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 3i04_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRFRDLSHNC RPSEAPRVME PKNRDRTVDP AVLEMLVKSK DDKVITAFDR DATA SEQUENCE FVAQQPQCKI GYEGICCRFC MAGPCRIKAT DGPGSRGICG ASAWTIVARN DATA SEQUENCE VGLMILTGAA AHCEHGNHIA HALVEMAEGK APDYSVKDEA KLKEVCRRVG DATA SEQUENCE IEVEGKSVLE LAQEVGEKAL EDFRRLKGEG EATWLMTTIN EGRKEKFRTH DATA SEQUENCE NVVPFGIHAS ISELVNQAHM GMDNDPVNLV FSAIRVALAD YTGEHIATDF DATA SEQUENCE SDILFGTPQP VVSEANMGVL DPDQVNFVLH GHNPLLSEII VQAAREMEGE DATA SEQUENCE AKAAGAKGIN LVGICCTGNE VLMRQGIPLV TSFASQELAI CTGAIDAMCV DATA SEQUENCE DVQCIMPSIS AVAECYHTRI ITTADNAKIP GAYHIDYQTA TAIESAKTAI DATA SEQUENCE RMAIEAFKER KESNRPVYIP QIKNRVVAGW SLEALTKLLA TQNAQNPIRV DATA SEQUENCE LNQAILDGEL AGVALICGCN NLKGFQDNSH LTVMKELLKN NVFVVATGCS DATA SEQUENCE AQAAGKLGLL DPANVETYCG DGLKGFLKRL GEGANIEIGL PPVFHMGSCV DATA SEQUENCE DNSRAVDLLM AMANDLGVDT PKVPFVASAP EAMSGKAAAI GTWWVSLGVP DATA SEQUENCE THVGTMPPVE GSDLIYSILT QIASDVYGGY FIFEMDPQVA ARKILDALEY DATA SEQUENCE RTWKLGVHKE VAERYETKLC QGY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.695 177.300 -1.009 0.000 1.155 2 P CA 0.000 62.518 63.100 -0.970 0.000 0.800 2 P CB 0.000 30.722 31.700 -1.630 0.000 0.726 3 R N 0.136 120.246 120.500 -0.649 0.000 2.387 3 R HA 0.683 5.023 4.340 -0.001 0.000 0.314 3 R C -0.701 175.346 176.300 -0.421 0.000 0.958 3 R CA -0.245 55.574 56.100 -0.468 0.000 0.846 3 R CB 0.855 31.057 30.300 -0.162 0.000 1.147 3 R HN 0.246 nan 8.270 nan 0.000 0.447 4 F N 0.983 120.898 119.950 -0.058 0.000 2.399 4 F HA 0.355 4.881 4.527 -0.000 0.000 0.328 4 F C 1.965 177.740 175.800 -0.040 0.000 1.084 4 F CA -0.674 57.316 58.000 -0.016 0.000 1.053 4 F CB 1.130 40.044 39.000 -0.143 0.000 1.209 4 F HN 0.425 nan 8.300 nan 0.000 0.502 5 R N 0.479 121.063 120.500 0.139 0.000 2.091 5 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 5 R C 0.172 176.493 176.300 0.035 0.000 1.136 5 R CA 1.350 57.430 56.100 -0.033 0.000 0.959 5 R CB -0.221 29.993 30.300 -0.143 0.000 0.856 5 R HN 0.632 nan 8.270 nan 0.000 0.437 6 D N 0.934 121.400 120.400 0.110 0.000 2.359 6 D HA -0.016 4.624 4.640 -0.001 0.000 0.250 6 D C 1.117 177.499 176.300 0.137 0.000 1.264 6 D CA 0.100 54.160 54.000 0.099 0.000 0.911 6 D CB 0.706 41.564 40.800 0.097 0.000 1.056 6 D HN 0.203 nan 8.370 nan 0.000 0.499 7 L N 2.779 124.054 121.223 0.086 0.000 2.275 7 L HA -0.131 4.209 4.340 -0.001 0.000 0.215 7 L C 2.269 179.197 176.870 0.097 0.000 1.119 7 L CA 0.829 55.718 54.840 0.082 0.000 0.790 7 L CB -0.399 41.687 42.059 0.045 0.000 0.919 7 L HN 0.377 nan 8.230 nan 0.000 0.443 8 S N -2.118 113.638 115.700 0.094 0.000 2.522 8 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 8 S C 0.880 175.573 174.600 0.154 0.000 0.986 8 S CA -0.074 58.183 58.200 0.094 0.000 0.929 8 S CB -0.593 62.641 63.200 0.057 0.000 0.769 8 S HN 0.539 nan 8.310 nan 0.000 0.529 9 H N 2.212 121.315 119.070 0.055 0.000 2.846 9 H HA 0.421 4.976 4.556 -0.000 0.000 0.278 9 H C -0.101 175.339 175.328 0.188 0.000 1.117 9 H CA -0.666 55.407 56.048 0.041 0.000 1.406 9 H CB 0.056 29.737 29.762 -0.135 0.000 1.445 9 H HN 0.633 nan 8.280 nan 0.000 0.469 10 N N 2.108 121.032 118.700 0.373 0.000 3.002 10 N HA 0.067 4.807 4.740 -0.001 0.000 0.331 10 N C 0.800 176.523 175.510 0.355 0.000 1.384 10 N CA -0.534 52.685 53.050 0.283 0.000 0.780 10 N CB 0.366 38.966 38.487 0.189 0.000 1.492 10 N HN 0.471 nan 8.380 nan 0.000 0.608 11 C N -2.351 117.128 119.300 0.297 0.000 2.522 11 C HA 0.353 4.813 4.460 -0.001 0.000 0.271 11 C C 0.300 175.577 174.990 0.478 0.000 1.425 11 C CA -0.538 58.697 59.018 0.361 0.000 1.751 11 C CB -1.230 26.692 27.740 0.304 0.000 1.775 11 C HN 0.333 nan 8.230 nan 0.000 0.557 12 R N 2.134 122.856 120.500 0.370 0.000 2.457 12 R HA 0.517 4.857 4.340 -0.001 0.000 0.284 12 R C -2.415 174.050 176.300 0.274 0.000 1.024 12 R CA -2.051 54.239 56.100 0.317 0.000 1.025 12 R CB 0.155 30.544 30.300 0.147 0.000 1.063 12 R HN 0.271 nan 8.270 nan 0.000 0.493 13 P HA 0.011 nan 4.420 nan 0.000 0.272 13 P C 0.020 177.392 177.300 0.120 0.000 1.240 13 P CA -0.285 62.934 63.100 0.197 0.000 0.791 13 P CB 0.446 32.262 31.700 0.192 0.000 0.978 14 S N 0.472 116.223 115.700 0.085 0.000 2.612 14 S HA 0.029 4.499 4.470 -0.001 0.000 0.253 14 S C 0.920 175.550 174.600 0.050 0.000 1.346 14 S CA -0.183 58.049 58.200 0.052 0.000 0.976 14 S CB -0.065 63.150 63.200 0.025 0.000 0.949 14 S HN 0.385 nan 8.310 nan 0.000 0.584 15 E N 0.350 120.570 120.200 0.033 0.000 2.463 15 E HA 0.271 4.621 4.350 -0.001 0.000 0.191 15 E C 0.780 177.393 176.600 0.023 0.000 1.083 15 E CA 0.218 56.635 56.400 0.028 0.000 0.872 15 E CB -0.756 28.956 29.700 0.020 0.000 0.966 15 E HN 0.683 nan 8.360 nan 0.000 0.491 16 A N 2.665 125.499 122.820 0.023 0.000 2.466 16 A HA 0.252 4.572 4.320 -0.001 0.000 0.238 16 A C -2.009 175.588 177.584 0.021 0.000 1.074 16 A CA -0.863 51.183 52.037 0.015 0.000 0.774 16 A CB -0.311 18.696 19.000 0.011 0.000 1.015 16 A HN -0.070 nan 8.150 nan 0.000 0.498 17 P HA 0.218 nan 4.420 nan 0.000 0.272 17 P C 0.475 177.790 177.300 0.025 0.000 1.223 17 P CA -0.427 62.681 63.100 0.013 0.000 0.784 17 P CB 0.484 32.188 31.700 0.007 0.000 0.923 18 R N 0.709 121.222 120.500 0.021 0.000 2.161 18 R HA 0.112 4.452 4.340 -0.001 0.000 0.213 18 R C 0.075 176.400 176.300 0.042 0.000 1.055 18 R CA 0.623 56.744 56.100 0.035 0.000 0.996 18 R CB -0.400 29.897 30.300 -0.006 0.000 0.901 18 R HN 0.288 nan 8.270 nan 0.000 0.456 19 V N 2.731 122.672 119.914 0.045 0.000 2.378 19 V HA 0.296 4.416 4.120 -0.001 0.000 0.288 19 V C 0.141 176.294 176.094 0.099 0.000 1.016 19 V CA -0.548 61.819 62.300 0.112 0.000 0.840 19 V CB 1.688 33.626 31.823 0.192 0.000 0.994 19 V HN 0.082 nan 8.190 nan 0.000 0.431 20 M N 3.729 123.384 119.600 0.092 0.000 2.268 20 M HA 0.230 4.710 4.480 -0.001 0.000 0.349 20 M C 0.570 176.989 176.300 0.199 0.000 1.485 20 M CA 0.406 55.743 55.300 0.062 0.000 1.094 20 M CB -0.387 32.163 32.600 -0.084 0.000 1.843 20 M HN 0.661 nan 8.290 nan 0.000 0.460 21 E N 2.199 122.481 120.200 0.137 0.000 2.246 21 E HA -0.195 4.155 4.350 -0.001 0.000 0.173 21 E C -1.758 174.984 176.600 0.237 0.000 1.532 21 E CA -0.364 56.148 56.400 0.186 0.000 0.672 21 E CB -0.996 28.857 29.700 0.254 0.000 1.078 21 E HN 0.585 nan 8.360 nan 0.000 0.338 22 P HA -0.214 nan 4.420 nan 0.000 0.218 22 P C 0.774 178.200 177.300 0.210 0.000 1.146 22 P CA 1.322 64.572 63.100 0.248 0.000 0.820 22 P CB 0.252 32.031 31.700 0.131 0.000 0.778 23 K N -1.217 119.271 120.400 0.146 0.000 2.372 23 K HA 0.112 4.432 4.320 -0.001 0.000 0.200 23 K C 0.505 177.173 176.600 0.113 0.000 1.022 23 K CA -0.352 56.000 56.287 0.108 0.000 1.125 23 K CB -0.523 32.015 32.500 0.064 0.000 0.855 23 K HN 0.066 nan 8.250 nan 0.000 0.524 24 N N 2.054 120.841 118.700 0.144 0.000 2.439 24 N HA 0.034 4.774 4.740 -0.001 0.000 0.249 24 N C 0.951 176.494 175.510 0.056 0.000 1.003 24 N CA -0.163 52.952 53.050 0.108 0.000 0.942 24 N CB 0.781 39.373 38.487 0.175 0.000 1.115 24 N HN 0.118 nan 8.380 nan 0.000 0.505 25 R N 1.815 122.340 120.500 0.042 0.000 2.235 25 R HA 0.052 4.391 4.340 -0.001 0.000 0.213 25 R C -0.624 175.643 176.300 -0.055 0.000 1.059 25 R CA 0.818 56.947 56.100 0.050 0.000 0.997 25 R CB 0.062 30.398 30.300 0.060 0.000 0.884 25 R HN 0.303 nan 8.270 nan 0.000 0.462 26 D N 2.945 123.258 120.400 -0.146 0.000 3.085 26 D HA 0.006 4.646 4.640 -0.001 0.000 0.243 26 D C -0.213 175.788 176.300 -0.498 0.000 1.232 26 D CA 0.074 53.922 54.000 -0.254 0.000 0.913 26 D CB 0.206 40.923 40.800 -0.137 0.000 1.108 26 D HN 0.422 nan 8.370 nan 0.000 0.468 27 R N 0.038 120.190 120.500 -0.581 0.000 4.138 27 R HA 0.256 4.596 4.340 -0.001 0.000 0.206 27 R C 0.139 176.095 176.300 -0.574 0.000 1.667 27 R CA -0.274 55.065 56.100 -1.268 0.000 1.481 27 R CB -0.101 29.686 30.300 -0.855 0.000 1.388 27 R HN -0.135 nan 8.270 nan 0.000 0.776 28 T N -0.864 113.452 114.554 -0.397 0.000 2.886 28 T HA 0.186 4.536 4.350 -0.001 0.000 0.330 28 T C 0.141 174.903 174.700 0.105 0.000 1.488 28 T CA -0.622 61.480 62.100 0.003 0.000 1.054 28 T CB 1.846 70.706 68.868 -0.015 0.000 1.348 28 T HN 0.205 nan 8.240 nan 0.000 0.489 29 V N 0.049 120.052 119.914 0.148 0.000 3.483 29 V HA 0.475 4.594 4.120 -0.001 0.000 0.301 29 V C 0.414 176.550 176.094 0.069 0.000 1.389 29 V CA 0.045 62.419 62.300 0.123 0.000 1.101 29 V CB 0.096 31.998 31.823 0.132 0.000 0.971 29 V HN 0.768 nan 8.190 nan 0.000 0.434 30 D N 2.395 122.825 120.400 0.050 0.000 2.325 30 D HA 0.286 4.925 4.640 -0.001 0.000 0.251 30 D C -1.507 174.794 176.300 0.003 0.000 1.196 30 D CA -2.011 52.007 54.000 0.030 0.000 0.866 30 D CB 2.151 42.971 40.800 0.033 0.000 1.101 30 D HN 0.179 nan 8.370 nan 0.000 0.476 31 P HA -0.057 nan 4.420 nan 0.000 0.219 31 P C 1.046 178.343 177.300 -0.004 0.000 1.150 31 P CA 0.975 64.077 63.100 0.003 0.000 0.814 31 P CB 0.142 31.852 31.700 0.017 0.000 0.787 32 A N -0.218 122.601 122.820 -0.000 