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 3gl1_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEGVFQGAIG IDLGTTYSCV ATYESSVEII ANEQGNRVTP SFVAFTPEER DATA SEQUENCE LIGDAAKNQA ALNPRNTVFD AKRLIGRRFD DESVQKDMKT WPFKVIDVDG DATA SEQUENCE NPVIEVQYLE ETKTFSPQEI SAMVLTKMKE IAEAKIGKKV EKAVITVPAY DATA SEQUENCE FNDAQRQATK DAGAISGLNV LRIINEPTAA AIAYGLGAGK SEKERHVLIF DATA SEQUENCE DLGGGTFDVS LLHIAGGVYT VKSTSGNTHL GGQDFDTNLL EHFKAEFKKK DATA SEQUENCE TGLDISDDAR ALRRLRTAAE RAKRTLSSVT QTTVEVDSLF DGEDFESSLT DATA SEQUENCE RARFEDLNAA LFKSTLEPVE QVLKDAKISK SQIDEVVLVG GSTRIPKVQK DATA SEQUENCE LLSDFFDGKQ LEKSINPDEA VAYGAAVQGA ILT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 E N 0.603 120.808 120.200 0.008 0.000 2.493 3 E HA 0.360 4.710 4.350 0.001 0.000 0.255 3 E C 1.137 177.748 176.600 0.019 0.000 0.999 3 E CA 0.740 57.147 56.400 0.012 0.000 0.934 3 E CB 0.120 29.825 29.700 0.009 0.000 0.940 3 E HN 1.326 nan 8.360 nan 0.000 0.473 4 G N 2.150 110.966 108.800 0.026 0.000 2.155 4 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 4 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 4 G C 0.179 175.108 174.900 0.049 0.000 0.983 4 G CA 0.208 45.328 45.100 0.033 0.000 0.676 4 G HN 0.403 nan 8.290 nan 0.000 0.528 5 V N 0.861 120.808 119.914 0.055 0.000 2.513 5 V HA 0.656 4.776 4.120 0.001 0.000 0.299 5 V C 0.335 176.506 176.094 0.127 0.000 1.035 5 V CA -1.155 61.194 62.300 0.082 0.000 0.889 5 V CB 1.619 33.470 31.823 0.046 0.000 0.988 5 V HN 0.356 nan 8.190 nan 0.000 0.440 6 F N 3.712 123.657 119.950 -0.010 0.000 2.495 6 F HA 0.240 4.767 4.527 0.001 0.000 0.365 6 F C 1.332 177.123 175.800 -0.014 0.000 1.090 6 F CA -0.065 57.928 58.000 -0.012 0.000 1.235 6 F CB 1.095 40.088 39.000 -0.011 0.000 1.119 6 F HN 0.525 nan 8.300 nan 0.000 0.562 7 Q N 4.334 123.812 119.800 -0.536 0.000 2.432 7 Q HA 0.169 4.510 4.340 0.001 0.000 0.205 7 Q C 1.038 176.630 176.000 -0.681 0.000 0.945 7 Q CA 0.595 56.125 55.803 -0.455 0.000 0.924 7 Q CB -0.069 28.503 28.738 -0.277 0.000 1.016 7 Q HN 0.851 nan 8.270 nan 0.000 0.503 8 G N 0.142 108.030 108.800 -1.520 0.000 2.525 8 G HA2 0.538 4.499 3.960 0.001 0.000 0.287 8 G HA3 0.538 4.499 3.960 0.001 0.000 0.287 8 G C -1.028 173.627 174.900 -0.409 0.000 1.350 8 G CA -0.006 44.453 45.100 -1.068 0.000 1.039 8 G HN 0.202 nan 8.290 nan 0.000 0.513 9 A N -0.274 122.529 122.820 -0.028 0.000 2.335 9 A HA 0.602 4.922 4.320 0.001 0.000 0.304 9 A C 0.146 177.875 177.584 0.241 0.000 1.118 9 A CA -0.701 51.409 52.037 0.121 0.000 0.757 9 A CB 0.558 19.578 19.000 0.034 0.000 1.188 9 A HN 1.097 nan 8.150 nan 0.000 0.460 10 I N 0.498 121.220 120.570 0.253 0.000 2.836 10 I HA 0.605 4.775 4.170 0.001 0.000 0.285 10 I C 0.547 176.713 176.117 0.081 0.000 1.174 10 I CA -0.193 61.193 61.300 0.143 0.000 1.405 10 I CB 0.920 38.957 38.000 0.060 0.000 1.385 10 I HN 0.517 nan 8.210 nan 0.000 0.594 11 G N 6.295 115.127 108.800 0.053 0.000 2.335 11 G HA2 0.650 4.610 3.960 0.001 0.000 0.316 11 G HA3 0.650 4.610 3.960 0.001 0.000 0.316 11 G C -0.768 174.144 174.900 0.020 0.000 1.129 11 G CA -0.670 44.451 45.100 0.035 0.000 0.899 11 G HN 0.629 nan 8.290 nan 0.000 0.448 12 I N 2.003 122.583 120.570 0.017 0.000 2.447 12 I HA 0.182 4.352 4.170 0.001 0.000 0.287 12 I C -1.073 175.049 176.117 0.008 0.000 1.023 12 I CA -0.818 60.490 61.300 0.012 0.000 1.083 12 I CB 2.384 40.391 38.000 0.012 0.000 1.245 12 I HN 0.351 nan 8.210 nan 0.000 0.434 13 D N 7.127 127.535 120.400 0.012 0.000 2.411 13 D HA 0.168 4.808 4.640 0.001 0.000 0.225 13 D C -0.729 175.581 176.300 0.018 0.000 1.156 13 D CA -0.364 53.641 54.000 0.009 0.000 0.874 13 D CB 1.072 41.885 40.800 0.022 0.000 1.034 13 D HN 0.258 nan 8.370 nan 0.000 0.502 14 L N 5.024 126.249 121.223 0.003 0.000 2.358 14 L HA 0.525 4.865 4.340 0.001 0.000 0.274 14 L C 0.437 177.316 176.870 0.014 0.000 1.136 14 L CA -0.243 54.605 54.840 0.014 0.000 0.970 14 L CB 0.332 42.398 42.059 0.011 0.000 1.314 14 L HN 0.378 nan 8.230 nan 0.000 0.427 15 G N 1.805 110.631 108.800 0.044 0.000 2.504 15 G HA2 0.335 4.295 3.960 0.001 0.000 0.288 15 G HA3 0.335 4.295 3.960 0.001 0.000 0.288 15 G C 0.616 175.554 174.900 0.064 0.000 1.182 15 G CA 0.104 45.239 45.100 0.058 0.000 0.894 15 G HN 0.551 nan 8.290 nan 0.000 0.521 16 T N 0.034 114.633 114.554 0.074 0.000 2.684 16 T HA -0.176 4.174 4.350 0.001 0.000 0.267 16 T C 2.593 177.334 174.700 0.068 0.000 1.036 16 T CA 2.427 64.577 62.100 0.083 0.000 1.148 16 T CB -0.299 68.634 68.868 0.108 0.000 0.863 16 T HN 0.732 nan 8.240 nan 0.000 0.436 17 T N -2.250 112.353 114.554 0.081 0.000 3.018 17 T HA 0.249 4.599 4.350 0.001 0.000 0.246 17 T C 0.046 174.635 174.700 -0.185 0.000 1.026 17 T CA -0.232 61.867 62.100 -0.001 0.000 1.081 17 T CB 0.002 68.886 68.868 0.026 0.000 0.970 17 T HN 0.283 nan 8.240 nan 0.000 0.475 18 Y N 0.986 121.357 120.300 0.119 0.000 2.477 18 Y HA 0.712 5.263 4.550 0.001 0.000 0.347 18 Y C -0.139 175.794 175.900 0.056 0.000 0.981 18 Y CA -1.052 57.099 58.100 0.086 0.000 1.033 18 Y CB 2.593 41.088 38.460 0.058 0.000 1.245 18 Y HN 0.030 nan 8.280 nan 0.000 0.455 19 S N 1.095 116.931 115.700 0.226 0.000 2.621 19 S HA 0.722 5.192 4.470 0.001 0.000 0.302 19 S C -1.369 173.292 174.600 0.103 0.000 1.093 19 S CA -0.636 57.638 58.200 0.125 0.000 1.017 19 S CB 1.848 65.094 63.200 0.075 0.000 1.077 19 S HN 0.732 nan 8.310 nan 0.000 0.517 20 C N 2.176 121.512 119.300 0.060 0.000 2.782 20 C HA 0.811 5.271 4.460 0.001 0.000 0.328 20 C C -0.904 174.097 174.990 0.018 0.000 1.145 20 C CA -0.287 58.752 59.018 0.035 0.000 1.358 20 C CB 0.568 28.328 27.740 0.032 0.000 1.841 20 C HN 0.734 nan 8.230 nan 0.000 0.477 21 V N 5.290 125.205 119.914 0.002 0.000 2.735 21 V HA 0.971 5.091 4.120 0.001 0.000 0.310 21 V C -0.151 175.925 176.094 -0.029 0.000 1.061 21 V CA 0.449 62.742 62.300 -0.011 0.000 0.913 21 V CB 1.809 33.621 31.823 -0.018 0.000 1.005 21 V HN 1.497 nan 8.190 nan 0.000 0.428 22 A N 3.864 126.664 122.820 -0.034 0.000 2.539 22 A HA 0.987 5.307 4.320 0.001 0.000 0.296 22 A C -0.378 177.177 177.584 -0.050 0.000 1.073 22 A CA -0.033 51.966 52.037 -0.064 0.000 0.700 22 A CB 2.268 21.221 19.000 -0.078 0.000 1.296 22 A HN 1.426 nan 8.150 nan 0.000 0.405 23 T N -2.007 112.507 114.554 -0.066 0.000 2.883 23 T HA 0.611 4.961 4.350 0.001 0.000 0.296 23 T C -1.039 173.701 174.700 0.066 0.000 1.117 23 T CA -0.421 61.687 62.100 0.013 0.000 1.006 23 T CB 1.468 70.290 68.868 -0.077 0.000 1.191 23 T HN 0.942 nan 8.240 nan 0.000 0.508 24 Y N 1.118 121.431 120.300 0.022 0.000 2.748 24 Y HA 0.336 4.886 4.550 0.000 0.000 0.359 24 Y C 0.724 176.656 175.900 0.053 0.000 1.030 24 Y CA -0.878 57.212 58.100 -0.017 0.000 1.169 24 Y CB 0.505 38.938 38.460 -0.045 0.000 1.127 24 Y HN 0.851 nan 8.280 nan 0.000 0.644 25 E N 0.498 120.882 120.200 0.306 0.000 2.408 25 E HA -0.131 4.220 4.350 0.001 0.000 0.289 25 E C 1.646 178.371 176.600 0.209 0.000 0.770 25 E CA 1.090 57.620 56.400 0.216 0.000 1.717 25 E CB -0.069 29.728 29.700 0.161 0.000 1.271 25 E HN 0.547 nan 8.360 nan 0.000 0.567 26 S N -0.304 115.491 115.700 0.158 0.000 2.496 26 S HA 0.019 4.489 4.470 0.001 0.000 0.224 26 S C 0.728 175.461 174.600 0.222 0.000 0.996 26 S CA 0.310 58.604 58.200 0.155 0.000 0.927 26 S CB -0.126 63.123 63.200 0.081 0.000 0.774 26 S HN 0.310 nan 8.310 nan 0.000 0.524 27 S N -0.471 115.326 115.700 0.161 0.000 2.688 27 S HA 0.654 5.124 4.470 0.001 0.000 0.275 27 S C -0.998 173.426 174.600 -0.294 0.000 1.175 27 S CA -0.919 57.238 58.200 -0.072 0.000 0.818 27 S CB 1.188 64.330 63.200 -0.096 0.000 1.157 27 S HN 0.090 nan 8.310 nan 0.000 0.482 28 V N 2.182 121.688 119.914 -0.680 0.000 2.432 28 V HA 0.481 4.601 4.120 0.001 0.000 0.271 28 V C -0.387 175.418 176.094 -0.482 0.000 1.046 28 V CA 0.010 61.865 62.300 -0.742 0.000 0.945 28 V CB 0.633 31.636 31.823 -1.365 0.000 0.992 28 V HN 0.771 nan 8.190 nan 0.000 0.471 29 E N 4.416 124.433 120.200 -0.305 0.000 2.234 29 E HA 0.478 4.829 4.350 0.001 0.000 0.266 29 E C -0.931 175.573 176.600 -0.160 0.000 0.877 29 E CA -0.795 55.488 56.400 -0.194 0.000 0.758 29 E CB 2.700 32.326 29.700 -0.123 0.000 1.170 29 E HN 0.331 nan 8.360 nan 0.000 0.415 30 I N 3.094 123.596 120.570 -0.114 0.000 2.428 30 I HA 0.294 4.464 4.170 0.001 0.000 0.289 30 I C 0.697 176.775 176.117 -0.064 0.000 1.019 30 I CA -0.495 60.762 61.300 -0.072 0.000 1.351 30 I CB 0.205 38.184 38.000 -0.034 0.000 1.412 30 I HN 0.411 nan 8.210 nan 0.000 0.513 31 I N 4.808 125.342 120.570 -0.059 0.000 2.336 31 I HA 0.413 4.583 4.170 0.001 0.000 0.292 31 I C 0.563 176.654 176.117 -0.044 0.000 0.991 31 I CA -0.571 60.694 61.300 -0.059 0.000 1.227 31 I CB 1.573 39.530 38.000 -0.072 0.000 1.366 31 I HN 0.640 nan 8.210 nan 0.000 0.466 32 A N 5.496 128.291 122.820 -0.042 0.000 2.340 32 A HA 0.438 4.758 4.320 0.001 0.000 0.268 32 A C -0.016 177.548 177.584 -0.033 0.000 1.100 32 A CA -0.587 51.430 52.037 -0.034 0.000 0.803 32 A CB 0.306 19.286 19.000 -0.033 0.000 1.043 32 A HN 0.836 nan 8.150 nan 0.000 0.488 33 N N 0.686 119.371 118.700 -0.026 0.000 2.418 33 N HA 0.087 4.827 4.740 0.001 0.000 0.283 33 N C 0.906 176.400 175.510 -0.026 0.000 1.267 33 N CA 0.087 53.122 53.050 -0.025 0.000 0.975 33 N CB 0.148 38.624 38.487 -0.018 0.000 1.167 33 N HN 0.637 nan 8.380 nan 0.000 0.581 34 E N -0.676 119.508 120.200 -0.026 0.000 2.204 34 E HA -0.259 4.091 4.350 0.001 0.000 0.195 34 E C 0.623 177.209 176.600 -0.024 0.000 0.990 34 E CA 1.420 57.805 56.400 -0.025 0.000 0.821 34 E CB -0.574 29.111 29.700 -0.025 0.000 0.750 34 E HN 0.769 nan 8.360 nan 0.000 0.477 35 Q N 0.161 119.947 119.800 -0.024 0.000 2.365 35 Q HA 0.186 4.527 4.340 0.001 0.000 0.203 35 Q C 0.471 176.457 176.000 -0.023 0.000 0.929 35 Q CA 0.354 56.143 55.803 -0.023 0.000 0.948 35 Q CB 0.371 29.094 28.738 -0.025 0.000 1.043 35 Q HN 0.552 nan 8.270 nan 0.000 0.505 36 G N 1.702 110.487 108.800 -0.024 0.000 2.147 36 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 36 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 36 G C -0.321 174.563 174.900 -0.026 0.000 1.005 36 G CA -0.185 44.900 45.100 -0.025 0.000 0.713 36 G HN 0.262 nan 8.290 nan 0.000 0.515 37 N N -0.371 118.314 118.700 -0.024 0.000 2.430 37 N HA 0.439 5.179 4.740 0.001 0.000 0.292 37 N C 1.191 176.686 175.510 -0.026 0.000 1.051 37 N CA -0.597 52.437 53.050 -0.027 0.000 0.917 37 N CB 1.157 39.632 38.487 -0.019 0.000 1.164 37 N HN 0.273 nan 8.380 nan 0.000 0.484 38 R N -0.012 120.467 120.500 -0.035 0.000 2.299 38 R HA 0.078 4.419 4.340 0.001 0.000 0.197 38 R C 0.594 176.878 176.300 -0.026 0.000 0.971 38 R CA 0.277 56.358 56.100 -0.032 0.000 1.030 38 R CB 0.209 30.488 30.300 -0.035 0.000 0.932 38 R HN 0.487 nan 8.270 nan 0.000 0.477 39 V N -3.322 116.573 119.914 -0.032 0.000 3.001 39 V HA 0.644 4.764 4.120 0.001 0.000 0.314 39 V C -0.558 175.590 176.094 0.090 0.000 1.099 39 V CA -0.686 61.619 62.300 0.009 0.000 0.989 39 V CB 2.422 34.199 31.823 -0.078 0.000 1.040 39 V HN -0.189 nan 8.190 nan 0.000 0.434 40 T N 3.665 118.334 114.554 0.192 0.000 2.928 40 T HA 0.560 4.910 4.350 0.001 0.000 0.296 40 T C -2.970 171.861 174.700 0.220 0.000 1.000 40 T CA -1.014 61.185 62.100 0.164 0.000 0.989 40 T CB 1.958 70.869 68.868 0.071 0.000 1.005 40 T HN 0.705 nan 8.240 nan 0.000 0.442 41 P HA 0.142 nan 4.420 nan 0.000 0.265 41 P C -0.302 177.073 177.300 0.126 0.000 1.193 41 P CA -0.141 62.914 63.100 -0.074 0.000 0.765 41 P CB 0.343 31.831 31.700 -0.354 0.000 0.823 42 S N 3.210 119.014 115.700 0.175 0.000 4.183 42 S HA 0.287 4.758 4.470 0.001 0.000 0.195 42 S C -0.375 174.286 174.600 0.103 0.000 1.421 42 S CA 0.037 58.299 58.200 0.103 0.000 0.920 42 S CB -1.311 61.906 63.200 0.028 0.000 1.525 42 S HN 0.315 nan 8.310 nan 0.000 0.447 43 F N 0.486 120.361 119.950 -0.124 0.000 2.540 43 F HA 0.528 5.055 4.527 0.001 0.000 0.317 43 F C -0.229 175.456 175.800 -0.191 0.000 1.104 43 F CA -1.019 56.907 58.000 -0.123 0.000 0.913 43 F CB 1.850 40.779 39.000 -0.117 0.000 1.170 43 F HN -0.075 nan 8.300 nan 0.000 0.450 44 V N 2.990 122.834 119.914 -0.117 0.000 2.483 44 V HA 0.743 4.863 4.120 0.001 0.000 0.297 44 V C -0.457 175.378 176.094 -0.433 0.000 1.027 44 V CA -0.775 61.312 62.300 -0.356 0.000 0.855 44 V CB 1.420 32.934 31.823 -0.515 0.000 0.995 44 V HN 0.835 nan 8.190 nan 0.000 0.424 45 A N 4.865 127.412 122.820 -0.456 0.000 2.324 45 A HA 0.947 5.268 4.320 0.001 0.000 0.330 45 A C -1.115 176.090 177.584 -0.631 0.000 1.165 45 A CA -0.345 51.480 52.037 -0.352 0.000 0.813 45 A CB 0.743 19.679 19.000 -0.107 0.000 1.197 45 A HN 0.629 nan 8.150 nan 0.000 0.484 46 F N 1.028 120.922 119.950 -0.094 0.000 2.482 46 F HA 0.624 5.152 4.527 0.001 0.000 0.331 46 F C 0.937 176.806 175.800 0.115 0.000 1.115 46 F CA -0.133 57.825 58.000 -0.071 0.000 0.955 46 F CB 2.589 41.518 39.000 -0.118 0.000 1.136 46 F HN 0.687 nan 8.300 nan 0.000 0.452 47 T N -0.644 114.128 114.554 0.362 0.000 2.888 47 T HA 0.466 4.817 4.350 0.001 0.000 0.288 47 T C -2.427 172.429 174.700 0.260 0.000 1.063 47 T CA -2.405 59.847 62.100 0.252 0.000 1.010 47 T CB 2.075 71.034 68.868 0.152 0.000 1.214 47 T HN 0.174 nan 8.240 nan 0.000 0.533 48 P HA 0.029 nan 4.420 nan 0.000 0.223 48 P C 0.900 178.239 177.300 0.065 0.000 1.144 48 P CA 0.967 64.124 63.100 0.095 0.000 0.783 48 P CB 0.187 31.927 31.700 0.067 0.000 0.771 49 E N -0.986 119.271 120.200 0.095 0.000 2.421 49 E HA 0.096 4.447 4.350 0.001 0.000 0.209 49 E C 0.855 177.521 176.600 0.111 0.000 0.871 49 E CA 0.496 56.938 56.400 0.069 