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 1i0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKEKLIAP VAEEEATVPN NKITVVGVGQ VGMACAISIL GKSLADELAL DATA SEQUENCE VDVLEDKLKG EMMDLQHGSL FLQTPKIVAD KDYSVTANSK IVVVTAGVRQ DATA SEQUENCE QEGESRLNLV QRNVNVFKFI IPQIVKYSPD CIIIVVSNPV DILTYVTWKL DATA SEQUENCE SGLPKHRVIG SGCNLDSARF RYLMAEKLGI HPSSCHGWIL GEHGDSSVAV DATA SEQUENCE WSGVNVAGVS LQELNPEMGT DNDSENWKEV HKMVVESAYE VIKLKGYTNW DATA SEQUENCE AIGLSVADLI ESMLKNLSRI HPVSTMVKGM YGIENEVFLS LPCILNARGL DATA SEQUENCE TSVINQKLKD DEVAQLKKSA DTLWDIQKDL KD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N 0.298 114.851 114.554 -0.003 0.000 1.117 2 T HA -0.128 4.221 4.350 -0.002 0.000 0.715 2 T C 0.957 175.655 174.700 -0.003 0.000 0.976 2 T CA 0.481 62.580 62.100 -0.003 0.000 3.779 2 T CB -1.398 67.468 68.868 -0.003 0.000 2.152 2 T HN 0.955 nan 8.240 nan 0.000 0.403 3 L N 3.204 124.425 121.223 -0.004 0.000 1.987 3 L HA -0.237 4.102 4.340 -0.002 0.000 0.230 3 L C 2.685 179.552 176.870 -0.004 0.000 1.089 3 L CA 2.570 57.407 54.840 -0.004 0.000 0.802 3 L CB -0.630 41.426 42.059 -0.005 0.000 0.905 3 L HN 0.653 nan 8.230 nan 0.000 0.441 4 K N -0.507 119.890 120.400 -0.004 0.000 2.034 4 K HA -0.253 4.066 4.320 -0.002 0.000 0.214 4 K C 2.167 178.764 176.600 -0.004 0.000 1.051 4 K CA 1.985 58.270 56.287 -0.004 0.000 0.931 4 K CB -0.237 32.260 32.500 -0.004 0.000 0.715 4 K HN 0.367 nan 8.250 nan 0.000 0.446 5 E N 0.109 120.307 120.200 -0.003 0.000 2.086 5 E HA -0.295 4.054 4.350 -0.002 0.000 0.200 5 E C 2.034 178.632 176.600 -0.003 0.000 1.012 5 E CA 1.714 58.112 56.400 -0.003 0.000 0.812 5 E CB -0.017 29.681 29.700 -0.002 0.000 0.743 5 E HN 0.204 nan 8.360 nan 0.000 0.453 6 K N 0.146 120.544 120.400 -0.003 0.000 2.137 6 K HA -0.095 4.224 4.320 -0.002 0.000 0.202 6 K C 2.053 178.651 176.600 -0.003 0.000 1.052 6 K CA 0.437 56.722 56.287 -0.003 0.000 0.961 6 K CB 0.064 32.562 32.500 -0.003 0.000 0.741 6 K HN -0.001 nan 8.250 nan 0.000 0.452 7 L N 0.722 121.943 121.223 -0.004 0.000 2.168 7 L HA 0.223 4.562 4.340 -0.002 0.000 0.203 7 L C -0.037 176.831 176.870 -0.004 0.000 1.078 7 L CA 0.905 55.743 54.840 -0.004 0.000 0.780 7 L CB 0.292 42.349 42.059 -0.005 0.000 0.939 7 L HN 0.039 nan 8.230 nan 0.000 0.451 8 I N 1.230 121.797 120.570 -0.004 0.000 2.330 8 I HA 0.397 4.566 4.170 -0.002 0.000 0.289 8 I C 0.072 176.187 176.117 -0.003 0.000 1.001 8 I CA -0.734 60.564 61.300 -0.004 0.000 1.193 8 I CB 0.396 38.393 38.000 -0.004 0.000 1.345 8 I HN 0.076 nan 8.210 nan 0.000 0.461 9 A N 8.719 131.537 122.820 -0.003 0.000 2.276 9 A HA 0.749 5.067 4.320 -0.002 0.000 0.300 9 A C -2.137 175.446 177.584 -0.002 0.000 1.235 9 A CA -1.044 50.992 52.037 -0.002 0.000 0.867 9 A CB -0.201 18.798 19.000 -0.002 0.000 1.137 9 A HN 0.533 nan 8.150 nan 0.000 0.527 10 P HA 0.318 nan 4.420 nan 0.000 0.271 10 P C 0.447 177.747 177.300 -0.001 0.000 1.216 10 P CA -0.255 62.844 63.100 -0.001 0.000 0.776 10 P CB 1.102 32.801 31.700 -0.001 0.000 0.881 11 V N 0.674 120.588 119.914 -0.001 0.000 3.151 11 V HA 0.261 4.380 4.120 -0.002 0.000 0.241 11 V C 0.855 176.949 176.094 0.000 0.000 1.173 11 V CA 1.032 63.332 62.300 -0.000 0.000 1.154 11 V CB -0.080 31.743 31.823 -0.000 0.000 0.898 11 V HN 0.680 nan 8.190 nan 0.000 0.473 12 A N 0.219 123.039 122.820 0.000 0.000 2.320 12 A HA 0.688 5.006 4.320 -0.002 0.000 0.334 12 A C -0.564 177.020 177.584 0.000 0.000 1.147 12 A CA -0.538 51.499 52.037 0.001 0.000 0.820 12 A CB 0.558 19.558 19.000 0.001 0.000 1.218 12 A HN 0.367 nan 8.150 nan 0.000 0.482 13 E N 1.772 121.973 120.200 0.001 0.000 2.558 13 E HA 0.155 4.503 4.350 -0.002 0.000 0.255 13 E C 0.635 177.236 176.600 0.001 0.000 0.968 13 E CA 0.539 56.940 56.400 0.001 0.000 0.939 13 E CB 0.023 29.724 29.700 0.001 0.000 0.921 13 E HN 0.628 nan 8.360 nan 0.000 0.477 14 E N 2.790 122.990 120.200 0.000 0.000 2.504 14 E HA -0.399 3.950 4.350 -0.002 0.000 0.252 14 E C 0.489 177.089 176.600 0.000 0.000 1.018 14 E CA 2.094 58.494 56.400 -0.000 0.000 1.151 14 E CB -0.498 29.201 29.700 -0.000 0.000 1.081 14 E HN 0.738 nan 8.360 nan 0.000 0.509 15 E N -0.264 119.936 120.200 0.001 0.000 9.167 15 E HA -0.304 4.045 4.350 -0.002 0.000 0.348 15 E C -0.558 176.043 176.600 0.002 0.000 1.429 15 E CA 0.543 56.944 56.400 0.001 0.000 2.484 15 E CB -0.262 29.439 29.700 0.002 0.000 1.087 15 E HN 0.477 nan 8.360 nan 0.000 0.407 16 A N 0.717 123.539 122.820 0.003 0.000 2.401 16 A HA 0.325 4.644 4.320 -0.002 0.000 0.259 16 A C 1.142 178.728 177.584 0.003 0.000 1.103 16 A CA 0.599 52.638 52.037 0.003 0.000 0.789 16 A CB 0.657 19.660 19.000 0.005 0.000 1.035 16 A HN 0.655 nan 8.150 nan 0.000 0.491 17 T N -0.164 114.392 114.554 0.003 0.000 2.967 17 T HA 0.289 4.637 4.350 -0.002 0.000 0.238 17 T C 0.673 175.376 174.700 0.005 0.000 1.024 17 T CA 0.601 62.703 62.100 0.003 0.000 1.234 17 T CB -0.900 67.969 68.868 0.001 0.000 0.931 17 T HN 1.996 nan 8.240 nan 0.000 0.417 18 V N 2.873 122.790 119.914 0.005 0.000 3.478 18 V HA -0.040 4.078 4.120 -0.002 0.000 0.490 18 V C -2.699 173.400 176.094 0.008 0.000 0.682 18 V CA -0.751 61.554 62.300 0.008 0.000 2.029 18 V CB -0.778 31.051 31.823 0.011 0.000 2.466 18 V HN 0.712 nan 8.190 nan 0.000 0.504 19 P HA 0.192 nan 4.420 nan 0.000 0.271 19 P C 0.710 178.016 177.300 0.011 0.000 1.216 19 P CA 0.291 63.396 63.100 0.008 0.000 0.771 19 P CB 0.570 32.274 31.700 0.006 0.000 0.864 20 N N 2.855 121.562 118.700 0.012 0.000 2.124 20 N HA -0.093 4.646 4.740 -0.002 0.000 0.189 20 N C -0.034 175.486 175.510 0.016 0.000 1.050 20 N CA 0.495 53.553 53.050 0.014 0.000 0.848 20 N CB -0.034 38.462 38.487 0.014 0.000 1.027 20 N HN 0.482 nan 8.380 nan 0.000 0.435 21 N N 0.716 119.425 118.700 0.015 0.000 3.105 21 N HA 0.121 4.860 4.740 -0.002 0.000 0.256 21 N C -1.099 174.419 175.510 0.013 0.000 1.174 21 N CA -0.449 52.611 53.050 0.016 0.000 1.030 21 N CB 1.240 39.738 38.487 0.018 0.000 1.305 21 N HN 0.141 nan 8.380 nan 0.000 0.509 22 K N 2.481 122.889 120.400 0.013 0.000 2.234 22 K HA 0.366 4.685 4.320 -0.002 0.000 0.282 22 K C -0.940 175.666 176.600 0.010 0.000 1.039 22 K CA -0.484 55.808 56.287 0.009 0.000 0.928 22 K CB 0.746 33.252 32.500 0.009 0.000 1.039 22 K HN 0.422 nan 8.250 nan 0.000 0.470 23 I N 2.776 123.350 120.570 0.006 0.000 2.530 23 I HA 0.221 4.390 4.170 -0.002 0.000 0.297 23 I C -0.322 175.795 176.117 -0.000 0.000 1.011 23 I CA -0.830 60.474 61.300 0.007 0.000 1.107 23 I CB 2.397 40.402 38.000 0.008 0.000 1.285 23 I HN 0.572 nan 8.210 nan 0.000 0.436 24 T N 4.888 119.444 114.554 0.002 0.000 2.823 24 T HA 0.522 4.870 4.350 -0.002 0.000 0.279 24 T C -0.484 174.211 174.700 -0.008 0.000 0.998 24 T CA -0.442 61.653 62.100 -0.007 0.000 0.994 24 T CB 1.852 70.723 68.868 0.004 0.000 0.960 24 T HN 0.178 nan 8.240 nan 0.000 0.448 25 V N 3.912 123.813 119.914 -0.022 0.000 2.409 25 V HA 0.429 4.547 4.120 -0.002 0.000 0.291 25 V C -0.249 175.825 176.094 -0.034 0.000 1.020 25 V CA -0.748 61.539 62.300 -0.020 0.000 0.848 25 V CB 1.813 33.623 31.823 -0.021 0.000 0.990 25 V HN 0.699 nan 8.190 nan 0.000 0.430 26 V N 3.774 123.675 119.914 -0.022 0.000 2.394 26 V HA 0.881 5.000 4.120 -0.002 0.000 0.282 26 V C 0.584 176.664 176.094 -0.025 0.000 1.031 26 V CA 0.195 62.480 62.300 -0.026 0.000 0.881 26 V CB 0.893 32.726 31.823 0.016 0.000 0.982 26 V HN 1.290 nan 8.190 nan 0.000 0.451 27 G N 3.549 112.327 108.800 -0.037 0.000 3.421 27 G HA2 0.022 3.981 3.960 -0.002 0.000 0.686 27 G HA3 0.022 3.981 3.960 -0.002 0.000 0.686 27 G C -0.456 174.415 174.900 -0.049 0.000 1.056 27 G CA -0.351 44.730 45.100 -0.032 0.000 0.891 27 G HN 1.775 nan 8.290 nan 0.000 0.514 28 V N 1.670 121.549 119.914 -0.057 0.000 2.933 28 V HA 0.749 4.868 4.120 -0.002 0.000 0.374 28 V C 1.236 177.280 176.094 -0.082 0.000 1.321 28 V CA 0.837 63.099 62.300 -0.064 0.000 1.290 28 V CB 0.045 31.832 31.823 -0.060 0.000 1.346 28 V HN 1.598 nan 8.190 nan 0.000 0.560 29 G N 0.186 108.927 108.800 -0.099 0.000 2.531 29 G HA2 0.284 4.243 3.960 -0.002 0.000 0.253 29 G HA3 0.284 4.243 3.960 -0.002 0.000 0.253 29 G C 0.592 175.367 174.900 -0.208 0.000 1.439 29 G CA -0.045 44.968 45.100 -0.146 0.000 1.056 29 G HN 0.254 nan 8.290 nan 0.000 0.555 30 Q N -1.115 118.486 119.800 -0.332 0.000 2.061 30 Q HA -0.124 4.214 4.340 -0.002 0.000 0.204 30 Q C 2.868 178.662 176.000 -0.344 0.000 0.984 30 Q CA 1.272 56.796 55.803 -0.464 0.000 0.846 30 Q CB -0.988 27.233 28.738 -0.862 0.000 0.902 30 Q HN 0.272 nan 8.270 nan 0.000 0.421 31 V N 0.434 120.204 119.914 -0.239 0.000 2.323 31 V HA -0.122 3.997 4.120 -0.002 0.000 0.244 31 V C 2.365 178.391 176.094 -0.114 0.000 1.041 31 V CA 1.788 63.991 62.300 -0.162 0.000 1.025 31 V CB -1.203 30.562 31.823 -0.098 0.000 0.656 31 V HN 0.447 nan 8.190 nan 0.000 0.451 32 G N -0.203 108.540 108.800 -0.096 0.000 2.446 32 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.217 32 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.217 32 G C 1.513 176.382 174.900 -0.052 0.000 1.168 32 G CA 1.132 46.195 45.100 -0.062 0.000 0.771 32 G HN 0.316 nan 8.290 nan 0.000 0.551 33 M N 1.068 120.626 119.600 -0.071 0.000 2.254 33 M HA 0.174 4.652 4.480 -0.002 0.000 0.265 33 M C 2.956 179.265 176.300 0.015 0.000 1.066 33 M CA 0.878 56.161 55.300 -0.028 0.000 1.123 33 M CB -1.251 31.332 32.600 -0.029 0.000 1.388 33 M HN 0.314 nan 8.290 nan 0.000 0.425 34 A N -0.401 122.394 122.820 -0.040 0.000 1.902 34 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 34 A C 2.539 180.171 177.584 0.080 0.000 1.181 34 A CA 1.773 53.837 52.037 0.046 0.000 0.623 34 A CB -1.215 17.696 19.000 -0.147 0.000 0.818 34 A HN 0.547 nan 8.150 nan 0.000 0.443 35 C N -1.027 118.285 119.300 0.021 0.000 2.432 35 C HA 0.057 4.515 4.460 -0.002 0.000 0.277 35 C C 3.328 178.340 174.990 0.036 0.000 1.249 35 C CA 0.741 59.775 59.018 0.027 0.000 1.725 35 C CB -1.386 26.357 27.740 0.004 0.000 2.028 35 C HN 0.706 nan 8.230 nan 0.000 0.477 36 A N 0.202 123.037 122.820 0.026 0.000 1.883 36 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 36 A C 2.005 179.619 177.584 0.049 0.000 1.186 36 A CA 2.026 54.079 52.037 0.027 0.000 0.624 36 A CB -0.661 18.347 19.000 0.013 0.000 0.822 36 A HN 0.472 nan 8.150 nan 0.000 0.444 37 I N -0.199 120.417 120.570 0.077 0.000 2.315 37 I HA -0.132 4.037 4.170 -0.002 0.000 0.248 37 I C 2.464 178.630 176.117 0.082 0.000 1.117 37 I CA 1.749 63.103 61.300 0.090 0.000 1.404 37 I CB -0.242 37.839 38.000 0.135 0.000 1.071 37 I HN 0.224 nan 8.210 nan 0.000 0.419 38 S N 0.158 115.913 115.700 0.091 0.000 2.383 38 S HA -0.050 4.419 4.470 -0.002 0.000 0.227 38 S C 2.047 176.679 174.600 0.054 0.000 1.026 38 S CA 1.344 59.590 58.200 0.076 0.000 0.981 38 S CB -0.330 62.922 63.200 0.086 0.000 0.818 38 S HN 0.417 nan 8.310 nan 0.000 0.472 39 I N 1.369 121.967 120.570 0.046 0.000 2.179 39 I HA -0.179 3.990 4.170 -0.002 0.000 0.242 39 I C 2.016 178.154 176.117 0.035 0.000 1.088 39 I CA 1.098 62.419 61.300 0.035 0.000 1.357 39 I CB -0.275 37.741 38.000 0.026 0.000 1.051 39 I HN 0.229 nan 8.210 nan 0.000 0.409 40 L N 0.091 121.337 121.223 0.039 0.000 2.046 40 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 40 L C 2.650 179.547 176.870 0.045 0.000 1.077 40 L CA 1.547 56.411 54.840 0.041 0.000 0.747 40 L CB -1.220 40.866 42.059 0.045 0.000 0.896 40 L HN 0.337 nan 8.230 nan 0.000 0.432 41 G N 0.112 108.940 108.800 0.047 0.000 2.442 41 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 41 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 41 G C 1.538 176.461 174.900 0.039 0.000 1.141 41 G CA 0.582 45.707 45.100 0.043 0.000 0.763 41 G HN 0.351 nan 8.290 nan 0.000 0.554 42 K N 0.356 120.778 120.400 0.038 0.000 2.410 42 K HA 0.268 4.587 4.320 -0.002 0.000 0.200 42 K C 0.786 177.406 176.600 0.033 0.000 1.023 42 K CA 0.329 56.637 56.287 