0.000 1.908 32 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 32 A C 2.339 179.907 177.584 -0.026 0.000 1.181 32 A CA 2.037 54.075 52.037 0.001 0.000 0.627 32 A CB -1.745 17.252 19.000 -0.005 0.000 0.818 32 A HN 0.068 nan 8.150 nan 0.000 0.445 33 V N 0.062 119.939 119.914 -0.062 0.000 2.358 33 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 33 V C 2.532 178.503 176.094 -0.205 0.000 1.047 33 V CA 1.736 63.951 62.300 -0.142 0.000 1.035 33 V CB -0.849 30.875 31.823 -0.165 0.000 0.658 33 V HN 0.569 nan 8.190 nan 0.000 0.452 34 L N -0.132 120.992 121.223 -0.165 0.000 2.021 34 L HA -0.277 4.062 4.340 -0.001 0.000 0.215 34 L C 2.665 179.466 176.870 -0.115 0.000 1.074 34 L CA 2.002 56.751 54.840 -0.152 0.000 0.760 34 L CB -0.707 41.301 42.059 -0.087 0.000 0.889 34 L HN 0.423 nan 8.230 nan 0.000 0.433 35 E N -0.612 119.551 120.200 -0.062 0.000 2.085 35 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 35 E C 2.257 178.819 176.600 -0.063 0.000 0.994 35 E CA 1.203 57.580 56.400 -0.039 0.000 0.801 35 E CB -0.083 29.666 29.700 0.081 0.000 0.743 35 E HN 0.388 nan 8.360 nan 0.000 0.453 36 M N 0.228 119.802 119.600 -0.043 0.000 2.254 36 M HA -0.068 4.411 4.480 -0.001 0.000 0.265 36 M C 2.283 178.524 176.300 -0.099 0.000 1.066 36 M CA 1.057 56.331 55.300 -0.044 0.000 1.123 36 M CB -0.718 31.857 32.600 -0.042 0.000 1.388 36 M HN 0.140 nan 8.290 nan 0.000 0.425 37 L N -0.694 120.430 121.223 -0.164 0.000 2.127 37 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 37 L C 2.407 179.206 176.870 -0.119 0.000 1.089 37 L CA 0.606 55.338 54.840 -0.179 0.000 0.757 37 L CB -0.670 41.217 42.059 -0.286 0.000 0.899 37 L HN 0.061 nan 8.230 nan 0.000 0.434 38 V N -0.044 119.800 119.914 -0.118 0.000 2.261 38 V HA -0.336 3.784 4.120 -0.001 0.000 0.246 38 V C 2.536 178.575 176.094 -0.091 0.000 1.047 38 V CA 2.096 64.332 62.300 -0.106 0.000 1.015 38 V CB -0.524 31.218 31.823 -0.134 0.000 0.642 38 V HN 0.439 nan 8.190 nan 0.000 0.446 39 K N 0.649 120.989 120.400 -0.100 0.000 2.026 39 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 39 K C 2.458 179.062 176.600 0.007 0.000 1.048 39 K CA 1.767 58.020 56.287 -0.057 0.000 0.929 39 K CB -0.273 32.197 32.500 -0.050 0.000 0.713 39 K HN 0.611 nan 8.250 nan 0.000 0.439 40 S N 0.775 116.479 115.700 0.007 0.000 2.368 40 S HA -0.215 4.255 4.470 -0.001 0.000 0.225 40 S C 2.035 176.650 174.600 0.025 0.000 1.030 40 S CA 1.457 59.684 58.200 0.046 0.000 0.999 40 S CB -0.321 62.898 63.200 0.032 0.000 0.844 40 S HN 0.363 nan 8.310 nan 0.000 0.459 41 K N 1.107 121.503 120.400 -0.008 0.000 2.026 41 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 41 K C 1.544 178.138 176.600 -0.010 0.000 1.048 41 K CA 1.827 58.108 56.287 -0.011 0.000 0.929 41 K CB -0.385 32.100 32.500 -0.026 0.000 0.713 41 K HN 0.293 nan 8.250 nan 0.000 0.439 42 D N 1.185 121.576 120.400 -0.016 0.000 2.144 42 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 42 D C 1.150 177.447 176.300 -0.006 0.000 0.984 42 D CA 1.122 55.112 54.000 -0.016 0.000 0.834 42 D CB -0.249 40.536 40.800 -0.025 0.000 0.955 42 D HN 0.263 nan 8.370 nan 0.000 0.465 43 D N 0.300 120.709 120.400 0.015 0.000 2.363 43 D HA -0.013 4.626 4.640 -0.001 0.000 0.226 43 D C 0.387 176.676 176.300 -0.018 0.000 1.020 43 D CA 0.147 54.151 54.000 0.008 0.000 0.892 43 D CB 0.030 40.877 40.800 0.078 0.000 0.900 43 D HN 0.227 nan 8.370 nan 0.000 0.531 44 K N -0.661 119.735 120.400 -0.008 0.000 3.016 44 K HA -0.159 4.160 4.320 -0.001 0.000 0.262 44 K C -0.569 176.029 176.600 -0.004 0.000 1.043 44 K CA 0.076 56.356 56.287 -0.010 0.000 0.761 44 K CB -1.646 30.840 32.500 -0.023 0.000 1.230 44 K HN 0.053 nan 8.250 nan 0.000 0.485 45 V N 1.750 121.677 119.914 0.022 0.000 2.432 45 V HA 0.281 4.401 4.120 -0.001 0.000 0.275 45 V C 0.732 176.856 176.094 0.049 0.000 1.043 45 V CA -0.576 61.751 62.300 0.045 0.000 0.925 45 V CB 1.240 33.133 31.823 0.116 0.000 0.985 45 V HN 0.153 nan 8.190 nan 0.000 0.466 46 I N 5.295 125.891 120.570 0.043 0.000 2.441 46 I HA 0.388 4.557 4.170 -0.001 0.000 0.287 46 I C 0.742 176.899 176.117 0.066 0.000 1.049 46 I CA 0.270 61.599 61.300 0.050 0.000 1.381 46 I CB 1.291 39.311 38.000 0.034 0.000 1.409 46 I HN 0.795 nan 8.210 nan 0.000 0.523 47 T N 1.841 116.449 114.554 0.091 0.000 2.888 47 T HA 0.571 4.920 4.350 -0.001 0.000 0.288 47 T C 0.963 175.720 174.700 0.094 0.000 1.063 47 T CA -0.284 61.884 62.100 0.113 0.000 1.010 47 T CB 1.739 70.729 68.868 0.202 0.000 1.214 47 T HN 0.536 nan 8.240 nan 0.000 0.533 48 A N 0.075 122.904 122.820 0.015 0.000 1.986 48 A HA 0.024 4.344 4.320 -0.001 0.000 0.220 48 A C 1.820 179.329 177.584 -0.126 0.000 1.171 48 A CA 1.605 53.577 52.037 -0.108 0.000 0.640 48 A CB -1.382 17.440 19.000 -0.297 0.000 0.811 48 A HN 0.777 nan 8.150 nan 0.000 0.451 49 F N 0.579 120.536 119.950 0.011 0.000 2.134 49 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 49 F C 2.231 178.072 175.800 0.068 0.000 1.097 49 F CA 1.734 59.742 58.000 0.014 0.000 1.264 49 F CB -0.280 38.687 39.000 -0.055 0.000 1.001 49 F HN 0.274 nan 8.300 nan 0.000 0.479 50 D N -0.351 120.174 120.400 0.208 0.000 2.162 50 D HA -0.059 4.580 4.640 -0.001 0.000 0.203 50 D C 2.316 178.670 176.300 0.089 0.000 0.967 50 D CA 0.626 54.704 54.000 0.130 0.000 0.840 50 D CB -0.283 40.572 40.800 0.092 0.000 0.972 50 D HN 0.291 nan 8.370 nan 0.000 0.482 51 R N 0.283 120.827 120.500 0.073 0.000 2.083 51 R HA -0.133 4.206 4.340 -0.001 0.000 0.237 51 R C 2.328 178.643 176.300 0.025 0.000 1.137 51 R CA 0.820 56.941 56.100 0.035 0.000 0.951 51 R CB -0.616 29.701 30.300 0.028 0.000 0.851 51 R HN 0.151 nan 8.270 nan 0.000 0.434 52 F N 1.482 121.408 119.950 -0.041 0.000 2.063 52 F HA -0.304 4.222 4.527 -0.001 0.000 0.298 52 F C 2.193 177.985 175.800 -0.013 0.000 1.109 52 F CA 1.708 59.685 58.000 -0.038 0.000 1.212 52 F CB -0.433 38.526 39.000 -0.070 0.000 0.973 52 F HN -0.259 nan 8.300 nan 0.000 0.480 53 V N 0.448 120.417 119.914 0.091 0.000 2.295 53 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 53 V C 2.724 178.764 176.094 -0.091 0.000 1.049 53 V CA 1.838 64.153 62.300 0.025 0.000 1.024 53 V CB -1.616 30.278 31.823 0.118 0.000 0.648 53 V HN 0.522 nan 8.190 nan 0.000 0.447 54 A N -0.948 121.834 122.820 -0.063 0.000 2.024 54 A HA -0.245 4.075 4.320 -0.001 0.000 0.220 54 A C 2.110 179.621 177.584 -0.122 0.000 1.164 54 A CA 1.494 53.489 52.037 -0.071 0.000 0.643 54 A CB -0.396 18.582 19.000 -0.037 0.000 0.806 54 A HN 0.540 nan 8.150 nan 0.000 0.451 55 Q N -0.110 119.568 119.800 -0.204 0.000 2.436 55 Q HA -0.001 4.339 4.340 -0.001 0.000 0.209 55 Q C 0.142 175.988 176.000 -0.256 0.000 0.965 55 Q CA 0.500 56.166 55.803 -0.229 0.000 0.910 55 Q CB -0.075 28.491 28.738 -0.285 0.000 0.980 55 Q HN 0.612 nan 8.270 nan 0.000 0.491 56 Q N 1.682 121.314 119.800 -0.281 0.000 2.327 56 Q HA 0.239 4.579 4.340 -0.001 0.000 0.254 56 Q C -1.944 173.976 176.000 -0.134 0.000 0.952 56 Q CA -1.557 54.103 55.803 -0.239 0.000 0.884 56 Q CB 0.300 28.915 28.738 -0.204 0.000 1.224 56 Q HN 0.124 nan 8.270 nan 0.000 0.422 57 P HA 0.207 nan 4.420 nan 0.000 0.284 57 P C -0.850 176.372 177.300 -0.129 0.000 1.253 57 P CA -0.427 62.601 63.100 -0.120 0.000 0.800 57 P CB 1.095 32.746 31.700 -0.082 0.000 0.961 58 Q N 0.531 120.238 119.800 -0.156 0.000 2.260 58 Q HA 0.264 4.604 4.340 -0.001 0.000 0.242 58 Q C -0.004 175.946 176.000 -0.084 0.000 0.932 58 Q CA -0.589 55.139 55.803 -0.125 0.000 0.891 58 Q CB 1.026 29.683 28.738 -0.135 0.000 1.222 58 Q HN 0.528 nan 8.270 nan 0.000 0.453 59 C N 2.704 121.981 119.300 -0.039 0.000 2.592 59 C HA -0.025 4.435 4.460 -0.001 0.000 0.408 59 C C 1.756 176.764 174.990 0.029 0.000 1.436 59 C CA 0.244 59.258 59.018 -0.007 0.000 1.595 59 C CB -0.683 27.061 27.740 0.007 0.000 2.487 59 C HN 0.922 nan 8.230 nan 0.000 0.610 60 K N 3.697 124.108 120.400 0.019 0.000 2.103 60 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 60 K C 1.732 178.398 176.600 0.111 0.000 1.052 60 K CA 1.534 57.861 56.287 0.066 0.000 0.945 60 K CB -0.063 32.453 32.500 0.027 0.000 0.722 60 K HN 0.872 nan 8.250 nan 0.000 0.443 61 I N 0.561 121.168 120.570 0.062 0.000 2.127 61 I HA -0.236 3.933 4.170 -0.001 0.000 0.241 61 I C 2.473 178.625 176.117 0.059 0.000 1.075 61 I CA 1.664 62.993 61.300 0.048 0.000 1.334 61 I CB -0.671 37.344 38.000 0.026 0.000 1.040 61 I HN 0.313 nan 8.210 nan 0.000 0.405 62 G N -0.399 108.441 108.800 0.066 0.000 2.418 62 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.217 62 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.217 62 G C 1.674 176.629 174.900 0.091 0.000 1.158 62 G CA 0.648 45.788 45.100 0.067 0.000 0.771 62 G HN 0.388 nan 8.290 nan 0.000 0.545 63 Y N 1.500 121.792 120.300 -0.013 0.000 2.241 63 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 63 Y C 2.449 178.331 175.900 -0.029 0.000 1.166 63 Y CA 2.059 60.147 58.100 -0.020 0.000 1.203 63 Y CB 0.112 38.561 38.460 -0.018 0.000 