0.000 1.064 49 E CB 0.948 30.683 29.700 0.058 0.000 1.075 49 E HN 0.490 nan 8.360 nan 0.000 0.513 50 E N -0.134 120.191 120.200 0.208 0.000 2.442 50 E HA 0.429 4.780 4.350 0.001 0.000 0.278 50 E C -0.915 175.864 176.600 0.298 0.000 1.082 50 E CA -0.869 55.679 56.400 0.248 0.000 0.861 50 E CB 1.771 31.538 29.700 0.111 0.000 1.462 50 E HN -0.133 nan 8.360 nan 0.000 0.458 51 R N 1.017 121.590 120.500 0.122 0.000 2.562 51 R HA 0.598 4.938 4.340 0.001 0.000 0.298 51 R C -1.251 174.934 176.300 -0.193 0.000 0.961 51 R CA -0.602 55.379 56.100 -0.200 0.000 0.881 51 R CB 1.122 31.206 30.300 -0.361 0.000 1.159 51 R HN 0.537 nan 8.270 nan 0.000 0.450 52 L N 5.360 126.421 121.223 -0.271 0.000 2.362 52 L HA 0.607 4.947 4.340 0.001 0.000 0.271 52 L C -0.604 176.128 176.870 -0.231 0.000 1.002 52 L CA -0.912 53.818 54.840 -0.184 0.000 0.818 52 L CB 2.173 44.158 42.059 -0.124 0.000 1.298 52 L HN 0.544 nan 8.230 nan 0.000 0.420 53 I N 1.405 121.880 120.570 -0.159 0.000 2.533 53 I HA 0.709 4.879 4.170 0.001 0.000 0.290 53 I C 0.624 176.693 176.117 -0.080 0.000 1.056 53 I CA -0.324 60.893 61.300 -0.138 0.000 1.057 53 I CB 1.807 39.724 38.000 -0.139 0.000 1.240 53 I HN 0.839 nan 8.210 nan 0.000 0.423 54 G N 4.857 113.630 108.800 -0.045 0.000 2.554 54 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 54 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 54 G C 0.410 175.258 174.900 -0.086 0.000 1.172 54 G CA 0.291 45.370 45.100 -0.034 0.000 0.950 54 G HN 0.533 nan 8.290 nan 0.000 0.557 55 D N 0.963 121.318 120.400 -0.076 0.000 2.097 55 D HA 0.031 4.671 4.640 0.001 0.000 0.195 55 D C 2.839 179.066 176.300 -0.122 0.000 0.989 55 D CA 2.194 56.132 54.000 -0.103 0.000 0.827 55 D CB -0.655 40.110 40.800 -0.058 0.000 0.966 55 D HN 0.783 nan 8.370 nan 0.000 0.456 56 A N 1.072 123.840 122.820 -0.088 0.000 1.972 56 A HA -0.051 4.270 4.320 0.001 0.000 0.219 56 A C 2.296 179.828 177.584 -0.087 0.000 1.169 56 A CA 2.053 54.044 52.037 -0.076 0.000 0.635 56 A CB -0.468 18.498 19.000 -0.058 0.000 0.810 56 A HN 0.248 nan 8.150 nan 0.000 0.446 57 A N -0.238 122.525 122.820 -0.096 0.000 1.897 57 A HA -0.104 4.217 4.320 0.001 0.000 0.215 57 A C 2.130 179.665 177.584 -0.081 0.000 1.181 57 A CA 1.809 53.812 52.037 -0.058 0.000 0.620 57 A CB -0.400 18.587 19.000 -0.021 0.000 0.821 57 A HN 0.526 nan 8.150 nan 0.000 0.443 58 K N -0.282 119.931 120.400 -0.312 0.000 2.097 58 K HA -0.157 4.163 4.320 0.001 0.000 0.205 58 K C 1.436 177.853 176.600 -0.306 0.000 1.050 58 K CA 1.445 57.350 56.287 -0.637 0.000 0.938 58 K CB -0.187 31.645 32.500 -1.112 0.000 0.718 58 K HN 0.397 nan 8.250 nan 0.000 0.442 59 N N 1.352 119.931 118.700 -0.202 0.000 2.289 59 N HA -0.173 4.567 4.740 0.001 0.000 0.184 59 N C 1.302 176.774 175.510 -0.064 0.000 1.016 59 N CA 1.292 54.270 53.050 -0.119 0.000 0.872 59 N CB -0.067 38.367 38.487 -0.088 0.000 0.973 59 N HN 0.477 nan 8.380 nan 0.000 0.433 60 Q N -0.768 119.007 119.800 -0.042 0.000 2.247 60 Q HA 0.488 4.828 4.340 0.001 0.000 0.204 60 Q C 1.373 177.396 176.000 0.038 0.000 0.872 60 Q CA 0.227 56.031 55.803 0.002 0.000 0.951 60 Q CB 0.052 28.796 28.738 0.010 0.000 1.099 60 Q HN 0.118 nan 8.270 nan 0.000 0.501 61 A N 1.487 124.332 122.820 0.042 0.000 1.883 61 A HA -0.062 4.259 4.320 0.001 0.000 0.217 61 A C 2.383 180.035 177.584 0.114 0.000 1.186 61 A CA 1.963 54.072 52.037 0.120 0.000 0.624 61 A CB -1.131 17.959 19.000 0.149 0.000 0.822 61 A HN 0.601 nan 8.150 nan 0.000 0.444 62 A N -0.518 122.343 122.820 0.069 0.000 1.972 62 A HA -0.017 4.303 4.320 0.001 0.000 0.219 62 A C 2.047 179.673 177.584 0.070 0.000 1.169 62 A CA 1.515 53.592 52.037 0.067 0.000 0.635 62 A CB -0.551 18.471 19.000 0.038 0.000 0.810 62 A HN 0.491 nan 8.150 nan 0.000 0.446 63 L N -1.219 120.042 121.223 0.062 0.000 2.478 63 L HA 0.052 4.393 4.340 0.001 0.000 0.223 63 L C 0.996 177.913 176.870 0.080 0.000 1.140 63 L CA 0.685 55.562 54.840 0.062 0.000 0.842 63 L CB -0.112 41.975 42.059 0.048 0.000 0.953 63 L HN 0.424 nan 8.230 nan 0.000 0.452 64 N N -0.858 117.903 118.700 0.101 0.000 2.636 64 N HA 0.109 4.850 4.740 0.001 0.000 0.287 64 N C -1.975 173.632 175.510 0.162 0.000 1.817 64 N CA -1.161 51.962 53.050 0.121 0.000 0.842 64 N CB 0.587 39.142 38.487 0.112 0.000 1.353 64 N HN -0.174 nan 8.380 nan 0.000 0.500 65 P HA -0.072 nan 4.420 nan 0.000 0.217 65 P C 1.056 178.510 177.300 0.257 0.000 1.151 65 P CA 0.838 64.073 63.100 0.225 0.000 0.828 65 P CB 0.432 32.247 31.700 0.191 0.000 0.788 66 R N -0.083 120.540 120.500 0.205 0.000 2.148 66 R HA 0.023 4.363 4.340 0.001 0.000 0.227 66 R C 0.977 177.422 176.300 0.242 0.000 1.103 66 R CA 0.885 57.112 56.100 0.212 0.000 0.983 66 R CB -0.712 29.681 30.300 0.154 0.000 0.874 66 R HN 0.347 nan 8.270 nan 0.000 0.451 67 N N 0.243 119.078 118.700 0.225 0.000 2.235 67 N HA 0.047 4.787 4.740 0.001 0.000 0.231 67 N C -0.582 175.080 175.510 0.254 0.000 1.177 67 N CA 0.122 53.318 53.050 0.243 0.000 0.874 67 N CB 1.428 40.061 38.487 0.244 0.000 1.097 67 N HN -0.062 nan 8.380 nan 0.000 0.518 68 T N 1.351 116.033 114.554 0.215 0.000 2.770 68 T HA 0.364 4.715 4.350 0.001 0.000 0.297 68 T C 0.242 174.980 174.700 0.063 0.000 0.997 68 T CA -0.326 61.878 62.100 0.173 0.000 0.949 68 T CB 1.891 70.913 68.868 0.257 0.000 0.941 68 T HN -0.245 nan 8.240 nan 0.000 0.457 69 V N 5.914 125.697 119.914 -0.218 0.000 2.472 69 V HA 0.784 4.904 4.120 0.001 0.000 0.290 69 V C -0.309 175.408 176.094 -0.629 0.000 1.037 69 V CA -0.726 61.087 62.300 -0.812 0.000 0.908 69 V CB 0.416 31.816 31.823 -0.705 0.000 0.985 69 V HN 0.870 nan 8.190 nan 0.000 0.454 70 F N 0.412 119.827 119.950 -0.892 0.000 2.789 70 F HA 0.677 5.204 4.527 0.001 0.000 0.319 70 F C 0.057 175.492 175.800 -0.609 0.000 1.168 70 F CA -1.299 56.167 58.000 -0.890 0.000 0.934 70 F CB 0.935 39.068 39.000 -1.444 0.000 1.375 70 F HN 0.392 nan 8.300 nan 0.000 0.480 71 D N -0.041 120.242 120.400 -0.196 0.000 2.882 71 D HA -0.225 4.415 4.640 0.001 0.000 0.229 71 D C 1.420 177.598 176.300 -0.204 0.000 1.167 71 D CA 1.100 55.046 54.000 -0.090 0.000 0.759 71 D CB -1.143 39.722 40.800 0.108 0.000 1.088 71 D HN 0.927 nan 8.370 nan 0.000 0.425 72 A N 0.017 122.675 122.820 -0.269 0.000 2.076 72 A HA -0.230 4.090 4.320 0.001 0.000 0.220 72 A C 2.066 179.637 177.584 -0.022 0.000 1.160 72 A CA 1.963 53.889 52.037 -0.186 0.000 0.653 72 A CB -0.282 18.608 19.000 -0.184 0.000 0.801 72 A HN 0.346 nan 8.150 nan 0.000 0.455 73 K N -0.351 120.075 120.400 0.042 0.000 2.283 73 K HA -0.058 4.262 4.320 0.001 0.000 0.202 73 K C 1.865 178.589 176.600 0.207 0.000 1.048 73 K CA 0.919 57.298 56.287 0.153 0.000 0.948 73 K CB -0.103 32.500 32.500 0.172 0.000 0.742 73 K HN 0.464 nan 8.250 nan 0.000 0.458 74 R N -0.196 120.422 120.500 0.198 0.000 2.275 74 R HA 0.081 4.421 4.340 0.001 0.000 0.199 74 R C 1.563 178.002 176.300 0.232 0.000 0.989 74 R CA 0.410 56.669 56.100 0.265 0.000 1.016 74 R CB 0.217 30.758 30.300 0.401 0.000 0.918 74 R HN 0.209 nan 8.270 nan 0.000 0.473 75 L N -0.272 121.048 121.223 0.161 0.000 2.537 75 L HA 0.243 4.584 4.340 0.001 0.000 0.224 75 L C 0.919 177.817 176.870 0.045 0.000 1.065 75 L CA -0.276 54.637 54.840 0.123 0.000 0.860 75 L CB 0.360 42.484 42.059 0.109 0.000 1.086 75 L HN 0.100 nan 8.230 nan 0.000 0.482 76 I N 1.072 121.653 120.570 0.019 0.000 2.683 76 I HA 0.076 4.247 4.170 0.001 0.000 0.286 76 I C 1.337 177.392 176.117 -0.103 0.000 1.175 76 I CA 1.005 62.293 61.300 -0.020 0.000 1.429 76 I CB 0.687 38.695 38.000 0.013 0.000 1.371 76 I HN 0.383 nan 8.210 nan 0.000 0.569 77 G N 5.960 114.716 108.800 -0.073 0.000 2.166 77 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 77 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 77 G C 0.403 175.256 174.900 -0.078 0.000 0.986 77 G CA 0.226 45.270 45.100 -0.095 0.000 0.683 77 G HN 0.662 nan 8.290 nan 0.000 0.527 78 R N -0.924 119.553 120.500 -0.038 0.000 2.797 78 R HA 0.739 5.079 4.340 0.001 0.000 0.251 78 R C 0.125 176.445 176.300 0.033 0.000 1.107 78 R CA -1.022 55.073 56.100 -0.008 0.000 1.084 78 R CB 0.804 31.107 30.300 0.005 0.000 1.205 78 R HN 0.052 nan 8.270 nan 0.000 0.515 79 R N 0.590 121.115 120.500 0.041 0.000 2.604 79 R HA 0.168 4.508 4.340 0.001 0.000 0.287 79 R C 0.839 177.206 176.300 0.112 0.000 0.970 79 R CA -0.539 55.608 56.100 0.080 0.000 0.946 79 R CB 0.730 31.065 30.300 0.059 0.000 1.127 79 R HN 0.575 nan 8.270 nan 0.000 0.473 80 F N 1.904 121.866 119.950 0.020 0.000 2.091 80 F HA -0.222 4.305 4.527 0.001 0.000 0.299 80 F C 1.169 176.979 175.800 0.017 0.000 1.103 80 F CA 1.934 59.950 58.000 0.026 0.000 1.228 80 F CB 0.228 39.241 39.000 0.021 0.000 0.984 80 F HN 0.486 nan 8.300 nan 0.000 0.477 81 D N 0.395 120.836 120.400 0.068 0.000 2.336 81 D HA -0.039 4.601 4.640 0.001 0.000 0.229 81 D C -0.011 176.245 176.300 -0.074 0.000 1.061 81 D CA 0.345 54.319 54.000 -0.043 0.000 0.875 81 D CB -0.576 40.267 40.800 0.072 0.000 0.904 81 D HN 0.314 nan 8.370 nan 0.000 0.525 82 D N 0.974 121.335 120.400 -0.065 0.000 2.419 82 D HA -0.051 4.589 4.640 0.001 0.000 0.236 82 D C 1.348 177.592 176.300 -0.094 0.000 1.165 82 D CA 0.207 54.172 54.000 -0.057 0.000 0.882 82 D CB 1.233 42.014 40.800 -0.032 0.000 1.201 82 D HN 0.041 nan 8.370 nan 0.000 0.443 83 E N 0.404 120.563 120.200 -0.069 0.000 2.076 83 E HA -0.155 4.195 4.350 0.001 0.000 0.190 83 E C 1.789 178.335 176.600 -0.089 0.000 0.979 83 E CA 0.859 57.211 56.400 -0.081 0.000 0.807 83 E CB 0.175 29.840 29.700 -0.057 0.000 0.761 83 E HN 0.489 nan 8.360 nan 0.000 0.454 84 S N -0.035 115.631 115.700 -0.057 0.000 2.383 84 S HA -0.145 4.325 4.470 0.001 0.000 0.229 84 S C 2.099 176.647 174.600 -0.086 0.000 1.030 84 S CA 1.326 59.502 58.200 -0.040 0.000 1.002 84 S CB -0.633 62.579 63.200 0.020 0.000 0.829 84 S HN 0.100 nan 8.310 nan 0.000 0.467 85 V N 1.989 121.849 119.914 -0.090 0.000 2.244 85 V HA -0.148 3.972 4.120 0.001 0.000 0.244 85 V C 3.095 179.040 176.094 -0.248 0.000 1.042 85 V CA 1.901 64.130 62.300 -0.118 0.000 1.006 85 V CB -0.942 30.823 31.823 -0.096 0.000 0.641 85 V HN 0.413 nan 8.190 nan 0.000 0.446 86 Q N 0.114 119.741 119.800 -0.288 0.000 2.133 86 Q HA -0.280 4.061 4.340 0.001 0.000 0.208 86 Q C 2.243 178.077 176.000 -0.276 0.000 0.991 86 Q CA 2.204 57.814 55.803 -0.322 0.000 0.867 86 Q CB -0.482 28.094 28.738 -0.270 0.000 0.911 86 Q HN 0.694 nan 8.270 nan 0.000 0.417 87 K N 0.384 120.636 120.400 -0.247 0.000 2.001 87 K HA -0.147 4.174 4.320 0.001 0.000 0.208 87 K C 1.500 177.872 176.600 -0.381 0.000 1.048 87 K CA 1.472 57.604 56.287 -0.259 0.000 0.932 87 K CB 0.035 32.410 32.500 -0.208 0.000 0.715 87 K HN 0.018 nan 8.250 nan 0.000 0.437 88 D N 0.715 120.838 120.400 -0.462 0.000 2.149 88 D HA -0.189 4.451 4.640 0.001 0.000 0.198 88 D C 1.907 177.388 176.300 -1.364 0.000 0.990 88 D CA 1.385 54.862 54.000 -0.871 0.000 0.839 88 D CB -0.095 40.195 40.800 -0.851 0.000 0.948 88 D HN 0.351 nan 8.370 nan 0.000 0.460 89 M N 0.281 119.359 119.600 -0.871 0.000 2.279 89 M HA -0.126 4.354 4.480 0.001 0.000 0.264 89 M C 1.818 177.880 176.300 -0.398 0.000 1.062 89 M CA 1.178 56.164 55.300 -0.524 0.000 1.099 89 M CB -0.039 32.447 32.600 -0.189 0.000 1.394 89 M HN -0.085 nan 8.290 nan 0.000 0.426 90 K N -0.464 119.712 120.400 -0.374 0.000 2.439 90 K HA -0.053 4.268 4.320 0.001 0.000 0.197 90 K C 1.707 178.158 176.600 -0.248 0.000 1.041 90 K CA 1.599 57.739 56.287 -0.244 0.000 0.970 90 K CB -0.338 32.043 32.500 -0.199 0.000 0.773 90 K HN 0.456 nan 8.250 nan 0.000 0.479 91 T N -2.397 111.916 114.554 -0.402 0.000 3.069 91 T HA 0.069 4.419 4.350 0.001 0.000 0.252 91 T C 0.018 174.613 174.700 -0.175 0.000 1.053 91 T CA -0.633 61.289 62.100 -0.297 0.000 0.964 91 T CB 0.073 68.731 68.868 -0.349 0.000 1.005 91 T HN 0.029 nan 8.240 nan 0.000 0.532 92 W N 2.271 123.429 121.300 -0.238 0.000 2.573 92 W HA 0.456 5.117 4.660 0.001 0.000 0.326 92 W C -2.139 174.133 176.519 -0.411 0.000 1.049 92 W CA -2.858 54.204 57.345 -0.472 0.000 1.220 92 W CB 1.457 30.212 29.460 -1.174 0.000 1.373 92 W HN -0.032 nan 8.180 nan 0.000 0.507 93 P HA -0.003 nan 4.420 nan 0.000 0.245 93 P C 0.004 177.340 177.300 0.059 0.000 1.206 93 P CA 0.482 63.624 63.100 0.070 0.000 0.781 93 P CB 0.094 31.917 31.700 0.205 0.000 0.994 94 F N -0.445 119.569 119.950 0.106 0.000 2.399 94 F HA 0.580 5.107 4.527 0.001 0.000 0.328 94 F C 0.372 176.217 175.800 0.074 0.000 1.084 94 F CA -1.966 56.063 58.000 0.049 0.000 1.053 94 F CB 0.555 39.528 39.000 -0.046 0.000 1.209 94 F HN -0.441 nan 8.300 nan 0.000 0.502 95 K N 1.854 122.404 120.400 0.251 0.000 2.322 95 K HA 0.527 4.847 4.320 0.001 0.000 0.283 95 K C -1.200 175.549 176.600 0.249 0.000 1.042 95 K CA -0.535 55.859 56.287 0.179 0.000 0.958 95 K CB 1.496 34.073 32.500 0.129 0.000 0.984 95 K HN 0.570 nan 8.250 nan 0.000 0.473 96 V N 5.784 125.837 119.914 0.232 0.000 2.483 96 V HA 0.401 4.522 4.120 0.001 0.000 0.297 96 V C -0.057 176.210 176.094 0.289 0.000 1.027 96 V CA -0.830 61.643 62.300 0.289 0.000 0.855 96 V CB 1.142 33.193 31.823 0.381 0.000 0.995 96 V HN 0.651 nan 8.190 nan 0.000 0.424 97 I N 0.127 120.796 120.570 0.165 0.000 3.023 97 I HA 0.726 4.897 4.170 0.001 0.000 0.312 97 I C -0.743 175.194 176.117 -0.300 0.000 1.056 97 I CA -0.736 60.545 61.300 -0.032 0.000 1.033 97 I CB 2.137 40.089 38.000 -0.080 0.000 1.233 97 I HN 0.437 nan 8.210 nan 0.000 0.462 98 D N 2.836 122.740 120.400 -0.827 0.000 2.317 98 D HA 0.430 5.070 4.640 0.001 0.000 0.234 98 D C -1.203 174.851 176.300 -0.411 0.000 1.112 