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 3pfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIQGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTYVIEVMG RHAGDIALWS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE AXNKHTIDQR MYALSKELSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 1.440 121.864 120.400 0.039 0.000 2.399 2 K HA 0.333 4.645 4.320 -0.013 0.000 0.196 2 K C 0.045 176.697 176.600 0.085 0.000 1.117 2 K CA 0.356 56.675 56.287 0.054 0.000 0.965 2 K CB 0.982 33.507 32.500 0.042 0.000 0.983 2 K HN 0.690 nan 8.250 nan 0.000 0.531 3 R N 1.668 122.220 120.500 0.086 0.000 2.515 3 R HA 0.301 4.633 4.340 -0.013 0.000 0.278 3 R C -1.087 175.291 176.300 0.131 0.000 1.107 3 R CA -0.627 55.549 56.100 0.127 0.000 0.945 3 R CB 1.070 31.426 30.300 0.094 0.000 1.219 3 R HN 0.235 nan 8.270 nan 0.000 0.434 4 I N 0.104 120.773 120.570 0.165 0.000 3.170 4 I HA 0.901 5.063 4.170 -0.013 0.000 0.312 4 I C -0.542 175.682 176.117 0.178 0.000 1.085 4 I CA -1.085 60.306 61.300 0.151 0.000 0.999 4 I CB 2.475 40.545 38.000 0.117 0.000 1.233 4 I HN 0.635 nan 8.210 nan 0.000 0.467 5 G N 1.069 109.950 108.800 0.135 0.000 2.533 5 G HA2 0.632 4.584 3.960 -0.013 0.000 0.304 5 G HA3 0.632 4.584 3.960 -0.013 0.000 0.304 5 G C -1.789 173.139 174.900 0.046 0.000 1.263 5 G CA -0.772 44.391 45.100 0.105 0.000 0.964 5 G HN 0.724 nan 8.290 nan 0.000 0.479 6 V N 1.517 121.431 119.914 -0.001 0.000 2.808 6 V HA 0.818 4.930 4.120 -0.013 0.000 0.308 6 V C -1.409 174.616 176.094 -0.115 0.000 1.099 6 V CA -0.643 61.627 62.300 -0.050 0.000 0.920 6 V CB 1.761 33.555 31.823 -0.049 0.000 1.014 6 V HN 1.297 nan 8.190 nan 0.000 0.425 7 L N 4.033 125.173 121.223 -0.139 0.000 2.415 7 L HA 1.044 5.376 4.340 -0.013 0.000 0.256 7 L C -0.540 176.202 176.870 -0.214 0.000 1.010 7 L CA -0.095 54.620 54.840 -0.208 0.000 0.826 7 L CB 2.190 44.108 42.059 -0.235 0.000 1.405 7 L HN 0.834 nan 8.230 nan 0.000 0.410 8 T N -0.871 113.538 114.554 -0.241 0.000 2.841 8 T HA 0.838 5.180 4.350 -0.013 0.000 0.283 8 T C -0.430 174.127 174.700 -0.239 0.000 1.000 8 T CA -0.263 61.714 62.100 -0.204 0.000 0.977 8 T CB 1.323 70.084 68.868 -0.178 0.000 0.979 8 T HN 1.082 nan 8.240 nan 0.000 0.446 9 S N 1.521 117.090 115.700 -0.218 0.000 2.579 9 S HA 0.866 5.328 4.470 -0.013 0.000 0.272 9 S C 0.263 174.804 174.600 -0.099 0.000 1.141 9 S CA 0.614 58.683 58.200 -0.218 0.000 0.843 9 S CB 0.988 63.913 63.200 -0.458 0.000 1.122 9 S HN 2.381 nan 8.310 nan 0.000 0.468 10 G N 1.180 109.951 108.800 -0.048 0.000 2.698 10 G HA2 0.189 4.141 3.960 -0.013 0.000 0.225 10 G HA3 0.189 4.141 3.960 -0.013 0.000 0.225 10 G C 0.247 175.135 174.900 -0.019 0.000 1.345 10 G CA -0.246 44.845 45.100 -0.015 0.000 0.871 10 G HN 1.565 nan 8.290 nan 0.000 0.540 11 G N 0.571 109.361 108.800 -0.016 0.000 2.365 11 G HA2 0.519 4.471 3.960 -0.013 0.000 0.249 11 G HA3 0.519 4.471 3.960 -0.013 0.000 0.249 11 G C 0.498 175.381 174.900 -0.028 0.000 1.288 11 G CA 0.927 46.020 45.100 -0.012 0.000 0.887 11 G HN 1.172 nan 8.290 nan 0.000 0.524 12 D N 0.460 120.845 120.400 -0.024 0.000 2.364 12 D HA 0.267 4.899 4.640 -0.013 0.000 0.236 12 D C 0.235 176.510 176.300 -0.040 0.000 1.221 12 D CA 0.284 54.258 54.000 -0.044 0.000 0.891 12 D CB 1.064 41.834 40.800 -0.050 0.000 1.190 12 D HN 0.526 nan 8.370 nan 0.000 0.449 13 S N -1.161 114.510 115.700 -0.049 0.000 2.537 13 S HA 0.536 4.998 4.470 -0.013 0.000 0.270 13 S C -3.218 171.352 174.600 -0.049 0.000 1.142 13 S CA -1.438 56.738 58.200 -0.040 0.000 0.870 13 S CB 1.830 65.014 63.200 -0.027 0.000 1.112 13 S HN 0.248 nan 8.310 nan 0.000 0.466 14 P HA 0.405 nan 4.420 nan 0.000 0.267 14 P C 1.056 178.324 177.300 -0.054 0.000 1.209 14 P CA 1.146 64.214 63.100 -0.052 0.000 0.763 14 P CB 0.391 32.065 31.700 -0.044 0.000 0.816 15 G N 2.743 111.502 108.800 -0.069 0.000 2.255 15 G HA2 -0.276 3.676 3.960 -0.013 0.000 0.196 15 G HA3 -0.276 3.676 3.960 -0.013 0.000 0.196 15 G C 1.058 175.910 174.900 -0.079 0.000 0.998 15 G CA 0.185 45.242 45.100 -0.072 0.000 0.656 15 G HN 0.418 nan 8.290 nan 0.000 0.490 16 M N 0.597 120.148 119.600 -0.082 0.000 2.108 16 M HA -0.047 4.425 4.480 -0.013 0.000 0.261 16 M C 2.387 178.623 176.300 -0.107 0.000 1.066 16 M CA 1.879 57.124 55.300 -0.092 0.000 1.107 16 M CB -0.363 32.176 32.600 -0.102 0.000 1.356 16 M HN 0.298 nan 8.290 nan 0.000 0.406 17 N N 0.477 119.106 118.700 -0.119 0.000 2.244 17 N HA -0.065 4.667 4.740 -0.013 0.000 0.183 17 N C 1.650 177.098 175.510 -0.104 0.000 1.016 17 N CA 1.540 54.514 53.050 -0.128 0.000 0.866 17 N CB -0.318 38.078 38.487 -0.150 0.000 0.980 17 N HN 0.328 nan 8.380 nan 0.000 0.430 18 A N 1.053 123.817 122.820 -0.093 0.000 1.969 18 A HA 0.093 4.404 4.320 -0.013 0.000 0.218 18 A C 2.380 179.919 177.584 -0.075 0.000 1.169 18 A CA 1.592 53.583 52.037 -0.077 0.000 0.635 18 A CB -0.570 18.386 19.000 -0.074 0.000 0.810 18 A HN 0.300 nan 8.150 nan 0.000 0.445 19 A N 0.203 122.977 122.820 -0.077 0.000 1.858 19 A HA -0.099 4.213 4.320 -0.013 0.000 0.216 19 A C 2.099 179.643 177.584 -0.066 0.000 1.190 19 A CA 1.551 53.548 52.037 -0.067 0.000 0.617 19 A CB -0.648 18.315 19.000 -0.062 0.000 0.827 19 A HN 0.468 nan 8.150 nan 0.000 0.443 20 I N -0.803 119.718 120.570 -0.081 0.000 2.163 20 I HA -0.296 3.866 4.170 -0.013 0.000 0.243 20 I C 2.735 178.810 176.117 -0.071 0.000 1.085 20 I CA 1.867 63.114 61.300 -0.087 0.000 1.347 20 I CB -0.299 37.630 38.000 -0.119 0.000 1.044 20 I HN 0.395 nan 8.210 nan 0.000 0.408 21 R N 0.917 121.375 120.500 -0.070 0.000 2.091 21 R HA -0.198 4.134 4.340 -0.013 0.000 0.238 21 R C 2.496 178.766 176.300 -0.049 0.000 1.136 21 R CA 2.188 58.254 56.100 -0.057 0.000 0.959 21 R CB -0.218 30.049 30.300 -0.055 0.000 0.856 21 R HN 0.492 nan 8.270 nan 0.000 0.437 22 S N -0.276 115.393 115.700 -0.051 0.000 2.387 22 S HA -0.068 4.394 4.470 -0.013 0.000 0.226 22 S C 2.118 176.698 174.600 -0.033 0.000 1.026 22 S CA 1.138 59.309 58.200 -0.048 0.000 0.972 22 S CB -0.529 62.639 63.200 -0.053 0.000 0.814 22 S HN 0.154 nan 8.310 nan 0.000 0.477 23 V N 2.044 121.941 119.914 -0.028 0.000 2.255 23 V HA -0.172 3.940 4.120 -0.013 0.000 0.247 23 V C 2.690 178.783 176.094 -0.001 0.000 1.051 23 V CA 1.882 64.176 62.300 -0.009 0.000 1.018 23 V CB -0.967 30.846 31.823 -0.017 0.000 0.641 23 V HN 0.452 nan 8.190 nan 0.000 0.445 24 V N -0.083 119.821 119.914 -0.016 0.000 2.287 24 V HA -0.233 3.879 4.120 -0.013 0.000 0.248 24 V C 2.674 178.767 176.094 -0.002 0.000 1.053 24 V CA 1.997 64.290 62.300 -0.012 0.000 1.027 24 V CB -0.767 31.038 31.823 -0.029 0.000 0.646 24 V HN 0.466 nan 8.190 nan 0.000 0.447 25 R N -0.097 120.395 120.500 -0.014 0.000 2.090 25 R HA -0.089 4.242 4.340 -0.013 0.000 0.228 25 R C 2.288 178.582 176.300 -0.010 0.000 1.110 25 R CA 0.986 57.078 56.100 -0.013 0.000 0.973 25 R CB -0.444 29.836 30.300 -0.034 0.000 0.869 25 R HN 0.336 nan 8.270 nan 0.000 0.440 26 K N 1.582 121.967 120.400 -0.025 0.000 1.985 26 K HA -0.058 4.254 4.320 -0.013 0.000 0.210 26 K C 1.962 178.577 176.600 0.026 0.000 1.047 26 K CA 1.914 58.178 56.287 -0.038 0.000 0.932 26 K CB -0.705 31.792 32.500 -0.004 0.000 0.716 26 K HN 0.081 nan 8.250 nan 0.000 0.439 27 A N 0.717 123.587 122.820 0.083 0.000 1.892 27 A HA -0.180 4.132 4.320 -0.013 0.000 0.218 27 A C 2.430 180.087 177.584 0.122 0.000 1.188 27 A CA 2.146 54.262 52.037 0.132 0.000 0.631 27 A CB -0.844 18.215 19.000 0.099 0.000 0.822 27 A HN 0.390 nan 8.150 nan 0.000 0.447 28 I N -2.067 118.549 120.570 0.078 0.000 2.394 28 I HA -0.224 3.938 4.170 -0.013 0.000 0.251 28 I C 2.416 178.569 176.117 0.060 0.000 1.136 28 I CA 1.476 62.814 61.300 0.062 0.000 1.425 28 I CB -0.310 37.714 38.000 0.039 0.000 1.079 28 I HN 0.591 nan 8.210 nan 0.000 0.425 29 Y N 1.018 121.263 120.300 -0.092 0.000 2.274 29 Y HA -0.268 4.274 4.550 -0.012 0.000 0.290 29 Y C 2.351 178.189 175.900 -0.103 0.000 1.145 29 Y CA 1.679 59.692 58.100 -0.145 0.000 1.203 29 Y CB -0.304 38.012 38.460 -0.239 0.000 0.984 29 Y HN 0.211 nan 8.280 nan 0.000 0.533 30 H N -0.073 119.026 119.070 0.048 0.000 2.547 30 H HA 0.199 4.747 4.556 -0.013 0.000 0.266 30 H C 2.026 177.328 175.328 -0.043 0.000 0.988 30 H CA 0.347 56.385 56.048 -0.017 0.000 1.147 30 H CB -0.314 29.494 29.762 0.077 0.000 1.365 30 H HN 0.561 nan 8.280 nan 0.000 0.589 31 G N 0.428 109.263 108.800 0.059 0.000 2.184 31 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.264 31 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.264 31 G C 0.457 175.395 174.900 0.062 0.000 0.975 31 G CA 0.522 45.642 45.100 0.033 0.000 0.642 31 G HN 0.277 nan 8.290 nan 0.000 0.536 32 V N 0.168 120.138 119.914 0.095 0.000 3.133 32 V HA 0.506 4.618 4.120 -0.013 0.000 0.305 32 V C 0.662 176.815 176.094 0.098 0.000 1.084 32 V CA -0.209 62.149 62.300 0.097 0.000 1.089 32 V CB 1.570 33.460 31.823 0.112 0.000 1.073 32 V HN 0.393 nan 8.190 nan 0.000 0.477 33 E N 0.705 120.980 120.200 0.124 0.000 2.183 33 E HA 0.582 4.924 4.350 -0.013 0.000 0.271 33 E C -1.410 175.303 176.600 0.187 0.000 0.919 33 E CA -0.550 55.936 56.400 0.144 0.000 0.781 33 E CB 2.183 32.013 29.700 0.216 0.000 1.140 33 E HN 0.443 nan 8.360 nan 0.000 0.402 34 V N 3.300 123.268 119.914 0.089 0.000 2.513 34 V HA 0.327 4.439 4.120 -0.013 0.000 0.299 34 V C -1.016 175.051 176.094 -0.046 0.000 1.035 34 V CA -0.743 61.609 62.300 0.088 0.000 0.889 34 V CB 0.688 32.530 31.823 0.031 0.000 0.988 34 V HN 0.611 nan 8.190 nan 0.000 0.440 35 Y N 1.662 121.977 120.300 0.025 0.000 2.341 35 Y HA 0.669 5.211 4.550 -0.013 0.000 0.338 35 Y C 0.806 176.702 175.900 -0.008 0.000 0.965 35 Y CA -0.464 57.647 58.100 0.019 0.000 1.108 35 Y CB 2.170 40.635 38.460 0.008 0.000 1.180 35 Y HN 0.758 nan 8.280 nan 0.000 0.458 36 G N 2.042 110.883 108.800 0.068 0.000 2.377 36 G HA2 0.506 4.458 3.960 -0.013 0.000 0.299 36 G HA3 0.506 4.458 3.960 -0.013 0.000 0.299 36 G C -1.304 173.607 174.900 0.017 0.000 1.150 36 G CA -0.471 44.603 45.100 -0.043 0.000 0.847 36 G HN 0.435 nan 8.290 nan 0.000 0.501 37 V N 2.516 122.362 119.914 -0.115 0.000 2.384 37 V HA 0.299 4.411 4.120 -0.013 0.000 0.287 37 V C -0.903 175.103 176.094 -0.147 0.000 1.020 37 V CA -0.738 61.546 62.300 -0.026 0.000 0.850 37 V CB 0.711 32.499 31.823 -0.057 0.000 0.987 37 V HN 0.644 nan 8.190 nan 0.000 0.436 38 Y N 3.692 124.012 120.300 0.035 0.000 2.323 38 Y HA 0.451 4.993 4.550 -0.014 0.000 0.331 38 Y C 1.224 177.209 175.900 0.142 0.000 1.092 38 Y CA -0.134 58.015 58.100 0.082 0.000 1.150 38 Y CB 0.680 39.249 38.460 0.183 0.000 1.200 38 Y HN 0.757 nan 8.280 nan 0.000 0.472 39 H N 1.046 120.208 119.070 0.154 0.000 2.969 39 H HA -0.206 4.342 4.556 -0.012 0.000 0.269 39 H C 1.176 176.494 175.328 -0.017 0.000 1.230 39 H CA 0.511 56.604 56.048 0.074 0.000 1.123 39 H CB -1.292 28.498 29.762 0.046 0.000 1.289 39 H HN 1.095 nan 8.280 nan 0.000 0.364 40 G N -0.227 108.543 108.800 -0.050 0.000 2.583 40 G HA2 -0.454 3.498 3.960 -0.013 0.000 0.292 40 G HA3 -0.454 3.498 3.960 -0.013 0.000 0.292 40 G C 0.674 175.448 174.900 -0.210 0.000 1.203 40 G CA 1.027 45.999 45.100 -0.214 0.000 0.987 40 G HN 0.272 nan 8.290 nan 0.000 0.554 41 Y N 0.938 121.116 120.300 -0.203 0.000 2.145 41 Y HA 0.155 4.698 4.550 -0.012 