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 1ibq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKGSAVTTPQ NNDEEYLTPV TVGKSTLHLD FDTGSADLWV FSDELPSSEQ DATA SEQUENCE TGHDLYTPSS SATKLSGYSW DISYGDGSSA SGDVYRDTVT VGGVTTNKQA DATA SEQUENCE VEAASKISSE FVQDTANDGL LGLAFSSINT VQPKAQTTFF DTVKSQLDSP DATA SEQUENCE LFAVQLKHDA PGVYDFGYID DSKYTGSITY TDADSSQGYW GFSTDGYSIG DATA SEQUENCE DGSSSSSGFS AIADTGTTLI LLDDEIVSAY YEQVSGAQES YEAGGYVFSc DATA SEQUENCE STDLPDFTVV IGDYKAVVPG KYINYAPVST GSSTcYGGIQ SNSGLGLSIL DATA SEQUENCE GDVFLKSQYV VFNSEGPKLG FAAQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.669 174.600 0.115 0.000 1.055 1 S CA 0.000 58.237 58.200 0.063 0.000 1.107 1 S CB 0.000 63.230 63.200 0.050 0.000 0.593 2 K N 0.719 121.199 120.400 0.133 0.000 2.548 2 K HA 0.844 5.165 4.320 0.002 0.000 0.282 2 K C -0.216 176.534 176.600 0.249 0.000 1.006 2 K CA -0.983 55.452 56.287 0.246 0.000 0.892 2 K CB 1.210 33.878 32.500 0.279 0.000 1.499 2 K HN 0.883 nan 8.250 nan 0.000 0.433 3 G N -0.372 108.665 108.800 0.396 0.000 2.749 3 G HA2 0.612 4.574 3.960 0.002 0.000 0.300 3 G HA3 0.612 4.574 3.960 0.002 0.000 0.300 3 G C -1.632 173.549 174.900 0.469 0.000 1.352 3 G CA -0.672 44.637 45.100 0.348 0.000 0.789 3 G HN 0.540 nan 8.290 nan 0.000 0.509 4 S N -1.874 114.038 115.700 0.353 0.000 2.537 4 S HA 0.799 5.271 4.470 0.002 0.000 0.271 4 S C -1.178 173.569 174.600 0.244 0.000 1.148 4 S CA 0.286 58.682 58.200 0.327 0.000 0.868 4 S CB 1.436 64.818 63.200 0.303 0.000 1.115 4 S HN 2.085 nan 8.310 nan 0.000 0.461 5 A N 2.728 125.690 122.820 0.237 0.000 2.488 5 A HA 0.713 5.034 4.320 0.002 0.000 0.298 5 A C -1.174 176.473 177.584 0.106 0.000 1.044 5 A CA -0.523 51.606 52.037 0.154 0.000 0.693 5 A CB 1.465 20.558 19.000 0.154 0.000 1.272 5 A HN 0.823 nan 8.150 nan 0.000 0.402 6 V N 1.621 121.569 119.914 0.056 0.000 2.530 6 V HA 0.543 4.665 4.120 0.002 0.000 0.282 6 V C 0.714 176.815 176.094 0.011 0.000 1.048 6 V CA 0.160 62.479 62.300 0.032 0.000 0.997 6 V CB 1.419 33.261 31.823 0.032 0.000 0.987 6 V HN 0.921 nan 8.190 nan 0.000 0.477 7 T N 3.825 118.385 114.554 0.011 0.000 2.786 7 T HA 0.532 4.884 4.350 0.002 0.000 0.283 7 T C -0.164 174.604 174.700 0.113 0.000 0.992 7 T CA -0.379 61.745 62.100 0.038 0.000 0.954 7 T CB 0.779 69.666 68.868 0.032 0.000 0.934 7 T HN 0.964 nan 8.240 nan 0.000 0.440 8 T N 4.302 118.898 114.554 0.071 0.000 2.824 8 T HA 0.712 5.064 4.350 0.002 0.000 0.280 8 T C -2.769 171.854 174.700 -0.129 0.000 0.995 8 T CA -2.099 60.002 62.100 0.002 0.000 1.009 8 T CB 1.330 70.179 68.868 -0.032 0.000 0.955 8 T HN 0.301 nan 8.240 nan 0.000 0.452 9 P HA 0.318 nan 4.420 nan 0.000 0.275 9 P C 0.264 177.366 177.300 -0.330 0.000 1.270 9 P CA -0.281 62.420 63.100 -0.665 0.000 0.791 9 P CB 0.539 31.808 31.700 -0.717 0.000 1.089 10 Q N -0.709 118.916 119.800 -0.292 0.000 2.534 10 Q HA 0.231 4.573 4.340 0.002 0.000 0.252 10 Q C -0.536 175.372 176.000 -0.154 0.000 0.850 10 Q CA 0.702 56.402 55.803 -0.173 0.000 0.974 10 Q CB 0.381 29.051 28.738 -0.114 0.000 1.205 10 Q HN 0.615 nan 8.270 nan 0.000 0.593 11 N N -1.014 117.590 118.700 -0.160 0.000 3.126 11 N HA 0.124 4.866 4.740 0.002 0.000 0.233 11 N C -1.298 174.133 175.510 -0.131 0.000 1.069 11 N CA -0.445 52.523 53.050 -0.137 0.000 1.071 11 N CB 0.542 38.970 38.487 -0.099 0.000 1.683 11 N HN -0.069 nan 8.380 nan 0.000 0.586 12 N N 1.221 119.820 118.700 -0.169 0.000 2.696 12 N HA -0.182 4.559 4.740 0.002 0.000 0.249 12 N C -0.958 174.512 175.510 -0.067 0.000 1.090 12 N CA 1.671 54.590 53.050 -0.219 0.000 0.716 12 N CB -0.895 37.340 38.487 -0.420 0.000 1.020 12 N HN 0.846 nan 8.380 nan 0.000 0.548 13 D N -0.783 119.570 120.400 -0.078 0.000 2.697 13 D HA -0.207 4.435 4.640 0.002 0.000 0.235 13 D C 1.001 177.410 176.300 0.182 0.000 1.167 13 D CA 1.356 55.353 54.000 -0.004 0.000 0.656 13 D CB -0.611 40.327 40.800 0.230 0.000 1.025 13 D HN 0.685 nan 8.370 nan 0.000 0.419 14 E N 0.566 120.810 120.200 0.074 0.000 2.022 14 E HA -0.079 4.273 4.350 0.002 0.000 0.190 14 E C 0.568 177.254 176.600 0.145 0.000 0.973 14 E CA 0.605 57.098 56.400 0.156 0.000 0.816 14 E CB 0.394 30.149 29.700 0.091 0.000 0.781 14 E HN 0.549 nan 8.360 nan 0.000 0.456 15 E N -0.396 119.838 120.200 0.057 0.000 2.246 15 E HA 0.231 4.583 4.350 0.002 0.000 0.266 15 E C -1.596 175.033 176.600 0.048 0.000 0.880 15 E CA -0.759 55.715 56.400 0.123 0.000 0.762 15 E CB 0.932 30.699 29.700 0.111 0.000 1.180 15 E HN 0.081 nan 8.360 nan 0.000 0.416 16 Y N 2.693 123.030 120.300 0.063 0.000 2.350 16 Y HA 0.312 4.863 4.550 0.002 0.000 0.340 16 Y C 0.112 176.030 175.900 0.030 0.000 1.006 16 Y CA -0.571 57.550 58.100 0.035 0.000 1.166 16 Y CB 0.944 39.423 38.460 0.033 0.000 1.168 16 Y HN 0.404 nan 8.280 nan 0.000 0.502 17 L N 3.178 124.468 121.223 0.112 0.000 2.334 17 L HA 0.695 5.037 4.340 0.002 0.000 0.272 17 L C -0.259 176.620 176.870 0.016 0.000 1.020 17 L CA -0.656 54.229 54.840 0.074 0.000 0.812 17 L CB 1.923 44.029 42.059 0.078 0.000 1.264 17 L HN 0.538 nan 8.230 nan 0.000 0.439 18 T N 1.599 116.111 114.554 -0.069 0.000 2.921 18 T HA 0.370 4.722 4.350 0.002 0.000 0.297 18 T C -2.735 171.892 174.700 -0.121 0.000 1.013 18 T CA -1.202 60.779 62.100 -0.199 0.000 0.990 18 T CB 2.146 70.555 68.868 -0.766 0.000 1.023 18 T HN 0.345 nan 8.240 nan 0.000 0.447 19 P HA 0.366 nan 4.420 nan 0.000 0.271 19 P C -1.040 176.156 177.300 -0.175 0.000 1.226 19 P CA -0.266 62.682 63.100 -0.253 0.000 0.765 19 P CB 0.709 32.308 31.700 -0.168 0.000 0.835 20 V N 3.864 123.652 119.914 -0.211 0.000 2.686 20 V HA 0.251 4.372 4.120 0.002 0.000 0.306 20 V C 0.227 176.209 176.094 -0.186 0.000 1.065 20 V CA -0.441 61.749 62.300 -0.182 0.000 0.894 20 V CB 2.308 34.021 31.823 -0.183 0.000 1.004 20 V HN 0.417 nan 8.190 nan 0.000 0.424 21 T N 4.374 118.828 114.554 -0.166 0.000 2.739 21 T HA 0.415 4.767 4.350 0.002 0.000 0.298 21 T C -0.182 174.443 174.700 -0.126 0.000 0.929 21 T CA -0.150 61.879 62.100 -0.119 0.000 1.014 21 T CB 0.574 69.392 68.868 -0.084 0.000 0.914 21 T HN 0.391 nan 8.240 nan 0.000 0.509 22 V N 3.808 123.667 119.914 -0.091 0.000 2.326 22 V HA 0.692 4.814 4.120 0.002 0.000 0.281 22 V C 1.114 177.259 176.094 0.085 0.000 1.015 22 V CA 0.001 62.242 62.300 -0.099 0.000 0.823 22 V CB 0.221 31.924 31.823 -0.201 0.000 1.009 22 V HN 1.149 nan 8.190 nan 0.000 0.436 23 G N 5.974 114.834 108.800 0.099 0.000 2.609 23 G HA2 -0.324 3.637 3.960 0.002 0.000 0.288 23 G HA3 -0.324 3.637 3.960 0.002 0.000 0.288 23 G C 0.726 175.668 174.900 0.069 0.000 1.211 23 G CA 0.767 45.984 45.100 0.195 0.000 0.963 23 G HN 0.909 nan 8.290 nan 0.000 0.541 24 K N 0.196 120.622 120.400 0.044 0.000 2.370 24 K HA 0.512 4.833 4.320 0.002 0.000 0.194 24 K C 1.253 177.855 176.600 0.004 0.000 1.070 24 K CA 1.056 57.345 56.287 0.003 0.000 0.998 24 K CB 0.410 32.895 32.500 -0.025 0.000 0.911 24 K HN 1.004 nan 8.250 nan 0.000 0.533 25 S N 0.705 116.422 115.700 0.027 0.000 2.585 25 S HA 0.286 4.757 4.470 0.002 0.000 0.277 25 S C -0.225 174.377 174.600 0.002 0.000 1.241 25 S CA -0.728 57.486 58.200 0.023 0.000 1.041 25 S CB 1.444 64.674 63.200 0.049 0.000 0.987 25 S HN 0.087 nan 8.310 nan 0.000 0.512 26 T N 3.665 118.205 114.554 -0.024 0.000 2.744 26 T HA 0.554 4.906 4.350 0.002 0.000 0.291 26 T C -0.564 174.067 174.700 -0.115 0.000 0.957 26 T CA -0.306 61.742 62.100 -0.087 0.000 1.002 26 T CB 0.121 68.933 68.868 -0.093 0.000 0.919 26 T HN 0.434 nan 8.240 nan 0.000 0.468 27 L N 2.816 123.931 121.223 -0.179 0.000 2.279 27 L HA 0.526 4.867 4.340 0.002 0.000 0.262 27 L C -0.413 176.238 176.870 -0.365 0.000 1.019 27 L CA -0.797 53.951 54.840 -0.153 0.000 0.823 27 L CB 1.423 43.446 42.059 -0.060 0.000 1.358 27 L HN 0.640 nan 8.230 nan 0.000 0.432 28 H N 0.927 119.979 119.070 -0.029 0.000 2.685 28 H HA 0.629 5.186 4.556 0.002 0.000 0.307 28 H C -1.058 174.256 175.328 -0.024 0.000 1.017 28 H CA -0.452 55.579 56.048 -0.028 0.000 1.237 28 H CB 0.848 30.592 29.762 -0.031 0.000 1.409 28 H HN 0.127 nan 8.280 nan 0.000 0.488 29 L N 1.782 123.037 121.223 0.055 0.000 2.334 29 L HA 0.270 4.611 4.340 0.002 0.000 0.270 29 L C 0.207 177.158 176.870 0.135 0.000 1.018 29 L CA -0.728 54.139 54.840 0.046 0.000 0.811 29 L CB 1.328 43.392 42.059 0.009 0.000 1.271 29 L HN 0.578 nan 8.230 nan 0.000 0.443 30 D N 0.996 121.457 120.400 0.102 0.000 2.347 30 D HA 0.203 4.845 4.640 0.002 0.000 0.235 30 D C -0.982 175.476 176.300 0.265 0.000 1.149 30 D CA -0.189 53.911 54.000 0.166 0.000 0.850 30 D CB 0.204 41.072 40.800 0.113 0.000 1.061 30 D HN 0.007 nan 8.370 nan 0.000 0.487 31 F N 2.577 122.499 119.950 -0.047 0.000 2.444 31 F HA 0.221 4.749 4.527 0.002 0.000 0.360 31 F C 0.726 176.494 175.800 -0.053 0.000 1.106 31 F CA -0.839 57.062 58.000 -0.164 0.000 1.170 31 F CB 0.698 39.425 39.000 -0.455 0.000 1.113 31 F HN 0.220 nan 8.300 nan 0.000 0.521 32 D N 1.844 122.284 120.400 0.067 0.000 2.471 32 D HA 0.169 4.811 4.640 0.002 0.000 0.245 32 D C 0.786 177.142 176.300 0.094 0.000 1.116 32 D CA -0.291 53.780 54.000 0.118 0.000 0.853 32 D CB 1.122 42.015 40.800 0.156 0.000 1.123 32 D HN 0.528 nan 8.370 nan 0.000 0.540 33 T N -0.015 114.606 114.554 0.112 0.000 3.160 33 T HA 0.153 4.505 4.350 0.002 0.000 0.257 33 T C 1.443 176.361 174.700 0.363 0.000 1.147 33 T CA 0.204 62.391 62.100 0.145 0.000 1.064 33 T CB 0.225 69.088 68.868 -0.008 0.000 0.949 33 T HN 0.319 nan 8.240 nan 0.000 0.526 34 G N 0.086 109.075 108.800 0.314 0.000 3.044 34 G HA2 0.362 4.323 3.960 0.002 0.000 0.223 34 G HA3 0.362 4.323 3.960 0.002 0.000 0.223 34 G C 0.253 175.406 174.900 0.422 0.000 1.123 34 G CA -0.136 45.182 45.100 0.363 0.000 0.765 34 G HN 0.552 nan 8.290 nan 0.000 0.546 35 S N -1.097 114.799 115.700 0.326 0.000 2.638 35 S HA 0.679 5.151 4.470 0.002 0.000 0.302 35 S C 0.166 174.896 174.600 0.215 0.000 1.096 35 S CA 0.154 58.524 58.200 0.282 0.000 0.953 35 S CB 1.903 65.258 63.200 0.259 0.000 1.107 35 S HN 0.498 nan 8.310 nan 0.000 0.503 36 A N 2.250 125.177 122.820 0.178 0.000 2.609 36 A HA 0.457 4.779 4.320 0.002 0.000 0.286 36 A C -0.583 177.047 177.584 0.076 0.000 1.138 36 A CA -0.300 51.812 52.037 0.124 0.000 0.960 36 A CB -0.125 18.959 19.000 0.140 0.000 1.208 36 A HN 0.699 nan 8.150 nan 0.000 0.541 37 D N -0.624 119.827 120.400 0.085 0.000 2.228 37 D HA 0.534 5.175 4.640 0.002 0.000 0.247 37 D C -0.727 175.544 176.300 -0.048 0.000 0.995 37 D CA 0.002 54.030 54.000 0.047 0.000 0.903 37 D CB 1.908 42.795 40.800 0.144 0.000 1.205 37 D HN 0.140 nan 8.370 nan 0.000 0.459 38 L N 3.561 124.696 121.223 -0.148 0.000 2.408 38 L HA 0.402 4.744 4.340 0.002 0.000 0.257 38 L C -1.345 175.322 176.870 -0.339 0.000 1.053 38 L CA -0.608 54.069 54.840 -0.271 0.000 0.922 38 L CB 0.138 42.042 42.059 -0.259 0.000 1.261 38 L HN 0.460 nan 8.230 nan 0.000 0.458 39 W N 4.924 125.947 121.300 -0.461 0.000 2.639 39 W HA 0.771 5.433 4.660 0.003 0.000 0.347 39 W C -1.392 174.947 176.519 -0.300 0.000 1.067 39 W CA -1.001 55.977 57.345 -0.611 0.000 1.218 39 W CB 0.992 29.784 29.460 -1.113 0.000 1.393 39 W HN 0.160 nan 8.180 nan 0.000 0.557 40 V N -0.505 119.430 119.914 0.035 0.000 3.049 40 V HA 0.550 4.672 4.120 0.002 0.000 0.309 40 V C -0.718 175.586 176.094 0.349 0.000 1.148 40 V CA -1.410 60.934 62.300 0.075 0.000 0.990 40 V CB 1.679 33.482 31.823 -0.032 0.000 1.039 40 V HN 0.463 nan 8.190 nan 0.000 0.430 41 F N 2.710 122.760 119.950 0.166 0.000 