98 D CA -0.178 53.219 54.000 -1.004 0.000 0.840 98 D CB 1.694 41.539 40.800 -1.591 0.000 1.078 98 D HN 0.390 nan 8.370 nan 0.000 0.486 99 V N 4.355 124.135 119.914 -0.223 0.000 2.407 99 V HA 0.172 4.293 4.120 0.001 0.000 0.291 99 V C 0.378 176.424 176.094 -0.081 0.000 1.018 99 V CA -0.776 61.446 62.300 -0.131 0.000 0.842 99 V CB 1.467 33.236 31.823 -0.090 0.000 0.996 99 V HN 0.674 nan 8.190 nan 0.000 0.426 100 D N 4.144 124.500 120.400 -0.073 0.000 2.882 100 D HA -0.209 4.432 4.640 0.001 0.000 0.229 100 D C 1.329 177.618 176.300 -0.018 0.000 1.167 100 D CA 2.298 56.274 54.000 -0.040 0.000 0.759 100 D CB -1.039 39.745 40.800 -0.027 0.000 1.088 100 D HN 1.511 nan 8.370 nan 0.000 0.425 101 G N -1.274 107.511 108.800 -0.025 0.000 2.176 101 G HA2 -0.347 3.613 3.960 0.001 0.000 0.253 101 G HA3 -0.347 3.613 3.960 0.001 0.000 0.253 101 G C 0.201 175.163 174.900 0.104 0.000 0.979 101 G CA 0.286 45.413 45.100 0.046 0.000 0.641 101 G HN 0.623 nan 8.290 nan 0.000 0.530 102 N N 1.831 120.568 118.700 0.062 0.000 2.456 102 N HA 0.585 5.326 4.740 0.001 0.000 0.296 102 N C -2.609 172.993 175.510 0.152 0.000 1.102 102 N CA -1.558 51.554 53.050 0.102 0.000 0.924 102 N CB 2.063 40.582 38.487 0.053 0.000 1.186 102 N HN 0.076 nan 8.380 nan 0.000 0.492 103 P HA 0.137 nan 4.420 nan 0.000 0.280 103 P C -1.020 176.374 177.300 0.157 0.000 1.244 103 P CA -0.072 63.209 63.100 0.302 0.000 0.784 103 P CB 1.074 32.949 31.700 0.292 0.000 0.913 104 V N 4.603 124.597 119.914 0.134 0.000 2.841 104 V HA 0.341 4.461 4.120 0.001 0.000 0.310 104 V C 0.231 176.376 176.094 0.084 0.000 1.090 104 V CA -0.683 61.656 62.300 0.064 0.000 0.930 104 V CB 2.216 34.036 31.823 -0.005 0.000 1.014 104 V HN 0.363 nan 8.190 nan 0.000 0.425 105 I N 3.143 123.753 120.570 0.067 0.000 2.385 105 I HA 0.445 4.615 4.170 0.001 0.000 0.294 105 I C 0.137 176.271 176.117 0.029 0.000 0.988 105 I CA 0.179 61.528 61.300 0.082 0.000 1.265 105 I CB 1.355 39.358 38.000 0.006 0.000 1.388 105 I HN 0.680 nan 8.210 nan 0.000 0.480 106 E N 6.245 126.472 120.200 0.045 0.000 2.210 106 E HA 0.719 5.070 4.350 0.001 0.000 0.266 106 E C -1.496 175.108 176.600 0.007 0.000 0.883 106 E CA -0.684 55.703 56.400 -0.020 0.000 0.761 106 E CB 1.761 31.456 29.700 -0.008 0.000 1.156 106 E HN 0.454 nan 8.360 nan 0.000 0.412 107 V N 0.551 120.433 119.914 -0.053 0.000 3.188 107 V HA 0.505 4.625 4.120 0.001 0.000 0.305 107 V C -1.181 174.910 176.094 -0.005 0.000 1.232 107 V CA -1.177 61.112 62.300 -0.017 0.000 1.043 107 V CB 1.944 33.709 31.823 -0.098 0.000 1.068 107 V HN 0.565 nan 8.190 nan 0.000 0.439 108 Q N 1.694 121.534 119.800 0.067 0.000 2.256 108 Q HA 0.539 4.879 4.340 0.001 0.000 0.254 108 Q C -1.582 174.551 176.000 0.222 0.000 0.916 108 Q CA -0.113 55.752 55.803 0.105 0.000 0.932 108 Q CB 1.744 30.543 28.738 0.101 0.000 1.207 108 Q HN 0.890 nan 8.270 nan 0.000 0.426 109 Y N 2.625 122.953 120.300 0.047 0.000 2.362 109 Y HA 0.193 4.743 4.550 0.001 0.000 0.326 109 Y C -0.167 175.789 175.900 0.094 0.000 1.083 109 Y CA -1.254 56.919 58.100 0.122 0.000 1.073 109 Y CB 0.584 39.118 38.460 0.123 0.000 1.211 109 Y HN 0.660 nan 8.280 nan 0.000 0.433 110 L N 6.634 127.794 121.223 -0.105 0.000 3.678 110 L HA -0.357 3.984 4.340 0.001 0.000 0.425 110 L C 0.446 177.265 176.870 -0.084 0.000 1.240 110 L CA 1.267 55.991 54.840 -0.192 0.000 0.876 110 L CB -1.511 40.287 42.059 -0.435 0.000 1.766 110 L HN 0.871 nan 8.230 nan 0.000 0.917 111 E N -2.568 117.630 120.200 -0.004 0.000 2.971 111 E HA -0.221 4.130 4.350 0.001 0.000 0.278 111 E C 0.192 176.790 176.600 -0.005 0.000 1.009 111 E CA 1.379 57.784 56.400 0.007 0.000 0.862 111 E CB -0.913 28.787 29.700 -0.000 0.000 1.436 111 E HN 0.828 nan 8.360 nan 0.000 0.434 112 E N -0.100 120.095 120.200 -0.008 0.000 2.288 112 E HA 0.363 4.714 4.350 0.001 0.000 0.268 112 E C -0.620 175.979 176.600 -0.003 0.000 0.885 112 E CA -0.774 55.616 56.400 -0.017 0.000 0.767 112 E CB 1.730 31.405 29.700 -0.041 0.000 1.220 112 E HN -0.112 nan 8.360 nan 0.000 0.427 113 T N 3.035 117.575 114.554 -0.024 0.000 2.814 113 T HA 0.233 4.583 4.350 0.001 0.000 0.297 113 T C -0.172 174.471 174.700 -0.095 0.000 0.956 113 T CA -0.293 61.780 62.100 -0.044 0.000 1.123 113 T CB 0.297 69.138 68.868 -0.046 0.000 0.902 113 T HN 0.120 nan 8.240 nan 0.000 0.528 114 K N 2.174 122.481 120.400 -0.156 0.000 2.482 114 K HA 0.630 4.951 4.320 0.001 0.000 0.257 114 K C -0.252 176.047 176.600 -0.500 0.000 0.969 114 K CA -0.787 55.298 56.287 -0.336 0.000 0.842 114 K CB 2.324 34.624 32.500 -0.334 0.000 1.359 114 K HN 0.752 nan 8.250 nan 0.000 0.441 115 T N -1.591 112.546 114.554 -0.695 0.000 2.893 115 T HA 0.802 5.153 4.350 0.001 0.000 0.291 115 T C -0.726 173.409 174.700 -0.941 0.000 1.028 115 T CA -0.673 61.066 62.100 -0.601 0.000 0.995 115 T CB 0.685 69.373 68.868 -0.299 0.000 1.051 115 T HN 0.262 nan 8.240 nan 0.000 0.470 116 F N 1.073 120.957 119.950 -0.111 0.000 2.569 116 F HA 0.582 5.109 4.527 0.001 0.000 0.312 116 F C 0.785 176.549 175.800 -0.060 0.000 1.109 116 F CA -0.929 57.020 58.000 -0.086 0.000 0.919 116 F CB 2.262 41.199 39.000 -0.105 0.000 1.211 116 F HN 0.901 nan 8.300 nan 0.000 0.446 117 S N 2.134 117.911 115.700 0.128 0.000 2.589 117 S HA 0.278 4.749 4.470 0.001 0.000 0.265 117 S C -2.085 172.558 174.600 0.071 0.000 1.342 117 S CA -0.842 57.405 58.200 0.078 0.000 1.005 117 S CB 1.107 64.340 63.200 0.055 0.000 0.909 117 S HN 0.389 nan 8.310 nan 0.000 0.555 118 P HA -0.092 nan 4.420 nan 0.000 0.216 118 P C 1.257 178.558 177.300 0.002 0.000 1.150 118 P CA 1.246 64.346 63.100 -0.000 0.000 0.837 118 P CB -0.069 31.635 31.700 0.007 0.000 0.786 119 Q N -0.153 119.660 119.800 0.020 0.000 2.124 119 Q HA -0.157 4.184 4.340 0.001 0.000 0.202 119 Q C 2.048 178.061 176.000 0.022 0.000 0.977 119 Q CA 1.450 57.266 55.803 0.021 0.000 0.850 119 Q CB -0.912 27.842 28.738 0.025 0.000 0.901 119 Q HN 0.421 nan 8.270 nan 0.000 0.429 120 E N -0.176 120.052 120.200 0.047 0.000 2.106 120 E HA -0.125 4.225 4.350 0.001 0.000 0.192 120 E C 1.720 178.308 176.600 -0.020 0.000 0.984 120 E CA 0.664 57.099 56.400 0.059 0.000 0.806 120 E CB 0.009 29.820 29.700 0.185 0.000 0.750 120 E HN 0.263 nan 8.360 nan 0.000 0.458 121 I N 0.853 121.398 120.570 -0.043 0.000 2.163 121 I HA -0.209 3.961 4.170 0.001 0.000 0.240 121 I C 2.313 178.363 176.117 -0.111 0.000 1.081 121 I CA 1.168 62.391 61.300 -0.129 0.000 1.353 121 I CB -1.136 36.772 38.000 -0.154 0.000 1.054 121 I HN -0.004 nan 8.210 nan 0.000 0.407 122 S N 1.050 116.709 115.700 -0.068 0.000 2.383 122 S HA -0.146 4.324 4.470 0.001 0.000 0.229 122 S C 2.216 176.796 174.600 -0.034 0.000 1.030 122 S CA 1.320 59.494 58.200 -0.043 0.000 1.002 122 S CB -0.303 62.892 63.200 -0.009 0.000 0.829 122 S HN 0.555 nan 8.310 nan 0.000 0.467 123 A N 1.327 124.131 122.820 -0.027 0.000 1.933 123 A HA -0.097 4.224 4.320 0.001 0.000 0.218 123 A C 2.113 179.671 177.584 -0.042 0.000 1.175 123 A CA 1.516 53.541 52.037 -0.020 0.000 0.628 123 A CB -0.573 18.424 19.000 -0.004 0.000 0.814 123 A HN 0.502 nan 8.150 nan 0.000 0.444 124 M N -0.875 118.679 119.600 -0.078 0.000 2.132 124 M HA -0.116 4.365 4.480 0.001 0.000 0.263 124 M C 2.089 178.331 176.300 -0.096 0.000 1.065 124 M CA 1.341 56.575 55.300 -0.110 0.000 1.122 124 M CB -0.452 32.033 32.600 -0.192 0.000 1.365 124 M HN 0.233 nan 8.290 nan 0.000 0.411 125 V N 0.871 120.732 119.914 -0.088 0.000 2.287 125 V HA -0.266 3.855 4.120 0.001 0.000 0.248 125 V C 2.298 178.372 176.094 -0.033 0.000 1.053 125 V CA 1.724 63.989 62.300 -0.057 0.000 1.027 125 V CB -0.707 31.090 31.823 -0.043 0.000 0.646 125 V HN 0.460 nan 8.190 nan 0.000 0.447 126 L N -0.452 120.755 121.223 -0.026 0.000 2.083 126 L HA -0.168 4.172 4.340 0.001 0.000 0.209 126 L C 2.649 179.510 176.870 -0.015 0.000 1.083 126 L CA 1.874 56.707 54.840 -0.012 0.000 0.752 126 L CB -0.940 41.117 42.059 -0.003 0.000 0.899 126 L HN 0.352 nan 8.230 nan 0.000 0.433 127 T N -0.625 113.915 114.554 -0.023 0.000 2.684 127 T HA -0.239 4.112 4.350 0.001 0.000 0.267 127 T C 1.898 176.581 174.700 -0.028 0.000 1.036 127 T CA 1.622 63.709 62.100 -0.023 0.000 1.148 127 T CB -0.133 68.718 68.868 -0.029 0.000 0.863 127 T HN 0.088 nan 8.240 nan 0.000 0.436 128 K N 1.378 121.756 120.400 -0.037 0.000 2.009 128 K HA -0.068 4.253 4.320 0.001 0.000 0.210 128 K C 2.116 178.700 176.600 -0.026 0.000 1.049 128 K CA 1.556 57.821 56.287 -0.037 0.000 0.929 128 K CB -0.567 31.907 32.500 -0.044 0.000 0.714 128 K HN 0.156 nan 8.250 nan 0.000 0.440 129 M N 1.030 120.619 119.600 -0.019 0.000 2.108 129 M HA -0.137 4.344 4.480 0.001 0.000 0.261 129 M C 2.141 178.428 176.300 -0.022 0.000 1.066 129 M CA 1.767 57.058 55.300 -0.015 0.000 1.107 129 M CB -1.143 31.454 32.600 -0.005 0.000 1.356 129 M HN 0.263 nan 8.290 nan 0.000 0.406 130 K N 0.705 121.094 120.400 -0.018 0.000 2.032 130 K HA -0.189 4.131 4.320 0.001 0.000 0.209 130 K C 1.839 178.421 176.600 -0.030 0.000 1.048 130 K CA 1.733 58.009 56.287 -0.018 0.000 0.927 130 K CB -0.017 32.479 32.500 -0.006 0.000 0.712 130 K HN 0.407 nan 8.250 nan 0.000 0.441 131 E N 0.446 120.630 120.200 -0.028 0.000 2.110 131 E HA -0.178 4.173 4.350 0.001 0.000 0.193 131 E C 2.106 178.682 176.600 -0.040 0.000 0.988 131 E CA 1.275 57.657 56.400 -0.031 0.000 0.804 131 E CB -0.111 29.572 29.700 -0.027 0.000 0.745 131 E HN 0.355 nan 8.360 nan 0.000 0.458 132 I N 1.191 121.737 120.570 -0.039 0.000 2.163 132 I HA -0.322 3.848 4.170 0.001 0.000 0.243 132 I C 2.553 178.632 176.117 -0.063 0.000 1.085 132 I CA 1.177 62.451 61.300 -0.044 0.000 1.347 132 I CB -0.302 37.676 38.000 -0.036 0.000 1.044 132 I HN 0.103 nan 8.210 nan 0.000 0.408 133 A N 0.252 123.028 122.820 -0.073 0.000 1.877 133 A HA -0.242 4.078 4.320 0.001 0.000 0.216 133 A C 2.193 179.693 177.584 -0.141 0.000 1.186 133 A CA 1.780 53.747 52.037 -0.116 0.000 0.620 133 A CB -0.665 18.260 19.000 -0.125 0.000 0.822 133 A HN 0.458 nan 8.150 nan 0.000 0.443 134 E N -0.289 119.848 120.200 -0.105 0.000 2.085 134 E HA -0.177 4.173 4.350 0.001 0.000 0.194 134 E C 2.269 178.821 176.600 -0.079 0.000 0.994 134 E CA 1.042 57.387 56.400 -0.092 0.000 0.801 134 E CB -0.306 29.364 29.700 -0.050 0.000 0.743 134 E HN 0.638 nan 8.360 nan 0.000 0.453 135 A N 1.246 124.026 122.820 -0.066 0.000 1.933 135 A HA -0.169 4.151 4.320 0.001 0.000 0.218 135 A C 1.891 179.438 177.584 -0.061 0.000 1.175 135 A CA 1.237 53.242 52.037 -0.053 0.000 0.628 135 A CB -0.065 18.909 19.000 -0.044 0.000 0.814 135 A HN -0.039 nan 8.150 nan 0.000 0.444 136 K N -0.363 119.989 120.400 -0.080 0.000 2.262 136 K HA 0.248 4.568 4.320 0.001 0.000 0.200 136 K C 1.538 178.075 176.600 -0.105 0.000 1.049 136 K CA 0.663 56.900 56.287 -0.085 0.000 0.979 136 K CB -0.386 32.060 32.500 -0.090 0.000 0.773 136 K HN 0.586 nan 8.250 nan 0.000 0.474 137 I N 0.019 120.500 120.570 -0.147 0.000 2.716 137 I HA -0.039 4.131 4.170 0.001 0.000 0.259 137 I C 1.083 177.143 176.117 -0.095 0.000 1.172 137 I CA 0.766 61.958 61.300 -0.181 0.000 1.478 137 I CB -0.172 37.607 38.000 -0.369 0.000 1.104 137 I HN 0.296 nan 8.210 nan 0.000 0.439 138 G N 1.891 110.649 108.800 -0.070 0.000 2.153 138 G HA2 -0.283 3.677 3.960 0.001 0.000 0.252 138 G HA3 -0.283 3.677 3.960 0.001 0.000 0.252 138 G C 0.148 175.039 174.900 -0.016 0.000 0.994 138 G CA 0.317 45.396 45.100 -0.035 0.000 0.698 138 G HN 0.415 nan 8.290 nan 0.000 0.521 139 K N -0.744 119.643 120.400 -0.022 0.000 2.512 139 K HA 0.518 4.838 4.320 0.001 0.000 0.263 139 K C -0.305 176.306 176.600 0.018 0.000 0.966 139 K CA -1.231 55.069 56.287 0.022 0.000 0.851 139 K CB 1.449 34.001 32.500 0.087 0.000 1.395 139 K HN -0.061 nan 8.250 nan 0.000 0.440 140 K N 1.293 121.721 120.400 0.046 0.000 2.326 140 K HA 0.238 4.558 4.320 0.001 0.000 0.275 140 K C -0.361 176.296 176.600 0.095 0.000 1.018 140 K CA -0.278 56.038 56.287 0.048 0.000 0.962 140 K CB 1.035 33.560 32.500 0.041 0.000 0.953 140 K HN 0.280 nan 8.250 nan 0.000 0.475 141 V N 3.070 123.031 119.914 0.077 0.000 2.459 141 V HA 0.174 4.294 4.120 0.001 0.000 0.295 141 V C 0.920 177.073 176.094 0.097 0.000 1.029 141 V CA -0.301 62.078 62.300 0.133 0.000 0.874 141 V CB 1.469 33.339 31.823 0.079 0.000 0.985 141 V HN 0.763 nan 8.190 nan 0.000 0.438 142 E N 2.497 122.760 120.200 0.106 0.000 2.474 142 E HA 0.233 4.583 4.350 0.001 0.000 0.215 142 E C -0.136 176.495 176.600 0.052 0.000 0.867 142 E CA 0.011 56.447 56.400 0.060 0.000 1.135 142 E CB 1.029 30.754 29.700 0.041 0.000 1.147 142 E HN 0.534 nan 8.360 nan 0.000 0.534 143 K N 0.795 121.237 120.400 0.071 0.000 2.316 143 K HA 0.726 5.047 4.320 0.001 0.000 0.251 143 K C -1.068 175.575 176.600 0.071 0.000 0.934 143 K CA -0.534 55.782 56.287 0.048 0.000 0.802 143 K CB 2.483 34.990 32.500 0.012 0.000 1.171 143 K HN -0.041 nan 8.250 nan 0.000 0.426 144 A N 1.487 124.336 122.820 0.048 0.000 2.587 144 A HA 0.650 4.970 4.320 0.001 0.000 0.293 144 A C -1.456 176.147 177.584 0.032 0.000 1.087 144 A CA -0.678 51.388 52.037 0.049 0.000 0.692 144 A CB 1.620 20.645 19.000 0.042 0.000 1.291 144 A HN 0.350 nan 8.150 nan 0.000 0.407 145 V N 2.063 121.996 119.914 0.031 0.000 2.384 145 V HA 0.485 4.606 4.120 0.001 0.000 0.287 145 V C -0.456 175.646 176.094 0.014 0.000 1.020 145 V CA -0.130 62.181 62.300 0.018 0.000 0.850 145 V CB 1.113 32.945 31.823 0.016 0.000 0.987 145 V HN 0.679 nan 8.190 nan 0.000 0.436 146 I N 3.994 124.569 120.570 0.007 0.000 2.530 146 I HA 0.555 4.725 4.170 0.001 0.000 0.297 146 I C 0.434 176.542 176.117 -0.016 