0.035 0.000 1.149 42 K CB 0.466 32.987 32.500 0.036 0.000 0.859 42 K HN 0.114 nan 8.250 nan 0.000 0.514 43 S N 0.919 116.639 115.700 0.033 0.000 3.614 43 S HA -0.152 4.316 4.470 -0.002 0.000 0.360 43 S C 0.697 175.313 174.600 0.026 0.000 1.023 43 S CA 0.320 58.538 58.200 0.030 0.000 1.114 43 S CB -1.678 61.540 63.200 0.029 0.000 0.907 43 S HN 0.377 nan 8.310 nan 0.000 0.470 44 L N -0.956 120.282 121.223 0.026 0.000 2.446 44 L HA 0.302 4.641 4.340 -0.002 0.000 0.219 44 L C 1.126 178.008 176.870 0.020 0.000 1.116 44 L CA 0.936 55.791 54.840 0.024 0.000 0.844 44 L CB -0.058 42.016 42.059 0.024 0.000 0.970 44 L HN 0.582 nan 8.230 nan 0.000 0.457 45 A N -0.149 122.682 122.820 0.018 0.000 2.365 45 A HA 0.405 4.723 4.320 -0.002 0.000 0.318 45 A C -0.063 177.528 177.584 0.012 0.000 1.091 45 A CA -0.550 51.496 52.037 0.014 0.000 0.763 45 A CB 0.896 19.902 19.000 0.011 0.000 1.248 45 A HN 0.199 nan 8.150 nan 0.000 0.442 46 D N 0.856 121.263 120.400 0.010 0.000 2.348 46 D HA 0.035 4.674 4.640 -0.002 0.000 0.211 46 D C 0.324 176.626 176.300 0.003 0.000 0.998 46 D CA 0.631 54.636 54.000 0.008 0.000 0.873 46 D CB 0.420 41.225 40.800 0.008 0.000 0.925 46 D HN 0.620 nan 8.370 nan 0.000 0.524 47 E N -0.403 119.799 120.200 0.002 0.000 2.311 47 E HA 0.398 4.746 4.350 -0.002 0.000 0.281 47 E C -2.063 174.534 176.600 -0.006 0.000 0.905 47 E CA -0.908 55.490 56.400 -0.004 0.000 0.778 47 E CB 1.577 31.274 29.700 -0.006 0.000 1.240 47 E HN 0.023 nan 8.360 nan 0.000 0.410 48 L N 3.893 125.109 121.223 -0.011 0.000 2.325 48 L HA 0.790 5.129 4.340 -0.002 0.000 0.281 48 L C -1.298 175.555 176.870 -0.029 0.000 1.004 48 L CA -0.278 54.553 54.840 -0.015 0.000 0.823 48 L CB 1.371 43.423 42.059 -0.010 0.000 1.236 48 L HN 0.593 nan 8.230 nan 0.000 0.415 49 A N 6.217 129.015 122.820 -0.035 0.000 2.317 49 A HA 0.826 5.145 4.320 -0.002 0.000 0.327 49 A C -1.163 176.380 177.584 -0.068 0.000 1.178 49 A CA -0.572 51.431 52.037 -0.057 0.000 0.817 49 A CB 0.741 19.703 19.000 -0.063 0.000 1.189 49 A HN 0.723 nan 8.150 nan 0.000 0.489 50 L N 2.116 123.287 121.223 -0.087 0.000 2.346 50 L HA 0.770 5.109 4.340 -0.002 0.000 0.274 50 L C -0.844 175.938 176.870 -0.147 0.000 1.007 50 L CA -0.974 53.808 54.840 -0.096 0.000 0.818 50 L CB 1.980 43.993 42.059 -0.077 0.000 1.284 50 L HN 0.417 nan 8.230 nan 0.000 0.424 51 V N 1.010 120.824 119.914 -0.165 0.000 2.841 51 V HA 0.622 4.740 4.120 -0.002 0.000 0.310 51 V C -1.066 174.927 176.094 -0.168 0.000 1.090 51 V CA -0.495 61.654 62.300 -0.252 0.000 0.930 51 V CB 2.449 33.986 31.823 -0.477 0.000 1.014 51 V HN 0.810 nan 8.190 nan 0.000 0.425 52 D N 0.922 121.233 120.400 -0.148 0.000 2.653 52 D HA 0.242 4.881 4.640 -0.002 0.000 0.258 52 D C 0.361 176.627 176.300 -0.058 0.000 1.252 52 D CA -0.101 53.852 54.000 -0.079 0.000 0.777 52 D CB 2.754 43.516 40.800 -0.064 0.000 1.339 52 D HN 0.420 nan 8.370 nan 0.000 0.422 53 V N -0.219 119.684 119.914 -0.019 0.000 3.129 53 V HA 0.265 4.384 4.120 -0.002 0.000 0.259 53 V C 1.103 177.187 176.094 -0.017 0.000 1.116 53 V CA 0.516 62.813 62.300 -0.005 0.000 1.127 53 V CB -0.462 31.371 31.823 0.016 0.000 0.742 53 V HN 0.331 nan 8.190 nan 0.000 0.474 54 L N 1.792 123.000 121.223 -0.025 0.000 2.385 54 L HA 0.289 4.627 4.340 -0.002 0.000 0.285 54 L C 1.520 178.370 176.870 -0.033 0.000 1.125 54 L CA 0.072 54.896 54.840 -0.026 0.000 0.890 54 L CB 0.419 42.461 42.059 -0.028 0.000 1.251 54 L HN 0.286 nan 8.230 nan 0.000 0.445 55 E N 1.050 121.232 120.200 -0.030 0.000 2.077 55 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 55 E C 0.828 177.408 176.600 -0.033 0.000 0.989 55 E CA 1.268 57.647 56.400 -0.035 0.000 0.800 55 E CB 0.277 29.960 29.700 -0.028 0.000 0.746 55 E HN 0.694 nan 8.360 nan 0.000 0.452 56 D N 0.695 121.080 120.400 -0.026 0.000 2.097 56 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 56 D C 1.875 178.159 176.300 -0.026 0.000 0.984 56 D CA 1.132 55.119 54.000 -0.023 0.000 0.826 56 D CB -0.166 40.624 40.800 -0.016 0.000 0.973 56 D HN -0.044 nan 8.370 nan 0.000 0.460 57 K N 0.756 121.139 120.400 -0.028 0.000 2.063 57 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 57 K C 1.962 178.538 176.600 -0.039 0.000 1.048 57 K CA 0.799 57.068 56.287 -0.031 0.000 0.928 57 K CB -0.612 31.868 32.500 -0.033 0.000 0.713 57 K HN 0.093 nan 8.250 nan 0.000 0.442 58 L N 1.173 122.369 121.223 -0.045 0.000 2.046 58 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 58 L C 2.263 179.099 176.870 -0.056 0.000 1.077 58 L CA 1.984 56.790 54.840 -0.056 0.000 0.747 58 L CB -0.655 41.364 42.059 -0.066 0.000 0.896 58 L HN 0.302 nan 8.230 nan 0.000 0.432 59 K N -0.918 119.452 120.400 -0.051 0.000 2.057 59 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 59 K C 1.994 178.561 176.600 -0.054 0.000 1.050 59 K CA 1.271 57.527 56.287 -0.051 0.000 0.935 59 K CB -0.578 31.898 32.500 -0.041 0.000 0.715 59 K HN 0.488 nan 8.250 nan 0.000 0.439 60 G N 1.237 110.011 108.800 -0.042 0.000 2.418 60 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.217 60 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.217 60 G C 1.274 176.143 174.900 -0.051 0.000 1.158 60 G CA 0.578 45.655 45.100 -0.038 0.000 0.771 60 G HN 0.298 nan 8.290 nan 0.000 0.545 61 E N 0.015 120.187 120.200 -0.046 0.000 2.077 61 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 61 E C 2.347 178.909 176.600 -0.063 0.000 0.989 61 E CA 0.830 57.203 56.400 -0.045 0.000 0.800 61 E CB -0.468 29.208 29.700 -0.041 0.000 0.746 61 E HN 0.533 nan 8.360 nan 0.000 0.452 62 M N -0.151 119.406 119.600 -0.073 0.000 2.080 62 M HA -0.188 4.290 4.480 -0.002 0.000 0.260 62 M C 2.222 178.442 176.300 -0.133 0.000 1.068 62 M CA 1.502 56.751 55.300 -0.085 0.000 1.109 62 M CB -0.040 32.512 32.600 -0.080 0.000 1.342 62 M HN 0.061 nan 8.290 nan 0.000 0.405 63 M N -0.420 119.076 119.600 -0.175 0.000 2.132 63 M HA -0.199 4.280 4.480 -0.002 0.000 0.263 63 M C 1.745 177.720 176.300 -0.541 0.000 1.065 63 M CA 1.557 56.652 55.300 -0.341 0.000 1.122 63 M CB -0.684 31.759 32.600 -0.262 0.000 1.365 63 M HN 0.282 nan 8.290 nan 0.000 0.411 64 D N 0.795 121.034 120.400 -0.268 0.000 2.097 64 D HA -0.110 4.529 4.640 -0.002 0.000 0.195 64 D C 2.007 178.267 176.300 -0.066 0.000 0.989 64 D CA 1.251 55.173 54.000 -0.129 0.000 0.827 64 D CB -0.080 40.709 40.800 -0.018 0.000 0.966 64 D HN 0.259 nan 8.370 nan 0.000 0.456 65 L N 0.115 121.302 121.223 -0.060 0.000 2.012 65 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 65 L C 2.723 179.586 176.870 -0.013 0.000 1.073 65 L CA 1.252 56.086 54.840 -0.011 0.000 0.748 65 L CB -0.472 41.577 42.059 -0.017 0.000 0.891 65 L HN 0.115 nan 8.230 nan 0.000 0.431 66 Q N -0.753 118.997 119.800 -0.084 0.000 2.112 66 Q HA -0.254 4.085 4.340 -0.002 0.000 0.206 66 Q C 2.017 178.034 176.000 0.029 0.000 0.987 66 Q CA 1.852 57.620 55.803 -0.059 0.000 0.858 66 Q CB -0.230 28.442 28.738 -0.109 0.000 0.905 66 Q HN 0.643 nan 8.270 nan 0.000 0.420 67 H N -1.798 117.287 119.070 0.025 0.000 2.489 67 H HA -0.041 4.513 4.556 -0.002 0.000 0.293 67 H C 1.644 177.009 175.328 0.063 0.000 1.066 67 H CA 0.355 56.423 56.048 0.032 0.000 1.305 67 H CB 0.113 29.902 29.762 0.045 0.000 1.386 67 H HN 0.302 nan 8.280 nan 0.000 0.551 68 G N -0.742 108.184 108.800 0.211 0.000 3.284 68 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.236 68 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.236 68 G C 1.264 176.256 174.900 0.152 0.000 1.158 68 G CA -0.067 45.203 45.100 0.284 0.000 0.774 68 G HN 0.195 nan 8.290 nan 0.000 0.545 69 S N 0.601 116.323 115.700 0.037 0.000 2.402 69 S HA -0.177 4.292 4.470 -0.002 0.000 0.233 69 S C 2.161 176.690 174.600 -0.117 0.000 1.030 69 S CA 1.036 59.225 58.200 -0.019 0.000 1.003 69 S CB -0.183 63.003 63.200 -0.024 0.000 0.813 69 S HN 0.360 nan 8.310 nan 0.000 0.477 70 L N 0.977 122.014 121.223 -0.311 0.000 2.189 70 L HA -0.031 4.308 4.340 -0.002 0.000 0.214 70 L C 1.239 177.831 176.870 -0.464 0.000 1.097 70 L CA 1.754 56.295 54.840 -0.498 0.000 0.764 70 L CB -0.655 40.899 42.059 -0.842 0.000 0.900 70 L HN 0.324 nan 8.230 nan 0.000 0.436 71 F N -1.600 118.359 119.950 0.016 0.000 2.727 71 F HA 0.252 4.777 4.527 -0.002 0.000 0.302 71 F C 0.828 176.635 175.800 0.012 0.000 1.097 71 F CA -0.446 57.561 58.000 0.013 0.000 1.330 71 F CB -0.103 38.904 39.000 0.013 0.000 1.084 71 F HN -0.086 nan 8.300 nan 0.000 0.578 72 L N -0.493 120.798 121.223 0.115 0.000 2.267 72 L HA 0.463 4.802 4.340 -0.002 0.000 0.264 72 L C 0.100 176.994 176.870 0.040 0.000 1.021 72 L CA -0.803 54.085 54.840 0.081 0.000 0.861 72 L CB 1.297 43.398 42.059 0.071 0.000 1.443 72 L HN -0.135 nan 8.230 nan 0.000 0.475 73 Q N -0.138 119.682 119.800 0.033 0.000 2.227 73 Q HA 0.249 4.588 4.340 -0.002 0.000 0.332 73 Q C -1.255 174.754 176.000 0.016 0.000 0.878 73 Q CA -0.063 55.752 55.803 0.020 0.000 1.120 73 Q CB 1.393 30.145 28.738 0.023 0.000 1.315 73 Q HN 0.502 nan 8.270 nan 0.000 0.414 74 T N 1.549 116.111 114.554 0.013 0.000 2.991 74 T HA 0.203 4.552 4.350 -0.002 0.000 0.347 74 T C -1.959 172.742 174.700 0.001 0.000 1.122 74 T CA -1.154 60.951 62.100 0.009 0.000 1.062 74 T CB 1.237 70.112 68.868 0.012 0.000 1.043 74 T HN 0.058 nan 8.240 nan 0.000 0.491 75 P HA 0.031 nan 4.420 nan 0.000 0.226 75 P C 0.130 177.425 177.300 -0.009 0.000 1.153 75 P CA 0.756 63.852 63.100 -0.006 0.000 0.777 75 P CB 0.441 32.138 31.700 -0.005 0.000 0.794 76 K N 0.355 120.750 120.400 -0.009 0.000 2.565 76 K HA 0.478 4.797 4.320 -0.002 0.000 0.249 76 K C -1.478 175.112 176.600 -0.018 0.000 0.958 76 K CA -0.578 55.701 56.287 -0.014 0.000 0.806 76 K CB 1.256 33.747 32.500 -0.014 0.000 1.194 76 K HN -0.164 nan 8.250 nan 0.000 0.434 77 I N 5.412 125.967 120.570 -0.024 0.000 2.447 77 I HA 0.364 4.533 4.170 -0.002 0.000 0.287 77 I C -0.487 175.605 176.117 -0.041 0.000 1.023 77 I CA -1.099 60.183 61.300 -0.031 0.000 1.083 77 I CB 1.855 39.837 38.000 -0.030 0.000 1.245 77 I HN 0.348 nan 8.210 nan 0.000 0.434 78 V N 2.650 122.534 119.914 -0.049 0.000 3.102 78 V HA 1.047 5.166 4.120 -0.002 0.000 0.312 78 V C -0.559 175.491 176.094 -0.073 0.000 1.135 78 V CA -0.758 61.506 62.300 -0.059 0.000 1.022 78 V CB 1.905 33.692 31.823 -0.061 0.000 1.056 78 V HN 0.836 nan 8.190 nan 0.000 0.436 79 A N 1.251 124.021 122.820 -0.083 0.000 2.513 79 A HA 0.823 5.142 4.320 -0.002 0.000 0.296 79 A C -1.402 176.117 177.584 -0.108 0.000 1.052 79 A CA -0.254 51.724 52.037 -0.098 0.000 0.714 79 A CB 1.665 20.615 19.000 -0.084 0.000 1.279 79 A HN 1.052 nan 8.150 nan 0.000 0.397 80 D N 0.867 121.182 120.400 -0.143 0.000 2.663 80 D HA 0.199 4.838 4.640 -0.002 0.000 0.233 80 D C 0.454 176.637 176.300 -0.195 0.000 1.240 80 D CA -0.179 53.734 54.000 -0.144 0.000 0.774 80 D CB 1.714 42.428 40.800 -0.144 0.000 1.443 80 D HN 0.583 nan 8.370 nan 0.000 0.441 81 K N 0.510 120.819 120.400 -0.152 0.000 2.288 81 K HA -0.014 4.304 4.320 -0.002 0.000 0.201 81 K C 0.509 176.987 176.600 -0.203 0.000 1.048 81 K CA 0.458 56.648 56.287 -0.162 0.000 0.956 81 K CB 0.306 32.766 32.500 -0.067 0.000 0.746 81 K HN 0.105 nan 8.250 nan 0.000 0.461 82 D N 0.388 120.691 120.400 -0.162 0.000 2.312 82 D HA -0.001 4.638 4.640 -0.002 0.000 0.252 82 D C -0.047 176.115 176.300 -0.230 0.000 1.150 82 D CA -0.447 53.488 54.000 -0.108 0.000 0.870 82 D CB 0.575 41.326 40.800 -0.082 0.000 1.153 82 D HN 0.127 nan 8.370 nan 0.000 0.457 83 Y N 1.513 121.715 120.300 -0.162 0.000 2.639 83 Y HA -0.152 4.397 4.550 -0.002 0.000 0.297 83 Y C 2.558 178.057 175.900 -0.669 0.000 1.151 83 Y CA 0.892 58.850 58.100 -0.237 0.000 1.335 83 Y CB -0.211 38.229 38.460 -0.033 0.000 0.994 83 Y HN 0.444 nan 8.280 nan 0.000 0.548 84 S N -0.539 114.671 115.700 -0.817 0.000 2.440 84 S HA -0.176 4.293 4.470 -0.002 0.000 0.238 84 S C 1.992 176.282 174.600 -0.517 0.000 1.010 84 S CA 1.205 