2.602 41 F HA 0.513 5.040 4.527 0.001 0.000 0.367 41 F C 1.217 177.146 175.800 0.216 0.000 1.126 41 F CA 1.337 59.450 58.000 0.187 0.000 1.321 41 F CB 0.855 39.897 39.000 0.071 0.000 1.094 41 F HN 0.953 nan 8.300 nan 0.000 0.594 42 S N 0.396 116.297 115.700 0.335 0.000 2.632 42 S HA 0.364 4.836 4.470 0.002 0.000 0.289 42 S C -0.150 174.557 174.600 0.178 0.000 1.115 42 S CA -0.780 57.586 58.200 0.276 0.000 0.889 42 S CB 1.730 65.123 63.200 0.323 0.000 1.116 42 S HN 0.563 nan 8.310 nan 0.000 0.486 43 D N -0.683 119.771 120.400 0.090 0.000 2.332 43 D HA -0.010 4.631 4.640 0.002 0.000 0.244 43 D C 0.691 177.031 176.300 0.067 0.000 1.136 43 D CA 0.185 54.218 54.000 0.056 0.000 0.884 43 D CB -0.135 40.657 40.800 -0.014 0.000 0.906 43 D HN 0.791 nan 8.370 nan 0.000 0.520 44 E N -0.287 119.975 120.200 0.104 0.000 2.415 44 E HA 0.059 4.410 4.350 0.002 0.000 0.197 44 E C 0.129 176.779 176.600 0.083 0.000 1.007 44 E CA -0.193 56.270 56.400 0.104 0.000 0.890 44 E CB 0.170 29.960 29.700 0.150 0.000 0.891 44 E HN 0.348 nan 8.360 nan 0.000 0.496 45 L N 0.098 121.376 121.223 0.093 0.000 2.343 45 L HA 0.582 4.923 4.340 0.002 0.000 0.275 45 L C -2.380 174.540 176.870 0.083 0.000 1.056 45 L CA -2.715 52.171 54.840 0.076 0.000 0.804 45 L CB -0.165 41.938 42.059 0.073 0.000 1.203 45 L HN -0.231 nan 8.230 nan 0.000 0.440 46 P HA -0.004 nan 4.420 nan 0.000 0.269 46 P C 0.554 177.905 177.300 0.085 0.000 1.211 46 P CA 0.148 63.288 63.100 0.066 0.000 0.781 46 P CB 0.581 32.314 31.700 0.055 0.000 0.877 47 S N 0.328 116.071 115.700 0.073 0.000 2.399 47 S HA -0.158 4.313 4.470 0.002 0.000 0.231 47 S C 1.860 176.513 174.600 0.088 0.000 1.022 47 S CA 1.407 59.654 58.200 0.078 0.000 0.983 47 S CB -1.457 61.776 63.200 0.057 0.000 0.803 47 S HN 0.611 nan 8.310 nan 0.000 0.480 48 S N 1.142 116.890 115.700 0.080 0.000 2.507 48 S HA 0.035 4.506 4.470 0.002 0.000 0.235 48 S C 1.427 176.094 174.600 0.113 0.000 0.988 48 S CA 0.760 59.009 58.200 0.081 0.000 0.944 48 S CB -0.436 62.802 63.200 0.064 0.000 0.762 48 S HN 0.708 nan 8.310 nan 0.000 0.526 49 E N 0.454 120.738 120.200 0.141 0.000 2.481 49 E HA 0.105 4.457 4.350 0.002 0.000 0.198 49 E C 1.210 177.985 176.600 0.292 0.000 1.027 49 E CA -0.024 56.496 56.400 0.199 0.000 0.900 49 E CB 0.205 30.010 29.700 0.175 0.000 0.993 49 E HN 0.731 nan 8.360 nan 0.000 0.482 50 Q N 0.238 120.183 119.800 0.242 0.000 2.320 50 Q HA 0.089 4.431 4.340 0.002 0.000 0.201 50 Q C 0.019 176.148 176.000 0.215 0.000 0.910 50 Q CA 0.220 56.181 55.803 0.263 0.000 0.946 50 Q CB 0.443 29.300 28.738 0.199 0.000 1.062 50 Q HN -0.070 nan 8.270 nan 0.000 0.503 51 T N 1.461 116.125 114.554 0.183 0.000 2.793 51 T HA 0.237 4.589 4.350 0.002 0.000 0.289 51 T C 1.065 175.766 174.700 0.002 0.000 0.956 51 T CA 0.936 63.089 62.100 0.089 0.000 1.177 51 T CB 0.552 69.463 68.868 0.072 0.000 0.897 51 T HN 0.630 nan 8.240 nan 0.000 0.533 52 G N 3.015 111.765 108.800 -0.084 0.000 2.137 52 G HA2 -0.193 3.768 3.960 0.002 0.000 0.237 52 G HA3 -0.193 3.768 3.960 0.002 0.000 0.237 52 G C -0.222 174.397 174.900 -0.469 0.000 1.002 52 G CA -0.163 44.789 45.100 -0.247 0.000 0.702 52 G HN 0.882 nan 8.290 nan 0.000 0.515 53 H N -0.116 118.877 119.070 -0.129 0.000 2.806 53 H HA 0.488 5.044 4.556 0.001 0.000 0.367 53 H C -0.889 174.374 175.328 -0.109 0.000 1.136 53 H CA -0.748 55.168 56.048 -0.219 0.000 1.178 53 H CB 1.352 30.811 29.762 -0.504 0.000 1.718 53 H HN 0.242 nan 8.280 nan 0.000 0.540 54 D N 2.520 122.957 120.400 0.062 0.000 2.304 54 D HA 0.264 4.906 4.640 0.002 0.000 0.247 54 D C -0.415 175.949 176.300 0.107 0.000 1.089 54 D CA -0.390 53.657 54.000 0.079 0.000 0.910 54 D CB 0.961 41.817 40.800 0.093 0.000 1.199 54 D HN 0.056 nan 8.370 nan 0.000 0.426 55 L N 1.583 122.881 121.223 0.125 0.000 2.354 55 L HA 0.307 4.648 4.340 0.002 0.000 0.269 55 L C -0.535 176.439 176.870 0.173 0.000 1.005 55 L CA -1.129 53.823 54.840 0.187 0.000 0.819 55 L CB 0.443 42.612 42.059 0.183 0.000 1.311 55 L HN 0.482 nan 8.230 nan 0.000 0.423 56 Y N 1.702 122.049 120.300 0.079 0.000 2.544 56 Y HA 0.282 4.834 4.550 0.002 0.000 0.330 56 Y C -0.156 175.734 175.900 -0.018 0.000 1.136 56 Y CA 0.047 58.155 58.100 0.014 0.000 1.417 56 Y CB 0.466 38.934 38.460 0.014 0.000 1.229 56 Y HN 0.597 nan 8.280 nan 0.000 0.532 57 T N 9.577 123.822 114.554 -0.516 0.000 2.815 57 T HA 0.325 4.676 4.350 0.002 0.000 0.289 57 T C -2.688 171.507 174.700 -0.842 0.000 1.000 57 T CA -1.464 60.270 62.100 -0.609 0.000 0.958 57 T CB 1.339 70.056 68.868 -0.252 0.000 0.944 57 T HN 0.439 nan 8.240 nan 0.000 0.442 58 P HA 0.071 nan 4.420 nan 0.000 0.266 58 P C 0.093 177.221 177.300 -0.287 0.000 1.193 58 P CA -0.069 62.615 63.100 -0.693 0.000 0.770 58 P CB 0.447 31.747 31.700 -0.667 0.000 0.836 59 S N 0.368 115.998 115.700 -0.117 0.000 2.713 59 S HA 0.240 4.711 4.470 0.002 0.000 0.277 59 S C 1.572 176.147 174.600 -0.042 0.000 1.168 59 S CA 0.310 58.477 58.200 -0.056 0.000 0.994 59 S CB 0.374 63.572 63.200 -0.004 0.000 1.054 59 S HN 0.457 nan 8.310 nan 0.000 0.555 60 S N 1.283 116.969 115.700 -0.024 0.000 2.353 60 S HA -0.162 4.309 4.470 0.002 0.000 0.222 60 S C 1.737 176.338 174.600 0.001 0.000 1.035 60 S CA 1.445 59.638 58.200 -0.013 0.000 1.025 60 S CB -1.624 61.571 63.200 -0.009 0.000 0.902 60 S HN 1.214 nan 8.310 nan 0.000 0.440 61 S N 1.792 117.496 115.700 0.008 0.000 2.701 61 S HA 0.581 5.052 4.470 0.002 0.000 0.220 61 S C 0.579 175.200 174.600 0.035 0.000 0.954 61 S CA -0.091 58.120 58.200 0.018 0.000 0.936 61 S CB -0.682 62.526 63.200 0.015 0.000 0.777 61 S HN 0.785 nan 8.310 nan 0.000 0.518 62 A N 1.795 124.637 122.820 0.038 0.000 2.491 62 A HA 0.462 4.784 4.320 0.002 0.000 0.261 62 A C 0.338 178.001 177.584 0.132 0.000 1.101 62 A CA -0.094 51.990 52.037 0.079 0.000 0.772 62 A CB -0.113 18.894 19.000 0.011 0.000 1.043 62 A HN 0.307 nan 8.150 nan 0.000 0.501 63 T N 4.052 118.702 114.554 0.159 0.000 2.821 63 T HA 0.257 4.609 4.350 0.002 0.000 0.307 63 T C 0.127 174.930 174.700 0.171 0.000 1.034 63 T CA -0.405 61.775 62.100 0.134 0.000 0.953 63 T CB 0.433 69.335 68.868 0.056 0.000 0.968 63 T HN 0.701 nan 8.240 nan 0.000 0.462 64 K N 3.602 124.108 120.400 0.176 0.000 2.326 64 K HA 0.296 4.617 4.320 0.002 0.000 0.275 64 K C -0.467 176.073 176.600 -0.100 0.000 1.018 64 K CA -0.441 55.803 56.287 -0.071 0.000 0.962 64 K CB 0.430 32.852 32.500 -0.130 0.000 0.953 64 K HN 0.534 nan 8.250 nan 0.000 0.475 65 L N 4.816 125.932 121.223 -0.179 0.000 2.353 65 L HA 0.160 4.502 4.340 0.002 0.000 0.269 65 L C 0.142 177.053 176.870 0.069 0.000 1.085 65 L CA -0.750 54.011 54.840 -0.132 0.000 0.938 65 L CB 0.755 42.528 42.059 -0.476 0.000 1.312 65 L HN 0.671 nan 8.230 nan 0.000 0.429 66 S N 0.581 116.327 115.700 0.076 0.000 2.558 66 S HA 0.340 4.811 4.470 0.002 0.000 0.288 66 S C 1.323 176.023 174.600 0.165 0.000 1.318 66 S CA 0.184 58.437 58.200 0.088 0.000 1.056 66 S CB 1.261 64.492 63.200 0.051 0.000 0.853 66 S HN 0.958 nan 8.310 nan 0.000 0.505 67 G N 0.895 109.747 108.800 0.086 0.000 2.225 67 G HA2 -0.251 3.710 3.960 0.002 0.000 0.254 67 G HA3 -0.251 3.710 3.960 0.002 0.000 0.254 67 G C -0.183 174.690 174.900 -0.045 0.000 0.988 67 G CA 0.188 45.292 45.100 0.005 0.000 0.625 67 G HN 0.748 nan 8.290 nan 0.000 0.527 68 Y N 1.685 121.977 120.300 -0.013 0.000 2.320 68 Y HA 0.597 5.149 4.550 0.002 0.000 0.324 68 Y C 0.901 176.821 175.900 0.034 0.000 1.190 68 Y CA 0.108 58.215 58.100 0.011 0.000 1.215 68 Y CB 1.977 40.444 38.460 0.012 0.000 1.221 68 Y HN 0.655 nan 8.280 nan 0.000 0.486 69 S N 1.904 117.728 115.700 0.205 0.000 2.611 69 S HA 0.688 5.160 4.470 0.002 0.000 0.268 69 S C -1.876 172.881 174.600 0.261 0.000 1.156 69 S CA -1.128 57.178 58.200 0.178 0.000 0.817 69 S CB 1.783 64.984 63.200 0.001 0.000 1.122 69 S HN 0.831 nan 8.310 nan 0.000 0.466 70 W N 0.875 122.177 121.300 0.003 0.000 3.083 70 W HA 0.820 5.482 4.660 0.004 0.000 0.333 70 W C -1.972 174.511 176.519 -0.059 0.000 1.217 70 W CA -0.726 56.611 57.345 -0.014 0.000 1.170 70 W CB 0.761 30.225 29.460 0.007 0.000 1.437 70 W HN 0.932 nan 8.180 nan 0.000 0.557 71 D N 1.201 121.605 120.400 0.006 0.000 2.927 71 D HA 0.643 5.285 4.640 0.002 0.000 0.219 71 D C -1.614 174.661 176.300 -0.041 0.000 1.248 71 D CA -0.230 53.657 54.000 -0.188 0.000 0.861 71 D CB 2.146 42.834 40.800 -0.187 0.000 1.677 71 D HN 0.368 nan 8.370 nan 0.000 0.511 72 I N 1.390 121.904 120.570 -0.093 0.000 2.828 72 I HA 0.607 4.779 4.170 0.002 0.000 0.302 72 I C -0.733 175.321 176.117 -0.105 0.000 1.101 72 I CA -0.850 60.396 61.300 -0.090 0.000 1.031 72 I CB 2.520 40.481 38.000 -0.065 0.000 1.231 72 I HN 0.243 nan 8.210 nan 0.000 0.427 73 S N 2.502 118.094 115.700 -0.181 0.000 2.706 73 S HA 0.511 4.982 4.470 0.002 0.000 0.270 73 S C -1.028 173.509 174.600 -0.106 0.000 1.163 73 S CA -0.590 57.577 58.200 -0.055 0.000 1.042 73 S CB 0.656 63.841 63.200 -0.024 0.000 1.079 73 S HN 0.349 nan 8.310 nan 0.000 0.474 74 Y N 0.827 121.191 120.300 0.106 0.000 2.356 74 Y HA 0.522 5.073 4.550 0.002 0.000 0.341 74 Y C 1.789 177.730 175.900 0.068 0.000 1.343 74 Y CA -0.449 57.717 58.100 0.111 0.000 1.570 74 Y CB 0.363 38.909 38.460 0.143 0.000 1.558 74 Y HN 0.714 nan 8.280 nan 0.000 0.557 75 G N -0.204 108.741 108.800 0.242 0.000 3.424 75 G HA2 0.119 4.080 3.960 0.002 0.000 0.263 75 G HA3 0.119 4.080 3.960 0.002 0.000 0.263 75 G C -0.193 174.765 174.900 0.097 0.000 1.310 75 G CA 0.011 45.191 45.100 0.134 0.000 1.089 75 G HN 0.619 nan 8.290 nan 0.000 0.534 76 D N -0.897 119.562 120.400 0.098 0.000 2.523 76 D HA 0.127 4.768 4.640 0.002 0.000 0.269 76 D C 1.703 178.020 176.300 0.028 0.000 1.374 76 D CA 0.552 54.576 54.000 0.039 0.000 0.820 76 D CB 0.633 41.433 40.800 0.000 0.000 1.211 76 D HN 0.340 nan 8.370 nan 0.000 0.502 77 G N 1.671 110.508 108.800 0.061 0.000 2.253 77 G HA2 -0.320 3.642 3.960 0.002 0.000 0.251 77 G HA3 -0.320 3.642 3.960 0.002 0.000 0.251 77 G C 0.555 175.493 174.900 0.063 0.000 0.998 77 G CA 0.461 45.590 45.100 0.049 0.000 0.621 77 G HN 0.467 nan 8.290 nan 0.000 0.524 78 S N 0.547 116.279 115.700 0.053 0.000 2.515 78 S HA 0.536 5.008 4.470 0.002 0.000 0.285 78 S C 0.184 174.970 174.600 0.310 0.000 1.265 78 S CA 0.725 58.938 58.200 0.022 0.000 1.079 78 S CB 1.217 64.237 63.200 -0.301 0.000 0.877 78 S HN 1.858 nan 8.310 nan 0.000 0.493 79 S N 1.366 117.232 115.700 0.276 0.000 2.536 79 S HA 0.853 5.324 4.470 0.002 0.000 0.271 79 S C -0.608 174.040 174.600 0.080 0.000 1.134 79 S CA -0.762 57.583 58.200 0.242 0.000 0.897 79 S CB 1.441 64.689 63.200 0.080 0.000 1.094 79 S HN 1.348 nan 8.310 nan 0.000 0.473 80 A N 1.434 124.192 122.820 -0.104 0.000 2.435 80 A HA 1.043 5.364 4.320 0.002 0.000 0.296 80 A C -0.160 176.989 177.584 -0.725 0.000 1.147 80 A CA -0.464 51.303 52.037 -0.451 0.000 0.775 80 A CB 1.543 20.015 19.000 -0.879 0.000 1.340 80 A HN 2.284 nan 8.150 nan 0.000 0.427 81 S N -1.558 113.408 115.700 -1.223 0.000 2.633 81 S HA 0.814 5.285 4.470 0.002 0.000 0.271 81 S C -0.326 173.259 174.600 -1.692 0.000 1.112 81 S CA 0.223 57.315 58.200 -1.847 0.000 0.828 81 S CB 0.681 63.351 63.200 -0.884 0.000 1.086 81 S HN 2.671 nan 8.310 nan 0.000 0.461 82 G N 0.751 108.491 108.800 -1.767 0.000 2.392 82 G HA2 0.510 4.472 3.960 0.002 0.000 0.260 82 G HA3 0.510 4.472 3.960 0.002 0.000 0.260 82 G C -2.210 172.652 174.900 -0.064 0.000 1.226 82 G CA -0.422 44.394 45.100 -0.474 0.000 