0.000 1.011 146 I CA -0.429 60.872 61.300 0.002 0.000 1.107 146 I CB 2.550 40.556 38.000 0.011 0.000 1.285 146 I HN 0.691 nan 8.210 nan 0.000 0.436 147 T N 2.675 117.209 114.554 -0.034 0.000 2.929 147 T HA 0.798 5.148 4.350 0.001 0.000 0.284 147 T C -0.366 174.256 174.700 -0.130 0.000 1.014 147 T CA -0.651 61.407 62.100 -0.071 0.000 1.051 147 T CB 1.854 70.681 68.868 -0.067 0.000 1.028 147 T HN 0.517 nan 8.240 nan 0.000 0.485 148 V N -2.082 117.704 119.914 -0.214 0.000 3.114 148 V HA 0.772 4.893 4.120 0.001 0.000 0.308 148 V C -3.253 172.491 176.094 -0.584 0.000 1.168 148 V CA -3.222 58.797 62.300 -0.468 0.000 1.015 148 V CB 1.457 33.054 31.823 -0.376 0.000 1.050 148 V HN 0.708 nan 8.190 nan 0.000 0.433 149 P HA 0.262 nan 4.420 nan 0.000 0.268 149 P C 0.700 177.634 177.300 -0.609 0.000 1.208 149 P CA 0.621 63.233 63.100 -0.812 0.000 0.777 149 P CB 0.853 31.769 31.700 -1.306 0.000 0.875 150 A N 2.529 125.157 122.820 -0.320 0.000 2.067 150 A HA -0.188 4.132 4.320 0.001 0.000 0.219 150 A C 1.508 179.065 177.584 -0.045 0.000 1.158 150 A CA 1.446 53.411 52.037 -0.120 0.000 0.661 150 A CB -1.572 17.422 19.000 -0.010 0.000 0.801 150 A HN 0.748 nan 8.150 nan 0.000 0.452 151 Y N -3.837 116.503 120.300 0.067 0.000 2.529 151 Y HA 0.465 5.015 4.550 0.001 0.000 0.290 151 Y C 0.182 176.228 175.900 0.243 0.000 1.177 151 Y CA -1.759 56.413 58.100 0.120 0.000 1.305 151 Y CB -0.719 37.796 38.460 0.091 0.000 1.047 151 Y HN 0.059 nan 8.280 nan 0.000 0.522 152 F N 4.179 123.950 119.950 -0.298 0.000 2.572 152 F HA 0.079 4.606 4.527 0.001 0.000 0.370 152 F C 0.725 176.514 175.800 -0.019 0.000 1.103 152 F CA -1.034 56.885 58.000 -0.136 0.000 1.286 152 F CB 0.003 38.896 39.000 -0.178 0.000 1.105 152 F HN 0.329 nan 8.300 nan 0.000 0.583 153 N N 1.189 119.939 118.700 0.082 0.000 2.476 153 N HA 0.142 4.882 4.740 0.001 0.000 0.287 153 N C 0.407 175.927 175.510 0.018 0.000 1.262 153 N CA -0.437 52.640 53.050 0.046 0.000 0.980 153 N CB 0.240 38.739 38.487 0.019 0.000 1.163 153 N HN 0.332 nan 8.380 nan 0.000 0.592 154 D N -0.723 119.686 120.400 0.015 0.000 2.144 154 D HA -0.066 4.574 4.640 0.001 0.000 0.200 154 D C 1.735 178.030 176.300 -0.008 0.000 0.978 154 D CA 1.763 55.771 54.000 0.014 0.000 0.833 154 D CB -0.687 40.122 40.800 0.015 0.000 0.961 154 D HN 0.666 nan 8.370 nan 0.000 0.470 155 A N 0.858 123.660 122.820 -0.030 0.000 1.877 155 A HA -0.240 4.080 4.320 0.001 0.000 0.216 155 A C 2.137 179.668 177.584 -0.088 0.000 1.186 155 A CA 1.538 53.547 52.037 -0.046 0.000 0.620 155 A CB -0.704 18.267 19.000 -0.049 0.000 0.822 155 A HN 0.206 nan 8.150 nan 0.000 0.443 156 Q N -0.645 119.044 119.800 -0.184 0.000 2.096 156 Q HA -0.201 4.139 4.340 0.001 0.000 0.204 156 Q C 2.369 178.303 176.000 -0.110 0.000 0.982 156 Q CA 1.755 57.333 55.803 -0.374 0.000 0.850 156 Q CB -0.195 27.929 28.738 -1.024 0.000 0.901 156 Q HN 0.635 nan 8.270 nan 0.000 0.422 157 R N 0.147 120.661 120.500 0.023 0.000 2.062 157 R HA -0.181 4.159 4.340 0.001 0.000 0.231 157 R C 2.347 178.684 176.300 0.062 0.000 1.136 157 R CA 1.486 57.653 56.100 0.111 0.000 0.948 157 R CB -0.258 30.102 30.300 0.099 0.000 0.845 157 R HN 0.145 nan 8.270 nan 0.000 0.430 158 Q N 0.875 120.692 119.800 0.027 0.000 2.096 158 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 158 Q C 1.929 177.940 176.000 0.020 0.000 0.982 158 Q CA 2.071 57.887 55.803 0.021 0.000 0.850 158 Q CB -0.259 28.485 28.738 0.010 0.000 0.901 158 Q HN 0.363 nan 8.270 nan 0.000 0.422 159 A N -0.896 121.928 122.820 0.007 0.000 1.933 159 A HA -0.164 4.156 4.320 0.001 0.000 0.218 159 A C 2.273 179.876 177.584 0.031 0.000 1.175 159 A CA 1.905 53.947 52.037 0.008 0.000 0.628 159 A CB -0.958 18.032 19.000 -0.017 0.000 0.814 159 A HN 0.494 nan 8.150 nan 0.000 0.444 160 T N 0.140 114.729 114.554 0.058 0.000 2.708 160 T HA -0.127 4.223 4.350 0.001 0.000 0.266 160 T C 1.910 176.642 174.700 0.054 0.000 1.037 160 T CA 1.649 63.798 62.100 0.082 0.000 1.146 160 T CB -0.205 68.750 68.868 0.145 0.000 0.865 160 T HN 0.543 nan 8.240 nan 0.000 0.435 161 K N 0.916 121.345 120.400 0.047 0.000 2.063 161 K HA -0.144 4.177 4.320 0.001 0.000 0.208 161 K C 2.090 178.707 176.600 0.028 0.000 1.048 161 K CA 1.547 57.854 56.287 0.034 0.000 0.928 161 K CB -0.231 32.287 32.500 0.030 0.000 0.713 161 K HN 0.259 nan 8.250 nan 0.000 0.442 162 D N 0.723 121.139 120.400 0.027 0.000 2.123 162 D HA -0.142 4.498 4.640 0.001 0.000 0.196 162 D C 1.866 178.180 176.300 0.024 0.000 0.992 162 D CA 1.369 55.383 54.000 0.023 0.000 0.833 162 D CB -0.277 40.536 40.800 0.021 0.000 0.954 162 D HN 0.209 nan 8.370 nan 0.000 0.455 163 A N 0.776 123.611 122.820 0.026 0.000 1.908 163 A HA -0.092 4.228 4.320 0.001 0.000 0.218 163 A C 2.393 179.988 177.584 0.019 0.000 1.181 163 A CA 2.298 54.348 52.037 0.022 0.000 0.627 163 A CB -1.174 17.840 19.000 0.023 0.000 0.818 163 A HN 0.317 nan 8.150 nan 0.000 0.445 164 G N -0.564 108.249 108.800 0.022 0.000 2.421 164 G HA2 -0.025 3.935 3.960 0.001 0.000 0.216 164 G HA3 -0.025 3.935 3.960 0.001 0.000 0.216 164 G C 1.795 176.706 174.900 0.019 0.000 1.171 164 G CA 1.632 46.743 45.100 0.020 0.000 0.775 164 G HN 0.848 nan 8.290 nan 0.000 0.543 165 A N 0.968 123.800 122.820 0.019 0.000 1.892 165 A HA -0.067 4.253 4.320 0.001 0.000 0.218 165 A C 2.416 180.012 177.584 0.019 0.000 1.188 165 A CA 1.577 53.625 52.037 0.019 0.000 0.631 165 A CB -0.494 18.517 19.000 0.018 0.000 0.822 165 A HN 0.389 nan 8.150 nan 0.000 0.447 166 I N 0.761 121.343 120.570 0.020 0.000 2.248 166 I HA -0.272 3.898 4.170 0.001 0.000 0.248 166 I C 2.510 178.638 176.117 0.018 0.000 1.107 166 I CA 1.753 63.066 61.300 0.022 0.000 1.373 166 I CB -0.218 37.798 38.000 0.026 0.000 1.055 166 I HN 0.507 nan 8.210 nan 0.000 0.418 167 S N 0.351 116.059 115.700 0.013 0.000 2.650 167 S HA 0.188 4.658 4.470 0.001 0.000 0.219 167 S C 1.537 176.144 174.600 0.012 0.000 0.960 167 S CA 0.301 58.506 58.200 0.008 0.000 0.925 167 S CB 0.007 63.209 63.200 0.003 0.000 0.775 167 S HN 0.657 nan 8.310 nan 0.000 0.525 168 G N 0.645 109.455 108.800 0.016 0.000 2.143 168 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 168 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 168 G C -0.191 174.721 174.900 0.020 0.000 0.991 168 G CA 0.255 45.365 45.100 0.017 0.000 0.689 168 G HN 0.561 nan 8.290 nan 0.000 0.522 169 L N 0.335 121.570 121.223 0.020 0.000 2.307 169 L HA 0.419 4.760 4.340 0.001 0.000 0.282 169 L C 0.482 177.365 176.870 0.021 0.000 1.051 169 L CA -1.154 53.700 54.840 0.024 0.000 0.804 169 L CB 1.379 43.453 42.059 0.025 0.000 1.197 169 L HN 0.132 nan 8.230 nan 0.000 0.431 170 N N 2.744 121.457 118.700 0.021 0.000 2.402 170 N HA 0.082 4.822 4.740 0.001 0.000 0.259 170 N C -0.819 174.701 175.510 0.017 0.000 1.167 170 N CA -0.227 52.833 53.050 0.016 0.000 0.949 170 N CB 0.710 39.204 38.487 0.011 0.000 1.212 170 N HN 0.273 nan 8.380 nan 0.000 0.493 171 V N 6.363 126.288 119.914 0.017 0.000 2.370 171 V HA 0.044 4.164 4.120 0.001 0.000 0.257 171 V C 1.831 177.933 176.094 0.014 0.000 1.064 171 V CA -0.220 62.091 62.300 0.018 0.000 0.975 171 V CB 0.194 32.029 31.823 0.020 0.000 1.067 171 V HN 0.645 nan 8.190 nan 0.000 0.485 172 L N 3.882 125.112 121.223 0.011 0.000 2.056 172 L HA 0.085 4.425 4.340 0.001 0.000 0.207 172 L C 1.191 178.065 176.870 0.007 0.000 1.078 172 L CA 1.309 56.152 54.840 0.006 0.000 0.749 172 L CB -0.143 41.916 42.059 0.001 0.000 0.901 172 L HN 0.532 nan 8.230 nan 0.000 0.433 173 R N -0.368 120.137 120.500 0.008 0.000 2.594 173 R HA 0.389 4.729 4.340 0.001 0.000 0.265 173 R C -1.309 174.995 176.300 0.007 0.000 1.070 173 R CA -0.684 55.420 56.100 0.008 0.000 0.909 173 R CB 2.624 32.925 30.300 0.002 0.000 1.243 173 R HN -0.125 nan 8.270 nan 0.000 0.455 174 I N 5.171 125.747 120.570 0.010 0.000 2.312 174 I HA 0.339 4.510 4.170 0.001 0.000 0.291 174 I C 0.709 176.823 176.117 -0.006 0.000 1.031 174 I CA -0.315 60.989 61.300 0.008 0.000 1.293 174 I CB 0.707 38.722 38.000 0.026 0.000 1.403 174 I HN 0.530 nan 8.210 nan 0.000 0.484 175 I N 4.287 124.842 120.570 -0.025 0.000 2.797 175 I HA 0.557 4.727 4.170 0.001 0.000 0.307 175 I C -0.030 176.050 176.117 -0.063 0.000 1.033 175 I CA -0.911 60.364 61.300 -0.042 0.000 1.071 175 I CB 1.724 39.688 38.000 -0.059 0.000 1.255 175 I HN 0.276 nan 8.210 nan 0.000 0.445 176 N N 3.386 122.048 118.700 -0.063 0.000 2.513 176 N HA 0.061 4.802 4.740 0.001 0.000 0.268 176 N C 0.606 176.063 175.510 -0.087 0.000 1.180 176 N CA 0.053 53.053 53.050 -0.083 0.000 0.948 176 N CB 1.205 39.663 38.487 -0.049 0.000 1.083 176 N HN 0.728 nan 8.380 nan 0.000 0.455 177 E N 2.342 122.472 120.200 -0.117 0.000 2.065 177 E HA -0.201 4.149 4.350 0.001 0.000 0.201 177 E C -0.792 175.786 176.600 -0.037 0.000 1.016 177 E CA 1.406 57.756 56.400 -0.084 0.000 0.818 177 E CB -0.585 29.048 29.700 -0.110 0.000 0.749 177 E HN 0.583 nan 8.360 nan 0.000 0.453 178 P HA -0.123 nan 4.420 nan 0.000 0.217 178 P C 1.278 178.590 177.300 0.019 0.000 1.150 178 P CA 1.443 64.552 63.100 0.015 0.000 0.832 178 P CB -0.077 31.638 31.700 0.026 0.000 0.787 179 T N 0.213 114.762 114.554 -0.008 0.000 2.746 179 T HA -0.093 4.258 4.350 0.001 0.000 0.267 179 T C 2.044 176.671 174.700 -0.122 0.000 1.039 179 T CA 1.727 63.793 62.100 -0.057 0.000 1.142 179 T CB -0.830 67.983 68.868 -0.092 0.000 0.866 179 T HN 0.081 nan 8.240 nan 0.000 0.444 180 A N 1.543 124.313 122.820 -0.084 0.000 1.883 180 A HA 0.046 4.367 4.320 0.001 0.000 0.217 180 A C 2.652 180.232 177.584 -0.007 0.000 1.186 180 A CA 2.031 54.034 52.037 -0.058 0.000 0.624 180 A CB -1.186 17.797 19.000 -0.030 0.000 0.822 180 A HN 0.519 nan 8.150 nan 0.000 0.444 181 A N -0.198 122.639 122.820 0.027 0.000 1.877 181 A HA 0.125 4.445 4.320 0.001 0.000 0.216 181 A C 2.542 180.222 177.584 0.160 0.000 1.186 181 A CA 2.309 54.399 52.037 0.089 0.000 0.620 181 A CB -1.126 17.937 19.000 0.104 0.000 0.822 181 A HN 1.143 nan 8.150 nan 0.000 0.443 182 A N -0.080 122.812 122.820 0.121 0.000 1.908 182 A HA -0.128 4.193 4.320 0.001 0.000 0.218 182 A C 2.117 179.796 177.584 0.160 0.000 1.181 182 A CA 1.642 53.778 52.037 0.164 0.000 0.627 182 A CB -0.664 18.453 19.000 0.194 0.000 0.818 182 A HN 0.513 nan 8.150 nan 0.000 0.445 183 I N -0.248 120.342 120.570 0.034 0.000 2.286 183 I HA -0.278 3.892 4.170 0.001 0.000 0.248 183 I C 2.932 179.083 176.117 0.056 0.000 1.115 183 I CA 0.898 62.206 61.300 0.014 0.000 1.392 183 I CB -0.313 37.613 38.000 -0.123 0.000 1.065 183 I HN 0.367 nan 8.210 nan 0.000 0.418 184 A N 0.282 123.109 122.820 0.012 0.000 1.908 184 A HA -0.239 4.081 4.320 0.001 0.000 0.218 184 A C 1.929 179.312 177.584 -0.335 0.000 1.181 184 A CA 1.625 53.564 52.037 -0.163 0.000 0.627 184 A CB -1.007 17.774 19.000 -0.364 0.000 0.818 184 A HN 0.483 nan 8.150 nan 0.000 0.445 185 Y N -0.407 119.823 120.300 -0.118 0.000 2.502 185 Y HA 0.313 4.863 4.550 0.000 0.000 0.295 185 Y C 1.812 177.702 175.900 -0.017 0.000 1.193 185 Y CA 0.363 58.408 58.100 -0.092 0.000 1.295 185 Y CB -0.263 38.152 38.460 -0.074 0.000 1.059 185 Y HN 0.474 nan 8.280 nan 0.000 0.514 186 G N 0.649 109.522 108.800 0.122 0.000 2.168 186 G HA2 -0.309 3.652 3.960 0.001 0.000 0.257 186 G HA3 -0.309 3.652 3.960 0.001 0.000 0.257 186 G C -0.032 174.952 174.900 0.140 0.000 0.997 186 G CA 0.006 45.182 45.100 0.127 0.000 0.708 186 G HN 0.308 nan 8.290 nan 0.000 0.520 187 L N -0.211 121.114 121.223 0.170 0.000 2.315 187 L HA 0.496 4.837 4.340 0.001 0.000 0.283 187 L C 1.671 178.627 176.870 0.143 0.000 1.089 187 L CA 0.689 55.605 54.840 0.127 0.000 0.833 187 L CB 0.761 42.889 42.059 0.114 0.000 1.170 187 L HN 0.873 nan 8.230 nan 0.000 0.442 188 G N 2.261 111.079 108.800 0.029 0.000 2.176 188 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 188 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 188 G C 0.977 175.913 174.900 0.060 0.000 0.979 188 G CA 0.427 45.496 45.100 -0.051 0.000 0.641 188 G HN 0.792 nan 8.290 nan 0.000 0.530 189 A N 0.371 123.256 122.820 0.109 0.000 1.933 189 A HA 0.315 4.635 4.320 0.001 0.000 0.218 189 A C 2.786 180.411 177.584 0.068 0.000 1.175 189 A CA 2.240 54.345 52.037 0.114 0.000 0.628 189 A CB -0.939 18.127 19.000 0.110 0.000 0.814 189 A HN 1.637 nan 8.150 nan 0.000 0.444 190 G N -1.005 107.819 108.800 0.039 0.000 2.450 190 G HA2 -0.153 3.807 3.960 0.001 0.000 0.220 190 G HA3 -0.153 3.807 3.960 0.001 0.000 0.220 190 G C 0.840 175.748 174.900 0.013 0.000 1.130 190 G CA 0.957 46.070 45.100 0.022 0.000 0.760 190 G HN 0.543 nan 8.290 nan 0.000 0.557 191 K N -0.169 120.233 120.400 0.003 0.000 3.167 191 K HA -0.175 4.145 4.320 0.001 0.000 0.272 191 K C 0.510 177.096 176.600 -0.024 0.000 1.137 191 K CA 0.570 56.851 56.287 -0.011 0.000 0.800 191 K CB -2.040 30.468 32.500 0.013 0.000 1.253 191 K HN 0.652 nan 8.250 nan 0.000 0.497 192 S N -0.344 115.336 115.700 -0.034 0.000 2.652 192 S HA 0.305 4.775 4.470 0.001 0.000 0.270 192 S C 1.020 175.591 174.600 -0.048 0.000 1.243 192 S CA -0.783 57.398 58.200 -0.031 0.000 0.999 192 S CB 1.483 64.668 63.200 -0.026 0.000 0.973 192 S HN 0.147 nan 8.310 nan 0.000 0.544 193 E N 0.098 120.278 120.200 -0.034 0.000 2.478 193 E HA 0.081 4.431 4.350 0.001 0.000 0.194 193 E C 0.086 176.664 176.600 -0.037 0.000 1.045 193 E CA 0.127 56.508 56.400 -0.032 0.000 0.868 193 E CB -0.147 29.545 29.700 -0.014 0.000 0.885 193 E HN 0.661 nan 8.360 nan 0.000 0.505 194 K N 2.920 123.296 120.400 -0.039 0.000 2.402 194 K HA -0.030 4.291 4.320 0.001 0.000 0.285 194 K C 0.372 