0.000 0.286 41 Y C 3.421 179.172 175.900 -0.248 0.000 1.145 41 Y CA 2.352 60.197 58.100 -0.424 0.000 1.148 41 Y CB -1.278 36.773 38.460 -0.681 0.000 0.981 41 Y HN 0.718 nan 8.280 nan 0.000 0.507 42 A N 0.099 122.949 122.820 0.049 0.000 1.948 42 A HA -0.198 4.114 4.320 -0.013 0.000 0.220 42 A C 2.602 180.219 177.584 0.056 0.000 1.177 42 A CA 2.087 54.161 52.037 0.062 0.000 0.636 42 A CB -1.471 17.571 19.000 0.070 0.000 0.815 42 A HN 0.493 nan 8.150 nan 0.000 0.449 43 G N -0.631 108.216 108.800 0.079 0.000 2.430 43 G HA2 0.009 3.961 3.960 -0.013 0.000 0.216 43 G HA3 0.009 3.961 3.960 -0.013 0.000 0.216 43 G C 1.430 176.371 174.900 0.067 0.000 1.146 43 G CA 0.945 46.107 45.100 0.103 0.000 0.793 43 G HN 0.567 nan 8.290 nan 0.000 0.537 44 L N 0.613 121.856 121.223 0.032 0.000 2.083 44 L HA 0.073 4.405 4.340 -0.013 0.000 0.209 44 L C 2.496 179.396 176.870 0.050 0.000 1.083 44 L CA 1.413 56.264 54.840 0.017 0.000 0.752 44 L CB -0.339 41.705 42.059 -0.025 0.000 0.899 44 L HN 0.232 nan 8.230 nan 0.000 0.433 45 I N -0.127 120.484 120.570 0.067 0.000 2.163 45 I HA -0.211 3.951 4.170 -0.013 0.000 0.240 45 I C 2.248 178.405 176.117 0.067 0.000 1.081 45 I CA 1.187 62.542 61.300 0.093 0.000 1.353 45 I CB -0.441 37.628 38.000 0.116 0.000 1.054 45 I HN 0.350 nan 8.210 nan 0.000 0.407 46 A N 0.652 123.503 122.820 0.052 0.000 2.258 46 A HA 0.176 4.488 4.320 -0.013 0.000 0.206 46 A C 1.710 179.325 177.584 0.051 0.000 1.222 46 A CA 0.699 52.758 52.037 0.037 0.000 0.822 46 A CB -1.282 17.724 19.000 0.010 0.000 0.804 46 A HN 0.623 nan 8.150 nan 0.000 0.483 47 G N -0.028 108.815 108.800 0.070 0.000 2.361 47 G HA2 -0.343 3.609 3.960 -0.013 0.000 0.294 47 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.294 47 G C 0.181 175.130 174.900 0.082 0.000 1.004 47 G CA 0.551 45.712 45.100 0.100 0.000 0.870 47 G HN 0.719 nan 8.290 nan 0.000 0.510 48 N N 0.085 118.827 118.700 0.070 0.000 3.103 48 N HA 0.391 5.123 4.740 -0.013 0.000 0.305 48 N C 0.418 176.013 175.510 0.142 0.000 1.232 48 N CA -0.184 52.920 53.050 0.089 0.000 1.190 48 N CB -0.063 38.502 38.487 0.129 0.000 1.461 48 N HN 0.463 nan 8.380 nan 0.000 0.538 49 I N 0.524 121.130 120.570 0.059 0.000 2.603 49 I HA 0.406 4.568 4.170 -0.013 0.000 0.300 49 I C -0.202 175.982 176.117 0.112 0.000 1.017 49 I CA -0.923 60.412 61.300 0.058 0.000 1.098 49 I CB 2.087 39.902 38.000 -0.309 0.000 1.279 49 I HN 0.104 nan 8.210 nan 0.000 0.437 50 K N 5.123 125.653 120.400 0.218 0.000 2.543 50 K HA 0.307 4.619 4.320 -0.013 0.000 0.255 50 K C -1.221 175.392 176.600 0.021 0.000 0.934 50 K CA -0.772 55.603 56.287 0.146 0.000 0.810 50 K CB 2.678 35.220 32.500 0.069 0.000 1.315 50 K HN 0.574 nan 8.250 nan 0.000 0.433 51 K N 3.461 123.692 120.400 -0.280 0.000 2.336 51 K HA 0.159 4.471 4.320 -0.013 0.000 0.262 51 K C -0.748 175.664 176.600 -0.314 0.000 0.992 51 K CA 0.023 55.817 56.287 -0.821 0.000 0.927 51 K CB 0.459 32.458 32.500 -0.836 0.000 0.956 51 K HN 0.485 nan 8.250 nan 0.000 0.495 52 L N 3.832 124.886 121.223 -0.281 0.000 2.349 52 L HA 0.302 4.633 4.340 -0.013 0.000 0.278 52 L C -0.067 176.739 176.870 -0.107 0.000 0.996 52 L CA -0.794 53.972 54.840 -0.124 0.000 0.825 52 L CB 1.742 43.753 42.059 -0.081 0.000 1.243 52 L HN 0.641 nan 8.230 nan 0.000 0.412 53 E N 1.586 121.744 120.200 -0.069 0.000 2.280 53 E HA 0.093 4.435 4.350 -0.013 0.000 0.264 53 E C 0.834 177.416 176.600 -0.030 0.000 1.064 53 E CA -0.384 55.987 56.400 -0.047 0.000 0.900 53 E CB 2.528 32.208 29.700 -0.034 0.000 1.123 53 E HN 0.313 nan 8.360 nan 0.000 0.418 54 V N 2.309 122.211 119.914 -0.019 0.000 2.370 54 V HA -0.235 3.877 4.120 -0.013 0.000 0.252 54 V C 1.697 177.783 176.094 -0.012 0.000 1.068 54 V CA 2.790 65.082 62.300 -0.012 0.000 1.061 54 V CB -0.500 31.322 31.823 -0.002 0.000 0.656 54 V HN 0.841 nan 8.190 nan 0.000 0.455 55 G N -1.767 107.027 108.800 -0.011 0.000 2.712 55 G HA2 -0.115 3.837 3.960 -0.013 0.000 0.212 55 G HA3 -0.115 3.837 3.960 -0.013 0.000 0.212 55 G C 0.967 175.861 174.900 -0.009 0.000 1.142 55 G CA 0.630 45.725 45.100 -0.008 0.000 0.789 55 G HN 0.578 nan 8.290 nan 0.000 0.535 56 D N -0.003 120.389 120.400 -0.014 0.000 2.310 56 D HA -0.048 4.584 4.640 -0.013 0.000 0.212 56 D C 2.370 178.659 176.300 -0.019 0.000 0.965 56 D CA 0.978 54.972 54.000 -0.010 0.000 0.879 56 D CB 0.277 41.073 40.800 -0.007 0.000 0.921 56 D HN 0.352 nan 8.370 nan 0.000 0.510 57 V N -2.750 117.149 119.914 -0.025 0.000 3.214 57 V HA 0.503 4.615 4.120 -0.013 0.000 0.330 57 V C 0.851 176.931 176.094 -0.023 0.000 1.403 57 V CA -0.368 61.911 62.300 -0.034 0.000 1.143 57 V CB 0.168 31.965 31.823 -0.043 0.000 1.098 57 V HN -0.037 nan 8.190 nan 0.000 0.463 58 G N -0.425 108.369 108.800 -0.011 0.000 2.476 58 G HA2 0.434 4.386 3.960 -0.013 0.000 0.269 58 G HA3 0.434 4.386 3.960 -0.013 0.000 0.269 58 G C 0.063 174.974 174.900 0.019 0.000 1.195 58 G CA 0.300 45.403 45.100 0.004 0.000 0.843 58 G HN 0.488 nan 8.290 nan 0.000 0.545 59 D N -1.454 118.982 120.400 0.060 0.000 2.837 59 D HA -0.217 4.415 4.640 -0.013 0.000 0.230 59 D C 1.261 177.592 176.300 0.052 0.000 1.152 59 D CA 1.531 55.620 54.000 0.149 0.000 0.736 59 D CB -0.878 39.992 40.800 0.117 0.000 1.084 59 D HN 0.584 nan 8.370 nan 0.000 0.429 60 I N -4.207 116.337 120.570 -0.044 0.000 4.403 60 I HA 0.281 4.443 4.170 -0.013 0.000 0.331 60 I C 1.817 177.816 176.117 -0.198 0.000 1.327 60 I CA -0.593 60.590 61.300 -0.196 0.000 1.175 60 I CB -0.102 37.813 38.000 -0.141 0.000 1.165 60 I HN 0.078 nan 8.210 nan 0.000 0.413 61 I N 3.026 123.574 120.570 -0.038 0.000 2.248 61 I HA -0.353 3.809 4.170 -0.013 0.000 0.248 61 I C 2.410 178.522 176.117 -0.008 0.000 1.107 61 I CA 2.452 63.749 61.300 -0.005 0.000 1.373 61 I CB -0.089 37.933 38.000 0.038 0.000 1.055 61 I HN 0.602 nan 8.210 nan 0.000 0.418 62 H N -1.026 118.015 119.070 -0.047 0.000 2.539 62 H HA 0.284 4.829 4.556 -0.020 0.000 0.269 62 H C 0.507 175.808 175.328 -0.045 0.000 0.980 62 H CA -0.603 55.419 56.048 -0.043 0.000 1.152 62 H CB -0.131 29.609 29.762 -0.036 0.000 1.407 62 H HN 0.057 nan 8.280 nan 0.000 0.564 63 R N 1.450 121.677 120.500 -0.455 0.000 2.457 63 R HA 0.365 4.697 4.340 -0.013 0.000 0.284 63 R C 0.592 176.787 176.300 -0.174 0.000 1.024 63 R CA -0.026 55.886 56.100 -0.313 0.000 1.025 63 R CB 1.309 31.397 30.300 -0.352 0.000 1.063 63 R HN 0.439 nan 8.270 nan 0.000 0.493 64 G N -0.343 108.383 108.800 -0.125 0.000 2.588 64 G HA2 0.455 4.407 3.960 -0.013 0.000 0.281 64 G HA3 0.455 4.407 3.960 -0.013 0.000 0.281 64 G C 0.179 175.010 174.900 -0.114 0.000 1.236 64 G CA 0.127 45.169 45.100 -0.096 0.000 0.969 64 G HN 0.716 nan 8.290 nan 0.000 0.504 65 G N -1.639 107.101 108.800 -0.100 0.000 2.645 65 G HA2 0.191 4.143 3.960 -0.013 0.000 0.246 65 G HA3 0.191 4.143 3.960 -0.013 0.000 0.246 65 G C 0.186 174.993 174.900 -0.156 0.000 1.322 65 G CA 0.631 45.661 45.100 -0.117 0.000 0.898 65 G HN 1.797 nan 8.290 nan 0.000 0.573 66 T N -0.711 113.719 114.554 -0.207 0.000 2.879 66 T HA 0.547 4.889 4.350 -0.013 0.000 0.290 66 T C 1.623 176.094 174.700 -0.382 0.000 0.993 66 T CA 0.234 62.183 62.100 -0.251 0.000 0.975 66 T CB 0.781 69.514 68.868 -0.224 0.000 0.981 66 T HN 1.599 nan 8.240 nan 0.000 0.439 67 I N 3.204 123.571 120.570 -0.339 0.000 3.083 67 I HA 0.142 4.304 4.170 -0.013 0.000 0.273 67 I C 0.840 176.694 176.117 -0.439 0.000 1.297 67 I CA 1.043 62.116 61.300 -0.379 0.000 1.452 67 I CB -0.209 37.666 38.000 -0.208 0.000 1.078 67 I HN 0.548 nan 8.210 nan 0.000 0.484 68 L N -0.344 120.604 121.223 -0.458 0.000 2.585 68 L HA 0.272 4.604 4.340 -0.013 0.000 0.226 68 L C -0.040 176.670 176.870 -0.266 0.000 1.113 68 L CA -0.223 54.302 54.840 -0.524 0.000 0.876 68 L CB -0.343 41.395 42.059 -0.535 0.000 1.072 68 L HN 0.186 nan 8.230 nan 0.000 0.468 69 Y N -0.879 119.262 120.300 -0.265 0.000 2.499 69 Y HA -0.286 4.257 4.550 -0.011 0.000 0.044 69 Y C 0.365 176.108 175.900 -0.261 0.000 1.695 69 Y CA 0.784 58.704 58.100 -0.301 0.000 1.424 69 Y CB -0.890 37.196 38.460 -0.622 0.000 2.069 69 Y HN 0.121 nan 8.280 nan 0.000 0.253 70 T N -0.314 114.238 114.554 -0.004 0.000 2.885 70 T HA 0.886 5.228 4.350 -0.013 0.000 0.322 70 T C -1.518 173.216 174.700 0.056 0.000 1.387 70 T CA 0.122 62.210 62.100 -0.019 0.000 1.041 70 T CB 1.451 70.291 68.868 -0.047 0.000 1.287 70 T HN 1.677 nan 8.240 nan 0.000 0.491 71 A N 1.827 124.677 122.820 0.050 0.000 2.610 71 A HA 0.795 5.107 4.320 -0.013 0.000 0.291 71 A C -0.821 176.802 177.584 0.064 0.000 1.086 71 A CA -0.851 51.237 52.037 0.084 0.000 0.677 71 A CB 1.657 20.738 19.000 0.135 0.000 1.278 71 A HN 0.786 nan 8.150 nan 0.000 0.414 72 R N -0.611 119.932 120.500 0.072 0.000 2.221 72 R HA 0.482 4.814 4.340 -0.013 0.000 0.327 72 R C -0.515 175.840 176.300 0.090 0.000 1.033 72 R CA -0.115 56.032 56.100 0.079 0.000 0.887 72 R CB 0.275 30.616 30.300 0.069 0.000 1.057 72 R HN 1.008 nan 8.270 nan 0.000 0.455 73 C N 6.823 126.195 119.300 0.120 0.000 2.647 73 C HA 0.487 4.939 4.460 -0.013 0.000 0.273 73 C C -1.343 173.735 174.990 0.147 0.000 1.088 73 C CA -1.970 57.126 59.018 0.130 0.000 1.529 73 C CB 0.253 28.078 27.740 0.142 0.000 1.810 73 C HN 0.758 nan 8.230 nan 0.000 0.422 74 P HA -0.106 nan 4.420 nan 0.000 0.217 74 P C 1.239 178.598 177.300 0.098 0.000 1.150 74 P CA 1.100 64.257 63.100 0.095 0.000 0.832 74 P CB 0.129 31.870 31.700 0.068 0.000 0.787 75 E N -1.963 118.299 120.200 0.103 0.000 2.455 75 E HA -0.164 4.178 4.350 -0.013 0.000 0.202 75 E C 1.141 177.813 176.600 0.120 0.000 1.045 75 E CA 0.346 56.801 56.400 0.092 0.000 0.872 75 E CB -0.502 29.251 29.700 0.089 0.000 0.792 75 E HN 0.175 nan 8.360 nan 0.000 0.542 76 F N 0.211 120.137 119.950 -0.041 0.000 2.754 76 F HA 0.114 4.634 4.527 -0.012 0.000 0.297 76 F C 2.139 177.872 175.800 -0.112 0.000 1.122 76 F CA 1.074 59.009 58.000 -0.107 0.000 1.400 76 F CB 0.011 38.896 39.000 -0.191 0.000 1.117 76 F HN -0.062 nan 8.300 nan 0.000 0.587 77 K N -0.070 120.331 120.400 0.001 0.000 2.283 77 K HA 0.007 4.319 4.320 -0.013 0.000 0.202 77 K C 1.051 177.581 176.600 -0.116 0.000 1.048 77 K CA 1.490 57.749 56.287 -0.047 0.000 0.948 77 K CB -1.626 30.877 32.500 0.005 0.000 0.742 77 K HN 0.248 nan 8.250 nan 0.000 0.458 78 T N 1.818 116.297 114.554 -0.126 0.000 2.869 78 T HA 0.131 4.473 4.350 -0.013 0.000 0.295 78 T C 0.789 175.361 174.700 -0.213 0.000 0.987 78 T CA -0.444 61.579 62.100 -0.127 0.000 1.109 78 T CB 1.433 70.260 68.868 -0.067 0.000 0.932 78 T HN 0.419 nan 8.240 nan 0.000 0.518 79 E N 2.462 122.577 120.200 -0.141 0.000 2.160 79 E HA -0.193 4.149 4.350 -0.013 0.000 0.195 79 E C 2.479 178.986 176.600 -0.156 0.000 0.991 79 E CA 1.571 57.892 56.400 -0.132 0.000 0.810 79 E CB -0.204 29.475 29.700 -0.035 0.000 0.742 79 E HN 0.899 nan 8.360 nan 0.000 0.466 80 E N 1.702 121.837 120.200 -0.109 0.000 2.047 80 E HA -0.072 4.270 4.350 -0.013 0.000 0.191 80 E C 2.279 178.820 176.600 -0.099 0.000 0.987 80 E CA 1.228 57.581 56.400 -0.078 0.000 0.799 80 E CB -1.373 28.302 29.700 -0.041 0.000 0.752 80 E HN 0.361 nan 8.360 nan 0.000 0.449 81 G N 0.427 109.154 108.800 -0.122 0.000 2.480 81 G HA2 -0.326 3.626 3.960 -0.013 0.000 0.216 81 G HA3 -0.326 3.626 3.960 -0.013 0.000 0.216 81 G C 1.898 176.661 