0.977 63 Y HN 0.355 nan 8.280 nan 0.000 0.529 64 E N -1.147 119.054 120.200 0.002 0.000 2.479 64 E HA 0.164 4.514 4.350 -0.001 0.000 0.193 64 E C 1.325 177.884 176.600 -0.069 0.000 1.049 64 E CA 0.466 56.816 56.400 -0.084 0.000 0.870 64 E CB 0.104 29.807 29.700 0.005 0.000 0.944 64 E HN 0.577 nan 8.360 nan 0.000 0.492 65 G N 2.306 111.081 108.800 -0.042 0.000 2.132 65 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.234 65 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.234 65 G C 0.700 175.594 174.900 -0.010 0.000 0.989 65 G CA 0.476 45.560 45.100 -0.027 0.000 0.676 65 G HN 0.417 nan 8.290 nan 0.000 0.522 66 I N -2.178 118.389 120.570 -0.004 0.000 3.974 66 I HA 0.497 4.667 4.170 -0.001 0.000 0.334 66 I C 0.967 177.081 176.117 -0.004 0.000 1.437 66 I CA -0.611 60.683 61.300 -0.010 0.000 1.113 66 I CB 0.221 38.214 38.000 -0.013 0.000 1.063 66 I HN 0.219 nan 8.210 nan 0.000 0.400 67 C N 1.511 120.819 119.300 0.014 0.000 2.295 67 C HA 0.673 5.133 4.460 -0.001 0.000 0.331 67 C C 0.326 175.344 174.990 0.047 0.000 1.280 67 C CA -0.655 58.377 59.018 0.024 0.000 1.746 67 C CB 0.514 28.272 27.740 0.029 0.000 2.328 67 C HN 0.685 nan 8.230 nan 0.000 0.521 68 C N 7.206 126.535 119.300 0.048 0.000 2.351 68 C HA 0.681 5.141 4.460 -0.001 0.000 0.326 68 C C 0.638 175.704 174.990 0.127 0.000 1.272 68 C CA -0.480 58.601 59.018 0.104 0.000 1.650 68 C CB 0.029 27.796 27.740 0.045 0.000 2.257 68 C HN 1.033 nan 8.230 nan 0.000 0.505 69 R N 3.867 124.490 120.500 0.206 0.000 2.698 69 R HA 0.182 4.522 4.340 -0.001 0.000 0.422 69 R C -0.116 176.222 176.300 0.063 0.000 1.073 69 R CA -0.154 56.002 56.100 0.094 0.000 1.054 69 R CB 0.144 30.455 30.300 0.019 0.000 1.373 69 R HN 0.684 nan 8.270 nan 0.000 0.593 70 F N 0.450 120.373 119.950 -0.045 0.000 2.748 70 F HA -0.014 4.512 4.527 -0.000 0.000 0.299 70 F C 1.390 177.130 175.800 -0.100 0.000 1.154 70 F CA -0.105 57.858 58.000 -0.063 0.000 1.446 70 F CB 0.180 39.143 39.000 -0.062 0.000 1.112 70 F HN 0.221 nan 8.300 nan 0.000 0.584 71 C N -2.475 116.848 119.300 0.038 0.000 3.332 71 C HA 0.466 4.926 4.460 -0.001 0.000 0.329 71 C C 0.972 175.952 174.990 -0.017 0.000 1.434 71 C CA -1.021 57.980 59.018 -0.028 0.000 1.314 71 C CB 0.677 28.377 27.740 -0.067 0.000 1.664 71 C HN 0.195 nan 8.230 nan 0.000 0.457 72 M N 1.578 121.167 119.600 -0.019 0.000 2.628 72 M HA 0.121 4.601 4.480 -0.001 0.000 0.232 72 M C 1.842 178.138 176.300 -0.007 0.000 1.128 72 M CA 0.928 56.221 55.300 -0.012 0.000 1.040 72 M CB -0.121 32.474 32.600 -0.009 0.000 1.608 72 M HN 0.898 nan 8.290 nan 0.000 0.507 73 A N 0.468 123.285 122.820 -0.005 0.000 2.067 73 A HA 0.242 4.561 4.320 -0.001 0.000 0.217 73 A C 1.522 179.105 177.584 -0.002 0.000 1.156 73 A CA 1.005 53.040 52.037 -0.003 0.000 0.683 73 A CB -0.642 18.356 19.000 -0.004 0.000 0.808 73 A HN 0.475 nan 8.150 nan 0.000 0.455 74 G N -0.328 108.473 108.800 0.001 0.000 2.494 74 G HA2 0.458 4.418 3.960 -0.001 0.000 0.270 74 G HA3 0.458 4.418 3.960 -0.001 0.000 0.270 74 G C -2.425 172.476 174.900 0.001 0.000 1.423 74 G CA -0.990 44.112 45.100 0.004 0.000 1.055 74 G HN 0.223 nan 8.290 nan 0.000 0.536 75 P HA 0.314 nan 4.420 nan 0.000 0.268 75 P C -0.663 176.641 177.300 0.006 0.000 1.204 75 P CA -0.169 62.937 63.100 0.009 0.000 0.768 75 P CB 0.642 32.346 31.700 0.007 0.000 0.842 76 C N 3.256 122.561 119.300 0.009 0.000 2.435 76 C HA 0.760 5.220 4.460 -0.001 0.000 0.333 76 C C 0.343 175.330 174.990 -0.005 0.000 1.202 76 C CA -0.390 58.626 59.018 -0.004 0.000 1.830 76 C CB 1.172 28.905 27.740 -0.012 0.000 2.326 76 C HN 0.711 nan 8.230 nan 0.000 0.507 77 R N 1.576 122.068 120.500 -0.014 0.000 2.740 77 R HA 0.648 4.988 4.340 -0.001 0.000 0.273 77 R C -1.510 174.772 176.300 -0.029 0.000 0.998 77 R CA -0.711 55.379 56.100 -0.016 0.000 0.900 77 R CB 0.711 31.007 30.300 -0.007 0.000 1.223 77 R HN 0.432 nan 8.270 nan 0.000 0.466 78 I N 3.161 123.710 120.570 -0.035 0.000 2.421 78 I HA 0.079 4.249 4.170 -0.001 0.000 0.291 78 I C 0.765 176.865 176.117 -0.029 0.000 1.089 78 I CA 0.162 61.435 61.300 -0.045 0.000 1.354 78 I CB 0.813 38.779 38.000 -0.056 0.000 1.413 78 I HN 0.796 nan 8.210 nan 0.000 0.513 79 K N 4.341 124.724 120.400 -0.028 0.000 2.352 79 K HA 0.403 4.723 4.320 -0.001 0.000 0.194 79 K C 0.453 177.043 176.600 -0.016 0.000 1.038 79 K CA 0.238 56.514 56.287 -0.019 0.000 1.023 79 K CB 0.756 33.246 32.500 -0.017 0.000 0.840 79 K HN 0.705 nan 8.250 nan 0.000 0.519 80 A N 0.097 122.905 122.820 -0.021 0.000 2.601 80 A HA 0.268 4.587 4.320 -0.001 0.000 0.291 80 A C 0.403 177.975 177.584 -0.021 0.000 1.075 80 A CA -0.501 51.526 52.037 -0.016 0.000 0.671 80 A CB 0.835 19.827 19.000 -0.014 0.000 1.277 80 A HN 0.062 nan 8.150 nan 0.000 0.417 81 T N -2.340 112.208 114.554 -0.011 0.000 3.081 81 T HA 0.337 4.687 4.350 -0.001 0.000 0.255 81 T C 0.218 174.912 174.700 -0.010 0.000 1.113 81 T CA 1.488 63.583 62.100 -0.008 0.000 1.082 81 T CB -0.721 68.152 68.868 0.009 0.000 0.939 81 T HN 0.932 nan 8.240 nan 0.000 0.506 82 D N -1.305 119.089 120.400 -0.011 0.000 2.626 82 D HA 0.610 5.250 4.640 -0.001 0.000 0.278 82 D C 0.362 176.654 176.300 -0.014 0.000 1.211 82 D CA -0.162 53.831 54.000 -0.011 0.000 0.903 82 D CB 0.726 41.526 40.800 -0.000 0.000 1.408 82 D HN 0.399 nan 8.370 nan 0.000 0.454 83 G N -0.355 108.437 108.800 -0.013 0.000 2.725 83 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.220 83 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.220 83 G C -1.862 173.026 174.900 -0.020 0.000 1.357 83 G CA -0.318 44.774 45.100 -0.013 0.000 0.866 83 G HN 0.656 nan 8.290 nan 0.000 0.548 84 P HA 0.101 nan 4.420 nan 0.000 0.233 84 P C 1.406 178.691 177.300 -0.026 0.000 1.167 84 P CA 1.775 64.862 63.100 -0.021 0.000 0.770 84 P CB -0.122 31.569 31.700 -0.015 0.000 0.837 85 G N 0.311 109.095 108.800 -0.027 0.000 3.189 85 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.225 85 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.225 85 G C 1.171 176.046 174.900 -0.042 0.000 1.159 85 G CA 0.318 45.400 45.100 -0.030 0.000 0.763 85 G HN 0.399 nan 8.290 nan 0.000 0.549 86 S N -0.737 114.932 115.700 -0.051 0.000 2.556 86 S HA 0.393 4.862 4.470 -0.001 0.000 0.216 86 S C 0.846 175.380 174.600 -0.110 0.000 0.970 86 S CA -0.528 57.631 58.200 -0.069 0.000 0.912 86 S CB 0.594 63.759 63.200 -0.058 0.000 0.790 86 S HN 0.276 nan 8.310 nan 0.000 0.504 87 R N -0.392 120.047 120.500 -0.101 0.000 2.799 87 R HA 0.603 4.942 4.340 -0.001 0.000 0.270 87 R C 0.290 176.535 176.300 -0.093 0.000 1.010 87 R CA -0.596 55.427 56.100 -0.128 0.000 0.916 87 R CB 1.199 31.424 30.300 -0.124 0.000 1.228 87 R HN 0.234 nan 8.270 nan 0.000 0.469 88 G N 0.445 109.188 108.800 -0.096 0.000 2.716 88 G HA2 0.112 4.071 3.960 -0.001 0.000 0.251 88 G HA3 0.112 4.071 3.960 -0.001 0.000 0.251 88 G C 1.012 175.883 174.900 -0.048 0.000 1.224 88 G CA -0.412 44.650 45.100 -0.064 0.000 0.891 88 G HN 0.566 nan 8.290 nan 0.000 0.561 89 I N 0.072 120.623 120.570 -0.032 0.000 2.264 89 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 89 I C 2.792 178.896 176.117 -0.022 0.000 1.111 89 I CA 1.638 62.924 61.300 -0.023 0.000 1.382 89 I CB -0.175 37.816 38.000 -0.015 0.000 1.060 89 I HN 0.629 nan 8.210 nan 0.000 0.418 90 C N -0.074 119.212 119.300 -0.023 0.000 2.522 90 C HA 0.420 4.880 4.460 -0.001 0.000 0.271 90 C C 1.876 176.851 174.990 -0.024 0.000 1.425 90 C CA -0.080 58.928 59.018 -0.017 0.000 1.751 90 C CB -1.002 26.730 27.740 -0.013 0.000 1.775 90 C HN 0.727 nan 8.230 nan 0.000 0.557 91 G N 0.124 108.898 108.800 -0.042 0.000 2.176 91 G HA2 0.113 4.072 3.960 -0.001 0.000 0.232 91 G HA3 0.113 4.072 3.960 -0.001 0.000 0.232 91 G C 0.298 175.144 174.900 -0.091 0.000 0.986 91 G CA 0.135 45.202 45.100 -0.056 0.000 0.643 91 G HN 1.559 nan 8.290 nan 0.000 0.522 92 A N 0.680 123.442 122.820 -0.097 0.000 2.567 92 A HA 0.568 4.888 4.320 -0.001 0.000 0.240 92 A C 1.062 178.495 177.584 -0.252 0.000 1.053 92 A CA 1.264 53.216 52.037 -0.142 0.000 0.755 92 A CB 0.173 19.098 19.000 -0.126 0.000 0.978 92 A HN 1.234 nan 8.150 nan 0.000 0.507 93 S N 1.482 116.930 115.700 -0.420 0.000 2.600 93 S HA 0.372 4.842 4.470 -0.001 0.000 0.265 93 S C 1.766 175.958 174.600 -0.681 0.000 1.325 93 S CA -0.111 57.616 58.200 -0.787 0.000 1.002 93 S CB 1.198 63.380 63.200 -1.696 0.000 0.921 93 S HN 1.200 nan 8.310 nan 0.000 0.554 94 A N 1.222 123.685 122.820 -0.596 0.000 1.948 94 A HA -0.154 4.166 4.320 -0.001 0.000 0.220 94 A C 1.849 179.323 177.584 -0.182 0.000 1.177 94 A CA 2.071 53.929 52.037 -0.298 0.000 0.636 94 A CB -1.073 17.830 19.000 -0.161 0.000 0.815 94 A HN 1.039 nan 8.150 nan 0.000 0.449 95 W N -0.456 120.844 121.300 -0.000 0.000 2.425 95 W HA 0.004 4.663 4.660 -0.001 0.000 0.277 95 W C 1.603 178.113 176.519 -0.015 0.000 1.231 95 W CA 1.361 58.709 57.345 0.006 0.000 1.248 95 W CB -1.482 27.990 29.460 0.020 0.000 1.117 95 W HN 0.083 nan 8.180 nan 0.000 0.568 96 T N 1.955 