176.923 176.600 -0.083 0.000 1.054 194 K CA -0.014 56.248 56.287 -0.042 0.000 1.001 194 K CB 0.346 32.828 32.500 -0.032 0.000 0.946 194 K HN 0.048 nan 8.250 nan 0.000 0.473 195 E N 5.272 125.418 120.200 -0.088 0.000 2.314 195 E HA 0.260 4.610 4.350 0.001 0.000 0.262 195 E C -0.662 175.826 176.600 -0.188 0.000 1.093 195 E CA -0.889 55.392 56.400 -0.199 0.000 0.908 195 E CB 1.062 30.655 29.700 -0.177 0.000 1.091 195 E HN 0.639 nan 8.360 nan 0.000 0.425 196 R N 0.976 121.279 120.500 -0.328 0.000 2.764 196 R HA 0.494 4.834 4.340 0.001 0.000 0.270 196 R C -1.358 174.744 176.300 -0.330 0.000 1.014 196 R CA -1.010 54.966 56.100 -0.206 0.000 0.904 196 R CB 1.061 31.287 30.300 -0.123 0.000 1.236 196 R HN 0.629 nan 8.270 nan 0.000 0.466 197 H N -0.387 118.644 119.070 -0.065 0.000 2.529 197 H HA 0.603 5.159 4.556 0.000 0.000 0.348 197 H C -1.091 174.226 175.328 -0.019 0.000 1.079 197 H CA -0.645 55.398 56.048 -0.009 0.000 1.198 197 H CB 2.455 32.248 29.762 0.052 0.000 1.521 197 H HN 0.308 nan 8.280 nan 0.000 0.514 198 V N 3.947 123.922 119.914 0.101 0.000 2.623 198 V HA 0.207 4.327 4.120 0.001 0.000 0.304 198 V C -0.874 175.256 176.094 0.060 0.000 1.054 198 V CA -0.740 61.582 62.300 0.036 0.000 0.882 198 V CB 2.262 34.093 31.823 0.014 0.000 1.002 198 V HN 0.514 nan 8.190 nan 0.000 0.424 199 L N 6.111 127.346 121.223 0.021 0.000 2.282 199 L HA 0.630 4.971 4.340 0.001 0.000 0.288 199 L C -0.722 176.189 176.870 0.068 0.000 1.033 199 L CA -0.079 54.803 54.840 0.070 0.000 0.807 199 L CB 0.954 43.070 42.059 0.095 0.000 1.209 199 L HN 0.451 nan 8.230 nan 0.000 0.423 200 I N 5.597 126.228 120.570 0.102 0.000 2.339 200 I HA 0.219 4.390 4.170 0.001 0.000 0.290 200 I C -0.723 175.504 176.117 0.183 0.000 0.994 200 I CA -0.203 61.165 61.300 0.114 0.000 1.191 200 I CB 0.976 39.026 38.000 0.082 0.000 1.343 200 I HN 0.556 nan 8.210 nan 0.000 0.458 201 F N 6.415 126.412 119.950 0.078 0.000 2.347 201 F HA 0.351 4.879 4.527 0.001 0.000 0.366 201 F C -0.176 175.742 175.800 0.196 0.000 1.107 201 F CA -0.413 57.686 58.000 0.164 0.000 1.058 201 F CB 0.642 39.745 39.000 0.172 0.000 1.236 201 F HN 0.386 nan 8.300 nan 0.000 0.456 202 D N 7.074 127.509 120.400 0.058 0.000 2.446 202 D HA 0.176 4.817 4.640 0.001 0.000 0.251 202 D C -1.621 174.782 176.300 0.171 0.000 1.137 202 D CA -0.361 53.709 54.000 0.117 0.000 0.890 202 D CB 1.089 41.935 40.800 0.076 0.000 1.071 202 D HN 0.477 nan 8.370 nan 0.000 0.528 203 L N 4.345 125.663 121.223 0.158 0.000 2.297 203 L HA 0.640 4.981 4.340 0.001 0.000 0.277 203 L C 0.463 177.405 176.870 0.120 0.000 1.040 203 L CA -0.322 54.583 54.840 0.109 0.000 0.867 203 L CB 0.927 42.964 42.059 -0.037 0.000 1.244 203 L HN 0.336 nan 8.230 nan 0.000 0.433 204 G N 2.177 111.047 108.800 0.116 0.000 2.588 204 G HA2 0.380 4.341 3.960 0.001 0.000 0.281 204 G HA3 0.380 4.341 3.960 0.001 0.000 0.281 204 G C 0.837 175.785 174.900 0.080 0.000 1.236 204 G CA -0.149 45.013 45.100 0.103 0.000 0.969 204 G HN 0.740 nan 8.290 nan 0.000 0.504 205 G N -1.116 107.744 108.800 0.100 0.000 2.432 205 G HA2 0.185 4.146 3.960 0.001 0.000 0.219 205 G HA3 0.185 4.146 3.960 0.001 0.000 0.219 205 G C 1.154 176.084 174.900 0.050 0.000 1.135 205 G CA 1.410 46.562 45.100 0.087 0.000 0.767 205 G HN 1.183 nan 8.290 nan 0.000 0.550 206 G N -1.011 107.832 108.800 0.072 0.000 3.651 206 G HA2 0.423 4.384 3.960 0.001 0.000 0.267 206 G HA3 0.423 4.384 3.960 0.001 0.000 0.267 206 G C 0.150 175.077 174.900 0.044 0.000 1.009 206 G CA 0.770 45.904 45.100 0.057 0.000 0.866 206 G HN 0.690 nan 8.290 nan 0.000 0.488 207 T N -2.208 112.384 114.554 0.063 0.000 2.900 207 T HA 0.679 5.029 4.350 0.001 0.000 0.303 207 T C -1.832 172.963 174.700 0.160 0.000 1.142 207 T CA -0.923 61.224 62.100 0.080 0.000 1.007 207 T CB 2.712 71.629 68.868 0.081 0.000 1.156 207 T HN 0.152 nan 8.240 nan 0.000 0.490 208 F N 1.953 121.871 119.950 -0.053 0.000 2.612 208 F HA 0.544 5.071 4.527 0.000 0.000 0.332 208 F C -1.689 174.052 175.800 -0.098 0.000 1.167 208 F CA -1.647 56.293 58.000 -0.100 0.000 0.970 208 F CB 1.286 40.221 39.000 -0.108 0.000 1.234 208 F HN 0.660 nan 8.300 nan 0.000 0.453 209 D N 5.875 126.145 120.400 -0.216 0.000 2.502 209 D HA 0.487 5.127 4.640 0.001 0.000 0.249 209 D C -1.050 175.014 176.300 -0.394 0.000 1.092 209 D CA -0.227 53.595 54.000 -0.296 0.000 0.839 209 D CB 3.112 43.891 40.800 -0.035 0.000 1.264 209 D HN 0.208 nan 8.370 nan 0.000 0.511 210 V N 1.511 121.168 119.914 -0.429 0.000 2.495 210 V HA 0.526 4.647 4.120 0.001 0.000 0.298 210 V C -0.140 175.907 176.094 -0.078 0.000 1.031 210 V CA -0.421 61.734 62.300 -0.242 0.000 0.871 210 V CB 1.842 33.502 31.823 -0.272 0.000 0.988 210 V HN 0.521 nan 8.190 nan 0.000 0.432 211 S N 4.842 120.545 115.700 0.006 0.000 2.541 211 S HA 0.649 5.119 4.470 0.001 0.000 0.280 211 S C -0.954 173.695 174.600 0.081 0.000 1.112 211 S CA -0.530 57.696 58.200 0.043 0.000 0.925 211 S CB 1.961 65.188 63.200 0.045 0.000 1.067 211 S HN 0.660 nan 8.310 nan 0.000 0.479 212 L N 3.933 125.214 121.223 0.097 0.000 2.305 212 L HA 0.597 4.937 4.340 0.001 0.000 0.284 212 L C -1.611 175.341 176.870 0.137 0.000 1.013 212 L CA -0.778 54.140 54.840 0.130 0.000 0.819 212 L CB 0.555 42.703 42.059 0.148 0.000 1.227 212 L HN 0.593 nan 8.230 nan 0.000 0.417 213 L N 4.573 125.877 121.223 0.135 0.000 2.317 213 L HA 0.462 4.803 4.340 0.001 0.000 0.281 213 L C -0.277 176.648 176.870 0.091 0.000 1.024 213 L CA -0.725 54.188 54.840 0.123 0.000 0.810 213 L CB 1.493 43.623 42.059 0.117 0.000 1.240 213 L HN 0.556 nan 8.230 nan 0.000 0.427 214 H N 4.547 123.585 119.070 -0.052 0.000 2.467 214 H HA 0.555 5.111 4.556 0.001 0.000 0.326 214 H C -1.292 173.911 175.328 -0.208 0.000 1.094 214 H CA -0.484 55.415 56.048 -0.248 0.000 1.253 214 H CB 1.541 31.170 29.762 -0.222 0.000 1.439 214 H HN 0.483 nan 8.280 nan 0.000 0.479 215 I N 4.036 124.182 120.570 -0.707 0.000 2.466 215 I HA 0.527 4.697 4.170 0.001 0.000 0.289 215 I C -0.710 175.021 176.117 -0.643 0.000 1.026 215 I CA -0.608 60.326 61.300 -0.611 0.000 1.078 215 I CB 1.834 39.494 38.000 -0.568 0.000 1.249 215 I HN 0.642 nan 8.210 nan 0.000 0.429 216 A N 3.670 126.229 122.820 -0.436 0.000 2.555 216 A HA 0.659 4.980 4.320 0.001 0.000 0.297 216 A C 0.295 177.782 177.584 -0.162 0.000 1.060 216 A CA -0.036 51.841 52.037 -0.266 0.000 0.710 216 A CB 1.379 20.283 19.000 -0.159 0.000 1.282 216 A HN 1.245 nan 8.150 nan 0.000 0.399 217 G N 0.370 109.098 108.800 -0.120 0.000 2.258 217 G HA2 0.173 4.133 3.960 0.001 0.000 0.274 217 G HA3 0.173 4.133 3.960 0.001 0.000 0.274 217 G C 1.752 176.618 174.900 -0.057 0.000 1.021 217 G CA 1.719 46.780 45.100 -0.066 0.000 0.798 217 G HN 2.982 nan 8.290 nan 0.000 0.507 218 G N -3.354 105.382 108.800 -0.107 0.000 2.175 218 G HA2 -0.008 3.953 3.960 0.001 0.000 0.244 218 G HA3 -0.008 3.953 3.960 0.001 0.000 0.244 218 G C 0.285 175.172 174.900 -0.022 0.000 0.982 218 G CA 0.401 45.478 45.100 -0.039 0.000 0.641 218 G HN 1.653 nan 8.290 nan 0.000 0.527 219 V N 1.153 121.001 119.914 -0.110 0.000 2.370 219 V HA 0.558 4.679 4.120 0.001 0.000 0.283 219 V C -0.279 175.746 176.094 -0.114 0.000 1.023 219 V CA -0.866 61.428 62.300 -0.010 0.000 0.857 219 V CB 0.977 32.815 31.823 0.025 0.000 0.985 219 V HN 0.247 nan 8.190 nan 0.000 0.443 220 Y N 2.421 122.735 120.300 0.023 0.000 2.434 220 Y HA 0.451 5.002 4.550 0.001 0.000 0.341 220 Y C 0.871 176.797 175.900 0.043 0.000 0.965 220 Y CA -0.388 57.724 58.100 0.021 0.000 1.205 220 Y CB 1.374 39.843 38.460 0.016 0.000 1.121 220 Y HN 0.533 nan 8.280 nan 0.000 0.507 221 T N 3.696 118.343 114.554 0.155 0.000 2.770 221 T HA 0.311 4.661 4.350 0.001 0.000 0.283 221 T C -0.277 174.500 174.700 0.129 0.000 0.988 221 T CA -0.666 61.514 62.100 0.133 0.000 0.957 221 T CB 0.942 69.883 68.868 0.120 0.000 0.930 221 T HN 0.222 nan 8.240 nan 0.000 0.443 222 V N 5.476 125.455 119.914 0.108 0.000 2.387 222 V HA 0.135 4.255 4.120 0.001 0.000 0.260 222 V C 1.414 177.563 176.094 0.092 0.000 1.054 222 V CA 0.087 62.447 62.300 0.099 0.000 0.967 222 V CB 0.534 32.406 31.823 0.081 0.000 1.036 222 V HN 0.839 nan 8.190 nan 0.000 0.481 223 K N 2.630 123.095 120.400 0.107 0.000 2.186 223 K HA 0.077 4.397 4.320 0.001 0.000 0.202 223 K C 0.632 177.281 176.600 0.082 0.000 1.052 223 K CA 0.997 57.343 56.287 0.098 0.000 0.965 223 K CB 0.317 32.898 32.500 0.136 0.000 0.746 223 K HN 0.807 nan 8.250 nan 0.000 0.457 224 S N -1.134 114.616 115.700 0.084 0.000 2.578 224 S HA 0.338 4.808 4.470 0.001 0.000 0.272 224 S C -0.891 173.745 174.600 0.060 0.000 1.145 224 S CA -0.962 57.278 58.200 0.067 0.000 0.835 224 S CB 2.443 65.681 63.200 0.064 0.000 1.104 224 S HN -0.090 nan 8.310 nan 0.000 0.458 225 T N 0.760 115.341 114.554 0.045 0.000 2.956 225 T HA 0.826 5.176 4.350 0.001 0.000 0.312 225 T C -1.377 173.317 174.700 -0.009 0.000 1.151 225 T CA -0.184 61.936 62.100 0.034 0.000 1.024 225 T CB 1.740 70.657 68.868 0.081 0.000 1.140 225 T HN 1.117 nan 8.240 nan 0.000 0.473 226 S N 1.240 116.899 115.700 -0.068 0.000 2.611 226 S HA 0.941 5.412 4.470 0.001 0.000 0.268 226 S C -0.698 173.749 174.600 -0.256 0.000 1.156 226 S CA 0.359 58.481 58.200 -0.129 0.000 0.817 226 S CB 1.404 64.541 63.200 -0.105 0.000 1.122 226 S HN 1.496 nan 8.310 nan 0.000 0.466 227 G N 1.822 110.460 108.800 -0.270 0.000 2.327 227 G HA2 0.238 4.198 3.960 0.001 0.000 0.291 227 G HA3 0.238 4.198 3.960 0.001 0.000 0.291 227 G C -2.195 172.593 174.900 -0.186 0.000 1.290 227 G CA -0.692 44.169 45.100 -0.399 0.000 0.857 227 G HN 0.649 nan 8.290 nan 0.000 0.520 228 N N 0.591 119.242 118.700 -0.081 0.000 2.524 228 N HA 0.335 5.076 4.740 0.001 0.000 0.261 228 N C 1.630 177.160 175.510 0.034 0.000 0.998 228 N CA 0.401 53.481 53.050 0.050 0.000 0.915 228 N CB 1.639 40.244 38.487 0.197 0.000 1.187 228 N HN 0.724 nan 8.380 nan 0.000 0.507 229 T N 0.095 114.630 114.554 -0.031 0.000 2.652 229 T HA -0.149 4.202 4.350 0.001 0.000 0.267 229 T C 1.154 175.778 174.700 -0.126 0.000 1.039 229 T CA 1.244 63.278 62.100 -0.111 0.000 1.153 229 T CB -0.285 68.471 68.868 -0.187 0.000 0.863 229 T HN 0.538 nan 8.240 nan 0.000 0.428 230 H N 0.528 119.611 119.070 0.023 0.000 2.539 230 H HA 0.450 5.007 4.556 0.001 0.000 0.269 230 H C 0.540 175.875 175.328 0.012 0.000 0.980 230 H CA -0.333 55.729 56.048 0.023 0.000 1.152 230 H CB 0.127 29.890 29.762 0.002 0.000 1.407 230 H HN 0.357 nan 8.280 nan 0.000 0.564 231 L N 0.472 121.758 121.223 0.105 0.000 2.325 231 L HA 0.614 4.954 4.340 0.001 0.000 0.279 231 L C 0.244 177.103 176.870 -0.018 0.000 1.054 231 L CA 0.040 54.898 54.840 0.030 0.000 0.804 231 L CB 1.613 43.700 42.059 0.047 0.000 1.200 231 L HN 0.101 nan 8.230 nan 0.000 0.436 232 G N 1.787 110.487 108.800 -0.166 0.000 2.488 232 G HA2 0.389 4.349 3.960 0.001 0.000 0.301 232 G HA3 0.389 4.349 3.960 0.001 0.000 0.301 232 G C 0.213 174.827 174.900 -0.475 0.000 1.339 232 G CA -0.260 44.717 45.100 -0.204 0.000 0.803 232 G HN 0.878 nan 8.290 nan 0.000 0.482 233 G N -0.212 108.421 108.800 -0.279 0.000 2.469 233 G HA2 -0.202 3.759 3.960 0.001 0.000 0.220 233 G HA3 -0.202 3.759 3.960 0.001 0.000 0.220 233 G C 1.630 176.407 174.900 -0.206 0.000 1.136 233 G CA 1.807 46.773 45.100 -0.223 0.000 0.759 233 G HN 0.953 nan 8.290 nan 0.000 0.562 234 Q N 0.087 119.818 119.800 -0.115 0.000 2.297 234 Q HA -0.130 4.210 4.340 0.001 0.000 0.208 234 Q C 1.420 177.356 176.000 -0.107 0.000 0.981 234 Q CA 1.598 57.374 55.803 -0.045 0.000 0.876 234 Q CB -0.291 28.448 28.738 0.002 0.000 0.921 234 Q HN 0.307 nan 8.270 nan 0.000 0.446 235 D N 0.468 120.700 120.400 -0.279 0.000 2.178 235 D HA -0.085 4.555 4.640 0.001 0.000 0.202 235 D C 1.559 177.765 176.300 -0.157 0.000 0.974 235 D CA 0.810 54.659 54.000 -0.252 0.000 0.841 235 D CB -0.207 40.400 40.800 -0.322 0.000 0.953 235 D HN 0.299 nan 8.370 nan 0.000 0.478 236 F N 1.866 121.827 119.950 0.018 0.000 2.134 236 F HA -0.088 4.439 4.527 0.001 0.000 0.299 236 F C 2.117 177.952 175.800 0.059 0.000 1.097 236 F CA 0.525 58.532 58.000 0.012 0.000 1.264 236 F CB -0.971 38.141 39.000 0.187 0.000 1.001 236 F HN -0.106 nan 8.300 nan 0.000 0.479 237 D N -0.291 120.248 120.400 0.233 0.000 2.117 237 D HA -0.138 4.502 4.640 0.001 0.000 0.197 237 D C 2.236 178.577 176.300 0.069 0.000 0.987 237 D CA 1.912 56.008 54.000 0.159 0.000 0.829 237 D CB -0.960 39.912 40.800 0.119 0.000 0.961 237 D HN 0.218 nan 8.370 nan 0.000 0.460 238 T N 1.381 115.953 114.554 0.029 0.000 2.788 238 T HA -0.111 4.239 4.350 0.001 0.000 0.268 238 T C 1.640 176.325 174.700 -0.025 0.000 1.044 238 T CA 0.942 63.039 62.100 -0.004 0.000 1.139 238 T CB -0.129 68.727 68.868 -0.019 0.000 0.867 238 T HN 0.087 nan 8.240 nan 0.000 0.454 239 N N 1.103 119.782 118.700 -0.034 0.000 2.188 239 N HA 0.064 4.805 4.740 0.001 0.000 0.184 239 N C 1.858 177.302 175.510 -0.110 0.000 1.018 239 N CA 0.649 53.652 53.050 -0.078 0.000 0.858 239 N CB -0.433 37.979 38.487 -0.124 0.000 0.989 239 N HN 0.322 nan 8.380 nan 0.000 0.426 240 L N 0.274 121.428 121.223 -0.115 0.000 2.027 240 L HA -0.133 4.208 4.340 0.001 0.000 0.206 240 L C 2.244 178.869 176.870 -0.409 0.000 1.074 240 L CA 0.775 55.443 54.840 -0.286 0.000 0.745 240 L CB -0.504 41.468 42.059 -0.146 0.000 0.898 240 L HN 0.167 nan 8.230 nan 0.000 0.433 241 L N 0.089 121.223 121.223 -0.148 0.000 2.013 241 L HA -0.235 4.105 4.340 0.001 0.000 0.212 241 L C 2.563 179.414 176.870 -0.032 0.000 1.073 241 L CA 1.872 56.684 54.840 -0.047 0.000 0.753 241 L CB -0.642 41.412 42.059 -0.007 