174.900 -0.228 0.000 1.200 81 G CA 1.115 46.164 45.100 -0.086 0.000 0.782 81 G HN 0.563 nan 8.290 nan 0.000 0.554 82 Q N 0.439 119.884 119.800 -0.592 0.000 2.197 82 Q HA -0.090 4.242 4.340 -0.013 0.000 0.207 82 Q C 2.949 178.710 176.000 -0.398 0.000 0.984 82 Q CA 2.136 57.473 55.803 -0.777 0.000 0.869 82 Q CB -0.318 27.883 28.738 -0.895 0.000 0.906 82 Q HN 0.576 nan 8.270 nan 0.000 0.426 83 K N 1.121 121.360 120.400 -0.267 0.000 2.031 83 K HA -0.113 4.199 4.320 -0.013 0.000 0.205 83 K C 1.929 178.491 176.600 -0.063 0.000 1.049 83 K CA 1.514 57.714 56.287 -0.146 0.000 0.939 83 K CB -0.902 31.544 32.500 -0.090 0.000 0.717 83 K HN 0.016 nan 8.250 nan 0.000 0.438 84 K N -0.043 120.334 120.400 -0.038 0.000 2.103 84 K HA -0.052 4.260 4.320 -0.013 0.000 0.207 84 K C 2.515 179.139 176.600 0.039 0.000 1.048 84 K CA 1.541 57.835 56.287 0.013 0.000 0.930 84 K CB -1.143 31.373 32.500 0.026 0.000 0.716 84 K HN 0.716 nan 8.250 nan 0.000 0.444 85 G N 0.360 109.201 108.800 0.068 0.000 2.404 85 G HA2 -0.140 3.812 3.960 -0.013 0.000 0.215 85 G HA3 -0.140 3.812 3.960 -0.013 0.000 0.215 85 G C 1.552 176.437 174.900 -0.026 0.000 1.174 85 G CA 0.988 46.158 45.100 0.116 0.000 0.780 85 G HN 0.509 nan 8.290 nan 0.000 0.537 86 I N 0.434 120.956 120.570 -0.081 0.000 2.493 86 I HA -0.074 4.088 4.170 -0.013 0.000 0.254 86 I C 2.638 178.753 176.117 -0.004 0.000 1.160 86 I CA 0.727 61.946 61.300 -0.134 0.000 1.445 86 I CB -0.061 37.919 38.000 -0.033 0.000 1.086 86 I HN 0.070 nan 8.210 nan 0.000 0.433 87 E N 0.679 120.889 120.200 0.016 0.000 2.028 87 E HA -0.180 4.162 4.350 -0.013 0.000 0.191 87 E C 2.233 178.870 176.600 0.062 0.000 0.988 87 E CA 1.105 57.534 56.400 0.047 0.000 0.799 87 E CB -0.181 29.539 29.700 0.033 0.000 0.755 87 E HN 0.334 nan 8.360 nan 0.000 0.447 88 Q N -0.194 119.641 119.800 0.059 0.000 2.096 88 Q HA -0.165 4.167 4.340 -0.013 0.000 0.204 88 Q C 2.171 178.273 176.000 0.170 0.000 0.982 88 Q CA 0.817 56.691 55.803 0.117 0.000 0.850 88 Q CB -0.385 28.413 28.738 0.099 0.000 0.901 88 Q HN 0.221 nan 8.270 nan 0.000 0.422 89 L N 1.161 122.405 121.223 0.036 0.000 1.955 89 L HA -0.200 4.132 4.340 -0.013 0.000 0.213 89 L C 2.267 179.242 176.870 0.175 0.000 1.072 89 L CA 1.905 56.746 54.840 0.001 0.000 0.755 89 L CB -0.742 41.061 42.059 -0.426 0.000 0.888 89 L HN 0.117 nan 8.230 nan 0.000 0.432 90 K N -0.654 119.877 120.400 0.218 0.000 2.103 90 K HA -0.246 4.066 4.320 -0.013 0.000 0.207 90 K C 2.056 178.714 176.600 0.095 0.000 1.048 90 K CA 1.519 57.931 56.287 0.208 0.000 0.930 90 K CB -0.210 32.410 32.500 0.200 0.000 0.716 90 K HN 0.199 nan 8.250 nan 0.000 0.444 91 K N 0.410 120.848 120.400 0.063 0.000 2.360 91 K HA -0.177 4.135 4.320 -0.013 0.000 0.201 91 K C 0.793 177.266 176.600 -0.212 0.000 1.046 91 K CA 1.523 57.769 56.287 -0.068 0.000 0.945 91 K CB 0.051 32.502 32.500 -0.082 0.000 0.750 91 K HN 0.310 nan 8.250 nan 0.000 0.464 92 H N -1.867 117.177 119.070 -0.044 0.000 2.827 92 H HA 0.253 4.802 4.556 -0.013 0.000 0.269 92 H C 0.721 175.942 175.328 -0.179 0.000 1.031 92 H CA 0.452 56.416 56.048 -0.140 0.000 1.202 92 H CB 1.393 31.012 29.762 -0.237 0.000 1.511 92 H HN 0.360 nan 8.280 nan 0.000 0.517 93 G N 1.227 110.045 108.800 0.029 0.000 2.176 93 G HA2 -0.294 3.658 3.960 -0.013 0.000 0.252 93 G HA3 -0.294 3.658 3.960 -0.013 0.000 0.252 93 G C -0.119 174.798 174.900 0.027 0.000 1.024 93 G CA 0.109 45.223 45.100 0.024 0.000 0.755 93 G HN 0.328 nan 8.290 nan 0.000 0.507 94 I N 0.483 121.096 120.570 0.072 0.000 2.436 94 I HA 0.183 4.345 4.170 -0.013 0.000 0.289 94 I C 1.590 177.881 176.117 0.290 0.000 1.083 94 I CA -0.075 61.288 61.300 0.104 0.000 1.372 94 I CB 1.065 39.117 38.000 0.088 0.000 1.408 94 I HN 0.262 nan 8.210 nan 0.000 0.516 95 Q N 4.362 124.276 119.800 0.190 0.000 2.250 95 Q HA 0.191 4.523 4.340 -0.013 0.000 0.200 95 Q C 0.950 177.050 176.000 0.167 0.000 0.941 95 Q CA 0.385 56.251 55.803 0.105 0.000 0.872 95 Q CB 0.250 28.992 28.738 0.006 0.000 0.965 95 Q HN 0.850 nan 8.270 nan 0.000 0.480 96 G N 0.135 109.073 108.800 0.230 0.000 2.574 96 G HA2 0.596 4.548 3.960 -0.013 0.000 0.299 96 G HA3 0.596 4.548 3.960 -0.013 0.000 0.299 96 G C -2.045 172.983 174.900 0.212 0.000 1.298 96 G CA -0.453 44.783 45.100 0.226 0.000 0.952 96 G HN -0.023 nan 8.290 nan 0.000 0.477 97 L N 0.930 122.266 121.223 0.187 0.000 2.409 97 L HA 0.628 4.960 4.340 -0.013 0.000 0.272 97 L C -0.643 176.272 176.870 0.075 0.000 0.980 97 L CA -0.700 54.212 54.840 0.120 0.000 0.826 97 L CB 2.341 44.473 42.059 0.122 0.000 1.268 97 L HN 0.326 nan 8.230 nan 0.000 0.407 98 V N 5.523 125.462 119.914 0.041 0.000 2.350 98 V HA 0.472 4.584 4.120 -0.013 0.000 0.276 98 V C -0.320 175.766 176.094 -0.013 0.000 1.028 98 V CA -0.609 61.698 62.300 0.012 0.000 0.860 98 V CB 1.599 33.425 31.823 0.004 0.000 0.990 98 V HN 0.471 nan 8.190 nan 0.000 0.453 99 V N 7.132 127.039 119.914 -0.011 0.000 2.370 99 V HA 0.490 4.602 4.120 -0.013 0.000 0.283 99 V C -0.112 175.982 176.094 0.000 0.000 1.023 99 V CA -0.373 61.911 62.300 -0.027 0.000 0.857 99 V CB 1.691 33.531 31.823 0.028 0.000 0.985 99 V HN 0.676 nan 8.190 nan 0.000 0.443 100 I N 4.821 125.372 120.570 -0.032 0.000 2.339 100 I HA 0.843 5.005 4.170 -0.013 0.000 0.290 100 I C 0.698 176.814 176.117 -0.001 0.000 0.994 100 I CA 0.166 61.466 61.300 0.001 0.000 1.191 100 I CB 1.437 39.412 38.000 -0.042 0.000 1.343 100 I HN 0.821 nan 8.210 nan 0.000 0.458 101 G N 3.584 112.423 108.800 0.065 0.000 2.336 101 G HA2 0.401 4.353 3.960 -0.013 0.000 0.286 101 G HA3 0.401 4.353 3.960 -0.013 0.000 0.286 101 G C -0.414 174.471 174.900 -0.026 0.000 1.269 101 G CA -0.217 44.888 45.100 0.008 0.000 0.873 101 G HN 0.759 nan 8.290 nan 0.000 0.494 102 G N -0.764 107.997 108.800 -0.065 0.000 2.447 102 G HA2 0.392 4.344 3.960 -0.013 0.000 0.269 102 G HA3 0.392 4.344 3.960 -0.013 0.000 0.269 102 G C 0.772 175.509 174.900 -0.272 0.000 1.455 102 G CA 1.121 46.134 45.100 -0.145 0.000 1.061 102 G HN 0.957 nan 8.290 nan 0.000 0.545 103 D N -2.136 118.122 120.400 -0.236 0.000 2.327 103 D HA 0.084 4.716 4.640 -0.013 0.000 0.205 103 D C 2.119 178.432 176.300 0.021 0.000 0.989 103 D CA 0.848 54.708 54.000 -0.234 0.000 0.873 103 D CB -0.551 40.130 40.800 -0.198 0.000 0.955 103 D HN 0.455 nan 8.370 nan 0.000 0.515 104 G N 0.569 109.396 108.800 0.045 0.000 2.448 104 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.219 104 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.219 104 G C 1.650 176.686 174.900 0.227 0.000 1.127 104 G CA 1.143 46.315 45.100 0.119 0.000 0.766 104 G HN 0.448 nan 8.290 nan 0.000 0.552 105 S N -0.831 115.010 115.700 0.235 0.000 2.425 105 S HA -0.013 4.449 4.470 -0.013 0.000 0.225 105 S C 2.134 177.020 174.600 0.477 0.000 1.024 105 S CA 0.648 59.073 58.200 0.374 0.000 0.951 105 S CB -0.418 62.888 63.200 0.178 0.000 0.796 105 S HN 0.284 nan 8.310 nan 0.000 0.498 106 Y N 1.990 122.381 120.300 0.152 0.000 2.200 106 Y HA 0.055 4.597 4.550 -0.014 0.000 0.290 106 Y C 2.813 178.794 175.900 0.135 0.000 1.137 106 Y CA 0.950 59.127 58.100 0.129 0.000 1.163 106 Y CB -1.265 37.248 38.460 0.088 0.000 0.988 106 Y HN 0.361 nan 8.280 nan 0.000 0.518 107 Q N -0.585 119.386 119.800 0.286 0.000 2.077 107 Q HA -0.172 4.160 4.340 -0.013 0.000 0.206 107 Q C 2.605 178.700 176.000 0.160 0.000 0.989 107 Q CA 2.007 57.920 55.803 0.183 0.000 0.853 107 Q CB -0.750 28.070 28.738 0.137 0.000 0.907 107 Q HN 0.556 nan 8.270 nan 0.000 0.418 108 G N -0.238 108.678 108.800 0.194 0.000 2.422 108 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.218 108 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.218 108 G C 1.392 176.414 174.900 0.204 0.000 1.146 108 G CA 0.780 45.948 45.100 0.113 0.000 0.769 108 G HN 0.454 nan 8.290 nan 0.000 0.547 109 A N 0.040 123.018 122.820 0.263 0.000 2.014 109 A HA 0.062 4.374 4.320 -0.013 0.000 0.218 109 A C 2.301 179.969 177.584 0.141 0.000 1.163 109 A CA 2.193 54.352 52.037 0.203 0.000 0.652 109 A CB -0.380 18.700 19.000 0.134 0.000 0.808 109 A HN 0.318 nan 8.150 nan 0.000 0.449 110 K N 0.124 120.600 120.400 0.127 0.000 1.973 110 K HA -0.098 4.214 4.320 -0.013 0.000 0.210 110 K C 2.123 178.785 176.600 0.102 0.000 1.045 110 K CA 1.614 57.959 56.287 0.097 0.000 0.937 110 K CB -0.567 31.988 32.500 0.091 0.000 0.721 110 K HN 0.515 nan 8.250 nan 0.000 0.438 111 K N 0.750 121.208 120.400 0.097 0.000 2.089 111 K HA -0.098 4.214 4.320 -0.013 0.000 0.210 111 K C 2.216 178.932 176.600 0.194 0.000 1.048 111 K CA 1.770 58.118 56.287 0.102 0.000 0.926 111 K CB -0.653 31.849 32.500 0.003 0.000 0.714 111 K HN 0.330 nan 8.250 nan 0.000 0.448 112 L N 1.150 122.472 121.223 0.166 0.000 2.141 112 L HA -0.150 4.182 4.340 -0.013 0.000 0.209 112 L C 2.504 179.535 176.870 0.269 0.000 1.094 112 L CA 1.745 56.710 54.840 0.207 0.000 0.763 112 L CB -0.790 41.392 42.059 0.206 0.000 0.908 112 L HN 0.383 nan 8.230 nan 0.000 0.437 113 T N -3.831 110.840 114.554 0.196 0.000 2.851 113 T HA -0.142 4.200 4.350 -0.013 0.000 0.262 113 T C 1.536 176.302 174.700 0.110 0.000 1.043 113 T CA 0.641 62.831 62.100 0.151 0.000 1.140 113 T CB -0.309 68.619 68.868 0.100 0.000 0.872 113 T HN 0.302 nan 8.240 nan 0.000 0.446 114 E N 0.889 121.137 120.200 0.081 0.000 2.267 114 E HA -0.158 4.184 4.350 -0.013 0.000 0.197 114 E C 1.431 177.978 176.600 -0.089 0.000 0.998 114 E CA 1.014 57.400 56.400 -0.023 0.000 0.830 114 E CB -0.203 29.455 29.700 -0.069 0.000 0.751 114 E HN 0.713 nan 8.360 nan 0.000 0.491 115 H N -0.883 118.221 119.070 0.056 0.000 2.507 115 H HA 0.190 4.738 4.556 -0.013 0.000 0.294 115 H C 0.917 176.308 175.328 0.104 0.000 1.064 115 H CA 0.349 56.440 56.048 0.071 0.000 1.138 115 H CB 0.778 30.587 29.762 0.079 0.000 1.515 115 H HN 0.264 nan 8.280 nan 0.000 0.547 116 G N 1.345 110.235 108.800 0.149 0.000 2.198 116 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.260 116 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.260 116 G C -0.268 174.657 174.900 0.040 0.000 1.025 116 G CA -0.097 45.044 45.100 0.067 0.000 0.769 116 G HN 0.345 nan 8.290 nan 0.000 0.507 117 F N 2.096 122.094 119.950 0.081 0.000 2.332 117 F HA 0.452 4.971 4.527 -0.013 0.000 0.368 117 F C -1.660 174.178 175.800 0.064 0.000 1.110 117 F CA -2.433 55.610 58.000 0.073 0.000 1.087 117 F CB 2.016 41.069 39.000 0.088 0.000 1.235 117 F HN -0.078 nan 8.300 nan 0.000 0.470 118 P HA 0.037 nan 4.420 nan 0.000 0.265 118 P C -0.862 176.538 177.300 0.167 0.000 1.222 118 P CA 0.121 63.289 63.100 0.113 0.000 0.767 118 P CB 0.457 32.181 31.700 0.040 0.000 0.801 119 C N 3.866 123.243 119.300 0.128 0.000 2.563 119 C HA 0.597 5.049 4.460 -0.013 0.000 0.314 119 C C -0.008 175.001 174.990 0.031 0.000 1.199 119 C CA -0.435 58.643 59.018 0.101 0.000 1.564 119 C CB 1.997 29.807 27.740 0.116 0.000 2.173 119 C HN 0.348 nan 8.230 nan 0.000 0.485 120 V N 2.128 122.045 119.914 0.005 0.000 2.588 120 V HA 0.791 4.903 4.120 -0.013 0.000 0.304 120 V C 0.467 176.503 176.094 -0.097 0.000 1.042 120 V CA -0.175 62.094 62.300 -0.051 0.000 0.877 120 V CB 1.811 33.617 31.823 -0.027 0.000 0.996 120 V HN 1.101 nan 8.190 nan 0.000 0.425 121 G N 2.543 111.200 108.800 -0.238 0.000 2.367 121 G HA2 0.619 4.571 3.960 -0.013 0.000 