116.530 114.554 0.036 0.000 2.812 96 T HA -0.108 4.242 4.350 -0.001 0.000 0.264 96 T C 1.885 176.541 174.700 -0.074 0.000 1.042 96 T CA 1.891 64.021 62.100 0.049 0.000 1.140 96 T CB -0.346 68.499 68.868 -0.039 0.000 0.870 96 T HN 0.169 nan 8.240 nan 0.000 0.445 97 I N 0.839 121.334 120.570 -0.125 0.000 2.179 97 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 97 I C 2.480 178.540 176.117 -0.095 0.000 1.088 97 I CA 0.946 62.162 61.300 -0.140 0.000 1.357 97 I CB -0.480 37.453 38.000 -0.113 0.000 1.051 97 I HN 0.078 nan 8.210 nan 0.000 0.409 98 V N 1.111 121.006 119.914 -0.031 0.000 2.287 98 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 98 V C 2.739 178.836 176.094 0.005 0.000 1.053 98 V CA 2.128 64.430 62.300 0.003 0.000 1.027 98 V CB -1.015 30.839 31.823 0.053 0.000 0.646 98 V HN 0.513 nan 8.190 nan 0.000 0.447 99 A N -0.205 122.632 122.820 0.029 0.000 1.908 99 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 99 A C 2.341 179.908 177.584 -0.030 0.000 1.181 99 A CA 1.969 54.027 52.037 0.035 0.000 0.627 99 A CB -0.543 18.504 19.000 0.079 0.000 0.818 99 A HN 0.520 nan 8.150 nan 0.000 0.445 100 R N -0.368 120.041 120.500 -0.153 0.000 2.096 100 R HA -0.162 4.178 4.340 -0.001 0.000 0.240 100 R C 1.974 178.209 176.300 -0.108 0.000 1.139 100 R CA 1.670 57.559 56.100 -0.352 0.000 0.952 100 R CB -0.418 29.297 30.300 -0.975 0.000 0.854 100 R HN 0.545 nan 8.270 nan 0.000 0.436 101 N N 0.177 118.852 118.700 -0.043 0.000 2.135 101 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 101 N C 1.812 177.358 175.510 0.060 0.000 1.027 101 N CA 1.003 54.099 53.050 0.077 0.000 0.849 101 N CB -0.449 38.065 38.487 0.046 0.000 1.002 101 N HN 0.041 nan 8.380 nan 0.000 0.425 102 V N 1.169 121.095 119.914 0.020 0.000 2.427 102 V HA -0.052 4.068 4.120 -0.001 0.000 0.248 102 V C 2.111 178.232 176.094 0.045 0.000 1.051 102 V CA 2.090 64.395 62.300 0.009 0.000 1.048 102 V CB -0.898 30.914 31.823 -0.019 0.000 0.666 102 V HN 0.330 nan 8.190 nan 0.000 0.456 103 G N 0.031 108.867 108.800 0.060 0.000 2.440 103 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 103 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 103 G C 1.585 176.553 174.900 0.113 0.000 1.154 103 G CA 1.045 46.195 45.100 0.083 0.000 0.767 103 G HN 0.453 nan 8.290 nan 0.000 0.552 104 L N 0.259 121.578 121.223 0.161 0.000 2.042 104 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 104 L C 2.757 179.682 176.870 0.092 0.000 1.076 104 L CA 1.980 56.925 54.840 0.176 0.000 0.749 104 L CB -0.625 41.586 42.059 0.253 0.000 0.893 104 L HN 0.308 nan 8.230 nan 0.000 0.432 105 M N -0.521 119.119 119.600 0.067 0.000 2.086 105 M HA -0.249 4.231 4.480 -0.001 0.000 0.261 105 M C 2.279 178.599 176.300 0.033 0.000 1.067 105 M CA 1.785 57.104 55.300 0.032 0.000 1.116 105 M CB -0.444 32.163 32.600 0.011 0.000 1.348 105 M HN 0.185 nan 8.290 nan 0.000 0.407 106 I N 0.481 121.080 120.570 0.049 0.000 2.208 106 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 106 I C 2.350 178.507 176.117 0.066 0.000 1.097 106 I CA 1.368 62.706 61.300 0.063 0.000 1.363 106 I CB -0.451 37.595 38.000 0.076 0.000 1.051 106 I HN 0.272 nan 8.210 nan 0.000 0.413 107 L N 0.296 121.561 121.223 0.070 0.000 2.012 107 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 107 L C 2.898 179.796 176.870 0.047 0.000 1.073 107 L CA 2.295 57.176 54.840 0.068 0.000 0.748 107 L CB -1.077 41.034 42.059 0.087 0.000 0.891 107 L HN 0.467 nan 8.230 nan 0.000 0.431 108 T N -3.265 111.307 114.554 0.030 0.000 2.788 108 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 108 T C 1.896 176.578 174.700 -0.031 0.000 1.044 108 T CA 1.113 63.213 62.100 0.000 0.000 1.139 108 T CB -0.993 67.867 68.868 -0.013 0.000 0.867 108 T HN 0.413 nan 8.240 nan 0.000 0.454 109 G N 1.237 110.020 108.800 -0.028 0.000 2.404 109 G HA2 0.102 4.061 3.960 -0.001 0.000 0.215 109 G HA3 0.102 4.061 3.960 -0.001 0.000 0.215 109 G C 1.949 176.828 174.900 -0.035 0.000 1.174 109 G CA 0.829 45.880 45.100 -0.081 0.000 0.780 109 G HN 0.751 nan 8.290 nan 0.000 0.537 110 A N 1.166 124.029 122.820 0.072 0.000 1.898 110 A HA 0.300 4.620 4.320 -0.001 0.000 0.216 110 A C 2.813 180.450 177.584 0.088 0.000 1.181 110 A CA 2.191 54.300 52.037 0.119 0.000 0.620 110 A CB -0.789 18.266 19.000 0.092 0.000 0.819 110 A HN 0.765 nan 8.150 nan 0.000 0.442 111 A N -0.032 122.824 122.820 0.060 0.000 1.902 111 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 111 A C 2.515 180.132 177.584 0.055 0.000 1.181 111 A CA 2.184 54.266 52.037 0.074 0.000 0.623 111 A CB -1.065 17.977 19.000 0.069 0.000 0.818 111 A HN 1.045 nan 8.150 nan 0.000 0.443 112 A N -0.600 122.208 122.820 -0.021 0.000 1.865 112 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 112 A C 1.954 179.548 177.584 0.018 0.000 1.191 112 A CA 1.894 53.892 52.037 -0.066 0.000 0.623 112 A CB -1.096 17.780 19.000 -0.206 0.000 0.826 112 A HN 0.739 nan 8.150 nan 0.000 0.444 113 H N -1.657 117.463 119.070 0.083 0.000 2.387 113 H HA -0.139 4.417 4.556 -0.001 0.000 0.299 113 H C 2.203 177.599 175.328 0.113 0.000 1.090 113 H CA 1.292 57.396 56.048 0.092 0.000 1.332 113 H CB -0.153 29.647 29.762 0.063 0.000 1.386 113 H HN 0.551 nan 8.280 nan 0.000 0.516 114 C N 0.366 119.807 119.300 0.234 0.000 2.450 114 C HA -0.067 4.393 4.460 -0.001 0.000 0.279 114 C C 2.636 177.746 174.990 0.199 0.000 1.335 114 C CA 0.390 59.558 59.018 0.250 0.000 1.749 114 C CB -0.187 27.650 27.740 0.163 0.000 1.963 114 C HN 0.620 nan 8.230 nan 0.000 0.501 115 E N 0.667 120.963 120.200 0.160 0.000 2.110 115 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 115 E C 1.774 178.461 176.600 0.145 0.000 0.988 115 E CA 1.362 57.821 56.400 0.098 0.000 0.804 115 E CB -0.425 29.309 29.700 0.058 0.000 0.745 115 E HN 0.841 nan 8.360 nan 0.000 0.458 116 H N -0.913 118.220 119.070 0.105 0.000 2.267 116 H HA -0.103 4.452 4.556 -0.000 0.000 0.297 116 H C 2.016 177.413 175.328 0.115 0.000 1.080 116 H CA 1.801 57.939 56.048 0.149 0.000 1.278 116 H CB -0.264 29.603 29.762 0.175 0.000 1.365 116 H HN 0.239 nan 8.280 nan 0.000 0.489 117 G N -0.442 108.526 108.800 0.280 0.000 2.418 117 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.217 117 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.217 117 G C 1.541 176.465 174.900 0.039 0.000 1.158 117 G CA 0.834 46.044 45.100 0.183 0.000 0.771 117 G HN 0.556 nan 8.290 nan 0.000 0.545 118 N N -0.697 117.777 118.700 -0.377 0.000 2.120 118 N HA -0.174 4.566 4.740 -0.001 0.000 0.188 118 N C 1.979 177.375 175.510 -0.190 0.000 1.024 118 N CA 1.156 53.663 53.050 -0.906 0.000 0.852 118 N CB -0.300 37.645 38.487 -0.904 0.000 1.003 118 N HN 0.588 nan 8.380 nan 0.000 0.424 119 H N 0.120 119.117 119.070 -0.122 0.000 2.357 119 H HA -0.033 4.523 4.556 -0.001 0.000 0.301 119 H C 2.035 177.401 175.328 0.063 0.000 1.082 119 H CA 1.272 57.308 56.048 -0.020 0.000 1.342 119 H CB 0.126 29.889 29.762 0.001 0.000 1.389 119 H HN 0.256 nan 8.280 nan 0.000 0.511 120 I N 0.700 121.327 120.570 0.096 0.000 2.315 120 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 120 I C 2.924 179.133 176.117 0.153 0.000 1.117 120 I CA 0.761 62.107 61.300 0.077 0.000 1.404 120 I CB -0.460 37.657 38.000 0.196 0.000 1.071 120 I HN 0.310 nan 8.210 nan 0.000 0.419 121 A N 0.641 123.613 122.820 0.253 0.000 1.877 121 A HA -0.309 4.010 4.320 -0.001 0.000 0.216 121 A C 2.228 179.875 177.584 0.106 0.000 1.186 121 A CA 2.203 54.432 52.037 0.320 0.000 0.620 121 A CB -1.057 18.156 19.000 0.355 0.000 0.822 121 A HN 0.527 nan 8.150 nan 0.000 0.443 122 H N -0.011 119.061 119.070 0.003 0.000 2.319 122 H HA -0.006 4.550 4.556 -0.001 0.000 0.299 122 H C 2.152 177.438 175.328 -0.069 0.000 1.092 122 H CA 2.073 58.108 56.048 -0.021 0.000 1.302 122 H CB -0.280 29.484 29.762 0.003 0.000 1.373 122 H HN 0.389 nan 8.280 nan 0.000 0.497 123 A N 0.424 123.182 122.820 -0.102 0.000 1.940 123 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 123 A C 2.408 179.791 177.584 -0.334 0.000 1.176 123 A CA 1.632 53.503 52.037 -0.278 0.000 0.631 123 A CB -0.942 17.844 19.000 -0.357 0.000 0.814 123 A HN 0.497 nan 8.150 nan 0.000 0.446 124 L N -0.245 120.804 121.223 -0.291 0.000 2.056 124 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 124 L C 2.372 179.074 176.870 -0.279 0.000 1.078 124 L CA 1.777 56.416 54.840 -0.334 0.000 0.749 124 L CB -0.359 41.399 42.059 -0.503 0.000 0.901 124 L HN 0.154 nan 8.230 nan 0.000 0.433 125 V N -0.358 119.407 119.914 -0.248 0.000 2.358 125 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 125 V C 2.610 178.577 176.094 -0.212 0.000 1.047 125 V CA 1.604 63.785 62.300 -0.199 0.000 1.035 125 V CB -0.675 31.058 31.823 -0.151 0.000 0.658 125 V HN 0.430 nan 8.190 nan 0.000 0.452 126 E N -0.292 119.729 120.200 -0.299 0.000 2.058 126 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 126 E C 2.153 178.660 176.600 -0.155 0.000 0.997 126 E CA 1.471 57.723 56.400 -0.247 