0.000 0.890 241 L HN 0.191 nan 8.230 nan 0.000 0.432 242 E N -1.063 119.118 120.200 -0.032 0.000 2.072 242 E HA -0.272 4.079 4.350 0.001 0.000 0.191 242 E C 2.164 178.788 176.600 0.041 0.000 0.985 242 E CA 1.416 57.819 56.400 0.005 0.000 0.801 242 E CB -0.529 29.170 29.700 -0.001 0.000 0.750 242 E HN 0.736 nan 8.360 nan 0.000 0.452 243 H N 0.145 119.155 119.070 -0.099 0.000 2.319 243 H HA -0.150 4.407 4.556 0.001 0.000 0.299 243 H C 1.708 177.111 175.328 0.126 0.000 1.092 243 H CA 1.750 57.761 56.048 -0.062 0.000 1.302 243 H CB -0.219 29.424 29.762 -0.198 0.000 1.373 243 H HN 0.025 nan 8.280 nan 0.000 0.497 244 F N 1.078 121.023 119.950 -0.007 0.000 2.163 244 F HA -0.003 4.525 4.527 0.001 0.000 0.297 244 F C 2.362 178.177 175.800 0.026 0.000 1.094 244 F CA 0.993 58.990 58.000 -0.005 0.000 1.290 244 F CB -0.601 38.324 39.000 -0.124 0.000 1.017 244 F HN 0.171 nan 8.300 nan 0.000 0.483 245 K N 0.331 120.828 120.400 0.163 0.000 2.032 245 K HA -0.169 4.152 4.320 0.001 0.000 0.209 245 K C 2.335 179.043 176.600 0.180 0.000 1.048 245 K CA 1.455 57.823 56.287 0.135 0.000 0.927 245 K CB -0.704 31.831 32.500 0.058 0.000 0.712 245 K HN 0.204 nan 8.250 nan 0.000 0.441 246 A N 1.990 124.881 122.820 0.118 0.000 1.883 246 A HA -0.247 4.074 4.320 0.001 0.000 0.217 246 A C 2.036 179.687 177.584 0.112 0.000 1.186 246 A CA 1.728 53.820 52.037 0.092 0.000 0.624 246 A CB -0.532 18.506 19.000 0.064 0.000 0.822 246 A HN 0.336 nan 8.150 nan 0.000 0.444 247 E N -1.627 118.647 120.200 0.123 0.000 2.058 247 E HA -0.216 4.134 4.350 0.001 0.000 0.194 247 E C 1.822 178.565 176.600 0.237 0.000 0.997 247 E CA 1.465 57.952 56.400 0.146 0.000 0.801 247 E CB -0.290 29.507 29.700 0.161 0.000 0.746 247 E HN 0.687 nan 8.360 nan 0.000 0.450 248 F N 1.923 121.995 119.950 0.202 0.000 2.146 248 F HA -0.142 4.386 4.527 0.001 0.000 0.298 248 F C 2.351 178.222 175.800 0.119 0.000 1.096 248 F CA 1.635 59.764 58.000 0.215 0.000 1.275 248 F CB -0.075 39.106 39.000 0.301 0.000 1.008 248 F HN -0.218 nan 8.300 nan 0.000 0.480 249 K N 0.651 121.110 120.400 0.100 0.000 2.097 249 K HA -0.225 4.095 4.320 0.001 0.000 0.205 249 K C 2.313 178.881 176.600 -0.054 0.000 1.050 249 K CA 1.603 57.871 56.287 -0.032 0.000 0.938 249 K CB -0.288 32.234 32.500 0.037 0.000 0.718 249 K HN 0.272 nan 8.250 nan 0.000 0.442 250 K N 0.992 121.390 120.400 -0.004 0.000 2.057 250 K HA -0.221 4.099 4.320 0.001 0.000 0.207 250 K C 2.108 178.686 176.600 -0.036 0.000 1.049 250 K CA 1.801 58.083 56.287 -0.008 0.000 0.931 250 K CB -0.056 32.456 32.500 0.020 0.000 0.714 250 K HN 0.114 nan 8.250 nan 0.000 0.440 251 K N -0.086 120.282 120.400 -0.054 0.000 2.076 251 K HA -0.064 4.256 4.320 0.001 0.000 0.204 251 K C 1.704 178.230 176.600 -0.123 0.000 1.051 251 K CA 1.766 58.010 56.287 -0.071 0.000 0.949 251 K CB 0.040 32.511 32.500 -0.049 0.000 0.726 251 K HN 0.277 nan 8.250 nan 0.000 0.443 252 T N -4.195 110.217 114.554 -0.237 0.000 3.023 252 T HA 0.266 4.616 4.350 0.001 0.000 0.253 252 T C 1.323 175.910 174.700 -0.188 0.000 1.038 252 T CA 0.352 62.291 62.100 -0.267 0.000 0.962 252 T CB 0.552 69.099 68.868 -0.536 0.000 1.018 252 T HN 0.395 nan 8.240 nan 0.000 0.521 253 G N 1.492 110.202 108.800 -0.150 0.000 2.189 253 G HA2 -0.226 3.734 3.960 0.001 0.000 0.267 253 G HA3 -0.226 3.734 3.960 0.001 0.000 0.267 253 G C -0.086 174.783 174.900 -0.052 0.000 0.975 253 G CA 0.420 45.473 45.100 -0.077 0.000 0.644 253 G HN 0.646 nan 8.290 nan 0.000 0.537 254 L N 0.901 122.057 121.223 -0.111 0.000 2.292 254 L HA 0.544 4.884 4.340 0.001 0.000 0.284 254 L C -0.232 176.666 176.870 0.047 0.000 1.065 254 L CA -0.821 54.043 54.840 0.040 0.000 0.806 254 L CB 1.435 43.587 42.059 0.154 0.000 1.175 254 L HN 0.074 nan 8.230 nan 0.000 0.431 255 D N 3.498 123.927 120.400 0.047 0.000 2.349 255 D HA 0.246 4.886 4.640 0.001 0.000 0.232 255 D C 0.488 176.653 176.300 -0.225 0.000 1.071 255 D CA -0.448 53.537 54.000 -0.024 0.000 0.832 255 D CB 1.632 42.427 40.800 -0.008 0.000 1.086 255 D HN 0.509 nan 8.370 nan 0.000 0.504 256 I N 0.689 121.094 120.570 -0.274 0.000 3.812 256 I HA 0.105 4.276 4.170 0.001 0.000 0.320 256 I C 1.184 177.115 176.117 -0.309 0.000 1.276 256 I CA -0.327 60.633 61.300 -0.567 0.000 1.164 256 I CB 0.196 37.931 38.000 -0.442 0.000 1.009 256 I HN -0.006 nan 8.210 nan 0.000 0.431 257 S N 1.551 117.149 115.700 -0.171 0.000 2.400 257 S HA -0.149 4.321 4.470 0.001 0.000 0.232 257 S C 1.185 175.740 174.600 -0.075 0.000 1.025 257 S CA 1.651 59.795 58.200 -0.094 0.000 0.993 257 S CB -0.289 62.881 63.200 -0.050 0.000 0.808 257 S HN 0.596 nan 8.310 nan 0.000 0.478 258 D N 0.648 121.000 120.400 -0.080 0.000 2.363 258 D HA 0.102 4.742 4.640 0.001 0.000 0.214 258 D C -0.164 176.129 176.300 -0.012 0.000 1.093 258 D CA 0.188 54.172 54.000 -0.028 0.000 0.837 258 D CB 0.139 40.942 40.800 0.006 0.000 0.948 258 D HN 0.278 nan 8.370 nan 0.000 0.507 259 D N 0.701 121.064 120.400 -0.061 0.000 2.472 259 D HA 0.287 4.927 4.640 0.001 0.000 0.234 259 D C 1.025 177.315 176.300 -0.018 0.000 1.088 259 D CA -0.409 53.589 54.000 -0.003 0.000 0.882 259 D CB 1.452 42.252 40.800 0.000 0.000 1.037 259 D HN -0.092 nan 8.370 nan 0.000 0.520 260 A N 4.510 127.335 122.820 0.010 0.000 1.940 260 A HA -0.217 4.103 4.320 0.001 0.000 0.219 260 A C 2.099 179.684 177.584 0.001 0.000 1.176 260 A CA 1.534 53.573 52.037 0.004 0.000 0.631 260 A CB -0.210 18.801 19.000 0.019 0.000 0.814 260 A HN 0.631 nan 8.150 nan 0.000 0.446 261 R N -0.279 120.233 120.500 0.020 0.000 2.066 261 R HA -0.006 4.334 4.340 0.001 0.000 0.232 261 R C 2.254 178.555 176.300 0.001 0.000 1.131 261 R CA 1.680 57.791 56.100 0.018 0.000 0.955 261 R CB -0.595 29.728 30.300 0.039 0.000 0.851 261 R HN 0.338 nan 8.270 nan 0.000 0.432 262 A N 1.324 124.150 122.820 0.009 0.000 1.883 262 A HA -0.156 4.164 4.320 0.001 0.000 0.217 262 A C 2.272 179.795 177.584 -0.102 0.000 1.186 262 A CA 1.665 53.678 52.037 -0.039 0.000 0.624 262 A CB -0.743 18.228 19.000 -0.050 0.000 0.822 262 A HN 0.399 nan 8.150 nan 0.000 0.444 263 L N -1.346 119.822 121.223 -0.090 0.000 2.042 263 L HA -0.214 4.127 4.340 0.001 0.000 0.210 263 L C 2.784 179.617 176.870 -0.061 0.000 1.076 263 L CA 1.810 56.600 54.840 -0.083 0.000 0.749 263 L CB -0.428 41.596 42.059 -0.060 0.000 0.893 263 L HN 0.417 nan 8.230 nan 0.000 0.432 264 R N 0.615 121.090 120.500 -0.042 0.000 2.073 264 R HA -0.145 4.196 4.340 0.001 0.000 0.234 264 R C 2.346 178.623 176.300 -0.039 0.000 1.134 264 R CA 1.619 57.701 56.100 -0.030 0.000 0.952 264 R CB -0.251 30.038 30.300 -0.019 0.000 0.850 264 R HN 0.194 nan 8.270 nan 0.000 0.433 265 R N -0.416 120.053 120.500 -0.052 0.000 2.092 265 R HA -0.079 4.261 4.340 0.001 0.000 0.231 265 R C 2.131 178.374 176.300 -0.095 0.000 1.119 265 R CA 1.300 57.364 56.100 -0.061 0.000 0.970 265 R CB -0.493 29.771 30.300 -0.060 0.000 0.864 265 R HN 0.173 nan 8.270 nan 0.000 0.440 266 L N 1.057 122.196 121.223 -0.140 0.000 2.109 266 L HA -0.063 4.278 4.340 0.001 0.000 0.207 266 L C 2.381 179.215 176.870 -0.060 0.000 1.086 266 L CA 1.574 56.298 54.840 -0.194 0.000 0.760 266 L CB -0.365 41.516 42.059 -0.298 0.000 0.910 266 L HN 0.001 nan 8.230 nan 0.000 0.437 267 R N -1.408 119.074 120.500 -0.030 0.000 2.092 267 R HA -0.137 4.204 4.340 0.001 0.000 0.231 267 R C 1.934 178.254 176.300 0.034 0.000 1.119 267 R CA 1.794 57.906 56.100 0.019 0.000 0.970 267 R CB -0.323 29.982 30.300 0.008 0.000 0.864 267 R HN 0.346 nan 8.270 nan 0.000 0.440 268 T N 0.807 115.366 114.554 0.007 0.000 2.684 268 T HA -0.160 4.191 4.350 0.001 0.000 0.267 268 T C 1.845 176.561 174.700 0.027 0.000 1.036 268 T CA 1.505 63.613 62.100 0.013 0.000 1.148 268 T CB -0.353 68.512 68.868 -0.004 0.000 0.863 268 T HN 0.476 nan 8.240 nan 0.000 0.436 269 A N 1.334 124.162 122.820 0.013 0.000 1.940 269 A HA 0.096 4.416 4.320 0.001 0.000 0.219 269 A C 2.605 180.271 177.584 0.136 0.000 1.176 269 A CA 1.927 53.982 52.037 0.029 0.000 0.631 269 A CB -1.002 17.962 19.000 -0.059 0.000 0.814 269 A HN 0.532 nan 8.150 nan 0.000 0.446 270 A N -0.457 122.488 122.820 0.208 0.000 1.929 270 A HA -0.070 4.250 4.320 0.001 0.000 0.216 270 A C 1.892 179.589 177.584 0.188 0.000 1.176 270 A CA 1.398 53.626 52.037 0.318 0.000 0.628 270 A CB -0.409 18.746 19.000 0.258 0.000 0.816 270 A HN 0.620 nan 8.150 nan 0.000 0.444 271 E N -0.247 120.027 120.200 0.123 0.000 2.077 271 E HA -0.180 4.170 4.350 0.001 0.000 0.193 271 E C 2.303 178.939 176.600 0.059 0.000 0.989 271 E CA 1.140 57.594 56.400 0.091 0.000 0.800 271 E CB -0.164 29.575 29.700 0.065 0.000 0.746 271 E HN 0.523 nan 8.360 nan 0.000 0.452 272 R N 0.417 120.949 120.500 0.054 0.000 2.092 272 R HA -0.074 4.266 4.340 0.001 0.000 0.231 272 R C 2.360 178.676 176.300 0.025 0.000 1.119 272 R CA 1.091 57.209 56.100 0.030 0.000 0.970 272 R CB -0.257 30.059 30.300 0.026 0.000 0.864 272 R HN 0.103 nan 8.270 nan 0.000 0.440 273 A N 1.648 124.509 122.820 0.069 0.000 1.873 273 A HA -0.195 4.126 4.320 0.001 0.000 0.215 273 A C 2.068 179.615 177.584 -0.061 0.000 1.186 273 A CA 1.406 53.483 52.037 0.068 0.000 0.616 273 A CB -0.415 18.720 19.000 0.225 0.000 0.823 273 A HN 0.232 nan 8.150 nan 0.000 0.442 274 K N -0.310 120.028 120.400 -0.105 0.000 2.059 274 K HA -0.230 4.090 4.320 0.001 0.000 0.212 274 K C 2.260 178.702 176.600 -0.263 0.000 1.050 274 K CA 1.817 57.890 56.287 -0.356 0.000 0.927 274 K CB -0.228 32.201 32.500 -0.119 0.000 0.714 274 K HN 0.448 nan 8.250 nan 0.000 0.447 275 R N -0.313 120.122 120.500 -0.109 0.000 2.075 275 R HA -0.060 4.280 4.340 0.001 0.000 0.232 275 R C 2.417 178.667 176.300 -0.083 0.000 1.126 275 R CA 1.785 57.840 56.100 -0.076 0.000 0.963 275 R CB -0.430 29.851 30.300 -0.032 0.000 0.858 275 R HN 0.291 nan 8.270 nan 0.000 0.435 276 T N 1.844 116.356 114.554 -0.071 0.000 2.699 276 T HA -0.123 4.228 4.350 0.001 0.000 0.268 276 T C 1.739 176.394 174.700 -0.076 0.000 1.036 276 T CA 1.135 63.202 62.100 -0.055 0.000 1.147 276 T CB -0.134 68.716 68.868 -0.030 0.000 0.862 276 T HN 0.163 nan 8.240 nan 0.000 0.446 277 L N 0.999 122.143 121.223 -0.133 0.000 2.551 277 L HA 0.028 4.369 4.340 0.001 0.000 0.228 277 L C 2.374 179.157 176.870 -0.145 0.000 1.153 277 L CA 0.432 55.180 54.840 -0.153 0.000 0.851 277 L CB -0.347 41.564 42.059 -0.247 0.000 0.959 277 L HN 0.207 nan 8.230 nan 0.000 0.451 278 S N -1.361 114.256 115.700 -0.139 0.000 2.522 278 S HA -0.035 4.435 4.470 0.001 0.000 0.227 278 S C 1.989 176.555 174.600 -0.057 0.000 0.986 278 S CA 0.744 58.890 58.200 -0.090 0.000 0.929 278 S CB 0.237 63.391 63.200 -0.078 0.000 0.769 278 S HN 0.346 nan 8.310 nan 0.000 0.529 279 S N 0.009 115.679 115.700 -0.051 0.000 2.599 279 S HA 0.277 4.747 4.470 0.001 0.000 0.236 279 S C 0.594 175.178 174.600 -0.026 0.000 1.077 279 S CA 0.049 58.229 58.200 -0.034 0.000 0.906 279 S CB 0.569 63.752 63.200 -0.029 0.000 0.804 279 S HN 0.420 nan 8.310 nan 0.000 0.497 280 V N -0.222 119.676 119.914 -0.028 0.000 3.164 280 V HA 0.705 4.825 4.120 0.001 0.000 0.313 280 V C 0.701 176.787 176.094 -0.013 0.000 1.188 280 V CA -0.125 62.166 62.300 -0.016 0.000 1.058 280 V CB 1.156 32.972 31.823 -0.011 0.000 1.110 280 V HN 0.212 nan 8.190 nan 0.000 0.453 281 T N -2.886 111.668 114.554 -0.000 0.000 3.054 281 T HA 0.316 4.667 4.350 0.001 0.000 0.255 281 T C 0.424 175.139 174.700 0.025 0.000 1.035 281 T CA 0.245 62.352 62.100 0.012 0.000 0.941 281 T CB 0.083 68.960 68.868 0.016 0.000 1.026 281 T HN 0.901 nan 8.240 nan 0.000 0.533 282 Q N 0.298 120.111 119.800 0.021 0.000 2.435 282 Q HA 0.510 4.850 4.340 0.001 0.000 0.282 282 Q C -2.063 173.954 176.000 0.029 0.000 1.020 282 Q CA -0.275 55.549 55.803 0.035 0.000 0.820 282 Q CB 2.500 31.258 28.738 0.034 0.000 1.436 282 Q HN 0.224 nan 8.270 nan 0.000 0.395 283 T N 0.870 115.450 114.554 0.043 0.000 2.942 283 T HA 0.353 4.704 4.350 0.001 0.000 0.327 283 T C -1.052 173.675 174.700 0.044 0.000 1.360 283 T CA -0.080 62.042 62.100 0.036 0.000 1.055 283 T CB 1.693 70.581 68.868 0.034 0.000 1.261 283 T HN 0.582 nan 8.240 nan 0.000 0.485 284 T N 2.075 116.641 114.554 0.020 0.000 2.860 284 T HA 0.599 4.949 4.350 0.001 0.000 0.299 284 T C -0.667 174.034 174.700 0.001 0.000 1.045 284 T CA -0.233 61.867 62.100 -0.000 0.000 1.071 284 T CB 0.184 69.041 68.868 -0.017 0.000 0.985 284 T HN 0.456 nan 8.240 nan 0.000 0.537 285 V N 4.587 124.480 119.914 -0.036 0.000 2.525 285 V HA 0.512 4.633 4.120 0.001 0.000 0.299 285 V C -0.523 175.560 176.094 -0.018 0.000 1.034 285 V CA -0.729 61.547 62.300 -0.041 0.000 0.863 285 V CB 1.683 33.408 31.823 -0.163 0.000 0.999 285 V HN 0.948 nan 8.190 nan 0.000 0.423 286 E N 3.075 123.294 120.200 0.033 0.000 2.272 286 E HA 0.766 5.117 4.350 0.001 0.000 0.269 286 E C -1.592 175.062 176.600 0.090 0.000 0.877 286 E CA -0.727 55.713 56.400 0.067 0.000 0.755 286 E CB 3.059 32.761 29.700 0.005 0.000 1.192 286 E HN 0.429 nan 8.360 nan 0.000 0.422 287 V N 1.996 121.993 119.914 0.139 0.000 2.525 287 V HA 0.195 4.315 4.120 0.001 0.000 0.299 287 V C -0.831 175.291 176.094 0.046 0.000 1.034 287 V CA -0.896 61.428 62.300 0.039 0.000 0.863 287 V CB 1.835 33.620 31.823 -0.064 0.000 0.999 287 V HN 0.719 nan 8.190 nan 0.000 0.423 288 D N 2.664 123.080 120.400 0.026 0.000 2.351 288 D HA 0.333 4.973 4.640 0.001 0.000 0.251 288 D C 0.695 177.017 176.300 0.037 0.000 1.137 288 D CA 0.759 54.779 54.000 0.032 0.000 0.879 288 D CB 0.860 41.672 40.800 0.020 0.000 1.181 288 D HN 0.777 nan 8.370 nan 0.000 0.448 289 S N 2.347 118.082 115.700 0.058 0.000 