.019 0.000 0.629 20 R HN 0.324 nan 8.270 nan 0.000 0.779 21 T N -0.973 113.575 114.554 -0.011 0.000 4.678 21 T HA 0.095 4.443 4.350 -0.004 0.000 0.230 21 T C 0.831 175.526 174.700 -0.007 0.000 0.757 21 T CA 0.591 62.686 62.100 -0.008 0.000 0.966 21 T CB -0.808 68.056 68.868 -0.006 0.000 1.424 21 T HN 0.634 nan 8.240 nan 0.000 0.886 22 M N -1.068 118.527 119.600 -0.008 0.000 2.260 22 M HA 0.334 4.812 4.480 -0.004 0.000 0.189 22 M C 0.802 177.099 176.300 -0.005 0.000 1.833 22 M CA -0.267 55.029 55.300 -0.006 0.000 1.037 22 M CB -0.112 32.484 32.600 -0.006 0.000 1.463 22 M HN -0.055 nan 8.290 nan 0.000 0.594 23 T N 2.169 116.721 114.554 -0.005 0.000 3.624 23 T HA 0.156 4.503 4.350 -0.004 0.000 0.231 23 T C -0.028 174.667 174.700 -0.008 0.000 0.865 23 T CA 0.561 62.659 62.100 -0.005 0.000 0.926 23 T CB -0.725 68.143 68.868 -0.000 0.000 1.189 23 T HN 0.672 nan 8.240 nan 0.000 0.640 24 D N -0.179 120.216 120.400 -0.008 0.000 2.315 24 D HA 0.004 4.642 4.640 -0.004 0.000 0.272 24 D C 1.343 177.639 176.300 -0.007 0.000 1.238 24 D CA -0.323 53.672 54.000 -0.008 0.000 1.160 24 D CB -0.287 40.508 40.800 -0.008 0.000 1.780 24 D HN 0.289 nan 8.370 nan 0.000 0.484 25 I N 0.972 121.539 120.570 -0.006 0.000 3.419 25 I HA 0.181 4.349 4.170 -0.004 0.000 0.286 25 I C 1.378 177.492 176.117 -0.006 0.000 1.268 25 I CA 0.357 61.654 61.300 -0.006 0.000 1.414 25 I CB 0.164 38.161 38.000 -0.005 0.000 1.074 25 I HN 0.039 nan 8.210 nan 0.000 0.457 26 L N 0.067 121.286 121.223 -0.007 0.000 2.628 26 L HA 0.208 4.545 4.340 -0.004 0.000 0.229 26 L C 1.042 177.907 176.870 -0.009 0.000 1.137 26 L CA 0.332 55.167 54.840 -0.007 0.000 0.909 26 L CB 0.024 42.079 42.059 -0.006 0.000 1.137 26 L HN 0.042 nan 8.230 nan 0.000 0.470 27 S N 0.906 116.600 115.700 -0.010 0.000 2.257 27 S HA 0.437 4.905 4.470 -0.004 0.000 0.191 27 S C 0.648 175.242 174.600 -0.010 0.000 1.386 27 S CA -0.199 57.994 58.200 -0.012 0.000 1.233 27 S CB -0.484 62.708 63.200 -0.013 0.000 1.138 27 S HN 0.618 nan 8.310 nan 0.000 0.483 28 R N -0.229 120.265 120.500 -0.010 0.000 2.496 28 R HA -0.000 4.338 4.340 -0.004 0.000 0.034 28 R C 0.394 176.690 176.300 -0.008 0.000 0.510 28 R CA 0.081 56.176 56.100 -0.008 0.000 0.906 28 R CB -1.341 28.954 30.300 -0.007 0.000 0.836 28 R HN 0.410 nan 8.270 nan 0.000 0.579 29 G N 2.101 110.896 108.800 -0.008 0.000 2.488 29 G HA2 0.685 4.643 3.960 -0.004 0.000 0.318 29 G HA3 0.685 4.643 3.960 -0.004 0.000 0.318 29 G C -2.148 172.748 174.900 -0.008 0.000 1.188 29 G CA -1.065 44.031 45.100 -0.007 0.000 0.944 29 G HN 0.066 nan 8.290 nan 0.000 0.495 30 P HA 0.262 nan 4.420 nan 0.000 0.272 30 P C 0.163 177.459 177.300 -0.008 0.000 1.230 30 P CA -0.383 62.712 63.100 -0.007 0.000 0.788 30 P CB 1.469 33.165 31.700 -0.006 0.000 0.949 31 K N 0.126 120.521 120.400 -0.009 0.000 2.439 31 K HA -0.053 4.265 4.320 -0.004 0.000 0.197 31 K C 1.906 178.501 176.600 -0.009 0.000 1.041 31 K CA 1.165 57.446 56.287 -0.010 0.000 0.970 31 K CB -0.153 32.341 32.500 -0.010 0.000 0.773 31 K HN 0.510 nan 8.250 nan 0.000 0.479 32 S N 0.320 116.015 115.700 -0.008 0.000 2.461 32 S HA -0.059 4.408 4.470 -0.004 0.000 0.228 32 S C 0.935 175.531 174.600 -0.007 0.000 1.005 32 S CA -0.080 58.116 58.200 -0.007 0.000 0.942 32 S CB -0.307 62.889 63.200 -0.006 0.000 0.776 32 S HN 0.228 nan 8.310 nan 0.000 0.514 33 M N 2.157 121.752 119.600 -0.007 0.000 2.245 33 M HA 0.240 4.717 4.480 -0.004 0.000 0.335 33 M C -0.413 175.883 176.300 -0.006 0.000 1.155 33 M CA 0.221 55.517 55.300 -0.006 0.000 1.055 33 M CB 0.313 32.910 32.600 -0.006 0.000 1.670 33 M HN 0.518 nan 8.290 nan 0.000 0.447 34 I N 3.505 124.072 120.570 -0.006 0.000 2.465 34 I HA 0.565 4.732 4.170 -0.004 0.000 0.291 34 I C -1.273 174.841 176.117 -0.005 0.000 1.014 34 I CA -0.155 61.141 61.300 -0.006 0.000 1.093 34 I CB 2.012 40.008 38.000 -0.006 0.000 1.267 34 I HN 0.650 nan 8.210 nan 0.000 0.431 35 S N 6.734 122.432 115.700 -0.005 0.000 2.502 35 S HA 0.599 5.067 4.470 -0.004 0.000 0.304 35 S C -0.152 174.447 174.600 -0.002 0.000 1.097 35 S CA -0.713 57.486 58.200 -0.003 0.000 1.045 35 S CB 1.252 64.450 63.200 -0.003 0.000 1.019 35 S HN 0.761 nan 8.310 nan 0.000 0.481 36 L N 3.941 125.163 121.223 -0.001 0.000 3.066 36 L HA 0.418 4.756 4.340 -0.004 0.000 0.265 36 L C 1.426 178.297 176.870 0.001 0.000 1.232 36 L CA -0.118 54.721 54.840 -0.000 0.000 1.031 36 L CB 0.143 42.201 42.059 -0.001 0.000 1.379 36 L HN 0.766 nan 8.230 nan 0.000 0.563 37 A N -0.319 122.502 122.820 0.001 0.000 2.252 37 A HA 0.442 4.759 4.320 -0.004 0.000 0.213 37 A C 1.232 178.817 177.584 0.002 0.000 1.188 37 A CA 0.375 52.413 52.037 0.001 0.000 0.863 37 A CB 0.064 19.064 19.000 -0.001 0.000 0.893 37 A HN 0.328 nan 8.150 nan 0.000 0.495 38 G N -1.522 107.280 108.800 0.005 0.000 2.562 38 G HA2 0.423 4.380 3.960 -0.004 0.000 0.275 38 G HA3 0.423 4.380 3.960 -0.004 0.000 0.275 38 G C 0.660 175.568 174.900 0.014 0.000 1.196 38 G CA 0.126 45.230 45.100 0.007 0.000 0.908 38 G HN 0.557 nan 8.290 nan 0.000 0.524 39 G N -0.711 108.098 108.800 0.014 0.000 3.575 39 G HA2 0.360 4.318 3.960 -0.004 0.000 0.273 39 G HA3 0.360 4.318 3.960 -0.004 0.000 0.273 39 G C 0.371 175.319 174.900 0.081 0.000 1.053 39 G CA -0.396 44.719 45.100 0.026 0.000 0.803 39 G HN 0.400 nan 8.290 nan 0.000 0.528 40 L N 2.351 123.639 121.223 0.108 0.000 2.326 40 L HA 0.377 4.715 4.340 -0.004 0.000 0.278 40 L C -1.496 175.466 176.870 0.153 0.000 1.092 40 L CA -1.671 53.297 54.840 0.214 0.000 0.810 40 L CB 1.039 43.207 42.059 0.181 0.000 1.153 40 L HN 0.040 nan 8.230 nan 0.000 0.439 41 P HA 0.100 nan 4.420 nan 0.000 0.278 41 P C -0.853 176.400 177.300 -0.079 0.000 1.266 41 P CA -0.711 62.425 63.100 0.061 0.000 0.807 41 P CB 0.676 32.444 31.700 0.113 0.000 1.094 42 N N 1.890 120.496 118.700 -0.157 0.000 2.438 42 N HA 0.015 4.753 4.740 -0.004 0.000 0.267 42 N C -1.264 173.907 175.510 -0.565 0.000 1.222 42 N CA -1.189 51.716 53.050 -0.243 0.000 0.930 42 N CB 0.512 38.893 38.487 -0.177 0.000 1.083 42 N HN 0.249 nan 8.380 nan 0.000 0.476 43 P HA -0.044 nan 4.420 nan 0.000 0.230 43 P C 0.313 177.303 177.300 -0.516 0.000 1.158 43 P CA 0.682 63.318 63.100 -0.773 0.000 0.769 43 P CB 0.421 32.008 31.700 -0.189 0.000 0.807 44 N N -0.429 118.084 118.700 -0.311 0.000 2.573 44 N HA 0.009 4.747 4.740 -0.004 0.000 0.187 44 N C 1.384 176.804 175.510 -0.151 0.000 1.107 44 N CA 0.785 53.738 53.050 -0.162 0.000 0.918 44 N CB -0.123 38.298 38.487 -0.108 0.000 0.966 44 N HN 0.244 nan 8.380 nan 0.000 0.448 45 M N -0.309 119.128 119.600 -0.272 0.000 2.465 45 M HA 0.135 4.613 4.480 -0.004 0.000 0.249 45 M C -0.248 176.079 176.300 0.046 0.000 1.130 45 M CA 0.116 55.339 55.300 -0.128 0.000 1.067 45 M CB -0.231 32.277 32.600 -0.154 0.000 1.394 45 M HN -0.172 nan 8.290 nan 0.000 0.483 46 F N 2.587 122.527 119.950 -0.017 0.000 2.495 46 F HA 0.191 4.718 4.527 -0.000 0.000 0.365 46 F C -1.087 174.665 175.800 -0.080 0.000 1.090 46 F CA -2.421 55.566 58.000 -0.023 0.000 1.235 46 F CB -0.491 38.545 39.000 0.060 0.000 1.119 46 F HN 0.036 nan 8.300 nan 0.000 0.562 47 P HA -0.088 nan 4.420 nan 0.000 0.222 47 P C -0.150 177.007 177.300 -0.238 0.000 1.153 47 P CA 0.938 63.879 63.100 -0.265 0.000 0.798 47 P CB 0.063 31.460 31.700 -0.505 0.000 0.796 48 F N 0.229 120.232 119.950 0.088 0.000 2.410 48 F HA 0.331 4.854 4.527 -0.006 0.000 0.348 48 F C 1.688 177.566 175.800 0.130 0.000 1.106 48 F CA -0.396 57.656 58.000 0.087 0.000 1.163 48 F CB 0.609 39.649 39.000 0.066 0.000 1.129 48 F HN -0.349 nan 8.300 nan 0.000 0.516 49 K N 0.334 120.902 120.400 0.280 0.000 2.412 49 K HA 0.153 4.471 4.320 -0.004 0.000 0.201 49 K C 0.548 177.260 176.600 0.187 0.000 1.275 49 K CA 0.737 57.139 56.287 0.191 0.000 0.910 49 K CB 0.359 32.930 32.500 0.118 0.000 1.346 49 K HN 0.733 nan 8.250 nan 0.000 0.490 50 T N -1.421 113.242 114.554 0.182 0.000 2.906 50 T HA 0.823 5.170 4.350 -0.004 0.000 0.295 50 T C -1.269 173.528 174.700 0.162 0.000 1.075 50 T CA -0.871 61.330 62.100 0.169 0.000 1.005 50 T CB 2.442 71.374 68.868 0.107 0.000 1.136 50 T HN 0.080 nan 8.240 nan 0.000 0.498 51 A N 1.410 124.301 122.820 0.118 0.000 2.393 51 A HA 0.779 5.097 4.320 -0.004 0.000 0.306 51 A C -1.033 176.484 177.584 -0.112 0.000 1.050 51 A CA -0.757 51.268 52.037 -0.021 0.000 0.724 51 A CB 1.818 20.730 19.000 -0.147 0.000 1.248 51 A HN 0.986 nan 8.150 nan 0.000 0.424 52 V N 2.832 122.683 119.914 -0.106 0.000 2.540 52 V HA 0.582 4.700 4.120 -0.004 0.000 0.302 52 V C -0.603 175.403 176.094 -0.147 0.000 1.035 52 V CA -0.247 61.981 62.300 -0.119 0.000 0.873 52 V CB 1.571 33.358 31.823 -0.061 0.000 0.992 52 V HN 0.749 nan 8.190 nan 0.000 0.428 53 I N 3.730 124.193 120.570 -0.179 0.000 2.500 53 I HA 0.357 4.525 4.170 -0.004 0.000 0.286 53 I C 0.105 176.135 176.117 -0.146 0.000 1.063 53 I CA -0.359 60.835 61.300 -0.178 0.000 1.062 53 I CB 2.548 40.392 38.000 -0.260 0.000 1.223 53 I HN 0.736 nan 8.210 nan 0.000 0.435 54 T N 3.363 117.853 114.554 -0.107 0.000 2.882 54 T HA 0.706 5.054 4.350 -0.004 0.000 0.287 54 T C -0.343 174.301 174.700 -0.092 0.000 0.992 54 T CA -0.597 61.451 62.100 -0.086 0.000 1.076 54 T CB 1.837 70.671 68.868 -0.057 0.000 0.961 54 T HN 0.198 nan 8.240 nan 0.000 0.490 55 V N 2.523 122.386 119.914 -0.085 0.000 2.604 55 V HA 0.451 4.569 4.120 -0.004 0.000 0.305 55 V C 0.116 176.198 176.094 -0.019 0.000 1.043 55 V CA -1.024 61.226 62.300 -0.083 0.000 0.888 55 V CB 1.627 33.361 31.823 -0.148 0.000 0.995 55 V HN 1.065 nan 8.190 nan 0.000 0.429 56 E N 4.318 124.527 120.200 0.016 0.000 2.152 56 E HA 0.288 4.635 4.350 -0.004 0.000 0.285 56 E C 0.347 177.028 176.600 0.134 0.000 1.043 56 E CA 0.038 56.474 56.400 0.060 0.000 0.839 56 E CB 0.208 29.945 29.700 0.061 0.000 1.069 56 E HN 0.714 nan 8.360 nan 0.000 0.399 57 N N 2.064 120.844 118.700 0.134 0.000 2.993 57 N HA -0.110 4.628 4.740 -0.004 0.000 0.207 57 N C -0.400 175.293 175.510 0.306 0.000 0.916 57 N CA 1.089 54.255 53.050 0.192 0.000 1.033 57 N CB -1.139 37.479 38.487 0.218 0.000 1.028 57 N HN 0.602 nan 8.380 nan 0.000 0.565 58 G N -0.091 108.857 108.800 0.247 0.000 2.721 58 G HA2 0.571 4.529 3.960 -0.004 0.000 0.296 58 G HA3 0.571 4.529 3.960 -0.004 0.000 0.296 58 G C -0.996 173.916 174.900 0.020 0.000 1.383 58 G CA -0.229 44.978 45.100 0.180 0.000 0.788 58 G HN 0.288 nan 8.290 nan 0.000 0.500 59 K N -1.211 119.174 120.400 -0.026 0.000 2.087 59 K HA 0.637 4.955 4.320 -0.004 0.000 0.255 59 K C 0.448 176.999 176.600 -0.082 0.000 0.988 59 K CA -0.254 56.012 56.287 -0.036 0.000 0.915 59 K CB 1.429 33.918 32.500 -0.019 0.000 1.043 59 K HN 0.580 nan 8.250 nan 0.000 0.457 60 T N 1.087 115.601 114.554 -0.067 0.000 2.932 60 T HA 0.172 4.519 4.350 -0.004 0.000 0.312 60 T C 0.122 174.761 174.700 -0.101 0.000 1.071 60 T CA -0.431 61.615 62.100 -0.089 0.000 1.128 60 T CB -0.066 68.759 68.868 -0.071 0.000 0.984 60 T HN 0.484 nan 8.240 nan 0.000 0.549 61 I N 3.652 124.141 120.570 -0.136 0.000 2.354 61 I HA 0.331 4.499 4.170 -0.004 0.000 0.292 61 I C 0.218 176.250 176.117 -0.142 0.000 0.989 61 I CA -0.774 60.438 61.300 -0.147 0.000 1.188 61 I CB 1.618 39.483 38.000 -0.227 0.000 1.342 61 I HN 0.638 nan 8.210 nan 0.000 0.457 62 Q N 6.028 125.803 119.800 -0.042 0.000 2.321 62 Q HA 0.471 4.809 4.340 -0.004 0.000 0.270 62 Q C -1.499 174.620 176.000 0.198 0.000 1.032 62 Q CA -0.750 55.055 55.803 0.005 0.000 0.784 62 Q CB 2.997 31.741 28.738 0.009 0.000 1.264 62 Q HN 0.385 nan 8.270 nan 0.000 0.448 63 F N 1.326 121.221 119.950 -0.092 0.000 2.332 63 F HA 0.371 4.899 4.527 0.001 0.000 0.368 63 F C 0.977 176.751 175.800 -0.042 0.000 1.110 63 F CA -1.042 56.901 58.000 -0.095 0.000 1.087 63 F CB 0.914 39.836 39.000 -0.129 0.000 1.235 63 F HN 0.582 nan 8.300 nan 0.000 0.470 64 G N 2.885 111.762 108.800 0.128 0.000 2.683 64 G HA2 0.111 4.069 3.960 -0.004 0.000 0.260 64 G HA3 0.111 4.069 3.960 -0.004 0.000 0.260 64 G C 0.924 175.862 174.900 0.062 0.000 1.238 64 G CA -0.336 44.805 45.100 0.068 0.000 0.934 64 G HN 0.533 nan 8.290 nan 0.000 0.534 65 E N 0.096 120.323 120.200 0.046 0.000 2.038 65 E HA -0.153 4.194 4.350 -0.004 0.000 0.195 65 E C 2.152 178.766 176.600 0.024 0.000 1.000 65 E CA 1.225 57.652 56.400 0.046 0.000 0.803 65 E CB -0.219 29.499 29.700 0.031 0.000 0.750 65 E HN 0.516 nan 8.360 nan 0.000 0.448 66 E N 0.630 120.826 120.200 -0.007 0.000 2.017 66 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 66 E C 2.020 178.576 176.600 -0.073 0.000 0.997 66 E CA 0.599 56.980 56.400 -0.033 0.000 0.804 66 E CB -0.450 29.226 29.700 -0.040 0.000 0.757 66 E HN 0.101 nan 8.360 nan 0.000 0.448 67 M N 0.646 120.174 119.600 -0.119 0.000 3.267 67 M HA -0.265 4.213 4.480 -0.004 0.000 0.277 67 M C 2.282 178.431 176.300 -0.252 0.000 1.045 67 M CA 1.754 56.894 55.300 -0.268 0.000 1.055 67 M CB -1.154 31.255 32.600 -0.318 0.000 1.224 67 M HN 0.216 nan 8.290 nan 0.000 0.557 68 M N 0.182 119.727 119.600 -0.091 0.000 2.103 68 M HA -0.268 4.210 4.480 -0.004 0.000 0.255 68 M C 1.834 178.189 176.300 0.091 0.000 1.074 68 M CA 2.082 57.433 55.300 0.085 0.000 1.090 68 M CB -0.615 32.122 32.600 0.230 0.000 1.325 68 M HN 0.339 nan 8.290 nan 0.000 0.403 69 K N -1.124 119.317 120.400 0.068 0.000 2.074 69 K HA -0.234 4.084 4.320 -0.004 0.000 0.209 69 K C 2.275 178.916 176.600 0.068 0.000 1.048 69 K CA 1.842 58.186 56.287 0.096 0.000 0.926 69 K CB -0.434 32.092 32.500 0.043 0.000 0.713 69 K HN 0.454 nan 8.250 nan 0.000 0.444 70 R N 0.691 121.169 120.500 -0.037 0.000 2.115 70 R HA -0.041 4.296 4.340 -0.004 0.000 0.226 70 R C 2.122 178.382 176.300 -0.067 0.000 1.100 70 R CA 1.083 57.144 56.100 -0.066 0.000 0.980 70 R CB -0.094 30.123 30.300 -0.138 0.000 0.875 70 R HN 0.174 nan 8.270 nan 0.000 0.445 71 A N 0.786 123.532 122.820 -0.124 0.000 2.015 71 A HA -0.040 4.278 4.320 -0.004 0.000 0.219 71 A C 1.866 179.565 177.584 0.191 0.000 1.163 71 A CA 0.846 52.860 52.037 -0.039 0.000 0.646 71 A CB -0.156 18.748 19.000 -0.160 0.000 0.806 71 A HN 0.341 nan 8.150 nan 0.000 0.448 72 L N -0.975 120.368 121.223 0.200 0.000 