0.000 0.801 126 E CB -0.515 29.000 29.700 -0.309 0.000 0.746 126 E HN 0.440 nan 8.360 nan 0.000 0.450 127 M N 1.050 120.552 119.600 -0.164 0.000 2.065 127 M HA -0.148 4.332 4.480 -0.001 0.000 0.259 127 M C 2.199 178.449 176.300 -0.083 0.000 1.071 127 M CA 2.103 57.346 55.300 -0.095 0.000 1.109 127 M CB -0.837 31.696 32.600 -0.113 0.000 1.313 127 M HN 0.037 nan 8.290 nan 0.000 0.408 128 A N -0.070 122.684 122.820 -0.111 0.000 2.032 128 A HA -0.188 4.131 4.320 -0.001 0.000 0.221 128 A C 1.783 179.327 177.584 -0.067 0.000 1.165 128 A CA 1.883 53.867 52.037 -0.090 0.000 0.645 128 A CB -0.813 18.123 19.000 -0.106 0.000 0.807 128 A HN 0.768 nan 8.150 nan 0.000 0.453 129 E N -1.535 118.621 120.200 -0.073 0.000 2.465 129 E HA 0.287 4.636 4.350 -0.001 0.000 0.191 129 E C 0.964 177.540 176.600 -0.041 0.000 1.053 129 E CA 0.192 56.559 56.400 -0.055 0.000 0.869 129 E CB -0.120 29.543 29.700 -0.062 0.000 0.977 129 E HN 0.729 nan 8.360 nan 0.000 0.483 130 G N 2.213 110.991 108.800 -0.037 0.000 2.147 130 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.244 130 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.244 130 G C 0.685 175.574 174.900 -0.019 0.000 1.005 130 G CA 0.513 45.599 45.100 -0.023 0.000 0.713 130 G HN 0.264 nan 8.290 nan 0.000 0.515 131 K N -0.385 119.998 120.400 -0.029 0.000 2.358 131 K HA 0.564 4.884 4.320 -0.001 0.000 0.200 131 K C 0.895 177.491 176.600 -0.006 0.000 1.030 131 K CA 0.627 56.900 56.287 -0.023 0.000 1.097 131 K CB 1.020 33.495 32.500 -0.042 0.000 0.862 131 K HN 0.713 nan 8.250 nan 0.000 0.534 132 A N 1.957 124.786 122.820 0.016 0.000 3.266 132 A HA 0.257 4.576 4.320 -0.001 0.000 0.310 132 A C -2.252 175.416 177.584 0.140 0.000 1.066 132 A CA -0.909 51.184 52.037 0.093 0.000 0.839 132 A CB 0.467 19.515 19.000 0.079 0.000 1.192 132 A HN -0.092 nan 8.150 nan 0.000 0.496 133 P HA -0.114 nan 4.420 nan 0.000 0.222 133 P C 0.159 177.463 177.300 0.007 0.000 1.147 133 P CA 0.977 64.097 63.100 0.033 0.000 0.790 133 P CB 0.243 31.948 31.700 0.008 0.000 0.780 134 D N -1.387 118.994 120.400 -0.031 0.000 2.363 134 D HA -0.018 4.622 4.640 -0.001 0.000 0.226 134 D C 0.297 176.361 176.300 -0.393 0.000 1.020 134 D CA 0.755 54.624 54.000 -0.218 0.000 0.892 134 D CB -0.251 40.363 40.800 -0.311 0.000 0.900 134 D HN 0.307 nan 8.370 nan 0.000 0.531 135 Y N -0.252 120.057 120.300 0.015 0.000 2.602 135 Y HA 0.429 4.979 4.550 -0.001 0.000 0.342 135 Y C 0.623 176.496 175.900 -0.044 0.000 1.029 135 Y CA -0.899 57.200 58.100 -0.001 0.000 1.080 135 Y CB 2.039 40.475 38.460 -0.041 0.000 1.284 135 Y HN -0.238 nan 8.280 nan 0.000 0.485 136 S N -1.373 114.379 115.700 0.087 0.000 2.611 136 S HA 0.519 4.989 4.470 -0.001 0.000 0.268 136 S C -1.926 172.649 174.600 -0.042 0.000 1.156 136 S CA -1.118 57.088 58.200 0.010 0.000 0.817 136 S CB 0.847 64.052 63.200 0.009 0.000 1.122 136 S HN 0.337 nan 8.310 nan 0.000 0.466 137 V N 2.518 122.402 119.914 -0.050 0.000 2.370 137 V HA 0.260 4.379 4.120 -0.001 0.000 0.257 137 V C 1.040 177.117 176.094 -0.029 0.000 1.064 137 V CA 0.009 62.272 62.300 -0.061 0.000 0.975 137 V CB 0.064 31.854 31.823 -0.055 0.000 1.067 137 V HN 0.909 nan 8.190 nan 0.000 0.485 138 K N 1.926 122.312 120.400 -0.023 0.000 2.361 138 K HA 0.061 4.381 4.320 -0.001 0.000 0.196 138 K C 0.426 177.038 176.600 0.021 0.000 1.039 138 K CA 0.380 56.675 56.287 0.015 0.000 1.001 138 K CB 0.343 32.874 32.500 0.052 0.000 0.795 138 K HN 0.548 nan 8.250 nan 0.000 0.495 139 D N 0.965 121.374 120.400 0.015 0.000 2.408 139 D HA 0.075 4.714 4.640 -0.001 0.000 0.261 139 D C 0.135 176.448 176.300 0.021 0.000 1.190 139 D CA -0.030 53.986 54.000 0.027 0.000 0.910 139 D CB 0.824 41.652 40.800 0.046 0.000 1.097 139 D HN 0.003 nan 8.370 nan 0.000 0.522 140 E N 1.397 121.606 120.200 0.015 0.000 2.110 140 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 140 E C 1.734 178.347 176.600 0.022 0.000 0.988 140 E CA 1.018 57.426 56.400 0.012 0.000 0.804 140 E CB 0.270 29.974 29.700 0.007 0.000 0.745 140 E HN 0.507 nan 8.360 nan 0.000 0.458 141 A N 1.761 124.597 122.820 0.027 0.000 1.873 141 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 141 A C 2.096 179.706 177.584 0.044 0.000 1.186 141 A CA 1.735 53.791 52.037 0.032 0.000 0.616 141 A CB -0.338 18.682 19.000 0.032 0.000 0.823 141 A HN 0.016 nan 8.150 nan 0.000 0.442 142 K N -0.339 120.094 120.400 0.055 0.000 2.020 142 K HA -0.180 4.140 4.320 -0.001 0.000 0.212 142 K C 1.791 178.443 176.600 0.086 0.000 1.050 142 K CA 1.710 58.043 56.287 0.077 0.000 0.929 142 K CB -0.660 31.894 32.500 0.090 0.000 0.714 142 K HN 0.326 nan 8.250 nan 0.000 0.443 143 L N 1.381 122.645 121.223 0.068 0.000 1.978 143 L HA -0.267 4.073 4.340 -0.001 0.000 0.218 143 L C 1.716 178.623 176.870 0.061 0.000 1.075 143 L CA 2.094 56.971 54.840 0.063 0.000 0.767 143 L CB -0.550 41.520 42.059 0.018 0.000 0.890 143 L HN 0.195 nan 8.230 nan 0.000 0.434 144 K N -1.017 119.408 120.400 0.040 0.000 2.148 144 K HA -0.189 4.130 4.320 -0.001 0.000 0.204 144 K C 2.045 178.663 176.600 0.030 0.000 1.050 144 K CA 1.137 57.442 56.287 0.030 0.000 0.942 144 K CB -0.180 32.332 32.500 0.019 0.000 0.724 144 K HN 0.285 nan 8.250 nan 0.000 0.446 145 E N 1.272 121.495 120.200 0.037 0.000 2.058 145 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 145 E C 1.848 178.465 176.600 0.028 0.000 0.997 145 E CA 1.235 57.654 56.400 0.032 0.000 0.801 145 E CB -0.246 29.481 29.700 0.046 0.000 0.746 145 E HN 0.007 nan 8.360 nan 0.000 0.450 146 V N -0.087 119.869 119.914 0.070 0.000 2.295 146 V HA -0.340 3.780 4.120 -0.001 0.000 0.246 146 V C 2.656 178.762 176.094 0.021 0.000 1.049 146 V CA 1.771 64.118 62.300 0.079 0.000 1.024 146 V CB -0.710 31.263 31.823 0.250 0.000 0.648 146 V HN 0.427 nan 8.190 nan 0.000 0.447 147 C N -0.185 119.150 119.300 0.060 0.000 2.376 147 C HA -0.236 4.223 4.460 -0.001 0.000 0.275 147 C C 2.953 177.930 174.990 -0.023 0.000 1.200 147 C CA 1.777 60.813 59.018 0.030 0.000 1.756 147 C CB -1.232 26.530 27.740 0.037 0.000 2.050 147 C HN 0.564 nan 8.230 nan 0.000 0.460 148 R N 1.106 121.593 120.500 -0.021 0.000 2.083 148 R HA -0.200 4.139 4.340 -0.001 0.000 0.237 148 R C 2.459 178.714 176.300 -0.075 0.000 1.137 148 R CA 2.123 58.201 56.100 -0.037 0.000 0.951 148 R CB -0.553 29.733 30.300 -0.023 0.000 0.851 148 R HN 0.616 nan 8.270 nan 0.000 0.434 149 R N 0.729 121.170 120.500 -0.099 0.000 2.103 149 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 149 R C 1.872 178.038 176.300 -0.224 0.000 1.142 149 R CA 2.077 58.081 56.100 -0.160 0.000 0.960 149 R CB -0.382 29.800 30.300 -0.198 0.000 0.858 149 R HN 0.304 nan 8.270 nan 0.000 0.439 150 V N -1.840 117.916 119.914 -0.262 0.000 3.499 150 V HA 0.409 4.529 4.120 -0.001 0.000 0.308 150 V C 0.847 176.847 176.094 -0.156 0.000 1.319 150 V CA 0.326 62.443 62.300 -0.305 0.000 1.194 150 V CB -0.259 31.245 31.823 -0.530 0.000 1.072 150 V HN 0.532 nan 8.190 nan 0.000 0.426 151 G N 0.904 109.640 108.800 -0.107 0.000 2.153 151 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 151 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 151 G C -0.042 174.837 174.900 -0.035 0.000 0.994 151 G CA 0.443 45.505 45.100 -0.062 0.000 0.698 151 G HN 0.652 nan 8.290 nan 0.000 0.521 152 I N 1.043 121.596 120.570 -0.029 0.000 2.416 152 I HA 0.172 4.342 4.170 -0.001 0.000 0.288 152 I C 0.587 176.702 176.117 -0.003 0.000 1.051 152 I CA -0.572 60.727 61.300 -0.002 0.000 1.375 152 I CB 0.881 38.893 38.000 0.020 0.000 1.407 152 I HN -0.026 nan 8.210 nan 0.000 0.516 153 E N 5.691 125.891 120.200 -0.000 0.000 2.292 153 E HA 0.019 4.368 4.350 -0.001 0.000 0.265 153 E C 0.724 177.326 176.600 0.002 0.000 1.093 153 E CA 0.113 56.513 56.400 -0.001 0.000 0.922 153 E CB 1.307 31.007 29.700 0.000 0.000 1.001 153 E HN 0.433 nan 8.360 nan 0.000 0.444 154 V N 3.729 123.644 119.914 0.001 0.000 2.649 154 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 154 V C 0.845 176.941 176.094 0.002 0.000 1.054 154 V CA 0.753 63.056 62.300 0.003 0.000 1.073 154 V CB -0.105 31.720 31.823 0.004 0.000 0.699 154 V HN 0.550 nan 8.190 nan 0.000 0.463 155 E N 0.540 120.741 120.200 0.001 0.000 2.493 155 E HA 0.227 4.577 4.350 -0.001 0.000 0.255 155 E C 1.170 177.770 176.600 0.001 0.000 0.999 155 E CA 0.854 57.255 56.400 0.001 0.000 0.934 155 E CB 0.229 29.928 29.700 -0.000 0.000 0.940 155 E HN 0.510 nan 8.360 nan 0.000 0.473 156 G N 3.542 112.343 108.800 0.001 0.000 2.132 156 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.234 156 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.234 156 G C -0.026 174.874 174.900 -0.000 0.000 0.989 156 G CA 0.129 45.229 45.100 0.000 0.000 0.676 156 G HN 0.429 nan 8.290 nan 0.000 0.522 157 K N 0.575 120.975 120.400 -0.000 0.000 2.318 157 K HA 0.636 4.956 4.320 -0.001 0.000 0.249 157 K C 0.709 177.307 176.600 -0.003 0.000 0.942 157 K CA -0.111 56.175 56.287 -0.001 0.000 0.808 157 K CB 1.748 34.248 32.500 0.000 