58.710 58.200 -1.159 0.000 0.972 84 S CB -1.300 61.529 63.200 -0.617 0.000 0.774 84 S HN 0.368 nan 8.310 nan 0.000 0.501 85 V N 0.951 120.666 119.914 -0.331 0.000 2.913 85 V HA 0.001 4.120 4.120 -0.002 0.000 0.260 85 V C 2.355 178.359 176.094 -0.151 0.000 1.098 85 V CA 1.578 63.758 62.300 -0.201 0.000 1.121 85 V CB -1.923 29.798 31.823 -0.170 0.000 0.714 85 V HN 0.761 nan 8.190 nan 0.000 0.487 86 T N -1.706 112.758 114.554 -0.150 0.000 3.129 86 T HA 0.465 4.813 4.350 -0.002 0.000 0.251 86 T C 0.934 175.643 174.700 0.016 0.000 1.117 86 T CA 0.388 62.463 62.100 -0.042 0.000 1.034 86 T CB -0.424 68.464 68.868 0.034 0.000 0.968 86 T HN 0.994 nan 8.240 nan 0.000 0.526 87 A N 2.488 125.309 122.820 0.001 0.000 2.565 87 A HA 0.282 4.600 4.320 -0.002 0.000 0.237 87 A C 0.918 178.539 177.584 0.062 0.000 1.053 87 A CA 0.024 52.119 52.037 0.097 0.000 0.755 87 A CB -0.496 18.576 19.000 0.119 0.000 0.980 87 A HN 0.627 nan 8.150 nan 0.000 0.506 88 N N 0.317 119.062 118.700 0.074 0.000 2.754 88 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 88 N C -0.360 175.171 175.510 0.036 0.000 1.093 88 N CA 1.200 54.278 53.050 0.047 0.000 0.699 88 N CB -1.814 36.696 38.487 0.038 0.000 1.016 88 N HN 0.592 nan 8.380 nan 0.000 0.552 89 S N 0.196 115.920 115.700 0.039 0.000 2.548 89 S HA 0.171 4.640 4.470 -0.002 0.000 0.277 89 S C 1.509 176.126 174.600 0.028 0.000 1.315 89 S CA -0.487 57.731 58.200 0.029 0.000 1.050 89 S CB 2.038 65.257 63.200 0.031 0.000 0.918 89 S HN 0.191 nan 8.310 nan 0.000 0.497 90 K N 1.487 121.901 120.400 0.024 0.000 2.167 90 K HA 0.166 4.484 4.320 -0.002 0.000 0.203 90 K C 0.009 176.624 176.600 0.025 0.000 1.052 90 K CA 0.978 57.280 56.287 0.026 0.000 0.956 90 K CB 0.079 32.594 32.500 0.025 0.000 0.735 90 K HN 0.539 nan 8.250 nan 0.000 0.451 91 I N 1.027 121.611 120.570 0.022 0.000 2.569 91 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 91 I C -1.153 174.976 176.117 0.020 0.000 1.088 91 I CA -1.006 60.307 61.300 0.021 0.000 1.047 91 I CB 2.472 40.482 38.000 0.018 0.000 1.237 91 I HN -0.330 nan 8.210 nan 0.000 0.421 92 V N 6.600 126.527 119.914 0.021 0.000 2.409 92 V HA 0.368 4.487 4.120 -0.002 0.000 0.291 92 V C -0.084 176.020 176.094 0.017 0.000 1.020 92 V CA -0.765 61.547 62.300 0.020 0.000 0.848 92 V CB 1.865 33.703 31.823 0.026 0.000 0.990 92 V HN 0.389 nan 8.190 nan 0.000 0.430 93 V N 5.797 125.719 119.914 0.013 0.000 2.364 93 V HA 0.334 4.453 4.120 -0.002 0.000 0.272 93 V C 0.030 176.131 176.094 0.011 0.000 1.036 93 V CA -0.470 61.839 62.300 0.014 0.000 0.880 93 V CB 1.547 33.375 31.823 0.008 0.000 0.991 93 V HN 0.628 nan 8.190 nan 0.000 0.460 94 V N 4.832 124.761 119.914 0.025 0.000 2.318 94 V HA 0.320 4.439 4.120 -0.002 0.000 0.271 94 V C 0.997 177.136 176.094 0.074 0.000 1.030 94 V CA 0.137 62.443 62.300 0.010 0.000 0.844 94 V CB 1.195 32.969 31.823 -0.083 0.000 1.015 94 V HN 1.024 nan 8.190 nan 0.000 0.460 95 T N 0.894 115.476 114.554 0.046 0.000 3.132 95 T HA 0.461 4.810 4.350 -0.002 0.000 0.274 95 T C 0.536 175.275 174.700 0.066 0.000 1.011 95 T CA 0.353 62.487 62.100 0.057 0.000 0.899 95 T CB 0.444 69.316 68.868 0.007 0.000 1.089 95 T HN 0.700 nan 8.240 nan 0.000 0.543 96 A N 0.429 123.294 122.820 0.075 0.000 2.371 96 A HA 0.826 5.144 4.320 -0.002 0.000 0.257 96 A C 1.061 178.736 177.584 0.152 0.000 1.089 96 A CA 0.311 52.393 52.037 0.074 0.000 0.794 96 A CB -0.326 18.696 19.000 0.036 0.000 1.029 96 A HN 1.536 nan 8.150 nan 0.000 0.488 97 G N -0.894 107.970 108.800 0.107 0.000 2.318 97 G HA2 0.399 4.357 3.960 -0.002 0.000 0.367 97 G HA3 0.399 4.357 3.960 -0.002 0.000 0.367 97 G C -0.217 174.722 174.900 0.065 0.000 1.260 97 G CA 0.026 45.195 45.100 0.115 0.000 1.055 97 G HN 2.200 nan 8.290 nan 0.000 0.484 98 V N -1.170 118.778 119.914 0.056 0.000 2.863 98 V HA 0.945 5.064 4.120 -0.002 0.000 0.307 98 V C 0.562 176.675 176.094 0.032 0.000 1.061 98 V CA 0.094 62.414 62.300 0.034 0.000 1.024 98 V CB 1.336 33.176 31.823 0.029 0.000 1.049 98 V HN 1.442 nan 8.190 nan 0.000 0.471 99 R N 1.513 122.029 120.500 0.027 0.000 2.939 99 R HA 0.600 4.939 4.340 -0.002 0.000 0.254 99 R C -0.730 175.592 176.300 0.036 0.000 1.123 99 R CA -1.000 55.118 56.100 0.030 0.000 1.020 99 R CB 1.218 31.535 30.300 0.029 0.000 1.206 99 R HN 0.714 nan 8.270 nan 0.000 0.491 100 Q N 1.136 120.960 119.800 0.039 0.000 2.311 100 Q HA 0.050 4.388 4.340 -0.002 0.000 0.272 100 Q C -0.430 175.606 176.000 0.059 0.000 1.012 100 Q CA 0.235 56.068 55.803 0.050 0.000 0.891 100 Q CB 1.055 29.823 28.738 0.049 0.000 1.201 100 Q HN 0.364 nan 8.270 nan 0.000 0.391 101 Q N 1.085 120.920 119.800 0.059 0.000 2.396 101 Q HA 0.051 4.390 4.340 -0.002 0.000 0.221 101 Q C -0.419 175.625 176.000 0.073 0.000 1.025 101 Q CA -0.349 55.489 55.803 0.057 0.000 0.946 101 Q CB 0.623 29.387 28.738 0.043 0.000 1.224 101 Q HN 0.509 nan 8.270 nan 0.000 0.539 102 E N -0.296 119.943 120.200 0.064 0.000 2.585 102 E HA -0.009 4.340 4.350 -0.002 0.000 0.252 102 E C 0.288 176.933 176.600 0.075 0.000 0.981 102 E CA 0.857 57.301 56.400 0.073 0.000 0.943 102 E CB -0.238 29.491 29.700 0.047 0.000 0.923 102 E HN 0.780 nan 8.360 nan 0.000 0.486 103 G N 3.801 112.676 108.800 0.126 0.000 2.159 103 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.256 103 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.256 103 G C 0.102 175.039 174.900 0.062 0.000 0.977 103 G CA 0.440 45.569 45.100 0.048 0.000 0.652 103 G HN 0.623 nan 8.290 nan 0.000 0.531 104 E N 0.943 121.231 120.200 0.147 0.000 2.259 104 E HA 0.532 4.880 4.350 -0.002 0.000 0.281 104 E C 0.692 177.417 176.600 0.208 0.000 1.027 104 E CA 0.007 56.478 56.400 0.120 0.000 0.838 104 E CB 0.677 30.426 29.700 0.082 0.000 1.066 104 E HN 0.204 nan 8.360 nan 0.000 0.401 105 S N 3.347 119.135 115.700 0.147 0.000 2.560 105 S HA 0.030 4.499 4.470 -0.002 0.000 0.284 105 S C 1.113 175.773 174.600 0.100 0.000 1.327 105 S CA -0.085 58.215 58.200 0.166 0.000 1.055 105 S CB 0.610 63.864 63.200 0.090 0.000 0.868 105 S HN 0.655 nan 8.310 nan 0.000 0.506 106 R N 2.973 123.515 120.500 0.071 0.000 2.127 106 R HA -0.085 4.254 4.340 -0.002 0.000 0.238 106 R C 1.920 178.233 176.300 0.022 0.000 1.134 106 R CA 1.652 57.767 56.100 0.026 0.000 0.975 106 R CB -0.490 29.810 30.300 -0.001 0.000 0.865 106 R HN 0.661 nan 8.270 nan 0.000 0.447 107 L N 0.528 121.766 121.223 0.025 0.000 2.275 107 L HA -0.127 4.212 4.340 -0.002 0.000 0.215 107 L C 2.097 178.971 176.870 0.005 0.000 1.119 107 L CA 0.859 55.706 54.840 0.011 0.000 0.790 107 L CB -0.527 41.539 42.059 0.012 0.000 0.919 107 L HN 0.319 nan 8.230 nan 0.000 0.443 108 N N 0.563 119.273 118.700 0.016 0.000 2.512 108 N HA -0.076 4.663 4.740 -0.002 0.000 0.183 108 N C 1.565 177.079 175.510 0.007 0.000 1.073 108 N CA 0.446 53.503 53.050 0.011 0.000 0.911 108 N CB 0.217 38.716 38.487 0.020 0.000 0.964 108 N HN 0.402 nan 8.380 nan 0.000 0.447 109 L N -0.115 121.111 121.223 0.005 0.000 2.591 109 L HA 0.039 4.377 4.340 -0.002 0.000 0.228 109 L C 2.143 179.003 176.870 -0.017 0.000 1.133 109 L CA -0.155 54.685 54.840 -0.000 0.000 0.880 109 L CB -0.050 42.011 42.059 0.003 0.000 1.033 109 L HN -0.019 nan 8.230 nan 0.000 0.450 110 V N 0.624 120.523 119.914 -0.024 0.000 2.231 110 V HA -0.381 3.738 4.120 -0.002 0.000 0.248 110 V C 2.594 178.666 176.094 -0.036 0.000 1.054 110 V CA 2.469 64.743 62.300 -0.043 0.000 1.015 110 V CB 0.047 31.846 31.823 -0.040 0.000 0.638 110 V HN 0.564 nan 8.190 nan 0.000 0.444 111 Q N -0.363 119.425 119.800 -0.020 0.000 2.050 111 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 111 Q C 2.298 178.298 176.000 0.001 0.000 0.980 111 Q CA 2.126 57.922 55.803 -0.011 0.000 0.840 111 Q CB -0.245 28.488 28.738 -0.009 0.000 0.898 111 Q HN 0.615 nan 8.270 nan 0.000 0.424 112 R N -0.280 120.223 120.500 0.004 0.000 2.091 112 R HA -0.089 4.250 4.340 -0.002 0.000 0.238 112 R C 1.882 178.205 176.300 0.038 0.000 1.136 112 R CA 1.467 57.578 56.100 0.018 0.000 0.959 112 R CB -0.211 30.100 30.300 0.018 0.000 0.856 112 R HN 0.315 nan 8.270 nan 0.000 0.437 113 N N -0.141 118.570 118.700 0.018 0.000 2.354 113 N HA -0.062 4.677 4.740 -0.002 0.000 0.179 113 N C 1.728 177.258 175.510 0.033 0.000 1.021 113 N CA 0.660 53.731 53.050 0.034 0.000 0.887 113 N CB -0.011 38.447 38.487 -0.049 0.000 0.974 113 N HN -0.004 nan 8.380 nan 0.000 0.437 114 V N 1.700 121.601 119.914 -0.022 0.000 2.343 114 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 114 V C 1.690 177.848 176.094 0.107 0.000 1.051 114 V CA 1.514 63.819 62.300 0.009 0.000 1.036 114 V CB -0.662 31.153 31.823 -0.014 0.000 0.654 114 V HN 0.362 nan 8.190 nan 0.000 0.451 115 N N -0.273 118.478 118.700 0.084 0.000 2.104 115 N HA -0.176 4.563 4.740 -0.002 0.000 0.190 115 N C 1.744 177.344 175.510 0.150 0.000 1.024 115 N CA 1.446 54.552 53.050 0.093 0.000 0.853 115 N CB -0.244 38.271 38.487 0.047 0.000 1.008 115 N HN 0.296 nan 8.380 nan 0.000 0.424 116 V N 0.722 120.747 119.914 0.184 0.000 2.233 116 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 116 V C 1.767 178.030 176.094 0.281 0.000 1.050 116 V CA 1.680 64.118 62.300 0.229 0.000 1.010 116 V CB -0.681 31.297 31.823 0.258 0.000 0.637 116 V HN 0.221 nan 8.190 nan 0.000 0.444 117 F N 0.610 120.593 119.950 0.056 0.000 2.126 117 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 117 F C 2.354 178.166 175.800 0.021 0.000 1.096 117 F CA 1.527 59.545 58.000 0.030 0.000 1.255 117 F CB -0.710 38.295 39.000 0.008 0.000 0.997 117 F HN 0.097 nan 8.300 nan 0.000 0.479 118 K N -1.258 119.274 120.400 0.219 0.000 2.152 118 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 118 K C 2.029 178.694 176.600 0.109 0.000 1.048 118 K CA 1.504 57.867 56.287 0.127 0.000 0.933 118 K CB -0.426 32.144 32.500 0.117 0.000 0.721 118 K HN 0.199 nan 8.250 nan 0.000 0.447 119 F N 1.115 121.057 119.950 -0.014 0.000 2.270 119 F HA 0.034 4.560 4.527 -0.002 0.000 0.295 119 F C 1.828 177.553 175.800 -0.125 0.000 1.087 119 F CA 0.601 58.571 58.000 -0.049 0.000 1.365 119 F CB 0.119 39.108 39.000 -0.018 0.000 1.056 119 F HN -0.088 nan 8.300 nan 0.000 0.506 120 I N -2.678 117.817 120.570 -0.125 0.000 2.703 120 I HA -0.063 4.106 4.170 -0.002 0.000 0.259 120 I C 1.884 177.722 176.117 -0.465 0.000 1.151 120 I CA 0.607 61.688 61.300 -0.364 0.000 1.470 120 I CB -0.507 37.379 38.000 -0.192 0.000 1.112 120 I HN -0.098 nan 8.210 nan 0.000 0.437 121 I N 2.476 122.855 120.570 -0.318 0.000 2.163 121 I HA -0.127 4.042 4.170 -0.002 0.000 0.243 121 I C 0.028 175.993 176.117 -0.254 0.000 1.085 121 I CA 1.824 62.970 61.300 -0.257 0.000 1.347 121 I CB -2.816 35.103 38.000 -0.135 0.000 1.044 121 I HN 0.227 nan 8.210 nan 0.000 0.408 122 P HA -0.157 nan 4.420 nan 0.000 0.218 122 P C 1.724 178.847 177.300 -0.294 0.000 1.148 122 P CA 1.378 64.329 63.100 -0.250 0.000 0.822 122 P CB -0.069 31.480 31.700 -0.252 0.000 0.784 123 Q N -0.997 118.548 119.800 -0.425 0.000 2.123 123 Q HA -0.060 4.279 4.340 -0.002 0.000 0.199 123 Q C 2.186 178.030 176.000 -0.261 0.000 0.966 123 Q CA 1.001 56.557 55.803 -0.410 0.000 0.845 123 Q CB -0.522 27.774 28.738 -0.736 0.000 0.907 123 Q HN 0.288 nan 8.270 nan 0.000 0.439 124 I N 0.743 121.100 120.570 -0.356 0.000 2.127 124 I HA -0.267 3.901 4.170 -0.002 0.000 0.241 124 I C 2.407 178.500 176.117 -0.040 0.000 1.075 124 I CA 1.326 62.560 61.300 -0.110 0.000 1.334 124 I CB -0.450 37.475 38.000 -0.125 0.000 1.040 124 I HN 0.136 nan 8.210 nan 0.000 0.405 125 V N -1.143 118.711 119.914 -0.100 0.000 2.515 125 V HA -0.226 3.893 4.120 -0.002 0.000 0.250 125 V C 2.431 178.462 176.094 -0.105 0.000 1.058 125 V CA 1.690 63.942 62.300 -0.080 0.000 1.064 125 V CB -0.996 30.774 31.823 -0.088 0.000 0.675 125 V HN 0.395 nan 8.190 nan 0.000 0.461 126 K N -0.241 120.057 120.400 -0.170 0.000 2.044 126 K HA -0.216 4.103 4.320 -0.002 0.000 