3.608 289 S HA -0.204 4.266 4.470 0.001 0.000 0.382 289 S C 0.833 175.481 174.600 0.079 0.000 0.945 289 S CA 0.250 58.492 58.200 0.070 0.000 1.256 289 S CB -1.091 62.135 63.200 0.043 0.000 0.913 289 S HN 0.572 nan 8.310 nan 0.000 0.518 290 L N 1.208 122.480 121.223 0.081 0.000 2.017 290 L HA 0.411 4.751 4.340 0.001 0.000 0.208 290 L C 0.367 177.367 176.870 0.217 0.000 1.073 290 L CA 2.214 57.067 54.840 0.022 0.000 0.745 290 L CB -0.029 41.867 42.059 -0.272 0.000 0.894 290 L HN 0.689 nan 8.230 nan 0.000 0.432 291 F N -0.650 119.382 119.950 0.136 0.000 2.635 291 F HA 0.259 4.786 4.527 0.001 0.000 0.314 291 F C -0.191 175.725 175.800 0.194 0.000 1.119 291 F CA -1.264 56.847 58.000 0.184 0.000 1.000 291 F CB 0.654 39.826 39.000 0.288 0.000 1.278 291 F HN 0.081 nan 8.300 nan 0.000 0.446 292 D N 4.008 124.114 120.400 -0.491 0.000 2.701 292 D HA -0.150 4.490 4.640 0.001 0.000 0.235 292 D C 1.158 177.401 176.300 -0.094 0.000 1.155 292 D CA 2.418 56.209 54.000 -0.350 0.000 0.649 292 D CB -0.963 39.614 40.800 -0.372 0.000 1.050 292 D HN 1.551 nan 8.370 nan 0.000 0.425 293 G N -0.840 107.940 108.800 -0.033 0.000 2.234 293 G HA2 -0.328 3.632 3.960 0.001 0.000 0.260 293 G HA3 -0.328 3.632 3.960 0.001 0.000 0.260 293 G C 0.025 174.971 174.900 0.076 0.000 0.987 293 G CA 0.486 45.595 45.100 0.016 0.000 0.625 293 G HN 0.480 nan 8.290 nan 0.000 0.532 294 E N 2.044 122.337 120.200 0.155 0.000 2.229 294 E HA 0.362 4.713 4.350 0.001 0.000 0.283 294 E C -0.288 176.490 176.600 0.297 0.000 1.030 294 E CA -0.454 56.087 56.400 0.235 0.000 0.836 294 E CB 0.847 30.732 29.700 0.309 0.000 1.068 294 E HN 0.332 nan 8.360 nan 0.000 0.401 295 D N 1.594 122.115 120.400 0.202 0.000 2.414 295 D HA 0.035 4.675 4.640 0.001 0.000 0.242 295 D C -0.327 176.122 176.300 0.250 0.000 1.129 295 D CA 0.124 54.223 54.000 0.165 0.000 0.885 295 D CB 0.296 41.146 40.800 0.083 0.000 1.198 295 D HN 0.269 nan 8.370 nan 0.000 0.437 296 F N 1.541 121.489 119.950 -0.004 0.000 2.410 296 F HA 0.298 4.826 4.527 0.001 0.000 0.349 296 F C 0.006 175.767 175.800 -0.065 0.000 1.117 296 F CA -0.504 57.458 58.000 -0.063 0.000 1.104 296 F CB 0.913 39.712 39.000 -0.334 0.000 1.122 296 F HN 0.203 nan 8.300 nan 0.000 0.483 297 E N 4.806 124.547 120.200 -0.766 0.000 2.304 297 E HA 0.487 4.838 4.350 0.001 0.000 0.277 297 E C -1.804 174.343 176.600 -0.755 0.000 0.898 297 E CA -0.475 55.562 56.400 -0.605 0.000 0.764 297 E CB 1.838 31.387 29.700 -0.251 0.000 1.216 297 E HN 0.681 nan 8.360 nan 0.000 0.419 298 S N 2.057 117.405 115.700 -0.588 0.000 2.776 298 S HA 0.775 5.245 4.470 0.001 0.000 0.292 298 S C -1.572 172.956 174.600 -0.120 0.000 1.187 298 S CA -0.157 57.841 58.200 -0.338 0.000 0.834 298 S CB 1.513 64.506 63.200 -0.345 0.000 1.199 298 S HN 0.629 nan 8.310 nan 0.000 0.514 299 S N 0.516 116.226 115.700 0.015 0.000 2.618 299 S HA 0.882 5.352 4.470 0.001 0.000 0.277 299 S C -1.739 172.981 174.600 0.201 0.000 1.138 299 S CA -0.729 57.520 58.200 0.082 0.000 0.844 299 S CB 1.544 64.774 63.200 0.049 0.000 1.127 299 S HN 0.870 nan 8.310 nan 0.000 0.474 300 L N 1.548 122.888 121.223 0.195 0.000 2.493 300 L HA 0.688 5.028 4.340 0.001 0.000 0.265 300 L C -0.280 176.684 176.870 0.158 0.000 0.954 300 L CA 0.077 55.063 54.840 0.244 0.000 0.844 300 L CB 2.201 44.483 42.059 0.371 0.000 1.302 300 L HN 1.138 nan 8.230 nan 0.000 0.405 301 T N 0.256 114.894 114.554 0.139 0.000 2.934 301 T HA 0.394 4.744 4.350 0.001 0.000 0.283 301 T C 1.060 175.839 174.700 0.132 0.000 1.005 301 T CA -0.389 61.774 62.100 0.105 0.000 1.041 301 T CB 1.479 70.397 68.868 0.082 0.000 1.042 301 T HN 0.765 nan 8.240 nan 0.000 0.505 302 R N 0.699 121.261 120.500 0.103 0.000 2.103 302 R HA -0.131 4.210 4.340 0.001 0.000 0.242 302 R C 2.471 178.877 176.300 0.176 0.000 1.142 302 R CA 1.728 57.910 56.100 0.138 0.000 0.960 302 R CB -1.032 29.313 30.300 0.076 0.000 0.858 302 R HN 0.847 nan 8.270 nan 0.000 0.439 303 A N 0.859 123.744 122.820 0.108 0.000 1.883 303 A HA -0.216 4.104 4.320 0.001 0.000 0.217 303 A C 2.165 179.789 177.584 0.066 0.000 1.186 303 A CA 1.708 53.792 52.037 0.079 0.000 0.624 303 A CB -0.531 18.498 19.000 0.050 0.000 0.822 303 A HN 0.297 nan 8.150 nan 0.000 0.444 304 R N -0.972 119.571 120.500 0.071 0.000 2.075 304 R HA -0.082 4.258 4.340 0.001 0.000 0.232 304 R C 1.756 178.054 176.300 -0.003 0.000 1.126 304 R CA 1.749 57.860 56.100 0.019 0.000 0.963 304 R CB -1.072 29.247 30.300 0.033 0.000 0.858 304 R HN 0.496 nan 8.270 nan 0.000 0.435 305 F N 1.518 121.446 119.950 -0.036 0.000 2.095 305 F HA -0.174 4.354 4.527 0.001 0.000 0.298 305 F C 1.672 177.454 175.800 -0.031 0.000 1.104 305 F CA 2.111 60.088 58.000 -0.037 0.000 1.232 305 F CB -0.253 38.764 39.000 0.028 0.000 0.987 305 F HN 0.158 nan 8.300 nan 0.000 0.475 306 E N -0.301 119.899 120.200 -0.001 0.000 2.051 306 E HA -0.272 4.079 4.350 0.001 0.000 0.192 306 E C 1.886 178.380 176.600 -0.177 0.000 0.991 306 E CA 1.492 57.886 56.400 -0.012 0.000 0.799 306 E CB -0.411 29.377 29.700 0.147 0.000 0.748 306 E HN 0.455 nan 8.360 nan 0.000 0.449 307 D N 0.689 121.011 120.400 -0.131 0.000 2.123 307 D HA -0.144 4.497 4.640 0.001 0.000 0.196 307 D C 1.839 177.994 176.300 -0.242 0.000 0.992 307 D CA 0.860 54.772 54.000 -0.148 0.000 0.833 307 D CB -0.048 40.692 40.800 -0.100 0.000 0.954 307 D HN 0.075 nan 8.370 nan 0.000 0.455 308 L N -0.150 120.880 121.223 -0.322 0.000 2.265 308 L HA -0.048 4.293 4.340 0.001 0.000 0.215 308 L C 1.151 177.758 176.870 -0.439 0.000 1.117 308 L CA 0.745 55.368 54.840 -0.362 0.000 0.782 308 L CB -0.186 41.629 42.059 -0.407 0.000 0.914 308 L HN 0.101 nan 8.230 nan 0.000 0.441 309 N N -0.780 117.528 118.700 -0.654 0.000 2.282 309 N HA 0.197 4.937 4.740 0.001 0.000 0.240 309 N C 1.416 176.444 175.510 -0.803 0.000 1.182 309 N CA 0.572 53.098 53.050 -0.873 0.000 0.874 309 N CB 0.865 38.400 38.487 -1.588 0.000 1.126 309 N HN 0.107 nan 8.380 nan 0.000 0.516 310 A N 1.478 124.045 122.820 -0.422 0.000 1.881 310 A HA -0.236 4.085 4.320 0.001 0.000 0.219 310 A C 2.328 179.826 177.584 -0.143 0.000 1.215 310 A CA 2.446 54.358 52.037 -0.208 0.000 0.648 310 A CB -0.783 18.143 19.000 -0.123 0.000 0.832 310 A HN 0.325 nan 8.150 nan 0.000 0.455 311 A N -1.369 121.370 122.820 -0.135 0.000 1.873 311 A HA 0.039 4.360 4.320 0.001 0.000 0.215 311 A C 2.068 179.635 177.584 -0.029 0.000 1.186 311 A CA 1.750 53.751 52.037 -0.061 0.000 0.616 311 A CB -0.599 18.367 19.000 -0.057 0.000 0.823 311 A HN 0.422 nan 8.150 nan 0.000 0.442 312 L N -1.196 119.980 121.223 -0.077 0.000 1.990 312 L HA -0.155 4.185 4.340 0.001 0.000 0.213 312 L C 2.395 179.357 176.870 0.153 0.000 1.072 312 L CA 1.765 56.622 54.840 0.028 0.000 0.755 312 L CB -1.341 40.752 42.059 0.056 0.000 0.889 312 L HN 0.401 nan 8.230 nan 0.000 0.432 313 F N 0.090 120.026 119.950 -0.024 0.000 2.075 313 F HA -0.221 4.307 4.527 0.001 0.000 0.297 313 F C 2.556 178.348 175.800 -0.013 0.000 1.113 313 F CA 1.294 59.251 58.000 -0.072 0.000 1.218 313 F CB -1.151 37.752 39.000 -0.162 0.000 0.984 313 F HN 0.106 nan 8.300 nan 0.000 0.472 314 K N 0.548 121.064 120.400 0.192 0.000 2.074 314 K HA -0.216 4.104 4.320 0.001 0.000 0.209 314 K C 2.290 178.958 176.600 0.113 0.000 1.048 314 K CA 1.857 58.213 56.287 0.116 0.000 0.926 314 K CB -0.284 32.259 32.500 0.071 0.000 0.713 314 K HN 0.300 nan 8.250 nan 0.000 0.444 315 S N -0.219 115.550 115.700 0.115 0.000 2.465 315 S HA -0.153 4.317 4.470 0.001 0.000 0.241 315 S C 1.828 176.539 174.600 0.186 0.000 1.000 315 S CA 1.664 59.938 58.200 0.123 0.000 0.964 315 S CB -0.897 62.367 63.200 0.107 0.000 0.763 315 S HN 0.535 nan 8.310 nan 0.000 0.512 316 T N 0.441 115.117 114.554 0.203 0.000 2.962 316 T HA 0.153 4.503 4.350 0.001 0.000 0.270 316 T C 1.682 176.632 174.700 0.416 0.000 1.088 316 T CA 0.800 63.081 62.100 0.302 0.000 1.127 316 T CB -0.683 68.311 68.868 0.209 0.000 0.883 316 T HN 0.447 nan 8.240 nan 0.000 0.493 317 L N 0.401 121.740 121.223 0.193 0.000 2.376 317 L HA 0.057 4.397 4.340 0.001 0.000 0.219 317 L C 2.777 179.631 176.870 -0.026 0.000 1.133 317 L CA 0.964 55.808 54.840 0.007 0.000 0.816 317 L CB -0.553 41.435 42.059 -0.118 0.000 0.933 317 L HN 0.355 nan 8.230 nan 0.000 0.449 318 E N 0.559 120.799 120.200 0.066 0.000 2.038 318 E HA -0.215 4.135 4.350 0.001 0.000 0.195 318 E C -0.656 175.951 176.600 0.013 0.000 1.000 318 E CA 1.367 57.790 56.400 0.038 0.000 0.803 318 E CB -0.845 28.893 29.700 0.063 0.000 0.750 318 E HN 0.452 nan 8.360 nan 0.000 0.448 319 P HA -0.068 nan 4.420 nan 0.000 0.225 319 P C 1.299 178.574 177.300 -0.042 0.000 1.156 319 P CA 0.711 63.776 63.100 -0.058 0.000 0.787 319 P CB 0.147 31.710 31.700 -0.228 0.000 0.802 320 V N 0.450 120.359 119.914 -0.007 0.000 2.295 320 V HA -0.244 3.876 4.120 0.001 0.000 0.246 320 V C 2.247 178.310 176.094 -0.052 0.000 1.049 320 V CA 1.864 64.156 62.300 -0.015 0.000 1.024 320 V CB -1.271 30.483 31.823 -0.114 0.000 0.648 320 V HN 0.168 nan 8.190 nan 0.000 0.447 321 E N -0.194 119.936 120.200 -0.116 0.000 2.077 321 E HA -0.299 4.052 4.350 0.001 0.000 0.193 321 E C 2.275 178.894 176.600 0.032 0.000 0.989 321 E CA 1.409 57.806 56.400 -0.004 0.000 0.800 321 E CB -0.162 29.541 29.700 0.006 0.000 0.746 321 E HN 0.518 nan 8.360 nan 0.000 0.452 322 Q N 0.667 120.473 119.800 0.010 0.000 2.050 322 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 322 Q C 2.112 178.128 176.000 0.025 0.000 0.980 322 Q CA 1.196 57.007 55.803 0.013 0.000 0.840 322 Q CB -0.278 28.456 28.738 -0.006 0.000 0.898 322 Q HN 0.113 nan 8.270 nan 0.000 0.424 323 V N 0.109 120.040 119.914 0.028 0.000 2.295 323 V HA -0.273 3.847 4.120 0.001 0.000 0.246 323 V C 2.209 178.348 176.094 0.074 0.000 1.049 323 V CA 1.803 64.132 62.300 0.047 0.000 1.024 323 V CB -0.465 31.388 31.823 0.049 0.000 0.648 323 V HN 0.389 nan 8.190 nan 0.000 0.447 324 L N -0.382 120.898 121.223 0.095 0.000 1.989 324 L HA -0.234 4.107 4.340 0.001 0.000 0.211 324 L C 2.613 179.524 176.870 0.070 0.000 1.071 324 L CA 2.142 57.043 54.840 0.103 0.000 0.749 324 L CB -0.823 41.322 42.059 0.143 0.000 0.890 324 L HN 0.282 nan 8.230 nan 0.000 0.431 325 K N 0.263 120.700 120.400 0.062 0.000 2.001 325 K HA -0.257 4.064 4.320 0.001 0.000 0.214 325 K C 1.764 178.386 176.600 0.037 0.000 1.050 325 K CA 2.334 58.648 56.287 0.044 0.000 0.934 325 K CB -0.192 32.331 32.500 0.038 0.000 0.718 325 K HN 0.264 nan 8.250 nan 0.000 0.443 326 D N -0.055 120.368 120.400 0.037 0.000 2.117 326 D HA -0.132 4.508 4.640 0.001 0.000 0.197 326 D C 1.610 177.934 176.300 0.039 0.000 0.987 326 D CA 1.414 55.434 54.000 0.033 0.000 0.829 326 D CB -0.167 40.651 40.800 0.031 0.000 0.961 326 D HN 0.384 nan 8.370 nan 0.000 0.460 327 A N 0.174 123.025 122.820 0.050 0.000 2.167 327 A HA -0.043 4.277 4.320 0.001 0.000 0.214 327 A C 0.620 178.229 177.584 0.042 0.000 1.151 327 A CA 0.315 52.386 52.037 0.057 0.000 0.735 327 A CB -0.293 18.757 19.000 0.084 0.000 0.802 327 A HN 0.222 nan 8.150 nan 0.000 0.467 328 K N -0.758 119.661 120.400 0.033 0.000 3.150 328 K HA -0.130 4.190 4.320 0.001 0.000 0.267 328 K C -0.843 175.760 176.600 0.006 0.000 1.028 328 K CA 0.764 57.063 56.287 0.020 0.000 0.753 328 K CB -1.609 30.901 32.500 0.017 0.000 1.288 328 K HN 0.430 nan 8.250 nan 0.000 0.473 329 I N 0.903 121.477 120.570 0.007 0.000 2.533 329 I HA 0.151 4.321 4.170 0.001 0.000 0.290 329 I C 0.894 177.014 176.117 0.005 0.000 1.056 329 I CA -0.557 60.722 61.300 -0.034 0.000 1.057 329 I CB 1.961 39.920 38.000 -0.068 0.000 1.240 329 I HN 0.216 nan 8.210 nan 0.000 0.423 330 S N 4.939 120.633 115.700 -0.010 0.000 2.616 330 S HA 0.298 4.768 4.470 0.001 0.000 0.277 330 S C 1.081 175.716 174.600 0.059 0.000 1.234 330 S CA -0.691 57.519 58.200 0.017 0.000 1.028 330 S CB 1.687 64.883 63.200 -0.007 0.000 0.988 330 S HN 0.768 nan 8.310 nan 0.000 0.522 331 K N 0.938 121.384 120.400 0.076 0.000 2.211 331 K HA -0.153 4.167 4.320 0.001 0.000 0.204 331 K C 1.936 178.663 176.600 0.212 0.000 1.047 331 K CA 1.852 58.254 56.287 0.193 0.000 0.935 331 K CB -0.692 31.746 32.500 -0.103 0.000 0.728 331 K HN 0.664 nan 8.250 nan 0.000 0.452 332 S N 0.915 116.661 115.700 0.076 0.000 2.423 332 S HA -0.145 4.325 4.470 0.001 0.000 0.231 332 S C 1.867 176.495 174.600 0.047 0.000 1.014 332 S CA 0.763 58.997 58.200 0.057 0.000 0.965 332 S CB -0.187 63.020 63.200 0.011 0.000 0.785 332 S HN 0.499 nan 8.310 nan 0.000 0.495 333 Q N 0.158 119.972 119.800 0.022 0.000 2.488 333 Q HA 0.181 4.521 4.340 0.001 0.000 0.211 333 Q C -0.176 175.834 176.000 0.017 0.000 0.967 333 Q CA 0.175 55.966 55.803 -0.020 0.000 0.926 333 Q CB -0.081 28.567 28.738 -0.151 0.000 0.992 333 Q HN 0.503 nan 8.270 nan 0.000 0.506 334 I N 1.814 122.424 120.570 0.066 0.000 2.452 334 I HA -0.069 4.101 4.170 0.001 0.000 0.287 334 I C 0.785 176.892 176.117 -0.017 0.000 1.079 334 I CA 0.499 61.829 61.300 0.049 0.000 1.387 334 I CB 0.751 38.778 38.000 0.045 0.000 1.404 334 I HN 0.116 nan 8.210 nan 0.000 0.522 335 D N 4.428 124.825 120.400 -0.006 0.000 2.262 335 D HA 0.035 4.676 4.640 0.001 0.000 0.212 335 D C 0.163 176.408 176.300 -0.091 0.000 0.964 335 D CA 0.957 54.937 54.000 -0.033 0.000 0.875 335 D CB 0.798 41.593 40.800 -0.008 0.000 0.996 335 D HN 0.535 nan 8.370 nan 0.000 0.497 336 E N -0.297 119.833 120.200 -0.117 0.000 2.314 336 E HA 0.406 4.756 4.350 0.001 0.000 0.272 336 E C -1.244 175.226 176.600 -0.216 0.000 0.884 336 E CA -0.561 55.739 56.400 -0.167 0.000 0.753 336 E CB 3.369 32.982 29.700 -0.144 0.000 1.213 336 E