2.607 72 L HA 0.143 4.481 4.340 -0.004 0.000 0.228 72 L C 0.884 177.850 176.870 0.160 0.000 1.123 72 L CA -0.203 54.740 54.840 0.172 0.000 0.890 72 L CB 0.011 42.240 42.059 0.284 0.000 1.103 72 L HN 0.386 nan 8.230 nan 0.000 0.468 73 Q N -0.583 119.312 119.800 0.157 0.000 2.195 73 Q HA 0.279 4.617 4.340 -0.004 0.000 0.250 73 Q C -0.856 175.191 176.000 0.078 0.000 0.988 73 Q CA -0.517 55.375 55.803 0.149 0.000 0.911 73 Q CB 0.841 29.668 28.738 0.149 0.000 1.258 73 Q HN 0.003 nan 8.270 nan 0.000 0.475 74 Y N 0.255 120.652 120.300 0.161 0.000 2.511 74 Y HA 0.315 4.860 4.550 -0.008 0.000 0.347 74 Y C 0.665 176.474 175.900 -0.153 0.000 1.257 74 Y CA 0.805 58.969 58.100 0.106 0.000 1.469 74 Y CB 0.760 39.310 38.460 0.151 0.000 1.353 74 Y HN 0.658 nan 8.280 nan 0.000 0.617 75 S N 0.581 116.068 115.700 -0.355 0.000 2.651 75 S HA 0.686 5.154 4.470 -0.004 0.000 0.279 75 S C -3.132 171.270 174.600 -0.329 0.000 1.148 75 S CA -1.947 56.053 58.200 -0.334 0.000 0.837 75 S CB 1.775 64.783 63.200 -0.320 0.000 1.138 75 S HN 0.237 nan 8.310 nan 0.000 0.478 76 P HA 0.185 nan 4.420 nan 0.000 0.267 76 P C 0.662 177.949 177.300 -0.021 0.000 1.201 76 P CA -0.050 63.008 63.100 -0.070 0.000 0.775 76 P CB 0.262 31.937 31.700 -0.040 0.000 0.854 77 S N 1.801 117.523 115.700 0.037 0.000 2.374 77 S HA -0.214 4.254 4.470 -0.004 0.000 0.227 77 S C 1.754 176.407 174.600 0.088 0.000 1.037 77 S CA 1.652 59.910 58.200 0.096 0.000 1.024 77 S CB -0.827 62.412 63.200 0.065 0.000 0.861 77 S HN 0.650 nan 8.310 nan 0.000 0.456 78 A N 0.766 123.615 122.820 0.049 0.000 2.178 78 A HA 0.578 4.896 4.320 -0.004 0.000 0.211 78 A C 1.050 178.658 177.584 0.040 0.000 1.157 78 A CA 0.614 52.676 52.037 0.041 0.000 0.780 78 A CB -0.302 18.712 19.000 0.022 0.000 0.828 78 A HN 0.894 nan 8.150 nan 0.000 0.476 79 G N -0.790 108.030 108.800 0.033 0.000 2.347 79 G HA2 0.272 4.230 3.960 -0.004 0.000 0.477 79 G HA3 0.272 4.230 3.960 -0.004 0.000 0.477 79 G C -0.338 174.557 174.900 -0.008 0.000 1.349 79 G CA -0.512 44.603 45.100 0.025 0.000 1.000 79 G HN 1.090 nan 8.290 nan 0.000 0.605 80 I N -0.603 119.957 120.570 -0.016 0.000 2.634 80 I HA 0.455 4.622 4.170 -0.004 0.000 0.284 80 I C -0.701 175.406 176.117 -0.017 0.000 1.124 80 I CA -1.652 59.628 61.300 -0.033 0.000 1.417 80 I CB 1.329 39.300 38.000 -0.048 0.000 1.396 80 I HN 0.362 nan 8.210 nan 0.000 0.571 81 P HA -0.261 nan 4.420 nan 0.000 0.215 81 P C 1.169 178.476 177.300 0.012 0.000 1.157 81 P CA 1.794 64.888 63.100 -0.009 0.000 0.874 81 P CB -0.208 31.479 31.700 -0.021 0.000 0.790 82 E N 0.162 120.363 120.200 0.001 0.000 2.204 82 E HA -0.166 4.181 4.350 -0.004 0.000 0.195 82 E C 2.110 178.814 176.600 0.174 0.000 0.990 82 E CA 0.990 57.417 56.400 0.045 0.000 0.821 82 E CB -1.209 28.435 29.700 -0.093 0.000 0.750 82 E HN 0.258 nan 8.360 nan 0.000 0.477 83 L N 0.396 121.670 121.223 0.086 0.000 2.202 83 L HA 0.100 4.438 4.340 -0.004 0.000 0.205 83 L C 2.413 179.313 176.870 0.051 0.000 1.083 83 L CA 0.771 55.654 54.840 0.073 0.000 0.790 83 L CB -0.214 41.849 42.059 0.006 0.000 0.942 83 L HN 0.016 nan 8.230 nan 0.000 0.452 84 L N -0.323 120.915 121.223 0.025 0.000 2.042 84 L HA -0.219 4.119 4.340 -0.004 0.000 0.210 84 L C 2.771 179.651 176.870 0.017 0.000 1.076 84 L CA 1.679 56.520 54.840 0.001 0.000 0.749 84 L CB -0.823 41.236 42.059 0.001 0.000 0.893 84 L HN 0.544 nan 8.230 nan 0.000 0.432 85 S N -0.701 115.033 115.700 0.057 0.000 2.368 85 S HA -0.247 4.221 4.470 -0.004 0.000 0.225 85 S C 1.847 176.489 174.600 0.070 0.000 1.030 85 S CA 0.919 59.155 58.200 0.060 0.000 0.999 85 S CB -0.931 62.320 63.200 0.085 0.000 0.844 85 S HN 0.604 nan 8.310 nan 0.000 0.459 86 W N 2.453 123.720 121.300 -0.056 0.000 2.354 86 W HA -0.076 4.581 4.660 -0.005 0.000 0.315 86 W C 1.620 178.013 176.519 -0.210 0.000 1.206 86 W CA 0.749 57.998 57.345 -0.160 0.000 1.290 86 W CB -0.842 28.446 29.460 -0.287 0.000 1.152 86 W HN 0.260 nan 8.180 nan 0.000 0.489 87 L N 1.832 123.138 121.223 0.138 0.000 2.012 87 L HA -0.232 4.105 4.340 -0.004 0.000 0.210 87 L C 2.584 179.344 176.870 -0.183 0.000 1.073 87 L CA 2.176 56.926 54.840 -0.151 0.000 0.748 87 L CB -1.711 40.047 42.059 -0.503 0.000 0.891 87 L HN -0.012 nan 8.230 nan 0.000 0.431 88 K N -0.886 119.441 120.400 -0.122 0.000 2.044 88 K HA -0.273 4.045 4.320 -0.004 0.000 0.210 88 K C 2.139 178.666 176.600 -0.123 0.000 1.049 88 K CA 1.626 57.860 56.287 -0.089 0.000 0.927 88 K CB -0.225 32.239 32.500 -0.059 0.000 0.713 88 K HN 0.199 nan 8.250 nan 0.000 0.443 89 Q N 1.403 121.100 119.800 -0.172 0.000 2.119 89 Q HA -0.110 4.228 4.340 -0.004 0.000 0.201 89 Q C 1.928 177.751 176.000 -0.294 0.000 0.972 89 Q CA 1.109 56.779 55.803 -0.221 0.000 0.847 89 Q CB -0.220 28.370 28.738 -0.247 0.000 0.903 89 Q HN 0.282 nan 8.270 nan 0.000 0.433 90 L N -0.115 120.873 121.223 -0.392 0.000 2.083 90 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 90 L C 2.030 178.821 176.870 -0.132 0.000 1.083 90 L CA 1.628 56.267 54.840 -0.335 0.000 0.752 90 L CB -0.336 41.491 42.059 -0.386 0.000 0.899 90 L HN 0.195 nan 8.230 nan 0.000 0.433 91 Q N -0.182 119.587 119.800 -0.051 0.000 2.124 91 Q HA -0.156 4.181 4.340 -0.004 0.000 0.202 91 Q C 2.330 178.308 176.000 -0.037 0.000 0.977 91 Q CA 2.038 57.877 55.803 0.060 0.000 0.850 91 Q CB -0.314 28.501 28.738 0.129 0.000 0.901 91 Q HN 0.628 nan 8.270 nan 0.000 0.429 92 I N 0.651 121.170 120.570 -0.084 0.000 2.202 92 I HA -0.252 3.916 4.170 -0.004 0.000 0.242 92 I C 2.242 178.292 176.117 -0.113 0.000 1.091 92 I CA 0.893 62.134 61.300 -0.098 0.000 1.368 92 I CB -0.282 37.653 38.000 -0.108 0.000 1.058 92 I HN 0.060 nan 8.210 nan 0.000 0.410 93 K N 0.642 120.960 120.400 -0.136 0.000 2.020 93 K HA -0.166 4.152 4.320 -0.004 0.000 0.212 93 K C 2.035 178.547 176.600 -0.146 0.000 1.050 93 K CA 1.561 57.769 56.287 -0.131 0.000 0.929 93 K CB -0.604 31.805 32.500 -0.151 0.000 0.714 93 K HN 0.180 nan 8.250 nan 0.000 0.443 94 L N -0.384 120.701 121.223 -0.230 0.000 2.209 94 L HA -0.057 4.281 4.340 -0.004 0.000 0.207 94 L C 1.459 178.028 176.870 -0.503 0.000 1.094 94 L CA 1.776 56.379 54.840 -0.395 0.000 0.790 94 L CB -0.623 41.036 42.059 -0.666 0.000 0.932 94 L HN 0.317 nan 8.230 nan 0.000 0.447 95 H N -1.858 117.178 119.070 -0.056 0.000 3.241 95 H HA 0.243 4.796 4.556 -0.004 0.000 0.260 95 H C -0.020 175.256 175.328 -0.087 0.000 1.084 95 H CA -0.252 55.746 56.048 -0.084 0.000 1.203 95 H CB 0.253 29.939 29.762 -0.126 0.000 1.524 95 H HN 0.133 nan 8.280 nan 0.000 0.521 96 N N 1.252 119.938 118.700 -0.024 0.000 2.689 96 N HA -0.121 4.617 4.740 -0.004 0.000 0.263 96 N C -2.691 172.781 175.510 -0.063 0.000 0.987 96 N CA 0.151 53.169 53.050 -0.053 0.000 0.782 96 N CB -1.228 37.230 38.487 -0.048 0.000 0.903 96 N HN 0.333 nan 8.380 nan 0.000 0.547 97 P HA 0.155 nan 4.420 nan 0.000 0.271 97 P C -1.620 175.570 177.300 -0.182 0.000 1.226 97 P CA -1.166 61.868 63.100 -0.110 0.000 0.765 97 P CB 0.382 32.011 31.700 -0.117 0.000 0.835 98 P HA -0.143 nan 4.420 nan 0.000 0.229 98 P C 1.028 178.044 177.300 -0.473 0.000 1.147 98 P CA 1.506 64.496 63.100 -0.183 0.000 0.766 98 P CB -0.075 31.586 31.700 -0.065 0.000 0.775 99 T N -1.761 112.455 114.554 -0.563 0.000 3.023 99 T HA 0.119 4.467 4.350 -0.004 0.000 0.253 99 T C 1.423 175.757 174.700 -0.610 0.000 1.038 99 T CA -0.219 61.307 62.100 -0.957 0.000 0.962 99 T CB -0.508 68.054 68.868 -0.510 0.000 1.018 99 T HN 0.072 nan 8.240 nan 0.000 0.521 100 I N -0.758 119.542 120.570 -0.450 0.000 2.248 100 I HA -0.156 4.012 4.170 -0.004 0.000 0.248 100 I C 1.322 177.247 176.117 -0.319 0.000 1.107 100 I CA 1.791 62.848 61.300 -0.405 0.000 1.373 100 I CB -0.579 37.091 38.000 -0.550 0.000 1.055 100 I HN 0.295 nan 8.210 nan 0.000 0.418 101 H N -1.207 117.824 119.070 -0.065 0.000 2.486 101 H HA 0.377 4.930 4.556 -0.004 0.000 0.284 101 H C -0.374 175.046 175.328 0.154 0.000 1.103 101 H CA -0.591 55.475 56.048 0.031 0.000 1.089 101 H CB -0.048 29.737 29.762 0.038 0.000 1.603 101 H HN 0.288 nan 8.280 nan 0.000 0.557 102 Y N 1.414 121.766 120.300 0.087 0.000 2.426 102 Y HA 0.066 4.613 4.550 -0.004 0.000 0.344 102 Y C -1.832 174.112 175.900 0.073 0.000 1.256 102 Y CA -2.526 55.620 58.100 0.075 0.000 1.451 102 Y CB 0.224 38.725 38.460 0.067 0.000 1.342 102 Y HN 0.073 nan 8.280 nan 0.000 0.600 103 P HA 0.003 nan 4.420 nan 0.000 0.269 103 P C -2.173 175.218 177.300 0.150 0.000 1.215 103 P CA -0.896 62.290 63.100 0.143 0.000 0.780 103 P CB 0.439 32.196 31.700 0.095 0.000 0.898 104 P HA -0.192 nan 4.420 nan 0.000 0.214 104 P C 1.582 178.942 177.300 0.099 0.000 1.162 104 P CA 1.766 64.917 63.100 0.084 0.000 0.879 104 P CB -0.396 31.335 31.700 0.052 0.000 0.786 105 S N -0.228 115.532 115.700 0.100 0.000 2.428 105 S HA -0.285 4.182 4.470 -0.004 0.000 0.240 105 S C 1.605 176.341 174.600 0.227 0.000 1.036 105 S CA 1.399 59.680 58.200 0.135 0.000 1.009 105 S CB -1.453 61.809 63.200 0.103 0.000 0.803 105 S HN 0.319 nan 8.310 nan 0.000 0.486 106 Q N 0.589 120.517 119.800 0.214 0.000 2.246 106 Q HA 0.396 4.734 4.340 -0.004 0.000 0.202 106 Q C 1.032 177.286 176.000 0.423 0.000 0.883 106 Q CA 0.171 56.135 55.803 0.269 0.000 0.952 106 Q CB 0.345 29.153 28.738 0.116 0.000 1.078 106 Q HN 0.784 nan 8.270 nan 0.000 0.493 107 G N 1.585 110.597 108.800 0.353 0.000 2.130 107 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.216 107 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.216 107 G C -0.039 174.957 174.900 0.160 0.000 0.999 107 G CA -0.153 45.105 45.100 0.264 0.000 0.686 107 G HN 0.391 nan 8.290 nan 0.000 0.515 108 Q N -0.134 119.754 119.800 0.147 0.000 2.348 108 Q HA 0.179 4.517 4.340 -0.004 0.000 0.331 108 Q C 1.112 177.092 176.000 -0.034 0.000 1.099 108 Q CA 0.222 56.050 55.803 0.042 0.000 1.021 108 Q CB 0.245 29.023 28.738 0.065 0.000 1.166 108 Q HN 0.532 nan 8.270 nan 0.000 0.393 109 M N 3.465 123.012 119.600 -0.089 0.000 2.252 109 M HA -0.033 4.445 4.480 -0.004 0.000 0.348 109 M C -0.678 175.587 176.300 -0.060 0.000 1.334 109 M CA 0.762 56.009 55.300 -0.089 0.000 1.071 109 M CB 0.336 32.864 32.600 -0.120 0.000 1.763 109 M HN 0.672 nan 8.290 nan 0.000 0.452 110 D N 3.742 124.110 120.400 -0.053 0.000 2.523 110 D HA 0.708 5.346 4.640 -0.004 0.000 0.236 110 D C -1.891 174.395 176.300 -0.025 0.000 1.094 110 D CA -0.432 53.546 54.000 -0.036 0.000 0.942 110 D CB 1.976 42.755 40.800 -0.036 0.000 1.447 110 D HN 0.650 nan 8.370 nan 0.000 0.479 111 L N 1.264 122.483 121.223 -0.008 0.000 2.472 111 L HA 0.667 5.005 4.340 -0.004 0.000 0.260 111 L C -1.495 175.389 176.870 0.024 0.000 0.963 111 L CA -0.466 54.386 54.840 0.021 0.000 0.829 111 L CB 1.377 43.450 42.059 0.025 0.000 1.348 111 L HN 0.780 nan 8.230 nan 0.000 0.408 112 C N 2.218 121.547 119.300 0.048 0.000 2.698 112 C HA 0.768 5.226 4.460 -0.004 0.000 0.309 112 C C -0.117 174.923 174.990 0.082 0.000 1.186 112 C CA -0.967 58.078 59.018 0.046 0.000 1.474 112 C CB 0.677 28.434 27.740 0.028 0.000 2.020 112 C HN 0.549 nan 8.230 nan 0.000 0.474 113 V N 3.717 123.674 119.914 0.073 0.000 2.637 113 V HA 0.525 4.643 4.120 -0.004 0.000 0.296 113 V C 1.090 177.235 176.094 0.084 0.000 1.046 113 V CA 0.773 63.133 62.300 0.100 0.000 1.066 113 V CB 1.011 32.883 31.823 0.081 0.000 0.968 113 V HN 1.158 nan 8.190 nan 0.000 0.483 114 T N 0.477 115.080 114.554 0.082 0.000 2.927 114 T HA 0.423 4.771 4.350 -0.004 0.000 0.286 114 T C 0.230 174.959 174.700 0.049 0.000 1.040 114 T CA -0.406 61.720 62.100 0.043 0.000 1.010 114 T CB 1.699 70.567 68.868 -0.001 0.000 1.177 114 T HN 0.615 nan 8.240 nan 0.000 0.546 115 S N 0.545 116.259 115.700 0.024 0.000 3.940 115 S HA 0.543 5.010 4.470 -0.004 0.000 0.210 115 S C 0.706 175.321 174.600 0.024 0.000 1.419 115 S CA 0.326 58.543 58.200 0.030 0.000 0.912 115 S CB -1.801 61.406 63.200 0.012 0.000 1.489 115 S HN 1.908 nan 8.310 nan 0.000 0.469 116 G N 1.889 110.712 108.800 0.038 0.000 2.663 116 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.686 116 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.686 116 G C 0.466 175.356 174.900 -0.017 0.000 1.246 116 G CA -0.235 44.879 45.100 0.023 0.000 0.795 116 G HN 1.314 nan 8.290 nan 0.000 0.627 117 S N -0.740 114.927 115.700 -0.055 0.000 2.461 117 S HA -0.023 4.445 4.470 -0.004 0.000 0.228 117 S C 1.831 176.372 174.600 -0.099 0.000 1.005 117 S CA 1.581 59.713 58.200 -0.113 0.000 0.942 117 S CB 0.056 63.147 63.200 -0.181 0.000 0.776 117 S HN 0.738 nan 8.310 nan 0.000 0.514 118 Q N 0.626 120.393 119.800 -0.056 0.000 2.291 118 Q HA -0.052 4.286 4.340 -0.004 0.000 0.205 118 Q C 2.337 178.295 176.000 -0.069 0.000 0.970 118 Q CA 0.947 56.727 55.803 -0.038 0.000 0.876 118 Q CB -0.158 28.604 28.738 0.040 0.000 0.935 118 Q HN 0.731 nan 8.270 nan 0.000 0.455 119 Q N -0.462 119.299 119.800 -0.064 0.000 2.119 119 Q HA -0.121 4.217 4.340 -0.004 0.000 0.201 119 Q C 1.818 177.747 176.000 -0.119 0.000 0.972 119 Q CA 1.402 57.157 55.803 -0.081 0.000 0.847 119 Q CB -0.030 28.670 28.738 -0.063 0.000 0.903 119 Q HN 0.421 nan 8.270 nan 0.000 0.433 120 G N 0.931 109.657 108.800 -0.123 0.000 2.408 120 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.215 120 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.215 120 G C 1.451 176.215 174.900 -0.226 0.000 1.156 120 G CA 0.109 45.124 45.100 -0.140 0.000 0.793 120 G HN 0.250 nan 8.290 nan 0.000 0.535 121 L N 0.095 121.140 121.223 -0.296 0.000 1.971 121 L HA -0.208 4.129 4.340 -0.004 0.000 0.215 121 L C 3.026 179.459 176.870 -0.728 0.000 1.072 121 L CA 1.618 56.115 54.840 -0.571 0.000 0.758 121 L CB -0.642 41.117 42.059 -0.500 0.000 0.889 121 L HN 0.391 nan 8.230 nan 0.000 0.433 122 C N 0.349 119.416 119.300 -0.389 0.000 2.398 122 C HA -0.228 4.230 4.460 -0.004 0.000 0.276 122 C C 2.801 177.729 174.990 -0.102 0.000 1.222 122 C CA 1.286 60.198 59.018 -0.176 0.000 1.746 122 C CB -0.579 27.128 27.740 -0.054 0.000 2.039 122 C HN 0.376 nan 8.230 nan 0.000 0.470 123 K N 0.027 120.352 120.400 -0.124 0.000 2.211 123 K HA -0.084 4.234 4.320 -0.004 0.000 0.204 123 K C 1.790 178.389 176.600 -0.001 0.000 1.047 123 K CA 1.356 57.621 56.287 -0.036 0.000 0.935 123 K CB -0.210 32.249 32.500 -0.068 0.000 0.728 123 K HN 0.490 nan 8.250 nan 0.000 0.452 124 V N 0.118 119.959 119.914 -0.122 0.000 2.323 124 V HA -0.176 3.942 4.120 -0.004 0.000 0.244 124 V C 1.776 177.922 176.094 0.087 0.000 1.041 124 V CA 1.522 63.769 62.300 -0.089 0.000 1.025 124 V CB -0.454 31.229 31.823 -0.233 0.000 0.656 124 V HN 0.274 nan 8.190 nan 0.000 0.451 125 F N 0.439 120.364 119.950 -0.041 0.000 2.087 125 F HA -0.300 4.225 4.527 -0.003 0.000 0.299 125 F C 2.610 178.463 175.800 0.089 0.000 1.100 125 F CA 1.841 59.857 58.000 0.027 0.000 1.226 125 F CB -0.247 38.765 39.000 0.019 0.000 0.983 125 F HN 0.220 nan 8.300 nan 0.000 0.479 126 E N 0.172 120.534 120.200 0.270 0.000 2.072 126 E HA -0.256 4.092 4.350 -0.004 0.000 0.191 126 E C 2.129 178.827 176.600 0.165 0.000 0.985 126 E CA 1.179 57.700 56.400 0.201 0.000 0.801 126 E CB -0.192 29.637 29.700 0.215 0.000 0.750 126 E HN 0.402 nan 8.360 nan 0.000 0.452 127 M N 0.249 119.945 119.600 0.160 0.000 2.374 127 M HA -0.127 4.351 4.480 -0.004 0.000 0.264 127 M C 1.475 177.871 176.300 0.160 0.000 1.067 127 M CA 1.521 56.900 55.300 0.131 0.000 1.103 127 M CB 0.163 32.828 32.600 0.109 0.000 1.402 127 M HN 0.096 nan 8.290 nan 0.000 0.444 128 I N -0.482 120.218 120.570 0.216 0.000 3.300 128 I HA 0.127 4.295 4.170 -0.004 0.000 0.279 128 I C 0.466 176.727 176.117 0.239 0.000 1.172 128 I CA -0.005 61.462 61.300 0.278 0.000 1.431 128 I CB 0.525 38.769 38.000 0.406 0.000 1.240 128 I HN 0.063 nan 8.210 nan 0.000 0.453 129 I N 2.514 123.220 120.570 0.226 0.000 2.325 129 I HA 0.114 4.282 4.170 -0.004 0.000 0.291 129 I C -0.401 175.762 176.117 0.077 0.000 1.019 129 I CA -0.241 61.150 61.300 0.152 0.000 1.302 129 I CB 0.381 38.465 38.000 0.141 0.000 1.401 129 I HN 0.157 nan 8.210 nan 0.000 0.485 130 N N 7.739 126.463 118.700 0.041 0.000 2.508 130 N HA 0.362 5.100 4.740 -0.004 0.000 0.285 130 N C -2.486 173.019 175.510 -0.008 0.000 1.144 130 N CA -1.675 51.383 53.050 0.013 0.000 0.978 130 N CB 0.928 39.418 38.487 0.005 0.000 1.180 130 N HN 0.195 nan 8.380 nan 0.000 0.484 131 P HA 0.084 nan 4.420 nan 0.000 0.264 131 P C 0.766 178.049 177.300 -0.027 0.000 1.193 131 P CA 0.776 63.860 63.100 -0.026 0.000 0.763 131 P CB 0.386 32.071 31.700 -0.026 0.000 0.810 132 G N 2.281 111.060 108.800 -0.035 0.000 2.254 132 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.225 132 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.225 132 G C 0.091 174.968 174.900 -0.039 0.000 1.003 132 G CA -0.367 44.715 45.100 -0.029 0.000 0.622 132 G HN 0.488 nan 8.290 nan 0.000 0.507 133 D N 1.734 122.101 120.400 -0.055 0.000 2.449 133 D HA 0.303 4.941 4.640 -0.004 0.000 0.236 133 D C 0.497 176.722 176.300 -0.125 0.000 1.149 133 D CA 0.270 54.219 54.000 -0.085 0.000 0.878 133 D CB 0.341 41.092 40.800 -0.082 0.000 1.198 133 D HN 0.315 nan 8.370 nan 0.000 0.446 134 N N 0.539 119.147 118.700 -0.154 0.000 2.456 134 N HA 0.384 5.121 4.740 -0.004 0.000 0.288 134 N C -0.566 174.736 175.510 -0.347 0.000 1.059 134 N CA -0.482 52.459 53.050 -0.180 0.000 0.946 134 N CB 1.793 40.228 38.487 -0.087 0.000 1.150 134 N HN 0.162 nan 8.380 nan 0.000 0.479 135 V N -0.660 119.021 119.914 -0.389 0.000 2.789 135 V HA 0.602 4.719 4.120 -0.004 0.000 0.311 135 V C -0.419 175.448 176.094 -0.379 0.000 1.073 135 V CA -1.073 60.848 62.300 -0.632 0.000 0.921 135 V CB 1.706 32.981 31.823 -0.913 0.000 1.009 135 V HN 0.385 nan 8.190 nan 0.000 0.426 136 L N 5.657 126.671 121.223 -0.349 0.000 2.275 136 L HA 0.732 5.069 4.340 -0.004 0.000 0.288 136 L C -0.179 176.676 176.870 -0.025 0.000 1.046 136 L CA -0.415 54.310 54.840 -0.193 0.000 0.805 136 L CB 1.366 43.244 42.059 -0.301 0.000 1.193 136 L HN 0.720 nan 8.230 nan 0.000 0.426 137 L N 0.382 121.614 121.223 0.016 0.000 2.389 137 L HA 0.693 5.030 4.340 -0.004 0.000 0.249 137 L C -1.577 175.337 176.870 0.074 0.000 1.083 137 L CA -0.772 54.139 54.840 0.118 0.000 0.876 137 L CB 2.086 44.286 42.059 0.235 0.000 1.489 137 L HN 0.554 nan 8.230 nan 0.000 0.412 138 D N -0.397 120.059 120.400 0.093 0.000 2.278 138 D HA 0.374 5.012 4.640 -0.004 0.000 0.245 138 D C -0.800 175.513 176.300 0.022 0.000 1.052 138 D CA -0.325 53.707 54.000 0.055 0.000 0.834 138 D CB 2.565 43.396 40.800 0.051 0.000 1.194 138 D HN 0.590 nan 8.370 nan 0.000 0.481 139 E N 1.762 121.965 120.200 0.006 0.000 2.277 139 E HA 0.288 4.636 4.350 -0.004 0.000 0.274 139 E C -2.043 174.490 176.600 -0.111 0.000 1.022 139 E CA -1.848 54.500 56.400 -0.086 0.000 0.853 139 E CB 1.237 30.930 29.700 -0.011 0.000 1.086 139 E HN 0.381 nan 8.360 nan 0.000 0.397 140 P HA 0.076 nan 4.420 nan 0.000 0.271 140 P C -1.378 175.720 177.300 -0.336 0.000 1.216 140 P CA -0.108 62.615 63.100 -0.627 0.000 0.776 140 P CB 0.909 32.112 31.700 -0.828 0.000 0.881 141 A N 3.510 126.211 122.820 -0.199 0.000 2.365 141 A HA 0.362 4.680 4.320 -0.004 0.000 0.318 141 A C -0.745 176.937 177.584 0.163 0.000 1.091 141 A CA -0.980 51.063 52.037 0.010 0.000 0.763 141 A CB 0.543 19.554 19.000 0.018 0.000 1.248 141 A HN 0.622 nan 8.150 nan 0.000 0.442 142 Y N 2.721 123.102 120.300 0.136 0.000 2.944 142 Y HA -0.086 4.461 4.550 -0.004 0.000 0.340 142 Y C 1.642 177.616 175.900 0.123 0.000 1.275 142 Y CA 0.872 59.103 58.100 0.219 0.000 1.590 142 Y CB 0.710 39.299 38.460 0.216 0.000 1.218 142 Y HN 0.882 nan 8.280 nan 0.000 0.576 143 S N 3.109 118.627 115.700 -0.303 0.000 2.400 143 S HA -0.195 4.273 4.470 -0.004 0.000 0.232 143 S C 2.010 176.205 174.600 -0.676 0.000 1.025 143 S CA 0.940 58.806 58.200 -0.557 0.000 0.993 143 S CB -0.928 61.862 63.200 -0.683 0.000 0.808 143 S HN 0.965 nan 8.310 nan 0.000 0.478 144 G N 1.494 109.493 108.800 -1.335 0.000 2.418 144 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.217 144 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.217 144 G C 1.481 176.126 174.900 -0.426 0.000 1.158 144 G CA 1.388 45.959 45.100 -0.882 0.000 0.771 144 G HN 0.538 nan 8.290 nan 0.000 0.545 145 T N 1.324 115.661 114.554 -0.361 0.000 2.788 145 T HA -0.018 4.330 4.350 -0.004 0.000 0.268 145 T C 2.407 176.994 174.700 -0.189 0.000 1.044 145 T CA 0.748 62.789 62.100 -0.098 0.000 1.139 145 T CB -0.187 68.600 68.868 -0.135 0.000 0.867 145 T HN 0.136 nan 8.240 nan 0.000 0.454 146 L N 0.750 121.842 121.223 -0.218 0.000 2.083 146 L HA -0.122 4.216 4.340 -0.004 0.000 0.209 146 L C 2.833 179.627 176.870 -0.127 0.000 1.083 146 L CA 1.146 55.883 54.840 -0.173 0.000 0.752 146 L CB -0.379 41.576 42.059 -0.173 0.000 0.899 146 L HN 0.247 nan 8.230 nan 0.000 0.433 147 Q N -1.464 118.250 119.800 -0.144 0.000 2.398 147 Q HA -0.046 4.292 4.340 -0.004 0.000 0.204 147 Q C 2.317 178.314 176.000 -0.005 0.000 0.932 147 Q CA 1.092 56.848 55.803 -0.078 0.000 0.916 147 Q CB 0.324 28.992 28.738 -0.117 0.000 1.024 147 Q HN 0.406 nan 8.270 nan 0.000 0.504 148 S N 0.028 115.725 115.700 -0.004 0.000 2.478 148 S HA 0.068 4.536 4.470 -0.004 0.000 0.222 148 S C 1.816 176.439 174.600 0.038 0.000 1.008 148 S CA 0.084 58.328 58.200 0.073 0.000 0.928 148 S CB 0.148 63.457 63.200 0.182 0.000 0.781 148 S HN 0.273 nan 8.310 nan 0.000 0.518 149 L N 0.687 121.865 121.223 -0.074 0.000 2.270 149 L HA 0.086 4.423 4.340 -0.004 0.000 0.210 149 L C 2.624 179.462 176.870 -0.054 0.000 1.104 149 L CA 0.963 55.708 54.840 -0.159 0.000 0.804 149 L CB -0.697 41.178 42.059 -0.308 0.000 0.937 149 L HN 0.516 nan 8.230 nan 0.000 0.450 150 H N 2.123 121.135 119.070 -0.096 0.000 2.265 150 H HA -0.149 4.405 4.556 -0.004 0.000 0.295 150 H C -0.622 174.679 175.328 -0.045 0.000 1.084 150 H CA 2.122 58.128 56.048 -0.069 0.000 1.261 150 H CB -0.783 28.942 29.762 -0.062 0.000 1.360 150 H HN 0.169 nan 8.280 nan 0.000 0.487 151 P HA -0.054 nan 4.420 nan 0.000 0.233 151 P C 1.266 178.478 177.300 -0.147 0.000 1.167 151 P CA 0.533 63.481 63.100 -0.253 0.000 0.770 151 P CB -0.059 31.587 31.700 -0.090 0.000 0.837 152 L N -0.597 120.572 121.223 -0.089 0.000 2.552 152 L HA 0.238 4.576 4.340 -0.004 0.000 0.227 152 L C 1.864 178.692 176.870 -0.071 0.000 1.146 152 L CA 1.090 55.903 54.840 -0.045 0.000 0.858 152 L CB -1.676 40.383 42.059 -0.000 0.000 0.969 152 L HN 0.113 nan 8.230 nan 0.000 0.451 153 G N -0.722 108.007 108.800 -0.118 0.000 2.203 153 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.263 153 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.263 153 G C 0.642 175.496 174.900 -0.077 0.000 1.012 153 G CA 0.346 45.383 45.100 -0.105 0.000 0.749 153 G HN 0.512 nan 8.290 nan 0.000 0.512 154 C N -1.030 118.220 119.300 -0.084 0.000 2.705 154 C HA 0.650 5.108 4.460 -0.004 0.000 0.382 154 C C 0.812 175.751 174.990 -0.086 0.000 1.322 154 C CA -1.595 57.364 59.018 -0.098 0.000 2.290 154 C CB 0.820 28.470 27.740 -0.151 0.000 2.650 154 C HN 0.479 nan 8.230 nan 0.000 0.695 155 N N 0.867 119.515 118.700 -0.087 0.000 2.426 155 N HA 0.414 5.152 4.740 -0.004 0.000 0.257 155 N C -0.870 174.584 175.510 -0.093 0.000 1.002 155 N CA -0.228 52.784 53.050 -0.064 0.000 0.942 155 N CB 0.517 38.984 38.487 -0.034 0.000 1.112 155 N HN 0.675 nan 8.380 nan 0.000 0.499 156 I N 4.810 125.331 120.570 -0.080 0.000 2.337 156 I HA 0.225 4.393 4.170 -0.004 0.000 0.291 156 I C 0.361 176.443 176.117 -0.058 0.000 1.046 156 I CA -0.267 60.977 61.300 -0.094 0.000 1.324 156 I CB 0.626 38.579 38.000 -0.079 0.000 1.409 156 I HN 0.277 nan 8.210 nan 0.000 0.494 157 I N 6.260 126.789 120.570 -0.069 0.000 2.336 157 I HA 0.204 4.371 4.170 -0.004 0.000 0.292 157 I C 0.127 176.228 176.117 -0.027 0.000 0.991 157 I CA -0.545 60.733 61.300 -0.036 0.000 1.227 157 I CB 1.209 39.191 38.000 -0.029 0.000 1.366 157 I HN 0.526 nan 8.210 nan 0.000 0.466 158 N N 5.721 124.422 118.700 0.001 0.000 2.488 158 N HA 0.292 5.030 4.740 -0.004 0.000 0.274 158 N C -1.090 174.431 175.510 0.019 0.000 1.111 158 N CA -0.189 52.874 53.050 0.021 0.000 0.974 158 N CB 1.191 39.710 38.487 0.052 0.000 1.089 158 N HN 0.279 nan 8.380 nan 0.000 0.465 159 V N 2.645 122.572 119.914 0.023 0.000 2.370 159 V HA 0.577 4.695 4.120 -0.004 0.000 0.283 159 V C 0.447 176.569 176.094 0.046 0.000 1.023 159 V CA -1.213 61.102 62.300 0.025 0.000 0.857 159 V CB 0.750 32.582 31.823 0.014 0.000 0.985 159 V HN 0.903 nan 8.190 nan 0.000 0.443 160 A N 4.844 127.695 122.820 0.051 0.000 2.540 160 A HA 0.530 4.848 4.320 -0.004 0.000 0.239 160 A C 0.648 178.270 177.584 0.065 0.000 1.061 160 A CA 0.461 52.537 52.037 0.065 0.000 0.758 160 A CB -0.025 19.013 19.000 0.063 0.000 0.991 160 A HN 1.172 nan 8.150 nan 0.000 0.502 161 S N 1.135 116.879 115.700 0.073 0.000 2.661 161 S HA 0.879 5.347 4.470 -0.004 0.000 0.285 161 S C -0.969 173.679 174.600 0.079 0.000 1.138 161 S CA -0.154 58.085 58.200 0.065 0.000 0.855 161 S CB 2.132 65.364 63.200 0.053 0.000 1.136 161 S HN 1.030 nan 8.310 nan 0.000 0.484 162 D N -0.568 119.867 120.400 0.060 0.000 3.145 162 D HA 0.240 4.878 4.640 -0.004 0.000 0.345 162 D C 0.260 176.541 176.300 -0.032 0.000 1.391 162 D CA -0.623 53.410 54.000 0.056 0.000 0.930 162 D CB -0.557 40.269 40.800 0.043 0.000 1.451 162 D HN 0.377 nan 8.370 nan 0.000 0.555 163 E N -0.193 119.877 120.200 -0.218 0.000 2.233 163 E HA -0.097 4.251 4.350 -0.004 0.000 0.199 163 E C 1.059 177.575 176.600 -0.139 0.000 1.004 163 E CA 1.984 58.146 56.400 -0.396 0.000 0.819 163 E CB -0.284 29.062 29.700 -0.590 0.000 0.738 163 E HN 0.293 nan 8.360 nan 0.000 0.478 164 S N -0.713 114.944 115.700 -0.073 0.000 2.568 164 S HA 0.442 4.910 4.470 -0.004 0.000 0.232 164 S C 0.510 175.112 174.600 0.003 0.000 0.975 164 S CA 0.123 58.307 58.200 -0.027 0.000 0.949 164 S CB 0.592 63.782 63.200 -0.017 0.000 0.829 164 S HN 0.528 nan 8.310 nan 0.000 0.479 165 G N 2.193 111.000 108.800 0.010 0.000 2.512 165 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.210 165 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.210 165 G C -0.313 174.618 174.900 0.053 0.000 1.295 165 G CA -0.546 44.575 45.100 0.034 0.000 0.934 165 G HN 0.728 nan 8.290 nan 0.000 0.554 166 I N -0.722 119.893 120.570 0.076 0.000 2.880 166 I HA 0.447 4.614 4.170 -0.004 0.000 0.296 166 I C 0.715 176.879 176.117 0.078 0.000 1.220 166 I CA -0.391 60.957 61.300 0.080 0.000 1.435 166 I CB 0.683 38.738 38.000 0.092 0.000 1.339 166 I HN 0.745 nan 8.210 nan 0.000 0.583 167 V N 8.336 128.291 119.914 0.068 0.000 2.353 167 V HA 0.203 4.321 4.120 -0.004 0.000 0.264 167 V C -1.279 174.858 176.094 0.072 0.000 1.049 167 V CA -0.974 61.365 62.300 0.065 0.000 0.896 167 V CB 0.348 32.205 31.823 0.057 0.000 1.025 167 V HN 0.780 nan 8.190 nan 0.000 0.475 168 P HA -0.202 nan 4.420 nan 0.000 0.218 168 P C 1.089 178.436 177.300 0.079 0.000 1.154 168 P CA 1.521 64.676 63.100 0.093 0.000 0.872 168 P CB 0.203 31.963 31.700 0.100 0.000 0.790 169 D N -1.368 119.071 120.400 0.066 0.000 2.219 169 D HA -0.109 4.529 4.640 -0.004 0.000 0.205 169 D C 2.028 178.356 176.300 0.048 0.000 0.970 169 D CA 1.168 55.203 54.000 0.058 0.000 0.851 169 D CB -0.703 40.127 40.800 0.050 0.000 0.943 169 D HN 0.199 nan 8.370 nan 0.000 0.488 170 S N 0.387 116.115 115.700 0.046 0.000 2.368 170 S HA -0.122 4.346 4.470 -0.004 0.000 0.224 170 S C 1.888 176.503 174.600 0.025 0.000 1.029 170 S CA 0.280 58.501 58.200 0.035 0.000 0.988 170 S CB -0.207 63.017 63.200 0.040 0.000 0.838 170 S HN 0.079 nan 8.310 nan 0.000 0.462 171 L N 2.276 123.521 121.223 0.036 0.000 2.012 171 L HA 0.034 4.372 4.340 -0.004 0.000 0.210 171 L C 2.574 179.449 176.870 0.010 0.000 1.073 171 L CA 2.018 56.873 54.840 0.024 0.000 0.748 171 L CB -1.036 41.063 42.059 0.068 0.000 0.891 171 L HN 0.330 nan 8.230 nan 0.000 0.431 172 R N -0.802 119.723 120.500 0.043 0.000 2.092 172 R HA -0.132 4.206 4.340 -0.004 0.000 0.231 172 R C 1.697 178.016 176.300 0.032 0.000 1.119 172 R CA 1.646 57.778 56.100 0.054 0.000 0.970 172 R CB -0.134 30.220 30.300 0.090 0.000 0.864 172 R HN 0.487 nan 8.270 nan 0.000 0.440 173 D N 0.246 120.660 120.400 0.023 0.000 2.289 173 D HA -0.083 4.554 4.640 -0.004 0.000 0.207 173 D C 1.881 178.167 176.300 -0.023 0.000 