0.210 126 K C 2.071 178.465 176.600 -0.344 0.000 1.049 126 K CA 2.463 58.572 56.287 -0.297 0.000 0.927 126 K CB -0.405 31.833 32.500 -0.436 0.000 0.713 126 K HN 0.619 nan 8.250 nan 0.000 0.443 127 Y N -0.390 119.886 120.300 -0.039 0.000 2.448 127 Y HA 0.115 4.663 4.550 -0.002 0.000 0.289 127 Y C 0.507 176.403 175.900 -0.006 0.000 1.114 127 Y CA 0.138 58.233 58.100 -0.009 0.000 1.235 127 Y CB 0.875 39.349 38.460 0.024 0.000 1.045 127 Y HN -0.121 nan 8.280 nan 0.000 0.554 128 S N 0.615 116.376 115.700 0.100 0.000 2.279 128 S HA 0.216 4.685 4.470 -0.002 0.000 0.176 128 S C -2.311 172.297 174.600 0.014 0.000 1.554 128 S CA -0.925 57.309 58.200 0.057 0.000 1.242 128 S CB 0.934 64.171 63.200 0.062 0.000 1.163 128 S HN 0.005 nan 8.310 nan 0.000 0.449 129 P HA 0.002 nan 4.420 nan 0.000 0.226 129 P C 0.477 177.771 177.300 -0.009 0.000 1.153 129 P CA 0.936 64.022 63.100 -0.023 0.000 0.777 129 P CB 0.162 31.841 31.700 -0.035 0.000 0.794 130 D N -1.236 119.166 120.400 0.003 0.000 2.462 130 D HA 0.032 4.671 4.640 -0.002 0.000 0.221 130 D C 0.224 176.532 176.300 0.014 0.000 1.173 130 D CA -0.313 53.692 54.000 0.010 0.000 0.831 130 D CB -0.338 40.473 40.800 0.018 0.000 1.001 130 D HN 0.132 nan 8.370 nan 0.000 0.499 131 C N -0.705 118.602 119.300 0.013 0.000 2.470 131 C HA 0.609 5.067 4.460 -0.002 0.000 0.350 131 C C 0.752 175.750 174.990 0.012 0.000 1.341 131 C CA -1.137 57.892 59.018 0.018 0.000 2.440 131 C CB 0.096 27.850 27.740 0.022 0.000 2.295 131 C HN 0.156 nan 8.230 nan 0.000 0.645 132 I N 1.148 121.729 120.570 0.018 0.000 2.377 132 I HA 0.446 4.614 4.170 -0.002 0.000 0.293 132 I C -0.161 175.970 176.117 0.024 0.000 0.987 132 I CA -0.349 60.962 61.300 0.018 0.000 1.185 132 I CB 1.183 39.199 38.000 0.027 0.000 1.341 132 I HN 0.559 nan 8.210 nan 0.000 0.455 133 I N 6.989 127.578 120.570 0.031 0.000 2.339 133 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 133 I C -0.329 175.818 176.117 0.050 0.000 0.994 133 I CA -0.483 60.839 61.300 0.038 0.000 1.191 133 I CB 1.332 39.358 38.000 0.044 0.000 1.343 133 I HN 0.345 nan 8.210 nan 0.000 0.458 134 I N 7.087 127.683 120.570 0.043 0.000 2.307 134 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 134 I C -0.147 176.010 176.117 0.066 0.000 1.021 134 I CA -0.681 60.646 61.300 0.045 0.000 1.224 134 I CB 1.251 39.265 38.000 0.023 0.000 1.376 134 I HN 0.224 nan 8.210 nan 0.000 0.470 135 V N 7.663 127.634 119.914 0.094 0.000 2.530 135 V HA 0.135 4.253 4.120 -0.002 0.000 0.282 135 V C 0.736 176.886 176.094 0.093 0.000 1.048 135 V CA -0.103 62.284 62.300 0.145 0.000 0.997 135 V CB 1.655 33.583 31.823 0.173 0.000 0.987 135 V HN 0.632 nan 8.190 nan 0.000 0.477 136 V N 2.095 122.075 119.914 0.109 0.000 3.251 136 V HA 0.060 4.179 4.120 -0.002 0.000 0.239 136 V C 1.057 177.187 176.094 0.060 0.000 1.332 136 V CA 0.338 62.665 62.300 0.045 0.000 1.224 136 V CB 0.766 32.604 31.823 0.024 0.000 1.004 136 V HN 0.818 nan 8.190 nan 0.000 0.464 137 S N 2.187 117.969 115.700 0.138 0.000 2.558 137 S HA 0.085 4.554 4.470 -0.002 0.000 0.287 137 S C 0.055 174.667 174.600 0.020 0.000 1.321 137 S CA 0.248 58.519 58.200 0.118 0.000 1.048 137 S CB 0.092 63.456 63.200 0.274 0.000 0.844 137 S HN 0.448 nan 8.310 nan 0.000 0.512 138 N N 2.561 121.269 118.700 0.013 0.000 2.456 138 N HA 0.409 5.148 4.740 -0.002 0.000 0.296 138 N C -2.778 172.706 175.510 -0.044 0.000 1.102 138 N CA -1.725 51.328 53.050 0.004 0.000 0.924 138 N CB 1.166 39.677 38.487 0.040 0.000 1.186 138 N HN 0.293 nan 8.380 nan 0.000 0.492 139 P HA 0.042 nan 4.420 nan 0.000 0.282 139 P C 0.988 178.281 177.300 -0.011 0.000 1.274 139 P CA -0.193 62.906 63.100 -0.002 0.000 0.770 139 P CB 1.234 32.934 31.700 0.000 0.000 0.867 140 V N 3.759 123.701 119.914 0.047 0.000 2.392 140 V HA -0.223 3.896 4.120 -0.002 0.000 0.249 140 V C 1.606 177.723 176.094 0.038 0.000 1.059 140 V CA 2.152 64.469 62.300 0.029 0.000 1.051 140 V CB -0.684 31.159 31.823 0.033 0.000 0.658 140 V HN 0.458 nan 8.190 nan 0.000 0.455 141 D N -0.115 120.335 120.400 0.083 0.000 2.097 141 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 141 D C 2.056 178.402 176.300 0.077 0.000 0.984 141 D CA 1.917 55.990 54.000 0.121 0.000 0.826 141 D CB -0.108 40.784 40.800 0.154 0.000 0.973 141 D HN 0.495 nan 8.370 nan 0.000 0.460 142 I N 0.964 121.556 120.570 0.038 0.000 2.315 142 I HA -0.200 3.968 4.170 -0.002 0.000 0.248 142 I C 2.459 178.558 176.117 -0.031 0.000 1.117 142 I CA 0.577 61.891 61.300 0.024 0.000 1.404 142 I CB -0.071 37.927 38.000 -0.005 0.000 1.071 142 I HN -0.065 nan 8.210 nan 0.000 0.419 143 L N -0.157 120.983 121.223 -0.138 0.000 2.201 143 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 143 L C 2.487 179.255 176.870 -0.171 0.000 1.105 143 L CA 1.171 55.824 54.840 -0.312 0.000 0.775 143 L CB -0.807 40.889 42.059 -0.605 0.000 0.913 143 L HN 0.266 nan 8.230 nan 0.000 0.440 144 T N -1.245 113.237 114.554 -0.122 0.000 2.777 144 T HA -0.231 4.117 4.350 -0.002 0.000 0.266 144 T C 1.684 176.088 174.700 -0.492 0.000 1.040 144 T CA 1.229 63.227 62.100 -0.169 0.000 1.141 144 T CB -0.344 68.479 68.868 -0.075 0.000 0.868 144 T HN 0.314 nan 8.240 nan 0.000 0.444 145 Y N 2.137 121.937 120.300 -0.833 0.000 2.128 145 Y HA -0.191 4.358 4.550 -0.002 0.000 0.284 145 Y C 2.244 178.031 175.900 -0.190 0.000 1.154 145 Y CA 0.892 58.516 58.100 -0.793 0.000 1.149 145 Y CB -0.758 37.542 38.460 -0.266 0.000 0.976 145 Y HN -0.027 nan 8.280 nan 0.000 0.505 146 V N -0.286 119.546 119.914 -0.136 0.000 2.295 146 V HA -0.333 3.786 4.120 -0.002 0.000 0.246 146 V C 2.306 178.357 176.094 -0.072 0.000 1.049 146 V CA 2.473 64.690 62.300 -0.139 0.000 1.024 146 V CB -1.143 30.642 31.823 -0.062 0.000 0.648 146 V HN 0.509 nan 8.190 nan 0.000 0.447 147 T N -1.270 113.303 114.554 0.031 0.000 2.720 147 T HA -0.262 4.087 4.350 -0.002 0.000 0.268 147 T C 1.425 176.170 174.700 0.076 0.000 1.037 147 T CA 1.933 64.102 62.100 0.115 0.000 1.144 147 T CB -0.382 68.603 68.868 0.194 0.000 0.864 147 T HN 0.703 nan 8.240 nan 0.000 0.444 148 W N 2.636 123.835 121.300 -0.169 0.000 2.333 148 W HA -0.104 4.555 4.660 -0.002 0.000 0.316 148 W C 1.946 178.389 176.519 -0.127 0.000 1.215 148 W CA 0.996 58.272 57.345 -0.114 0.000 1.278 148 W CB -0.283 29.128 29.460 -0.080 0.000 1.154 148 W HN -0.036 nan 8.180 nan 0.000 0.486 149 K N 0.223 120.416 120.400 -0.345 0.000 2.057 149 K HA -0.104 4.214 4.320 -0.002 0.000 0.207 149 K C 2.184 178.602 176.600 -0.303 0.000 1.049 149 K CA 1.676 57.663 56.287 -0.499 0.000 0.931 149 K CB -1.217 30.980 32.500 -0.505 0.000 0.714 149 K HN 0.337 nan 8.250 nan 0.000 0.440 150 L N 1.358 122.470 121.223 -0.185 0.000 2.109 150 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 150 L C 2.491 179.290 176.870 -0.120 0.000 1.086 150 L CA 1.392 56.158 54.840 -0.124 0.000 0.760 150 L CB -0.430 41.593 42.059 -0.060 0.000 0.910 150 L HN 0.211 nan 8.230 nan 0.000 0.437 151 S N -0.761 114.880 115.700 -0.097 0.000 2.470 151 S HA 0.028 4.497 4.470 -0.002 0.000 0.225 151 S C 1.699 176.247 174.600 -0.086 0.000 1.006 151 S CA 0.496 58.652 58.200 -0.074 0.000 0.934 151 S CB 0.020 63.210 63.200 -0.017 0.000 0.778 151 S HN 0.498 nan 8.310 nan 0.000 0.517 152 G N 1.136 109.855 108.800 -0.134 0.000 2.187 152 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.261 152 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.261 152 G C -0.030 174.840 174.900 -0.051 0.000 1.000 152 G CA 0.673 45.691 45.100 -0.136 0.000 0.718 152 G HN 0.573 nan 8.290 nan 0.000 0.519 153 L N 0.521 121.754 121.223 0.018 0.000 2.439 153 L HA 0.442 4.781 4.340 -0.002 0.000 0.261 153 L C -1.443 175.541 176.870 0.190 0.000 1.153 153 L CA -2.240 52.642 54.840 0.070 0.000 0.808 153 L CB 0.594 42.689 42.059 0.060 0.000 1.126 153 L HN -0.097 nan 8.230 nan 0.000 0.460 154 P HA 0.075 nan 4.420 nan 0.000 0.269 154 P C -0.034 177.335 177.300 0.116 0.000 1.215 154 P CA -0.305 62.879 63.100 0.140 0.000 0.780 154 P CB 0.569 32.236 31.700 -0.055 0.000 0.898 155 K N 0.969 121.468 120.400 0.165 0.000 2.074 155 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 155 K C 1.784 178.369 176.600 -0.025 0.000 1.048 155 K CA 1.574 57.819 56.287 -0.071 0.000 0.926 155 K CB -0.437 31.962 32.500 -0.169 0.000 0.713 155 K HN 0.710 nan 8.250 nan 0.000 0.444 156 H N -0.584 118.499 119.070 0.023 0.000 2.563 156 H HA 0.063 4.618 4.556 -0.002 0.000 0.272 156 H C 0.940 176.297 175.328 0.049 0.000 1.005 156 H CA 0.477 56.538 56.048 0.021 0.000 1.171 156 H CB 0.090 29.863 29.762 0.018 0.000 1.351 156 H HN 0.096 nan 8.280 nan 0.000 0.602 157 R N 0.817 121.161 120.500 -0.261 0.000 2.432 157 R HA 0.275 4.614 4.340 -0.002 0.000 0.260 157 R C -0.490 175.810 176.300 0.001 0.000 0.935 157 R CA -0.037 55.984 56.100 -0.132 0.000 1.080 157 R CB 1.382 31.562 30.300 -0.201 0.000 1.155 157 R HN 0.039 nan 8.270 nan 0.000 0.531 158 V N 2.476 122.421 119.914 0.051 0.000 2.419 158 V HA 0.432 4.551 4.120 -0.002 0.000 0.287 158 V C -0.425 175.747 176.094 0.129 0.000 1.017 158 V CA -0.539 61.825 62.300 0.107 0.000 0.844 158 V CB 1.935 33.864 31.823 0.177 0.000 1.011 158 V HN 0.087 nan 8.190 nan 0.000 0.429 159 I N 3.507 124.141 120.570 0.107 0.000 2.466 159 I HA 0.622 4.791 4.170 -0.002 0.000 0.289 159 I C 0.722 176.900 176.117 0.102 0.000 1.026 159 I CA -0.578 60.788 61.300 0.110 0.000 1.078 159 I CB 2.237 40.281 38.000 0.072 0.000 1.249 159 I HN 0.663 nan 8.210 nan 0.000 0.429 160 G N 2.463 111.337 108.800 0.123 0.000 2.338 160 G HA2 0.280 4.239 3.960 -0.002 0.000 0.298 160 G HA3 0.280 4.239 3.960 -0.002 0.000 0.298 160 G C 1.009 175.939 174.900 0.049 0.000 1.140 160 G CA -0.142 45.012 45.100 0.090 0.000 0.860 160 G HN 0.798 nan 8.290 nan 0.000 0.470 161 S N 2.295 117.999 115.700 0.006 0.000 2.407 161 S HA -0.045 4.423 4.470 -0.002 0.000 0.235 161 S C 2.137 176.707 174.600 -0.051 0.000 1.036 161 S CA 1.294 59.473 58.200 -0.035 0.000 1.013 161 S CB -0.874 62.282 63.200 -0.073 0.000 0.820 161 S HN 2.242 nan 8.310 nan 0.000 0.476 162 G N 0.783 109.547 108.800 -0.060 0.000 2.652 162 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.318 162 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.318 162 G C 0.711 175.605 174.900 -0.011 0.000 1.295 162 G CA 0.427 45.525 45.100 -0.004 0.000 0.999 162 G HN 0.958 nan 8.290 nan 0.000 0.548 163 C N 1.681 121.037 119.300 0.094 0.000 2.559 163 C HA 0.282 4.741 4.460 -0.002 0.000 0.300 163 C C 2.287 177.335 174.990 0.097 0.000 1.288 163 C CA 0.423 59.518 59.018 0.128 0.000 1.699 163 C CB -2.074 25.747 27.740 0.135 0.000 1.819 163 C HN 0.680 nan 8.230 nan 0.000 0.600 164 N N 1.159 119.903 118.700 0.074 0.000 2.149 164 N HA -0.161 4.578 4.740 -0.002 0.000 0.188 164 N C 1.775 177.315 175.510 0.050 0.000 1.019 164 N CA 1.164 54.261 53.050 0.079 0.000 0.857 164 N CB -0.003 38.533 38.487 0.080 0.000 0.997 164 N HN 0.450 nan 8.380 nan 0.000 0.426 165 L N 1.633 122.875 121.223 0.032 0.000 2.027 165 L HA -0.076 4.263 4.340 -0.002 0.000 0.206 165 L C 1.240 178.169 176.870 0.098 0.000 1.074 165 L CA 1.877 56.745 54.840 0.048 0.000 0.745 165 L CB -0.869 41.198 42.059 0.013 0.000 0.898 165 L HN 0.055 nan 8.230 nan 0.000 0.433 166 D N -0.919 119.567 120.400 0.142 0.000 2.123 166 D HA -0.168 4.470 4.640 -0.002 0.000 0.196 166 D C 2.203 178.574 176.300 0.118 0.000 0.992 166 D CA 1.576 55.660 54.000 0.141 0.000 0.833 166 D CB -0.155 40.730 40.800 0.142 0.000 0.954 166 D HN 0.292 nan 8.370 nan 0.000 0.455 167 S N -0.110 115.637 115.700 0.080 0.000 2.383 167 S HA -0.077 4.392 4.470 -0.002 0.000 0.227 167 S C 2.078 176.707 174.600 0.048 0.000 1.026 167 S CA 0.850 59.081 58.200 0.051 0.000 0.981 167 S CB -0.251 62.892 63.200 -0.094 0.000 0.818 167 S HN 0.370 nan 8.310 nan 0.000 0.472 168 A N 2.005 124.848 122.820 0.037 0.000 1.898 168 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 