0.913 82 G HN 0.794 nan 8.290 nan 0.000 0.483 83 D N -1.118 119.470 120.400 0.313 0.000 2.478 83 D HA 0.623 5.265 4.640 0.002 0.000 0.263 83 D C -0.147 176.361 176.300 0.347 0.000 1.153 83 D CA -0.182 53.961 54.000 0.239 0.000 1.038 83 D CB 1.880 42.717 40.800 0.061 0.000 1.120 83 D HN 0.337 nan 8.370 nan 0.000 0.564 84 V N 0.708 120.670 119.914 0.081 0.000 2.531 84 V HA 0.409 4.530 4.120 0.002 0.000 0.301 84 V C -1.249 174.727 176.094 -0.197 0.000 1.034 84 V CA -0.805 61.513 62.300 0.029 0.000 0.865 84 V CB 0.874 32.745 31.823 0.080 0.000 0.995 84 V HN 0.409 nan 8.190 nan 0.000 0.424 85 Y N 2.403 122.732 120.300 0.049 0.000 2.446 85 Y HA 0.713 5.264 4.550 0.002 0.000 0.345 85 Y C 0.255 176.141 175.900 -0.023 0.000 0.984 85 Y CA -0.800 57.331 58.100 0.050 0.000 1.058 85 Y CB 1.996 40.564 38.460 0.180 0.000 1.220 85 Y HN 0.603 nan 8.280 nan 0.000 0.455 86 R N 2.513 123.095 120.500 0.137 0.000 2.254 86 R HA 0.414 4.756 4.340 0.002 0.000 0.318 86 R C -1.398 174.962 176.300 0.099 0.000 1.031 86 R CA 0.140 56.272 56.100 0.054 0.000 0.905 86 R CB 0.432 30.731 30.300 -0.002 0.000 1.050 86 R HN 0.768 nan 8.270 nan 0.000 0.456 87 D N 0.719 121.150 120.400 0.050 0.000 2.671 87 D HA 0.089 4.730 4.640 0.002 0.000 0.273 87 D C -1.331 174.977 176.300 0.013 0.000 1.264 87 D CA -0.364 53.668 54.000 0.054 0.000 0.788 87 D CB 2.159 43.022 40.800 0.105 0.000 1.324 87 D HN 0.475 nan 8.370 nan 0.000 0.424 88 T N 0.130 114.694 114.554 0.018 0.000 2.851 88 T HA 0.527 4.879 4.350 0.002 0.000 0.298 88 T C -0.652 174.036 174.700 -0.020 0.000 0.977 88 T CA -0.072 62.032 62.100 0.006 0.000 1.126 88 T CB 0.243 69.116 68.868 0.009 0.000 0.916 88 T HN 0.111 nan 8.240 nan 0.000 0.529 89 V N 5.376 125.281 119.914 -0.015 0.000 2.577 89 V HA 0.468 4.590 4.120 0.002 0.000 0.303 89 V C 0.057 176.108 176.094 -0.072 0.000 1.042 89 V CA -0.790 61.453 62.300 -0.095 0.000 0.872 89 V CB 2.327 34.047 31.823 -0.170 0.000 0.998 89 V HN 1.077 nan 8.190 nan 0.000 0.423 90 T N 4.294 118.763 114.554 -0.142 0.000 2.829 90 T HA 0.705 5.057 4.350 0.002 0.000 0.280 90 T C -0.669 173.896 174.700 -0.226 0.000 0.999 90 T CA -0.479 61.557 62.100 -0.107 0.000 0.983 90 T CB 1.771 70.609 68.868 -0.050 0.000 0.968 90 T HN 0.349 nan 8.240 nan 0.000 0.446 91 V N 2.184 121.970 119.914 -0.213 0.000 2.524 91 V HA 0.606 4.727 4.120 0.002 0.000 0.297 91 V C 0.854 176.919 176.094 -0.048 0.000 1.035 91 V CA -0.562 61.597 62.300 -0.235 0.000 0.867 91 V CB 1.332 32.811 31.823 -0.575 0.000 1.004 91 V HN 1.204 nan 8.190 nan 0.000 0.426 92 G N 3.570 112.387 108.800 0.027 0.000 2.341 92 G HA2 0.035 3.997 3.960 0.002 0.000 0.292 92 G HA3 0.035 3.997 3.960 0.002 0.000 0.292 92 G C 1.305 176.266 174.900 0.102 0.000 1.021 92 G CA 1.139 46.303 45.100 0.107 0.000 0.905 92 G HN 2.364 nan 8.290 nan 0.000 0.508 93 G N -3.073 105.760 108.800 0.055 0.000 2.267 93 G HA2 -0.139 3.823 3.960 0.002 0.000 0.257 93 G HA3 -0.139 3.823 3.960 0.002 0.000 0.257 93 G C 0.591 175.529 174.900 0.063 0.000 0.998 93 G CA 0.555 45.688 45.100 0.054 0.000 0.620 93 G HN 1.700 nan 8.290 nan 0.000 0.529 94 V N 1.708 121.673 119.914 0.085 0.000 2.470 94 V HA 0.588 4.709 4.120 0.002 0.000 0.276 94 V C 0.660 176.823 176.094 0.114 0.000 1.040 94 V CA 0.869 63.225 62.300 0.093 0.000 1.008 94 V CB 1.294 33.179 31.823 0.103 0.000 0.990 94 V HN 0.651 nan 8.190 nan 0.000 0.477 95 T N 3.312 117.909 114.554 0.071 0.000 2.879 95 T HA 0.520 4.871 4.350 0.002 0.000 0.290 95 T C -0.521 174.205 174.700 0.043 0.000 0.993 95 T CA -0.340 61.805 62.100 0.076 0.000 0.975 95 T CB 1.617 70.506 68.868 0.034 0.000 0.981 95 T HN 0.834 nan 8.240 nan 0.000 0.439 96 T N 2.766 117.363 114.554 0.072 0.000 2.918 96 T HA 0.460 4.811 4.350 0.002 0.000 0.286 96 T C 0.745 175.455 174.700 0.018 0.000 1.026 96 T CA -0.738 61.367 62.100 0.009 0.000 1.031 96 T CB 0.866 69.705 68.868 -0.048 0.000 1.046 96 T HN 0.751 nan 8.240 nan 0.000 0.479 97 N N 2.521 121.219 118.700 -0.005 0.000 2.234 97 N HA 0.095 4.837 4.740 0.002 0.000 0.227 97 N C 0.116 175.623 175.510 -0.006 0.000 1.151 97 N CA -0.440 52.610 53.050 -0.001 0.000 0.865 97 N CB 0.117 38.602 38.487 -0.002 0.000 1.066 97 N HN 0.827 nan 8.380 nan 0.000 0.515 98 K N -0.570 119.820 120.400 -0.017 0.000 3.012 98 K HA 0.187 4.508 4.320 0.002 0.000 0.207 98 K C -0.313 176.268 176.600 -0.032 0.000 1.130 98 K CA -0.609 55.664 56.287 -0.025 0.000 1.021 98 K CB 0.208 32.688 32.500 -0.034 0.000 0.736 98 K HN -0.128 nan 8.250 nan 0.000 0.448 99 Q N 1.885 121.674 119.800 -0.019 0.000 2.299 99 Q HA 0.391 4.733 4.340 0.002 0.000 0.246 99 Q C -0.884 175.088 176.000 -0.046 0.000 0.935 99 Q CA -0.067 55.723 55.803 -0.022 0.000 0.887 99 Q CB 1.397 30.149 28.738 0.023 0.000 1.223 99 Q HN 0.444 nan 8.270 nan 0.000 0.439 100 A N 3.904 126.687 122.820 -0.061 0.000 2.302 100 A HA 0.537 4.859 4.320 0.002 0.000 0.295 100 A C -0.947 176.569 177.584 -0.113 0.000 1.235 100 A CA -0.619 51.372 52.037 -0.077 0.000 0.876 100 A CB 0.379 19.332 19.000 -0.079 0.000 1.133 100 A HN 0.533 nan 8.150 nan 0.000 0.533 101 V N 3.931 123.778 119.914 -0.111 0.000 2.347 101 V HA 0.203 4.324 4.120 0.002 0.000 0.280 101 V C 0.015 176.014 176.094 -0.159 0.000 1.021 101 V CA -0.461 61.717 62.300 -0.204 0.000 0.847 101 V CB 1.040 32.657 31.823 -0.343 0.000 0.990 101 V HN 0.941 nan 8.190 nan 0.000 0.444 102 E N 3.842 123.837 120.200 -0.343 0.000 1.996 102 E HA 0.499 4.850 4.350 0.002 0.000 0.280 102 E C 0.093 176.544 176.600 -0.248 0.000 1.092 102 E CA -0.284 55.741 56.400 -0.624 0.000 0.862 102 E CB 1.203 29.965 29.700 -1.562 0.000 1.066 102 E HN 0.786 nan 8.360 nan 0.000 0.396 103 A N 3.192 126.185 122.820 0.289 0.000 2.343 103 A HA 0.467 4.788 4.320 0.002 0.000 0.305 103 A C 0.475 178.472 177.584 0.688 0.000 1.308 103 A CA -0.515 51.825 52.037 0.504 0.000 0.949 103 A CB 0.235 19.629 19.000 0.656 0.000 1.148 103 A HN 0.694 nan 8.150 nan 0.000 0.545 104 A N 2.554 125.778 122.820 0.673 0.000 2.566 104 A HA 0.368 4.689 4.320 0.002 0.000 0.245 104 A C 1.198 178.893 177.584 0.185 0.000 1.056 104 A CA 0.783 53.100 52.037 0.467 0.000 0.757 104 A CB 0.178 19.294 19.000 0.194 0.000 0.979 104 A HN 1.415 nan 8.150 nan 0.000 0.508 105 S N 0.551 116.265 115.700 0.023 0.000 2.559 105 S HA 0.252 4.723 4.470 0.002 0.000 0.226 105 S C 0.314 174.874 174.600 -0.068 0.000 1.030 105 S CA 0.298 58.498 58.200 0.001 0.000 0.956 105 S CB -0.092 63.105 63.200 -0.006 0.000 0.900 105 S HN 0.772 nan 8.310 nan 0.000 0.510 106 K N 1.423 121.735 120.400 -0.148 0.000 2.615 106 K HA 0.572 4.894 4.320 0.002 0.000 0.249 106 K C -1.854 174.630 176.600 -0.192 0.000 0.977 106 K CA -0.517 55.680 56.287 -0.149 0.000 0.833 106 K CB 1.055 33.455 32.500 -0.166 0.000 1.208 106 K HN 0.152 nan 8.250 nan 0.000 0.443 107 I N 3.002 123.492 120.570 -0.132 0.000 2.569 107 I HA 0.518 4.689 4.170 0.002 0.000 0.296 107 I C -0.946 175.177 176.117 0.011 0.000 1.028 107 I CA -0.433 60.794 61.300 -0.123 0.000 1.082 107 I CB 2.159 40.014 38.000 -0.242 0.000 1.264 107 I HN 0.726 nan 8.210 nan 0.000 0.429 108 S N 4.258 120.019 115.700 0.102 0.000 2.465 108 S HA 0.216 4.688 4.470 0.002 0.000 0.279 108 S C 1.336 176.020 174.600 0.140 0.000 1.201 108 S CA 0.107 58.369 58.200 0.103 0.000 1.053 108 S CB 0.721 63.974 63.200 0.088 0.000 0.953 108 S HN 0.907 nan 8.310 nan 0.000 0.488 109 S N 2.192 117.953 115.700 0.102 0.000 2.441 109 S HA -0.392 4.080 4.470 0.002 0.000 0.249 109 S C 1.591 176.259 174.600 0.114 0.000 1.097 109 S CA 1.896 60.165 58.200 0.115 0.000 1.080 109 S CB -1.114 62.128 63.200 0.070 0.000 0.914 109 S HN 0.956 nan 8.310 nan 0.000 0.464 110 E N -0.070 120.145 120.200 0.025 0.000 2.130 110 E HA -0.189 4.162 4.350 0.002 0.000 0.196 110 E C 1.595 178.199 176.600 0.007 0.000 0.998 110 E CA 1.481 57.849 56.400 -0.053 0.000 0.806 110 E CB -0.303 29.269 29.700 -0.213 0.000 0.738 110 E HN 0.671 nan 8.360 nan 0.000 0.459 111 F N 0.316 120.370 119.950 0.173 0.000 2.293 111 F HA -0.069 4.460 4.527 0.002 0.000 0.297 111 F C 2.286 178.343 175.800 0.428 0.000 1.089 111 F CA 0.643 58.821 58.000 0.296 0.000 1.377 111 F CB -0.353 38.836 39.000 0.314 0.000 1.051 111 F HN -0.054 nan 8.300 nan 0.000 0.511 112 V N -0.362 119.878 119.914 0.544 0.000 2.343 112 V HA -0.295 3.826 4.120 0.002 0.000 0.247 112 V C 2.171 178.541 176.094 0.459 0.000 1.051 112 V CA 1.812 64.428 62.300 0.528 0.000 1.036 112 V CB -0.941 31.095 31.823 0.355 0.000 0.654 112 V HN 0.318 nan 8.190 nan 0.000 0.451 113 Q N 0.070 120.038 119.800 0.280 0.000 2.046 113 Q HA -0.173 4.168 4.340 0.002 0.000 0.200 113 Q C 1.283 177.374 176.000 0.151 0.000 0.975 113 Q CA 1.353 57.255 55.803 0.166 0.000 0.836 113 Q CB -0.260 28.536 28.738 0.096 0.000 0.896 113 Q HN 0.591 nan 8.270 nan 0.000 0.428 114 D N 2.187 122.711 120.400 0.206 0.000 2.606 114 D HA -0.045 4.597 4.640 0.002 0.000 0.234 114 D C -0.415 175.994 176.300 0.183 0.000 1.140 114 D CA 0.060 54.166 54.000 0.177 0.000 1.182 114 D CB -0.226 40.706 40.800 0.221 0.000 1.130 114 D HN 0.140 nan 8.370 nan 0.000 0.485 115 T N -1.055 113.473 114.554 -0.042 0.000 2.795 115 T HA 0.392 4.743 4.350 0.002 0.000 0.314 115 T C 1.349 175.886 174.700 -0.272 0.000 1.069 115 T CA -0.027 61.816 62.100 -0.428 0.000 1.071 115 T CB 1.360 70.001 68.868 -0.378 0.000 0.988 115 T HN 0.794 nan 8.240 nan 0.000 0.543 116 A N 0.814 123.402 122.820 -0.386 0.000 2.640 116 A HA -0.226 4.095 4.320 0.002 0.000 0.233 116 A C 0.835 178.395 177.584 -0.041 0.000 0.621 116 A CA 0.819 52.738 52.037 -0.196 0.000 1.214 116 A CB -2.543 16.358 19.000 -0.165 0.000 1.351 116 A HN 1.134 nan 8.150 nan 0.000 0.694 117 N N 1.740 120.476 118.700 0.060 0.000 2.431 117 N HA 0.273 5.014 4.740 0.002 0.000 0.265 117 N C -0.413 175.173 175.510 0.127 0.000 1.184 117 N CA 0.709 53.836 53.050 0.127 0.000 0.943 117 N CB 0.439 39.038 38.487 0.185 0.000 1.080 117 N HN 0.452 nan 8.380 nan 0.000 0.477 118 D N 2.535 122.967 120.400 0.054 0.000 2.395 118 D HA 0.258 4.900 4.640 0.002 0.000 0.213 118 D C 0.820 177.142 176.300 0.036 0.000 1.110 118 D CA 0.154 54.151 54.000 -0.006 0.000 0.835 118 D CB 0.519 41.339 40.800 0.033 0.000 0.965 118 D HN 0.730 nan 8.370 nan 0.000 0.505 119 G N 0.078 108.758 108.800 -0.199 0.000 2.357 119 G HA2 0.215 4.176 3.960 0.002 0.000 0.289 119 G HA3 0.215 4.176 3.960 0.002 0.000 0.289 119 G C -2.049 172.400 174.900 -0.751 0.000 1.302 119 G CA -0.961 43.642 45.100 -0.828 0.000 0.936 119 G HN 0.021 nan 8.290 nan 0.000 0.513 120 L N -0.587 119.981 121.223 -1.091 0.000 2.323 120 L HA 0.881 5.223 4.340 0.002 0.000 0.265 120 L C -0.413 176.173 176.870 -0.473 0.000 1.012 120 L CA -0.794 53.700 54.840 -0.576 0.000 0.820 120 L CB 2.021 43.838 42.059 -0.403 0.000 1.334 120 L HN 0.717 nan 8.230 nan 0.000 0.427 121 L N 1.168 122.187 121.223 -0.340 0.000 2.388 121 L HA 0.704 5.046 4.340 0.002 0.000 0.267 121 L C 0.082 176.745 176.870 -0.346 0.000 0.995 121 L CA -0.252 54.323 54.840 -0.441 0.000 0.864 121 L CB 1.220 42.816 42.059 -0.772 0.000 1.216 121 L HN 0.658 nan 8.230 nan 0.000 0.430 122 G N 4.000 112.685 108.800 -0.192 0.000 2.361 122 G HA2 0.363 4.325 3.960 0.002 0.000 0.260 122 G HA3 0.363 4.325 3.960 0.002 0.000 0.260 122 G C 0.091 174.938 174.900 -0.087 0.000 1.261 122 G CA -0.311 44.751 45.100 -0.063 0.000 0.897 122 G HN 0.500 nan 8.290 nan 0.000 0.499 123 L N 2.007 123.203 121.223 -0.045 0.000 3.069 123 L HA 0.397 4.738 4.340 