0.314 121 G HA3 0.619 4.571 3.960 -0.013 0.000 0.314 121 G C -1.104 173.696 174.900 -0.166 0.000 1.130 121 G CA -0.469 44.408 45.100 -0.372 0.000 0.864 121 G HN 0.570 nan 8.290 nan 0.000 0.486 122 V N 3.800 123.746 119.914 0.054 0.000 2.531 122 V HA 0.409 4.521 4.120 -0.013 0.000 0.301 122 V C -2.116 174.131 176.094 0.255 0.000 1.034 122 V CA -1.621 60.752 62.300 0.122 0.000 0.865 122 V CB 2.534 34.383 31.823 0.043 0.000 0.995 122 V HN 0.708 nan 8.190 nan 0.000 0.424 123 P HA 0.268 nan 4.420 nan 0.000 0.280 123 P C -0.057 177.279 177.300 0.060 0.000 1.300 123 P CA 0.231 63.424 63.100 0.155 0.000 0.785 123 P CB 1.140 32.921 31.700 0.135 0.000 0.874 124 G N 1.686 110.499 108.800 0.021 0.000 2.728 124 G HA2 0.542 4.494 3.960 -0.013 0.000 0.296 124 G HA3 0.542 4.494 3.960 -0.013 0.000 0.296 124 G C -1.051 173.831 174.900 -0.029 0.000 1.401 124 G CA -0.436 44.661 45.100 -0.004 0.000 1.007 124 G HN 0.548 nan 8.290 nan 0.000 0.527 125 T N 1.177 115.719 114.554 -0.020 0.000 2.977 125 T HA 0.257 4.599 4.350 -0.013 0.000 0.345 125 T C 1.087 175.795 174.700 0.013 0.000 1.562 125 T CA -0.203 61.879 62.100 -0.031 0.000 1.090 125 T CB 0.942 69.766 68.868 -0.073 0.000 1.383 125 T HN 0.796 nan 8.240 nan 0.000 0.484 126 I N 0.298 120.875 120.570 0.012 0.000 2.876 126 I HA 0.262 4.424 4.170 -0.013 0.000 0.264 126 I C 1.580 177.784 176.117 0.145 0.000 1.204 126 I CA 0.718 62.058 61.300 0.067 0.000 1.485 126 I CB -0.094 37.912 38.000 0.009 0.000 1.103 126 I HN 0.419 nan 8.210 nan 0.000 0.446 127 D N 1.626 122.048 120.400 0.036 0.000 2.178 127 D HA -0.217 4.415 4.640 -0.013 0.000 0.201 127 D C 1.123 177.332 176.300 -0.151 0.000 0.980 127 D CA 1.367 55.351 54.000 -0.026 0.000 0.842 127 D CB -0.268 40.469 40.800 -0.106 0.000 0.948 127 D HN 0.488 nan 8.370 nan 0.000 0.472 128 N N 0.393 118.960 118.700 -0.221 0.000 2.936 128 N HA -0.172 4.560 4.740 -0.013 0.000 0.236 128 N C -1.059 174.127 175.510 -0.540 0.000 0.930 128 N CA 1.211 53.985 53.050 -0.461 0.000 0.966 128 N CB -0.971 36.930 38.487 -0.976 0.000 1.090 128 N HN 0.341 nan 8.380 nan 0.000 0.592 129 D N 1.111 121.209 120.400 -0.503 0.000 2.500 129 D HA 0.412 5.044 4.640 -0.013 0.000 0.219 129 D C -0.045 176.074 176.300 -0.302 0.000 1.137 129 D CA -0.056 53.578 54.000 -0.612 0.000 0.946 129 D CB -0.530 39.965 40.800 -0.509 0.000 1.022 129 D HN 0.431 nan 8.370 nan 0.000 0.518 130 I N 1.823 122.255 120.570 -0.231 0.000 2.667 130 I HA 0.199 4.361 4.170 -0.013 0.000 0.288 130 I C -2.687 173.412 176.117 -0.030 0.000 1.267 130 I CA -1.973 59.233 61.300 -0.155 0.000 1.055 130 I CB 2.849 40.718 38.000 -0.217 0.000 1.294 130 I HN -0.005 nan 8.210 nan 0.000 0.429 131 P HA 0.369 nan 4.420 nan 0.000 0.279 131 P C 0.729 178.067 177.300 0.063 0.000 1.239 131 P CA 0.258 63.378 63.100 0.034 0.000 0.789 131 P CB 1.055 32.767 31.700 0.019 0.000 0.933 132 G N 0.161 108.976 108.800 0.026 0.000 2.218 132 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.216 132 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.216 132 G C 0.196 175.201 174.900 0.175 0.000 0.994 132 G CA 0.233 45.400 45.100 0.110 0.000 0.637 132 G HN 0.847 nan 8.290 nan 0.000 0.505 133 T N -0.406 114.200 114.554 0.085 0.000 2.933 133 T HA 0.533 4.875 4.350 -0.013 0.000 0.305 133 T C 0.336 174.992 174.700 -0.074 0.000 1.092 133 T CA 0.235 62.365 62.100 0.050 0.000 1.008 133 T CB 1.469 70.390 68.868 0.088 0.000 1.102 133 T HN -0.076 nan 8.240 nan 0.000 0.469 134 D N 1.969 122.261 120.400 -0.180 0.000 2.123 134 D HA 0.128 4.760 4.640 -0.013 0.000 0.200 134 D C 0.070 175.817 176.300 -0.921 0.000 0.976 134 D CA 1.431 55.095 54.000 -0.561 0.000 0.831 134 D CB 0.164 40.549 40.800 -0.691 0.000 0.974 134 D HN 0.487 nan 8.370 nan 0.000 0.469 135 F N -0.281 119.682 119.950 0.022 0.000 2.556 135 F HA 0.282 4.804 4.527 -0.008 0.000 0.314 135 F C 0.578 176.398 175.800 0.033 0.000 1.106 135 F CA -1.162 56.838 58.000 0.001 0.000 0.911 135 F CB 1.897 41.038 39.000 0.235 0.000 1.190 135 F HN -0.366 nan 8.300 nan 0.000 0.448 136 T N -0.250 114.407 114.554 0.172 0.000 2.927 136 T HA 0.661 5.003 4.350 -0.013 0.000 0.281 136 T C -0.230 174.564 174.700 0.157 0.000 0.998 136 T CA -0.781 61.385 62.100 0.111 0.000 1.019 136 T CB 1.287 70.159 68.868 0.005 0.000 1.061 136 T HN 0.417 nan 8.240 nan 0.000 0.518 137 I N 2.056 122.674 120.570 0.081 0.000 2.517 137 I HA 0.414 4.576 4.170 -0.013 0.000 0.285 137 I C 1.535 177.681 176.117 0.049 0.000 1.106 137 I CA 0.856 62.179 61.300 0.039 0.000 1.402 137 I CB 0.197 38.191 38.000 -0.011 0.000 1.399 137 I HN 1.145 nan 8.210 nan 0.000 0.535 138 G N 5.157 113.993 108.800 0.060 0.000 2.253 138 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.209 138 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.209 138 G C 0.658 175.607 174.900 0.081 0.000 0.997 138 G CA 0.268 45.393 45.100 0.042 0.000 0.640 138 G HN 0.595 nan 8.290 nan 0.000 0.496 139 F N 2.047 121.987 119.950 -0.016 0.000 2.102 139 F HA 0.082 4.607 4.527 -0.003 0.000 0.298 139 F C 2.164 177.919 175.800 -0.076 0.000 1.105 139 F CA 2.345 60.317 58.000 -0.047 0.000 1.239 139 F CB -0.109 38.870 39.000 -0.033 0.000 0.991 139 F HN 0.164 nan 8.300 nan 0.000 0.474 140 D N -0.343 119.940 120.400 -0.194 0.000 2.123 140 D HA -0.191 4.441 4.640 -0.013 0.000 0.196 140 D C 2.097 178.253 176.300 -0.240 0.000 0.992 140 D CA 2.118 55.927 54.000 -0.318 0.000 0.833 140 D CB -0.322 40.462 40.800 -0.028 0.000 0.954 140 D HN 0.329 nan 8.370 nan 0.000 0.455 141 T N -0.454 114.028 114.554 -0.121 0.000 2.684 141 T HA -0.144 4.198 4.350 -0.013 0.000 0.267 141 T C 1.949 176.575 174.700 -0.122 0.000 1.036 141 T CA 1.669 63.714 62.100 -0.093 0.000 1.148 141 T CB -0.600 68.238 68.868 -0.051 0.000 0.863 141 T HN 0.281 nan 8.240 nan 0.000 0.436 142 A N 0.979 123.713 122.820 -0.143 0.000 1.933 142 A HA -0.019 4.293 4.320 -0.013 0.000 0.218 142 A C 2.214 179.696 177.584 -0.170 0.000 1.175 142 A CA 1.125 53.084 52.037 -0.130 0.000 0.628 142 A CB -0.756 18.186 19.000 -0.095 0.000 0.814 142 A HN 0.347 nan 8.150 nan 0.000 0.444 143 L N 0.527 121.573 121.223 -0.295 0.000 2.017 143 L HA -0.152 4.180 4.340 -0.013 0.000 0.208 143 L C 2.099 178.876 176.870 -0.155 0.000 1.073 143 L CA 1.852 56.518 54.840 -0.290 0.000 0.745 143 L CB -0.911 40.826 42.059 -0.536 0.000 0.894 143 L HN 0.387 nan 8.230 nan 0.000 0.432 144 N N -1.352 117.258 118.700 -0.150 0.000 2.166 144 N HA -0.145 4.587 4.740 -0.013 0.000 0.186 144 N C 1.633 177.103 175.510 -0.067 0.000 1.019 144 N CA 1.742 54.739 53.050 -0.089 0.000 0.856 144 N CB -0.109 38.331 38.487 -0.080 0.000 0.993 144 N HN 0.389 nan 8.380 nan 0.000 0.426 145 T N 1.180 115.692 114.554 -0.070 0.000 2.708 145 T HA -0.063 4.279 4.350 -0.013 0.000 0.266 145 T C 2.212 176.887 174.700 -0.042 0.000 1.037 145 T CA 0.919 62.989 62.100 -0.050 0.000 1.146 145 T CB -0.250 68.591 68.868 -0.046 0.000 0.865 145 T HN -0.029 nan 8.240 nan 0.000 0.435 146 V N 2.731 122.617 119.914 -0.048 0.000 2.295 146 V HA -0.147 3.965 4.120 -0.013 0.000 0.246 146 V C 2.457 178.535 176.094 -0.026 0.000 1.049 146 V CA 1.825 64.106 62.300 -0.031 0.000 1.024 146 V CB -0.864 30.943 31.823 -0.026 0.000 0.648 146 V HN 0.653 nan 8.190 nan 0.000 0.447 147 I N -1.453 119.100 120.570 -0.029 0.000 2.756 147 I HA -0.166 3.996 4.170 -0.013 0.000 0.262 147 I C 1.902 178.003 176.117 -0.027 0.000 1.225 147 I CA 1.939 63.226 61.300 -0.021 0.000 1.472 147 I CB -0.590 37.401 38.000 -0.015 0.000 1.094 147 I HN 0.232 nan 8.210 nan 0.000 0.454 148 D N 1.610 121.991 120.400 -0.031 0.000 2.117 148 D HA -0.065 4.567 4.640 -0.013 0.000 0.198 148 D C 2.346 178.625 176.300 -0.035 0.000 0.982 148 D CA 1.649 55.630 54.000 -0.031 0.000 0.828 148 D CB 0.107 40.889 40.800 -0.030 0.000 0.967 148 D HN 0.495 nan 8.370 nan 0.000 0.464 149 A N 0.099 122.898 122.820 -0.034 0.000 1.872 149 A HA -0.086 4.226 4.320 -0.013 0.000 0.214 149 A C 2.215 179.766 177.584 -0.056 0.000 1.187 149 A CA 0.801 52.815 52.037 -0.040 0.000 0.614 149 A CB -0.728 18.255 19.000 -0.028 0.000 0.826 149 A HN 0.243 nan 8.150 nan 0.000 0.442 150 I N 0.130 120.674 120.570 -0.042 0.000 2.208 150 I HA -0.277 3.885 4.170 -0.013 0.000 0.245 150 I C 1.824 177.904 176.117 -0.061 0.000 1.097 150 I CA 1.612 62.884 61.300 -0.046 0.000 1.363 150 I CB -0.522 37.467 38.000 -0.018 0.000 1.051 150 I HN 0.245 nan 8.210 nan 0.000 0.413 151 D N 0.943 121.314 120.400 -0.049 0.000 2.149 151 D HA -0.172 4.460 4.640 -0.013 0.000 0.198 151 D C 2.190 178.448 176.300 -0.071 0.000 0.990 151 D CA 1.251 55.221 54.000 -0.050 0.000 0.839 151 D CB -0.130 40.648 40.800 -0.037 0.000 0.948 151 D HN 0.307 nan 8.370 nan 0.000 0.460 152 K N 0.003 120.357 120.400 -0.077 0.000 2.062 152 K HA 0.044 4.356 4.320 -0.013 0.000 0.205 152 K C 2.223 178.739 176.600 -0.140 0.000 1.051 152 K CA 0.413 56.646 56.287 -0.089 0.000 0.941 152 K CB 0.080 32.537 32.500 -0.073 0.000 0.719 152 K HN 0.142 nan 8.250 nan 0.000 0.440 153 I N 0.978 121.437 120.570 -0.184 0.000 2.286 153 I HA -0.278 3.884 4.170 -0.013 0.000 0.248 153 I C 2.642 178.564 176.117 -0.325 0.000 1.115 153 I CA 1.071 62.164 61.300 -0.346 0.000 1.392 153 I CB -0.302 37.465 38.000 -0.388 0.000 1.065 153 I HN 0.232 nan 8.210 nan 0.000 0.418 154 R N 1.152 121.536 120.500 -0.192 0.000 2.081 154 R HA -0.209 4.123 4.340 -0.013 0.000 0.235 154 R C 1.794 177.978 176.300 -0.193 0.000 1.131 154 R CA 1.998 58.002 56.100 -0.159 0.000 0.960 154 R CB -0.166 30.080 30.300 -0.090 0.000 0.856 154 R HN 0.291 nan 8.270 nan 0.000 0.436 155 D N -0.571 119.742 120.400 -0.146 0.000 2.123 155 D HA -0.150 4.482 4.640 -0.013 0.000 0.196 155 D C 1.696 177.939 176.300 -0.094 0.000 0.992 155 D CA 1.694 55.625 54.000 -0.116 0.000 0.833 155 D CB -0.369 40.384 40.800 -0.078 0.000 0.954 155 D HN 0.254 nan 8.370 nan 0.000 0.455 156 T N -0.514 113.985 114.554 -0.092 0.000 3.014 156 T HA 0.092 4.434 4.350 -0.013 0.000 0.263 156 T C 1.796 176.553 174.700 0.096 0.000 1.078 156 T CA 1.078 63.192 62.100 0.023 0.000 1.135 156 T CB -0.024 68.839 68.868 -0.007 0.000 0.895 156 T HN 0.112 nan 8.240 nan 0.000 0.480 157 A N 0.494 123.287 122.820 -0.044 0.000 1.930 157 A HA -0.006 4.306 4.320 -0.013 0.000 0.217 157 A C 2.487 180.064 177.584 -0.012 0.000 1.175 157 A CA 2.105 54.201 52.037 0.099 0.000 0.627 157 A CB -1.059 17.985 19.000 0.074 0.000 0.815 157 A HN 0.529 nan 8.150 nan 0.000 0.443 158 T N 0.001 114.384 114.554 -0.285 0.000 2.668 158 T HA -0.109 4.233 4.350 -0.013 0.000 0.262 158 T C 2.273 176.912 174.700 -0.102 0.000 1.045 158 T CA 1.649 63.498 62.100 -0.419 0.000 1.152 158 T CB -0.447 68.151 68.868 -0.450 0.000 0.864 158 T HN 0.459 nan 8.240 nan 0.000 0.419 159 S N 0.769 116.432 115.700 -0.060 0.000 2.372 159 S HA -0.181 4.281 4.470 -0.013 0.000 0.227 159 S C 1.712 176.237 174.600 -0.124 0.000 1.044 159 S CA 1.570 59.725 58.200 -0.074 0.000 1.050 159 S CB -0.392 62.771 63.200 -0.061 0.000 0.901 159 S HN 0.626 nan 8.310 nan 0.000 0.447 160 H N 0.470 119.553 119.070 0.023 0.000 2.551 160 H HA 0.278 4.825 4.556 -0.015 0.000 0.271 160 H C -0.115 175.254 175.328 0.069 0.000 0.984 160 H CA -0.103 55.975 56.048 0.051 0.000 1.164 160 H CB 0.051 29.864 29.762 0.084 0.000 1.437 160 H HN 