168 A C 2.133 179.780 177.584 0.106 0.000 1.181 168 A CA 1.157 53.216 52.037 0.036 0.000 0.620 168 A CB -0.418 18.602 19.000 0.034 0.000 0.819 168 A HN 0.404 nan 8.150 nan 0.000 0.442 169 R N -1.694 118.893 120.500 0.145 0.000 2.073 169 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 169 R C 2.097 178.584 176.300 0.312 0.000 1.134 169 R CA 1.664 57.895 56.100 0.218 0.000 0.952 169 R CB -0.580 29.832 30.300 0.187 0.000 0.850 169 R HN 0.651 nan 8.270 nan 0.000 0.433 170 F N 1.559 121.558 119.950 0.081 0.000 2.095 170 F HA -0.251 4.275 4.527 -0.002 0.000 0.298 170 F C 2.401 178.231 175.800 0.049 0.000 1.104 170 F CA 1.314 59.353 58.000 0.066 0.000 1.232 170 F CB 0.097 39.087 39.000 -0.017 0.000 0.987 170 F HN -0.071 nan 8.300 nan 0.000 0.475 171 R N -1.102 119.382 120.500 -0.026 0.000 2.092 171 R HA -0.202 4.137 4.340 -0.002 0.000 0.231 171 R C 2.066 178.312 176.300 -0.090 0.000 1.119 171 R CA 1.632 57.621 56.100 -0.184 0.000 0.970 171 R CB -0.818 29.375 30.300 -0.178 0.000 0.864 171 R HN 0.451 nan 8.270 nan 0.000 0.440 172 Y N 1.652 121.904 120.300 -0.079 0.000 2.114 172 Y HA -0.204 4.344 4.550 -0.002 0.000 0.284 172 Y C 1.821 177.701 175.900 -0.033 0.000 1.143 172 Y CA 1.510 59.570 58.100 -0.067 0.000 1.135 172 Y CB -0.370 38.072 38.460 -0.030 0.000 0.980 172 Y HN -0.075 nan 8.280 nan 0.000 0.499 173 L N -0.145 120.970 121.223 -0.180 0.000 2.046 173 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 173 L C 2.784 179.546 176.870 -0.179 0.000 1.077 173 L CA 1.872 56.574 54.840 -0.230 0.000 0.747 173 L CB -0.607 41.514 42.059 0.104 0.000 0.896 173 L HN 0.411 nan 8.230 nan 0.000 0.432 174 M N 0.043 119.575 119.600 -0.113 0.000 2.080 174 M HA -0.232 4.247 4.480 -0.002 0.000 0.260 174 M C 2.397 178.633 176.300 -0.107 0.000 1.068 174 M CA 2.174 57.445 55.300 -0.048 0.000 1.109 174 M CB -0.168 32.323 32.600 -0.182 0.000 1.342 174 M HN 0.216 nan 8.290 nan 0.000 0.405 175 A N 0.336 123.046 122.820 -0.183 0.000 1.908 175 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 175 A C 1.886 179.351 177.584 -0.197 0.000 1.181 175 A CA 1.992 53.924 52.037 -0.174 0.000 0.627 175 A CB -0.830 18.055 19.000 -0.193 0.000 0.818 175 A HN 0.623 nan 8.150 nan 0.000 0.445 176 E N -0.255 119.749 120.200 -0.326 0.000 2.110 176 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 176 E C 1.939 178.429 176.600 -0.184 0.000 0.988 176 E CA 1.542 57.762 56.400 -0.299 0.000 0.804 176 E CB -0.251 29.176 29.700 -0.456 0.000 0.745 176 E HN 0.575 nan 8.360 nan 0.000 0.458 177 K N 0.615 120.912 120.400 -0.171 0.000 2.217 177 K HA 0.016 4.335 4.320 -0.002 0.000 0.202 177 K C 1.761 178.300 176.600 -0.102 0.000 1.051 177 K CA 0.751 56.950 56.287 -0.147 0.000 0.952 177 K CB -0.082 32.298 32.500 -0.199 0.000 0.736 177 K HN 0.122 nan 8.250 nan 0.000 0.453 178 L N -1.346 119.832 121.223 -0.075 0.000 2.616 178 L HA 0.304 4.643 4.340 -0.002 0.000 0.229 178 L C 0.833 177.682 176.870 -0.035 0.000 1.110 178 L CA 0.193 55.011 54.840 -0.036 0.000 0.884 178 L CB 0.191 42.251 42.059 0.001 0.000 1.115 178 L HN 0.372 nan 8.230 nan 0.000 0.481 179 G N 2.116 110.884 108.800 -0.053 0.000 2.246 179 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.273 179 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.273 179 G C 0.103 174.993 174.900 -0.017 0.000 1.055 179 G CA 0.766 45.844 45.100 -0.037 0.000 0.851 179 G HN 0.475 nan 8.290 nan 0.000 0.500 180 I N -4.495 116.062 120.570 -0.022 0.000 3.322 180 I HA 0.788 4.957 4.170 -0.002 0.000 0.313 180 I C 0.286 176.413 176.117 0.016 0.000 1.129 180 I CA -1.834 59.473 61.300 0.012 0.000 0.963 180 I CB 1.398 39.409 38.000 0.017 0.000 1.273 180 I HN 0.047 nan 8.210 nan 0.000 0.473 181 H N 2.141 121.195 119.070 -0.026 0.000 2.732 181 H HA 0.270 4.824 4.556 -0.002 0.000 0.351 181 H C -2.040 173.256 175.328 -0.054 0.000 1.090 181 H CA -0.598 55.437 56.048 -0.023 0.000 1.431 181 H CB 1.315 31.068 29.762 -0.015 0.000 1.447 181 H HN 0.312 nan 8.280 nan 0.000 0.582 182 P HA -0.214 nan 4.420 nan 0.000 0.217 182 P C 1.316 178.571 177.300 -0.076 0.000 1.148 182 P CA 1.944 64.931 63.100 -0.188 0.000 0.828 182 P CB 0.081 31.665 31.700 -0.194 0.000 0.783 183 S N -2.017 113.823 115.700 0.234 0.000 2.442 183 S HA -0.066 4.403 4.470 -0.002 0.000 0.236 183 S C 1.776 176.314 174.600 -0.103 0.000 1.007 183 S CA 1.305 59.566 58.200 0.101 0.000 0.965 183 S CB -1.160 62.144 63.200 0.174 0.000 0.773 183 S HN 0.024 nan 8.310 nan 0.000 0.504 184 S N 0.228 115.890 115.700 -0.064 0.000 2.575 184 S HA 0.296 4.765 4.470 -0.002 0.000 0.215 184 S C 0.267 174.722 174.600 -0.242 0.000 0.966 184 S CA -0.337 57.806 58.200 -0.096 0.000 0.911 184 S CB -0.297 62.919 63.200 0.027 0.000 0.780 184 S HN 0.602 nan 8.310 nan 0.000 0.514 185 C N 2.204 121.285 119.300 -0.366 0.000 2.329 185 C HA 0.606 5.065 4.460 -0.002 0.000 0.329 185 C C -0.041 174.621 174.990 -0.546 0.000 1.275 185 C CA -1.002 57.824 59.018 -0.320 0.000 1.726 185 C CB -0.324 27.285 27.740 -0.220 0.000 2.291 185 C HN 0.491 nan 8.230 nan 0.000 0.514 186 H N 0.275 119.292 119.070 -0.089 0.000 2.489 186 H HA 0.723 5.278 4.556 -0.002 0.000 0.343 186 H C 0.299 175.562 175.328 -0.110 0.000 1.086 186 H CA 0.327 56.322 56.048 -0.088 0.000 1.198 186 H CB 1.712 31.495 29.762 0.035 0.000 1.490 186 H HN 1.069 nan 8.280 nan 0.000 0.504 187 G N 1.676 110.404 108.800 -0.120 0.000 2.633 187 G HA2 0.303 4.262 3.960 -0.002 0.000 0.299 187 G HA3 0.303 4.262 3.960 -0.002 0.000 0.299 187 G C -2.179 172.632 174.900 -0.147 0.000 1.501 187 G CA -0.981 44.115 45.100 -0.007 0.000 0.887 187 G HN 0.389 nan 8.290 nan 0.000 0.561 188 W N 1.631 123.004 121.300 0.122 0.000 2.600 188 W HA 0.681 5.340 4.660 -0.001 0.000 0.325 188 W C -0.403 176.051 176.519 -0.108 0.000 1.034 188 W CA -0.934 56.432 57.345 0.035 0.000 1.226 188 W CB 1.852 31.298 29.460 -0.023 0.000 1.379 188 W HN 0.208 nan 8.180 nan 0.000 0.466 189 I N 5.243 125.834 120.570 0.035 0.000 2.321 189 I HA 0.423 4.591 4.170 -0.002 0.000 0.291 189 I C 0.016 176.128 176.117 -0.008 0.000 0.998 189 I CA -0.997 60.206 61.300 -0.161 0.000 1.227 189 I CB 0.196 38.088 38.000 -0.180 0.000 1.368 189 I HN 0.366 nan 8.210 nan 0.000 0.466 190 L N 4.187 125.376 121.223 -0.058 0.000 2.211 190 L HA 0.936 5.275 4.340 -0.002 0.000 0.259 190 L C 0.867 177.730 176.870 -0.012 0.000 1.031 190 L CA -0.712 54.130 54.840 0.003 0.000 0.877 190 L CB 1.536 43.580 42.059 -0.025 0.000 1.457 190 L HN 0.762 nan 8.230 nan 0.000 0.466 191 G N 0.455 109.263 108.800 0.012 0.000 2.512 191 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.240 191 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.240 191 G C -0.377 174.562 174.900 0.066 0.000 1.246 191 G CA 0.063 45.178 45.100 0.025 0.000 0.919 191 G HN 0.825 nan 8.290 nan 0.000 0.577 192 E N 0.412 120.651 120.200 0.066 0.000 2.414 192 E HA 0.209 4.558 4.350 -0.002 0.000 0.263 192 E C 0.256 176.915 176.600 0.099 0.000 1.000 192 E CA -0.050 56.401 56.400 0.085 0.000 0.914 192 E CB 0.217 29.952 29.700 0.059 0.000 0.948 192 E HN 0.695 nan 8.360 nan 0.000 0.444 193 H N 3.774 122.869 119.070 0.041 0.000 3.216 193 H HA 0.360 4.914 4.556 -0.002 0.000 0.263 193 H C -0.141 175.197 175.328 0.015 0.000 1.601 193 H CA 1.001 57.066 56.048 0.028 0.000 1.509 193 H CB -0.317 29.461 29.762 0.027 0.000 1.759 193 H HN 0.623 nan 8.280 nan 0.000 0.533 194 G N 2.754 111.419 108.800 -0.225 0.000 2.356 194 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.281 194 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.281 194 G C -0.216 174.647 174.900 -0.061 0.000 1.246 194 G CA -0.204 44.788 45.100 -0.181 0.000 0.889 194 G HN 0.328 nan 8.290 nan 0.000 0.486 195 D N 0.392 120.795 120.400 0.006 0.000 2.264 195 D HA -0.018 4.621 4.640 -0.002 0.000 0.208 195 D C 2.375 178.684 176.300 0.015 0.000 0.966 195 D CA 1.700 55.719 54.000 0.031 0.000 0.864 195 D CB 0.036 40.870 40.800 0.057 0.000 0.933 195 D HN 0.444 nan 8.370 nan 0.000 0.499 196 S N -0.152 115.563 115.700 0.025 0.000 2.618 196 S HA 0.132 4.601 4.470 -0.002 0.000 0.242 196 S C 0.660 175.294 174.600 0.057 0.000 0.972 196 S CA -0.606 57.618 58.200 0.039 0.000 1.004 196 S CB -0.394 62.828 63.200 0.037 0.000 0.778 196 S HN 0.085 nan 8.310 nan 0.000 0.459 197 S N 0.786 116.530 115.700 0.073 0.000 2.589 197 S HA 0.530 4.999 4.470 -0.002 0.000 0.265 197 S C -0.076 174.585 174.600 0.103 0.000 1.342 197 S CA -0.557 57.693 58.200 0.083 0.000 1.005 197 S CB 0.771 64.028 63.200 0.095 0.000 0.909 197 S HN 0.321 nan 8.310 nan 0.000 0.555 198 V N 1.304 121.166 119.914 -0.086 0.000 2.487 198 V HA 0.693 4.811 4.120 -0.002 0.000 0.298 198 V C 0.277 176.019 176.094 -0.585 0.000 1.028 198 V CA -0.722 61.431 62.300 -0.244 0.000 0.860 198 V CB 1.130 32.850 31.823 -0.171 0.000 0.991 198 V HN 1.181 nan 8.190 nan 0.000 0.427 199 A N 4.317 126.529 122.820 -1.014 0.000 2.302 199 A HA 0.607 4.926 4.320 -0.002 0.000 0.295 199 A C -0.084 176.871 177.584 -1.049 0.000 1.235 199 A CA -0.329 50.891 52.037 -1.362 0.000 0.876 199 A CB 0.579 18.266 19.000 -2.189 0.000 1.133 199 A HN 0.765 nan 8.150 nan 0.000 0.533 200 V N 4.634 124.189 119.914 -0.599 0.000 2.223 200 V HA -0.031 4.087 4.120 -0.002 0.000 0.249 200 V C 0.735 176.693 176.094 -0.227 0.000 1.233 200 V CA -0.046 62.060 62.300 -0.322 0.000 1.131 200 V CB -1.451 30.291 31.823 -0.134 0.000 1.298 200 V HN 1.092 nan 8.190 nan 0.000 0.498 201 W N 1.836 123.101 121.300 -0.058 0.000 2.325 201 W HA -0.245 4.414 4.660 -0.002 0.000 0.299 201 W C 2.591 179.064 176.519 -0.076 0.000 1.215 201 W CA 1.166 58.459 57.345 -0.087 0.000 1.244 201 W CB -0.416 28.983 29.460 -0.103 0.000 1.140 201 W HN 0.663 nan 8.180 nan 0.000 0.523 202 S N -0.572 115.216 115.700 0.147 0.000 2.507 202 S HA 0.009 4.478 4.470 -0.002 0.000 0.235 202 S C 1.740 176.371 174.600 0.052 0.000 0.988 202 S CA 1.030 59.277 58.200 0.079 0.000 0.944 202 S CB -0.612 62.615 63.200 0.044 0.000 0.762 202 S HN 0.267 nan 8.310 nan 0.000 0.526 203 G N 0.536 109.373 108.800 0.062 0.000 3.159 203 G HA2 0.365 4.324 3.960 -0.002 0.000 0.232 203 G HA3 0.365 4.324 3.960 -0.002 0.000 0.232 203 G C 0.092 175.074 174.900 0.136 0.000 1.116 203 G CA -0.254 44.897 45.100 0.085 0.000 0.767 203 G HN 0.391 nan 8.290 nan 0.000 0.547 204 V N 3.302 123.274 119.914 0.097 0.000 2.485 204 V HA 0.229 4.348 4.120 -0.002 0.000 0.287 204 V C -0.070 176.037 176.094 0.022 0.000 1.022 204 V CA -0.197 62.124 62.300 0.035 0.000 1.067 204 V CB -0.094 31.681 31.823 -0.079 0.000 0.967 204 V HN 0.650 nan 8.190 nan 0.000 0.479 205 N N 3.436 122.174 118.700 0.063 0.000 2.708 205 N HA 0.511 5.249 4.740 -0.002 0.000 0.257 205 N C -1.953 173.634 175.510 0.128 0.000 1.373 205 N CA -0.650 52.448 53.050 0.080 0.000 0.843 205 N CB 2.457 40.991 38.487 0.079 0.000 1.503 205 N HN 0.230 nan 8.380 nan 0.000 0.504 206 V N 0.650 120.632 119.914 0.112 0.000 2.483 206 V HA 0.629 4.747 4.120 -0.002 0.000 0.297 206 V C 0.753 176.914 176.094 0.112 0.000 1.027 206 V CA 0.035 62.413 62.300 0.131 0.000 0.855 206 V CB 0.597 32.472 31.823 0.086 0.000 0.995 206 V HN 1.177 nan 8.190 nan 0.000 0.424 207 A N 4.076 126.977 122.820 0.135 0.000 2.832 207 A HA -0.007 4.312 4.320 -0.002 0.000 0.280 207 A C 1.761 179.370 177.584 0.041 0.000 1.464 207 A CA 1.481 53.563 52.037 0.076 0.000 0.804 207 A CB -1.580 17.457 19.000 0.062 0.000 1.020 207 A HN 2.666 nan 8.150 nan 0.000 0.563 208 G N -3.864 104.955 108.800 0.032 0.000 2.176 208 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.253 208 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.253 208 G C 0.340 175.254 174.900 0.024 0.000 0.979 208 G CA 0.420 45.526 45.100 0.010 0.000 0.641 208 G HN 1.823 nan 8.290 nan 0.000 0.530 209 V N 2.003 121.941 119.914 0.040 0.000 2.389 209 V HA 0.544 4.663 4.120 -0.002 0.000 0.264 209 V