0.002 0.000 0.271 123 L C 1.581 178.603 176.870 0.254 0.000 1.201 123 L CA -0.511 54.292 54.840 -0.062 0.000 1.015 123 L CB -0.341 41.506 42.059 -0.354 0.000 1.371 123 L HN 0.639 nan 8.230 nan 0.000 0.574 124 A N -1.158 121.847 122.820 0.309 0.000 2.250 124 A HA 0.544 4.866 4.320 0.002 0.000 0.283 124 A C -0.266 177.459 177.584 0.236 0.000 1.206 124 A CA -0.330 51.981 52.037 0.457 0.000 0.840 124 A CB 0.032 19.315 19.000 0.472 0.000 1.220 124 A HN 0.044 nan 8.150 nan 0.000 0.505 125 F N -0.131 119.910 119.950 0.151 0.000 2.459 125 F HA 0.195 4.723 4.527 0.002 0.000 0.346 125 F C 1.791 177.626 175.800 0.058 0.000 1.128 125 F CA 0.675 58.709 58.000 0.057 0.000 1.268 125 F CB 0.763 39.706 39.000 -0.096 0.000 1.161 125 F HN 0.443 nan 8.300 nan 0.000 0.583 126 S N 0.127 115.955 115.700 0.213 0.000 2.474 126 S HA -0.157 4.315 4.470 0.002 0.000 0.235 126 S C 2.121 176.782 174.600 0.101 0.000 0.997 126 S CA 1.011 59.287 58.200 0.127 0.000 0.949 126 S CB -0.455 62.798 63.200 0.088 0.000 0.766 126 S HN 0.756 nan 8.310 nan 0.000 0.517 127 S N 2.517 118.281 115.700 0.105 0.000 2.419 127 S HA -0.100 4.371 4.470 0.002 0.000 0.235 127 S C 1.574 176.192 174.600 0.031 0.000 1.019 127 S CA 1.140 59.367 58.200 0.045 0.000 0.982 127 S CB -0.841 62.360 63.200 0.002 0.000 0.789 127 S HN 0.819 nan 8.310 nan 0.000 0.490 128 I N -1.157 119.440 120.570 0.045 0.000 3.928 128 I HA 0.284 4.456 4.170 0.002 0.000 0.335 128 I C 0.392 176.547 176.117 0.065 0.000 1.325 128 I CA -0.692 60.627 61.300 0.032 0.000 1.107 128 I CB -0.362 37.636 38.000 -0.004 0.000 1.014 128 I HN 0.055 nan 8.210 nan 0.000 0.400 129 N N 3.057 121.802 118.700 0.075 0.000 2.353 129 N HA -0.087 4.655 4.740 0.002 0.000 0.248 129 N C 0.955 176.516 175.510 0.085 0.000 1.240 129 N CA 1.389 54.488 53.050 0.082 0.000 0.862 129 N CB 1.038 39.567 38.487 0.070 0.000 1.086 129 N HN 0.425 nan 8.380 nan 0.000 0.453 130 T N -0.889 113.730 114.554 0.108 0.000 3.105 130 T HA 0.134 4.486 4.350 0.002 0.000 0.253 130 T C 0.769 175.560 174.700 0.152 0.000 1.047 130 T CA -0.422 61.750 62.100 0.119 0.000 0.944 130 T CB -0.179 68.769 68.868 0.134 0.000 1.016 130 T HN 0.151 nan 8.240 nan 0.000 0.544 131 V N 2.730 122.741 119.914 0.162 0.000 2.788 131 V HA 0.152 4.273 4.120 0.002 0.000 0.307 131 V C 0.156 176.349 176.094 0.165 0.000 1.069 131 V CA 0.187 62.612 62.300 0.207 0.000 1.173 131 V CB 0.556 32.499 31.823 0.200 0.000 0.925 131 V HN 0.538 nan 8.190 nan 0.000 0.492 132 Q N 5.941 125.831 119.800 0.149 0.000 2.394 132 Q HA 0.354 4.695 4.340 0.002 0.000 0.273 132 Q C -1.927 173.964 176.000 -0.182 0.000 1.089 132 Q CA -1.791 54.018 55.803 0.010 0.000 0.812 132 Q CB 2.474 31.202 28.738 -0.017 0.000 1.353 132 Q HN 0.436 nan 8.270 nan 0.000 0.438 133 P HA -0.011 nan 4.420 nan 0.000 0.236 133 P C -0.469 176.774 177.300 -0.095 0.000 1.177 133 P CA 0.672 63.627 63.100 -0.243 0.000 0.773 133 P CB 0.773 32.302 31.700 -0.284 0.000 0.878 134 K N 0.412 120.820 120.400 0.014 0.000 2.426 134 K HA 0.581 4.902 4.320 0.002 0.000 0.254 134 K C -0.170 176.525 176.600 0.159 0.000 0.936 134 K CA -0.857 55.498 56.287 0.113 0.000 0.801 134 K CB 2.547 35.145 32.500 0.164 0.000 1.139 134 K HN -0.136 nan 8.250 nan 0.000 0.424 135 A N 3.074 125.952 122.820 0.097 0.000 2.555 135 A HA 0.002 4.323 4.320 0.002 0.000 0.233 135 A C -0.018 177.616 177.584 0.083 0.000 1.060 135 A CA 0.315 52.405 52.037 0.088 0.000 0.759 135 A CB 0.221 19.258 19.000 0.061 0.000 0.995 135 A HN 0.598 nan 8.150 nan 0.000 0.506 136 Q N -0.031 119.808 119.800 0.066 0.000 2.306 136 Q HA 0.544 4.886 4.340 0.002 0.000 0.269 136 Q C -0.113 175.900 176.000 0.021 0.000 1.053 136 Q CA -0.419 55.404 55.803 0.033 0.000 0.879 136 Q CB 1.493 30.238 28.738 0.012 0.000 1.344 136 Q HN 0.858 nan 8.270 nan 0.000 0.464 137 T N -1.712 112.841 114.554 -0.001 0.000 2.909 137 T HA 0.424 4.776 4.350 0.002 0.000 0.286 137 T C 0.601 175.296 174.700 -0.009 0.000 1.002 137 T CA -0.729 61.368 62.100 -0.004 0.000 1.074 137 T CB 0.855 69.704 68.868 -0.032 0.000 0.984 137 T HN 0.634 nan 8.240 nan 0.000 0.495 138 T N 0.312 114.874 114.554 0.013 0.000 2.748 138 T HA 0.189 4.540 4.350 0.002 0.000 0.304 138 T C 0.898 175.600 174.700 0.003 0.000 1.041 138 T CA -0.673 61.438 62.100 0.020 0.000 1.033 138 T CB 0.104 69.008 68.868 0.061 0.000 0.995 138 T HN 0.509 nan 8.240 nan 0.000 0.536 139 F N 0.984 120.846 119.950 -0.146 0.000 2.069 139 F HA -0.038 4.490 4.527 0.003 0.000 0.298 139 F C 1.879 177.605 175.800 -0.122 0.000 1.113 139 F CA 1.443 59.330 58.000 -0.188 0.000 1.214 139 F CB -0.744 38.067 39.000 -0.315 0.000 0.978 139 F HN 0.648 nan 8.300 nan 0.000 0.474 140 F N 1.326 121.112 119.950 -0.273 0.000 2.161 140 F HA -0.181 4.347 4.527 0.002 0.000 0.300 140 F C 2.189 177.891 175.800 -0.163 0.000 1.089 140 F CA 2.146 60.010 58.000 -0.227 0.000 1.282 140 F CB -1.016 37.955 39.000 -0.049 0.000 1.010 140 F HN 0.097 nan 8.300 nan 0.000 0.485 141 D N -0.607 119.625 120.400 -0.279 0.000 2.144 141 D HA -0.144 4.497 4.640 0.002 0.000 0.199 141 D C 2.093 178.202 176.300 -0.319 0.000 0.984 141 D CA 1.843 55.661 54.000 -0.303 0.000 0.834 141 D CB -0.246 40.506 40.800 -0.079 0.000 0.955 141 D HN 0.313 nan 8.370 nan 0.000 0.465 142 T N -0.737 113.632 114.554 -0.308 0.000 2.857 142 T HA -0.070 4.281 4.350 0.002 0.000 0.266 142 T C 1.769 176.263 174.700 -0.343 0.000 1.048 142 T CA 1.411 63.345 62.100 -0.277 0.000 1.139 142 T CB 0.010 68.739 68.868 -0.232 0.000 0.874 142 T HN 0.202 nan 8.240 nan 0.000 0.455 143 V N -0.606 118.999 119.914 -0.516 0.000 3.621 143 V HA 0.399 4.520 4.120 0.002 0.000 0.285 143 V C 1.922 177.811 176.094 -0.342 0.000 1.346 143 V CA 0.020 62.057 62.300 -0.438 0.000 1.104 143 V CB -0.402 31.059 31.823 -0.603 0.000 0.913 143 V HN 0.234 nan 8.190 nan 0.000 0.432 144 K N 2.424 122.562 120.400 -0.436 0.000 2.059 144 K HA -0.256 4.065 4.320 0.002 0.000 0.212 144 K C 2.279 178.761 176.600 -0.197 0.000 1.050 144 K CA 2.549 58.567 56.287 -0.448 0.000 0.927 144 K CB -0.305 31.849 32.500 -0.577 0.000 0.714 144 K HN 0.771 nan 8.250 nan 0.000 0.447 145 S N -0.085 115.520 115.700 -0.157 0.000 2.481 145 S HA -0.110 4.361 4.470 0.002 0.000 0.231 145 S C 1.620 176.188 174.600 -0.053 0.000 0.996 145 S CA 0.707 58.857 58.200 -0.083 0.000 0.942 145 S CB -0.074 63.081 63.200 -0.075 0.000 0.768 145 S HN 0.425 nan 8.310 nan 0.000 0.520 146 Q N 0.435 120.194 119.800 -0.069 0.000 2.389 146 Q HA 0.315 4.657 4.340 0.002 0.000 0.204 146 Q C 0.122 176.125 176.000 0.005 0.000 0.944 146 Q CA 0.205 55.986 55.803 -0.037 0.000 0.908 146 Q CB -0.172 28.530 28.738 -0.059 0.000 1.002 146 Q HN 0.542 nan 8.270 nan 0.000 0.493 147 L N 0.856 122.095 121.223 0.027 0.000 2.421 147 L HA 0.075 4.416 4.340 0.002 0.000 0.263 147 L C 0.826 177.756 176.870 0.100 0.000 1.122 147 L CA -0.661 54.239 54.840 0.101 0.000 0.804 147 L CB 0.603 42.773 42.059 0.185 0.000 1.150 147 L HN -0.040 nan 8.230 nan 0.000 0.457 148 D N -0.259 120.217 120.400 0.127 0.000 2.084 148 D HA -0.060 4.581 4.640 0.002 0.000 0.196 148 D C 0.315 176.686 176.300 0.118 0.000 0.985 148 D CA 1.314 55.379 54.000 0.107 0.000 0.826 148 D CB 0.111 40.978 40.800 0.111 0.000 0.978 148 D HN 0.388 nan 8.370 nan 0.000 0.456 149 S N 0.727 116.524 115.700 0.162 0.000 2.501 149 S HA 0.368 4.840 4.470 0.002 0.000 0.301 149 S C -2.496 172.224 174.600 0.201 0.000 1.096 149 S CA -1.165 57.129 58.200 0.156 0.000 1.063 149 S CB 2.538 65.832 63.200 0.158 0.000 1.042 149 S HN 0.012 nan 8.310 nan 0.000 0.494 150 P HA 0.277 nan 4.420 nan 0.000 0.225 150 P C -1.131 176.460 177.300 0.485 0.000 1.813 150 P CA -0.236 63.020 63.100 0.259 0.000 1.013 150 P CB -0.764 31.030 31.700 0.157 0.000 1.961 151 L N -0.337 121.202 121.223 0.527 0.000 2.630 151 L HA 0.843 5.184 4.340 0.002 0.000 0.258 151 L C -0.924 176.055 176.870 0.182 0.000 1.072 151 L CA -1.518 53.510 54.840 0.312 0.000 0.885 151 L CB 0.900 43.004 42.059 0.075 0.000 1.502 151 L HN -0.032 nan 8.230 nan 0.000 0.406 152 F N -1.578 118.111 119.950 -0.435 0.000 2.643 152 F HA 1.050 5.579 4.527 0.002 0.000 0.314 152 F C -0.628 174.881 175.800 -0.485 0.000 1.096 152 F CA -0.999 56.628 58.000 -0.621 0.000 0.953 152 F CB 1.314 39.566 39.000 -1.246 0.000 1.345 152 F HN 0.871 nan 8.300 nan 0.000 0.468 153 A N 1.123 123.729 122.820 -0.356 0.000 2.454 153 A HA 0.834 5.156 4.320 0.002 0.000 0.302 153 A C -1.938 175.431 177.584 -0.359 0.000 1.079 153 A CA -0.934 50.816 52.037 -0.478 0.000 0.731 153 A CB 1.894 20.550 19.000 -0.573 0.000 1.299 153 A HN 1.495 nan 8.150 nan 0.000 0.413 154 V N 1.330 120.964 119.914 -0.468 0.000 2.638 154 V HA 0.629 4.750 4.120 0.002 0.000 0.306 154 V C -0.823 175.030 176.094 -0.402 0.000 1.052 154 V CA -0.299 61.730 62.300 -0.452 0.000 0.885 154 V CB 1.645 33.252 31.823 -0.361 0.000 0.999 154 V HN 0.962 nan 8.190 nan 0.000 0.424 155 Q N 6.632 126.240 119.800 -0.319 0.000 2.523 155 Q HA 0.491 4.832 4.340 0.002 0.000 0.251 155 Q C -1.578 174.286 176.000 -0.225 0.000 1.033 155 Q CA -0.492 55.229 55.803 -0.138 0.000 0.746 155 Q CB 1.247 30.021 28.738 0.060 0.000 1.189 155 Q HN 0.790 nan 8.270 nan 0.000 0.508 156 L N 2.521 123.579 121.223 -0.275 0.000 2.375 156 L HA 0.521 4.863 4.340 0.002 0.000 0.271 156 L C -0.099 176.707 176.870 -0.106 0.000 1.107 156 L CA -0.327 54.308 54.840 -0.342 0.000 0.806 156 L CB 1.105 42.787 42.059 -0.628 0.000 1.146 156 L HN 0.437 nan 8.230 nan 0.000 0.447 157 K N -0.224 120.208 120.400 0.055 0.000 2.435 157 K HA 0.303 4.624 4.320 0.002 0.000 0.251 157 K C -1.019 175.688 176.600 0.178 0.000 0.954 157 K CA -1.016 55.338 56.287 0.111 0.000 0.820 157 K CB 1.981 34.535 32.500 0.091 0.000 1.292 157 K HN 0.403 nan 8.250 nan 0.000 0.436 158 H N 3.077 122.134 119.070 -0.021 0.000 3.082 158 H HA -0.012 4.546 4.556 0.002 0.000 0.275 158 H C -0.658 174.656 175.328 -0.024 0.000 1.032 158 H CA 0.763 56.756 56.048 -0.091 0.000 1.477 158 H CB -0.231 29.370 29.762 -0.268 0.000 1.520 158 H HN 0.503 nan 8.280 nan 0.000 0.521 159 D N 2.710 122.834 120.400 -0.460 0.000 2.697 159 D HA -0.197 4.445 4.640 0.002 0.000 0.235 159 D C -0.850 175.330 176.300 -0.200 0.000 1.167 159 D CA 1.299 55.053 54.000 -0.410 0.000 0.656 159 D CB -1.262 39.192 40.800 -0.577 0.000 1.025 159 D HN 0.753 nan 8.370 nan 0.000 0.419 160 A N -0.260 122.500 122.820 -0.101 0.000 2.594 160 A HA 0.596 4.917 4.320 0.002 0.000 0.296 160 A C -2.866 174.727 177.584 0.016 0.000 1.056 160 A CA -1.248 50.769 52.037 -0.033 0.000 0.693 160 A CB 1.485 20.486 19.000 0.001 0.000 1.278 160 A HN -0.126 nan 8.150 nan 0.000 0.408 161 P HA 0.319 nan 4.420 nan 0.000 0.264 161 P C 0.514 177.842 177.300 0.046 0.000 1.183 161 P CA 0.884 64.002 63.100 0.030 0.000 0.763 161 P CB 0.867 32.576 31.700 0.014 0.000 0.807 162 G N 1.316 110.148 108.800 0.052 0.000 2.938 162 G HA2 0.638 4.599 3.960 0.002 0.000 0.258 162 G HA3 0.638 4.599 3.960 0.002 0.000 0.258 162 G C -1.298 173.568 174.900 -0.057 0.000 1.356 162 G CA -0.577 44.513 45.100 -0.017 0.000 1.052 162 G HN 0.519 nan 8.290 nan 0.000 0.550 163 V N -1.342 118.489 119.914 -0.138 0.000 3.087 163 V HA 0.662 4.783 4.120 0.002 0.000 0.306 163 V C -1.968 173.979 176.094 -0.245 0.000 1.187 163 V CA -0.919 61.322 62.300 -0.099 0.000 0.999 163 V CB 2.186 34.010 31.823 0.002 0.000 1.049 163 V HN 0.614 nan 8.190 nan 0.000 0.431 164 Y N 2.933 123.220 120.300 -0.022 0.000 2.345 164 Y HA 0.547 5.098 