0.966 173 D CA 0.455 54.462 54.000 0.010 0.000 0.868 173 D CB 0.126 40.936 40.800 0.016 0.000 0.943 173 D HN 0.208 nan 8.370 nan 0.000 0.514 174 I N 1.132 121.685 120.570 -0.027 0.000 2.179 174 I HA -0.200 3.968 4.170 -0.004 0.000 0.242 174 I C 2.493 178.583 176.117 -0.045 0.000 1.088 174 I CA 0.863 62.139 61.300 -0.041 0.000 1.357 174 I CB -0.955 37.030 38.000 -0.025 0.000 1.051 174 I HN 0.035 nan 8.210 nan 0.000 0.409 175 L N 0.846 122.035 121.223 -0.058 0.000 2.275 175 L HA -0.138 4.200 4.340 -0.004 0.000 0.215 175 L C 2.511 179.382 176.870 0.001 0.000 1.119 175 L CA 1.146 55.919 54.840 -0.112 0.000 0.790 175 L CB -0.463 41.187 42.059 -0.682 0.000 0.919 175 L HN 0.328 nan 8.230 nan 0.000 0.443 176 S N 0.260 115.963 115.700 0.005 0.000 2.603 176 S HA -0.139 4.328 4.470 -0.004 0.000 0.229 176 S C 1.871 176.454 174.600 -0.027 0.000 0.972 176 S CA 0.176 58.428 58.200 0.087 0.000 0.935 176 S CB -0.387 62.848 63.200 0.058 0.000 0.769 176 S HN 0.552 nan 8.310 nan 0.000 0.536 177 R N -0.204 120.136 120.500 -0.267 0.000 2.313 177 R HA 0.130 4.468 4.340 -0.004 0.000 0.199 177 R C -0.733 175.227 176.300 -0.568 0.000 0.958 177 R CA -0.148 55.659 56.100 -0.489 0.000 1.047 177 R CB -0.318 29.598 30.300 -0.640 0.000 0.955 177 R HN 0.593 nan 8.270 nan 0.000 0.481 178 W N 0.884 122.249 121.300 0.108 0.000 2.902 178 W HA 0.515 5.173 4.660 -0.003 0.000 0.346 178 W C -0.525 176.126 176.519 0.220 0.000 1.139 178 W CA -1.342 56.095 57.345 0.155 0.000 1.139 178 W CB 0.562 30.141 29.460 0.197 0.000 1.439 178 W HN -0.395 nan 8.180 nan 0.000 0.558 179 K N 1.599 122.225 120.400 0.375 0.000 2.143 179 K HA 0.334 4.652 4.320 -0.004 0.000 0.272 179 K C -1.738 174.943 176.600 0.136 0.000 1.001 179 K CA -2.793 53.617 56.287 0.205 0.000 0.915 179 K CB 0.458 33.026 32.500 0.113 0.000 1.047 179 K HN -0.027 nan 8.250 nan 0.000 0.458 180 P HA -0.202 nan 4.420 nan 0.000 0.222 180 P C 0.399 177.619 177.300 -0.134 0.000 1.142 180 P CA 1.167 64.025 63.100 -0.403 0.000 0.788 180 P CB 0.324 31.730 31.700 -0.489 0.000 0.767 181 E N -1.448 118.725 120.200 -0.044 0.000 2.474 181 E HA -0.070 4.278 4.350 -0.004 0.000 0.194 181 E C 1.192 177.800 176.600 0.012 0.000 1.041 181 E CA 0.382 56.770 56.400 -0.020 0.000 0.874 181 E CB -0.798 28.890 29.700 -0.020 0.000 0.914 181 E HN 0.206 nan 8.360 nan 0.000 0.498 182 D N 1.359 121.795 120.400 0.060 0.000 2.347 182 D HA 0.065 4.703 4.640 -0.004 0.000 0.215 182 D C 1.586 177.889 176.300 0.004 0.000 0.976 182 D CA 0.744 54.780 54.000 0.061 0.000 0.884 182 D CB 0.250 41.138 40.800 0.146 0.000 0.915 182 D HN 0.231 nan 8.370 nan 0.000 0.526 183 A N 0.432 123.245 122.820 -0.011 0.000 2.131 183 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 183 A C 1.930 179.474 177.584 -0.067 0.000 1.158 183 A CA 1.196 53.204 52.037 -0.048 0.000 0.665 183 A CB -0.117 18.876 19.000 -0.011 0.000 0.795 183 A HN 0.014 nan 8.150 nan 0.000 0.460 184 K N -0.143 120.227 120.400 -0.049 0.000 2.393 184 K HA 0.120 4.437 4.320 -0.004 0.000 0.193 184 K C 0.327 176.895 176.600 -0.054 0.000 1.026 184 K CA 0.157 56.410 56.287 -0.056 0.000 1.064 184 K CB 0.095 32.570 32.500 -0.042 0.000 0.833 184 K HN 0.541 nan 8.250 nan 0.000 0.521 185 N N 0.383 119.056 118.700 -0.044 0.000 2.531 185 N HA 0.143 4.881 4.740 -0.004 0.000 0.268 185 N C -2.430 173.056 175.510 -0.041 0.000 1.023 185 N CA -1.833 51.197 53.050 -0.033 0.000 0.896 185 N CB 1.548 40.031 38.487 -0.007 0.000 1.233 185 N HN -0.248 nan 8.380 nan 0.000 0.512 186 P HA -0.173 nan 4.420 nan 0.000 0.218 186 P C 1.145 178.425 177.300 -0.035 0.000 1.146 186 P CA 1.191 64.255 63.100 -0.061 0.000 0.813 186 P CB 0.375 32.040 31.700 -0.058 0.000 0.778 187 Q N -0.764 119.028 119.800 -0.012 0.000 2.083 187 Q HA -0.089 4.249 4.340 -0.004 0.000 0.198 187 Q C 1.562 177.580 176.000 0.030 0.000 0.969 187 Q CA 1.042 56.848 55.803 0.005 0.000 0.838 187 Q CB -0.259 28.484 28.738 0.008 0.000 0.900 187 Q HN 0.243 nan 8.270 nan 0.000 0.436 188 K N 0.692 121.128 120.400 0.059 0.000 2.981 188 K HA 0.036 4.353 4.320 -0.004 0.000 0.213 188 K C -0.424 176.282 176.600 0.176 0.000 1.154 188 K CA -0.168 56.194 56.287 0.125 0.000 1.111 188 K CB -0.135 32.451 32.500 0.144 0.000 0.975 188 K HN 0.047 nan 8.250 nan 0.000 0.462 189 N N 1.435 120.146 118.700 0.018 0.000 2.862 189 N HA -0.125 4.613 4.740 -0.004 0.000 0.248 189 N C -0.728 174.521 175.510 -0.435 0.000 1.116 189 N CA 1.138 54.142 53.050 -0.076 0.000 0.727 189 N CB -1.618 36.927 38.487 0.097 0.000 1.083 189 N HN 0.672 nan 8.380 nan 0.000 0.555 190 T N -1.354 112.832 114.554 -0.614 0.000 2.934 190 T HA 0.201 4.549 4.350 -0.004 0.000 0.321 190 T C -2.288 172.011 174.700 -0.668 0.000 1.080 190 T CA -0.689 60.770 62.100 -1.068 0.000 1.132 190 T CB 0.520 68.997 68.868 -0.652 0.000 1.039 190 T HN 0.027 nan 8.240 nan 0.000 0.543 191 P HA 0.089 nan 4.420 nan 0.000 0.262 191 P C 0.740 177.914 177.300 -0.210 0.000 1.182 191 P CA -0.272 62.565 63.100 -0.438 0.000 0.761 191 P CB 0.464 31.837 31.700 -0.545 0.000 0.795 192 K N 2.850 123.139 120.400 -0.186 0.000 2.155 192 K HA 0.060 4.378 4.320 -0.004 0.000 0.203 192 K C 0.784 177.605 176.600 0.368 0.000 1.052 192 K CA 1.133 57.503 56.287 0.139 0.000 0.948 192 K CB -0.265 32.307 32.500 0.120 0.000 0.728 192 K HN 0.649 nan 8.250 nan 0.000 0.448 193 F N -2.712 117.282 119.950 0.075 0.000 2.770 193 F HA 0.435 4.960 4.527 -0.003 0.000 0.313 193 F C -1.579 174.183 175.800 -0.063 0.000 1.154 193 F CA -1.734 56.321 58.000 0.092 0.000 0.923 193 F CB 0.645 39.717 39.000 0.121 0.000 1.301 193 F HN -0.289 nan 8.300 nan 0.000 0.449 194 L N 2.920 124.376 121.223 0.388 0.000 2.313 194 L HA 0.554 4.892 4.340 -0.004 0.000 0.283 194 L C -1.545 175.555 176.870 0.384 0.000 1.013 194 L CA -0.813 54.164 54.840 0.230 0.000 0.816 194 L CB 1.398 43.514 42.059 0.094 0.000 1.236 194 L HN 0.721 nan 8.230 nan 0.000 0.419 195 Y N 4.166 124.626 120.300 0.267 0.000 2.331 195 Y HA 0.675 5.223 4.550 -0.004 0.000 0.338 195 Y C -0.450 175.525 175.900 0.126 0.000 0.992 195 Y CA -0.058 58.171 58.100 0.214 0.000 1.121 195 Y CB 1.503 40.154 38.460 0.319 0.000 1.184 195 Y HN 0.727 nan 8.280 nan 0.000 0.469 196 T N 4.733 119.012 114.554 -0.459 0.000 2.868 196 T HA 0.487 4.835 4.350 -0.004 0.000 0.306 196 T C -1.887 172.568 174.700 -0.409 0.000 1.224 196 T CA -0.626 61.279 62.100 -0.325 0.000 1.012 196 T CB 1.143 70.002 68.868 -0.016 0.000 1.221 196 T HN 0.399 nan 8.240 nan 0.000 0.499 197 V N 5.578 125.380 119.914 -0.187 0.000 2.259 197 V HA 0.309 4.427 4.120 -0.004 0.000 0.267 197 V C -1.743 174.357 176.094 0.010 0.000 1.051 197 V CA -1.390 60.868 62.300 -0.070 0.000 0.830 197 V CB 0.961 32.800 31.823 0.027 0.000 1.080 197 V HN 0.718 nan 8.190 nan 0.000 0.467 198 P HA 0.016 nan 4.420 nan 0.000 0.229 198 P C 0.231 177.536 177.300 0.009 0.000 1.160 198 P CA 0.874 64.004 63.100 0.049 0.000 0.777 198 P CB 0.289 32.020 31.700 0.052 0.000 0.814 199 N N -0.367 118.344 118.700 0.018 0.000 2.346 199 N HA 0.306 5.044 4.740 -0.004 0.000 0.289 199 N C 0.072 175.572 175.510 -0.018 0.000 1.027 199 N CA -0.335 52.706 53.050 -0.015 0.000 0.864 199 N CB 1.643 40.119 38.487 -0.018 0.000 1.370 199 N HN -0.074 nan 8.380 nan 0.000 0.481 200 G N 2.202 110.933 108.800 -0.115 0.000 2.306 200 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.274 200 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.274 200 G C 0.305 175.072 174.900 -0.222 0.000 0.890 200 G CA 0.247 45.215 45.100 -0.221 0.000 1.298 200 G HN 0.804 nan 8.290 nan 0.000 0.445 201 N N 0.254 118.890 118.700 -0.106 0.000 2.357 201 N HA -0.044 4.694 4.740 -0.004 0.000 0.257 201 N C 0.118 175.544 175.510 -0.141 0.000 1.250 201 N CA -0.150 52.852 53.050 -0.081 0.000 0.862 201 N CB 0.198 38.629 38.487 -0.094 0.000 1.066 201 N HN 0.375 nan 8.380 nan 0.000 0.468 202 N N 4.090 122.755 118.700 -0.057 0.000 2.420 202 N HA 0.219 4.957 4.740 -0.004 0.000 0.249 202 N C -2.082 173.235 175.510 -0.321 0.000 1.033 202 N CA -2.049 50.911 53.050 -0.151 0.000 0.944 202 N CB 1.246 39.763 38.487 0.050 0.000 1.113 202 N HN 0.452 nan 8.380 nan 0.000 0.502 203 P HA 0.140 nan 4.420 nan 0.000 0.275 203 P C 0.792 177.635 177.300 -0.762 0.000 1.310 203 P CA 0.220 62.676 63.100 -1.074 0.000 0.904 203 P CB 0.250 30.762 31.700 -1.980 0.000 1.381 204 T N -4.565 109.583 114.554 -0.676 0.000 2.985 204 T HA 0.201 4.549 4.350 -0.004 0.000 0.266 204 T C 1.749 176.466 174.700 0.029 0.000 1.076 204 T CA 1.216 63.062 62.100 -0.424 0.000 1.135 204 T CB -1.165 67.500 68.868 -0.339 0.000 0.890 204 T HN 0.175 nan 8.240 nan 0.000 0.480 205 G N 1.527 110.329 108.800 0.003 0.000 2.205 205 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.261 205 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.261 205 G C -0.058 174.875 174.900 0.054 0.000 0.980 205 G CA 0.111 45.260 45.100 0.081 0.000 0.632 205 G HN 0.714 nan 8.290 nan 0.000 0.533 206 N N 0.672 119.388 118.700 0.027 0.000 2.529 206 N HA 0.541 5.279 4.740 -0.004 0.000 0.278 206 N C -0.181 175.320 175.510 -0.016 0.000 1.146 206 N CA 0.350 53.412 53.050 0.020 0.000 0.980 206 N CB 0.927 39.426 38.487 0.019 0.000 1.124 206 N HN 0.240 nan 8.380 nan 0.000 0.458 207 S N 1.034 116.725 115.700 -0.014 0.000 2.566 207 S HA 0.421 4.888 4.470 -0.004 0.000 0.298 207 S C -0.232 174.361 174.600 -0.012 0.000 1.083 207 S CA -0.799 57.388 58.200 -0.022 0.000 0.978 207 S CB 1.315 64.489 63.200 -0.044 0.000 1.073 207 S HN 0.290 nan 8.310 nan 0.000 0.491 208 L N 2.221 123.440 121.223 -0.007 0.000 2.436 208 L HA 0.342 4.680 4.340 -0.004 0.000 0.265 208 L C 1.126 177.979 176.870 -0.027 0.000 1.168 208 L CA -0.285 54.555 54.840 -0.000 0.000 0.815 208 L CB 0.763 42.836 42.059 0.022 0.000 1.109 208 L HN 0.821 nan 8.230 nan 0.000 0.462 209 T N -2.089 112.456 114.554 -0.016 0.000 2.824 209 T HA 0.083 4.431 4.350 -0.004 0.000 0.277 209 T C 0.953 175.626 174.700 -0.046 0.000 0.975 209 T CA -0.350 61.735 62.100 -0.024 0.000 0.966 209 T CB 1.477 70.341 68.868 -0.007 0.000 1.054 209 T HN 0.528 nan 8.240 nan 0.000 0.533 210 S N -0.437 115.237 115.700 -0.043 0.000 2.436 210 S HA -0.051 4.417 4.470 -0.004 0.000 0.228 210 S C 1.605 176.186 174.600 -0.030 0.000 1.014 210 S CA 0.858 59.023 58.200 -0.059 0.000 0.950 210 S CB -0.608 62.569 63.200 -0.039 0.000 0.784 210 S HN 0.748 nan 8.310 nan 0.000 0.504 211 E N 1.182 121.379 120.200 -0.005 0.000 2.076 211 E HA 0.072 4.420 4.350 -0.004 0.000 0.190 211 E C 2.347 178.972 176.600 0.041 0.000 0.979 211 E CA 0.772 57.183 56.400 0.018 0.000 0.807 211 E CB -0.167 29.544 29.700 0.019 0.000 0.761 211 E HN 0.396 nan 8.360 nan 0.000 0.454 212 R N 1.047 121.572 120.500 0.042 0.000 2.073 212 R HA -0.077 4.261 4.340 -0.004 0.000 0.234 212 R C 2.160 178.536 176.300 0.126 0.000 1.134 212 R CA 1.448 57.597 56.100 0.081 0.000 0.952 212 R CB -0.287 30.058 30.300 0.075 0.000 0.850 212 R HN 0.096 nan 8.270 nan 0.000 0.433 213 K N 0.889 121.323 120.400 0.057 0.000 2.089 213 K HA -0.215 4.102 4.320 -0.004 0.000 0.210 213 K C 1.996 178.724 176.600 0.214 0.000 1.048 213 K CA 1.766 58.076 56.287 0.039 0.000 0.926 213 K CB -0.116 32.113 32.500 -0.451 0.000 0.714 213 K HN 0.185 nan 8.250 nan 0.000 0.448 214 K N 0.722 121.194 120.400 0.121 0.000 2.155 214 K HA -0.091 4.227 4.320 -0.004 0.000 0.203 214 K C 2.000 178.727 176.600 0.211 0.000 1.052 214 K CA 0.883 57.265 56.287 0.159 0.000 0.948 214 K CB 0.070 32.617 32.500 0.079 0.000 0.728 214 K HN 0.223 nan 8.250 nan 0.000 0.448 215 E N 0.836 121.143 120.200 0.178 0.000 2.106 215 E HA -0.134 4.213 4.350 -0.004 0.000 0.192 215 E C 1.943 178.665 176.600 0.205 0.000 0.984 215 E CA 0.862 57.362 56.400 0.166 0.000 0.806 215 E CB 0.005 29.785 29.700 0.133 0.000 0.750 215 E HN 0.246 nan 8.360 nan 0.000 0.458 216 I N 0.004 120.735 120.570 0.268 0.000 2.252 216 I HA -0.265 3.902 4.170 -0.004 0.000 0.245 216 I C 2.237 178.481 176.117 0.211 0.000 1.102 216 I CA 0.886 62.348 61.300 0.270 0.000 1.385 216 I CB -0.237 37.970 38.000 0.345 0.000 1.064 216 I HN 0.123 nan 8.210 nan 0.000 0.414 217 Y N 1.940 122.357 120.300 0.194 0.000 2.081 217 Y HA -0.370 4.177 4.550 -0.004 0.000 0.280 217 Y C 2.734 178.639 175.900 0.008 0.000 1.163 217 Y CA 2.353 60.506 58.100 0.089 0.000 1.135 217 Y CB -0.318 38.250 38.460 0.179 0.000 0.970 217 Y HN 0.269 nan 8.280 nan 0.000 0.498 218 E N -0.144 120.166 120.200 0.184 0.000 2.049 218 E HA -0.259 4.089 4.350 -0.004 0.000 0.198 218 E C 2.065 178.670 176.600 0.007 0.000 1.007 218 E CA 1.781 58.236 56.400 0.092 0.000 0.809 218 E CB -0.568 29.211 29.700 0.132 0.000 0.749 218 E HN 0.414 nan 8.360 nan 0.000 0.450 219 L N 1.344 122.609 121.223 0.069 0.000 2.043 219 L HA -0.184 4.154 4.340 -0.004 0.000 0.212 219 L C 2.800 179.615 176.870 -0.091 0.000 1.075 219 L CA 2.043 56.971 54.840 0.146 0.000 0.752 219 L CB -1.756 40.447 42.059 0.242 0.000 0.891 219 L HN 0.323 nan 8.230 nan 0.000 0.432 220 A N 0.253 122.769 122.820 -0.506 0.000 1.883 220 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 220 A C 2.342 179.390 177.584 -0.893 0.000 1.186 220 A CA 2.030 53.295 52.037 -1.287 0.000 0.624 220 A CB -0.423 17.956 19.000 -1.035 0.000 0.822 220 A HN 0.556 nan 8.150 nan 0.000 0.444 221 R N -0.470 119.695 120.500 -0.558 0.000 2.062 221 R HA 0.057 4.395 4.340 -0.004 0.000 0.229 221 R C 2.189 178.366 176.300 -0.203 0.000 1.128 221 R CA 1.108 57.013 56.100 -0.325 0.000 0.960 221 R CB -0.528 29.651 30.300 -0.202 0.000 0.855 221 R HN 0.404 nan 8.270 nan 0.000 0.432 222 K N 0.829 121.145 120.400 -0.140 0.000 2.071 222 K HA -0.220 4.098 4.320 -0.004 0.000 0.217 222 K C 0.825 177.293 176.600 -0.220 0.000 1.054 222 K CA 2.088 58.303 56.287 -0.120 0.000 0.937 222 K CB -0.173 32.330 32.500 0.006 0.000 0.719 222 K HN 0.367 nan 8.250 nan 0.000 0.454 223 Y N 0.083 120.358 120.300 -0.042 0.000 2.658 223 Y HA 0.096 4.644 4.550 -0.004 0.000 0.276 223 Y C -0.189 175.731 175.900 0.032 0.000 1.167 223 Y CA -0.602 57.532 58.100 0.057 0.000 1.230 223 Y CB 0.345 38.924 38.460 0.198 0.000 1.144 223 Y HN 0.173 nan 8.280 nan 0.000 0.529 