C 1.142 177.262 176.094 0.044 0.000 1.049 209 V CA 0.334 62.658 62.300 0.040 0.000 0.932 209 V CB 1.322 33.173 31.823 0.046 0.000 1.011 209 V HN 0.672 nan 8.190 nan 0.000 0.475 210 S N 5.806 121.527 115.700 0.035 0.000 2.481 210 S HA 0.195 4.664 4.470 -0.002 0.000 0.282 210 S C 1.165 175.786 174.600 0.034 0.000 1.243 210 S CA -0.525 57.694 58.200 0.032 0.000 1.078 210 S CB 0.120 63.335 63.200 0.026 0.000 0.916 210 S HN 0.601 nan 8.310 nan 0.000 0.495 211 L N 4.192 125.430 121.223 0.024 0.000 2.141 211 L HA -0.106 4.233 4.340 -0.002 0.000 0.209 211 L C 2.768 179.651 176.870 0.021 0.000 1.094 211 L CA 1.183 56.044 54.840 0.035 0.000 0.763 211 L CB -0.532 41.526 42.059 -0.001 0.000 0.908 211 L HN 0.744 nan 8.230 nan 0.000 0.437 212 Q N 0.441 120.237 119.800 -0.008 0.000 2.119 212 Q HA -0.210 4.129 4.340 -0.002 0.000 0.201 212 Q C 2.018 178.030 176.000 0.019 0.000 0.972 212 Q CA 1.379 57.180 55.803 -0.002 0.000 0.847 212 Q CB 0.159 28.908 28.738 0.018 0.000 0.903 212 Q HN 0.505 nan 8.270 nan 0.000 0.433 213 E N 0.093 120.308 120.200 0.025 0.000 2.077 213 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 213 E C 2.045 178.665 176.600 0.032 0.000 0.989 213 E CA 1.066 57.482 56.400 0.026 0.000 0.800 213 E CB -0.027 29.688 29.700 0.024 0.000 0.746 213 E HN 0.398 nan 8.360 nan 0.000 0.452 214 L N 0.420 121.669 121.223 0.044 0.000 2.141 214 L HA -0.089 4.250 4.340 -0.002 0.000 0.209 214 L C 1.139 178.046 176.870 0.061 0.000 1.094 214 L CA 0.664 55.537 54.840 0.054 0.000 0.763 214 L CB -0.241 41.861 42.059 0.072 0.000 0.908 214 L HN 0.083 nan 8.230 nan 0.000 0.437 215 N N -0.491 118.252 118.700 0.071 0.000 2.664 215 N HA 0.191 4.930 4.740 -0.002 0.000 0.257 215 N C -2.181 173.351 175.510 0.037 0.000 1.108 215 N CA -1.938 51.156 53.050 0.074 0.000 0.822 215 N CB 1.362 39.940 38.487 0.151 0.000 1.199 215 N HN -0.222 nan 8.380 nan 0.000 0.529 216 P HA -0.015 nan 4.420 nan 0.000 0.228 216 P C -0.051 177.241 177.300 -0.013 0.000 1.151 216 P CA 1.047 64.150 63.100 0.005 0.000 0.770 216 P CB 0.356 32.060 31.700 0.008 0.000 0.786 217 E N -1.086 119.108 120.200 -0.009 0.000 2.479 217 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 217 E C 0.884 177.439 176.600 -0.075 0.000 1.049 217 E CA -0.293 56.089 56.400 -0.030 0.000 0.870 217 E CB -0.479 29.213 29.700 -0.013 0.000 0.944 217 E HN 0.262 nan 8.360 nan 0.000 0.492 218 M N 0.794 120.345 119.600 -0.082 0.000 2.286 218 M HA -0.003 4.476 4.480 -0.002 0.000 0.365 218 M C 0.860 176.792 176.300 -0.613 0.000 1.443 218 M CA 1.573 56.744 55.300 -0.215 0.000 0.951 218 M CB 0.104 32.529 32.600 -0.292 0.000 1.961 218 M HN 0.371 nan 8.290 nan 0.000 0.468 219 G N 2.550 110.840 108.800 -0.850 0.000 2.176 219 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.253 219 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.253 219 G C 0.114 174.819 174.900 -0.326 0.000 0.979 219 G CA 0.622 45.060 45.100 -1.103 0.000 0.641 219 G HN 1.139 nan 8.290 nan 0.000 0.530 220 T N -3.315 111.122 114.554 -0.196 0.000 2.888 220 T HA 0.610 4.959 4.350 -0.002 0.000 0.283 220 T C 0.744 175.424 174.700 -0.034 0.000 1.013 220 T CA 0.439 62.498 62.100 -0.069 0.000 0.938 220 T CB 1.417 70.256 68.868 -0.049 0.000 1.298 220 T HN -0.167 nan 8.240 nan 0.000 0.580 221 D N -0.074 120.320 120.400 -0.010 0.000 2.347 221 D HA 0.056 4.695 4.640 -0.002 0.000 0.213 221 D C 0.331 176.626 176.300 -0.009 0.000 0.985 221 D CA 0.591 54.590 54.000 -0.002 0.000 0.879 221 D CB -0.091 40.712 40.800 0.006 0.000 0.919 221 D HN 0.454 nan 8.370 nan 0.000 0.526 222 N N 1.188 119.879 118.700 -0.015 0.000 3.040 222 N HA 0.042 4.781 4.740 -0.002 0.000 0.305 222 N C -1.650 173.849 175.510 -0.018 0.000 1.611 222 N CA -0.279 52.763 53.050 -0.014 0.000 1.049 222 N CB 0.224 38.705 38.487 -0.010 0.000 1.342 222 N HN -0.195 nan 8.380 nan 0.000 0.497 223 D N -1.036 119.351 120.400 -0.023 0.000 2.505 223 D HA 0.262 4.901 4.640 -0.002 0.000 0.249 223 D C 1.013 177.292 176.300 -0.036 0.000 1.082 223 D CA -0.419 53.567 54.000 -0.024 0.000 0.839 223 D CB 1.611 42.396 40.800 -0.026 0.000 1.317 223 D HN 0.237 nan 8.370 nan 0.000 0.497 224 S N 3.315 118.993 115.700 -0.036 0.000 2.348 224 S HA -0.149 4.320 4.470 -0.002 0.000 0.221 224 S C 0.531 175.082 174.600 -0.082 0.000 1.033 224 S CA 0.799 58.970 58.200 -0.049 0.000 1.010 224 S CB -0.344 62.833 63.200 -0.038 0.000 0.891 224 S HN 0.700 nan 8.310 nan 0.000 0.442 225 E N -0.239 119.881 120.200 -0.134 0.000 2.762 225 E HA 0.427 4.776 4.350 -0.002 0.000 0.384 225 E C -1.165 175.202 176.600 -0.389 0.000 1.086 225 E CA -0.587 55.695 56.400 -0.197 0.000 0.769 225 E CB -0.318 29.286 29.700 -0.161 0.000 1.560 225 E HN 0.172 nan 8.360 nan 0.000 0.384 226 N N 1.501 119.911 118.700 -0.482 0.000 3.624 226 N HA 0.024 4.763 4.740 -0.002 0.000 0.131 226 N C -0.383 175.043 175.510 -0.140 0.000 0.987 226 N CA -0.230 52.684 53.050 -0.226 0.000 2.687 226 N CB -0.648 37.756 38.487 -0.139 0.000 1.443 226 N HN 0.524 nan 8.380 nan 0.000 0.765 227 W N 1.300 122.560 121.300 -0.068 0.000 2.272 227 W HA -0.377 4.282 4.660 -0.002 0.000 0.344 227 W C 2.337 178.906 176.519 0.083 0.000 1.390 227 W CA 2.118 59.434 57.345 -0.049 0.000 1.331 227 W CB -0.289 28.922 29.460 -0.415 0.000 1.103 227 W HN 0.297 nan 8.180 nan 0.000 0.470 228 K N 0.557 121.074 120.400 0.196 0.000 2.127 228 K HA -0.295 4.023 4.320 -0.002 0.000 0.212 228 K C 1.609 178.398 176.600 0.314 0.000 1.050 228 K CA 2.377 58.844 56.287 0.300 0.000 0.929 228 K CB -0.446 32.143 32.500 0.147 0.000 0.715 228 K HN 0.281 nan 8.250 nan 0.000 0.457 229 E N -0.644 119.675 120.200 0.200 0.000 2.153 229 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 229 E C 1.900 178.632 176.600 0.220 0.000 0.988 229 E CA 1.298 57.789 56.400 0.152 0.000 0.811 229 E CB 0.014 29.758 29.700 0.074 0.000 0.746 229 E HN 0.113 nan 8.360 nan 0.000 0.466 230 V N 0.924 121.044 119.914 0.343 0.000 2.343 230 V HA -0.265 3.854 4.120 -0.002 0.000 0.247 230 V C 2.294 178.668 176.094 0.468 0.000 1.051 230 V CA 2.147 64.717 62.300 0.450 0.000 1.036 230 V CB -0.558 31.677 31.823 0.687 0.000 0.654 230 V HN 0.345 nan 8.190 nan 0.000 0.451 231 H N 0.890 120.184 119.070 0.373 0.000 2.389 231 H HA -0.137 4.418 4.556 -0.002 0.000 0.299 231 H C 2.255 177.641 175.328 0.097 0.000 1.081 231 H CA 2.181 58.294 56.048 0.110 0.000 1.345 231 H CB -0.178 29.651 29.762 0.111 0.000 1.393 231 H HN 0.386 nan 8.280 nan 0.000 0.520 232 K N -0.122 120.311 120.400 0.055 0.000 2.063 232 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 232 K C 2.238 178.856 176.600 0.030 0.000 1.048 232 K CA 1.691 57.956 56.287 -0.036 0.000 0.928 232 K CB -0.107 32.406 32.500 0.020 0.000 0.713 232 K HN 0.322 nan 8.250 nan 0.000 0.442 233 M N 0.410 120.072 119.600 0.104 0.000 2.117 233 M HA -0.176 4.303 4.480 -0.002 0.000 0.262 233 M C 2.146 178.522 176.300 0.126 0.000 1.065 233 M CA 1.308 56.680 55.300 0.120 0.000 1.114 233 M CB -0.108 32.583 32.600 0.151 0.000 1.361 233 M HN 0.007 nan 8.290 nan 0.000 0.408 234 V N -0.357 119.649 119.914 0.153 0.000 2.287 234 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 234 V C 2.316 178.448 176.094 0.065 0.000 1.053 234 V CA 1.712 64.095 62.300 0.138 0.000 1.027 234 V CB -0.684 31.237 31.823 0.163 0.000 0.646 234 V HN 0.277 nan 8.190 nan 0.000 0.447 235 V N -0.233 119.689 119.914 0.013 0.000 2.332 235 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 235 V C 2.494 178.628 176.094 0.068 0.000 1.055 235 V CA 1.964 64.255 62.300 -0.015 0.000 1.038 235 V CB -0.569 31.188 31.823 -0.110 0.000 0.651 235 V HN 0.561 nan 8.190 nan 0.000 0.450 236 E N 0.183 120.447 120.200 0.107 0.000 2.435 236 E HA -0.061 4.287 4.350 -0.002 0.000 0.195 236 E C 2.415 179.111 176.600 0.159 0.000 1.029 236 E CA 1.054 57.585 56.400 0.218 0.000 0.865 236 E CB -0.194 29.589 29.700 0.138 0.000 0.833 236 E HN 0.797 nan 8.360 nan 0.000 0.510 237 S N 1.229 116.971 115.700 0.069 0.000 2.370 237 S HA -0.178 4.291 4.470 -0.002 0.000 0.226 237 S C 2.269 176.861 174.600 -0.013 0.000 1.033 237 S CA 1.227 59.454 58.200 0.045 0.000 1.011 237 S CB -0.341 62.895 63.200 0.060 0.000 0.852 237 S HN 0.249 nan 8.310 nan 0.000 0.457 238 A N 1.045 123.790 122.820 -0.126 0.000 1.902 238 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 238 A C 2.049 179.529 177.584 -0.174 0.000 1.181 238 A CA 1.513 53.429 52.037 -0.201 0.000 0.623 238 A CB -1.235 17.546 19.000 -0.364 0.000 0.818 238 A HN 0.677 nan 8.150 nan 0.000 0.443 239 Y N 0.008 120.302 120.300 -0.009 0.000 2.181 239 Y HA -0.188 4.361 4.550 -0.002 0.000 0.288 239 Y C 2.546 178.440 175.900 -0.010 0.000 1.146 239 Y CA 1.555 59.648 58.100 -0.011 0.000 1.164 239 Y CB -0.270 38.182 38.460 -0.014 0.000 0.982 239 Y HN 0.396 nan 8.280 nan 0.000 0.515 240 E N -0.221 120.067 120.200 0.146 0.000 2.072 240 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 240 E C 2.250 178.871 176.600 0.035 0.000 0.985 240 E CA 1.478 57.926 56.400 0.082 0.000 0.801 240 E CB -0.233 29.510 29.700 0.071 0.000 0.750 240 E HN 0.215 nan 8.360 nan 0.000 0.452 241 V N 1.404 121.324 119.914 0.011 0.000 2.358 241 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 241 V C 2.239 178.295 176.094 -0.064 0.000 1.047 241 V CA 1.420 63.702 62.300 -0.031 0.000 1.035 241 V CB -0.379 31.420 31.823 -0.041 0.000 0.658 241 V HN 0.258 nan 8.190 nan 0.000 0.452 242 I N -0.196 120.351 120.570 -0.039 0.000 2.208 242 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 242 I C 2.624 178.729 176.117 -0.021 0.000 1.097 242 I CA 1.750 63.029 61.300 -0.034 0.000 1.363 242 I CB -0.402 37.608 38.000 0.016 0.000 1.051 242 I HN 0.251 nan 8.210 nan 0.000 0.413 243 K N 0.898 121.306 120.400 0.014 0.000 2.147 243 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 243 K C 2.059 178.651 176.600 -0.013 0.000 1.049 243 K CA 1.353 57.648 56.287 0.014 0.000 0.936 243 K CB 0.024 32.542 32.500 0.030 0.000 0.722 243 K HN 0.322 nan 8.250 nan 0.000 0.446 244 L N 0.212 121.416 121.223 -0.032 0.000 2.127 244 L HA -0.092 4.247 4.340 -0.002 0.000 0.203 244 L C 1.907 178.729 176.870 -0.080 0.000 1.080 244 L CA 1.199 56.013 54.840 -0.043 0.000 0.768 244 L CB -0.056 41.983 42.059 -0.033 0.000 0.924 244 L HN 0.122 nan 8.230 nan 0.000 0.444 245 K N -1.381 118.924 120.400 -0.158 0.000 2.438 245 K HA 0.409 4.728 4.320 -0.002 0.000 0.206 245 K C 1.035 177.384 176.600 -0.417 0.000 1.081 245 K CA 0.514 56.642 56.287 -0.265 0.000 1.053 245 K CB 1.278 33.577 32.500 -0.335 0.000 0.908 245 K HN 0.091 nan 8.250 nan 0.000 0.556 246 G N 0.879 109.523 108.800 -0.259 0.000 2.234 246 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.235 246 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.235 246 G C -0.161 174.740 174.900 0.002 0.000 0.997 246 G CA 0.474 45.516 45.100 -0.096 0.000 0.623 246 G HN 0.532 nan 8.290 nan 0.000 0.514 247 Y N -2.048 118.233 120.300 -0.031 0.000 2.852 247 Y HA 0.649 5.198 4.550 -0.002 0.000 0.350 247 Y C -0.337 175.515 175.900 -0.079 0.000 1.272 247 Y CA -0.569 57.498 58.100 -0.057 0.000 1.086 247 Y CB 0.271 38.685 38.460 -0.076 0.000 1.408 247 Y HN 0.892 nan 8.280 nan 0.000 0.447 248 T N -0.751 113.883 114.554 0.134 0.000 2.907 248 T HA 0.632 4.981 4.350 -0.002 0.000 0.292 248 T C -0.559 174.160 174.700 0.032 0.000 1.043 248 T CA 0.085 62.203 62.100 0.031 0.000 1.003 248 T CB 2.138 71.002 68.868 -0.007 0.000 1.084 248 T HN 1.293 nan 8.240 nan 0.000 0.483 249 N N 0.033 118.644 118.700 -0.149 0.000 2.143 249 N HA -0.002 4.737 4.740 -0.002 0.000 0.294 249 N C 1.003 176.343 175.510 -0.283 0.000 0.929 249 N CA -0.163 52.702 53.050 -0.310 0.000 0.723 249 N CB -0.519 37.654 38.487 -0.524 0.000 1.981 249 N HN 0.694 nan 8.380 nan 0.000 0.854 250 W N 2.246 123.581 121.300 0.058 0.000 2.355 250 W HA 0.212 4.870 4.660 -0.002 0.000 0.309 250 W C 