4.550 0.002 0.000 0.331 164 Y C -0.130 175.772 175.900 0.004 0.000 0.959 164 Y CA -0.868 57.210 58.100 -0.036 0.000 1.204 164 Y CB 1.408 39.896 38.460 0.046 0.000 1.135 164 Y HN 0.572 nan 8.280 nan 0.000 0.477 165 D N 4.142 124.543 120.400 0.002 0.000 2.274 165 D HA 0.236 4.878 4.640 0.002 0.000 0.239 165 D C -1.012 175.207 176.300 -0.135 0.000 1.104 165 D CA 0.012 53.960 54.000 -0.087 0.000 0.840 165 D CB 0.769 41.348 40.800 -0.368 0.000 1.100 165 D HN 0.241 nan 8.370 nan 0.000 0.477 166 F N 0.618 120.676 119.950 0.180 0.000 2.375 166 F HA 0.436 4.964 4.527 0.002 0.000 0.361 166 F C 1.373 177.365 175.800 0.320 0.000 1.117 166 F CA -0.282 57.877 58.000 0.265 0.000 1.037 166 F CB 1.886 41.054 39.000 0.281 0.000 1.192 166 F HN 0.558 nan 8.300 nan 0.000 0.452 167 G N 2.927 111.986 108.800 0.431 0.000 2.179 167 G HA2 -0.238 3.723 3.960 0.002 0.000 0.220 167 G HA3 -0.238 3.723 3.960 0.002 0.000 0.220 167 G C -0.608 174.545 174.900 0.421 0.000 0.990 167 G CA 0.124 45.469 45.100 0.409 0.000 0.646 167 G HN 1.009 nan 8.290 nan 0.000 0.517 168 Y N -1.393 119.010 120.300 0.170 0.000 2.677 168 Y HA 0.730 5.281 4.550 0.002 0.000 0.334 168 Y C -0.889 175.100 175.900 0.149 0.000 1.196 168 Y CA -2.448 55.737 58.100 0.141 0.000 1.059 168 Y CB 0.639 39.176 38.460 0.129 0.000 1.315 168 Y HN 0.194 nan 8.280 nan 0.000 0.455 169 I N 2.646 123.311 120.570 0.158 0.000 2.331 169 I HA 0.229 4.400 4.170 0.002 0.000 0.292 169 I C -0.652 175.596 176.117 0.218 0.000 0.998 169 I CA -0.419 60.965 61.300 0.139 0.000 1.267 169 I CB 1.180 39.300 38.000 0.199 0.000 1.386 169 I HN 0.577 nan 8.210 nan 0.000 0.476 170 D N 5.768 126.229 120.400 0.102 0.000 2.468 170 D HA 0.081 4.723 4.640 0.002 0.000 0.218 170 D C 0.702 176.996 176.300 -0.010 0.000 1.155 170 D CA -0.195 53.882 54.000 0.128 0.000 0.924 170 D CB 0.641 41.488 40.800 0.078 0.000 1.029 170 D HN 0.381 nan 8.370 nan 0.000 0.515 171 D N 0.800 121.214 120.400 0.024 0.000 2.280 171 D HA -0.205 4.436 4.640 0.002 0.000 0.206 171 D C 1.908 177.948 176.300 -0.432 0.000 0.988 171 D CA 1.363 55.254 54.000 -0.183 0.000 0.886 171 D CB 0.145 40.885 40.800 -0.101 0.000 0.914 171 D HN 0.463 nan 8.370 nan 0.000 0.473 172 S N -0.458 115.095 115.700 -0.246 0.000 2.446 172 S HA -0.024 4.447 4.470 0.002 0.000 0.225 172 S C 1.665 176.117 174.600 -0.246 0.000 1.016 172 S CA 0.204 58.266 58.200 -0.230 0.000 0.943 172 S CB 0.056 63.191 63.200 -0.108 0.000 0.786 172 S HN -0.005 nan 8.310 nan 0.000 0.508 173 K N 0.995 121.240 120.400 -0.259 0.000 2.442 173 K HA 0.051 4.373 4.320 0.002 0.000 0.198 173 K C 0.400 176.870 176.600 -0.217 0.000 1.044 173 K CA 0.613 56.758 56.287 -0.236 0.000 0.948 173 K CB -0.375 31.945 32.500 -0.301 0.000 0.762 173 K HN 0.838 nan 8.250 nan 0.000 0.472 174 Y N -3.128 116.929 120.300 -0.405 0.000 2.705 174 Y HA 0.606 5.158 4.550 0.002 0.000 0.332 174 Y C -0.151 175.659 175.900 -0.150 0.000 1.157 174 Y CA -1.307 56.639 58.100 -0.257 0.000 1.091 174 Y CB 1.078 39.354 38.460 -0.307 0.000 1.301 174 Y HN -0.229 nan 8.280 nan 0.000 0.488 175 T N -0.590 113.968 114.554 0.006 0.000 2.864 175 T HA 0.644 4.995 4.350 0.002 0.000 0.289 175 T C 0.340 175.097 174.700 0.094 0.000 1.082 175 T CA 0.249 62.299 62.100 -0.083 0.000 1.009 175 T CB 0.754 69.603 68.868 -0.032 0.000 1.234 175 T HN 2.024 nan 8.240 nan 0.000 0.526 176 G N 1.822 110.644 108.800 0.036 0.000 2.566 176 G HA2 -0.118 3.844 3.960 0.002 0.000 0.280 176 G HA3 -0.118 3.844 3.960 0.002 0.000 0.280 176 G C -0.110 174.890 174.900 0.166 0.000 1.225 176 G CA 0.320 45.476 45.100 0.093 0.000 0.966 176 G HN 1.957 nan 8.290 nan 0.000 0.560 177 S N -1.125 114.666 115.700 0.152 0.000 2.548 177 S HA 0.713 5.184 4.470 0.002 0.000 0.286 177 S C -0.205 174.363 174.600 -0.053 0.000 1.098 177 S CA -0.693 57.592 58.200 0.141 0.000 0.930 177 S CB 2.049 65.297 63.200 0.081 0.000 1.070 177 S HN 0.943 nan 8.310 nan 0.000 0.480 178 I N 2.550 123.018 120.570 -0.171 0.000 2.587 178 I HA 0.112 4.284 4.170 0.002 0.000 0.284 178 I C 0.245 176.120 176.117 -0.403 0.000 1.134 178 I CA 0.370 61.393 61.300 -0.461 0.000 1.410 178 I CB 0.516 38.165 38.000 -0.584 0.000 1.392 178 I HN 0.630 nan 8.210 nan 0.000 0.545 179 T N 6.183 120.433 114.554 -0.507 0.000 2.799 179 T HA 0.409 4.761 4.350 0.002 0.000 0.286 179 T C -0.578 173.906 174.700 -0.360 0.000 0.973 179 T CA -0.231 61.689 62.100 -0.301 0.000 1.035 179 T CB 0.447 69.177 68.868 -0.229 0.000 0.932 179 T HN 0.166 nan 8.240 nan 0.000 0.469 180 Y N 1.073 121.329 120.300 -0.072 0.000 2.457 180 Y HA 0.641 5.193 4.550 0.002 0.000 0.333 180 Y C 0.871 176.772 175.900 0.002 0.000 1.119 180 Y CA -0.544 57.514 58.100 -0.070 0.000 1.143 180 Y CB 2.228 40.644 38.460 -0.075 0.000 1.230 180 Y HN 0.529 nan 8.280 nan 0.000 0.469 181 T N 1.418 116.085 114.554 0.188 0.000 2.894 181 T HA 0.264 4.615 4.350 0.002 0.000 0.309 181 T C -1.571 173.225 174.700 0.160 0.000 1.208 181 T CA -0.941 61.257 62.100 0.163 0.000 1.016 181 T CB 0.743 69.718 68.868 0.179 0.000 1.192 181 T HN 0.486 nan 8.240 nan 0.000 0.491 182 D N 2.211 122.696 120.400 0.143 0.000 2.414 182 D HA 0.468 5.109 4.640 0.002 0.000 0.242 182 D C -0.111 176.293 176.300 0.173 0.000 1.129 182 D CA 0.121 54.198 54.000 0.129 0.000 0.885 182 D CB 1.217 42.070 40.800 0.088 0.000 1.198 182 D HN 0.673 nan 8.370 nan 0.000 0.437 183 A N 1.801 124.723 122.820 0.170 0.000 2.271 183 A HA 0.264 4.586 4.320 0.002 0.000 0.317 183 A C -0.329 177.313 177.584 0.097 0.000 1.245 183 A CA -0.739 51.427 52.037 0.215 0.000 0.857 183 A CB 0.688 19.877 19.000 0.315 0.000 1.175 183 A HN 0.394 nan 8.150 nan 0.000 0.512 184 D N 2.414 122.874 120.400 0.101 0.000 2.411 184 D HA 0.251 4.892 4.640 0.002 0.000 0.225 184 D C 0.952 177.205 176.300 -0.078 0.000 1.156 184 D CA 0.291 54.292 54.000 0.002 0.000 0.874 184 D CB 0.710 41.532 40.800 0.036 0.000 1.034 184 D HN 0.336 nan 8.370 nan 0.000 0.502 185 S N 1.655 117.171 115.700 -0.306 0.000 2.622 185 S HA 0.004 4.476 4.470 0.002 0.000 0.236 185 S C 1.625 175.971 174.600 -0.423 0.000 0.956 185 S CA 0.108 57.936 58.200 -0.620 0.000 0.971 185 S CB -0.370 61.876 63.200 -1.590 0.000 0.782 185 S HN 0.370 nan 8.310 nan 0.000 0.468 186 S N 2.534 118.101 115.700 -0.221 0.000 2.359 186 S HA -0.254 4.218 4.470 0.002 0.000 0.223 186 S C 1.592 176.099 174.600 -0.156 0.000 1.039 186 S CA 1.168 59.276 58.200 -0.153 0.000 1.042 186 S CB -0.771 62.386 63.200 -0.072 0.000 0.915 186 S HN 0.713 nan 8.310 nan 0.000 0.439 187 Q N 0.801 120.517 119.800 -0.140 0.000 2.246 187 Q HA 0.390 4.731 4.340 0.002 0.000 0.202 187 Q C 1.154 176.878 176.000 -0.460 0.000 0.883 187 Q CA 0.238 55.916 55.803 -0.208 0.000 0.952 187 Q CB 0.482 29.177 28.738 -0.070 0.000 1.078 187 Q HN 0.829 nan 8.270 nan 0.000 0.493 188 G N 0.193 108.776 108.800 -0.361 0.000 2.175 188 G HA2 -0.274 3.688 3.960 0.002 0.000 0.244 188 G HA3 -0.274 3.688 3.960 0.002 0.000 0.244 188 G C -0.255 174.606 174.900 -0.065 0.000 0.982 188 G CA -0.100 44.831 45.100 -0.282 0.000 0.641 188 G HN 0.271 nan 8.290 nan 0.000 0.527 189 Y N -1.387 119.021 120.300 0.181 0.000 2.545 189 Y HA 0.681 5.232 4.550 0.002 0.000 0.324 189 Y C 0.262 176.380 175.900 0.363 0.000 1.220 189 Y CA -1.894 56.404 58.100 0.331 0.000 1.290 189 Y CB 0.492 39.127 38.460 0.291 0.000 1.355 189 Y HN 0.088 nan 8.280 nan 0.000 0.516 190 W N 1.248 122.933 121.300 0.642 0.000 2.085 190 W HA 0.557 5.218 4.660 0.002 0.000 0.392 190 W C 0.387 177.181 176.519 0.458 0.000 0.862 190 W CA -0.754 56.925 57.345 0.557 0.000 1.542 190 W CB 0.251 30.036 29.460 0.541 0.000 1.672 190 W HN 0.549 nan 8.180 nan 0.000 0.309 191 G N 1.763 110.870 108.800 0.513 0.000 2.477 191 G HA2 0.706 4.667 3.960 0.002 0.000 0.304 191 G HA3 0.706 4.667 3.960 0.002 0.000 0.304 191 G C -1.185 173.989 174.900 0.457 0.000 1.175 191 G CA -0.464 44.877 45.100 0.401 0.000 0.907 191 G HN 0.298 nan 8.290 nan 0.000 0.509 192 F N -1.955 118.075 119.950 0.132 0.000 2.869 192 F HA 0.800 5.328 4.527 0.002 0.000 0.325 192 F C -0.427 175.364 175.800 -0.015 0.000 1.184 192 F CA -1.875 56.173 58.000 0.080 0.000 0.951 192 F CB 1.392 40.466 39.000 0.124 0.000 1.421 192 F HN 0.303 nan 8.300 nan 0.000 0.501 193 S N 0.731 116.432 115.700 0.003 0.000 2.539 193 S HA 0.355 4.826 4.470 0.002 0.000 0.235 193 S C -0.407 174.067 174.600 -0.210 0.000 1.326 193 S CA -0.499 57.577 58.200 -0.207 0.000 1.183 193 S CB 0.374 63.526 63.200 -0.080 0.000 1.073 193 S HN 1.007 nan 8.310 nan 0.000 0.480 194 T N 0.213 114.463 114.554 -0.506 0.000 2.908 194 T HA 0.027 4.379 4.350 0.002 0.000 0.325 194 T C 0.529 175.049 174.700 -0.299 0.000 1.092 194 T CA 0.135 61.998 62.100 -0.395 0.000 1.125 194 T CB 0.359 68.802 68.868 -0.708 0.000 1.016 194 T HN 0.401 nan 8.240 nan 0.000 0.550 195 D N 1.857 122.169 120.400 -0.147 0.000 2.348 195 D HA 0.261 4.903 4.640 0.002 0.000 0.211 195 D C 1.078 177.337 176.300 -0.069 0.000 0.998 195 D CA 0.926 54.874 54.000 -0.087 0.000 0.873 195 D CB 0.218 40.989 40.800 -0.048 0.000 0.925 195 D HN 0.905 nan 8.370 nan 0.000 0.524 196 G N -0.051 108.711 108.800 -0.063 0.000 2.315 196 G HA2 0.371 4.332 3.960 0.002 0.000 0.294 196 G HA3 0.371 4.332 3.960 0.002 0.000 0.294 196 G C -2.057 172.905 174.900 0.102 0.000 1.300 196 G CA -0.902 44.199 45.100 0.002 0.000 0.843 196 G HN 0.101 nan 8.290 nan 0.000 0.527 197 Y N -1.739 118.581 120.300 0.034 0.000 2.581 197 Y HA 0.890 5.442 4.550 0.003 0.000 0.345 197 Y C -0.253 175.549 175.900 -0.163 0.000 1.036 197 Y CA -1.262 56.767 58.100 -0.118 0.000 1.042 197 Y CB 1.910 40.330 38.460 -0.066 0.000 1.289 197 Y HN 0.787 nan 8.280 nan 0.000 0.471 198 S N 1.585 117.202 115.700 -0.139 0.000 2.536 198 S HA 0.738 5.210 4.470 0.002 0.000 0.287 198 S C -1.413 173.181 174.600 -0.010 0.000 1.101 198 S CA -0.676 57.470 58.200 -0.090 0.000 0.950 198 S CB 0.798 63.925 63.200 -0.122 0.000 1.056 198 S HN 0.630 nan 8.310 nan 0.000 0.481 199 I N 3.912 124.550 120.570 0.115 0.000 2.378 199 I HA 0.517 4.689 4.170 0.002 0.000 0.291 199 I C 1.178 177.354 176.117 0.099 0.000 0.992 199 I CA -0.017 61.411 61.300 0.214 0.000 1.154 199 I CB 1.232 39.409 38.000 0.295 0.000 1.315 199 I HN 0.965 nan 8.210 nan 0.000 0.448 200 G N 5.491 114.353 108.800 0.103 0.000 2.660 200 G HA2 -0.330 3.632 3.960 0.002 0.000 0.321 200 G HA3 -0.330 3.632 3.960 0.002 0.000 0.321 200 G C 0.512 175.411 174.900 -0.001 0.000 1.246 200 G CA 0.710 45.830 45.100 0.033 0.000 1.000 200 G HN 0.614 nan 8.290 nan 0.000 0.550 201 D N 2.001 122.393 120.400 -0.014 0.000 2.349 201 D HA 0.330 4.971 4.640 0.002 0.000 0.214 201 D C 1.677 177.962 176.300 -0.025 0.000 1.063 201 D CA 0.939 54.925 54.000 -0.023 0.000 0.847 201 D CB -0.331 40.455 40.800 -0.025 0.000 0.933 201 D HN 0.680 nan 8.370 nan 0.000 0.513 202 G N 0.697 109.486 108.800 -0.017 0.000 2.785 202 G HA2 0.191 4.152 3.960 0.002 0.000 0.256 202 G HA3 0.191 4.152 3.960 0.002 0.000 0.256 202 G C 0.442 175.321 174.900 -0.034 0.000 1.248 202 G CA -0.240 44.848 45.100 -0.019 0.000 0.914 202 G HN 0.184 nan 8.290 nan 0.000 0.580 203 S N -1.136 114.539 115.700 -0.042 0.000 2.632 203 S HA 0.476 4.947 4.470 0.002 0.000 0.267 203 S C 0.607 175.150 174.600 -0.095 0.000 1.276 203 S CA -0.068 58.095 58.200 -0.061 0.000 0.998 203 S CB 1.466 64.633 63.200 -0.056 0.000 0.953 203 S HN 0.973 nan 8.310 nan 0.000 0.547 204 S N 0.657 116.288 115.700 -0.114 0.000 2.584 204 S HA 0.306 4.777 4.470 0.002 