0.345 nan 8.280 nan 0.000 0.550 161 E N 1.207 121.509 120.200 0.170 0.000 2.197 161 E HA -0.260 4.082 4.350 -0.013 0.000 0.184 161 E C -0.482 176.229 176.600 0.185 0.000 1.439 161 E CA 0.209 56.708 56.400 0.166 0.000 0.688 161 E CB -0.782 28.975 29.700 0.095 0.000 1.090 161 E HN 0.553 nan 8.360 nan 0.000 0.341 162 R N -0.110 120.533 120.500 0.238 0.000 2.902 162 R HA 0.568 4.900 4.340 -0.013 0.000 0.258 162 R C -0.246 176.195 176.300 0.236 0.000 1.071 162 R CA -0.848 55.368 56.100 0.192 0.000 1.024 162 R CB 1.447 31.833 30.300 0.144 0.000 1.184 162 R HN -0.081 nan 8.270 nan 0.000 0.492 163 T N 1.373 116.014 114.554 0.145 0.000 2.794 163 T HA 0.405 4.747 4.350 -0.013 0.000 0.280 163 T C -1.201 173.540 174.700 0.068 0.000 0.987 163 T CA -0.290 61.914 62.100 0.173 0.000 0.993 163 T CB 0.365 69.350 68.868 0.195 0.000 0.939 163 T HN 0.280 nan 8.240 nan 0.000 0.449 164 Y N 1.289 121.644 120.300 0.092 0.000 2.409 164 Y HA 0.534 5.080 4.550 -0.007 0.000 0.343 164 Y C -0.204 175.732 175.900 0.059 0.000 0.973 164 Y CA -1.014 57.126 58.100 0.066 0.000 1.064 164 Y CB 1.687 40.176 38.460 0.049 0.000 1.207 164 Y HN 0.302 nan 8.280 nan 0.000 0.452 165 V N 5.783 125.802 119.914 0.175 0.000 2.370 165 V HA 0.392 4.504 4.120 -0.013 0.000 0.283 165 V C -0.269 175.909 176.094 0.140 0.000 1.023 165 V CA -0.659 61.715 62.300 0.124 0.000 0.857 165 V CB 0.998 32.883 31.823 0.103 0.000 0.985 165 V HN 0.550 nan 8.190 nan 0.000 0.443 166 I N 4.124 124.754 120.570 0.101 0.000 2.382 166 I HA 0.434 4.596 4.170 -0.013 0.000 0.286 166 I C 0.102 176.244 176.117 0.041 0.000 1.002 166 I CA -0.354 60.994 61.300 0.080 0.000 1.135 166 I CB 1.707 39.744 38.000 0.062 0.000 1.288 166 I HN 0.603 nan 8.210 nan 0.000 0.448 167 E N 6.351 126.580 120.200 0.047 0.000 2.200 167 E HA 0.489 4.831 4.350 -0.013 0.000 0.283 167 E C -0.848 175.765 176.600 0.022 0.000 1.015 167 E CA -0.571 55.848 56.400 0.032 0.000 0.819 167 E CB 1.614 31.345 29.700 0.052 0.000 1.081 167 E HN 0.513 nan 8.360 nan 0.000 0.397 168 V N 1.011 120.931 119.914 0.010 0.000 3.166 168 V HA 0.555 4.667 4.120 -0.013 0.000 0.317 168 V C 0.136 176.226 176.094 -0.006 0.000 1.136 168 V CA -1.122 61.181 62.300 0.004 0.000 1.035 168 V CB 1.668 33.499 31.823 0.012 0.000 1.110 168 V HN 0.709 nan 8.190 nan 0.000 0.450 169 M N 1.291 120.879 119.600 -0.019 0.000 2.163 169 M HA 0.641 5.113 4.480 -0.013 0.000 0.305 169 M C 0.523 176.809 176.300 -0.023 0.000 1.166 169 M CA 0.997 56.271 55.300 -0.042 0.000 1.132 169 M CB 1.232 33.783 32.600 -0.080 0.000 1.413 169 M HN 1.394 nan 8.290 nan 0.000 0.478 170 G N 1.325 110.095 108.800 -0.051 0.000 2.881 170 G HA2 -0.077 3.875 3.960 -0.013 0.000 0.597 170 G HA3 -0.077 3.875 3.960 -0.013 0.000 0.597 170 G C -0.212 174.633 174.900 -0.091 0.000 1.188 170 G CA -0.773 44.294 45.100 -0.056 0.000 1.218 170 G HN 0.811 nan 8.290 nan 0.000 0.544 171 R N 0.117 120.502 120.500 -0.191 0.000 2.119 171 R HA 0.107 4.439 4.340 -0.013 0.000 0.222 171 R C 1.632 177.736 176.300 -0.327 0.000 1.088 171 R CA 1.659 57.572 56.100 -0.311 0.000 0.984 171 R CB 0.111 30.134 30.300 -0.463 0.000 0.884 171 R HN 0.801 nan 8.270 nan 0.000 0.447 172 H N -2.208 116.856 119.070 -0.010 0.000 3.170 172 H HA 0.427 4.976 4.556 -0.013 0.000 0.264 172 H C -0.544 174.785 175.328 0.002 0.000 1.113 172 H CA -0.207 55.840 56.048 -0.002 0.000 1.194 172 H CB 1.335 31.091 29.762 -0.010 0.000 1.553 172 H HN 0.065 nan 8.280 nan 0.000 0.538 173 A N 0.460 123.319 122.820 0.064 0.000 2.386 173 A HA 0.579 4.891 4.320 -0.013 0.000 0.311 173 A C 1.003 178.623 177.584 0.060 0.000 1.068 173 A CA -0.324 51.746 52.037 0.056 0.000 0.743 173 A CB 1.147 20.079 19.000 -0.113 0.000 1.258 173 A HN 0.328 nan 8.150 nan 0.000 0.429 174 G N 0.411 109.270 108.800 0.099 0.000 3.284 174 G HA2 0.219 4.171 3.960 -0.013 0.000 0.236 174 G HA3 0.219 4.171 3.960 -0.013 0.000 0.236 174 G C 0.180 175.189 174.900 0.182 0.000 1.158 174 G CA 0.608 45.765 45.100 0.094 0.000 0.774 174 G HN 0.719 nan 8.290 nan 0.000 0.545 175 D N 1.240 121.774 120.400 0.223 0.000 2.103 175 D HA -0.183 4.449 4.640 -0.013 0.000 0.190 175 D C 2.366 178.982 176.300 0.528 0.000 0.997 175 D CA 0.930 55.154 54.000 0.373 0.000 0.833 175 D CB -0.036 40.801 40.800 0.061 0.000 0.961 175 D HN 0.351 nan 8.370 nan 0.000 0.447 176 I N 0.946 121.763 120.570 0.411 0.000 2.091 176 I HA -0.346 3.816 4.170 -0.013 0.000 0.239 176 I C 2.466 178.716 176.117 0.223 0.000 1.061 176 I CA 1.439 62.915 61.300 0.294 0.000 1.317 176 I CB -0.401 37.691 38.000 0.155 0.000 1.031 176 I HN 0.007 nan 8.210 nan 0.000 0.401 177 A N 0.407 123.326 122.820 0.166 0.000 1.940 177 A HA -0.224 4.088 4.320 -0.013 0.000 0.219 177 A C 2.236 179.917 177.584 0.161 0.000 1.176 177 A CA 1.791 53.898 52.037 0.117 0.000 0.631 177 A CB -0.788 18.243 19.000 0.051 0.000 0.814 177 A HN 0.426 nan 8.150 nan 0.000 0.446 178 L N -1.738 119.623 121.223 0.229 0.000 2.005 178 L HA -0.047 4.285 4.340 -0.013 0.000 0.207 178 L C 2.166 179.189 176.870 0.254 0.000 1.072 178 L CA 1.904 56.885 54.840 0.235 0.000 0.744 178 L CB -0.865 41.338 42.059 0.240 0.000 0.895 178 L HN 0.532 nan 8.230 nan 0.000 0.433 179 W N -0.118 121.275 121.300 0.155 0.000 2.381 179 W HA -0.087 4.563 4.660 -0.017 0.000 0.301 179 W C 2.896 179.441 176.519 0.044 0.000 1.205 179 W CA 1.599 59.017 57.345 0.121 0.000 1.285 179 W CB -1.030 28.543 29.460 0.189 0.000 1.133 179 W HN 0.084 nan 8.180 nan 0.000 0.521 180 S N 0.092 115.948 115.700 0.260 0.000 2.359 180 S HA -0.197 4.265 4.470 -0.013 0.000 0.222 180 S C 2.142 176.795 174.600 0.087 0.000 1.038 180 S CA 1.827 60.101 58.200 0.123 0.000 1.051 180 S CB -1.274 61.976 63.200 0.083 0.000 0.944 180 S HN 0.411 nan 8.310 nan 0.000 0.433 181 G N 1.535 110.389 108.800 0.090 0.000 2.469 181 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.219 181 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.219 181 G C 1.373 176.297 174.900 0.040 0.000 1.150 181 G CA 1.060 46.196 45.100 0.061 0.000 0.763 181 G HN 0.367 nan 8.290 nan 0.000 0.561 182 L N 1.295 122.540 121.223 0.037 0.000 2.005 182 L HA 0.179 4.511 4.340 -0.013 0.000 0.207 182 L C 3.148 180.015 176.870 -0.004 0.000 1.072 182 L CA 2.096 56.931 54.840 -0.009 0.000 0.744 182 L CB -1.001 41.017 42.059 -0.068 0.000 0.895 182 L HN 0.261 nan 8.230 nan 0.000 0.433 183 A N -1.126 121.707 122.820 0.022 0.000 2.015 183 A HA -0.021 4.291 4.320 -0.013 0.000 0.219 183 A C 2.221 179.814 177.584 0.015 0.000 1.163 183 A CA 1.385 53.436 52.037 0.023 0.000 0.646 183 A CB -1.199 17.834 19.000 0.056 0.000 0.806 183 A HN 0.510 nan 8.150 nan 0.000 0.448 184 G N -1.561 107.251 108.800 0.021 0.000 2.551 184 G HA2 0.336 4.288 3.960 -0.013 0.000 0.216 184 G HA3 0.336 4.288 3.960 -0.013 0.000 0.216 184 G C 1.142 176.052 174.900 0.017 0.000 1.137 184 G CA 0.544 45.654 45.100 0.016 0.000 0.798 184 G HN 1.639 nan 8.290 nan 0.000 0.536 185 G N -0.395 108.414 108.800 0.014 0.000 2.256 185 G HA2 0.161 4.113 3.960 -0.013 0.000 0.272 185 G HA3 0.161 4.113 3.960 -0.013 0.000 0.272 185 G C 0.375 175.287 174.900 0.021 0.000 1.076 185 G CA 0.264 45.371 45.100 0.011 0.000 0.882 185 G HN 1.276 nan 8.290 nan 0.000 0.497 186 A N -0.707 122.127 122.820 0.023 0.000 2.425 186 A HA 0.685 4.997 4.320 -0.013 0.000 0.249 186 A C 1.232 178.828 177.584 0.020 0.000 1.084 186 A CA 0.646 52.702 52.037 0.031 0.000 0.781 186 A CB 0.412 19.432 19.000 0.033 0.000 1.019 186 A HN 0.352 nan 8.150 nan 0.000 0.490 187 E N 0.376 120.592 120.200 0.026 0.000 2.216 187 E HA 0.069 4.411 4.350 -0.013 0.000 0.192 187 E C 0.046 176.654 176.600 0.013 0.000 0.988 187 E CA 1.416 57.826 56.400 0.016 0.000 0.834 187 E CB 0.137 29.854 29.700 0.028 0.000 0.772 187 E HN 0.654 nan 8.360 nan 0.000 0.479 188 T N -0.087 114.478 114.554 0.018 0.000 2.956 188 T HA 0.617 4.959 4.350 -0.013 0.000 0.312 188 T C -0.462 174.244 174.700 0.009 0.000 1.151 188 T CA -0.612 61.495 62.100 0.011 0.000 1.024 188 T CB 1.583 70.451 68.868 0.001 0.000 1.140 188 T HN -0.123 nan 8.240 nan 0.000 0.473 189 I N 2.871 123.468 120.570 0.044 0.000 2.478 189 I HA 0.422 4.584 4.170 -0.013 0.000 0.287 189 I C -0.903 175.240 176.117 0.044 0.000 1.042 189 I CA -0.874 60.466 61.300 0.067 0.000 1.067 189 I CB 1.855 39.962 38.000 0.179 0.000 1.233 189 I HN 0.334 nan 8.210 nan 0.000 0.431 190 L N 7.503 128.638 121.223 -0.146 0.000 2.277 190 L HA 0.602 4.934 4.340 -0.013 0.000 0.284 190 L C -0.268 176.471 176.870 -0.217 0.000 1.028 190 L CA -0.531 54.121 54.840 -0.313 0.000 0.835 190 L CB 0.976 42.614 42.059 -0.702 0.000 1.215 190 L HN 0.568 nan 8.230 nan 0.000 0.425 191 I N 0.831 121.291 120.570 -0.182 0.000 3.023 191 I HA 0.588 4.750 4.170 -0.013 0.000 0.312 191 I C -2.023 174.058 176.117 -0.061 0.000 1.056 191 I CA -2.106 59.117 61.300 -0.128 0.000 1.033 191 I CB 1.654 39.554 38.000 -0.167 0.000 1.233 191 I HN 0.141 nan 8.210 nan 0.000 0.462 192 P HA 0.033 nan 4.420 nan 0.000 0.224 192 P C 0.769 178.083 177.300 0.023 0.000 1.157 192 P CA 1.083 64.213 63.100 0.049 0.000 0.799 192 P CB 0.095 31.840 31.700 0.075 0.000 0.809 193 E N -0.369 119.817 120.200 -0.024 0.000 2.511 193 E HA 0.245 4.587 4.350 -0.013 0.000 0.196 193 E C 0.528 177.081 176.600 -0.078 0.000 1.066 193 E CA 0.114 56.489 56.400 -0.041 0.000 0.871 193 E CB -0.196 29.476 29.700 -0.047 0.000 0.863 193 E HN 0.204 nan 8.360 nan 0.000 0.520 194 A N 0.529 123.282 122.820 -0.112 0.000 2.449 194 A HA 0.372 4.684 4.320 -0.013 0.000 0.302 194 A C -1.090 176.522 177.584 0.046 0.000 1.048 194 A CA -0.901 51.076 52.037 -0.099 0.000 0.708 194 A CB 1.227 19.993 19.000 -0.390 0.000 1.274 194 A HN -0.108 nan 8.150 nan 0.000 0.410 195 D N 0.947 121.392 120.400 0.075 0.000 2.341 195 D HA 0.489 5.121 4.640 -0.013 0.000 0.245 195 D C -0.847 175.554 176.300 0.169 0.000 1.106 195 D CA 1.102 55.133 54.000 0.051 0.000 0.905 195 D CB 0.924 41.729 40.800 0.008 0.000 1.202 195 D HN 0.513 nan 8.370 nan 0.000 0.426 196 Y N -1.356 118.992 120.300 0.079 0.000 2.562 196 Y HA 0.515 5.058 4.550 -0.012 0.000 0.345 196 Y C -1.365 174.586 175.900 0.085 0.000 1.045 196 Y CA -1.410 56.750 58.100 0.099 0.000 1.028 196 Y CB 1.482 40.002 38.460 0.101 0.000 1.297 196 Y HN 0.070 nan 8.280 nan 0.000 0.463 197 D N 3.047 123.561 120.400 0.189 0.000 2.549 197 D HA 0.249 4.881 4.640 -0.013 0.000 0.251 197 D C 0.395 176.826 176.300 0.218 0.000 1.153 197 D CA -0.672 53.392 54.000 0.106 0.000 0.861 197 D CB 1.878 42.707 40.800 0.049 0.000 1.207 197 D HN 0.704 nan 8.370 nan 0.000 0.543 198 M N 3.179 122.928 119.600 0.249 0.000 2.267 198 M HA -0.104 4.368 4.480 -0.013 0.000 0.263 198 M C 1.075 177.457 176.300 0.136 0.000 1.063 198 M CA 1.407 56.854 55.300 0.245 0.000 1.090 198 M CB -0.315 32.431 32.600 0.242 0.000 1.392 198 M HN 0.423 nan 8.290 nan 0.000 0.422 199 N N 0.367 119.124 118.700 0.095 0.000 2.080 199 N HA -0.150 4.582 4.740 -0.013 0.000 0.189 199 N C 1.298 176.844 175.510 0.060 0.000 1.036 199 N CA 1.751 54.836 53.050 0.058 0.000 0.846 199 N CB -0.680 37.829 38.487 0.038 0.000 1.015 199 N HN 0.466 nan 8.380 nan 0.000 0.423 200 D N 1.028 121.471 120.400 0.072 0.000 2.123 200 D HA -0.099 4.533 4.640 -0.013 0.000 0.196 200 D C 2.080 178.423 176.300 0.071 0.000 