224 D N 1.912 122.308 120.400 -0.007 0.000 2.829 224 D HA -0.250 4.388 4.640 -0.004 0.000 0.219 224 D C -0.752 175.655 176.300 0.179 0.000 1.239 224 D CA 0.793 54.779 54.000 -0.023 0.000 0.685 224 D CB -1.131 39.673 40.800 0.005 0.000 0.950 224 D HN 0.420 nan 8.370 nan 0.000 0.398 225 F N -1.081 118.922 119.950 0.088 0.000 2.541 225 F HA 0.703 5.228 4.527 -0.004 0.000 0.331 225 F C -0.241 175.518 175.800 -0.068 0.000 1.057 225 F CA -1.674 56.388 58.000 0.103 0.000 0.975 225 F CB 0.532 39.562 39.000 0.050 0.000 1.246 225 F HN -0.169 nan 8.300 nan 0.000 0.484 226 L N 1.996 123.279 121.223 0.101 0.000 2.421 226 L HA 0.419 4.756 4.340 -0.004 0.000 0.263 226 L C -0.345 176.591 176.870 0.110 0.000 1.122 226 L CA -0.611 54.167 54.840 -0.103 0.000 0.804 226 L CB 0.960 42.889 42.059 -0.216 0.000 1.150 226 L HN 0.583 nan 8.230 nan 0.000 0.457 227 I N 2.768 123.314 120.570 -0.041 0.000 2.354 227 I HA 0.332 4.500 4.170 -0.004 0.000 0.286 227 I C -0.108 175.948 176.117 -0.102 0.000 1.007 227 I CA -0.184 61.066 61.300 -0.084 0.000 1.167 227 I CB 1.242 39.031 38.000 -0.352 0.000 1.320 227 I HN 0.387 nan 8.210 nan 0.000 0.458 228 I N 5.592 126.128 120.570 -0.055 0.000 2.337 228 I HA 0.272 4.439 4.170 -0.004 0.000 0.291 228 I C 0.122 176.141 176.117 -0.164 0.000 1.046 228 I CA 0.162 61.404 61.300 -0.096 0.000 1.324 228 I CB 0.527 38.477 38.000 -0.083 0.000 1.409 228 I HN 0.641 nan 8.210 nan 0.000 0.494 229 E N 6.042 126.159 120.200 -0.139 0.000 1.986 229 E HA 0.123 4.471 4.350 -0.004 0.000 0.264 229 E C -1.125 175.377 176.600 -0.163 0.000 1.023 229 E CA -0.581 55.762 56.400 -0.095 0.000 0.834 229 E CB 0.384 30.107 29.700 0.038 0.000 1.111 229 E HN 0.675 nan 8.360 nan 0.000 0.417 230 D N 3.549 123.801 120.400 -0.247 0.000 2.428 230 D HA 0.103 4.741 4.640 -0.004 0.000 0.221 230 D C -0.968 175.242 176.300 -0.149 0.000 1.123 230 D CA -0.401 53.482 54.000 -0.195 0.000 0.869 230 D CB 0.894 41.593 40.800 -0.169 0.000 1.032 230 D HN 0.188 nan 8.370 nan 0.000 0.506 231 D N 4.484 124.787 120.400 -0.162 0.000 2.886 231 D HA 0.194 4.832 4.640 -0.004 0.000 0.355 231 D C -1.834 174.378 176.300 -0.147 0.000 1.274 231 D CA -1.619 52.307 54.000 -0.122 0.000 0.836 231 D CB 1.228 41.942 40.800 -0.143 0.000 1.109 231 D HN 0.287 nan 8.370 nan 0.000 0.488 232 P HA -0.038 nan 4.420 nan 0.000 0.236 232 P C 0.380 177.376 177.300 -0.506 0.000 1.177 232 P CA 0.381 63.256 63.100 -0.375 0.000 0.773 232 P CB 0.055 31.428 31.700 -0.545 0.000 0.878 233 Y N -2.486 117.786 120.300 -0.048 0.000 2.681 233 Y HA 0.188 4.736 4.550 -0.003 0.000 0.267 233 Y C 2.027 177.869 175.900 -0.097 0.000 1.166 233 Y CA -0.765 57.284 58.100 -0.085 0.000 1.209 233 Y CB -0.561 37.812 38.460 -0.144 0.000 1.161 233 Y HN -0.156 nan 8.280 nan 0.000 0.534 234 Y N -0.180 120.043 120.300 -0.128 0.000 2.224 234 Y HA -0.222 4.326 4.550 -0.003 0.000 0.289 234 Y C 0.969 176.698 175.900 -0.285 0.000 1.146 234 Y CA 1.582 59.520 58.100 -0.270 0.000 1.182 234 Y CB -0.296 37.882 38.460 -0.470 0.000 0.983 234 Y HN 0.133 nan 8.280 nan 0.000 0.524 235 F N -0.609 119.402 119.950 0.101 0.000 2.693 235 F HA 0.173 4.697 4.527 -0.004 0.000 0.303 235 F C 0.680 176.424 175.800 -0.094 0.000 1.143 235 F CA 0.163 58.162 58.000 -0.001 0.000 1.389 235 F CB 0.064 39.163 39.000 0.165 0.000 1.060 235 F HN 0.037 nan 8.300 nan 0.000 0.535 236 L N 0.007 121.220 121.223 -0.016 0.000 3.168 236 L HA 0.299 4.637 4.340 -0.004 0.000 0.277 236 L C 0.139 176.821 176.870 -0.314 0.000 1.245 236 L CA 0.184 54.967 54.840 -0.096 0.000 1.035 236 L CB -0.133 41.890 42.059 -0.060 0.000 1.399 236 L HN -0.026 nan 8.230 nan 0.000 0.580 237 Q N -1.002 118.621 119.800 -0.295 0.000 2.286 237 Q HA 0.228 4.566 4.340 -0.004 0.000 0.257 237 Q C 0.545 176.458 176.000 -0.145 0.000 0.941 237 Q CA -0.024 55.562 55.803 -0.363 0.000 0.912 237 Q CB 0.964 29.541 28.738 -0.268 0.000 1.192 237 Q HN 0.296 nan 8.270 nan 0.000 0.410 238 F N -0.019 119.936 119.950 0.009 0.000 2.163 238 F HA -0.088 4.437 4.527 -0.004 0.000 0.297 238 F C 1.311 177.124 175.800 0.022 0.000 1.094 238 F CA -0.247 57.767 58.000 0.024 0.000 1.290 238 F CB 0.161 39.182 39.000 0.035 0.000 1.017 238 F HN 0.546 nan 8.300 nan 0.000 0.483 239 N N 2.040 120.841 118.700 0.168 0.000 2.414 239 N HA -0.068 4.670 4.740 -0.004 0.000 0.268 239 N C 0.666 176.246 175.510 0.115 0.000 1.286 239 N CA 0.298 53.421 53.050 0.121 0.000 0.896 239 N CB 0.628 39.164 38.487 0.082 0.000 1.093 239 N HN 0.103 nan 8.380 nan 0.000 0.480 240 K N 2.844 123.339 120.400 0.159 0.000 2.418 240 K HA 0.011 4.329 4.320 -0.004 0.000 0.195 240 K C 0.031 176.681 176.600 0.083 0.000 1.035 240 K CA 0.278 56.628 56.287 0.105 0.000 1.003 240 K CB 0.104 32.655 32.500 0.085 0.000 0.793 240 K HN 0.403 nan 8.250 nan 0.000 0.494 241 F N 3.054 122.990 119.950 -0.024 0.000 2.600 241 F HA 0.100 4.625 4.527 -0.003 0.000 0.345 241 F C 0.649 176.417 175.800 -0.053 0.000 1.271 241 F CA -0.326 57.656 58.000 -0.030 0.000 1.138 241 F CB -0.224 38.765 39.000 -0.020 0.000 1.449 241 F HN -0.268 nan 8.300 nan 0.000 0.645 242 R N 1.435 121.925 120.500 -0.016 0.000 2.570 242 R HA 0.192 4.530 4.340 -0.004 0.000 0.277 242 R C 0.028 176.317 176.300 -0.018 0.000 1.039 242 R CA -0.431 55.614 56.100 -0.090 0.000 1.065 242 R CB 0.655 30.813 30.300 -0.237 0.000 0.964 242 R HN 0.429 nan 8.270 nan 0.000 0.428 243 V N 4.225 124.122 119.914 -0.028 0.000 2.811 243 V HA 0.176 4.293 4.120 -0.004 0.000 0.302 243 V C -1.949 174.152 176.094 0.011 0.000 1.063 243 V CA -1.701 60.592 62.300 -0.012 0.000 1.088 243 V CB 0.710 32.506 31.823 -0.044 0.000 0.982 243 V HN 0.610 nan 8.190 nan 0.000 0.485 244 P HA 0.109 nan 4.420 nan 0.000 0.267 244 P C -0.348 176.906 177.300 -0.076 0.000 1.195 244 P CA 0.472 63.566 63.100 -0.009 0.000 0.773 244 P CB 0.113 31.781 31.700 -0.053 0.000 0.837 245 T N -1.501 113.015 114.554 -0.063 0.000 2.943 245 T HA 0.352 4.699 4.350 -0.004 0.000 0.284 245 T C 0.965 175.508 174.700 -0.261 0.000 1.015 245 T CA -0.499 61.482 62.100 -0.198 0.000 1.042 245 T CB 0.294 69.008 68.868 -0.256 0.000 1.055 245 T HN 0.130 nan 8.240 nan 0.000 0.500 246 F N 0.139 120.037 119.950 -0.086 0.000 2.184 246 F HA -0.070 4.454 4.527 -0.004 0.000 0.301 246 F C 2.170 177.896 175.800 -0.123 0.000 1.076 246 F CA 0.706 58.666 58.000 -0.067 0.000 1.295 246 F CB -0.485 38.522 39.000 0.012 0.000 1.026 246 F HN 0.407 nan 8.300 nan 0.000 0.494 247 L N 0.465 121.665 121.223 -0.039 0.000 2.046 247 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 247 L C 2.665 179.476 176.870 -0.099 0.000 1.077 247 L CA 2.070 56.838 54.840 -0.119 0.000 0.747 247 L CB -1.107 40.770 42.059 -0.304 0.000 0.896 247 L HN 0.192 nan 8.230 nan 0.000 0.432 248 S N 0.027 115.676 115.700 -0.086 0.000 2.383 248 S HA -0.263 4.204 4.470 -0.004 0.000 0.229 248 S C 1.733 176.274 174.600 -0.098 0.000 1.030 248 S CA 1.552 59.729 58.200 -0.039 0.000 1.002 248 S CB -0.851 62.350 63.200 0.001 0.000 0.829 248 S HN 0.650 nan 8.310 nan 0.000 0.467 249 M N 0.434 119.936 119.600 -0.164 0.000 2.493 249 M HA 0.405 4.882 4.480 -0.004 0.000 0.244 249 M C -0.139 175.872 176.300 -0.481 0.000 1.182 249 M CA 0.049 55.177 55.300 -0.285 0.000 0.981 249 M CB -0.391 32.005 32.600 -0.341 0.000 1.551 249 M HN -0.068 nan 8.290 nan 0.000 0.476 250 D N 2.118 122.366 120.400 -0.254 0.000 2.688 250 D HA 0.064 4.702 4.640 -0.004 0.000 0.228 250 D C 1.172 177.499 176.300 0.046 0.000 1.116 250 D CA -0.118 53.831 54.000 -0.084 0.000 1.023 250 D CB 0.577 41.412 40.800 0.057 0.000 1.100 250 D HN 0.190 nan 8.370 nan 0.000 0.487 251 V N 1.978 121.926 119.914 0.056 0.000 2.720 251 V HA -0.148 3.969 4.120 -0.004 0.000 0.256 251 V C 0.854 177.140 176.094 0.321 0.000 1.082 251 V CA 1.808 64.220 62.300 0.185 0.000 1.101 251 V CB 0.018 31.924 31.823 0.138 0.000 0.693 251 V HN 0.278 nan 8.190 nan 0.000 0.479 252 D N 0.185 120.775 120.400 0.316 0.000 2.355 252 D HA 0.247 4.885 4.640 -0.004 0.000 0.206 252 D C 1.446 177.901 176.300 0.258 0.000 1.010 252 D CA 1.052 55.195 54.000 0.240 0.000 0.875 252 D CB 0.282 41.171 40.800 0.147 0.000 0.966 252 D HN 0.631 nan 8.370 nan 0.000 0.512 253 G N 2.080 111.045 108.800 0.275 0.000 2.341 253 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.278 253 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.278 253 G C 0.532 175.578 174.900 0.244 0.000 1.111 253 G CA 0.266 45.529 45.100 0.272 0.000 0.982 253 G HN 0.473 nan 8.290 nan 0.000 0.502 254 R N -1.571 119.006 120.500 0.129 0.000 2.596 254 R HA 0.554 4.892 4.340 -0.004 0.000 0.369 254 R C -0.188 176.093 176.300 -0.032 0.000 1.042 254 R CA -0.332 55.763 56.100 -0.010 0.000 1.120 254 R CB 0.862 31.075 30.300 -0.144 0.000 1.353 254 R HN 0.316 nan 8.270 nan 0.000 0.564 255 V N 2.177 122.107 119.914 0.027 0.000 2.487 255 V HA 0.452 4.569 4.120 -0.004 0.000 0.298 255 V C -0.635 175.432 176.094 -0.046 0.000 1.028 255 V CA -0.786 61.512 62.300 -0.002 0.000 0.860 255 V CB 1.889 33.759 31.823 0.078 0.000 0.991 255 V HN 0.182 nan 8.190 nan 0.000 0.427 256 I N 5.127 125.646 120.570 -0.084 0.000 2.404 256 I HA 0.586 4.754 4.170 -0.004 0.000 0.293 256 I C 0.069 176.112 176.117 -0.122 0.000 0.992 256 I CA -0.328 60.908 61.300 -0.107 0.000 1.149 256 I CB 1.516 39.439 38.000 -0.129 0.000 1.315 256 I HN 0.494 nan 8.210 nan 0.000 0.446 257 R N 5.189 125.605 120.500 -0.140 0.000 2.393 257 R HA 0.805 5.143 4.340 -0.004 0.000 0.315 257 R C -1.150 175.018 176.300 -0.219 0.000 0.952 257 R CA -0.624 55.366 56.100 -0.184 0.000 0.842 257 R CB 1.501 31.660 30.300 -0.235 0.000 1.163 257 R HN 0.767 nan 8.270 nan 0.000 0.450 258 A N 4.663 127.340 122.820 -0.238 0.000 2.252 258 A HA 0.297 4.615 4.320 -0.004 0.000 0.309 258 A C -0.780 176.571 177.584 -0.388 0.000 1.285 258 A CA -0.613 51.252 52.037 -0.287 0.000 0.900 258 A CB 0.544 19.412 19.000 -0.220 0.000 1.157 258 A HN 0.783 nan 8.150 nan 0.000 0.536 259 D N 1.228 121.246 120.400 -0.637 0.000 2.181 259 D HA 0.449 5.087 4.640 -0.004 0.000 0.248 259 D C -0.550 175.315 176.300 -0.724 0.000 1.020 259 D CA 0.244 53.750 54.000 -0.824 0.000 0.891 259 D CB 1.952 41.791 40.800 -1.601 0.000 1.187 259 D HN 0.415 nan 8.370 nan 0.000 0.443 260 S N 1.188 116.644 115.700 -0.407 0.000 2.502 260 S HA 0.300 4.767 4.470 -0.004 0.000 0.304 260 S C -0.020 174.604 174.600 0.041 0.000 1.097 260 S CA -0.606 57.472 58.200 -0.203 0.000 1.045 260 S CB 0.480 63.577 63.200 -0.172 0.000 1.019 260 S HN 0.229 nan 8.310 nan 0.000 0.481 261 F N 2.424 122.453 119.950 0.130 0.000 2.797 261 F HA 0.333 4.857 4.527 -0.005 0.000 0.302 261 F C 1.498 177.368 175.800 0.118 0.000 1.130 261 F CA -0.329 57.781 58.000 0.182 0.000 1.387 261 F CB -0.503 38.610 39.000 0.190 0.000 1.107 261 F HN 0.373 nan 8.300 nan 0.000 0.577 265 I N 0.019 120.708 120.570 0.198 0.000 3.878 265 I HA 0.360 4.527 4.170 -0.004 0.000 0.273 265 I C 0.460 176.593 176.117 0.028 0.000 1.165 265 I CA 0.424 61.739 61.300 0.024 0.000 1.360 265 I CB 1.384 39.203 38.000 -0.302 0.000 1.539 265 I HN 0.205 nan 8.210 nan 0.000 0.447 266 S N -0.675 115.075 115.700 0.084 0.000 2.586 266 S HA 0.180 4.648 4.470 -0.004 0.000 0.296 266 S C 0.398 175.057 174.600 0.097 0.000 1.120 266 S CA -0.187 58.056 58.200 0.072 0.000 0.927 266 S CB 0.975 64.192 63.200 0.029 0.000 1.114 266 S HN 0.189 nan 8.310 nan 0.000 0.453 267 S N 3.485 119.234 115.700 0.083 0.000 2.387 267 S HA 0.063 4.530 4.470 -0.004 0.000 0.226 267 S C 1.934 176.572 174.600 0.064 0.000 1.026 267 S CA 0.995 59.242 58.200 0.078 0.000 0.972 267 S CB -0.636 62.608 63.200 0.073 0.000 0.814 267 S HN 1.014 nan 8.310 nan 0.000 0.477 268 G N 1.356 110.186 108.800 0.049 0.000 2.551 268 G HA2 0.143 4.101 3.960 -0.004 0.000 0.216 268 G HA3 0.143 4.101 3.960 -0.004 0.000 0.216 268 G C 1.264 176.182 174.900 0.030 0.000 1.137 268 G CA 0.021 45.140 45.100 0.033 0.000 0.798 268 G HN 0.444 nan 8.290 nan 0.000 0.536 269 L N -0.680 120.568 121.223 0.042 0.000 2.291 269 L HA 0.093 4.430 4.340 -0.004 0.000 0.214 269 L C 0.731 177.641 176.870 0.067 0.000 1.120 269 L CA -0.037 54.833 54.840 0.050 0.000 0.799 269 L CB -0.139 41.952 42.059 0.054 0.000 0.925 269 L HN 0.086 nan 8.230 nan 0.000 0.446 270 R N 0.926 121.471 120.500 0.074 0.000 3.076 270 R HA -0.123 4.215 4.340 -0.004 0.000 0.261 270 R C -1.124 175.234 176.300 0.096 0.000 0.930 270 R CA 0.541 56.683 56.100 0.070 0.000 0.649 270 R CB -2.429 27.897 30.300 0.043 0.000 1.350 270 R HN 0.185 nan 8.270 nan 0.000 0.453 271 I N -0.436 120.219 120.570 0.142 0.000 2.529 271 I HA 0.573 4.740 4.170 -0.004 0.000 0.284 271 I C 0.957 177.203 176.117 0.215 0.000 1.088 271 I CA -0.299 61.118 61.300 0.195 0.000 1.062 271 I CB 1.928 40.083 38.000 0.258 0.000 1.218 271 I HN 0.382 nan 8.210 nan 0.000 0.442 272 G N 5.406 114.286 108.800 0.135 0.000 2.921 272 G HA2 0.893 4.851 3.960 -0.004 0.000 0.291 272 G HA3 0.893 4.851 3.960 -0.004 0.000 0.291 272 G C -1.700 173.270 174.900 0.116 0.000 1.370 272 G CA -0.546 44.568 45.100 0.024 0.000 0.847 272 G HN 0.412 nan 8.290 nan 0.000 0.532 273 F N -2.160 117.694 119.950 -0.159 0.000 2.678 273 F HA 0.782 5.307 4.527 -0.003 0.000 0.308 273 F C -1.727 174.003 175.800 -0.117 0.000 1.118 273 F CA -1.487 56.438 58.000 -0.126 0.000 0.959 273 F CB 1.765 40.687 39.000 -0.129 0.000 1.305 273 F HN 0.497 nan 8.300 nan 0.000 0.443 274 L N 1.973 123.240 121.223 0.073 0.000 2.333 274 L HA 0.781 5.119 4.340 -0.004 0.000 0.280 274 L C -0.728 176.150 176.870 0.013 0.000 1.004 274 L CA 0.021 54.841 54.840 -0.033 0.000 0.820 274 L CB 2.017 44.040 42.059 -0.060 0.000 1.247 274 L HN 0.850 nan 8.230 nan 0.000 0.416 275 T N 3.737 118.268 114.554 -0.039 0.000 2.770 275 T HA 0.878 5.225 4.350 -0.004 0.000 0.283 275 T C -0.015 174.643 174.700 -0.070 0.000 0.988 275 T CA -0.357 61.725 62.100 -0.031 0.000 0.957 275 T CB 1.372 70.231 68.868 -0.015 0.000 0.930 275 T HN 0.878 nan 8.240 nan 0.000 0.443 276 G N 3.065 111.825 108.800 -0.067 0.000 2.548 276 G HA2 0.612 4.570 3.960 -0.004 0.000 0.301 276 G HA3 0.612 4.570 3.960 -0.004 0.000 0.301 276 G C -3.375 171.469 