0.000 0.270 204 S C 0.255 174.714 174.600 -0.236 0.000 1.346 204 S CA -0.484 57.613 58.200 -0.171 0.000 1.018 204 S CB 0.524 63.641 63.200 -0.139 0.000 0.899 204 S HN 0.859 nan 8.310 nan 0.000 0.542 205 S N 1.140 116.597 115.700 -0.405 0.000 2.586 205 S HA 0.351 4.822 4.470 0.002 0.000 0.274 205 S C 1.240 175.684 174.600 -0.261 0.000 1.281 205 S CA -0.128 57.778 58.200 -0.489 0.000 1.035 205 S CB 0.882 63.366 63.200 -1.192 0.000 0.962 205 S HN 0.951 nan 8.310 nan 0.000 0.512 206 S N 2.381 117.982 115.700 -0.165 0.000 2.486 206 S HA 0.119 4.591 4.470 0.002 0.000 0.220 206 S C 0.852 175.426 174.600 -0.043 0.000 1.011 206 S CA 0.139 58.288 58.200 -0.084 0.000 0.921 206 S CB -0.140 63.028 63.200 -0.054 0.000 0.785 206 S HN 0.560 nan 8.310 nan 0.000 0.517 207 S N 2.025 117.712 115.700 -0.022 0.000 2.592 207 S HA 0.593 5.065 4.470 0.002 0.000 0.305 207 S C 0.646 175.336 174.600 0.151 0.000 1.118 207 S CA -0.623 57.614 58.200 0.061 0.000 1.075 207 S CB -0.529 62.726 63.200 0.092 0.000 1.107 207 S HN 0.608 nan 8.310 nan 0.000 0.503 208 G N 3.209 112.073 108.800 0.106 0.000 2.712 208 G HA2 0.478 4.440 3.960 0.002 0.000 0.258 208 G HA3 0.478 4.440 3.960 0.002 0.000 0.258 208 G C -0.425 174.616 174.900 0.235 0.000 1.241 208 G CA -0.319 44.858 45.100 0.128 0.000 0.923 208 G HN 0.796 nan 8.290 nan 0.000 0.548 209 F N -2.093 117.864 119.950 0.010 0.000 2.715 209 F HA 0.748 5.277 4.527 0.002 0.000 0.318 209 F C -0.226 175.513 175.800 -0.101 0.000 1.141 209 F CA -1.158 56.827 58.000 -0.026 0.000 0.950 209 F CB 1.497 40.486 39.000 -0.017 0.000 1.374 209 F HN 0.612 nan 8.300 nan 0.000 0.477 210 S N 0.944 116.660 115.700 0.027 0.000 2.473 210 S HA 0.955 5.426 4.470 0.002 0.000 0.307 210 S C -0.777 173.779 174.600 -0.074 0.000 1.094 210 S CA -0.027 58.092 58.200 -0.135 0.000 1.070 210 S CB 1.225 64.400 63.200 -0.043 0.000 1.019 210 S HN 1.484 nan 8.310 nan 0.000 0.480 211 A N 2.571 125.206 122.820 -0.308 0.000 2.507 211 A HA 0.951 5.273 4.320 0.002 0.000 0.284 211 A C -0.668 176.852 177.584 -0.107 0.000 1.281 211 A CA -1.039 50.885 52.037 -0.188 0.000 0.744 211 A CB 0.858 19.731 19.000 -0.210 0.000 1.332 211 A HN 1.556 nan 8.150 nan 0.000 0.454 212 I N -3.674 116.930 120.570 0.056 0.000 2.934 212 I HA 0.854 5.025 4.170 0.002 0.000 0.306 212 I C -0.267 176.065 176.117 0.359 0.000 1.110 212 I CA -1.154 60.303 61.300 0.261 0.000 1.019 212 I CB 2.392 40.515 38.000 0.204 0.000 1.227 212 I HN 0.758 nan 8.210 nan 0.000 0.434 213 A N 2.569 125.694 122.820 0.508 0.000 2.412 213 A HA 0.495 4.817 4.320 0.002 0.000 0.334 213 A C -1.017 176.833 177.584 0.444 0.000 1.419 213 A CA -0.205 52.135 52.037 0.504 0.000 0.930 213 A CB -0.101 19.200 19.000 0.502 0.000 1.149 213 A HN 0.679 nan 8.150 nan 0.000 0.515 214 D N 2.804 123.398 120.400 0.323 0.000 2.461 214 D HA 0.233 4.874 4.640 0.002 0.000 0.240 214 D C 1.420 177.856 176.300 0.227 0.000 1.094 214 D CA 0.281 54.433 54.000 0.254 0.000 0.868 214 D CB 1.189 42.094 40.800 0.174 0.000 1.062 214 D HN 0.450 nan 8.370 nan 0.000 0.530 215 T N -0.177 114.506 114.554 0.215 0.000 3.051 215 T HA 0.022 4.374 4.350 0.002 0.000 0.269 215 T C 1.653 176.464 174.700 0.185 0.000 1.127 215 T CA 0.649 62.856 62.100 0.178 0.000 1.107 215 T CB 0.057 69.040 68.868 0.192 0.000 0.898 215 T HN 0.295 nan 8.240 nan 0.000 0.517 216 G N 0.449 109.367 108.800 0.195 0.000 2.985 216 G HA2 0.240 4.201 3.960 0.002 0.000 0.209 216 G HA3 0.240 4.201 3.960 0.002 0.000 0.209 216 G C 0.309 175.321 174.900 0.187 0.000 1.165 216 G CA -0.103 45.118 45.100 0.201 0.000 0.776 216 G HN 0.511 nan 8.290 nan 0.000 0.541 217 T N 0.145 114.801 114.554 0.171 0.000 2.797 217 T HA 0.381 4.732 4.350 0.002 0.000 0.279 217 T C 1.256 176.039 174.700 0.139 0.000 0.991 217 T CA -0.364 61.821 62.100 0.142 0.000 0.979 217 T CB 1.983 70.924 68.868 0.121 0.000 0.943 217 T HN -0.044 nan 8.240 nan 0.000 0.444 218 T N 3.034 117.653 114.554 0.108 0.000 2.732 218 T HA 0.133 4.484 4.350 0.002 0.000 0.261 218 T C 0.954 175.669 174.700 0.025 0.000 1.040 218 T CA 0.961 63.114 62.100 0.088 0.000 1.145 218 T CB -0.107 68.775 68.868 0.023 0.000 0.866 218 T HN 0.328 nan 8.240 nan 0.000 0.427 219 L N 0.078 121.285 121.223 -0.025 0.000 2.397 219 L HA 0.534 4.876 4.340 0.002 0.000 0.266 219 L C -0.250 176.631 176.870 0.018 0.000 1.040 219 L CA -1.096 53.719 54.840 -0.040 0.000 0.800 219 L CB 0.816 42.829 42.059 -0.077 0.000 1.324 219 L HN 0.034 nan 8.230 nan 0.000 0.469 220 I N 2.214 122.776 120.570 -0.013 0.000 2.291 220 I HA 0.220 4.391 4.170 0.002 0.000 0.290 220 I C -0.660 175.397 176.117 -0.099 0.000 1.050 220 I CA -0.137 61.135 61.300 -0.047 0.000 1.245 220 I CB 0.604 38.543 38.000 -0.102 0.000 1.405 220 I HN 0.241 nan 8.210 nan 0.000 0.478 221 L N 7.809 128.991 121.223 -0.069 0.000 2.270 221 L HA 0.487 4.828 4.340 0.002 0.000 0.286 221 L C -0.155 176.638 176.870 -0.128 0.000 1.059 221 L CA -0.154 54.642 54.840 -0.074 0.000 0.839 221 L CB 0.340 42.386 42.059 -0.022 0.000 1.221 221 L HN 0.476 nan 8.230 nan 0.000 0.431 222 L N 1.213 122.313 121.223 -0.205 0.000 2.298 222 L HA 0.526 4.868 4.340 0.002 0.000 0.268 222 L C -0.258 176.480 176.870 -0.220 0.000 1.010 222 L CA -1.066 53.595 54.840 -0.299 0.000 0.812 222 L CB 1.698 43.461 42.059 -0.493 0.000 1.331 222 L HN 0.386 nan 8.230 nan 0.000 0.450 223 D N 0.183 120.436 120.400 -0.244 0.000 2.341 223 D HA 0.011 4.653 4.640 0.002 0.000 0.245 223 D C 0.706 176.934 176.300 -0.120 0.000 1.106 223 D CA -0.055 53.860 54.000 -0.142 0.000 0.905 223 D CB 1.001 41.729 40.800 -0.120 0.000 1.202 223 D HN 0.389 nan 8.370 nan 0.000 0.426 224 D N 1.325 121.699 120.400 -0.043 0.000 2.191 224 D HA -0.236 4.406 4.640 0.002 0.000 0.190 224 D C 1.487 177.780 176.300 -0.012 0.000 1.007 224 D CA 1.317 55.320 54.000 0.005 0.000 0.865 224 D CB 0.260 41.083 40.800 0.038 0.000 0.929 224 D HN 0.422 nan 8.370 nan 0.000 0.447 225 E N 0.308 120.492 120.200 -0.026 0.000 2.153 225 E HA -0.066 4.285 4.350 0.002 0.000 0.194 225 E C 2.172 178.737 176.600 -0.059 0.000 0.988 225 E CA 0.415 56.806 56.400 -0.015 0.000 0.811 225 E CB -0.185 29.519 29.700 0.005 0.000 0.746 225 E HN 0.391 nan 8.360 nan 0.000 0.466 226 I N -0.921 119.548 120.570 -0.168 0.000 2.584 226 I HA -0.146 4.025 4.170 0.002 0.000 0.255 226 I C 1.791 177.731 176.117 -0.296 0.000 1.145 226 I CA 0.314 61.413 61.300 -0.335 0.000 1.462 226 I CB 0.150 37.785 38.000 -0.610 0.000 1.102 226 I HN -0.017 nan 8.210 nan 0.000 0.433 227 V N -0.170 119.603 119.914 -0.234 0.000 2.548 227 V HA -0.173 3.949 4.120 0.002 0.000 0.249 227 V C 2.419 178.428 176.094 -0.143 0.000 1.055 227 V CA 1.617 63.787 62.300 -0.217 0.000 1.065 227 V CB -0.420 31.325 31.823 -0.130 0.000 0.681 227 V HN 0.325 nan 8.190 nan 0.000 0.462 228 S N 0.781 116.446 115.700 -0.058 0.000 2.368 228 S HA -0.086 4.385 4.470 0.002 0.000 0.224 228 S C 2.243 176.843 174.600 -0.001 0.000 1.029 228 S CA 1.308 59.514 58.200 0.010 0.000 0.988 228 S CB -0.422 62.819 63.200 0.068 0.000 0.838 228 S HN 0.634 nan 8.310 nan 0.000 0.462 229 A N 0.189 123.006 122.820 -0.005 0.000 2.019 229 A HA -0.088 4.233 4.320 0.002 0.000 0.219 229 A C 1.900 179.485 177.584 0.000 0.000 1.164 229 A CA 1.278 53.331 52.037 0.027 0.000 0.644 229 A CB -0.664 18.391 19.000 0.093 0.000 0.805 229 A HN 0.589 nan 8.150 nan 0.000 0.449 230 Y N -1.255 118.918 120.300 -0.213 0.000 2.176 230 Y HA -0.108 4.444 4.550 0.002 0.000 0.291 230 Y C 1.964 177.636 175.900 -0.380 0.000 1.122 230 Y CA 1.561 59.455 58.100 -0.343 0.000 1.128 230 Y CB -0.432 37.648 38.460 -0.634 0.000 1.005 230 Y HN 0.317 nan 8.280 nan 0.000 0.509 231 Y N 0.582 120.713 120.300 -0.281 0.000 2.574 231 Y HA -0.075 4.477 4.550 0.003 0.000 0.294 231 Y C 2.149 177.921 175.900 -0.214 0.000 1.142 231 Y CA 1.325 59.232 58.100 -0.322 0.000 1.314 231 Y CB -0.484 37.771 38.460 -0.340 0.000 0.991 231 Y HN 0.230 nan 8.280 nan 0.000 0.555 232 E N -0.032 120.136 120.200 -0.053 0.000 2.472 232 E HA -0.126 4.225 4.350 0.002 0.000 0.200 232 E C 1.231 177.778 176.600 -0.088 0.000 1.046 232 E CA 0.804 57.185 56.400 -0.031 0.000 0.871 232 E CB 0.032 29.726 29.700 -0.010 0.000 0.806 232 E HN 0.267 nan 8.360 nan 0.000 0.533 233 Q N -0.631 119.051 119.800 -0.198 0.000 2.171 233 Q HA 0.204 4.545 4.340 0.002 0.000 0.218 233 Q C -0.744 175.093 176.000 -0.272 0.000 0.822 233 Q CA -0.026 55.648 55.803 -0.214 0.000 0.987 233 Q CB 1.652 30.249 28.738 -0.235 0.000 1.144 233 Q HN 0.031 nan 8.270 nan 0.000 0.494 234 V N 1.791 121.541 119.914 -0.273 0.000 2.318 234 V HA 0.228 4.349 4.120 0.002 0.000 0.271 234 V C 0.351 176.391 176.094 -0.089 0.000 1.030 234 V CA -0.403 61.751 62.300 -0.244 0.000 0.844 234 V CB 1.393 33.053 31.823 -0.272 0.000 1.015 234 V HN 0.070 nan 8.190 nan 0.000 0.460 235 S N 3.882 119.535 115.700 -0.077 0.000 2.546 235 S HA 0.322 4.793 4.470 0.002 0.000 0.290 235 S C 1.396 176.020 174.600 0.040 0.000 1.290 235 S CA 0.767 58.958 58.200 -0.015 0.000 1.069 235 S CB 0.487 63.679 63.200 -0.014 0.000 0.846 235 S HN 1.536 nan 8.310 nan 0.000 0.495 236 G N 1.964 110.799 108.800 0.058 0.000 2.166 236 G HA2 -0.209 3.752 3.960 0.002 0.000 0.260 236 G HA3 -0.209 3.752 3.960 0.002 0.000 0.260 236 G C 0.247 175.227 174.900 0.134 0.000 0.986 236 G CA 0.058 45.211 45.100 0.087 0.000 0.683 236 G HN 1.217 nan 8.290 nan 0.000 0.527 237 A N -0.512 122.399 122.820 0.153 0.000 2.445 237 A HA 0.627 4.948 4.320 0.002 0.000 0.242 237 A C 0.497 178.173 177.584 0.154 0.000 1.075 237 A CA 1.185 53.352 52.037 0.217 0.000 0.777 237 A CB 0.587 19.748 19.000 0.269 0.000 1.013 237 A HN 1.254 nan 8.150 nan 0.000 0.493 238 Q N 1.063 120.931 119.800 0.114 0.000 2.320 238 Q HA 0.251 4.592 4.340 0.002 0.000 0.272 238 Q C -1.121 174.798 176.000 -0.136 0.000 1.023 238 Q CA -0.431 55.388 55.803 0.027 0.000 0.855 238 Q CB 1.367 30.115 28.738 0.016 0.000 1.367 238 Q HN 0.829 nan 8.270 nan 0.000 0.406 239 E N 2.569 122.583 120.200 -0.310 0.000 1.775 239 E HA 0.072 4.424 4.350 0.002 0.000 0.266 239 E C -0.749 175.674 176.600 -0.295 0.000 1.191 239 E CA -0.028 55.962 56.400 -0.683 0.000 1.048 239 E CB 0.283 29.517 29.700 -0.777 0.000 1.081 239 E HN 0.479 nan 8.360 nan 0.000 0.434 240 S N 4.238 119.819 115.700 -0.200 0.000 2.429 240 S HA -0.035 4.436 4.470 0.002 0.000 0.292 240 S C 0.405 175.000 174.600 -0.009 0.000 1.183 240 S CA -0.465 57.699 58.200 -0.062 0.000 1.088 240 S CB 0.248 63.430 63.200 -0.031 0.000 1.018 240 S HN 0.642 nan 8.310 nan 0.000 0.511 241 Y N 3.609 123.853 120.300 -0.093 0.000 2.632 241 Y HA 0.144 4.696 4.550 0.003 0.000 0.301 241 Y C 1.816 177.694 175.900 -0.037 0.000 1.172 241 Y CA 0.688 58.749 58.100 -0.066 0.000 1.328 241 Y CB 0.150 38.573 38.460 -0.060 0.000 1.016 241 Y HN 0.738 nan 8.280 nan 0.000 0.529 242 E N -0.447 119.741 120.200 -0.020 0.000 2.251 242 E HA 0.210 4.561 4.350 0.002 0.000 0.194 242 E C 1.720 178.276 176.600 -0.072 0.000 0.964 242 E CA 0.867 57.238 56.400 -0.049 0.000 0.868 242 E CB -0.008 29.690 29.700 -0.003 0.000 0.828 242 E HN 0.224 nan 8.360 nan 0.000 0.481 243 A N -0.309 122.488 122.820 -0.039 0.000 2.345 243 A HA 0.460 4.781 4.320 0.002 0.000 0.225 243 A C 1.315 178.904 177.584 0.008 0.000 1.243 243 A CA 0.470 52.500 52.037 -0.011 0.000 0.875 243 A CB -0.632 18.405 19.000 0.062 0.000 0.929 243 A HN 0.275 nan 8.150 nan 0.000 0.502 244 G N -1.285 107.476 108.800 -0.064 0.000 2.338 244 G HA2 0.252 