0.000 1.189 157 K HN 0.367 nan 8.250 nan 0.000 0.428 158 S N 0.013 115.709 115.700 -0.006 0.000 2.600 158 S HA 0.004 4.474 4.470 -0.001 0.000 0.265 158 S C 1.399 175.992 174.600 -0.011 0.000 1.325 158 S CA -0.490 57.705 58.200 -0.008 0.000 1.002 158 S CB 1.174 64.368 63.200 -0.010 0.000 0.921 158 S HN 0.542 nan 8.310 nan 0.000 0.554 159 V N 1.120 121.026 119.914 -0.013 0.000 2.490 159 V HA -0.085 4.035 4.120 -0.001 0.000 0.250 159 V C 1.806 177.881 176.094 -0.030 0.000 1.061 159 V CA 1.506 63.794 62.300 -0.019 0.000 1.064 159 V CB -1.120 30.693 31.823 -0.017 0.000 0.670 159 V HN 0.852 nan 8.190 nan 0.000 0.461 160 L N -0.133 121.072 121.223 -0.030 0.000 2.093 160 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 160 L C 2.840 179.687 176.870 -0.039 0.000 1.085 160 L CA 2.093 56.910 54.840 -0.040 0.000 0.755 160 L CB -0.609 41.430 42.059 -0.034 0.000 0.904 160 L HN 0.410 nan 8.230 nan 0.000 0.435 161 E N 0.189 120.373 120.200 -0.026 0.000 2.106 161 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 161 E C 2.349 178.938 176.600 -0.018 0.000 0.984 161 E CA 0.924 57.312 56.400 -0.019 0.000 0.806 161 E CB -0.034 29.660 29.700 -0.010 0.000 0.750 161 E HN 0.442 nan 8.360 nan 0.000 0.458 162 L N 0.474 121.687 121.223 -0.017 0.000 2.046 162 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 162 L C 2.576 179.429 176.870 -0.029 0.000 1.077 162 L CA 0.969 55.802 54.840 -0.011 0.000 0.747 162 L CB -0.451 41.605 42.059 -0.005 0.000 0.896 162 L HN 0.152 nan 8.230 nan 0.000 0.432 163 A N -0.429 122.351 122.820 -0.066 0.000 1.933 163 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 163 A C 2.248 179.750 177.584 -0.137 0.000 1.175 163 A CA 1.878 53.835 52.037 -0.133 0.000 0.628 163 A CB -0.499 18.413 19.000 -0.147 0.000 0.814 163 A HN 0.495 nan 8.150 nan 0.000 0.444 164 Q N -0.440 119.310 119.800 -0.083 0.000 2.016 164 Q HA -0.208 4.132 4.340 -0.001 0.000 0.200 164 Q C 2.080 178.067 176.000 -0.021 0.000 0.978 164 Q CA 1.858 57.624 55.803 -0.062 0.000 0.833 164 Q CB -0.236 28.477 28.738 -0.042 0.000 0.895 164 Q HN 0.751 nan 8.270 nan 0.000 0.427 165 E N -0.712 119.489 120.200 0.002 0.000 2.077 165 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 165 E C 1.964 178.621 176.600 0.095 0.000 0.989 165 E CA 1.168 57.593 56.400 0.041 0.000 0.800 165 E CB 0.001 29.723 29.700 0.038 0.000 0.746 165 E HN 0.308 nan 8.360 nan 0.000 0.452 166 V N 0.104 120.077 119.914 0.098 0.000 2.453 166 V HA -0.101 4.018 4.120 -0.001 0.000 0.247 166 V C 2.081 178.345 176.094 0.283 0.000 1.048 166 V CA 2.098 64.546 62.300 0.247 0.000 1.049 166 V CB -0.449 31.527 31.823 0.256 0.000 0.672 166 V HN 0.494 nan 8.190 nan 0.000 0.457 167 G N -0.739 108.070 108.800 0.014 0.000 2.446 167 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 167 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 167 G C 1.375 176.358 174.900 0.137 0.000 1.168 167 G CA 1.044 46.137 45.100 -0.011 0.000 0.771 167 G HN 0.597 nan 8.290 nan 0.000 0.551 168 E N 0.082 120.344 120.200 0.103 0.000 2.077 168 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 168 E C 2.378 179.080 176.600 0.170 0.000 0.989 168 E CA 1.215 57.688 56.400 0.121 0.000 0.800 168 E CB -0.083 29.667 29.700 0.083 0.000 0.746 168 E HN 0.363 nan 8.360 nan 0.000 0.452 169 K N 0.895 121.428 120.400 0.222 0.000 2.044 169 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 169 K C 1.967 178.765 176.600 0.330 0.000 1.049 169 K CA 1.497 57.965 56.287 0.302 0.000 0.927 169 K CB -0.257 32.481 32.500 0.396 0.000 0.713 169 K HN 0.132 nan 8.250 nan 0.000 0.443 170 A N 0.572 123.513 122.820 0.201 0.000 1.902 170 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 170 A C 2.141 179.758 177.584 0.055 0.000 1.181 170 A CA 1.556 53.443 52.037 -0.251 0.000 0.623 170 A CB -0.705 17.994 19.000 -0.501 0.000 0.818 170 A HN 0.323 nan 8.150 nan 0.000 0.443 171 L N -0.573 120.791 121.223 0.237 0.000 2.079 171 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 171 L C 2.517 179.542 176.870 0.258 0.000 1.081 171 L CA 1.708 56.751 54.840 0.337 0.000 0.752 171 L CB -0.742 41.454 42.059 0.228 0.000 0.896 171 L HN 0.481 nan 8.230 nan 0.000 0.433 172 E N 0.029 120.333 120.200 0.173 0.000 2.171 172 E HA -0.259 4.091 4.350 -0.001 0.000 0.197 172 E C 1.641 178.295 176.600 0.090 0.000 0.997 172 E CA 1.433 57.913 56.400 0.135 0.000 0.810 172 E CB -0.114 29.662 29.700 0.126 0.000 0.738 172 E HN 0.466 nan 8.360 nan 0.000 0.467 173 D N -0.365 120.038 120.400 0.005 0.000 2.178 173 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 173 D C 1.456 177.587 176.300 -0.282 0.000 0.974 173 D CA 0.743 54.642 54.000 -0.168 0.000 0.841 173 D CB -0.124 40.481 40.800 -0.325 0.000 0.953 173 D HN 0.158 nan 8.370 nan 0.000 0.478 174 F N 0.489 120.424 119.950 -0.025 0.000 2.259 174 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 174 F C 2.417 178.287 175.800 0.117 0.000 1.088 174 F CA 0.660 58.647 58.000 -0.022 0.000 1.358 174 F CB 0.073 39.092 39.000 0.032 0.000 1.040 174 F HN -0.171 nan 8.300 nan 0.000 0.505 175 R N -0.082 120.580 120.500 0.269 0.000 2.173 175 R HA 0.059 4.399 4.340 -0.001 0.000 0.208 175 R C 0.980 177.387 176.300 0.178 0.000 1.035 175 R CA -0.081 56.151 56.100 0.220 0.000 1.004 175 R CB -0.137 30.265 30.300 0.170 0.000 0.917 175 R HN 0.111 nan 8.270 nan 0.000 0.462 176 R N 1.661 122.254 120.500 0.154 0.000 2.570 176 R HA 0.070 4.410 4.340 -0.001 0.000 0.277 176 R C -0.312 176.127 176.300 0.232 0.000 1.039 176 R CA 0.179 56.374 56.100 0.159 0.000 1.065 176 R CB 0.386 30.771 30.300 0.142 0.000 0.964 176 R HN 0.001 nan 8.270 nan 0.000 0.428 177 L N 3.079 124.402 121.223 0.167 0.000 2.387 177 L HA 0.346 4.686 4.340 -0.001 0.000 0.266 177 L C 0.451 177.257 176.870 -0.107 0.000 1.059 177 L CA -0.833 54.074 54.840 0.112 0.000 0.801 177 L CB 1.053 43.131 42.059 0.031 0.000 1.223 177 L HN 0.598 nan 8.230 nan 0.000 0.456 178 K N 0.519 120.592 120.400 -0.544 0.000 2.511 178 K HA 0.041 4.360 4.320 -0.001 0.000 0.280 178 K C 0.926 177.223 176.600 -0.505 0.000 1.008 178 K CA 1.116 56.683 56.287 -1.200 0.000 1.050 178 K CB 0.138 32.083 32.500 -0.924 0.000 0.889 178 K HN 0.825 nan 8.250 nan 0.000 0.484 179 G N 3.302 111.850 108.800 -0.419 0.000 2.184 179 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 179 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 179 G C 0.394 175.249 174.900 -0.075 0.000 0.975 179 G CA 0.654 45.654 45.100 -0.166 0.000 0.642 179 G HN 0.812 nan 8.290 nan 0.000 0.536 180 E N 0.028 120.196 120.200 -0.053 0.000 2.474 180 E HA 0.441 4.791 4.350 -0.001 0.000 0.195 180 E C 1.403 178.032 176.600 0.048 0.000 1.039 180 E CA 0.467 56.873 56.400 0.010 0.000 0.881 180 E CB 0.361 30.078 29.700 0.027 0.000 0.970 180 E HN 1.258 nan 8.360 nan 0.000 0.486 181 G N 1.113 109.956 108.800 0.071 0.000 2.280 181 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.277 181 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.277 181 G C -1.438 173.534 174.900 0.120 0.000 1.288 181 G CA -0.994 44.155 45.100 0.081 0.000 1.075 181 G HN 0.092 nan 8.290 nan 0.000 0.480 182 E N -0.238 120.014 120.200 0.088 0.000 2.288 182 E HA 0.600 4.950 4.350 -0.001 0.000 0.268 182 E C 0.117 176.744 176.600 0.044 0.000 0.885 182 E CA -0.500 55.945 56.400 0.076 0.000 0.767 182 E CB 2.267 32.001 29.700 0.057 0.000 1.220 182 E HN 1.081 nan 8.360 nan 0.000 0.427 183 A N 2.090 124.917 122.820 0.011 0.000 2.515 183 A HA 0.046 4.366 4.320 -0.001 0.000 0.263 183 A C 1.102 178.687 177.584 0.001 0.000 1.096 183 A CA 0.122 52.147 52.037 -0.020 0.000 0.769 183 A CB -0.141 18.804 19.000 -0.091 0.000 1.040 183 A HN 0.707 nan 8.150 nan 0.000 0.505 184 T N 2.699 117.277 114.554 0.039 0.000 2.652 184 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 184 T C 1.411 176.065 174.700 -0.077 0.000 1.039 184 T CA 1.550 63.648 62.100 -0.002 0.000 1.153 184 T CB -0.179 68.728 68.868 0.064 0.000 0.863 184 T HN 0.818 nan 8.240 nan 0.000 0.428 185 W N 0.867 122.033 121.300 -0.223 0.000 2.525 185 W HA 0.032 4.692 4.660 -0.000 0.000 0.259 185 W C 2.020 178.355 176.519 -0.306 0.000 1.253 185 W CA 0.062 57.219 57.345 -0.313 0.000 1.262 185 W CB -0.295 28.928 29.460 -0.395 0.000 1.122 185 W HN 0.260 nan 8.180 nan 0.000 0.607 186 L N 0.236 121.438 121.223 -0.034 0.000 2.071 186 L HA -0.128 4.211 4.340 -0.001 0.000 0.201 186 L C 2.251 179.115 176.870 -0.009 0.000 1.076 186 L CA 1.714 56.571 54.840 0.028 0.000 0.755 186 L CB -1.027 41.046 42.059 0.023 0.000 0.915 186 L HN -0.286 nan 8.230 nan 0.000 0.445 187 M N -0.365 119.212 119.600 -0.038 0.000 2.296 187 M HA -0.053 4.427 4.480 -0.001 0.000 0.265 187 M C 2.023 178.259 176.300 -0.108 0.000 1.064 187 M CA 1.740 57.013 55.300 -0.046 0.000 1.109 187 M CB -1.974 30.607 32.600 -0.031 0.000 1.396 187 M HN 0.584 nan 8.290 nan 0.000 0.430 188 T N -3.508 110.933 114.554 -0.188 0.000 3.081 188 T HA 0.058 4.408 4.350 -0.001 0.000 0.250 188 T C 1.335 