174.900 -0.094 0.000 1.349 276 G CA -1.204 43.846 45.100 -0.083 0.000 0.792 276 G HN 0.368 nan 8.290 nan 0.000 0.481 277 P HA 0.162 nan 4.420 nan 0.000 0.263 277 P C 0.662 177.821 177.300 -0.236 0.000 1.195 277 P CA 0.032 63.023 63.100 -0.182 0.000 0.762 277 P CB 1.173 32.661 31.700 -0.355 0.000 0.799 278 K N 5.830 126.135 120.400 -0.159 0.000 2.107 278 K HA -0.191 4.127 4.320 -0.004 0.000 0.211 278 K C -0.876 175.636 176.600 -0.146 0.000 1.049 278 K CA 2.295 58.513 56.287 -0.116 0.000 0.927 278 K CB -1.170 31.299 32.500 -0.052 0.000 0.714 278 K HN 0.449 nan 8.250 nan 0.000 0.452 279 P HA 0.020 nan 4.420 nan 0.000 0.245 279 P C 0.681 177.892 177.300 -0.147 0.000 1.203 279 P CA 0.674 63.677 63.100 -0.162 0.000 0.792 279 P CB 0.220 31.845 31.700 -0.125 0.000 0.997 280 L N -0.992 120.098 121.223 -0.223 0.000 2.095 280 L HA -0.040 4.298 4.340 -0.004 0.000 0.204 280 L C 2.123 178.947 176.870 -0.077 0.000 1.080 280 L CA 0.872 55.639 54.840 -0.122 0.000 0.759 280 L CB -0.835 41.136 42.059 -0.146 0.000 0.914 280 L HN -0.122 nan 8.230 nan 0.000 0.439 281 I N 0.500 121.013 120.570 -0.095 0.000 2.335 281 I HA -0.286 3.881 4.170 -0.004 0.000 0.251 281 I C 2.511 178.609 176.117 -0.032 0.000 1.129 281 I CA 1.443 62.708 61.300 -0.058 0.000 1.402 281 I CB -0.948 37.017 38.000 -0.057 0.000 1.069 281 I HN 0.451 nan 8.210 nan 0.000 0.424 282 E N 0.708 120.885 120.200 -0.038 0.000 2.077 282 E HA -0.245 4.103 4.350 -0.004 0.000 0.193 282 E C 2.249 178.852 176.600 0.006 0.000 0.989 282 E CA 1.084 57.476 56.400 -0.014 0.000 0.800 282 E CB 0.157 29.847 29.700 -0.016 0.000 0.746 282 E HN 0.200 nan 8.360 nan 0.000 0.452 283 R N 0.373 120.876 120.500 0.006 0.000 2.081 283 R HA -0.109 4.228 4.340 -0.004 0.000 0.235 283 R C 2.478 178.812 176.300 0.058 0.000 1.131 283 R CA 1.226 57.343 56.100 0.029 0.000 0.960 283 R CB -1.615 28.706 30.300 0.034 0.000 0.856 283 R HN 0.310 nan 8.270 nan 0.000 0.436 284 V N 1.128 121.068 119.914 0.044 0.000 2.427 284 V HA -0.091 4.026 4.120 -0.004 0.000 0.248 284 V C 1.963 178.091 176.094 0.057 0.000 1.051 284 V CA 1.644 63.979 62.300 0.058 0.000 1.048 284 V CB -0.385 31.443 31.823 0.008 0.000 0.666 284 V HN 0.371 nan 8.190 nan 0.000 0.456 285 I N -0.392 120.199 120.570 0.036 0.000 2.286 285 I HA -0.197 3.971 4.170 -0.004 0.000 0.248 285 I C 2.214 178.366 176.117 0.059 0.000 1.115 285 I CA 2.024 63.348 61.300 0.040 0.000 1.392 285 I CB -0.115 37.901 38.000 0.028 0.000 1.065 285 I HN 0.358 nan 8.210 nan 0.000 0.418 286 L N 0.047 121.306 121.223 0.060 0.000 2.083 286 L HA -0.247 4.090 4.340 -0.004 0.000 0.209 286 L C 2.613 179.546 176.870 0.106 0.000 1.083 286 L CA 1.553 56.429 54.840 0.060 0.000 0.752 286 L CB -0.966 41.114 42.059 0.035 0.000 0.899 286 L HN 0.403 nan 8.230 nan 0.000 0.433 287 H N 0.349 119.423 119.070 0.008 0.000 2.299 287 H HA -0.205 4.348 4.556 -0.005 0.000 0.302 287 H C 2.406 177.740 175.328 0.009 0.000 1.078 287 H CA 1.624 57.678 56.048 0.009 0.000 1.323 287 H CB 0.175 29.942 29.762 0.008 0.000 1.381 287 H HN 0.334 nan 8.280 nan 0.000 0.498 288 I N 0.535 121.155 120.570 0.083 0.000 2.194 288 I HA -0.324 3.843 4.170 -0.004 0.000 0.246 288 I C 2.087 178.232 176.117 0.047 0.000 1.093 288 I CA 1.709 63.014 61.300 0.009 0.000 1.355 288 I CB -0.565 37.438 38.000 0.005 0.000 1.046 288 I HN 0.352 nan 8.210 nan 0.000 0.413 289 Q N 0.446 120.287 119.800 0.068 0.000 2.197 289 Q HA -0.157 4.181 4.340 -0.004 0.000 0.207 289 Q C 2.154 178.184 176.000 0.050 0.000 0.984 289 Q CA 2.448 58.284 55.803 0.056 0.000 0.869 289 Q CB -0.361 28.404 28.738 0.045 0.000 0.906 289 Q HN 0.788 nan 8.270 nan 0.000 0.426 290 V N -3.811 116.151 119.914 0.080 0.000 3.647 290 V HA 0.167 4.285 4.120 -0.004 0.000 0.279 290 V C 1.104 177.242 176.094 0.074 0.000 1.314 290 V CA 0.384 62.727 62.300 0.071 0.000 1.125 290 V CB 0.798 32.665 31.823 0.074 0.000 0.907 290 V HN 0.037 nan 8.190 nan 0.000 0.434 291 S N 1.723 117.461 115.700 0.063 0.000 3.541 291 S HA 0.134 4.601 4.470 -0.004 0.000 0.180 291 S C 1.791 176.388 174.600 -0.005 0.000 0.887 291 S CA 0.816 59.032 58.200 0.027 0.000 1.264 291 S CB 0.455 63.638 63.200 -0.030 0.000 0.873 291 S HN 0.689 nan 8.310 nan 0.000 0.809 292 T N 1.767 116.301 114.554 -0.034 0.000 3.051 292 T HA 0.122 4.470 4.350 -0.004 0.000 0.269 292 T C 1.401 176.053 174.700 -0.081 0.000 1.127 292 T CA 1.192 63.260 62.100 -0.053 0.000 1.107 292 T CB -0.733 68.099 68.868 -0.060 0.000 0.898 292 T HN 0.581 nan 8.240 nan 0.000 0.517 293 L N -0.475 120.732 121.223 -0.026 0.000 4.749 293 L HA -0.314 4.024 4.340 -0.004 0.000 0.383 293 L C 0.799 177.741 176.870 0.119 0.000 0.807 293 L CA 2.139 56.995 54.840 0.027 0.000 2.464 293 L CB -2.346 39.742 42.059 0.047 0.000 0.940 293 L HN 0.901 nan 8.230 nan 0.000 0.659 294 H N -3.337 115.776 119.070 0.071 0.000 2.894 294 H HA 0.486 5.041 4.556 -0.003 0.000 0.282 294 H C -3.248 172.117 175.328 0.063 0.000 1.448 294 H CA -1.290 54.797 56.048 0.065 0.000 1.158 294 H CB 1.170 30.982 29.762 0.083 0.000 1.818 294 H HN -0.172 nan 8.280 nan 0.000 0.493 295 P HA 0.111 nan 4.420 nan 0.000 0.281 295 P C -0.095 177.362 177.300 0.263 0.000 1.249 295 P CA -0.394 62.801 63.100 0.158 0.000 0.810 295 P CB 0.903 32.689 31.700 0.143 0.000 1.008 296 S N 0.798 116.591 115.700 0.156 0.000 2.544 296 S HA -0.047 4.421 4.470 -0.004 0.000 0.290 296 S C 1.573 176.302 174.600 0.214 0.000 1.276 296 S CA 0.590 58.891 58.200 0.169 0.000 1.075 296 S CB -0.332 62.926 63.200 0.096 0.000 0.849 296 S HN 0.614 nan 8.310 nan 0.000 0.494 297 T N 4.570 119.266 114.554 0.236 0.000 2.788 297 T HA -0.151 4.197 4.350 -0.004 0.000 0.268 297 T C 1.341 176.121 174.700 0.134 0.000 1.044 297 T CA 1.705 63.887 62.100 0.136 0.000 1.139 297 T CB -0.653 68.243 68.868 0.046 0.000 0.867 297 T HN 0.707 nan 8.240 nan 0.000 0.454 298 F N 2.348 122.334 119.950 0.059 0.000 2.043 298 F HA -0.124 4.400 4.527 -0.006 0.000 0.297 298 F C 2.136 178.015 175.800 0.132 0.000 1.121 298 F CA 2.367 60.446 58.000 0.131 0.000 1.199 298 F CB -0.649 38.389 39.000 0.064 0.000 0.968 298 F HN 0.342 nan 8.300 nan 0.000 0.478 299 N N -0.680 118.211 118.700 0.317 0.000 2.142 299 N HA -0.192 4.546 4.740 -0.004 0.000 0.186 299 N C 1.750 177.309 175.510 0.080 0.000 1.023 299 N CA 1.125 54.285 53.050 0.184 0.000 0.852 299 N CB -0.255 38.320 38.487 0.147 0.000 0.998 299 N HN 0.481 nan 8.380 nan 0.000 0.424 300 Q N 0.514 120.362 119.800 0.081 0.000 2.077 300 Q HA -0.167 4.170 4.340 -0.004 0.000 0.206 300 Q C 1.870 177.860 176.000 -0.017 0.000 0.989 300 Q CA 1.020 56.844 55.803 0.036 0.000 0.853 300 Q CB -0.166 28.596 28.738 0.040 0.000 0.907 300 Q HN 0.280 nan 8.270 nan 0.000 0.418 301 L N 0.565 121.776 121.223 -0.019 0.000 1.989 301 L HA -0.188 4.150 4.340 -0.004 0.000 0.211 301 L C 2.351 179.231 176.870 0.016 0.000 1.071 301 L CA 1.706 56.516 54.840 -0.051 0.000 0.749 301 L CB -1.083 40.860 42.059 -0.193 0.000 0.890 301 L HN 0.325 nan 8.230 nan 0.000 0.431 302 M N -1.090 118.547 119.600 0.061 0.000 2.308 302 M HA -0.353 4.125 4.480 -0.004 0.000 0.257 302 M C 2.269 178.450 176.300 -0.198 0.000 1.070 302 M CA 2.179 57.411 55.300 -0.114 0.000 1.080 302 M CB -0.719 31.787 32.600 -0.156 0.000 1.274 302 M HN 0.179 nan 8.290 nan 0.000 0.434 303 I N -0.892 119.566 120.570 -0.187 0.000 2.163 303 I HA -0.301 3.867 4.170 -0.004 0.000 0.243 303 I C 2.748 178.660 176.117 -0.343 0.000 1.085 303 I CA 1.419 62.540 61.300 -0.298 0.000 1.347 303 I CB -0.432 37.431 38.000 -0.228 0.000 1.044 303 I HN 0.350 nan 8.210 nan 0.000 0.408 304 S N -0.047 115.522 115.700 -0.217 0.000 2.382 304 S HA -0.228 4.239 4.470 -0.004 0.000 0.228 304 S C 1.972 176.488 174.600 -0.140 0.000 1.027 304 S CA 1.520 59.615 58.200 -0.174 0.000 0.991 304 S CB -0.117 63.043 63.200 -0.067 0.000 0.823 304 S HN 0.460 nan 8.310 nan 0.000 0.469 305 Q N -0.175 119.524 119.800 -0.167 0.000 2.269 305 Q HA 0.072 4.410 4.340 -0.004 0.000 0.201 305 Q C 2.090 177.928 176.000 -0.269 0.000 0.946 305 Q CA 0.744 56.453 55.803 -0.157 0.000 0.877 305 Q CB -0.176 28.500 28.738 -0.102 0.000 0.963 305 Q HN 0.454 nan 8.270 nan 0.000 0.472 306 L N 0.269 121.244 121.223 -0.413 0.000 2.046 306 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 306 L C 1.773 178.181 176.870 -0.771 0.000 1.077 306 L CA 1.512 55.945 54.840 -0.678 0.000 0.747 306 L CB -0.282 41.287 42.059 -0.815 0.000 0.896 306 L HN 0.160 nan 8.230 nan 0.000 0.432 307 L N -0.956 119.833 121.223 -0.722 0.000 2.068 307 L HA -0.116 4.222 4.340 -0.004 0.000 0.204 307 L C 2.501 178.851 176.870 -0.868 0.000 1.076 307 L CA 1.703 55.931 54.840 -1.020 0.000 0.753 307 L CB -1.214 39.862 42.059 -1.638 0.000 0.910 307 L HN 0.343 nan 8.230 nan 0.000 0.439 308 H N -1.287 117.481 119.070 -0.505 0.000 2.460 308 H HA -0.183 4.371 4.556 -0.003 0.000 0.297 308 H C 2.061 177.383 175.328 -0.010 0.000 1.103 308 H CA 1.565 57.560 56.048 -0.089 0.000 1.292 308 H CB 0.216 29.945 29.762 -0.055 0.000 1.376 308 H HN 0.276 nan 8.280 nan 0.000 0.531 309 E N -0.720 119.473 120.200 -0.013 0.000 2.170 309 E HA -0.094 4.254 4.350 -0.004 0.000 0.191 309 E C 1.323 178.013 176.600 0.150 0.000 0.981 309 E CA 0.509 56.921 56.400 0.019 0.000 0.830 309 E CB -0.099 29.550 29.700 -0.086 0.000 0.775 309 E HN 0.427 nan 8.360 nan 0.000 0.470 310 W N 0.993 122.285 121.300 -0.014 0.000 2.374 310 W HA 0.201 4.860 4.660 -0.003 0.000 0.288 310 W C 1.035 177.650 176.519 0.159 0.000 1.218 310 W CA 1.641 59.020 57.345 0.056 0.000 1.245 310 W CB -1.020 28.474 29.460 0.056 0.000 1.126 310 W HN 0.182 nan 8.180 nan 0.000 0.545 311 G N 0.882 109.959 108.800 0.462 0.000 2.870 311 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.685 311 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.685 311 G C 0.735 175.970 174.900 0.559 0.000 1.556 311 G CA -0.056 45.301 45.100 0.429 0.000 1.042 311 G HN 0.417 nan 8.290 nan 0.000 0.592 312 E N 0.502 120.880 120.200 0.297 0.000 2.501 312 E HA -0.146 4.201 4.350 -0.004 0.000 0.203 312 E C 1.616 178.374 176.600 0.263 0.000 1.072 312 E CA 1.388 57.948 56.400 0.266 0.000 0.885 312 E CB 0.155 29.787 29.700 -0.113 0.000 0.813 312 E HN 0.617 nan 8.360 nan 0.000 0.556 313 E N 1.144 121.457 120.200 0.188 0.000 2.033 313 E HA -0.037 4.310 4.350 -0.004 0.000 0.189 313 E C 2.163 178.774 176.600 0.017 0.000 0.979 313 E CA 1.349 57.802 56.400 0.089 0.000 0.802 313 E CB -0.411 29.329 29.700 0.067 0.000 0.763 313 E HN 0.350 nan 8.360 nan 0.000 0.449 314 G N -0.629 108.193 108.800 0.037 0.000 2.572 314 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.216 314 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.216 314 G C 1.319 175.798 174.900 -0.702 0.000 1.133 314 G CA 0.382 45.292 45.100 -0.317 0.000 0.791 314 G HN 0.261 nan 8.290 nan 0.000 0.538 315 F N 1.027 120.851 119.950 -0.211 0.000 2.074 315 F HA 0.112 4.637 4.527 -0.003 0.000 0.293 315 F C 2.480 178.180 175.800 -0.166 0.000 1.116 315 F CA 1.102 59.042 58.000 -0.100 0.000 1.212 315 F CB -0.083 39.147 39.000 0.383 0.000 0.998 315 F HN 0.004 nan 8.300 nan 0.000 0.471 316 M N 1.017 120.514 119.600 -0.171 0.000 2.117 316 M HA -0.071 4.407 4.480 -0.004 0.000 0.262 316 M C 2.481 178.612 176.300 -0.282 0.000 1.065 316 M CA 1.669 56.820 55.300 -0.248 0.000 1.114 316 M CB -2.011 30.577 32.600 -0.020 0.000 1.361 316 M HN 0.317 nan 8.290 nan 0.000 0.408 317 A N -1.370 121.298 122.820 -0.254 0.000 2.019 317 A HA -0.212 4.105 4.320 -0.004 0.000 0.219 317 A C 2.198 179.591 177.584 -0.318 0.000 1.164 317 A CA 1.758 53.648 52.037 -0.244 0.000 0.644 317 A CB -1.144 17.730 19.000 -0.209 0.000 0.805 317 A HN 0.665 nan 8.150 nan 0.000 0.449 318 H N 0.272 118.985 119.070 -0.595 0.000 2.428 318 H HA -0.081 4.473 4.556 -0.003 0.000 0.296 318 H C 1.977 177.080 175.328 -0.376 0.000 1.062 318 H CA 2.119 57.816 56.048 -0.585 0.000 1.350 318 H CB 0.060 29.217 29.762 -1.009 0.000 1.403 318 H HN 0.398 nan 8.280 nan 0.000 0.533 319 V N -0.947 118.655 119.914 -0.520 0.000 2.488 319 V HA -0.098 4.020 4.120 -0.004 0.000 0.246 319 V C 1.877 177.827 176.094 -0.240 0.000 1.046 319 V CA 1.705 63.753 62.300 -0.419 0.000 1.053 319 V CB -0.291 31.287 31.823 -0.409 0.000 0.679 319 V HN 0.154 nan 8.190 nan 0.000 0.458 320 D N 0.931 121.214 120.400 -0.194 0.000 2.123 320 D HA -0.162 4.476 4.640 -0.004 0.000 0.196 320 D C 2.423 178.681 176.300 -0.071 0.000 0.992 320 D CA 1.816 55.758 54.000 -0.096 0.000 0.833 320 D CB -0.218 40.531 40.800 -0.084 0.000 0.954 320 D HN 0.512 nan 8.370 nan 0.000 0.455 321 R N 0.415 120.837 120.500 -0.130 0.000 2.092 321 R HA -0.077 4.261 4.340 -0.004 0.000 0.231 321 R C 2.448 178.732 176.300 -0.027 0.000 1.119 321 R CA 0.856 56.908 56.100 -0.080 0.000 0.970 321 R CB -0.390 29.842 30.300 -0.114 0.000 0.864 321 R HN 0.169 nan 8.270 nan 0.000 0.440 322 V N 0.146 119.988 119.914 -0.120 0.000 2.719 322 V HA -0.072 4.045 4.120 -0.004 0.000 0.252 322 V C 1.827 178.096 176.094 0.293 0.000 1.065 322 V CA 1.212 63.549 62.300 0.062 0.000 1.086 322 V CB -0.205 31.590 31.823 -0.046 0.000 0.700 322 V HN 0.209 nan 8.190 nan 0.000 0.467 323 I N 0.502 121.167 120.570 0.158 0.000 2.179 323 I HA -0.155 4.012 4.170 -0.004 0.000 0.242 323 I C 2.454 178.734 176.117 0.272 0.000 1.088 323 I CA 2.003 63.453 61.300 0.249 0.000 1.357 323 I CB -0.544 37.550 38.000 0.157 0.000 1.051 323 I HN 0.300 nan 8.210 nan 0.000 0.409 324 D N 0.696 121.195 120.400 0.165 0.000 2.116 324 D HA -0.253 4.385 4.640 -0.004 0.000 0.193 324 D C 1.935 178.309 176.300 0.124 0.000 0.998 324 D CA 1.473 55.537 54.000 0.107 0.000 0.836 324 D CB -0.435 40.404 40.800 0.066 0.000 0.951 324 D HN 0.297 nan 8.370 nan 0.000 0.449 325 F N 0.245 120.237 119.950 0.070 0.000 2.134 325 F HA -0.249 4.276 4.527 -0.003 0.000 0.299 325 F C 2.108 177.920 175.800 0.020 0.000 1.097 325 F CA 1.372 59.384 58.000 0.020 0.000 1.264 325 F CB -0.448 38.552 39.000 -0.001 0.000 1.001 325 F HN -0.024 nan 8.300 nan 0.000 0.479 326 Y N 0.309 120.708 120.300 0.165 0.000 2.314 326 Y HA -0.169 4.379 4.550 -0.004 0.000 0.293 326 Y C 2.705 178.476 175.900 -0.216 0.000 1.129 326 Y CA 1.257 59.446 58.100 0.149 0.000 1.201 326 Y CB -0.739 38.016 38.460 0.491 0.000 0.999 326 Y HN 0.030 nan 8.280 nan 0.000 0.541 327 S N 0.100 115.628 115.700 -0.286 0.000 2.383 327 S HA -0.222 4.246 4.470 -0.004 0.000 0.229 327 S C 1.606 175.946 174.600 -0.434 0.000 1.030 327 S CA 1.596 59.434 58.200 -0.604 0.000 1.002 327 S CB -0.503 62.468 63.200 -0.381 0.000 0.829 327 S HN 0.582 nan 8.310 nan 0.000 0.467 328 N N 0.594 119.097 118.700 -0.330 0.000 2.270 328 N HA -0.040 4.698 4.740 -0.004 0.000 0.181 328 N C 1.853 177.139 175.510 -0.373 0.000 1.016 328 N CA 0.711 53.575 53.050 -0.310 0.000 0.870 328 N CB -0.039 38.290 38.487 -0.263 0.000 0.979 328 N HN 0.383 nan 8.380 nan 0.000 0.431 329 Q N 1.287 120.799 119.800 -0.480 0.000 2.123 329 Q HA -0.078 4.260 4.340 -0.004 0.000 0.199 329 Q C 1.923 177.614 176.000 -0.516 0.000 0.966 329 Q CA 0.794 56.356 55.803 -0.401 0.000 0.845 329 Q CB -0.108 28.436 28.738 -0.325 0.000 0.907 329 Q HN 0.361 nan 8.270 nan 0.000 0.439 330 K N 1.095 120.996 120.400 -0.831 0.000 1.991 330 K HA -0.203 4.115 4.320 -0.004 0.000 0.212 330 K C 1.378 177.625 176.600 -0.588 0.000 1.049 330 K CA 1.745 57.334 56.287 -1.163 0.000 0.932 330 K CB 0.004 31.869 32.500 -1.059 0.000 0.717 330 K HN 0.004 nan 8.250 nan 0.000 0.441 331 D N 0.483 120.631 120.400 -0.420 0.000 2.157 331 D HA -0.229 4.409 4.640 -0.004 0.000 0.191 331 D C 1.803 177.977 176.300 -0.210 0.000 1.004 331 D CA 1.826 55.670 54.000 -0.260 0.000 0.854 331 D CB -0.404 40.268 40.800 -0.213 0.000 0.936 331 D HN 0.448 nan 8.370 nan 0.000 0.446 332 A N 0.487 123.178 122.820 -0.215 0.000 1.933 332 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 332 A C 2.346 179.868 177.584 -0.103 0.000 1.175 332 A CA 0.931 52.886 52.037 -0.137 0.000 0.628 332 A CB -0.602 18.324 19.000 -0.124 0.000 0.814 332 A HN 0.311 nan 8.150 nan 0.000 0.444 333 I N -1.202 119.275 120.570 -0.155 0.000 2.406 333 I HA -0.123 4.045 4.170 -0.004 0.000 0.249 333 I C 1.971 178.004 176.117 -0.140 0.000 1.122 333 I CA 0.616 61.900 61.300 -0.028 0.000 1.431 333 I CB 0.003 38.026 38.000 0.040 0.000 1.087 333 I HN 0.187 nan 8.210 nan 0.000 0.424 334 L N 1.279 122.373 121.223 -0.215 0.000 1.970 334 L HA -0.194 4.144 4.340 -0.004 0.000 0.212 334 L C 2.831 179.597 176.870 -0.174 0.000 1.071 334 L CA 2.328 57.045 54.840 -0.205 0.000 0.751 334 L CB -1.824 40.179 42.059 -0.094 0.000 0.889 334 L HN 0.294 nan 8.230 nan 0.000 0.432 335 A N -0.597 122.149 122.820 -0.123 0.000 1.927 335 A HA -0.279 4.039 4.320 -0.004 0.000 0.220 335 A C 2.469 179.975 177.584 -0.131 0.000 1.185 335 A CA 2.428 54.404 52.037 -0.102 0.000 0.639 335 A CB -1.053 17.900 19.000 -0.079 0.000 0.820 335 A HN 0.464 nan 8.150 nan 0.000 0.451 336 A N -0.564 122.188 122.820 -0.112 0.000 1.978 336 A HA 0.110 4.428 4.320 -0.004 0.000 0.220 336 A C 2.463 179.770 177.584 -0.462 0.000 1.170 336 A CA 2.301 54.298 52.037 -0.066 0.000 0.636 336 A CB -0.882 18.241 19.000 0.205 0.000 0.810 336 A HN 1.127 nan 8.150 nan 0.000 0.448 337 A N -0.260 122.077 122.820 -0.804 0.000 1.874 337 A HA -0.094 4.224 4.320 -0.004 0.000 0.214 337 A C 1.820 179.116 177.584 -0.481 0.000 1.189 337 A CA 1.506 52.830 52.037 -1.189 0.000 0.615 337 A CB -0.467 17.539 19.000 -1.658 0.000 0.830 337 A HN 0.461 nan 8.150 nan 0.000 0.443 338 D N -0.097 120.219 120.400 -0.141 0.000 2.092 338 D HA -0.193 4.445 4.640 -0.004 0.000 0.193 338 D C 1.846 178.089 176.300 -0.095 0.000 0.994 338 D CA 1.668 55.702 54.000 0.056 0.000 0.828 338 D CB -0.311 40.524 40.800 0.059 0.000 0.963 338 D HN 0.517 nan 8.370 nan 0.000 0.450 339 K N -0.355 119.917 120.400 -0.213 0.000 2.032 339 K HA -0.215 4.103 4.320 -0.004 0.000 0.218 339 K C 1.858 178.152 176.600 -0.510 0.000 1.054 339 K CA 1.971 57.999 56.287 -0.430 0.000 0.941 339 K CB -0.157 32.037 32.500 -0.510 0.000 0.720 339 K HN 0.215 nan 8.250 nan 0.000 0.449 340 W N -0.670 120.565 121.300 -0.108 0.000 2.993 340 W HA 0.253 4.910 4.660 -0.004 0.000 0.290 340 W C -0.450 176.054 176.519 -0.026 0.000 1.203 340 W CA -0.910 56.408 57.345 -0.045 0.000 1.582 340 W CB 0.536 30.004 29.460 0.013 0.000 1.033 340 W HN -0.055 nan 8.180 nan 0.000 0.594 341 L N 0.753 122.044 121.223 0.113 0.000 2.307 341 L HA 0.424 4.762 4.340 -0.004 0.000 0.284 341 L C 0.505 177.515 176.870 0.232 0.000 1.023 341 L CA 0.310 55.247 54.840 0.162 0.000 0.810 341 L CB 1.414 43.501 42.059 0.045 0.000 1.231 341 L HN -0.233 nan 8.230 nan 0.000 0.423 342 T N 1.136 115.792 114.554 0.170 0.000 3.399 342 T HA 0.292 4.640 4.350 -0.004 0.000 0.305 342 T C 0.915 175.641 174.700 0.044 0.000 0.983 342 T CA 0.259 62.411 62.100 0.087 0.000 0.967 342 T CB 0.254 69.171 68.868 0.082 0.000 1.186 342 T HN 0.897 nan 8.240 nan 0.000 0.504 343 G N 1.335 110.152 108.800 0.029 0.000 2.143 343 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.248 343 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.248 343 G C 0.582 175.496 174.900 0.025 0.000 0.991 343 G CA 0.205 45.305 45.100 0.001 0.000 0.689 343 G HN 0.455 nan 8.290 nan 0.000 0.522 344 L N -0.428 120.835 121.223 0.067 0.000 2.470 344 L HA 0.764 5.102 4.340 -0.004 0.000 0.219 344 L C 1.479 178.396 176.870 0.078 0.000 1.071 344 L CA 1.461 56.345 54.840 0.074 0.000 0.850 344 L CB -0.165 41.955 42.059 0.103 0.000 1.040 344 L HN 0.967 nan 8.230 nan 0.000 0.475 345 A N -0.911 121.992 122.820 0.137 0.000 2.594 345 A HA 0.701 5.018 4.320 -0.004 0.000 0.295 345 A C -1.031 176.643 177.584 0.150 0.000 1.071 345 A CA -0.569 51.570 52.037 0.170 0.000 0.685 345 A CB 1.226 20.406 19.000 0.300 0.000 1.285 345 A HN 0.101 nan 8.150 nan 0.000 0.405 346 E N 0.103 120.322 120.200 0.031 0.000 2.212 346 E HA 0.621 4.968 4.350 -0.004 0.000 0.268 346 E C -1.284 175.325 176.600 0.015 0.000 0.902 346 E CA -0.429 55.846 56.400 -0.208 0.000 0.779 346 E CB 1.934 31.487 29.700 -0.244 0.000 1.172 346 E HN 0.684 nan 8.360 nan 0.000 0.409 347 W N 0.242 121.465 121.300 -0.129 0.000 3.075 347 W HA 0.472 5.130 4.660 -0.004 0.000 0.334 347 W C -0.968 175.460 176.519 -0.151 0.000 1.243 347 W CA -0.827 56.453 57.345 -0.108 0.000 1.170 347 W CB 0.539 30.021 29.460 0.036 0.000 1.452 347 W HN 0.347 nan 8.180 nan 0.000 0.572 348 H N 1.241 120.483 119.070 0.286 0.000 2.525 348 H HA 0.435 4.989 4.556 -0.004 0.000 0.340 348 H C 0.039 175.567 175.328 0.334 0.000 1.168 348 H CA -0.810 55.357 56.048 0.199 0.000 1.247 348 H CB 2.062 31.938 29.762 0.189 0.000 1.568 348 H HN 0.541 nan 8.280 nan 0.000 0.536 349 V N 1.609 121.743 119.914 0.367 0.000 2.555 349 V HA 0.229 4.346 4.120 -0.004 0.000 0.286 349 V C -2.340 173.935 176.094 0.301 0.000 1.044 349 V CA -1.479 61.015 62.300 0.323 0.000 1.026 349 V CB 0.267 32.218 31.823 0.212 0.000 0.981 349 V HN 0.533 nan 8.190 nan 0.000 0.480 350 P HA 0.153 nan 4.420 nan 0.000 0.261 350 P C 0.350 177.865 177.300 0.358 0.000 1.173 350 P CA 0.755 64.066 63.100 0.352 0.000 0.760 350 P CB 0.950 32.953 31.700 0.505 0.000 0.783 351 A N 2.651 125.580 122.820 0.181 0.000 2.115 351 A HA 0.559 4.877 4.320 -0.004 0.000 0.211 351 A C 0.798 178.210 177.584 -0.287 0.000 1.169 351 A CA 1.136 53.226 52.037 0.089 0.000 0.787 351 A CB 0.033 19.049 19.000 0.026 0.000 0.858 351 A HN 0.612 nan 8.150 nan 0.000 0.474 352 A N -2.722 119.825 122.820 -0.455 0.000 2.612 352 A HA 0.678 4.996 4.320 -0.004 0.000 0.293 352 A C 0.462 177.679 177.584 -0.612 0.000 1.075 352 A CA 0.101 51.638 52.037 -0.834 0.000 0.680 352 A CB 0.046 18.788 19.000 -0.431 0.000 1.279 352 A HN 2.070 nan 8.150 nan 0.000 0.411 353 G N -0.129 108.321 108.800 -0.584 0.000 2.484 353 G HA2 0.151 4.109 3.960 -0.004 0.000 0.225 353 G HA3 0.151 4.109 3.960 -0.004 0.000 0.225 353 G C 0.370 175.115 174.900 -0.259 0.000 1.250 353 G CA 0.833 45.602 45.100 -0.553 0.000 0.926 353 G HN 2.330 nan 8.290 nan 0.000 0.581 354 M N -2.187 116.997 119.600 -0.693 0.000 2.621 354 M HA 0.644 5.121 4.480 -0.004 0.000 0.421 354 M C -0.816 174.525 176.300 -1.598 0.000 1.180 354 M CA -0.158 54.416 55.300 -1.211 0.000 0.875 354 M CB 0.703 32.831 32.600 -0.787 0.000 1.572 354 M HN 0.338 nan 8.290 nan 0.000 0.541 355 F N 1.808 121.515 119.950 -0.405 0.000 2.540 355 F HA 0.691 5.215 4.527 -0.004 0.000 0.317 355 F C -0.732 175.234 175.800 0.275 0.000 1.104 355 F CA -1.309 56.635 58.000 -0.093 0.000 0.913 355 F CB 1.829 40.760 39.000 -0.115 0.000 1.170 355 F HN 0.006 nan 8.300 nan 0.000 0.450 356 L N 4.033 125.592 121.223 0.560 0.000 2.295 356 L HA 0.404 4.742 4.340 -0.004 0.000 0.285 356 L C -1.265 175.904 176.870 0.497 0.000 1.035 356 L CA -0.639 54.497 54.840 0.494 0.000 0.806 356 L CB 1.042 43.336 42.059 0.390 0.000 1.214 356 L HN 0.751 nan 8.230 nan 0.000 0.426 357 W N 8.479 129.932 121.300 0.254 0.000 2.296 357 W HA 0.459 5.117 4.660 -0.003 0.000 0.316 357 W C -1.140 175.595 176.519 0.360 0.000 1.022 357 W CA -1.111 56.379 57.345 0.241 0.000 1.324 357 W CB 1.595 31.152 29.460 0.161 0.000 1.227 357 W HN 0.568 nan 8.180 nan 0.000 0.409 358 I N 4.726 125.392 120.570 0.160 0.000 2.362 358 I HA 0.388 4.556 4.170 -0.004 0.000 0.289 358 I C -0.837 175.213 176.117 -0.112 0.000 0.994 358 I CA -0.528 60.852 61.300 0.135 0.000 1.158 358 I CB 1.638 39.739 38.000 0.169 0.000 1.315 358 I HN 0.281 nan 8.210 nan 0.000 0.451 359 K N 6.926 127.211 120.400 -0.193 0.000 2.253 359 K HA 0.450 4.768 4.320 -0.004 0.000 0.277 359 K C -1.133 175.279 176.600 -0.314 0.000 1.053 359 K CA -0.648 55.255 56.287 -0.640 0.000 0.892 359 K CB 1.153 33.162 32.500 -0.819 0.000 1.102 359 K HN 0.684 nan 8.250 nan 0.000 0.469 360 V N 5.554 125.293 119.914 -0.292 0.000 2.555 360 V HA 0.084 4.201 4.120 -0.004 0.000 0.286 360 V C 0.488 176.496 176.094 -0.144 0.000 1.044 360 V CA -0.344 61.873 62.300 -0.139 0.000 1.026 360 V CB 0.738 32.508 31.823 -0.089 0.000 0.981 360 V HN 0.657 nan 8.190 nan 0.000 0.480 361 K N 3.244 123.597 120.400 -0.079 0.000 2.270 361 K HA 0.269 4.587 4.320 -0.004 0.000 0.276 361 K C 1.303 177.874 176.600 -0.050 0.000 1.023 361 K CA 0.538 56.785 56.287 -0.066 0.000 0.955 361 K CB 0.818 33.295 32.500 -0.038 0.000 0.975 361 K HN 1.077 nan 8.250 nan 0.000 0.471 362 G N 2.555 111.325 108.800 -0.049 0.000 2.380 362 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.298 362 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.298 362 G C 0.107 174.987 174.900 -0.032 0.000 0.989 362 G CA 0.442 45.521 45.100 -0.035 0.000 0.836 362 G HN 0.581 nan 8.290 nan 0.000 0.511 363 I N 0.437 120.981 120.570 -0.044 0.000 2.410 363 I HA 0.177 4.345 4.170 -0.004 0.000 0.286 363 I C 0.817 176.904 176.117 -0.050 0.000 1.009 363 I CA -0.850 60.427 61.300 -0.038 0.000 1.111 363 I CB 1.521 39.501 38.000 -0.034 0.000 1.262 363 I HN 0.155 nan 8.210 nan 0.000 0.443 364 N N 3.155 121.834 118.700 -0.036 0.000 2.424 364 N HA -0.005 4.733 4.740 -0.004 0.000 0.178 364 N C -0.188 175.304 175.510 -0.030 0.000 1.060 364 N CA 0.208 53.236 53.050 -0.037 0.000 0.901 364 N CB 0.211 38.681 38.487 -0.028 0.000 0.979 364 N HN 0.561 nan 8.380 nan 0.000 0.451 365 D N -1.466 118.922 120.400 -0.020 0.000 2.879 365 D HA 0.238 4.875 4.640 -0.004 0.000 0.236 365 D C -0.831 175.469 176.300 -0.001 0.000 1.171 365 D CA -0.790 53.207 54.000 -0.006 0.000 0.868 365 D CB 2.374 43.174 40.800 -0.000 0.000 1.598 365 D HN -0.186 nan 8.370 nan 0.000 0.497 366 V N 4.345 124.267 119.914 0.013 0.000 3.542 366 V HA 0.176 4.294 4.120 -0.004 0.000 0.296 366 V C 1.713 177.824 176.094 0.029 0.000 1.364 366 V CA 0.380 62.688 62.300 0.015 0.000 1.118 366 V CB -0.424 31.405 31.823 0.010 0.000 0.972 366 V HN 0.575 nan 8.190 nan 0.000 0.430 367 K N -0.034 120.385 120.400 0.032 0.000 2.026 367 K HA -0.174 4.144 4.320 -0.004 0.000 0.208 367 K C 2.150 178.762 176.600 0.021 0.000 1.048 367 K CA 1.803 58.110 56.287 0.033 0.000 0.929 367 K CB 0.025 32.542 32.500 0.028 0.000 0.713 367 K HN 0.421 nan 8.250 nan 0.000 0.439 368 E N 0.804 121.012 120.200 0.013 0.000 2.047 368 E HA -0.178 4.169 4.350 -0.004 0.000 0.191 368 E C 2.109 178.712 176.600 0.006 0.000 0.987 368 E CA 0.803 57.207 56.400 0.008 0.000 0.799 368 E CB -0.122 29.581 29.700 0.004 0.000 0.752 368 E HN 0.262 nan 8.360 nan 0.000 0.449 369 L N 0.834 122.060 121.223 0.005 0.000 2.079 369 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 369 L C 2.134 179.005 176.870 0.002 0.000 1.081 369 L CA 1.213 56.054 54.840 0.002 0.000 0.752 369 L CB -0.064 41.995 42.059 0.001 0.000 0.896 369 L HN 0.116 nan 8.230 nan 0.000 0.433 370 I N -1.108 119.468 120.570 0.010 0.000 2.512 370 I HA -0.129 4.038 4.170 -0.004 0.000 0.247 370 I C 2.406 178.530 176.117 0.012 0.000 1.094 370 I CA 0.975 62.282 61.300 0.012 0.000 1.427 370 I CB -1.484 36.532 38.000 0.027 0.000 1.149 370 I HN 0.362 nan 8.210 nan 0.000 0.438 371 E N 1.369 121.580 120.200 0.017 0.000 2.051 371 E HA -0.239 4.108 4.350 -0.004 0.000 0.192 371 E C 1.826 178.431 176.600 0.008 0.000 0.991 371 E CA 1.724 58.133 56.400 0.015 0.000 0.799 371 E CB 0.337 30.046 29.700 0.016 0.000 0.748 371 E HN 0.513 nan 8.360 nan 0.000 0.449 372 E N -0.110 120.093 120.200 0.005 0.000 2.048 372 E HA 0.003 4.350 4.350 -0.004 0.000 0.193 372 E C 2.115 178.713 176.600 -0.002 0.000 0.956 372 E CA 0.526 56.927 56.400 0.001 0.000 0.846 372 E CB 0.145 29.845 29.700 0.001 0.000 0.827 372 E HN 0.012 nan 8.360 nan 0.000 0.466 373 K N 0.574 120.971 120.400 -0.004 0.000 2.097 373 K HA -0.035 4.283 4.320 -0.004 0.000 0.205 373 K C 2.089 178.681 176.600 -0.015 0.000 1.050 373 K CA 1.116 57.398 56.287 -0.009 0.000 0.938 373 K CB -0.074 32.421 32.500 -0.008 0.000 0.718 373 K HN 0.069 nan 8.250 nan 0.000 0.442 374 A N 1.414 124.225 122.820 -0.015 0.000 1.897 374 A HA -0.108 4.209 4.320 -0.004 0.000 0.215 374 A C 2.448 180.017 177.584 -0.024 0.000 1.181 374 A CA 1.522 53.544 52.037 -0.025 0.000 0.620 374 A CB -0.853 18.130 19.000 -0.028 0.000 0.821 374 A HN 0.170 nan 8.150 nan 0.000 0.443 375 V N -1.504 118.402 119.914 -0.014 0.000 2.287 375 V HA -0.287 3.830 4.120 -0.004 0.000 0.248 375 V C 2.089 178.175 176.094 -0.013 0.000 1.053 375 V CA 2.487 64.781 