2.720 179.243 176.519 0.007 0.000 1.206 250 W CA 1.544 58.904 57.345 0.025 0.000 1.284 250 W CB -0.274 29.193 29.460 0.012 0.000 1.145 250 W HN 0.271 nan 8.180 nan 0.000 0.502 251 A N 0.371 123.304 122.820 0.188 0.000 1.873 251 A HA -0.193 4.126 4.320 -0.002 0.000 0.215 251 A C 1.902 179.525 177.584 0.064 0.000 1.186 251 A CA 1.734 53.832 52.037 0.101 0.000 0.616 251 A CB -0.974 18.060 19.000 0.056 0.000 0.823 251 A HN 0.270 nan 8.150 nan 0.000 0.442 252 I N 0.329 120.918 120.570 0.033 0.000 2.361 252 I HA -0.116 4.052 4.170 -0.002 0.000 0.251 252 I C 2.223 178.348 176.117 0.013 0.000 1.133 252 I CA 1.540 62.842 61.300 0.003 0.000 1.413 252 I CB -0.647 37.338 38.000 -0.026 0.000 1.073 252 I HN 0.212 nan 8.210 nan 0.000 0.424 253 G N 0.449 109.271 108.800 0.036 0.000 2.421 253 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.216 253 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.216 253 G C 1.688 176.630 174.900 0.070 0.000 1.171 253 G CA 1.013 46.148 45.100 0.057 0.000 0.775 253 G HN 0.453 nan 8.290 nan 0.000 0.543 254 L N 0.558 121.837 121.223 0.093 0.000 2.046 254 L HA -0.091 4.247 4.340 -0.002 0.000 0.208 254 L C 3.120 180.021 176.870 0.051 0.000 1.077 254 L CA 1.285 56.171 54.840 0.076 0.000 0.747 254 L CB -0.413 41.696 42.059 0.083 0.000 0.896 254 L HN 0.350 nan 8.230 nan 0.000 0.432 255 S N -0.445 115.279 115.700 0.041 0.000 2.356 255 S HA -0.161 4.307 4.470 -0.002 0.000 0.223 255 S C 1.969 176.570 174.600 0.000 0.000 1.032 255 S CA 1.435 59.649 58.200 0.025 0.000 1.005 255 S CB -0.135 63.072 63.200 0.011 0.000 0.867 255 S HN 0.183 nan 8.310 nan 0.000 0.449 256 V N 2.020 121.932 119.914 -0.002 0.000 2.358 256 V HA -0.110 4.009 4.120 -0.002 0.000 0.246 256 V C 2.830 178.916 176.094 -0.012 0.000 1.047 256 V CA 1.723 64.014 62.300 -0.015 0.000 1.035 256 V CB -1.288 30.530 31.823 -0.008 0.000 0.658 256 V HN 0.610 nan 8.190 nan 0.000 0.452 257 A N 0.168 122.994 122.820 0.011 0.000 1.933 257 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 257 A C 2.027 179.617 177.584 0.011 0.000 1.175 257 A CA 2.171 54.218 52.037 0.017 0.000 0.628 257 A CB -0.687 18.334 19.000 0.036 0.000 0.814 257 A HN 0.636 nan 8.150 nan 0.000 0.444 258 D N -0.084 120.324 120.400 0.014 0.000 2.117 258 D HA -0.135 4.503 4.640 -0.002 0.000 0.197 258 D C 1.789 178.055 176.300 -0.057 0.000 0.987 258 D CA 1.419 55.440 54.000 0.035 0.000 0.829 258 D CB -0.224 40.625 40.800 0.081 0.000 0.961 258 D HN 0.445 nan 8.370 nan 0.000 0.460 259 L N -0.046 121.073 121.223 -0.174 0.000 2.056 259 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 259 L C 2.647 179.434 176.870 -0.139 0.000 1.078 259 L CA 0.694 55.339 54.840 -0.324 0.000 0.749 259 L CB -0.409 41.502 42.059 -0.246 0.000 0.901 259 L HN 0.134 nan 8.230 nan 0.000 0.433 260 I N -0.104 120.429 120.570 -0.062 0.000 2.286 260 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 260 I C 2.665 178.784 176.117 0.003 0.000 1.115 260 I CA 1.308 62.597 61.300 -0.018 0.000 1.392 260 I CB -0.226 37.772 38.000 -0.003 0.000 1.065 260 I HN 0.362 nan 8.210 nan 0.000 0.418 261 E N 0.783 120.990 120.200 0.012 0.000 2.051 261 E HA -0.208 4.140 4.350 -0.002 0.000 0.192 261 E C 2.259 178.891 176.600 0.053 0.000 0.991 261 E CA 1.597 58.020 56.400 0.037 0.000 0.799 261 E CB 0.090 29.821 29.700 0.051 0.000 0.748 261 E HN 0.334 nan 8.360 nan 0.000 0.449 262 S N 0.196 115.937 115.700 0.068 0.000 2.370 262 S HA -0.173 4.296 4.470 -0.002 0.000 0.226 262 S C 1.910 176.556 174.600 0.077 0.000 1.033 262 S CA 1.575 59.843 58.200 0.113 0.000 1.011 262 S CB -0.145 63.185 63.200 0.217 0.000 0.852 262 S HN 0.330 nan 8.310 nan 0.000 0.457 263 M N 0.385 120.012 119.600 0.045 0.000 2.160 263 M HA 0.073 4.552 4.480 -0.002 0.000 0.264 263 M C 1.955 178.280 176.300 0.042 0.000 1.073 263 M CA 1.158 56.485 55.300 0.044 0.000 1.142 263 M CB -0.497 32.122 32.600 0.032 0.000 1.358 263 M HN 0.219 nan 8.290 nan 0.000 0.422 264 L N 0.002 121.246 121.223 0.034 0.000 2.201 264 L HA -0.152 4.187 4.340 -0.002 0.000 0.212 264 L C 1.902 178.792 176.870 0.034 0.000 1.105 264 L CA 0.731 55.590 54.840 0.032 0.000 0.775 264 L CB -0.514 41.561 42.059 0.027 0.000 0.913 264 L HN 0.214 nan 8.230 nan 0.000 0.440 265 K N -0.225 120.199 120.400 0.039 0.000 2.374 265 K HA 0.047 4.366 4.320 -0.002 0.000 0.196 265 K C 0.307 176.932 176.600 0.042 0.000 1.023 265 K CA -0.057 56.254 56.287 0.039 0.000 1.103 265 K CB -0.465 32.061 32.500 0.043 0.000 0.848 265 K HN 0.283 nan 8.250 nan 0.000 0.528 266 N N 1.367 120.094 118.700 0.045 0.000 2.727 266 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 266 N C 0.231 175.769 175.510 0.048 0.000 1.048 266 N CA -0.035 53.042 53.050 0.045 0.000 0.714 266 N CB -0.818 37.691 38.487 0.036 0.000 0.959 266 N HN 0.179 nan 8.380 nan 0.000 0.544 267 L N -0.391 120.868 121.223 0.061 0.000 2.341 267 L HA 0.047 4.386 4.340 -0.002 0.000 0.214 267 L C 1.159 178.066 176.870 0.062 0.000 1.115 267 L CA 0.592 55.469 54.840 0.062 0.000 0.820 267 L CB -0.170 41.935 42.059 0.076 0.000 0.944 267 L HN 0.244 nan 8.230 nan 0.000 0.452 268 S N 0.634 116.378 115.700 0.073 0.000 3.711 268 S HA -0.164 4.304 4.470 -0.002 0.000 0.374 268 S C 0.414 175.058 174.600 0.072 0.000 0.969 268 S CA 0.507 58.748 58.200 0.068 0.000 1.198 268 S CB -1.070 62.154 63.200 0.041 0.000 0.903 268 S HN 0.421 nan 8.310 nan 0.000 0.493 269 R N 0.112 120.676 120.500 0.107 0.000 2.532 269 R HA 0.591 4.930 4.340 -0.002 0.000 0.272 269 R C 0.517 176.845 176.300 0.047 0.000 1.032 269 R CA -0.557 55.578 56.100 0.058 0.000 1.089 269 R CB 0.662 30.995 30.300 0.056 0.000 1.098 269 R HN 0.373 nan 8.270 nan 0.000 0.526 270 I N 2.145 122.693 120.570 -0.037 0.000 2.365 270 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 270 I C -0.434 175.645 176.117 -0.064 0.000 1.004 270 I CA -0.320 61.008 61.300 0.046 0.000 1.311 270 I CB 1.027 39.097 38.000 0.117 0.000 1.401 270 I HN 0.495 nan 8.210 nan 0.000 0.491 271 H N 5.438 124.672 119.070 0.275 0.000 2.894 271 H HA 0.342 4.897 4.556 -0.002 0.000 0.367 271 H C -2.554 172.968 175.328 0.324 0.000 1.144 271 H CA -1.706 54.502 56.048 0.267 0.000 1.180 271 H CB 2.147 31.995 29.762 0.144 0.000 1.758 271 H HN 0.327 nan 8.280 nan 0.000 0.541 272 P HA 0.085 nan 4.420 nan 0.000 0.274 272 P C -0.760 176.680 177.300 0.233 0.000 1.470 272 P CA -0.310 63.022 63.100 0.386 0.000 1.001 272 P CB 0.359 32.313 31.700 0.424 0.000 1.332 273 V N 0.279 120.305 119.914 0.187 0.000 3.126 273 V HA 0.646 4.765 4.120 -0.002 0.000 0.314 273 V C 0.098 176.261 176.094 0.116 0.000 1.138 273 V CA -1.286 61.093 62.300 0.132 0.000 1.034 273 V CB 1.765 33.656 31.823 0.112 0.000 1.075 273 V HN 0.289 nan 8.190 nan 0.000 0.442 274 S N 0.889 116.662 115.700 0.121 0.000 2.474 274 S HA 0.582 5.051 4.470 -0.002 0.000 0.276 274 S C -0.146 174.563 174.600 0.181 0.000 1.227 274 S CA 0.293 58.588 58.200 0.159 0.000 1.050 274 S CB -0.123 63.196 63.200 0.199 0.000 0.939 274 S HN 1.245 nan 8.310 nan 0.000 0.490 275 T N 4.420 119.004 114.554 0.049 0.000 2.838 275 T HA 0.413 4.762 4.350 -0.002 0.000 0.292 275 T C -0.856 173.414 174.700 -0.716 0.000 1.113 275 T CA -0.736 61.246 62.100 -0.197 0.000 1.008 275 T CB 1.120 69.901 68.868 -0.145 0.000 1.259 275 T HN 0.600 nan 8.240 nan 0.000 0.520 276 M N 3.860 122.726 119.600 -1.223 0.000 2.220 276 M HA 0.262 4.741 4.480 -0.002 0.000 0.343 276 M C 0.706 176.671 176.300 -0.558 0.000 1.470 276 M CA -0.106 54.411 55.300 -1.305 0.000 1.161 276 M CB 0.323 32.099 32.600 -1.374 0.000 1.737 276 M HN 0.569 nan 8.290 nan 0.000 0.464 277 V N 2.849 122.544 119.914 -0.366 0.000 3.271 277 V HA 0.296 4.415 4.120 -0.002 0.000 0.327 277 V C 0.668 176.668 176.094 -0.157 0.000 1.389 277 V CA -0.502 61.679 62.300 -0.198 0.000 1.156 277 V CB -0.656 31.110 31.823 -0.094 0.000 1.103 277 V HN 0.817 nan 8.190 nan 0.000 0.453 278 K N 1.507 121.803 120.400 -0.174 0.000 2.511 278 K HA 0.328 4.647 4.320 -0.002 0.000 0.280 278 K C 1.348 177.872 176.600 -0.127 0.000 1.008 278 K CA 1.366 57.568 56.287 -0.141 0.000 1.050 278 K CB -0.006 32.428 32.500 -0.110 0.000 0.889 278 K HN 0.906 nan 8.250 nan 0.000 0.484 279 G N 3.230 111.959 108.800 -0.119 0.000 2.176 279 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.253 279 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.253 279 G C -0.054 174.755 174.900 -0.151 0.000 0.979 279 G CA 0.336 45.366 45.100 -0.117 0.000 0.641 279 G HN 0.535 nan 8.290 nan 0.000 0.530 280 M N -0.924 118.578 119.600 -0.163 0.000 2.336 280 M HA 0.542 5.021 4.480 -0.002 0.000 0.342 280 M C 0.712 176.914 176.300 -0.164 0.000 1.128 280 M CA -0.936 54.194 55.300 -0.283 0.000 1.016 280 M CB 1.068 33.504 32.600 -0.273 0.000 1.665 280 M HN 0.256 nan 8.290 nan 0.000 0.445 281 Y N 0.741 121.002 120.300 -0.065 0.000 3.721 281 Y HA -0.257 4.292 4.550 -0.002 0.000 0.218 281 Y C 1.244 177.113 175.900 -0.052 0.000 1.188 281 Y CA 0.925 58.992 58.100 -0.055 0.000 1.607 281 Y CB -2.335 36.093 38.460 -0.054 0.000 1.496 281 Y HN 1.163 nan 8.280 nan 0.000 0.626 282 G N -0.312 108.496 108.800 0.013 0.000 2.143 282 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.248 282 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.248 282 G C -0.000 174.886 174.900 -0.022 0.000 0.991 282 G CA 0.021 45.118 45.100 -0.005 0.000 0.689 282 G HN 0.521 nan 8.290 nan 0.000 0.522 283 I N 0.610 121.161 120.570 -0.031 0.000 2.371 283 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 283 I C 1.304 177.344 176.117 -0.129 0.000 1.028 283 I CA -0.292 60.966 61.300 -0.071 0.000 1.345 283 I CB 1.069 39.038 38.000 -0.051 0.000 1.407 283 I HN 0.206 nan 8.210 nan 0.000 0.501 284 E N 3.838 123.930 120.200 -0.181 0.000 2.415 284 E HA 0.083 4.431 4.350 -0.002 0.000 0.197 284 E C -0.172 176.241 176.600 -0.311 0.000 1.007 284 E CA 0.225 56.504 56.400 -0.202 0.000 0.890 284 E CB 0.311 29.913 29.700 -0.163 0.000 0.891 284 E HN 0.643 nan 8.360 nan 0.000 0.496 285 N N 0.545 118.945 118.700 -0.501 0.000 2.531 285 N HA 0.125 4.864 4.740 -0.002 0.000 0.290 285 N C -0.657 174.561 175.510 -0.487 0.000 1.257 285 N CA -0.623 51.970 53.050 -0.762 0.000 0.863 285 N CB 1.020 38.332 38.487 -1.959 0.000 1.320 285 N HN -0.098 nan 8.380 nan 0.000 0.538 286 E N 0.511 120.514 120.200 -0.328 0.000 2.975 286 E HA 0.043 4.392 4.350 -0.002 0.000 0.301 286 E C -0.570 176.149 176.600 0.198 0.000 1.554 286 E CA -0.046 56.410 56.400 0.093 0.000 1.716 286 E CB -0.155 29.849 29.700 0.507 0.000 1.365 286 E HN 0.171 nan 8.360 nan 0.000 0.469 287 V N 1.469 121.402 119.914 0.031 0.000 2.614 287 V HA 0.069 4.188 4.120 -0.002 0.000 0.291 287 V C 0.099 176.283 176.094 0.150 0.000 1.049 287 V CA 0.256 62.647 62.300 0.153 0.000 1.038 287 V CB 0.241 32.099 31.823 0.058 0.000 0.980 287 V HN 0.265 nan 8.190 nan 0.000 0.481 288 F N 6.122 126.110 119.950 0.065 0.000 2.436 288 F HA 0.746 5.272 4.527 -0.002 0.000 0.340 288 F C -0.071 175.761 175.800 0.055 0.000 1.113 288 F CA -0.644 57.391 58.000 0.059 0.000 1.022 288 F CB 1.626 40.688 39.000 0.103 0.000 1.128 288 F HN 0.384 nan 8.300 nan 0.000 0.466 289 L N -0.402 120.911 121.223 0.150 0.000 2.892 289 L HA 0.584 4.923 4.340 -0.002 0.000 0.269 289 L C -0.891 176.033 176.870 0.090 0.000 1.058 289 L CA -1.059 53.856 54.840 0.125 0.000 0.923 289 L CB 1.113 43.226 42.059 0.091 0.000 1.518 289 L HN 0.193 nan 8.230 nan 0.000 0.402 290 S N 0.847 116.604 115.700 0.095 0.000 2.545 290 S HA 0.865 5.334 4.470 -0.002 0.000 0.275 290 S C -0.357 174.288 174.600 0.075 0.000 1.299 290 S CA -0.328 57.930 58.200 0.096 0.000 1.048 290 S CB 0.125 63.397 63.200 0.121 0.000 0.938 290 S HN 0.506 nan 8.310 nan 0.000 0.496 291 L N 3.248 124.515 121.223 0.074 0.000 2.359 291 L HA 0.501 4.840 4.340 -0.002 0.000 0.256 291 L C -2.662 174.247 176.870 0.065 0.000 1.026 291 L CA -2.858 52.012 