0.992 200 D CA 0.757 54.797 54.000 0.066 0.000 0.833 200 D CB -0.240 40.603 40.800 0.071 0.000 0.954 200 D HN 0.005 nan 8.370 nan 0.000 0.455 201 V N 1.747 121.720 119.914 0.097 0.000 2.282 201 V HA -0.252 3.860 4.120 -0.013 0.000 0.249 201 V C 2.576 178.713 176.094 0.071 0.000 1.057 201 V CA 1.301 63.654 62.300 0.089 0.000 1.032 201 V CB -0.403 31.487 31.823 0.110 0.000 0.645 201 V HN 0.188 nan 8.190 nan 0.000 0.447 202 I N 0.130 120.738 120.570 0.063 0.000 2.226 202 I HA -0.227 3.935 4.170 -0.013 0.000 0.245 202 I C 2.678 178.815 176.117 0.033 0.000 1.100 202 I CA 1.382 62.701 61.300 0.031 0.000 1.374 202 I CB -0.651 37.351 38.000 0.004 0.000 1.057 202 I HN 0.295 nan 8.210 nan 0.000 0.413 203 A N 1.172 124.015 122.820 0.038 0.000 1.883 203 A HA -0.243 4.069 4.320 -0.013 0.000 0.217 203 A C 2.398 180.014 177.584 0.055 0.000 1.186 203 A CA 1.780 53.840 52.037 0.039 0.000 0.624 203 A CB -0.664 18.357 19.000 0.034 0.000 0.822 203 A HN 0.335 nan 8.150 nan 0.000 0.444 204 R N -0.738 119.795 120.500 0.055 0.000 2.096 204 R HA -0.037 4.295 4.340 -0.013 0.000 0.235 204 R C 2.080 178.431 176.300 0.086 0.000 1.127 204 R CA 1.384 57.518 56.100 0.056 0.000 0.968 204 R CB -0.508 29.816 30.300 0.040 0.000 0.861 204 R HN 0.512 nan 8.270 nan 0.000 0.440 205 L N 0.367 121.661 121.223 0.119 0.000 2.027 205 L HA -0.205 4.127 4.340 -0.013 0.000 0.206 205 L C 2.660 179.715 176.870 0.309 0.000 1.074 205 L CA 1.399 56.364 54.840 0.209 0.000 0.745 205 L CB -0.346 41.859 42.059 0.244 0.000 0.898 205 L HN -0.039 nan 8.230 nan 0.000 0.433 206 K N -0.304 120.246 120.400 0.250 0.000 2.032 206 K HA -0.232 4.080 4.320 -0.013 0.000 0.209 206 K C 2.105 178.840 176.600 0.225 0.000 1.048 206 K CA 1.727 58.179 56.287 0.276 0.000 0.927 206 K CB -0.648 31.921 32.500 0.114 0.000 0.712 206 K HN 0.347 nan 8.250 nan 0.000 0.441 207 R N 0.087 120.669 120.500 0.137 0.000 2.091 207 R HA -0.125 4.207 4.340 -0.013 0.000 0.238 207 R C 2.496 178.845 176.300 0.082 0.000 1.136 207 R CA 2.025 58.179 56.100 0.091 0.000 0.959 207 R CB -0.869 29.466 30.300 0.058 0.000 0.856 207 R HN 0.431 nan 8.270 nan 0.000 0.437 208 G N -1.063 107.790 108.800 0.089 0.000 2.408 208 G HA2 -0.285 3.667 3.960 -0.013 0.000 0.217 208 G HA3 -0.285 3.667 3.960 -0.013 0.000 0.217 208 G C 1.127 176.040 174.900 0.023 0.000 1.150 208 G CA 0.970 46.093 45.100 0.039 0.000 0.776 208 G HN 0.433 nan 8.290 nan 0.000 0.542 209 H N 0.511 119.568 119.070 -0.022 0.000 2.352 209 H HA -0.003 4.545 4.556 -0.014 0.000 0.299 209 H C 2.533 177.833 175.328 -0.047 0.000 1.097 209 H CA 1.920 57.910 56.048 -0.097 0.000 1.311 209 H CB 0.116 29.833 29.762 -0.076 0.000 1.377 209 H HN 0.427 nan 8.280 nan 0.000 0.504 210 E N -0.541 119.724 120.200 0.107 0.000 2.031 210 E HA -0.208 4.134 4.350 -0.013 0.000 0.193 210 E C 2.471 179.065 176.600 -0.010 0.000 0.994 210 E CA 1.220 57.651 56.400 0.052 0.000 0.800 210 E CB -0.118 29.623 29.700 0.069 0.000 0.752 210 E HN 0.542 nan 8.360 nan 0.000 0.447 211 R N 0.632 121.124 120.500 -0.013 0.000 2.397 211 R HA -0.043 4.289 4.340 -0.013 0.000 0.213 211 R C 1.641 177.902 176.300 -0.065 0.000 1.102 211 R CA 1.392 57.472 56.100 -0.032 0.000 1.040 211 R CB -1.362 28.924 30.300 -0.024 0.000 0.844 211 R HN 0.455 nan 8.270 nan 0.000 0.478 212 G N -1.355 107.382 108.800 -0.105 0.000 2.176 212 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.232 212 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.232 212 G C 0.202 174.983 174.900 -0.197 0.000 0.986 212 G CA 0.213 45.228 45.100 -0.143 0.000 0.643 212 G HN 0.609 nan 8.290 nan 0.000 0.522 213 K N 0.939 121.200 120.400 -0.233 0.000 2.264 213 K HA 0.388 4.700 4.320 -0.013 0.000 0.277 213 K C 1.100 177.451 176.600 -0.415 0.000 1.067 213 K CA -0.745 55.364 56.287 -0.298 0.000 0.900 213 K CB 0.338 32.667 32.500 -0.284 0.000 1.124 213 K HN 0.023 nan 8.250 nan 0.000 0.469 214 K N 2.458 122.631 120.400 -0.378 0.000 2.400 214 K HA -0.002 4.310 4.320 -0.013 0.000 0.194 214 K C 0.762 177.296 176.600 -0.109 0.000 1.033 214 K CA 0.447 56.505 56.287 -0.382 0.000 1.021 214 K CB 0.109 32.457 32.500 -0.253 0.000 0.808 214 K HN 0.670 nan 8.250 nan 0.000 0.505 215 H N -1.390 117.644 119.070 -0.059 0.000 2.710 215 H HA 0.605 5.153 4.556 -0.012 0.000 0.361 215 H C -0.927 174.423 175.328 0.036 0.000 1.175 215 H CA -0.737 55.325 56.048 0.023 0.000 1.206 215 H CB 1.984 31.781 29.762 0.058 0.000 1.750 215 H HN -0.152 nan 8.280 nan 0.000 0.553 216 S N 1.291 117.094 115.700 0.172 0.000 2.537 216 S HA 0.481 4.943 4.470 -0.013 0.000 0.271 216 S C -1.836 172.884 174.600 0.201 0.000 1.148 216 S CA -0.808 57.464 58.200 0.120 0.000 0.868 216 S CB 0.957 64.218 63.200 0.101 0.000 1.115 216 S HN 0.493 nan 8.310 nan 0.000 0.461 217 I N 4.152 124.813 120.570 0.151 0.000 2.436 217 I HA 0.536 4.698 4.170 -0.013 0.000 0.289 217 I C -0.705 175.469 176.117 0.095 0.000 1.010 217 I CA -0.784 60.601 61.300 0.142 0.000 1.098 217 I CB 1.249 39.312 38.000 0.105 0.000 1.266 217 I HN 0.615 nan 8.210 nan 0.000 0.434 218 I N 6.329 126.955 120.570 0.093 0.000 2.406 218 I HA 0.430 4.592 4.170 -0.013 0.000 0.290 218 I C -0.351 175.775 176.117 0.015 0.000 0.999 218 I CA -0.468 60.856 61.300 0.040 0.000 1.124 218 I CB 1.932 39.952 38.000 0.033 0.000 1.289 218 I HN 0.212 nan 8.210 nan 0.000 0.441 219 I N 6.893 127.453 120.570 -0.016 0.000 2.412 219 I HA 0.489 4.651 4.170 -0.013 0.000 0.296 219 I C -0.270 175.782 176.117 -0.108 0.000 0.987 219 I CA -0.763 60.521 61.300 -0.027 0.000 1.180 219 I CB 1.712 39.716 38.000 0.007 0.000 1.340 219 I HN 0.156 nan 8.210 nan 0.000 0.455 220 V N 4.853 124.691 119.914 -0.125 0.000 2.525 220 V HA 0.531 4.643 4.120 -0.013 0.000 0.299 220 V C 0.316 176.348 176.094 -0.104 0.000 1.034 220 V CA -0.881 61.286 62.300 -0.221 0.000 0.863 220 V CB 1.792 33.430 31.823 -0.307 0.000 0.999 220 V HN 0.882 nan 8.190 nan 0.000 0.423 221 A N 3.193 125.958 122.820 -0.092 0.000 2.409 221 A HA 0.395 4.707 4.320 -0.013 0.000 0.262 221 A C 1.293 178.869 177.584 -0.015 0.000 1.113 221 A CA 0.102 52.120 52.037 -0.032 0.000 0.790 221 A CB 0.156 19.147 19.000 -0.016 0.000 1.046 221 A HN 1.071 nan 8.150 nan 0.000 0.496 222 E N 3.076 123.276 120.200 -0.000 0.000 2.187 222 E HA -0.227 4.115 4.350 -0.013 0.000 0.199 222 E C 1.602 178.222 176.600 0.035 0.000 1.004 222 E CA 1.351 57.764 56.400 0.021 0.000 0.813 222 E CB -0.513 29.188 29.700 0.002 0.000 0.736 222 E HN 0.734 nan 8.360 nan 0.000 0.468 223 G N 1.414 110.224 108.800 0.017 0.000 2.469 223 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.220 223 G HA3 -0.280 3.672 3.960 -0.013 0.000 0.220 223 G C 1.716 176.673 174.900 0.096 0.000 1.136 223 G CA 1.120 46.245 45.100 0.042 0.000 0.759 223 G HN 0.251 nan 8.290 nan 0.000 0.562 224 V N 0.179 120.149 119.914 0.092 0.000 2.379 224 V HA 0.378 4.490 4.120 -0.013 0.000 0.245 224 V C 1.556 177.813 176.094 0.272 0.000 1.044 224 V CA 1.727 64.123 62.300 0.160 0.000 1.036 224 V CB -0.435 31.409 31.823 0.034 0.000 0.664 224 V HN 0.817 nan 8.190 nan 0.000 0.453 225 G N -1.537 107.429 108.800 0.276 0.000 2.333 225 G HA2 0.250 4.202 3.960 -0.013 0.000 0.288 225 G HA3 0.250 4.202 3.960 -0.013 0.000 0.288 225 G C -1.040 174.053 174.900 0.321 0.000 1.286 225 G CA 0.159 45.453 45.100 0.322 0.000 0.865 225 G HN 0.047 nan 8.290 nan 0.000 0.506 226 S N -0.519 115.324 115.700 0.238 0.000 2.545 226 S HA 0.486 4.948 4.470 -0.013 0.000 0.275 226 S C 1.740 176.510 174.600 0.283 0.000 1.299 226 S CA 0.786 59.096 58.200 0.182 0.000 1.048 226 S CB 0.878 64.123 63.200 0.074 0.000 0.938 226 S HN 1.717 nan 8.310 nan 0.000 0.496 227 G N 3.257 112.186 108.800 0.215 0.000 2.450 227 G HA2 -0.162 3.790 3.960 -0.013 0.000 0.220 227 G HA3 -0.162 3.790 3.960 -0.013 0.000 0.220 227 G C 1.204 176.204 174.900 0.166 0.000 1.130 227 G CA 1.229 46.452 45.100 0.205 0.000 0.760 227 G HN 0.654 nan 8.290 nan 0.000 0.557 228 V N 1.164 121.138 119.914 0.100 0.000 2.453 228 V HA -0.091 4.021 4.120 -0.013 0.000 0.247 228 V C 2.433 178.531 176.094 0.006 0.000 1.048 228 V CA 1.909 64.236 62.300 0.045 0.000 1.049 228 V CB -0.378 31.459 31.823 0.024 0.000 0.672 228 V HN 0.221 nan 8.190 nan 0.000 0.457 229 D N 0.386 120.759 120.400 -0.044 0.000 2.084 229 D HA -0.104 4.528 4.640 -0.013 0.000 0.196 229 D C 2.035 178.193 176.300 -0.236 0.000 0.985 229 D CA 1.342 55.228 54.000 -0.189 0.000 0.826 229 D CB -0.474 40.141 40.800 -0.309 0.000 0.978 229 D HN 0.431 nan 8.370 nan 0.000 0.456 230 F N 1.470 121.424 119.950 0.006 0.000 2.126 230 F HA -0.081 4.439 4.527 -0.013 0.000 0.299 230 F C 2.658 178.456 175.800 -0.004 0.000 1.096 230 F CA 1.362 59.361 58.000 -0.001 0.000 1.255 230 F CB -0.904 38.085 39.000 -0.018 0.000 0.997 230 F HN 0.029 nan 8.300 nan 0.000 0.479 231 G N -0.284 108.610 108.800 0.156 0.000 2.440 231 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.218 231 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.218 231 G C 1.896 176.811 174.900 0.026 0.000 1.154 231 G CA 0.685 45.831 45.100 0.076 0.000 0.767 231 G HN 0.100 nan 8.290 nan 0.000 0.552 232 R N 0.500 121.001 120.500 0.002 0.000 2.073 232 R HA -0.041 4.291 4.340 -0.013 0.000 0.234 232 R C 2.676 178.959 176.300 -0.029 0.000 1.134 232 R CA 1.838 57.924 56.100 -0.024 0.000 0.952 232 R CB -0.702 29.574 30.300 -0.040 0.000 0.850 232 R HN 0.535 nan 8.270 nan 0.000 0.433 233 Q N -0.157 119.625 119.800 -0.030 0.000 1.993 233 Q HA -0.124 4.208 4.340 -0.013 0.000 0.202 233 Q C 2.347 178.343 176.000 -0.007 0.000 0.984 233 Q CA 1.877 57.667 55.803 -0.022 0.000 0.837 233 Q CB -0.232 28.495 28.738 -0.019 0.000 0.902 233 Q HN 0.290 nan 8.270 nan 0.000 0.423 234 I N 0.767 121.354 120.570 0.028 0.000 2.194 234 I HA -0.365 3.797 4.170 -0.013 0.000 0.246 234 I C 2.715 178.797 176.117 -0.059 0.000 1.093 234 I CA 1.552 62.858 61.300 0.010 0.000 1.355 234 I CB -0.293 37.749 38.000 0.070 0.000 1.046 234 I HN 0.311 nan 8.210 nan 0.000 0.413 235 Q N 0.826 120.602 119.800 -0.040 0.000 2.016 235 Q HA -0.281 4.051 4.340 -0.013 0.000 0.200 235 Q C 2.223 178.168 176.000 -0.092 0.000 0.978 235 Q CA 1.887 57.653 55.803 -0.061 0.000 0.833 235 Q CB -0.125 28.595 28.738 -0.030 0.000 0.895 235 Q HN 0.504 nan 8.270 nan 0.000 0.427 236 E N -0.483 119.676 120.200 -0.069 0.000 2.085 236 E HA -0.205 4.137 4.350 -0.013 0.000 0.194 236 E C 1.439 177.983 176.600 -0.094 0.000 0.994 236 E CA 1.221 57.580 56.400 -0.068 0.000 0.801 236 E CB -0.143 29.527 29.700 -0.050 0.000 0.743 236 E HN 0.475 nan 8.360 nan 0.000 0.453 237 A N -0.338 122.418 122.820 -0.108 0.000 2.251 237 A HA 0.008 4.320 4.320 -0.013 0.000 0.209 237 A C 1.831 179.275 177.584 -0.233 0.000 1.187 237 A CA 1.198 53.158 52.037 -0.130 0.000 0.823 237 A CB -0.053 18.895 19.000 -0.086 0.000 0.846 237 A HN 0.439 nan 8.150 nan 0.000 0.486 238 T N -6.532 107.802 114.554 -0.365 0.000 2.980 238 T HA 0.421 4.763 4.350 -0.013 0.000 0.252 238 T C 1.455 175.730 174.700 -0.708 0.000 0.962 238 T CA 1.044 62.704 62.100 -0.733 0.000 0.932 238 T CB 0.162 68.149 68.868 -1.469 0.000 1.188 238 T HN 1.525 nan 8.240 nan 0.000 0.500 239 G N 1.570 110.132 108.800 -0.397 0.000 2.159 239 G HA2 -0.199 3.753 3.960 -0.013 0.000 0.256 239 G HA3 -0.199 3.753 3.960 -0.013 