62.300 -0.011 0.000 1.027 375 V CB -1.114 30.707 31.823 -0.002 0.000 0.646 375 V HN 0.482 nan 8.190 nan 0.000 0.447 376 K N -0.645 119.748 120.400 -0.012 0.000 2.211 376 K HA -0.017 4.300 4.320 -0.004 0.000 0.204 376 K C 1.929 178.518 176.600 -0.019 0.000 1.047 376 K CA 1.691 57.970 56.287 -0.013 0.000 0.935 376 K CB -0.196 32.298 32.500 -0.011 0.000 0.728 376 K HN 0.434 nan 8.250 nan 0.000 0.452 377 M N -0.534 119.050 119.600 -0.026 0.000 2.494 377 M HA 0.104 4.582 4.480 -0.004 0.000 0.232 377 M C 0.811 177.087 176.300 -0.039 0.000 1.137 377 M CA 0.564 55.843 55.300 -0.035 0.000 1.012 377 M CB 0.424 32.996 32.600 -0.045 0.000 1.567 377 M HN 0.362 nan 8.290 nan 0.000 0.486 378 G N 1.430 110.211 108.800 -0.031 0.000 2.153 378 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.252 378 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.252 378 G C 0.014 174.890 174.900 -0.041 0.000 0.994 378 G CA 0.455 45.537 45.100 -0.031 0.000 0.698 378 G HN 0.481 nan 8.290 nan 0.000 0.521 379 V N 0.934 120.819 119.914 -0.048 0.000 2.487 379 V HA 0.820 4.938 4.120 -0.004 0.000 0.298 379 V C -0.117 175.948 176.094 -0.048 0.000 1.028 379 V CA -1.146 61.116 62.300 -0.063 0.000 0.860 379 V CB 1.439 33.202 31.823 -0.100 0.000 0.991 379 V HN 0.513 nan 8.190 nan 0.000 0.427 380 L N 7.455 128.655 121.223 -0.038 0.000 2.341 380 L HA 0.766 5.104 4.340 -0.004 0.000 0.278 380 L C -0.099 176.762 176.870 -0.015 0.000 1.005 380 L CA -0.621 54.210 54.840 -0.015 0.000 0.818 380 L CB 1.750 43.813 42.059 0.008 0.000 1.259 380 L HN 0.625 nan 8.230 nan 0.000 0.418 381 M N 2.498 122.100 119.600 0.003 0.000 2.704 381 M HA 0.538 5.016 4.480 -0.004 0.000 0.284 381 M C -1.407 174.942 176.300 0.082 0.000 1.275 381 M CA -0.920 54.400 55.300 0.033 0.000 0.811 381 M CB 2.708 35.306 32.600 -0.002 0.000 1.741 381 M HN 0.347 nan 8.290 nan 0.000 0.458 382 L N 2.930 124.235 121.223 0.136 0.000 2.264 382 L HA 0.521 4.858 4.340 -0.004 0.000 0.287 382 L C -2.451 174.571 176.870 0.253 0.000 1.039 382 L CA -1.371 53.589 54.840 0.199 0.000 0.829 382 L CB 0.663 42.879 42.059 0.261 0.000 1.211 382 L HN 0.296 nan 8.230 nan 0.000 0.427 383 P HA 0.023 nan 4.420 nan 0.000 0.263 383 P C 0.774 178.307 177.300 0.388 0.000 1.175 383 P CA 0.359 63.592 63.100 0.221 0.000 0.761 383 P CB 0.602 32.391 31.700 0.149 0.000 0.794 384 G N 2.834 111.899 108.800 0.442 0.000 2.708 384 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.210 384 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.210 384 G C 1.082 176.455 174.900 0.789 0.000 1.141 384 G CA 0.256 45.840 45.100 0.807 0.000 0.788 384 G HN 0.492 nan 8.290 nan 0.000 0.531 385 N N 1.323 120.286 118.700 0.437 0.000 2.104 385 N HA -0.066 4.672 4.740 -0.004 0.000 0.190 385 N C 2.215 177.878 175.510 0.254 0.000 1.024 385 N CA 1.338 54.574 53.050 0.309 0.000 0.853 385 N CB -0.187 38.381 38.487 0.135 0.000 1.008 385 N HN 0.295 nan 8.380 nan 0.000 0.424 386 A N -0.456 122.369 122.820 0.008 0.000 2.235 386 A HA 0.107 4.425 4.320 -0.004 0.000 0.208 386 A C 0.698 178.010 177.584 -0.453 0.000 1.172 386 A CA 0.358 52.235 52.037 -0.268 0.000 0.786 386 A CB -0.619 18.125 19.000 -0.428 0.000 0.804 386 A HN 0.269 nan 8.150 nan 0.000 0.479 387 F N -1.725 118.260 119.950 0.058 0.000 2.660 387 F HA 0.282 4.806 4.527 -0.004 0.000 0.302 387 F C -0.117 175.437 175.800 -0.411 0.000 1.103 387 F CA -0.117 57.767 58.000 -0.193 0.000 1.340 387 F CB -0.172 38.634 39.000 -0.324 0.000 1.048 387 F HN 0.166 nan 8.300 nan 0.000 0.551 388 Y N -1.922 118.421 120.300 0.073 0.000 2.509 388 Y HA 0.351 4.899 4.550 -0.004 0.000 0.341 388 Y C 1.071 176.962 175.900 -0.016 0.000 1.038 388 Y CA -1.162 56.968 58.100 0.050 0.000 1.089 388 Y CB 1.216 39.725 38.460 0.082 0.000 1.241 388 Y HN -0.311 nan 8.280 nan 0.000 0.468 389 V N -0.025 119.964 119.914 0.125 0.000 2.252 389 V HA -0.256 3.861 4.120 -0.004 0.000 0.249 389 V C 0.727 176.847 176.094 0.044 0.000 1.056 389 V CA 2.100 64.428 62.300 0.047 0.000 1.022 389 V CB -0.282 31.562 31.823 0.035 0.000 0.641 389 V HN 0.774 nan 8.190 nan 0.000 0.445 390 D N 0.199 120.649 120.400 0.083 0.000 2.468 390 D HA 0.093 4.730 4.640 -0.004 0.000 0.218 390 D C 1.210 177.544 176.300 0.056 0.000 1.155 390 D CA 0.534 54.558 54.000 0.041 0.000 0.924 390 D CB 0.881 41.697 40.800 0.026 0.000 1.029 390 D HN 0.384 nan 8.370 nan 0.000 0.515 391 S N 1.314 117.036 115.700 0.036 0.000 2.607 391 S HA -0.102 4.365 4.470 -0.004 0.000 0.224 391 S C 1.648 176.259 174.600 0.018 0.000 0.969 391 S CA 0.477 58.707 58.200 0.050 0.000 0.927 391 S CB -0.187 63.014 63.200 0.001 0.000 0.772 391 S HN 0.337 nan 8.310 nan 0.000 0.533 392 S N 1.396 117.095 115.700 -0.001 0.000 2.458 392 S HA 0.464 4.931 4.470 -0.004 0.000 0.223 392 S C 1.013 175.605 174.600 -0.013 0.000 1.019 392 S CA 0.104 58.300 58.200 -0.008 0.000 0.937 392 S CB -0.631 62.562 63.200 -0.012 0.000 0.788 392 S HN 0.758 nan 8.310 nan 0.000 0.511 393 A N 3.396 126.201 122.820 -0.025 0.000 2.555 393 A HA 0.455 4.773 4.320 -0.004 0.000 0.233 393 A C -2.434 175.120 177.584 -0.051 0.000 1.060 393 A CA -0.864 51.144 52.037 -0.048 0.000 0.759 393 A CB -0.593 18.356 19.000 -0.085 0.000 0.995 393 A HN 0.406 nan 8.150 nan 0.000 0.506 394 P HA 0.263 nan 4.420 nan 0.000 0.281 394 P C -0.549 176.729 177.300 -0.037 0.000 1.252 394 P CA -0.061 63.024 63.100 -0.025 0.000 0.778 394 P CB 1.236 32.924 31.700 -0.020 0.000 0.895 395 S N 3.457 119.166 115.700 0.014 0.000 2.478 395 S HA 0.508 4.976 4.470 -0.004 0.000 0.312 395 S C -2.088 172.555 174.600 0.072 0.000 1.094 395 S CA -1.861 56.386 58.200 0.078 0.000 1.081 395 S CB 1.343 64.662 63.200 0.197 0.000 1.007 395 S HN 0.218 nan 8.310 nan 0.000 0.475 396 P HA 0.163 nan 4.420 nan 0.000 0.255 396 P C -0.769 176.383 177.300 -0.247 0.000 1.301 396 P CA 0.035 63.056 63.100 -0.131 0.000 0.817 396 P CB -0.408 31.163 31.700 -0.216 0.000 1.259 397 Y N 0.094 120.272 120.300 -0.203 0.000 2.387 397 Y HA 0.447 4.995 4.550 -0.004 0.000 0.330 397 Y C 0.902 176.599 175.900 -0.339 0.000 1.133 397 Y CA -0.782 57.026 58.100 -0.488 0.000 1.152 397 Y CB 1.243 38.980 38.460 -1.204 0.000 1.215 397 Y HN -0.274 nan 8.280 nan 0.000 0.466 398 L N 3.102 124.243 121.223 -0.137 0.000 2.362 398 L HA 0.588 4.926 4.340 -0.004 0.000 0.271 398 L C -0.288 176.678 176.870 0.160 0.000 1.002 398 L CA -0.985 53.880 54.840 0.042 0.000 0.818 398 L CB 1.976 44.068 42.059 0.054 0.000 1.298 398 L HN 0.502 nan 8.230 nan 0.000 0.420 399 R N 2.026 122.731 120.500 0.341 0.000 2.312 399 R HA 0.748 5.085 4.340 -0.004 0.000 0.311 399 R C -0.965 175.479 176.300 0.240 0.000 1.004 399 R CA -0.316 55.994 56.100 0.350 0.000 0.902 399 R CB 1.440 31.811 30.300 0.118 0.000 1.073 399 R HN 0.782 nan 8.270 nan 0.000 0.457 400 A N 2.906 125.894 122.820 0.280 0.000 2.343 400 A HA 0.333 4.651 4.320 -0.004 0.000 0.316 400 A C -0.734 177.046 177.584 0.327 0.000 1.104 400 A CA -0.550 51.619 52.037 0.219 0.000 0.768 400 A CB 1.816 20.895 19.000 0.132 0.000 1.213 400 A HN 0.648 nan 8.150 nan 0.000 0.456 401 S N 1.256 117.126 115.700 0.284 0.000 2.513 401 S HA 0.536 5.004 4.470 -0.004 0.000 0.276 401 S C 0.045 174.715 174.600 0.117 0.000 1.254 401 S CA -0.447 57.883 58.200 0.217 0.000 1.053 401 S CB -0.136 63.208 63.200 0.239 0.000 0.958 401 S HN 1.093 nan 8.310 nan 0.000 0.491 402 F N 2.848 122.838 119.950 0.067 0.000 2.708 402 F HA 0.356 4.881 4.527 -0.004 0.000 0.300 402 F C 1.523 177.307 175.800 -0.028 0.000 1.118 402 F CA -0.302 57.709 58.000 0.017 0.000 1.307 402 F CB -0.717 38.284 39.000 0.002 0.000 0.986 402 F HN 0.533 nan 8.300 nan 0.000 0.522 403 S N -0.935 114.715 115.700 -0.082 0.000 2.461 403 S HA -0.025 4.442 4.470 -0.004 0.000 0.228 403 S C 1.404 176.040 174.600 0.061 0.000 1.005 403 S CA 1.142 59.318 58.200 -0.041 0.000 0.942 403 S CB -0.397 62.834 63.200 0.051 0.000 0.776 403 S HN 0.338 nan 8.310 nan 0.000 0.514 404 S N 0.543 116.292 115.700 0.082 0.000 2.727 404 S HA 0.578 5.046 4.470 -0.004 0.000 0.249 404 S C 0.681 175.335 174.600 0.090 0.000 1.079 404 S CA 0.040 58.302 58.200 0.104 0.000 0.912 404 S CB 0.182 63.430 63.200 0.080 0.000 0.861 404 S HN 0.721 nan 8.310 nan 0.000 0.484 405 A N 2.899 125.762 122.820 0.071 0.000 2.425 405 A HA 0.597 4.914 4.320 -0.004 0.000 0.249 405 A C 0.634 178.243 177.584 0.042 0.000 1.084 405 A CA -0.282 51.786 52.037 0.051 0.000 0.781 405 A CB 0.105 19.130 19.000 0.042 0.000 1.019 405 A HN 0.454 nan 8.150 nan 0.000 0.490 406 S N 2.651 118.372 115.700 0.035 0.000 2.603 406 S HA 0.354 4.821 4.470 -0.004 0.000 0.268 406 S C -1.658 172.955 174.600 0.022 0.000 1.317 406 S CA -0.759 57.456 58.200 0.025 0.000 1.012 406 S CB 0.557 63.774 63.200 0.027 0.000 0.926 406 S HN 0.476 nan 8.310 nan 0.000 0.539 407 P HA -0.142 nan 4.420 nan 0.000 0.216 407 P C 0.949 178.280 177.300 0.052 0.000 1.150 407 P CA 1.485 64.600 63.100 0.026 0.000 0.843 407 P CB -0.092 31.611 31.700 0.005 0.000 0.787 408 E N -0.016 120.209 120.200 0.042 0.000 2.058 408 E HA -0.202 4.146 4.350 -0.004 0.000 0.194 408 E C 2.270 178.894 176.600 0.040 0.000 0.997 408 E CA 1.263 57.691 56.400 0.047 0.000 0.801 408 E CB -0.903 28.817 29.700 0.034 0.000 0.746 408 E HN 0.415 nan 8.360 nan 0.000 0.450 409 Q N -0.164 119.652 119.800 0.027 0.000 2.079 409 Q HA -0.090 4.247 4.340 -0.004 0.000 0.200 409 Q C 2.253 178.254 176.000 0.002 0.000 0.974 409 Q CA 1.307 57.115 55.803 0.008 0.000 0.840 409 Q CB -0.174 28.569 28.738 0.007 0.000 0.898 409 Q HN 0.325 nan 8.270 nan 0.000 0.430 410 M N 0.455 120.077 119.600 0.037 0.000 2.082 410 M HA -0.238 4.239 4.480 -0.004 0.000 0.258 410 M C 1.668 178.070 176.300 0.171 0.000 1.069 410 M CA 1.670 57.020 55.300 0.084 0.000 1.102 410 M CB -0.268 32.427 32.600 0.158 0.000 1.336 410 M HN 0.149 nan 8.290 nan 0.000 0.404 411 D N -0.199 120.306 120.400 0.174 0.000 2.087 411 D HA -0.157 4.481 4.640 -0.004 0.000 0.192 411 D C 1.779 178.093 176.300 0.022 0.000 0.993 411 D CA 1.513 55.648 54.000 0.226 0.000 0.828 411 D CB 0.034 40.977 40.800 0.239 0.000 0.968 411 D HN 0.068 nan 8.370 nan 0.000 0.448 412 V N 0.832 120.727 119.914 -0.032 0.000 2.255 412 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 412 V C 2.535 178.510 176.094 -0.198 0.000 1.051 412 V CA 1.917 64.137 62.300 -0.134 0.000 1.018 412 V CB -1.100 30.674 31.823 -0.081 0.000 0.641 412 V HN 0.345 nan 8.190 nan 0.000 0.445 413 A N -0.489 122.238 122.820 -0.156 0.000 1.884 413 A HA -0.288 4.030 4.320 -0.004 0.000 0.219 413 A C 2.126 179.545 177.584 -0.275 0.000 1.197 413 A CA 2.442 54.341 52.037 -0.230 0.000 0.637 413 A CB -0.917 17.911 19.000 -0.287 0.000 0.827 413 A HN 0.519 nan 8.150 nan 0.000 0.450 414 F N -0.515 119.321 119.950 -0.191 0.000 2.259 414 F HA -0.117 4.408 4.527 -0.004 0.000 0.298 414 F C 2.649 178.174 175.800 -0.458 0.000 1.088 414 F CA 1.218 59.106 58.000 -0.186 0.000 1.358 414 F CB -0.091 38.910 39.000 0.002 0.000 1.040 414 F HN 0.414 nan 8.300 nan 0.000 0.505 415 Q N 0.610 119.872 119.800 -0.898 0.000 2.014 415 Q HA -0.218 4.120 4.340 -0.004 0.000 0.207 415 Q C 2.164 177.842 176.000 -0.536 0.000 0.993 415 Q CA 2.687 57.709 55.803 -1.301 0.000 0.850 415 Q CB -0.389 27.498 28.738 -1.420 0.000 0.916 415 Q HN 0.260 nan 8.270 nan 0.000 0.417 416 V N 1.513 121.215 119.914 -0.353 0.000 2.255 416 V HA -0.304 3.814 4.120 -0.004 0.000 0.247 416 V C 2.474 178.493 176.094 -0.125 0.000 1.051 416 V CA 1.912 64.093 62.300 -0.199 0.000 1.018 416 V CB -0.830 30.897 31.823 -0.160 0.000 0.641 416 V HN 0.502 nan 8.190 nan 0.000 0.445 417 L N -0.023 121.135 121.223 -0.108 0.000 1.990 417 L HA -0.265 4.073 4.340 -0.004 0.000 0.213 417 L C 2.646 179.528 176.870 0.021 0.000 1.072 417 L CA 2.341 57.160 54.840 -0.035 0.000 0.755 417 L CB -0.709 41.342 42.059 -0.015 0.000 0.889 417 L HN 0.404 nan 8.230 nan 0.000 0.432 418 A N -0.433 122.422 122.820 0.057 0.000 1.865 418 A HA -0.312 4.006 4.320 -0.004 0.000 0.217 418 A C 1.966 179.593 177.584 0.071 0.000 1.191 418 A CA 2.070 54.179 52.037 0.121 0.000 0.623 418 A CB -0.673 18.472 19.000 0.242 0.000 0.826 418 A HN 0.622 nan 8.150 nan 0.000 0.444 419 Q N -0.304 119.511 119.800 0.025 0.000 2.291 419 Q HA 0.006 4.344 4.340 -0.004 0.000 0.206 419 Q C 1.865 177.868 176.000 0.006 0.000 0.976 419 Q CA 1.202 57.015 55.803 0.017 0.000 0.875 419 Q CB -0.361 28.373 28.738 -0.006 0.000 0.927 419 Q HN 0.702 nan 8.270 nan 0.000 0.450 420 L N -0.450 120.770 121.223 -0.005 0.000 2.179 420 L HA -0.084 4.253 4.340 -0.004 0.000 0.208 420 L C 2.012 178.886 176.870 0.007 0.000 1.096 420 L CA 0.630 55.468 54.840 -0.005 0.000 0.779 420 L CB -0.268 41.782 42.059 -0.015 0.000 0.922 420 L HN 0.243 nan 8.230 nan 0.000 0.443 421 I N 0.087 120.668 120.570 0.018 0.000 2.127 421 I HA -0.344 3.823 4.170 -0.004 0.000 0.241 421 I C 2.468 178.599 176.117 0.023 0.000 1.075 421 I CA 1.616 62.930 61.300 0.023 0.000 1.334 421 I CB -0.351 37.672 38.000 0.038 0.000 1.040 421 I HN 0.212 nan 8.210 nan 0.000 0.405 422 K N 0.581 121.000 120.400 0.032 0.000 2.097 422 K HA -0.174 4.143 4.320 -0.004 0.000 0.206 422 K C 1.748 178.360 176.600 0.019 0.000 1.049 422 K CA 1.229 57.533 56.287 0.029 0.000 0.933 422 K CB -0.195 32.329 32.500 0.041 0.000 0.717 422 K HN 0.336 nan 8.250 nan 0.000 0.442 423 E N 0.277 120.486 120.200 0.015 0.000 2.526 423 E HA -0.030 4.318 4.350 -0.004 0.000 0.198 423 E C 0.744 177.348 176.600 0.005 0.000 1.091 423 E CA 0.283 56.688 56.400 0.009 0.000 0.880 423 E CB 0.278 29.981 29.700 0.005 0.000 0.873 423 E HN 0.174 nan 8.360 nan 0.000 0.527 424 S N -0.515 115.189 115.700 0.006 0.000 2.554 424 S HA 0.161 4.629 4.470 -0.004 0.000 0.227 424 S C 0.804 175.405 174.600 0.001 0.000 1.050 424 S CA -0.385 57.816 58.200 0.002 0.000 0.927 424 S CB 0.610 63.810 63.200 0.001 0.000 0.859 424 S HN 0.083 nan 8.310 nan 0.000 0.494 425 L N 0.000 121.225 121.223 0.004 0.000 2.949 425 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 425 L CA 0.000 54.841 54.840 0.002 0.000 0.813 425 L CB 0.000 42.062 42.059 0.005 0.000 0.961 425 L HN 0.000 nan 8.230 nan 0.000 0.502