54.840 0.049 0.000 0.828 291 L CB 2.239 44.320 42.059 0.036 0.000 1.406 291 L HN 0.330 nan 8.230 nan 0.000 0.413 292 P HA 0.114 nan 4.420 nan 0.000 0.271 292 P C -1.200 176.092 177.300 -0.014 0.000 1.233 292 P CA -0.178 62.881 63.100 -0.069 0.000 0.764 292 P CB 0.302 31.678 31.700 -0.539 0.000 0.825 293 C N 4.510 123.861 119.300 0.086 0.000 2.614 293 C HA 0.508 4.967 4.460 -0.002 0.000 0.320 293 C C 0.456 175.510 174.990 0.106 0.000 1.200 293 C CA -0.693 58.367 59.018 0.071 0.000 1.700 293 C CB 1.243 29.035 27.740 0.085 0.000 2.275 293 C HN 0.477 nan 8.230 nan 0.000 0.492 294 I N 2.775 123.387 120.570 0.071 0.000 2.325 294 I HA 0.337 4.506 4.170 -0.002 0.000 0.291 294 I C -0.444 175.737 176.117 0.107 0.000 1.019 294 I CA 0.210 61.559 61.300 0.082 0.000 1.302 294 I CB 0.406 38.427 38.000 0.036 0.000 1.401 294 I HN 0.357 nan 8.210 nan 0.000 0.485 295 L N 7.274 128.591 121.223 0.156 0.000 2.341 295 L HA 0.507 4.846 4.340 -0.002 0.000 0.278 295 L C -0.467 176.470 176.870 0.112 0.000 1.005 295 L CA -0.578 54.347 54.840 0.141 0.000 0.818 295 L CB 1.552 43.715 42.059 0.173 0.000 1.259 295 L HN 0.723 nan 8.230 nan 0.000 0.418 296 N N 1.648 120.398 118.700 0.084 0.000 3.574 296 N HA 0.355 5.093 4.740 -0.002 0.000 0.340 296 N C 0.275 175.823 175.510 0.064 0.000 1.650 296 N CA -0.166 52.925 53.050 0.068 0.000 0.762 296 N CB 0.580 39.099 38.487 0.053 0.000 2.206 296 N HN 0.329 nan 8.380 nan 0.000 0.621 297 A N -0.880 121.973 122.820 0.055 0.000 2.067 297 A HA -0.018 4.300 4.320 -0.002 0.000 0.219 297 A C 1.557 179.184 177.584 0.071 0.000 1.158 297 A CA 0.954 53.024 52.037 0.055 0.000 0.661 297 A CB -0.576 18.451 19.000 0.045 0.000 0.801 297 A HN 0.428 nan 8.150 nan 0.000 0.452 298 R N -0.833 119.717 120.500 0.082 0.000 2.275 298 R HA 0.212 4.551 4.340 -0.002 0.000 0.199 298 R C 1.306 177.739 176.300 0.221 0.000 0.989 298 R CA 0.745 56.926 56.100 0.135 0.000 1.016 298 R CB -0.946 29.401 30.300 0.079 0.000 0.918 298 R HN 0.705 nan 8.270 nan 0.000 0.473 299 G N 0.412 109.301 108.800 0.147 0.000 2.545 299 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.211 299 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.211 299 G C -1.320 173.659 174.900 0.131 0.000 1.167 299 G CA -0.264 44.920 45.100 0.141 0.000 1.151 299 G HN 0.195 nan 8.290 nan 0.000 0.581 300 L N 2.664 123.977 121.223 0.150 0.000 2.288 300 L HA 0.680 5.018 4.340 -0.002 0.000 0.283 300 L C 1.750 178.685 176.870 0.107 0.000 1.072 300 L CA 1.083 55.992 54.840 0.114 0.000 0.862 300 L CB 0.023 42.139 42.059 0.095 0.000 1.245 300 L HN 1.110 nan 8.230 nan 0.000 0.432 301 T N -0.389 114.194 114.554 0.049 0.000 3.037 301 T HA 0.278 4.627 4.350 -0.002 0.000 0.252 301 T C 0.699 175.380 174.700 -0.032 0.000 1.073 301 T CA 0.273 62.359 62.100 -0.023 0.000 1.091 301 T CB 0.024 68.866 68.868 -0.044 0.000 0.935 301 T HN 0.498 nan 8.240 nan 0.000 0.488 302 S N -0.110 115.584 115.700 -0.011 0.000 2.556 302 S HA 0.700 5.169 4.470 -0.002 0.000 0.271 302 S C -1.193 173.393 174.600 -0.023 0.000 1.135 302 S CA -0.778 57.407 58.200 -0.026 0.000 0.858 302 S CB 2.461 65.644 63.200 -0.028 0.000 1.114 302 S HN 0.195 nan 8.310 nan 0.000 0.468 303 V N 2.692 122.579 119.914 -0.045 0.000 2.628 303 V HA 0.513 4.632 4.120 -0.002 0.000 0.306 303 V C -0.656 175.397 176.094 -0.068 0.000 1.045 303 V CA -0.856 61.413 62.300 -0.052 0.000 0.905 303 V CB 1.663 33.447 31.823 -0.065 0.000 0.997 303 V HN 0.722 nan 8.190 nan 0.000 0.436 304 I N 3.114 123.635 120.570 -0.082 0.000 2.352 304 I HA 0.249 4.418 4.170 -0.002 0.000 0.290 304 I C 0.446 176.514 176.117 -0.082 0.000 1.036 304 I CA -0.068 61.169 61.300 -0.106 0.000 1.336 304 I CB 0.364 38.258 38.000 -0.177 0.000 1.407 304 I HN 0.691 nan 8.210 nan 0.000 0.497 305 N N 6.702 125.353 118.700 -0.081 0.000 2.431 305 N HA 0.156 4.895 4.740 -0.002 0.000 0.265 305 N C -0.244 175.252 175.510 -0.023 0.000 1.184 305 N CA -0.208 52.801 53.050 -0.068 0.000 0.943 305 N CB 0.799 39.227 38.487 -0.098 0.000 1.080 305 N HN 0.539 nan 8.380 nan 0.000 0.477 306 Q N 1.214 121.064 119.800 0.083 0.000 2.240 306 Q HA 0.291 4.629 4.340 -0.002 0.000 0.260 306 Q C -0.367 175.686 176.000 0.088 0.000 1.018 306 Q CA -0.777 55.048 55.803 0.037 0.000 0.898 306 Q CB 1.781 30.502 28.738 -0.028 0.000 1.301 306 Q HN 0.348 nan 8.270 nan 0.000 0.469 307 K N 1.922 122.336 120.400 0.022 0.000 2.457 307 K HA 0.290 4.609 4.320 -0.002 0.000 0.226 307 K C -0.961 175.644 176.600 0.008 0.000 1.114 307 K CA -0.129 56.175 56.287 0.028 0.000 1.089 307 K CB -0.086 32.416 32.500 0.003 0.000 1.739 307 K HN 0.497 nan 8.250 nan 0.000 0.473 308 L N 3.194 124.421 121.223 0.007 0.000 2.426 308 L HA 0.150 4.488 4.340 -0.002 0.000 0.271 308 L C 0.729 177.583 176.870 -0.026 0.000 1.169 308 L CA -0.387 54.415 54.840 -0.064 0.000 0.836 308 L CB 0.365 42.302 42.059 -0.203 0.000 1.112 308 L HN 0.241 nan 8.230 nan 0.000 0.465 309 K N 1.760 122.149 120.400 -0.019 0.000 2.336 309 K HA -0.010 4.309 4.320 -0.002 0.000 0.262 309 K C 0.680 177.280 176.600 -0.000 0.000 0.992 309 K CA -0.167 56.123 56.287 0.005 0.000 0.927 309 K CB 0.411 32.927 32.500 0.028 0.000 0.956 309 K HN 0.441 nan 8.250 nan 0.000 0.495 310 D N 0.838 121.245 120.400 0.012 0.000 2.123 310 D HA -0.189 4.449 4.640 -0.002 0.000 0.196 310 D C 1.308 177.615 176.300 0.011 0.000 0.992 310 D CA 1.428 55.436 54.000 0.012 0.000 0.833 310 D CB -0.030 40.780 40.800 0.017 0.000 0.954 310 D HN 0.592 nan 8.370 nan 0.000 0.455 311 D N 0.319 120.733 120.400 0.023 0.000 2.178 311 D HA -0.109 4.529 4.640 -0.002 0.000 0.202 311 D C 1.727 178.040 176.300 0.020 0.000 0.974 311 D CA 0.826 54.846 54.000 0.034 0.000 0.841 311 D CB 0.135 40.971 40.800 0.060 0.000 0.953 311 D HN 0.243 nan 8.370 nan 0.000 0.478 312 E N -0.626 119.573 120.200 -0.002 0.000 2.046 312 E HA -0.087 4.262 4.350 -0.002 0.000 0.190 312 E C 2.303 178.840 176.600 -0.104 0.000 0.982 312 E CA 0.672 57.038 56.400 -0.056 0.000 0.800 312 E CB 0.149 29.800 29.700 -0.082 0.000 0.756 312 E HN 0.112 nan 8.360 nan 0.000 0.449 313 V N 1.573 121.429 119.914 -0.097 0.000 2.343 313 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 313 V C 2.342 178.406 176.094 -0.050 0.000 1.051 313 V CA 1.883 64.121 62.300 -0.103 0.000 1.036 313 V CB -0.767 31.037 31.823 -0.031 0.000 0.654 313 V HN 0.329 nan 8.190 nan 0.000 0.451 314 A N -0.456 122.353 122.820 -0.018 0.000 1.883 314 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 314 A C 2.162 179.745 177.584 -0.001 0.000 1.186 314 A CA 1.863 53.900 52.037 0.000 0.000 0.624 314 A CB -0.505 18.503 19.000 0.014 0.000 0.822 314 A HN 0.561 nan 8.150 nan 0.000 0.444 315 Q N -0.934 118.863 119.800 -0.005 0.000 2.170 315 Q HA -0.127 4.212 4.340 -0.002 0.000 0.203 315 Q C 2.053 178.042 176.000 -0.019 0.000 0.976 315 Q CA 1.251 57.055 55.803 0.002 0.000 0.858 315 Q CB -0.692 28.055 28.738 0.015 0.000 0.907 315 Q HN 0.595 nan 8.270 nan 0.000 0.433 316 L N 1.234 122.422 121.223 -0.059 0.000 2.027 316 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 316 L C 2.102 178.958 176.870 -0.024 0.000 1.074 316 L CA 1.820 56.617 54.840 -0.073 0.000 0.745 316 L CB -0.305 41.653 42.059 -0.168 0.000 0.898 316 L HN 0.005 nan 8.230 nan 0.000 0.433 317 K N -0.507 119.885 120.400 -0.013 0.000 2.097 317 K HA -0.240 4.078 4.320 -0.002 0.000 0.206 317 K C 2.173 178.787 176.600 0.023 0.000 1.049 317 K CA 1.647 57.941 56.287 0.011 0.000 0.933 317 K CB -0.189 32.319 32.500 0.014 0.000 0.717 317 K HN 0.297 nan 8.250 nan 0.000 0.442 318 K N 0.580 120.993 120.400 0.022 0.000 2.097 318 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 318 K C 2.225 178.849 176.600 0.039 0.000 1.049 318 K CA 1.570 57.876 56.287 0.032 0.000 0.933 318 K CB -0.066 32.451 32.500 0.029 0.000 0.717 318 K HN -0.040 nan 8.250 nan 0.000 0.442 319 S N -0.118 115.602 115.700 0.033 0.000 2.371 319 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 319 S C 1.974 176.609 174.600 0.058 0.000 1.029 319 S CA 1.051 59.276 58.200 0.041 0.000 0.978 319 S CB -0.273 62.945 63.200 0.030 0.000 0.833 319 S HN 0.489 nan 8.310 nan 0.000 0.466 320 A N 1.455 124.308 122.820 0.054 0.000 1.933 320 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 320 A C 1.855 179.510 177.584 0.119 0.000 1.175 320 A CA 1.984 54.065 52.037 0.074 0.000 0.628 320 A CB -0.856 18.168 19.000 0.040 0.000 0.814 320 A HN 0.546 nan 8.150 nan 0.000 0.444 321 D N -0.684 119.776 120.400 0.100 0.000 2.117 321 D HA -0.079 4.560 4.640 -0.002 0.000 0.198 321 D C 2.026 178.406 176.300 0.132 0.000 0.982 321 D CA 1.773 55.854 54.000 0.135 0.000 0.828 321 D CB -0.775 40.080 40.800 0.092 0.000 0.967 321 D HN 0.369 nan 8.370 nan 0.000 0.464 322 T N 1.405 116.011 114.554 0.087 0.000 2.720 322 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 322 T C 1.816 176.552 174.700 0.061 0.000 1.037 322 T CA 0.566 62.703 62.100 0.062 0.000 1.144 322 T CB -0.103 68.794 68.868 0.048 0.000 0.864 322 T HN 0.010 nan 8.240 nan 0.000 0.444 323 L N 0.047 121.323 121.223 0.088 0.000 2.005 323 L HA 0.029 4.368 4.340 -0.002 0.000 0.207 323 L C 2.138 179.059 176.870 0.086 0.000 1.072 323 L CA 1.477 56.366 54.840 0.082 0.000 0.744 323 L CB -1.594 40.533 42.059 0.114 0.000 0.895 323 L HN 0.553 nan 8.230 nan 0.000 0.433 324 W N 1.101 122.377 121.300 -0.040 0.000 2.342 324 W HA -0.265 4.394 4.660 -0.001 0.000 0.297 324 W C 1.823 178.316 176.519 -0.043 0.000 1.213 324 W CA 1.403 58.712 57.345 -0.060 0.000 1.251 324 W CB 0.026 29.464 29.460 -0.037 0.000 1.136 324 W HN 0.275 nan 8.180 nan 0.000 0.526 325 D N 0.649 121.000 120.400 -0.081 0.000 2.182 325 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 325 D C 2.035 178.198 176.300 -0.228 0.000 0.986 325 D CA 1.697 55.601 54.000 -0.159 0.000 0.847 325 D CB -0.390 40.394 40.800 -0.027 0.000 0.942 325 D HN 0.290 nan 8.370 nan 0.000 0.467 326 I N 0.214 120.670 120.570 -0.190 0.000 2.339 326 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 326 I C 2.409 178.372 176.117 -0.257 0.000 1.096 326 I CA 0.460 61.658 61.300 -0.170 0.000 1.408 326 I CB -0.109 37.835 38.000 -0.093 0.000 1.092 326 I HN -0.126 nan 8.210 nan 0.000 0.423 327 Q N 1.375 120.964 119.800 -0.351 0.000 2.112 327 Q HA -0.279 4.060 4.340 -0.002 0.000 0.206 327 Q C 2.138 177.769 176.000 -0.615 0.000 0.987 327 Q CA 2.112 57.638 55.803 -0.462 0.000 0.858 327 Q CB -0.281 28.058 28.738 -0.664 0.000 0.905 327 Q HN 0.537 nan 8.270 nan 0.000 0.420 328 K N 0.255 120.044 120.400 -1.017 0.000 2.152 328 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 328 K C 0.688 177.061 176.600 -0.378 0.000 1.048 328 K CA 1.776 57.501 56.287 -0.936 0.000 0.933 328 K CB 0.061 31.949 32.500 -1.020 0.000 0.721 328 K HN 0.085 nan 8.250 nan 0.000 0.447 329 D N 0.576 120.809 120.400 -0.278 0.000 2.339 329 D HA 0.057 4.696 4.640 -0.002 0.000 0.217 329 D C -0.083 176.165 176.300 -0.087 0.000 1.050 329 D CA -0.059 53.856 54.000 -0.142 0.000 0.856 329 D CB 0.108 40.840 40.800 -0.114 0.000 0.922 329 D HN 0.065 nan 8.370 nan 0.000 0.518 330 L N 1.525 122.699 121.223 -0.082 0.000 2.540 330 L HA 0.034 4.373 4.340 -0.002 0.000 0.276 330 L C 0.714 177.583 176.870 -0.002 0.000 1.212 330 L CA 0.495 55.324 54.840 -0.019 0.000 0.893 330 L CB -0.086 41.998 42.059 0.042 0.000 1.138 330 L HN -0.210 nan 8.230 nan 0.000 0.491 331 K N 2.060 122.458 120.400 -0.004 0.000 2.156 331 K HA 0.342 4.661 4.320 -0.002 0.000 0.254 331 K C -0.801 175.799 176.600 0.000 0.000 0.950 331 K CA -0.699 55.587 56.287 -0.002 0.000 0.849 331 K CB 1.430 33.926 32.500 -0.006 0.000 1.100 331 K HN 0.588 nan 8.250 nan 0.000 0.434 332 D N 0.000 120.398 120.400 -0.003 0.000 6.856 332 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 332 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 332 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683