175.885 174.700 -0.249 0.000 1.100 188 T CA 0.985 62.940 62.100 -0.242 0.000 1.038 188 T CB -0.570 68.081 68.868 -0.362 0.000 0.962 188 T HN 0.438 nan 8.240 nan 0.000 0.516 189 T N 0.196 114.611 114.554 -0.231 0.000 3.084 189 T HA 0.475 4.824 4.350 -0.001 0.000 0.270 189 T C 0.484 175.138 174.700 -0.078 0.000 1.008 189 T CA -0.765 61.216 62.100 -0.199 0.000 0.900 189 T CB -0.629 68.013 68.868 -0.377 0.000 1.084 189 T HN 0.702 nan 8.240 nan 0.000 0.538 190 I N -0.769 119.753 120.570 -0.080 0.000 2.957 190 I HA 0.690 4.860 4.170 -0.001 0.000 0.310 190 I C -0.536 175.524 176.117 -0.095 0.000 1.063 190 I CA -1.530 59.717 61.300 -0.088 0.000 1.033 190 I CB 1.649 39.593 38.000 -0.093 0.000 1.230 190 I HN -0.023 nan 8.210 nan 0.000 0.447 191 N N 2.006 120.640 118.700 -0.109 0.000 2.347 191 N HA 0.080 4.820 4.740 -0.001 0.000 0.253 191 N C 0.365 175.806 175.510 -0.115 0.000 1.274 191 N CA -0.140 52.849 53.050 -0.101 0.000 0.941 191 N CB 0.410 38.839 38.487 -0.097 0.000 1.200 191 N HN 0.660 nan 8.380 nan 0.000 0.514 192 E N -0.184 119.960 120.200 -0.094 0.000 2.152 192 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 192 E C 1.738 178.269 176.600 -0.115 0.000 0.983 192 E CA 1.181 57.527 56.400 -0.090 0.000 0.818 192 E CB -0.810 28.851 29.700 -0.065 0.000 0.758 192 E HN 0.855 nan 8.360 nan 0.000 0.467 193 G N 1.685 110.412 108.800 -0.121 0.000 2.442 193 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 193 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 193 G C 1.712 176.463 174.900 -0.249 0.000 1.141 193 G CA 0.380 45.399 45.100 -0.136 0.000 0.763 193 G HN 0.089 nan 8.290 nan 0.000 0.554 194 R N 0.499 120.796 120.500 -0.338 0.000 2.075 194 R HA 0.098 4.437 4.340 -0.001 0.000 0.226 194 R C 2.574 178.452 176.300 -0.703 0.000 1.114 194 R CA 0.959 56.648 56.100 -0.685 0.000 0.972 194 R CB -0.691 29.253 30.300 -0.593 0.000 0.869 194 R HN 0.346 nan 8.270 nan 0.000 0.437 195 K N 0.938 121.151 120.400 -0.312 0.000 2.044 195 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 195 K C 2.090 178.625 176.600 -0.109 0.000 1.049 195 K CA 1.783 57.989 56.287 -0.134 0.000 0.927 195 K CB -0.098 32.359 32.500 -0.073 0.000 0.713 195 K HN 0.270 nan 8.250 nan 0.000 0.443 196 E N 0.497 120.620 120.200 -0.128 0.000 2.077 196 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 196 E C 1.968 178.526 176.600 -0.070 0.000 0.989 196 E CA 1.079 57.438 56.400 -0.069 0.000 0.800 196 E CB 0.047 29.710 29.700 -0.060 0.000 0.746 196 E HN 0.078 nan 8.360 nan 0.000 0.452 197 K N 0.829 121.101 120.400 -0.212 0.000 2.026 197 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 197 K C 1.626 178.186 176.600 -0.067 0.000 1.048 197 K CA 1.458 57.577 56.287 -0.280 0.000 0.929 197 K CB -0.364 31.844 32.500 -0.487 0.000 0.713 197 K HN 0.122 nan 8.250 nan 0.000 0.439 198 F N 0.107 120.045 119.950 -0.020 0.000 2.186 198 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 198 F C 2.309 178.157 175.800 0.080 0.000 1.090 198 F CA 0.527 58.544 58.000 0.028 0.000 1.307 198 F CB -0.079 38.914 39.000 -0.012 0.000 1.019 198 F HN -0.037 nan 8.300 nan 0.000 0.489 199 R N 0.385 121.019 120.500 0.224 0.000 2.062 199 R HA -0.130 4.210 4.340 -0.001 0.000 0.231 199 R C 2.407 178.818 176.300 0.185 0.000 1.136 199 R CA 2.116 58.318 56.100 0.170 0.000 0.948 199 R CB -0.991 29.371 30.300 0.103 0.000 0.845 199 R HN 0.314 nan 8.270 nan 0.000 0.430 200 T N -1.781 112.894 114.554 0.202 0.000 2.833 200 T HA -0.150 4.200 4.350 -0.001 0.000 0.269 200 T C 1.462 176.309 174.700 0.245 0.000 1.054 200 T CA 1.219 63.446 62.100 0.211 0.000 1.135 200 T CB -0.332 68.671 68.868 0.225 0.000 0.869 200 T HN 0.415 nan 8.240 nan 0.000 0.466 201 H N 0.725 119.883 119.070 0.147 0.000 2.539 201 H HA 0.237 4.793 4.556 -0.001 0.000 0.269 201 H C 0.832 176.319 175.328 0.264 0.000 0.980 201 H CA -0.005 56.171 56.048 0.214 0.000 1.152 201 H CB 0.054 29.890 29.762 0.123 0.000 1.407 201 H HN 0.320 nan 8.280 nan 0.000 0.564 202 N N 1.232 120.111 118.700 0.298 0.000 2.738 202 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 202 N C 0.397 176.049 175.510 0.237 0.000 1.047 202 N CA 0.748 53.943 53.050 0.242 0.000 0.707 202 N CB -1.377 37.238 38.487 0.213 0.000 0.937 202 N HN 0.329 nan 8.380 nan 0.000 0.545 203 V N -3.040 116.990 119.914 0.194 0.000 3.276 203 V HA 0.435 4.554 4.120 -0.001 0.000 0.319 203 V C 0.662 176.719 176.094 -0.062 0.000 1.427 203 V CA -0.240 62.090 62.300 0.050 0.000 1.102 203 V CB 0.660 32.441 31.823 -0.070 0.000 1.020 203 V HN 0.065 nan 8.190 nan 0.000 0.456 204 V N 4.646 124.590 119.914 0.051 0.000 2.479 204 V HA 0.258 4.378 4.120 -0.001 0.000 0.281 204 V C -1.745 174.328 176.094 -0.035 0.000 1.031 204 V CA -1.016 61.292 62.300 0.014 0.000 1.038 204 V CB 0.569 32.454 31.823 0.102 0.000 0.981 204 V HN 0.428 nan 8.190 nan 0.000 0.478 205 P HA 0.112 nan 4.420 nan 0.000 0.268 205 P C 0.210 177.394 177.300 -0.193 0.000 1.204 205 P CA -0.031 62.866 63.100 -0.337 0.000 0.768 205 P CB 0.566 32.062 31.700 -0.340 0.000 0.842 206 F N 1.727 121.669 119.950 -0.014 0.000 2.085 206 F HA 0.344 4.870 4.527 -0.001 0.000 0.284 206 F C 1.378 177.166 175.800 -0.019 0.000 1.127 206 F CA 0.431 58.429 58.000 -0.003 0.000 1.164 206 F CB -1.386 37.623 39.000 0.015 0.000 1.035 206 F HN 0.295 nan 8.300 nan 0.000 0.481 207 G N -0.614 108.247 108.800 0.101 0.000 2.473 207 G HA2 0.545 4.505 3.960 -0.001 0.000 0.321 207 G HA3 0.545 4.505 3.960 -0.001 0.000 0.321 207 G C 0.233 175.024 174.900 -0.181 0.000 1.200 207 G CA -0.691 44.405 45.100 -0.006 0.000 0.963 207 G HN 0.283 nan 8.290 nan 0.000 0.483 208 I N -0.295 120.141 120.570 -0.224 0.000 2.133 208 I HA -0.148 4.022 4.170 -0.001 0.000 0.238 208 I C 2.436 178.442 176.117 -0.185 0.000 1.074 208 I CA 1.287 62.416 61.300 -0.285 0.000 1.342 208 I CB -0.323 37.415 38.000 -0.437 0.000 1.053 208 I HN 0.611 nan 8.210 nan 0.000 0.404 209 H N 0.417 119.546 119.070 0.097 0.000 2.353 209 H HA -0.108 4.448 4.556 -0.001 0.000 0.300 209 H C 2.304 177.683 175.328 0.086 0.000 1.090 209 H CA 1.410 57.518 56.048 0.100 0.000 1.327 209 H CB -0.196 29.640 29.762 0.122 0.000 1.383 209 H HN 0.368 nan 8.280 nan 0.000 0.508 210 A N 0.277 123.229 122.820 0.219 0.000 1.933 210 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 210 A C 2.419 180.140 177.584 0.228 0.000 1.175 210 A CA 1.844 54.050 52.037 0.281 0.000 0.628 210 A CB -0.596 18.678 19.000 0.456 0.000 0.814 210 A HN 0.362 nan 8.150 nan 0.000 0.444 211 S N -0.120 115.504 115.700 -0.127 0.000 2.368 211 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 211 S C 1.806 176.370 174.600 -0.060 0.000 1.029 211 S CA 1.372 59.370 58.200 -0.338 0.000 0.988 211 S CB -0.492 62.362 63.200 -0.577 0.000 0.838 211 S HN 0.545 nan 8.310 nan 0.000 0.462 212 I N 1.209 121.770 120.570 -0.014 0.000 2.099 212 I HA -0.230 3.939 4.170 -0.001 0.000 0.239 212 I C 2.748 178.922 176.117 0.095 0.000 1.066 212 I CA 1.406 62.736 61.300 0.051 0.000 1.324 212 I CB -0.516 37.530 38.000 0.077 0.000 1.037 212 I HN 0.297 nan 8.210 nan 0.000 0.401 213 S N 0.240 116.014 115.700 0.123 0.000 2.387 213 S HA -0.293 4.177 4.470 -0.001 0.000 0.230 213 S C 1.981 176.665 174.600 0.140 0.000 1.035 213 S CA 2.140 60.419 58.200 0.132 0.000 1.014 213 S CB -0.291 62.995 63.200 0.143 0.000 0.836 213 S HN 0.464 nan 8.310 nan 0.000 0.466 214 E N 0.589 120.891 120.200 0.170 0.000 2.077 214 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 214 E C 1.883 178.572 176.600 0.148 0.000 0.989 214 E CA 1.276 57.786 56.400 0.183 0.000 0.800 214 E CB -0.583 29.291 29.700 0.291 0.000 0.746 214 E HN 0.500 nan 8.360 nan 0.000 0.452 215 L N -0.353 120.948 121.223 0.129 0.000 2.072 215 L HA -0.050 4.290 4.340 -0.001 0.000 0.205 215 L C 2.175 179.128 176.870 0.139 0.000 1.079 215 L CA 1.249 56.163 54.840 0.122 0.000 0.752 215 L CB -0.493 41.628 42.059 0.102 0.000 0.906 215 L HN 0.112 nan 8.230 nan 0.000 0.436 216 V N 0.782 120.783 119.914 0.144 0.000 2.282 216 V HA -0.395 3.725 4.120 -0.001 0.000 0.249 216 V C 2.530 178.734 176.094 0.184 0.000 1.057 216 V CA 2.245 64.647 62.300 0.170 0.000 1.032 216 V CB -1.245 30.662 31.823 0.140 0.000 0.645 216 V HN 0.731 nan 8.190 nan 0.000 0.447 217 N N 0.139 118.930 118.700 0.151 0.000 2.036 217 N HA -0.295 4.445 4.740 -0.001 0.000 0.195 217 N C 1.964 177.566 175.510 0.153 0.000 1.037 217 N CA 2.157 55.291 53.050 0.139 0.000 0.855 217 N CB -0.145 38.404 38.487 0.102 0.000 1.033 217 N HN 0.615 nan 8.380 nan 0.000 0.423 218 Q N -0.290 119.590 119.800 0.134 0.000 2.291 218 Q HA -0.020 4.320 4.340 -0.001 0.000 0.206 218 Q C 1.907 177.973 176.000 0.110 0.000 0.976 218 Q CA 1.230 57.103 55.803 0.117 0.000 0.875 218 Q CB -0.047 28.754 28.738 0.104 0.000 0.927 218 Q HN 0.529 nan 8.270 nan 0.000 0.450 219 A N -0.031 122.865 122.820 0.127 0.000 2.119 219 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 219 A C 0.552 178.227 177.584 0.150 0.000 1.152 219 A CA 