HN -0.290 nan 8.360 nan 0.000 0.432 337 V N 2.766 122.517 119.914 -0.271 0.000 2.378 337 V HA 0.432 4.552 4.120 0.001 0.000 0.288 337 V C -0.696 175.270 176.094 -0.212 0.000 1.016 337 V CA -0.830 61.315 62.300 -0.258 0.000 0.840 337 V CB 1.492 33.088 31.823 -0.379 0.000 0.994 337 V HN 0.441 nan 8.190 nan 0.000 0.431 338 V N 6.439 126.264 119.914 -0.148 0.000 2.398 338 V HA 0.466 4.587 4.120 0.001 0.000 0.286 338 V C -0.070 176.020 176.094 -0.007 0.000 1.026 338 V CA -0.531 61.656 62.300 -0.188 0.000 0.868 338 V CB 1.779 33.502 31.823 -0.166 0.000 0.982 338 V HN 0.634 nan 8.190 nan 0.000 0.443 339 L N 5.625 126.848 121.223 0.000 0.000 2.275 339 L HA 0.680 5.021 4.340 0.001 0.000 0.288 339 L C -0.624 176.339 176.870 0.154 0.000 1.046 339 L CA -0.502 54.412 54.840 0.123 0.000 0.805 339 L CB 1.622 43.721 42.059 0.067 0.000 1.193 339 L HN 0.364 nan 8.230 nan 0.000 0.426 340 V N 1.394 121.424 119.914 0.194 0.000 2.789 340 V HA 0.876 4.997 4.120 0.001 0.000 0.311 340 V C 0.128 176.314 176.094 0.153 0.000 1.073 340 V CA -0.588 61.803 62.300 0.151 0.000 0.921 340 V CB 1.755 33.654 31.823 0.127 0.000 1.009 340 V HN 0.983 nan 8.190 nan 0.000 0.426 341 G N 2.588 111.458 108.800 0.116 0.000 3.039 341 G HA2 0.186 4.146 3.960 0.001 0.000 0.686 341 G HA3 0.186 4.146 3.960 0.001 0.000 0.686 341 G C 0.728 175.693 174.900 0.108 0.000 1.066 341 G CA -0.065 45.101 45.100 0.110 0.000 0.774 341 G HN 1.497 nan 8.290 nan 0.000 0.591 342 G N 0.583 109.432 108.800 0.081 0.000 2.475 342 G HA2 -0.068 3.892 3.960 0.001 0.000 0.220 342 G HA3 -0.068 3.892 3.960 0.001 0.000 0.220 342 G C 2.061 177.024 174.900 0.105 0.000 1.125 342 G CA 2.039 47.181 45.100 0.069 0.000 0.755 342 G HN 1.402 nan 8.290 nan 0.000 0.565 343 S N 0.352 116.147 115.700 0.158 0.000 2.447 343 S HA -0.116 4.354 4.470 0.001 0.000 0.233 343 S C 2.553 177.254 174.600 0.168 0.000 1.006 343 S CA 1.605 59.944 58.200 0.232 0.000 0.957 343 S CB -0.392 63.030 63.200 0.371 0.000 0.773 343 S HN 0.744 nan 8.310 nan 0.000 0.507 344 T N 0.333 114.982 114.554 0.159 0.000 3.098 344 T HA 0.028 4.378 4.350 0.001 0.000 0.266 344 T C 1.394 176.116 174.700 0.037 0.000 1.145 344 T CA 0.540 62.715 62.100 0.125 0.000 1.092 344 T CB -0.300 68.678 68.868 0.183 0.000 0.908 344 T HN 0.324 nan 8.240 nan 0.000 0.526 345 R N 0.182 120.702 120.500 0.034 0.000 2.276 345 R HA 0.308 4.649 4.340 0.001 0.000 0.203 345 R C 0.380 176.658 176.300 -0.037 0.000 1.017 345 R CA 0.079 56.178 56.100 -0.001 0.000 1.010 345 R CB -0.242 30.062 30.300 0.006 0.000 0.900 345 R HN 0.466 nan 8.270 nan 0.000 0.469 346 I N 2.679 123.216 120.570 -0.055 0.000 2.587 346 I HA -0.002 4.168 4.170 0.001 0.000 0.284 346 I C -1.470 174.551 176.117 -0.160 0.000 1.134 346 I CA -1.643 59.592 61.300 -0.109 0.000 1.410 346 I CB 1.055 38.953 38.000 -0.170 0.000 1.392 346 I HN -0.201 nan 8.210 nan 0.000 0.545 347 P HA -0.220 nan 4.420 nan 0.000 0.216 347 P C 1.509 178.718 177.300 -0.153 0.000 1.153 347 P CA 1.209 64.245 63.100 -0.106 0.000 0.858 347 P CB 0.197 31.859 31.700 -0.064 0.000 0.789 348 K N -0.165 120.107 120.400 -0.214 0.000 2.097 348 K HA -0.103 4.217 4.320 0.001 0.000 0.206 348 K C 1.763 178.148 176.600 -0.358 0.000 1.049 348 K CA 1.302 57.425 56.287 -0.274 0.000 0.933 348 K CB -1.091 31.204 32.500 -0.342 0.000 0.717 348 K HN -0.105 nan 8.250 nan 0.000 0.442 349 V N 1.147 120.769 119.914 -0.487 0.000 2.358 349 V HA -0.245 3.876 4.120 0.001 0.000 0.246 349 V C 2.298 178.228 176.094 -0.275 0.000 1.047 349 V CA 1.928 63.988 62.300 -0.399 0.000 1.035 349 V CB -0.515 31.093 31.823 -0.359 0.000 0.658 349 V HN 0.421 nan 8.190 nan 0.000 0.452 350 Q N -0.189 119.483 119.800 -0.214 0.000 2.119 350 Q HA -0.249 4.092 4.340 0.001 0.000 0.201 350 Q C 2.316 178.241 176.000 -0.124 0.000 0.972 350 Q CA 1.608 57.312 55.803 -0.164 0.000 0.847 350 Q CB -0.187 28.483 28.738 -0.114 0.000 0.903 350 Q HN 0.474 nan 8.270 nan 0.000 0.433 351 K N 1.368 121.699 120.400 -0.114 0.000 2.025 351 K HA -0.101 4.220 4.320 0.001 0.000 0.207 351 K C 1.811 178.381 176.600 -0.050 0.000 1.049 351 K CA 1.101 57.347 56.287 -0.069 0.000 0.933 351 K CB -0.379 32.084 32.500 -0.062 0.000 0.714 351 K HN 0.110 nan 8.250 nan 0.000 0.438 352 L N 0.246 121.425 121.223 -0.074 0.000 2.042 352 L HA -0.183 4.157 4.340 0.001 0.000 0.210 352 L C 2.320 179.190 176.870 -0.001 0.000 1.076 352 L CA 0.837 55.658 54.840 -0.033 0.000 0.749 352 L CB -0.484 41.545 42.059 -0.049 0.000 0.893 352 L HN 0.204 nan 8.230 nan 0.000 0.432 353 L N -1.160 120.022 121.223 -0.068 0.000 2.072 353 L HA -0.135 4.206 4.340 0.001 0.000 0.205 353 L C 2.727 179.701 176.870 0.172 0.000 1.079 353 L CA 1.693 56.524 54.840 -0.015 0.000 0.752 353 L CB -0.470 41.430 42.059 -0.265 0.000 0.906 353 L HN 0.148 nan 8.230 nan 0.000 0.436 354 S N -0.844 114.901 115.700 0.074 0.000 2.368 354 S HA -0.185 4.286 4.470 0.001 0.000 0.224 354 S C 1.676 176.347 174.600 0.118 0.000 1.029 354 S CA 1.448 59.709 58.200 0.102 0.000 0.988 354 S CB -0.357 62.857 63.200 0.023 0.000 0.838 354 S HN 0.527 nan 8.310 nan 0.000 0.462 355 D N 0.514 120.957 120.400 0.072 0.000 2.123 355 D HA -0.108 4.532 4.640 0.001 0.000 0.196 355 D C 1.504 177.828 176.300 0.040 0.000 0.992 355 D CA 1.030 55.057 54.000 0.046 0.000 0.833 355 D CB -0.556 40.262 40.800 0.031 0.000 0.954 355 D HN 0.535 nan 8.370 nan 0.000 0.455 356 F N 0.043 119.947 119.950 -0.076 0.000 2.171 356 F HA -0.125 4.402 4.527 0.001 0.000 0.300 356 F C 1.226 176.834 175.800 -0.320 0.000 1.090 356 F CA 1.024 58.896 58.000 -0.213 0.000 1.293 356 F CB -0.095 38.734 39.000 -0.285 0.000 1.013 356 F HN -0.177 nan 8.300 nan 0.000 0.486 357 F N 1.545 121.518 119.950 0.038 0.000 2.798 357 F HA 0.184 4.711 4.527 0.001 0.000 0.291 357 F C 0.291 176.052 175.800 -0.065 0.000 1.174 357 F CA -0.550 57.428 58.000 -0.036 0.000 1.392 357 F CB -0.934 38.103 39.000 0.063 0.000 0.966 357 F HN -0.079 nan 8.300 nan 0.000 0.509 358 D N 0.761 121.165 120.400 0.007 0.000 2.689 358 D HA -0.211 4.429 4.640 0.001 0.000 0.237 358 D C 1.487 177.802 176.300 0.025 0.000 1.148 358 D CA 1.278 55.272 54.000 -0.011 0.000 0.656 358 D CB -1.127 39.649 40.800 -0.040 0.000 1.050 358 D HN 0.698 nan 8.370 nan 0.000 0.426 359 G N -0.070 108.757 108.800 0.044 0.000 2.157 359 G HA2 -0.371 3.589 3.960 0.001 0.000 0.248 359 G HA3 -0.371 3.589 3.960 0.001 0.000 0.248 359 G C 0.384 175.303 174.900 0.032 0.000 0.979 359 G CA 0.515 45.633 45.100 0.030 0.000 0.650 359 G HN 0.576 nan 8.290 nan 0.000 0.529 360 K N 0.652 121.089 120.400 0.061 0.000 2.489 360 K HA 0.183 4.503 4.320 0.001 0.000 0.278 360 K C 0.416 177.008 176.600 -0.012 0.000 1.000 360 K CA 0.091 56.391 56.287 0.021 0.000 1.012 360 K CB 0.237 32.746 32.500 0.015 0.000 0.903 360 K HN 0.173 nan 8.250 nan 0.000 0.485 361 Q N 3.177 122.954 119.800 -0.039 0.000 2.293 361 Q HA 0.227 4.568 4.340 0.001 0.000 0.251 361 Q C -0.223 175.722 176.000 -0.091 0.000 0.930 361 Q CA -0.135 55.636 55.803 -0.053 0.000 0.893 361 Q CB 0.896 29.608 28.738 -0.044 0.000 1.215 361 Q HN 0.480 nan 8.270 nan 0.000 0.425 362 L N 1.728 122.893 121.223 -0.096 0.000 2.343 362 L HA 0.299 4.640 4.340 0.001 0.000 0.275 362 L C 0.465 177.241 176.870 -0.157 0.000 1.056 362 L CA -0.927 53.831 54.840 -0.136 0.000 0.804 362 L CB 0.718 42.704 42.059 -0.121 0.000 1.203 362 L HN 0.298 nan 8.230 nan 0.000 0.440 363 E N 3.269 123.315 120.200 -0.257 0.000 2.180 363 E HA 0.088 4.438 4.350 0.001 0.000 0.283 363 E C 0.023 176.457 176.600 -0.275 0.000 1.061 363 E CA 0.023 56.184 56.400 -0.398 0.000 0.861 363 E CB 0.663 29.807 29.700 -0.926 0.000 1.056 363 E HN 0.571 nan 8.360 nan 0.000 0.407 364 K N -0.244 120.133 120.400 -0.039 0.000 2.603 364 K HA 0.075 4.395 4.320 0.001 0.000 0.195 364 K C 0.815 177.502 176.600 0.145 0.000 1.213 364 K CA 0.030 56.365 56.287 0.080 0.000 1.084 364 K CB 0.122 32.631 32.500 0.014 0.000 0.981 364 K HN 0.200 nan 8.250 nan 0.000 0.577 365 S N 0.742 116.569 115.700 0.212 0.000 2.453 365 S HA 0.079 4.549 4.470 0.001 0.000 0.231 365 S C 0.969 175.581 174.600 0.021 0.000 1.005 365 S CA -0.057 58.205 58.200 0.103 0.000 0.949 365 S CB -0.583 62.672 63.200 0.092 0.000 0.774 365 S HN 0.321 nan 8.310 nan 0.000 0.510 366 I N 3.224 123.779 120.570 -0.025 0.000 2.395 366 I HA 0.138 4.308 4.170 0.001 0.000 0.289 366 I C 0.575 176.668 176.117 -0.041 0.000 1.023 366 I CA -0.607 60.580 61.300 -0.188 0.000 1.350 366 I CB 0.429 38.059 38.000 -0.618 0.000 1.409 366 I HN 0.191 nan 8.210 nan 0.000 0.507 367 N N 8.804 127.489 118.700 -0.025 0.000 2.223 367 N HA -0.069 4.671 4.740 0.001 0.000 0.271 367 N C -1.748 173.774 175.510 0.020 0.000 1.315 367 N CA -0.634 52.419 53.050 0.005 0.000 0.835 367 N CB 1.084 39.573 38.487 0.004 0.000 1.066 367 N HN 0.313 nan 8.380 nan 0.000 0.486 368 P HA -0.064 nan 4.420 nan 0.000 0.220 368 P C 0.328 177.659 177.300 0.052 0.000 1.148 368 P CA 1.039 64.178 63.100 0.066 0.000 0.803 368 P CB 0.295 32.041 31.700 0.078 0.000 0.782 369 D N -0.668 119.748 120.400 0.027 0.000 2.363 369 D HA -0.046 4.594 4.640 0.001 0.000 0.220 369 D C 1.309 177.620 176.300 0.018 0.000 0.994 369 D CA 0.776 54.783 54.000 0.013 0.000 0.890 369 D CB 0.125 40.906 40.800 -0.031 0.000 0.906 369 D HN 0.392 nan 8.370 nan 0.000 0.530 370 E N -0.218 119.997 120.200 0.026 0.000 2.514 370 E HA 0.199 4.549 4.350 0.001 0.000 0.215 370 E C 1.800 178.438 176.600 0.063 0.000 0.946 370 E CA -0.056 56.368 56.400 0.041 0.000 1.038 370 E CB 0.605 30.331 29.700 0.044 0.000 1.069 370 E HN 0.037 nan 8.360 nan 0.000 0.503 371 A N 1.279 124.117 122.820 0.030 0.000 1.940 371 A HA -0.143 4.177 4.320 0.001 0.000 0.219 371 A C 2.389 179.995 177.584 0.037 0.000 1.176 371 A CA 1.191 53.220 52.037 -0.013 0.000 0.631 371 A CB -0.574 18.433 19.000 0.011 0.000 0.814 371 A HN 0.090 nan 8.150 nan 0.000 0.446 372 V N -0.204 119.739 119.914 0.048 0.000 2.270 372 V HA -0.233 3.887 4.120 0.001 0.000 0.245 372 V C 3.079 179.202 176.094 0.049 0.000 1.043 372 V CA 1.918 64.241 62.300 0.039 0.000 1.014 372 V CB -1.340 30.497 31.823 0.023 0.000 0.645 372 V HN 0.615 nan 8.190 nan 0.000 0.447 373 A N -1.105 121.747 122.820 0.054 0.000 1.917 373 A HA -0.321 4.000 4.320 0.001 0.000 0.219 373 A C 2.185 179.819 177.584 0.083 0.000 1.182 373 A CA 2.359 54.427 52.037 0.052 0.000 0.633 373 A CB -0.910 18.112 19.000 0.036 0.000 0.819 373 A HN 0.691 nan 8.150 nan 0.000 0.448 374 Y N 0.227 120.496 120.300 -0.051 0.000 2.181 374 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 374 Y C 2.480 178.341 175.900 -0.065 0.000 1.146 374 Y CA 1.316 59.369 58.100 -0.079 0.000 1.164 374 Y CB -0.369 38.016 38.460 -0.125 0.000 0.982 374 Y HN 0.309 nan 8.280 nan 0.000 0.515 375 G N -0.651 108.285 108.800 0.227 0.000 2.448 375 G HA2 -0.176 3.784 3.960 0.001 0.000 0.218 375 G HA3 -0.176 3.784 3.960 0.001 0.000 0.218 375 G C 1.689 176.632 174.900 0.071 0.000 1.135 375 G CA 0.620 45.799 45.100 0.133 0.000 0.784 375 G HN 0.552 nan 8.290 nan 0.000 0.543 376 A N 1.269 124.120 122.820 0.053 0.000 1.898 376 A HA 0.309 4.629 4.320 0.001 0.000 0.216 376 A C 2.795 180.407 177.584 0.047 0.000 1.181 376 A CA 2.070 54.125 52.037 0.029 0.000 0.620 376 A CB -0.727 18.285 19.000 0.019 0.000 0.819 376 A HN 0.674 nan 8.150 nan 0.000 0.442 377 A N -0.486 122.366 122.820 0.052 0.000 1.902 377 A HA -0.008 4.313 4.320 0.001 0.000 0.217 377 A C 2.224 179.894 177.584 0.143 0.000 1.181 377 A CA 1.787 53.865 52.037 0.069 0.000 0.623 377 A CB -0.956 18.042 19.000 -0.003 0.000 0.818 377 A HN 0.383 nan 8.150 nan 0.000 0.443 378 V N -0.158 119.848 119.914 0.153 0.000 2.287 378 V HA -0.295 3.825 4.120 0.001 0.000 0.248 378 V C 2.765 178.943 176.094 0.141 0.000 1.053 378 V CA 2.420 64.871 62.300 0.251 0.000 1.027 378 V CB -0.756 31.202 31.823 0.224 0.000 0.646 378 V HN 0.695 nan 8.190 nan 0.000 0.447 379 Q N 0.801 120.645 119.800 0.073 0.000 2.084 379 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 379 Q C 2.184 178.198 176.000 0.024 0.000 0.978 379 Q CA 2.050 57.869 55.803 0.026 0.000 0.844 379 Q CB -1.016 27.715 28.738 -0.012 0.000 0.898 379 Q HN 0.563 nan 8.270 nan 0.000 0.426 380 G N -0.022 108.801 108.800 0.039 0.000 2.469 380 G HA2 -0.268 3.692 3.960 0.001 0.000 0.219 380 G HA3 -0.268 3.692 3.960 0.001 0.000 0.219 380 G C 1.470 176.366 174.900 -0.006 0.000 1.150 380 G CA 1.152 46.269 45.100 0.029 0.000 0.763 380 G HN 0.534 nan 8.290 nan 0.000 0.561 381 A N 0.619 123.436 122.820 -0.005 0.000 1.930 381 A HA 0.091 4.411 4.320 0.001 0.000 0.217 381 A C 2.373 179.891 177.584 -0.111 0.000 1.175 381 A CA 1.202 53.167 52.037 -0.120 0.000 0.627 381 A CB -0.331 18.471 19.000 -0.331 0.000 0.815 381 A HN 0.378 nan 8.150 nan 0.000 0.443 382 I N -0.498 120.041 120.570 -0.051 0.000 2.454 382 I HA -0.221 3.950 4.170 0.001 0.000 0.254 382 I C 1.775 177.870 176.117 -0.037 0.000 1.156 382 I CA 1.011 62.290 61.300 -0.035 0.000 1.433 382 I CB -0.110 37.893 38.000 0.004 0.000 1.082 382 I HN 0.257 nan 8.210 nan 0.000 0.432 383 L N -0.265 120.935 121.223 -0.037 0.000 2.592 383 L HA 0.098 4.439 4.340 0.001 0.000 0.227 383 L C 0.950 177.787 176.870 -0.055 0.000 1.127 383 L CA 0.080 54.899 54.840 -0.034 0.000 0.884 383 L CB -0.425 41.621 42.059 -0.021 0.000 1.065 383 L HN 0.337 nan 8.230 nan 0.000 0.457 384 T N 0.000 114.505 114.554 -0.081 0.000 3.816 384 T HA 0.000 4.350 4.350 0.001 0.000 0.228 384 T CA 0.000 62.034 62.100 -0.109 0.000 1.349 384 T CB 0.000 68.775 68.868 -0.154 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658