4.213 3.960 0.002 0.000 0.296 244 G HA3 0.252 4.213 3.960 0.002 0.000 0.296 244 G C 0.802 175.774 174.900 0.121 0.000 1.040 244 G CA 0.707 45.767 45.100 -0.066 0.000 1.004 244 G HN 2.103 nan 8.290 nan 0.000 0.509 245 G N -1.788 107.073 108.800 0.103 0.000 2.345 245 G HA2 0.480 4.441 3.960 0.002 0.000 0.285 245 G HA3 0.480 4.441 3.960 0.002 0.000 0.285 245 G C -0.977 173.822 174.900 -0.168 0.000 1.297 245 G CA -0.572 44.570 45.100 0.069 0.000 0.875 245 G HN 0.651 nan 8.290 nan 0.000 0.506 246 Y N 0.105 120.182 120.300 -0.371 0.000 2.308 246 Y HA 0.562 5.114 4.550 0.003 0.000 0.329 246 Y C 1.011 176.607 175.900 -0.506 0.000 1.111 246 Y CA 0.281 58.068 58.100 -0.522 0.000 1.179 246 Y CB 1.733 39.568 38.460 -1.041 0.000 1.201 246 Y HN 0.712 nan 8.280 nan 0.000 0.483 247 V N 1.391 121.222 119.914 -0.138 0.000 3.160 247 V HA 0.875 4.996 4.120 0.002 0.000 0.310 247 V C -1.203 174.921 176.094 0.051 0.000 1.181 247 V CA -1.291 60.919 62.300 -0.151 0.000 1.047 247 V CB 2.313 34.081 31.823 -0.091 0.000 1.068 247 V HN 0.692 nan 8.190 nan 0.000 0.441 248 F N -1.320 118.661 119.950 0.052 0.000 2.877 248 F HA 0.803 5.332 4.527 0.003 0.000 0.319 248 F C -0.278 175.564 175.800 0.070 0.000 1.174 248 F CA -0.658 57.381 58.000 0.066 0.000 0.903 248 F CB 0.932 39.990 39.000 0.096 0.000 1.357 248 F HN 0.707 nan 8.300 nan 0.000 0.472 249 S N -0.031 115.876 115.700 0.345 0.000 2.531 249 S HA 0.201 4.673 4.470 0.002 0.000 0.279 249 S C 0.829 175.610 174.600 0.301 0.000 1.305 249 S CA -0.447 57.883 58.200 0.217 0.000 1.058 249 S CB 0.480 63.780 63.200 0.167 0.000 0.899 249 S HN 0.772 nan 8.310 nan 0.000 0.493 250 c N 3.739 122.428 118.600 0.147 0.000 2.410 250 c HA -0.070 4.501 4.570 0.002 0.000 0.281 250 c C 3.010 177.209 174.090 0.183 0.000 1.318 250 c CA 1.073 57.496 56.329 0.158 0.000 1.776 250 c CB -1.973 40.581 42.510 0.073 0.000 1.942 250 c HN 1.024 nan 8.230 nan 0.000 0.508 251 S N 0.381 116.166 115.700 0.143 0.000 2.474 251 S HA -0.092 4.379 4.470 0.002 0.000 0.235 251 S C 0.667 175.337 174.600 0.117 0.000 0.997 251 S CA 1.057 59.323 58.200 0.110 0.000 0.949 251 S CB -0.840 62.407 63.200 0.080 0.000 0.766 251 S HN 0.638 nan 8.310 nan 0.000 0.517 252 T N 3.153 117.809 114.554 0.170 0.000 2.834 252 T HA 0.225 4.577 4.350 0.002 0.000 0.298 252 T C -0.698 174.042 174.700 0.067 0.000 0.966 252 T CA -0.261 61.904 62.100 0.108 0.000 1.141 252 T CB 0.778 69.715 68.868 0.116 0.000 0.905 252 T HN 0.176 nan 8.240 nan 0.000 0.535 253 D N 4.089 124.491 120.400 0.004 0.000 2.499 253 D HA 0.231 4.873 4.640 0.002 0.000 0.225 253 D C 0.957 177.208 176.300 -0.080 0.000 1.124 253 D CA -0.375 53.618 54.000 -0.012 0.000 0.938 253 D CB 0.412 41.213 40.800 0.002 0.000 1.014 253 D HN 0.529 nan 8.370 nan 0.000 0.517 254 L N 0.516 121.647 121.223 -0.153 0.000 2.472 254 L HA 0.417 4.759 4.340 0.002 0.000 0.273 254 L C -2.076 174.738 176.870 -0.093 0.000 1.254 254 L CA -1.141 53.565 54.840 -0.224 0.000 0.823 254 L CB -0.616 41.231 42.059 -0.354 0.000 1.096 254 L HN 0.022 nan 8.230 nan 0.000 0.521 255 P HA 0.212 nan 4.420 nan 0.000 0.281 255 P C -1.180 176.204 177.300 0.140 0.000 1.264 255 P CA -0.530 62.571 63.100 0.001 0.000 0.824 255 P CB 0.751 32.425 31.700 -0.044 0.000 1.092 256 D N 0.160 120.616 120.400 0.095 0.000 2.361 256 D HA 0.104 4.745 4.640 0.002 0.000 0.239 256 D C -0.534 175.907 176.300 0.234 0.000 1.200 256 D CA 0.745 54.812 54.000 0.111 0.000 0.915 256 D CB 0.247 41.061 40.800 0.024 0.000 1.170 256 D HN 0.248 nan 8.370 nan 0.000 0.444 257 F N 0.367 120.326 119.950 0.014 0.000 2.477 257 F HA 0.250 4.778 4.527 0.003 0.000 0.335 257 F C -0.446 175.372 175.800 0.029 0.000 1.130 257 F CA -0.444 57.546 58.000 -0.017 0.000 0.948 257 F CB 1.614 40.496 39.000 -0.197 0.000 1.154 257 F HN -0.050 nan 8.300 nan 0.000 0.439 258 T N 5.729 119.933 114.554 -0.584 0.000 2.807 258 T HA 0.501 4.853 4.350 0.002 0.000 0.279 258 T C -0.940 173.453 174.700 -0.511 0.000 0.993 258 T CA -0.535 61.327 62.100 -0.397 0.000 0.970 258 T CB 1.527 70.252 68.868 -0.239 0.000 0.950 258 T HN 0.293 nan 8.240 nan 0.000 0.441 259 V N 4.426 124.194 119.914 -0.244 0.000 2.350 259 V HA 0.282 4.403 4.120 0.002 0.000 0.276 259 V C 0.088 176.114 176.094 -0.113 0.000 1.028 259 V CA -0.710 61.525 62.300 -0.109 0.000 0.860 259 V CB 1.386 33.200 31.823 -0.015 0.000 0.990 259 V HN 0.722 nan 8.190 nan 0.000 0.453 260 V N 7.260 127.114 119.914 -0.100 0.000 2.408 260 V HA 0.348 4.470 4.120 0.002 0.000 0.267 260 V C 0.165 176.219 176.094 -0.067 0.000 1.047 260 V CA -0.065 62.172 62.300 -0.103 0.000 0.937 260 V CB 0.882 32.649 31.823 -0.094 0.000 0.999 260 V HN 0.672 nan 8.190 nan 0.000 0.472 261 I N 5.644 126.197 120.570 -0.029 0.000 2.377 261 I HA 0.541 4.712 4.170 0.002 0.000 0.282 261 I C 1.267 177.431 176.117 0.078 0.000 1.091 261 I CA 0.270 61.591 61.300 0.035 0.000 1.207 261 I CB 0.499 38.521 38.000 0.036 0.000 1.429 261 I HN 0.853 nan 8.210 nan 0.000 0.491 262 G N 4.879 113.706 108.800 0.044 0.000 2.846 262 G HA2 -0.341 3.621 3.960 0.002 0.000 0.317 262 G HA3 -0.341 3.621 3.960 0.002 0.000 0.317 262 G C 0.714 175.639 174.900 0.042 0.000 1.210 262 G CA 0.681 45.809 45.100 0.048 0.000 0.972 262 G HN 0.470 nan 8.290 nan 0.000 0.567 263 D N -0.596 119.846 120.400 0.071 0.000 2.338 263 D HA 0.190 4.832 4.640 0.002 0.000 0.208 263 D C 0.872 177.228 176.300 0.093 0.000 0.997 263 D CA 0.295 54.334 54.000 0.064 0.000 0.880 263 D CB 0.067 40.909 40.800 0.069 0.000 0.980 263 D HN 0.309 nan 8.370 nan 0.000 0.509 264 Y N 2.250 122.542 120.300 -0.013 0.000 2.425 264 Y HA 0.150 4.701 4.550 0.002 0.000 0.331 264 Y C 0.031 175.910 175.900 -0.035 0.000 1.157 264 Y CA -0.154 57.934 58.100 -0.019 0.000 1.372 264 Y CB 0.460 38.911 38.460 -0.015 0.000 1.253 264 Y HN -0.390 nan 8.280 nan 0.000 0.536 265 K N 5.636 125.639 120.400 -0.661 0.000 2.404 265 K HA 0.574 4.895 4.320 0.002 0.000 0.257 265 K C -0.860 175.184 176.600 -0.927 0.000 1.026 265 K CA -0.618 55.317 56.287 -0.587 0.000 0.951 265 K CB 0.910 33.219 32.500 -0.317 0.000 1.203 265 K HN 0.722 nan 8.250 nan 0.000 0.446 266 A N 3.402 125.797 122.820 -0.708 0.000 2.437 266 A HA 0.249 4.570 4.320 0.002 0.000 0.303 266 A C 0.033 177.537 177.584 -0.133 0.000 1.324 266 A CA -0.467 51.348 52.037 -0.371 0.000 0.983 266 A CB -0.035 18.999 19.000 0.056 0.000 1.142 266 A HN 0.444 nan 8.150 nan 0.000 0.541 267 V N 4.179 124.004 119.914 -0.148 0.000 2.407 267 V HA 0.301 4.423 4.120 0.002 0.000 0.278 267 V C 0.100 176.183 176.094 -0.019 0.000 1.037 267 V CA -0.533 61.720 62.300 -0.079 0.000 0.900 267 V CB 1.294 33.057 31.823 -0.101 0.000 0.983 267 V HN 0.558 nan 8.190 nan 0.000 0.459 268 V N 6.704 126.654 119.914 0.060 0.000 2.350 268 V HA 0.353 4.475 4.120 0.002 0.000 0.276 268 V C -2.337 173.755 176.094 -0.003 0.000 1.028 268 V CA -2.151 60.205 62.300 0.094 0.000 0.860 268 V CB 1.206 33.193 31.823 0.273 0.000 0.990 268 V HN 0.716 nan 8.190 nan 0.000 0.453 269 P HA 0.193 nan 4.420 nan 0.000 0.275 269 P C 1.181 178.388 177.300 -0.156 0.000 1.227 269 P CA 0.037 62.983 63.100 -0.257 0.000 0.781 269 P CB 1.039 32.415 31.700 -0.540 0.000 0.906 270 G N 3.002 111.763 108.800 -0.065 0.000 2.469 270 G HA2 -0.303 3.659 3.960 0.002 0.000 0.219 270 G HA3 -0.303 3.659 3.960 0.002 0.000 0.219 270 G C 1.172 176.092 174.900 0.033 0.000 1.150 270 G CA 0.764 45.873 45.100 0.015 0.000 0.763 270 G HN 0.500 nan 8.290 nan 0.000 0.561 271 K N -0.322 120.059 120.400 -0.032 0.000 2.059 271 K HA -0.201 4.120 4.320 0.002 0.000 0.212 271 K C 2.203 178.917 176.600 0.190 0.000 1.050 271 K CA 1.783 58.093 56.287 0.039 0.000 0.927 271 K CB -0.518 31.959 32.500 -0.037 0.000 0.714 271 K HN 0.584 nan 8.250 nan 0.000 0.447 272 Y N 0.553 120.860 120.300 0.011 0.000 2.373 272 Y HA -0.080 4.471 4.550 0.003 0.000 0.293 272 Y C 2.062 178.047 175.900 0.142 0.000 1.129 272 Y CA -0.379 57.742 58.100 0.035 0.000 1.226 272 Y CB -0.024 38.460 38.460 0.040 0.000 1.000 272 Y HN 0.008 nan 8.280 nan 0.000 0.549 273 I N 0.015 120.758 120.570 0.289 0.000 2.756 273 I HA -0.201 3.970 4.170 0.002 0.000 0.262 273 I C 0.789 177.162 176.117 0.428 0.000 1.225 273 I CA 0.803 62.264 61.300 0.268 0.000 1.472 273 I CB -1.174 36.925 38.000 0.164 0.000 1.094 273 I HN 0.193 nan 8.210 nan 0.000 0.454 274 N N 1.262 120.222 118.700 0.433 0.000 2.663 274 N HA -0.082 4.659 4.740 0.002 0.000 0.250 274 N C 0.735 176.477 175.510 0.386 0.000 1.129 274 N CA -0.064 53.307 53.050 0.534 0.000 0.995 274 N CB 0.185 38.946 38.487 0.457 0.000 1.324 274 N HN 0.106 nan 8.380 nan 0.000 0.512 275 Y N 3.808 124.263 120.300 0.258 0.000 2.090 275 Y HA 0.150 4.701 4.550 0.002 0.000 0.274 275 Y C 0.557 176.558 175.900 0.169 0.000 1.110 275 Y CA 1.521 59.751 58.100 0.216 0.000 1.092 275 Y CB -0.164 38.452 38.460 0.261 0.000 0.992 275 Y HN 0.470 nan 8.280 nan 0.000 0.479 276 A N -1.213 121.617 122.820 0.016 0.000 2.610 276 A HA 0.583 4.904 4.320 0.002 0.000 0.291 276 A C -2.878 174.696 177.584 -0.016 0.000 1.086 276 A CA -1.557 50.398 52.037 -0.138 0.000 0.677 276 A CB 0.731 19.505 19.000 -0.377 0.000 1.278 276 A HN 0.043 nan 8.150 nan 0.000 0.414 277 P HA 0.167 nan 4.420 nan 0.000 0.271 277 P C 0.894 178.182 177.300 -0.019 0.000 1.216 277 P CA -0.020 63.063 63.100 -0.028 0.000 0.771 277 P CB 0.949 32.632 31.700 -0.030 0.000 0.864 278 V N 2.204 122.113 119.914 -0.010 0.000 2.867 278 V HA -0.116 4.005 4.120 0.002 0.000 0.260 278 V C 0.620 176.692 176.094 -0.036 0.000 1.099 278 V CA 2.361 64.655 62.300 -0.011 0.000 1.122 278 V CB -0.553 31.274 31.823 0.008 0.000 0.708 278 V HN 0.835 nan 8.190 nan 0.000 0.490 279 S N -2.637 113.044 115.700 -0.032 0.000 2.625 279 S HA 0.299 4.770 4.470 0.002 0.000 0.271 279 S C -0.306 174.275 174.600 -0.031 0.000 1.161 279 S CA -0.303 57.877 58.200 -0.034 0.000 0.820 279 S CB 1.276 64.459 63.200 -0.028 0.000 1.137 279 S HN 0.098 nan 8.310 nan 0.000 0.470 280 T N 2.171 116.707 114.554 -0.031 0.000 2.640 280 T HA 0.390 4.741 4.350 0.002 0.000 0.252 280 T C 1.322 176.009 174.700 -0.022 0.000 1.038 280 T CA 1.390 63.472 62.100 -0.029 0.000 1.307 280 T CB -1.239 67.613 68.868 -0.026 0.000 1.014 280 T HN 1.956 nan 8.240 nan 0.000 0.523 281 G N 2.863 111.651 108.800 -0.021 0.000 2.225 281 G HA2 -0.241 3.720 3.960 0.002 0.000 0.264 281 G HA3 -0.241 3.720 3.960 0.002 0.000 0.264 281 G C 0.323 175.217 174.900 -0.010 0.000 1.060 281 G CA 0.211 45.302 45.100 -0.014 0.000 0.833 281 G HN 0.901 nan 8.290 nan 0.000 0.498 282 S N -0.915 114.778 115.700 -0.013 0.000 2.645 282 S HA 0.670 5.141 4.470 0.002 0.000 0.266 282 S C 1.732 176.330 174.600 -0.003 0.000 1.258 282 S CA 0.730 58.925 58.200 -0.009 0.000 0.990 282 S CB 1.058 64.250 63.200 -0.014 0.000 0.967 282 S HN 1.434 nan 8.310 nan 0.000 0.556 283 S N 0.532 116.233 115.700 0.002 0.000 2.524 283 S HA 0.150 4.622 4.470 0.002 0.000 0.215 283 S C 0.532 175.137 174.600 0.008 0.000 0.986 283 S CA 0.175 58.382 58.200 0.011 0.000 0.911 283 S CB -0.480 62.731 63.200 0.018 0.000 0.805 283 S HN 0.871 nan 8.310 nan 0.000 0.501 284 T N 0.112 114.661 114.554 -0.009 0.000 2.767 284 T HA 0.665 5.016 4.350 0.002 0.000 0.284 284 T C -0.258 174.391 174.700 -0.085 0.000 0.973 284 T CA -0.705 61.375 62.100 -0.034 0.000 0.996 284 T CB 0.677 69.533 68.868 -0.019 0.000 0.927 284 T HN 0.235 nan 8.240 nan 0.000 0.456 285 c N 3.537 122.005 118.600 -0.219 0.000 2.454 285 c HA 0.562 5.134 4.570 