0.000 0.256 239 G C 0.011 174.899 174.900 -0.019 0.000 0.977 239 G CA -0.160 44.840 45.100 -0.167 0.000 0.652 239 G HN 0.640 nan 8.290 nan 0.000 0.531 240 F N 0.876 120.774 119.950 -0.088 0.000 2.459 240 F HA 0.359 4.878 4.527 -0.013 0.000 0.346 240 F C 1.177 176.952 175.800 -0.042 0.000 1.128 240 F CA -0.662 57.289 58.000 -0.081 0.000 1.268 240 F CB 0.667 39.606 39.000 -0.101 0.000 1.161 240 F HN 0.074 nan 8.300 nan 0.000 0.583 241 E N 2.025 122.338 120.200 0.188 0.000 2.220 241 E HA 0.087 4.429 4.350 -0.013 0.000 0.272 241 E C -0.995 175.622 176.600 0.028 0.000 1.099 241 E CA -0.091 56.354 56.400 0.075 0.000 0.907 241 E CB 0.511 30.252 29.700 0.067 0.000 1.022 241 E HN 0.498 nan 8.360 nan 0.000 0.428 242 T N 5.409 119.948 114.554 -0.026 0.000 2.823 242 T HA 0.524 4.866 4.350 -0.013 0.000 0.279 242 T C -0.447 174.128 174.700 -0.209 0.000 0.998 242 T CA -0.941 61.100 62.100 -0.098 0.000 0.994 242 T CB 1.139 69.995 68.868 -0.020 0.000 0.960 242 T HN 0.278 nan 8.240 nan 0.000 0.448 243 R N 1.450 121.705 120.500 -0.408 0.000 2.744 243 R HA 0.735 5.067 4.340 -0.013 0.000 0.279 243 R C -1.408 174.719 176.300 -0.290 0.000 0.977 243 R CA -0.758 55.064 56.100 -0.463 0.000 0.906 243 R CB 2.119 31.915 30.300 -0.840 0.000 1.197 243 R HN 0.430 nan 8.270 nan 0.000 0.463 244 V N 1.322 121.187 119.914 -0.082 0.000 2.604 244 V HA 0.567 4.679 4.120 -0.013 0.000 0.305 244 V C -0.287 175.872 176.094 0.108 0.000 1.043 244 V CA -0.602 61.725 62.300 0.045 0.000 0.888 244 V CB 2.255 34.102 31.823 0.040 0.000 0.995 244 V HN 0.764 nan 8.190 nan 0.000 0.429 245 T N 3.403 118.046 114.554 0.149 0.000 2.879 245 T HA 0.558 4.900 4.350 -0.013 0.000 0.290 245 T C -0.627 174.126 174.700 0.088 0.000 0.993 245 T CA -0.481 61.696 62.100 0.128 0.000 0.975 245 T CB 1.733 70.689 68.868 0.148 0.000 0.981 245 T HN 0.338 nan 8.240 nan 0.000 0.439 246 V N 4.980 124.936 119.914 0.069 0.000 2.328 246 V HA 0.273 4.384 4.120 -0.013 0.000 0.278 246 V C 1.351 177.475 176.094 0.050 0.000 1.021 246 V CA -0.577 61.758 62.300 0.058 0.000 0.838 246 V CB 0.903 32.760 31.823 0.058 0.000 0.999 246 V HN 0.865 nan 8.190 nan 0.000 0.447 247 L N 3.737 124.983 121.223 0.039 0.000 2.017 247 L HA 0.144 4.476 4.340 -0.013 0.000 0.208 247 L C 1.649 178.543 176.870 0.041 0.000 1.073 247 L CA 1.625 56.483 54.840 0.030 0.000 0.745 247 L CB -0.671 41.396 42.059 0.014 0.000 0.894 247 L HN 0.985 nan 8.230 nan 0.000 0.432 248 G N -0.750 108.076 108.800 0.044 0.000 2.645 248 G HA2 -0.344 3.608 3.960 -0.013 0.000 0.239 248 G HA3 -0.344 3.608 3.960 -0.013 0.000 0.239 248 G C 0.128 175.065 174.900 0.062 0.000 1.331 248 G CA 0.489 45.644 45.100 0.091 0.000 0.890 248 G HN 0.406 nan 8.290 nan 0.000 0.572 249 H N 0.335 119.405 119.070 0.000 0.000 2.560 249 H HA 0.074 4.621 4.556 -0.015 0.000 0.283 249 H C 2.698 178.021 175.328 -0.007 0.000 1.028 249 H CA 1.817 57.862 56.048 -0.004 0.000 1.221 249 H CB -0.358 29.403 29.762 -0.002 0.000 1.363 249 H HN 0.920 nan 8.280 nan 0.000 0.594 250 V N -1.449 118.514 119.914 0.081 0.000 2.594 250 V HA -0.272 3.840 4.120 -0.013 0.000 0.253 250 V C 1.736 177.834 176.094 0.006 0.000 1.069 250 V CA 1.572 63.893 62.300 0.036 0.000 1.082 250 V CB -0.443 31.393 31.823 0.023 0.000 0.680 250 V HN 0.367 nan 8.190 nan 0.000 0.469 251 Q N 0.094 119.887 119.800 -0.012 0.000 2.226 251 Q HA -0.102 4.230 4.340 -0.013 0.000 0.204 251 Q C 2.367 178.341 176.000 -0.043 0.000 0.975 251 Q CA 1.539 57.319 55.803 -0.038 0.000 0.866 251 Q CB -0.230 28.476 28.738 -0.053 0.000 0.915 251 Q HN 0.608 nan 8.270 nan 0.000 0.440 252 R N -0.102 120.375 120.500 -0.037 0.000 2.161 252 R HA 0.102 4.434 4.340 -0.013 0.000 0.213 252 R C 1.034 177.324 176.300 -0.017 0.000 1.055 252 R CA 0.780 56.862 56.100 -0.030 0.000 0.996 252 R CB -0.029 30.264 30.300 -0.012 0.000 0.901 252 R HN 0.152 nan 8.270 nan 0.000 0.456 253 G N -0.633 108.163 108.800 -0.007 0.000 2.705 253 G HA2 0.555 4.507 3.960 -0.013 0.000 0.299 253 G HA3 0.555 4.507 3.960 -0.013 0.000 0.299 253 G C -0.426 174.460 174.900 -0.022 0.000 1.315 253 G CA 0.024 45.116 45.100 -0.014 0.000 1.045 253 G HN 0.364 nan 8.290 nan 0.000 0.517 254 G N -1.784 107.001 108.800 -0.026 0.000 2.515 254 G HA2 0.347 4.299 3.960 -0.013 0.000 0.686 254 G HA3 0.347 4.299 3.960 -0.013 0.000 0.686 254 G C -0.106 174.775 174.900 -0.032 0.000 1.274 254 G CA 0.160 45.245 45.100 -0.025 0.000 0.874 254 G HN 1.607 nan 8.290 nan 0.000 0.631 255 S N 2.155 117.843 115.700 -0.020 0.000 2.481 255 S HA 0.573 5.035 4.470 -0.013 0.000 0.276 255 S C -1.069 173.521 174.600 -0.016 0.000 1.247 255 S CA -0.416 57.777 58.200 -0.012 0.000 1.053 255 S CB 0.451 63.665 63.200 0.023 0.000 0.925 255 S HN 0.668 nan 8.310 nan 0.000 0.491 256 P HA 0.060 nan 4.420 nan 0.000 0.267 256 P C 0.314 177.605 177.300 -0.015 0.000 1.200 256 P CA -0.141 62.942 63.100 -0.028 0.000 0.772 256 P CB 0.131 31.806 31.700 -0.041 0.000 0.855 257 T N -1.160 113.386 114.554 -0.014 0.000 2.766 257 T HA 0.306 4.648 4.350 -0.013 0.000 0.295 257 T C 1.604 176.309 174.700 0.009 0.000 1.024 257 T CA 0.015 62.115 62.100 0.001 0.000 1.018 257 T CB 0.330 69.201 68.868 0.004 0.000 1.002 257 T HN 0.412 nan 8.240 nan 0.000 0.532 258 A N 0.971 123.804 122.820 0.021 0.000 1.892 258 A HA -0.024 4.288 4.320 -0.013 0.000 0.218 258 A C 1.973 179.571 177.584 0.023 0.000 1.188 258 A CA 1.878 53.926 52.037 0.019 0.000 0.631 258 A CB -1.374 17.644 19.000 0.030 0.000 0.822 258 A HN 0.924 nan 8.150 nan 0.000 0.447 259 F N 1.083 120.993 119.950 -0.068 0.000 2.095 259 F HA -0.209 4.306 4.527 -0.019 0.000 0.298 259 F C 1.817 177.574 175.800 -0.073 0.000 1.104 259 F CA 2.240 60.189 58.000 -0.085 0.000 1.232 259 F CB -0.254 38.665 39.000 -0.136 0.000 0.987 259 F HN 0.239 nan 8.300 nan 0.000 0.475 260 D N -0.068 120.250 120.400 -0.137 0.000 2.218 260 D HA -0.120 4.512 4.640 -0.013 0.000 0.204 260 D C 2.376 178.554 176.300 -0.204 0.000 0.976 260 D CA 0.958 54.845 54.000 -0.189 0.000 0.853 260 D CB -0.131 40.640 40.800 -0.049 0.000 0.939 260 D HN 0.388 nan 8.370 nan 0.000 0.481 261 R N -0.194 120.214 120.500 -0.152 0.000 2.075 261 R HA 0.010 4.342 4.340 -0.013 0.000 0.226 261 R C 2.379 178.590 176.300 -0.148 0.000 1.114 261 R CA 0.407 56.436 56.100 -0.118 0.000 0.972 261 R CB -0.071 30.191 30.300 -0.063 0.000 0.869 261 R HN 0.039 nan 8.270 nan 0.000 0.437 262 V N 1.419 121.219 119.914 -0.189 0.000 2.307 262 V HA -0.212 3.900 4.120 -0.013 0.000 0.245 262 V C 2.185 178.127 176.094 -0.255 0.000 1.045 262 V CA 1.391 63.580 62.300 -0.184 0.000 1.024 262 V CB -0.457 31.282 31.823 -0.141 0.000 0.651 262 V HN 0.198 nan 8.190 nan 0.000 0.449 263 L N 1.053 122.000 121.223 -0.460 0.000 1.971 263 L HA -0.182 4.150 4.340 -0.013 0.000 0.215 263 L C 2.478 179.217 176.870 -0.218 0.000 1.072 263 L CA 2.627 57.207 54.840 -0.433 0.000 0.758 263 L CB -0.979 40.632 42.059 -0.746 0.000 0.889 263 L HN 0.247 nan 8.230 nan 0.000 0.433 264 A N -1.826 120.879 122.820 -0.192 0.000 1.972 264 A HA -0.184 4.128 4.320 -0.013 0.000 0.219 264 A C 2.358 179.885 177.584 -0.094 0.000 1.169 264 A CA 1.986 53.955 52.037 -0.114 0.000 0.635 264 A CB -0.839 18.101 19.000 -0.100 0.000 0.810 264 A HN 0.571 nan 8.150 nan 0.000 0.446 265 S N -0.423 115.215 115.700 -0.104 0.000 2.355 265 S HA -0.125 4.337 4.470 -0.013 0.000 0.222 265 S C 2.079 176.637 174.600 -0.069 0.000 1.031 265 S CA 1.286 59.438 58.200 -0.081 0.000 0.993 265 S CB -0.282 62.870 63.200 -0.080 0.000 0.859 265 S HN 0.646 nan 8.310 nan 0.000 0.453 266 R N 0.913 121.368 120.500 -0.076 0.000 2.070 266 R HA 0.025 4.357 4.340 -0.013 0.000 0.233 266 R C 2.283 178.561 176.300 -0.037 0.000 1.137 266 R CA 1.197 57.264 56.100 -0.054 0.000 0.945 266 R CB -0.617 29.651 30.300 -0.052 0.000 0.845 266 R HN 0.335 nan 8.270 nan 0.000 0.430 267 L N -0.330 120.869 121.223 -0.039 0.000 2.056 267 L HA -0.061 4.271 4.340 -0.013 0.000 0.207 267 L C 2.608 179.469 176.870 -0.015 0.000 1.078 267 L CA 1.372 56.201 54.840 -0.018 0.000 0.749 267 L CB -0.846 41.209 42.059 -0.007 0.000 0.901 267 L HN 0.397 nan 8.230 nan 0.000 0.433 268 G N -0.297 108.487 108.800 -0.027 0.000 2.422 268 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.218 268 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.218 268 G C 1.795 176.688 174.900 -0.012 0.000 1.146 268 G CA 0.799 45.886 45.100 -0.022 0.000 0.769 268 G HN 0.451 nan 8.290 nan 0.000 0.547 269 A N 0.793 123.603 122.820 -0.017 0.000 1.877 269 A HA -0.041 4.271 4.320 -0.013 0.000 0.216 269 A C 2.355 179.950 177.584 0.019 0.000 1.186 269 A CA 2.173 54.207 52.037 -0.005 0.000 0.620 269 A CB -0.420 18.563 19.000 -0.027 0.000 0.822 269 A HN 0.302 nan 8.150 nan 0.000 0.443 270 R N 0.111 120.616 120.500 0.009 0.000 2.073 270 R HA -0.044 4.288 4.340 -0.013 0.000 0.234 270 R C 2.202 178.509 176.300 0.012 0.000 1.134 270 R CA 1.923 58.030 56.100 0.011 0.000 0.952 270 R CB -0.977 29.323 30.300 0.000 0.000 0.850 270 R HN 0.416 nan 8.270 nan 0.000 0.433 271 A N -0.486 122.338 122.820 0.007 0.000 1.940 271 A HA -0.115 4.197 4.320 -0.013 0.000 0.219 271 A C 2.336 179.933 177.584 0.022 0.000 1.176 271 A CA 1.788 53.828 52.037 0.005 0.000 0.631 271 A CB -0.662 18.337 19.000 -0.002 0.000 0.814 271 A HN 0.201 nan 8.150 nan 0.000 0.446 272 V N -0.075 119.862 119.914 0.038 0.000 2.453 272 V HA -0.221 3.891 4.120 -0.013 0.000 0.247 272 V C 2.376 178.512 176.094 0.070 0.000 1.048 272 V CA 2.078 64.418 62.300 0.066 0.000 1.049 272 V CB -0.680 31.196 31.823 0.089 0.000 0.672 272 V HN 0.631 nan 8.190 nan 0.000 0.457 273 E N -0.058 120.182 120.200 0.067 0.000 2.085 273 E HA -0.210 4.132 4.350 -0.013 0.000 0.194 273 E C 2.243 178.850 176.600 0.011 0.000 0.994 273 E CA 1.293 57.720 56.400 0.045 0.000 0.801 273 E CB -0.159 29.571 29.700 0.051 0.000 0.743 273 E HN 0.503 nan 8.360 nan 0.000 0.453 274 L N 0.650 121.880 121.223 0.011 0.000 2.027 274 L HA -0.191 4.141 4.340 -0.013 0.000 0.206 274 L C 2.559 179.431 176.870 0.003 0.000 1.074 274 L CA 0.816 55.656 54.840 -0.000 0.000 0.745 274 L CB -0.406 41.649 42.059 -0.006 0.000 0.898 274 L HN 0.198 nan 8.230 nan 0.000 0.433 275 L N -0.308 120.924 121.223 0.015 0.000 1.989 275 L HA -0.278 4.054 4.340 -0.013 0.000 0.211 275 L C 2.611 179.486 176.870 0.010 0.000 1.071 275 L CA 1.537 56.390 54.840 0.021 0.000 0.749 275 L CB -0.553 41.531 42.059 0.041 0.000 0.890 275 L HN 0.292 nan 8.230 nan 0.000 0.431 276 L N -0.279 120.947 121.223 0.005 0.000 1.971 276 L HA -0.269 4.063 4.340 -0.013 0.000 0.215 276 L C 2.298 179.150 176.870 -0.030 0.000 1.072 276 L CA 1.770 56.598 54.840 -0.019 0.000 0.758 276 L CB -0.793 41.233 42.059 -0.055 0.000 0.889 276 L HN 0.380 nan 8.230 nan 0.000 0.433 277 E N 0.580 120.761 120.200 -0.032 0.000 2.482 277 E HA -0.090 4.252 4.350 -0.013 0.000 0.200 277 E C 1.437 178.025 176.600 -0.020 0.000 1.147 277 E CA 0.508 56.891 56.400 -0.029 0.000 0.912 277 E CB -0.291 29.392 29.700 -0.027 0.000 0.938 277 E HN 0.537 nan 8.360 nan 0.000 0.519 278 G N 1.297 110.087 108.800 -0.016 0.000 2.228 278 G HA2 -0.331 3.621 3.960 -0.013 0.000 0.270 278 G HA3 -0.331 3.621 3.960 -0.013 0.000 0.270 278 G C 0.135 175.030 174.900 -0.009 0.000 0.976 278 G CA 0.624 45.715 45.100 -0.014 0.000 