0.002 0.000 0.336 285 c C -0.377 173.441 174.090 -0.454 0.000 1.189 285 c CA -0.920 55.235 56.329 -0.291 0.000 1.877 285 c CB 0.505 42.843 42.510 -0.287 0.000 2.348 285 c HN 0.965 nan 8.230 nan 0.000 0.508 286 Y N 1.375 121.510 120.300 -0.275 0.000 2.316 286 Y HA 0.477 5.029 4.550 0.004 0.000 0.331 286 Y C 0.800 176.691 175.900 -0.014 0.000 1.083 286 Y CA 0.475 58.497 58.100 -0.129 0.000 1.206 286 Y CB 0.624 39.115 38.460 0.051 0.000 1.195 286 Y HN 0.837 nan 8.280 nan 0.000 0.497 287 G N 2.723 111.369 108.800 -0.256 0.000 2.483 287 G HA2 0.319 4.280 3.960 0.002 0.000 0.248 287 G HA3 0.319 4.280 3.960 0.002 0.000 0.248 287 G C 0.883 175.889 174.900 0.177 0.000 1.248 287 G CA -0.142 45.143 45.100 0.309 0.000 0.838 287 G HN 1.021 nan 8.290 nan 0.000 0.566 288 G N 0.633 109.603 108.800 0.285 0.000 2.448 288 G HA2 0.025 3.986 3.960 0.002 0.000 0.218 288 G HA3 0.025 3.986 3.960 0.002 0.000 0.218 288 G C 0.724 175.624 174.900 0.001 0.000 1.135 288 G CA 0.044 45.230 45.100 0.143 0.000 0.784 288 G HN 0.568 nan 8.290 nan 0.000 0.543 289 I N 1.089 121.629 120.570 -0.050 0.000 2.315 289 I HA 0.342 4.513 4.170 0.002 0.000 0.291 289 I C -0.260 175.862 176.117 0.008 0.000 1.006 289 I CA -0.516 60.666 61.300 -0.196 0.000 1.265 289 I CB 1.488 39.110 38.000 -0.630 0.000 1.387 289 I HN 0.040 nan 8.210 nan 0.000 0.475 290 Q N 3.299 123.086 119.800 -0.022 0.000 3.022 290 Q HA 0.471 4.813 4.340 0.002 0.000 0.313 290 Q C -0.587 175.430 176.000 0.029 0.000 1.018 290 Q CA -0.719 55.123 55.803 0.066 0.000 0.799 290 Q CB 1.714 30.503 28.738 0.085 0.000 1.498 290 Q HN 0.603 nan 8.270 nan 0.000 0.494 291 S N 0.532 116.282 115.700 0.085 0.000 2.672 291 S HA 0.255 4.727 4.470 0.002 0.000 0.276 291 S C 0.464 175.080 174.600 0.027 0.000 1.207 291 S CA -0.241 57.990 58.200 0.052 0.000 1.002 291 S CB 0.332 63.594 63.200 0.103 0.000 0.998 291 S HN 0.679 nan 8.310 nan 0.000 0.542 292 N N 1.150 119.855 118.700 0.008 0.000 2.171 292 N HA 0.092 4.833 4.740 0.002 0.000 0.212 292 N C 1.028 176.553 175.510 0.025 0.000 1.184 292 N CA 0.057 53.113 53.050 0.010 0.000 0.888 292 N CB -0.496 37.983 38.487 -0.013 0.000 1.038 292 N HN 0.384 nan 8.380 nan 0.000 0.517 293 S N 0.804 116.524 115.700 0.033 0.000 2.414 293 S HA -0.193 4.278 4.470 0.002 0.000 0.241 293 S C 1.861 176.487 174.600 0.042 0.000 1.079 293 S CA 1.968 60.191 58.200 0.039 0.000 1.087 293 S CB -0.981 62.250 63.200 0.051 0.000 0.927 293 S HN 0.718 nan 8.310 nan 0.000 0.456 294 G N 0.903 109.730 108.800 0.045 0.000 2.501 294 G HA2 -0.052 3.910 3.960 0.002 0.000 0.220 294 G HA3 -0.052 3.910 3.960 0.002 0.000 0.220 294 G C 0.935 175.863 174.900 0.047 0.000 1.114 294 G CA 1.193 46.321 45.100 0.047 0.000 0.757 294 G HN 0.561 nan 8.290 nan 0.000 0.559 295 L N -3.867 117.382 121.223 0.044 0.000 3.689 295 L HA 0.362 4.704 4.340 0.002 0.000 0.344 295 L C 1.510 178.406 176.870 0.044 0.000 1.221 295 L CA 0.934 55.803 54.840 0.048 0.000 1.171 295 L CB -1.062 41.029 42.059 0.053 0.000 1.540 295 L HN 0.365 nan 8.230 nan 0.000 0.631 296 G N 1.953 110.774 108.800 0.035 0.000 2.300 296 G HA2 -0.372 3.590 3.960 0.002 0.000 0.267 296 G HA3 -0.372 3.590 3.960 0.002 0.000 0.267 296 G C 0.247 175.166 174.900 0.030 0.000 0.980 296 G CA 1.075 46.193 45.100 0.030 0.000 0.635 296 G HN 0.387 nan 8.290 nan 0.000 0.552 297 L N 2.372 123.616 121.223 0.034 0.000 2.283 297 L HA 0.679 5.020 4.340 0.002 0.000 0.287 297 L C 0.561 177.438 176.870 0.011 0.000 1.073 297 L CA -0.351 54.509 54.840 0.033 0.000 0.822 297 L CB 1.094 43.175 42.059 0.037 0.000 1.186 297 L HN 0.064 nan 8.230 nan 0.000 0.436 298 S N 6.265 121.973 115.700 0.013 0.000 2.516 298 S HA 0.450 4.922 4.470 0.002 0.000 0.282 298 S C 0.030 174.631 174.600 0.002 0.000 1.286 298 S CA -0.118 58.080 58.200 -0.004 0.000 1.066 298 S CB -0.081 63.140 63.200 0.035 0.000 0.884 298 S HN 0.478 nan 8.310 nan 0.000 0.491 299 I N 3.380 123.945 120.570 -0.008 0.000 2.646 299 I HA 0.390 4.562 4.170 0.002 0.000 0.299 299 I C -1.171 174.963 176.117 0.029 0.000 1.036 299 I CA -0.884 60.427 61.300 0.019 0.000 1.074 299 I CB 1.875 39.888 38.000 0.022 0.000 1.258 299 I HN 0.312 nan 8.210 nan 0.000 0.430 300 L N 4.684 125.957 121.223 0.083 0.000 2.417 300 L HA 0.596 4.937 4.340 0.002 0.000 0.259 300 L C 0.004 177.021 176.870 0.245 0.000 1.023 300 L CA -0.033 54.869 54.840 0.103 0.000 0.901 300 L CB 1.310 43.350 42.059 -0.032 0.000 1.227 300 L HN 0.662 nan 8.230 nan 0.000 0.454 301 G N 0.643 109.574 108.800 0.219 0.000 2.723 301 G HA2 0.566 4.527 3.960 0.002 0.000 0.295 301 G HA3 0.566 4.527 3.960 0.002 0.000 0.295 301 G C -0.394 174.629 174.900 0.204 0.000 1.464 301 G CA -0.251 44.984 45.100 0.226 0.000 1.012 301 G HN 0.442 nan 8.290 nan 0.000 0.522 302 D N 1.063 121.575 120.400 0.186 0.000 4.173 302 D HA -0.271 4.370 4.640 0.002 0.000 0.206 302 D C 2.267 178.662 176.300 0.159 0.000 1.143 302 D CA 2.005 56.084 54.000 0.131 0.000 2.351 302 D CB -1.143 39.774 40.800 0.194 0.000 1.180 302 D HN 0.386 nan 8.370 nan 0.000 0.409 303 V N 0.438 120.468 119.914 0.192 0.000 2.380 303 V HA -0.234 3.888 4.120 0.002 0.000 0.251 303 V C 2.083 178.338 176.094 0.269 0.000 1.063 303 V CA 2.486 64.910 62.300 0.207 0.000 1.055 303 V CB -0.505 31.428 31.823 0.184 0.000 0.657 303 V HN 0.352 nan 8.190 nan 0.000 0.455 304 F N -0.111 119.929 119.950 0.150 0.000 2.219 304 F HA 0.021 4.550 4.527 0.002 0.000 0.294 304 F C 1.956 177.859 175.800 0.171 0.000 1.086 304 F CA 1.369 59.475 58.000 0.176 0.000 1.330 304 F CB -0.173 38.934 39.000 0.178 0.000 1.047 304 F HN 0.006 nan 8.300 nan 0.000 0.495 305 L N 0.458 121.703 121.223 0.038 0.000 2.275 305 L HA -0.154 4.188 4.340 0.002 0.000 0.215 305 L C 2.015 178.811 176.870 -0.123 0.000 1.119 305 L CA 1.071 55.852 54.840 -0.097 0.000 0.790 305 L CB -0.666 41.425 42.059 0.052 0.000 0.919 305 L HN 0.090 nan 8.230 nan 0.000 0.443 306 K N -0.128 120.243 120.400 -0.050 0.000 2.504 306 K HA -0.055 4.266 4.320 0.002 0.000 0.195 306 K C 1.837 178.494 176.600 0.095 0.000 1.036 306 K CA 1.155 57.427 56.287 -0.026 0.000 0.984 306 K CB 0.043 32.479 32.500 -0.107 0.000 0.788 306 K HN 0.362 nan 8.250 nan 0.000 0.488 307 S N -0.584 115.149 115.700 0.056 0.000 2.539 307 S HA 0.115 4.586 4.470 0.002 0.000 0.221 307 S C 0.381 174.979 174.600 -0.004 0.000 0.987 307 S CA -0.539 57.718 58.200 0.095 0.000 0.929 307 S CB 0.370 63.608 63.200 0.064 0.000 0.832 307 S HN 0.000 nan 8.310 nan 0.000 0.492 308 Q N 0.338 120.090 119.800 -0.080 0.000 2.433 308 Q HA 0.389 4.731 4.340 0.002 0.000 0.279 308 Q C -1.862 174.145 176.000 0.012 0.000 1.105 308 Q CA -0.719 55.068 55.803 -0.026 0.000 0.815 308 Q CB 1.456 30.142 28.738 -0.086 0.000 1.403 308 Q HN 0.407 nan 8.270 nan 0.000 0.435 309 Y N 0.788 121.027 120.300 -0.103 0.000 2.367 309 Y HA 0.411 4.963 4.550 0.002 0.000 0.342 309 Y C -1.005 174.712 175.900 -0.305 0.000 0.979 309 Y CA -0.510 57.482 58.100 -0.180 0.000 1.161 309 Y CB 0.786 39.148 38.460 -0.165 0.000 1.155 309 Y HN 0.287 nan 8.280 nan 0.000 0.503 310 V N 7.288 126.744 119.914 -0.762 0.000 2.487 310 V HA 0.401 4.523 4.120 0.002 0.000 0.298 310 V C -0.836 174.678 176.094 -0.966 0.000 1.028 310 V CA -1.011 60.788 62.300 -0.834 0.000 0.860 310 V CB 1.647 33.136 31.823 -0.558 0.000 0.991 310 V HN 0.531 nan 8.190 nan 0.000 0.427 311 V N 5.451 124.728 119.914 -1.062 0.000 2.370 311 V HA 0.461 4.583 4.120 0.002 0.000 0.283 311 V C -0.689 174.850 176.094 -0.924 0.000 1.023 311 V CA -0.370 61.433 62.300 -0.829 0.000 0.857 311 V CB 1.240 32.705 31.823 -0.596 0.000 0.985 311 V HN 0.676 nan 8.190 nan 0.000 0.443 312 F N 3.981 123.273 119.950 -1.097 0.000 2.313 312 F HA 0.425 4.954 4.527 0.003 0.000 0.369 312 F C 0.609 175.927 175.800 -0.802 0.000 1.109 312 F CA -0.608 56.585 58.000 -1.345 0.000 1.132 312 F CB 0.569 38.029 39.000 -2.567 0.000 1.291 312 F HN 0.389 nan 8.300 nan 0.000 0.496 313 N N 1.392 120.043 118.700 -0.082 0.000 2.469 313 N HA 0.062 4.803 4.740 0.002 0.000 0.253 313 N C 0.863 176.621 175.510 0.414 0.000 0.970 313 N CA -0.076 53.069 53.050 0.157 0.000 0.940 313 N CB 1.406 39.958 38.487 0.107 0.000 1.128 313 N HN 0.489 nan 8.380 nan 0.000 0.503 314 S N 1.820 117.823 115.700 0.506 0.000 2.500 314 S HA -0.040 4.431 4.470 0.002 0.000 0.239 314 S C 0.326 175.095 174.600 0.283 0.000 0.989 314 S CA 0.674 59.166 58.200 0.487 0.000 0.951 314 S CB -0.162 63.341 63.200 0.504 0.000 0.759 314 S HN 0.596 nan 8.310 nan 0.000 0.523 315 E N 1.091 121.413 120.200 0.203 0.000 2.001 315 E HA 0.486 4.838 4.350 0.002 0.000 0.279 315 E C 0.766 177.413 176.600 0.080 0.000 1.045 315 E CA 0.002 56.469 56.400 0.112 0.000 0.833 315 E CB 0.826 30.565 29.700 0.065 0.000 1.077 315 E HN 0.480 nan 8.360 nan 0.000 0.397 316 G N 4.703 113.548 108.800 0.076 0.000 4.020 316 G HA2 -0.143 3.818 3.960 0.002 0.000 0.195 316 G HA3 -0.143 3.818 3.960 0.002 0.000 0.195 316 G C -2.046 172.884 174.900 0.051 0.000 1.819 316 G CA -0.577 44.555 45.100 0.053 0.000 1.109 316 G HN 0.510 nan 8.290 nan 0.000 0.385 317 P HA 0.567 nan 4.420 nan 0.000 0.276 317 P C -1.086 176.325 177.300 0.185 0.000 1.261 317 P CA 0.029 63.231 63.100 0.170 0.000 0.800 317 P CB 1.574 33.400 31.700 0.210 0.000 1.066 318 K N -0.207 120.344 120.400 0.252 0.000 2.555 318 K HA 0.656 4.978 4.320 0.002 0.000 0.279 318 K C -1.329 175.371 176.600 0.166 0.000 0.986 318 K CA -1.099 55.310 56.287 0.202 0.000 0.880 318 K CB 1.270 33.850 32.500 0.133 0.000 1.474 318 K HN 0.246 nan 8.250 nan 0.000 0.433 319 L N 1.041 122.276 121.223 0.021 0.000 2.333 319 L HA 0.573 4.914 4.340 0.002 0.000 0.280 319 L C -0.081 176.433 176.870 -0.594 0.000 1.004 319 L CA -0.700 53.895 54.840 -0.410 0.000 0.820 319 L CB 2.162 43.903 42.059 -0.530 0.000 1.247 319 L HN 0.942 nan 8.230 nan 0.000 0.416 320 G N 2.156 110.365 108.800 -0.985 0.000 2.416 320 G HA2 0.726 4.688 3.960 0.002 0.000 0.329 320 G HA3 0.726 4.688 3.960 0.002 0.000 0.329 320 G C -1.383 172.700 174.900 -1.362 0.000 1.173 320 G CA -0.255 44.080 45.100 -1.274 0.000 0.929 320 G HN 0.296 nan 8.290 nan 0.000 0.475 321 F N 0.530 120.035 119.950 -0.742 0.000 2.556 321 F HA 0.747 5.275 4.527 0.002 0.000 0.314 321 F C 0.336 175.619 175.800 -0.861 0.000 1.106 321 F CA -0.573 57.041 58.000 -0.644 0.000 0.911 321 F CB 2.904 41.649 39.000 -0.425 0.000 1.190 321 F HN 0.742 nan 8.300 nan 0.000 0.448 322 A N 1.444 124.022 122.820 -0.404 0.000 2.604 322 A HA 0.830 5.151 4.320 0.002 0.000 0.295 322 A C -1.300 176.331 177.584 0.079 0.000 1.067 322 A CA -0.692 51.158 52.037 -0.311 0.000 0.683 322 A CB 0.898 19.663 19.000 -0.391 0.000 1.281 322 A HN 1.097 nan 8.150 nan 0.000 0.407 323 A N 1.071 124.026 122.820 0.226 0.000 2.462 323 A HA 0.496 4.817 4.320 0.002 0.000 0.243 323 A C 0.440 178.130 177.584 0.177 0.000 1.076 323 A CA 0.024 52.192 52.037 0.219 0.000 0.773 323 A CB -0.056 19.064 19.000 0.200 0.000 1.010 323 A HN 0.814 nan 8.150 nan 0.000 0.493 324 Q N 0.307 120.189 119.800 0.137 0.000 2.392 324 Q HA 0.357 4.699 4.340 0.002 0.000 0.262 324 Q C 0.694 176.737 176.000 0.073 0.000 1.003 324 Q CA 0.260 56.132 55.803 0.115 0.000 0.888 324 Q CB 0.862 29.661 28.738 0.102 0.000 1.260 324 Q HN 0.879 nan 8.270 nan 0.000 0.435 325 A N 0.000 122.839 122.820 0.032 0.000 2.254 325 A HA 0.000 4.321 4.320 0.002 0.000 0.244 325 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 325 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486