0.636 278 G HN 0.266 nan 8.290 nan 0.000 0.542 279 K N 1.291 121.687 120.400 -0.007 0.000 2.451 279 K HA 0.475 4.787 4.320 -0.013 0.000 0.280 279 K C 0.665 177.266 176.600 0.002 0.000 1.020 279 K CA 0.814 57.098 56.287 -0.005 0.000 1.008 279 K CB 1.076 33.571 32.500 -0.009 0.000 0.917 279 K HN 0.594 nan 8.250 nan 0.000 0.478 280 G N -0.981 107.823 108.800 0.006 0.000 2.694 280 G HA2 0.485 4.437 3.960 -0.013 0.000 0.290 280 G HA3 0.485 4.437 3.960 -0.013 0.000 0.290 280 G C 0.274 175.184 174.900 0.017 0.000 1.386 280 G CA -0.178 44.933 45.100 0.019 0.000 0.872 280 G HN 0.611 nan 8.290 nan 0.000 0.475 281 G N -0.423 108.390 108.800 0.022 0.000 2.179 281 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.257 281 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.257 281 G C 0.506 175.403 174.900 -0.005 0.000 1.010 281 G CA 0.662 45.772 45.100 0.017 0.000 0.736 281 G HN 0.649 nan 8.290 nan 0.000 0.513 282 R N -0.568 119.917 120.500 -0.024 0.000 2.674 282 R HA 0.779 5.111 4.340 -0.013 0.000 0.266 282 R C 0.530 176.769 176.300 -0.102 0.000 1.016 282 R CA -0.104 55.975 56.100 -0.035 0.000 1.062 282 R CB 0.895 31.178 30.300 -0.029 0.000 1.142 282 R HN 0.847 nan 8.270 nan 0.000 0.517 283 C N -1.064 118.181 119.300 -0.090 0.000 2.626 283 C HA 0.784 5.236 4.460 -0.013 0.000 0.310 283 C C 0.413 175.385 174.990 -0.030 0.000 1.191 283 C CA -0.958 57.959 59.018 -0.168 0.000 1.517 283 C CB 0.856 28.419 27.740 -0.295 0.000 2.102 283 C HN 0.661 nan 8.230 nan 0.000 0.479 284 V N 1.659 121.567 119.914 -0.009 0.000 3.096 284 V HA 1.080 5.192 4.120 -0.013 0.000 0.319 284 V C 0.375 176.525 176.094 0.092 0.000 1.082 284 V CA 0.600 62.912 62.300 0.020 0.000 1.022 284 V CB 0.933 32.759 31.823 0.005 0.000 1.103 284 V HN 1.898 nan 8.190 nan 0.000 0.455 285 G N 0.342 109.185 108.800 0.072 0.000 2.489 285 G HA2 0.567 4.519 3.960 -0.013 0.000 0.305 285 G HA3 0.567 4.519 3.960 -0.013 0.000 0.305 285 G C -1.954 173.002 174.900 0.093 0.000 1.311 285 G CA -0.421 44.746 45.100 0.112 0.000 0.813 285 G HN 1.080 nan 8.290 nan 0.000 0.480 286 I N 0.377 121.021 120.570 0.124 0.000 2.478 286 I HA 0.549 4.711 4.170 -0.013 0.000 0.287 286 I C -1.019 175.170 176.117 0.119 0.000 1.042 286 I CA -0.601 60.784 61.300 0.142 0.000 1.067 286 I CB 1.728 39.859 38.000 0.219 0.000 1.233 286 I HN 0.521 nan 8.210 nan 0.000 0.431 287 Q N 5.484 125.346 119.800 0.105 0.000 2.347 287 Q HA 0.416 4.748 4.340 -0.013 0.000 0.271 287 Q C -0.398 175.651 176.000 0.083 0.000 1.064 287 Q CA -0.833 55.018 55.803 0.080 0.000 0.800 287 Q CB 1.957 30.753 28.738 0.096 0.000 1.304 287 Q HN 0.743 nan 8.270 nan 0.000 0.438 288 N N 2.043 120.786 118.700 0.071 0.000 2.721 288 N HA -0.279 4.453 4.740 -0.013 0.000 0.249 288 N C -0.488 175.084 175.510 0.104 0.000 1.072 288 N CA 0.625 53.723 53.050 0.080 0.000 0.710 288 N CB -0.836 37.688 38.487 0.061 0.000 0.993 288 N HN 0.851 nan 8.380 nan 0.000 0.547 289 N N -0.876 117.912 118.700 0.147 0.000 2.741 289 N HA -0.223 4.508 4.740 -0.013 0.000 0.250 289 N C -1.292 174.293 175.510 0.125 0.000 1.115 289 N CA 1.728 54.879 53.050 0.168 0.000 0.724 289 N CB -0.571 38.007 38.487 0.153 0.000 1.090 289 N HN 0.721 nan 8.380 nan 0.000 0.558 290 Q N -0.360 119.503 119.800 0.106 0.000 2.389 290 Q HA 0.544 4.876 4.340 -0.013 0.000 0.277 290 Q C -0.445 175.596 176.000 0.067 0.000 1.082 290 Q CA -0.722 55.125 55.803 0.075 0.000 0.810 290 Q CB 1.656 30.426 28.738 0.054 0.000 1.374 290 Q HN 0.174 nan 8.270 nan 0.000 0.422 291 L N 2.733 123.984 121.223 0.047 0.000 2.361 291 L HA 0.424 4.756 4.340 -0.013 0.000 0.278 291 L C -0.107 176.761 176.870 -0.003 0.000 1.113 291 L CA -0.405 54.452 54.840 0.028 0.000 0.849 291 L CB 0.130 42.200 42.059 0.019 0.000 1.155 291 L HN 0.482 nan 8.230 nan 0.000 0.452 292 V N 0.824 120.722 119.914 -0.028 0.000 3.141 292 V HA 0.860 4.972 4.120 -0.013 0.000 0.312 292 V C -1.285 174.698 176.094 -0.184 0.000 1.157 292 V CA -0.836 61.391 62.300 -0.122 0.000 1.041 292 V CB 2.449 34.197 31.823 -0.124 0.000 1.071 292 V HN 0.848 nan 8.190 nan 0.000 0.441 293 D N -0.847 119.345 120.400 -0.348 0.000 2.837 293 D HA 0.625 5.257 4.640 -0.013 0.000 0.220 293 D C -1.074 174.925 176.300 -0.503 0.000 1.236 293 D CA -0.538 53.283 54.000 -0.298 0.000 0.838 293 D CB 1.616 42.338 40.800 -0.130 0.000 1.647 293 D HN 0.768 nan 8.370 nan 0.000 0.486 294 H N 0.239 119.317 119.070 0.013 0.000 2.855 294 H HA 0.416 4.964 4.556 -0.014 0.000 0.363 294 H C -1.139 174.192 175.328 0.005 0.000 1.185 294 H CA -0.797 55.260 56.048 0.016 0.000 1.174 294 H CB 1.741 31.522 29.762 0.032 0.000 1.857 294 H HN 0.635 nan 8.280 nan 0.000 0.565 295 D N 0.082 120.580 120.400 0.164 0.000 2.350 295 D HA 0.124 4.756 4.640 -0.013 0.000 0.249 295 D C 1.240 177.593 176.300 0.087 0.000 1.119 295 D CA -0.224 53.826 54.000 0.084 0.000 0.886 295 D CB 0.764 41.603 40.800 0.066 0.000 1.195 295 D HN 0.382 nan 8.370 nan 0.000 0.437 296 I N 3.180 123.781 120.570 0.052 0.000 2.226 296 I HA -0.252 3.910 4.170 -0.013 0.000 0.245 296 I C 2.322 178.492 176.117 0.089 0.000 1.100 296 I CA 1.099 62.437 61.300 0.064 0.000 1.374 296 I CB -0.325 37.687 38.000 0.021 0.000 1.057 296 I HN 0.565 nan 8.210 nan 0.000 0.413 297 A N 1.497 124.356 122.820 0.065 0.000 1.892 297 A HA -0.269 4.043 4.320 -0.013 0.000 0.218 297 A C 2.244 179.856 177.584 0.047 0.000 1.188 297 A CA 2.242 54.312 52.037 0.055 0.000 0.631 297 A CB -0.796 18.228 19.000 0.040 0.000 0.822 297 A HN 0.675 nan 8.150 nan 0.000 0.447 298 E N -0.605 119.621 120.200 0.043 0.000 2.358 298 E HA 0.199 4.541 4.350 -0.013 0.000 0.195 298 E C 1.789 178.390 176.600 0.001 0.000 1.010 298 E CA 0.744 57.157 56.400 0.022 0.000 0.856 298 E CB -0.225 29.487 29.700 0.021 0.000 0.795 298 E HN 0.489 nan 8.360 nan 0.000 0.504 299 A N 1.592 124.427 122.820 0.026 0.000 1.935 299 A HA 0.098 4.410 4.320 -0.013 0.000 0.214 299 A C 2.176 179.787 177.584 0.046 0.000 1.178 299 A CA 0.325 52.367 52.037 0.008 0.000 0.640 299 A CB -0.451 18.591 19.000 0.070 0.000 0.825 299 A HN 0.246 nan 8.150 nan 0.000 0.447 300 L N -0.455 120.817 121.223 0.083 0.000 2.201 300 L HA -0.016 4.316 4.340 -0.013 0.000 0.212 300 L C 1.820 178.712 176.870 0.038 0.000 1.105 300 L CA 0.339 55.225 54.840 0.078 0.000 0.775 300 L CB -0.399 41.724 42.059 0.106 0.000 0.913 300 L HN 0.467 nan 8.230 nan 0.000 0.440 304 K N -0.061 120.327 120.400 -0.019 0.000 2.281 304 K HA 0.424 4.736 4.320 -0.013 0.000 0.242 304 K C -0.990 175.609 176.600 -0.001 0.000 0.971 304 K CA -0.662 55.623 56.287 -0.004 0.000 0.834 304 K CB 1.300 33.791 32.500 -0.016 0.000 1.181 304 K HN 0.544 nan 8.250 nan 0.000 0.435 305 H N 1.315 120.357 119.070 -0.047 0.000 2.562 305 H HA 0.375 4.923 4.556 -0.013 0.000 0.314 305 H C -0.393 174.909 175.328 -0.042 0.000 1.079 305 H CA 0.265 56.281 56.048 -0.053 0.000 1.349 305 H CB 0.741 30.470 29.762 -0.054 0.000 1.432 305 H HN 0.809 nan 8.280 nan 0.000 0.479 306 T N 2.950 117.047 114.554 -0.761 0.000 2.901 306 T HA 0.515 4.857 4.350 -0.013 0.000 0.293 306 T C -0.073 174.289 174.700 -0.563 0.000 1.084 306 T CA -0.950 60.863 62.100 -0.479 0.000 1.008 306 T CB 1.805 70.531 68.868 -0.236 0.000 1.170 306 T HN 0.513 nan 8.240 nan 0.000 0.509 307 I N -1.617 118.815 120.570 -0.230 0.000 2.750 307 I HA 0.672 4.834 4.170 -0.013 0.000 0.308 307 I C -0.486 175.610 176.117 -0.034 0.000 1.016 307 I CA -0.908 60.345 61.300 -0.077 0.000 1.098 307 I CB 1.233 39.255 38.000 0.036 0.000 1.279 307 I HN 0.540 nan 8.210 nan 0.000 0.454 308 D N 3.272 123.682 120.400 0.017 0.000 2.383 308 D HA 0.055 4.687 4.640 -0.013 0.000 0.245 308 D C 0.794 177.118 176.300 0.040 0.000 1.263 308 D CA 0.147 54.157 54.000 0.015 0.000 0.936 308 D CB 0.867 41.676 40.800 0.017 0.000 1.053 308 D HN 0.538 nan 8.370 nan 0.000 0.507 309 Q N 2.886 122.712 119.800 0.044 0.000 2.181 309 Q HA -0.182 4.150 4.340 -0.013 0.000 0.205 309 Q C 1.672 177.731 176.000 0.099 0.000 0.980 309 Q CA 0.717 56.579 55.803 0.099 0.000 0.862 309 Q CB 0.052 28.836 28.738 0.077 0.000 0.905 309 Q HN 0.462 nan 8.270 nan 0.000 0.429 310 R N 0.691 121.215 120.500 0.040 0.000 2.120 310 R HA -0.006 4.326 4.340 -0.013 0.000 0.234 310 R C 2.022 178.317 176.300 -0.008 0.000 1.123 310 R CA 0.993 57.099 56.100 0.010 0.000 0.975 310 R CB -0.290 30.006 30.300 -0.006 0.000 0.866 310 R HN 0.324 nan 8.270 nan 0.000 0.446 311 M N -1.212 118.383 119.600 -0.007 0.000 2.175 311 M HA -0.204 4.268 4.480 -0.013 0.000 0.264 311 M C 1.996 178.300 176.300 0.006 0.000 1.063 311 M CA 1.545 56.814 55.300 -0.053 0.000 1.119 311 M CB -0.379 32.147 32.600 -0.123 0.000 1.377 311 M HN 0.134 nan 8.290 nan 0.000 0.415 312 Y N 0.425 120.694 120.300 -0.053 0.000 2.224 312 Y HA -0.232 4.309 4.550 -0.015 0.000 0.289 312 Y C 2.262 178.148 175.900 -0.024 0.000 1.146 312 Y CA 1.415 59.498 58.100 -0.028 0.000 1.182 312 Y CB -0.061 38.398 38.460 -0.002 0.000 0.983 312 Y HN 0.203 nan 8.280 nan 0.000 0.524 313 A N 0.376 123.115 122.820 -0.135 0.000 1.858 313 A HA -0.223 4.089 4.320 -0.013 0.000 0.216 313 A C 2.093 179.569 177.584 -0.179 0.000 1.190 313 A CA 1.671 53.592 52.037 -0.195 0.000 0.617 313 A CB -1.272 17.683 19.000 -0.073 0.000 0.827 313 A HN 0.555 nan 8.150 nan 0.000 0.443 314 L N 0.984 122.136 121.223 -0.118 0.000 2.081 314 L HA -0.201 4.131 4.340 -0.013 0.000 0.212 314 L C 2.701 179.502 176.870 -0.114 0.000 1.080 314 L CA 2.820 57.600 54.840 -0.100 0.000 0.754 314 L CB -0.803 41.204 42.059 -0.086 0.000 0.893 314 L HN 0.549 nan 8.230 nan 0.000 0.433 315 S N -0.681 114.935 115.700 -0.140 0.000 2.359 315 S HA -0.281 4.181 4.470 -0.013 0.000 0.224 315 S C 2.019 176.535 174.600 -0.141 0.000 1.035 315 S CA 1.619 59.744 58.200 -0.126 0.000 1.018 315 S CB -0.599 62.538 63.200 -0.104 0.000 0.876 315 S HN 0.623 nan 8.310 nan 0.000 0.448 316 K N 0.919 121.190 120.400 -0.214 0.000 2.097 316 K HA -0.055 4.257 4.320 -0.013 0.000 0.205 316 K C 2.267 178.805 176.600 -0.103 0.000 1.050 316 K CA 1.616 57.803 56.287 -0.168 0.000 0.938 316 K CB -0.251 32.120 32.500 -0.215 0.000 0.718 316 K HN 0.611 nan 8.250 nan 0.000 0.442 317 E N 0.818 120.960 120.200 -0.096 0.000 2.274 317 E HA -0.061 4.281 4.350 -0.013 0.000 0.194 317 E C 1.646 178.214 176.600 -0.054 0.000 0.996 317 E CA 0.551 56.912 56.400 -0.066 0.000 0.840 317 E CB 0.060 29.724 29.700 -0.060 0.000 0.772 317 E HN 0.223 nan 8.360 nan 0.000 0.491 318 L N 0.726 121.914 121.223 -0.059 0.000 2.558 318 L HA 0.092 4.424 4.340 -0.013 0.000 0.225 318 L C 0.368 177.215 176.870 -0.038 0.000 1.128 318 L CA -0.145 54.668 54.840 -0.046 0.000 0.868 318 L CB 0.113 42.144 42.059 -0.047 0.000 1.006 318 L HN -0.073 nan 8.230 nan 0.000 0.454 319 S N 0.774 116.450 115.700 -0.041 0.000 2.523 319 S HA 0.291 4.753 4.470 -0.013 0.000 0.275 319 S C 0.192 174.776 174.600 -0.027 0.000 1.281 319 S CA -0.546 57.636 58.200 -0.031 0.000 1.050 319 S CB 1.952 65.136 63.200 -0.027 0.000 0.937 319 S HN 0.124 nan 8.310 nan 0.000 0.492 320 I N 0.000 120.553 120.570 -0.028 0.000 2.984 320 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 320 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 320 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 320 I HN 0.000 nan 8.210 nan 0.000 0.494