0.053 52.132 52.037 0.070 0.000 0.708 219 A CB -0.466 18.617 19.000 0.138 0.000 0.805 219 A HN 0.405 nan 8.150 nan 0.000 0.460 220 H N 0.066 119.221 119.070 0.143 0.000 2.948 220 H HA 0.183 4.739 4.556 -0.001 0.000 0.351 220 H C 0.807 176.194 175.328 0.098 0.000 1.079 220 H CA -0.180 55.957 56.048 0.149 0.000 1.407 220 H CB 0.312 30.138 29.762 0.107 0.000 1.373 220 H HN 0.287 nan 8.280 nan 0.000 0.605 221 M N 4.284 123.669 119.600 -0.359 0.000 2.255 221 M HA -0.015 4.465 4.480 -0.001 0.000 0.356 221 M C 0.876 177.258 176.300 0.138 0.000 1.338 221 M CA 1.790 57.017 55.300 -0.122 0.000 0.962 221 M CB -1.036 31.436 32.600 -0.213 0.000 1.877 221 M HN 1.086 nan 8.290 nan 0.000 0.463 222 G N 4.461 113.314 108.800 0.088 0.000 2.176 222 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.252 222 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.252 222 G C 0.273 175.241 174.900 0.115 0.000 1.024 222 G CA 0.544 45.704 45.100 0.100 0.000 0.755 222 G HN 0.625 nan 8.290 nan 0.000 0.507 223 M N -0.473 119.197 119.600 0.118 0.000 2.276 223 M HA 0.374 4.853 4.480 -0.001 0.000 0.202 223 M C 0.626 176.973 176.300 0.079 0.000 1.530 223 M CA -0.060 55.303 55.300 0.105 0.000 1.810 223 M CB -0.856 31.823 32.600 0.132 0.000 1.057 223 M HN 0.078 nan 8.290 nan 0.000 0.864 224 D N 1.271 121.717 120.400 0.077 0.000 2.350 224 D HA 0.105 4.745 4.640 -0.001 0.000 0.249 224 D C -0.285 176.069 176.300 0.091 0.000 1.119 224 D CA 0.436 54.483 54.000 0.077 0.000 0.886 224 D CB 0.528 41.373 40.800 0.076 0.000 1.195 224 D HN 0.321 nan 8.370 nan 0.000 0.437 225 N N 1.777 120.549 118.700 0.121 0.000 2.238 225 N HA 0.010 4.750 4.740 -0.001 0.000 0.235 225 N C -1.191 174.511 175.510 0.320 0.000 1.209 225 N CA -0.301 52.876 53.050 0.212 0.000 0.879 225 N CB 0.468 39.060 38.487 0.176 0.000 1.136 225 N HN 0.284 nan 8.380 nan 0.000 0.517 226 D N 0.391 120.884 120.400 0.155 0.000 2.280 226 D HA 0.189 4.828 4.640 -0.001 0.000 0.236 226 D C -1.715 174.564 176.300 -0.035 0.000 1.082 226 D CA -1.953 52.066 54.000 0.031 0.000 0.834 226 D CB 2.095 42.884 40.800 -0.018 0.000 1.100 226 D HN 0.106 nan 8.370 nan 0.000 0.486 227 P HA -0.103 nan 4.420 nan 0.000 0.217 227 P C 1.566 178.797 177.300 -0.115 0.000 1.151 227 P CA 0.434 63.423 63.100 -0.184 0.000 0.828 227 P CB 0.599 32.002 31.700 -0.496 0.000 0.788 228 V N 0.527 120.316 119.914 -0.208 0.000 2.323 228 V HA -0.180 3.939 4.120 -0.001 0.000 0.244 228 V C 2.556 178.450 176.094 -0.333 0.000 1.041 228 V CA 2.135 64.255 62.300 -0.299 0.000 1.025 228 V CB -1.808 29.756 31.823 -0.433 0.000 0.656 228 V HN 0.088 nan 8.190 nan 0.000 0.451 229 N N 0.314 118.880 118.700 -0.224 0.000 2.061 229 N HA -0.173 4.567 4.740 -0.001 0.000 0.193 229 N C 1.674 177.214 175.510 0.052 0.000 1.030 229 N CA 1.649 54.651 53.050 -0.081 0.000 0.856 229 N CB -0.329 38.136 38.487 -0.036 0.000 1.023 229 N HN 0.407 nan 8.380 nan 0.000 0.424 230 L N -0.797 120.460 121.223 0.058 0.000 2.093 230 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 230 L C 2.135 179.093 176.870 0.148 0.000 1.085 230 L CA 0.606 55.507 54.840 0.102 0.000 0.755 230 L CB -0.278 41.839 42.059 0.096 0.000 0.904 230 L HN 0.075 nan 8.230 nan 0.000 0.435 231 V N -0.918 119.103 119.914 0.178 0.000 2.358 231 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 231 V C 2.298 178.615 176.094 0.371 0.000 1.047 231 V CA 1.547 64.002 62.300 0.257 0.000 1.035 231 V CB -0.513 31.483 31.823 0.288 0.000 0.658 231 V HN 0.213 nan 8.190 nan 0.000 0.452 232 F N 0.412 120.425 119.950 0.105 0.000 2.134 232 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 232 F C 2.838 178.678 175.800 0.067 0.000 1.097 232 F CA 1.554 59.624 58.000 0.116 0.000 1.264 232 F CB -1.320 37.776 39.000 0.160 0.000 1.001 232 F HN 0.129 nan 8.300 nan 0.000 0.479 233 S N -0.177 115.677 115.700 0.257 0.000 2.370 233 S HA -0.183 4.287 4.470 -0.001 0.000 0.226 233 S C 2.355 177.011 174.600 0.094 0.000 1.033 233 S CA 1.182 59.474 58.200 0.152 0.000 1.011 233 S CB -0.561 62.725 63.200 0.144 0.000 0.852 233 S HN 0.301 nan 8.310 nan 0.000 0.457 234 A N 1.244 124.129 122.820 0.107 0.000 1.908 234 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 234 A C 2.123 179.725 177.584 0.030 0.000 1.181 234 A CA 1.618 53.702 52.037 0.078 0.000 0.627 234 A CB -0.762 18.299 19.000 0.101 0.000 0.818 234 A HN 0.633 nan 8.150 nan 0.000 0.445 235 I N -1.280 119.286 120.570 -0.007 0.000 2.252 235 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 235 I C 2.706 178.705 176.117 -0.197 0.000 1.102 235 I CA 1.629 62.841 61.300 -0.146 0.000 1.385 235 I CB -0.287 37.529 38.000 -0.307 0.000 1.064 235 I HN 0.386 nan 8.210 nan 0.000 0.414 236 R N 0.716 121.132 120.500 -0.140 0.000 2.091 236 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 236 R C 2.229 178.428 176.300 -0.167 0.000 1.136 236 R CA 1.591 57.586 56.100 -0.174 0.000 0.959 236 R CB -0.205 30.036 30.300 -0.098 0.000 0.856 236 R HN 0.148 nan 8.270 nan 0.000 0.437 237 V N 0.864 120.724 119.914 -0.089 0.000 2.343 237 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 237 V C 2.444 178.528 176.094 -0.016 0.000 1.051 237 V CA 1.875 64.141 62.300 -0.056 0.000 1.036 237 V CB -0.640 31.186 31.823 0.005 0.000 0.654 237 V HN 0.577 nan 8.190 nan 0.000 0.451 238 A N -0.236 122.593 122.820 0.014 0.000 1.902 238 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 238 A C 2.183 179.817 177.584 0.084 0.000 1.181 238 A CA 1.720 53.839 52.037 0.136 0.000 0.623 238 A CB -0.517 18.569 19.000 0.143 0.000 0.818 238 A HN 0.514 nan 8.150 nan 0.000 0.443 239 L N -0.882 120.264 121.223 -0.129 0.000 2.141 239 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 239 L C 3.052 179.813 176.870 -0.183 0.000 1.094 239 L CA 0.819 55.514 54.840 -0.242 0.000 0.763 239 L CB -0.574 41.218 42.059 -0.444 0.000 0.908 239 L HN 0.445 nan 8.230 nan 0.000 0.437 240 A N 0.016 122.729 122.820 -0.179 0.000 1.902 240 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 240 A C 2.135 179.625 177.584 -0.155 0.000 1.181 240 A CA 2.021 53.941 52.037 -0.195 0.000 0.623 240 A CB -0.607 18.273 19.000 -0.200 0.000 0.818 240 A HN 0.475 nan 8.150 nan 0.000 0.443 241 D N -1.322 119.052 120.400 -0.043 0.000 2.087 241 D HA -0.245 4.395 4.640 -0.001 0.000 0.192 241 D C 1.825 178.063 176.300 -0.104 0.000 0.993 241 D CA 1.906 55.942 54.000 0.060 0.000 0.828 241 D CB -0.464 40.503 40.800 0.278 0.000 0.968 241 D HN 0.501 nan 8.370 nan 0.000 0.448 242 Y N 1.580 121.594 120.300 -0.476 0.000 2.102 242 Y HA -0.271 4.278 4.550 -0.001 0.000 0.280 242 Y C 2.444 178.030 175.900 -0.522 0.000 1.178 242 Y CA 2.843 60.375 58.100 -0.947 0.000 1.146 242 Y CB -0.832 36.668 38.460 -1.601 0.000 0.968 242 Y HN -0.029 nan 8.280 nan 0.000 0.504 243 T N -0.012 114.187 114.554 -0.592 0.000 2.684 243 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 243 T C 2.024 176.426 174.700 -0.496 0.000 1.036 243 T CA 1.718 63.504 62.100 -0.523 0.000 1.148 243 T CB -1.174 67.498 68.868 -0.328 0.000 0.863 243 T HN 0.619 nan 8.240 nan 0.000 0.436 244 G N 1.044 109.609 108.800 -0.391 0.000 2.422 244 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 244 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 244 G C 1.471 176.217 174.900 -0.257 0.000 1.146 244 G CA 0.632 45.585 45.100 -0.244 0.000 0.769 244 G HN 0.521 nan 8.290 nan 0.000 0.547 245 E N -0.522 119.472 120.200 -0.342 0.000 2.077 245 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 245 E C 2.245 178.623 176.600 -0.370 0.000 0.989 245 E CA 0.704 56.878 56.400 -0.377 0.000 0.800 245 E CB -0.230 29.220 29.700 -0.417 0.000 0.746 245 E HN 0.417 nan 8.360 nan 0.000 0.452 246 H N 0.719 119.460 119.070 -0.548 0.000 2.389 246 H HA -0.020 4.535 4.556 -0.000 0.000 0.299 246 H C 2.127 177.261 175.328 -0.323 0.000 1.081 246 H CA 0.987 56.791 56.048 -0.407 0.000 1.345 246 H CB 0.040 29.496 29.762 -0.511 0.000 1.393 246 H HN 0.143 nan 8.280 nan 0.000 0.520 247 I N 0.412 120.726 120.570 -0.428 0.000 2.127 247 I HA -0.305 3.864 4.170 -0.001 0.000 0.241 247 I C 2.886 178.630 176.117 -0.621 0.000 1.075 247 I CA 1.195 61.943 61.300 -0.920 0.000 1.334 247 I CB -0.395 36.978 38.000 -1.044 0.000 1.040 247 I HN 0.202 nan 8.210 nan 0.000 0.405 248 A N 0.235 122.855 122.820 -0.333 0.000 1.883 248 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 248 A C 2.389 179.931 177.584 -0.070 0.000 1.186 248 A CA 2.671 54.615 52.037 -0.156 0.000 0.624 248 A CB -1.219 17.608 19.000 -0.288 0.000 0.822 248 A HN 0.407 nan 8.150 nan 0.000 0.444 249 T N 0.094 114.571 114.554 -0.129 0.000 2.674 249 T HA -0.139 4.211 4.350 -0.001 0.000 0.265 249 T C 1.610 176.330 174.700 0.033 0.000 1.039 249 T CA 1.559 63.627 62.100 -0.053 0.000 1.150 249 T CB -0.489 68.286 68.868 -0.155 0.000 0.864 249 T HN 0.461 nan 8.240 nan 0.000 0.427 250 D N 0.631 121.050 120.400 0.032 0.000 2.106 250 D HA -0.071 4.569 4.640 -0.001 0.000 0.191 250 D C 1.839 178.346 176.300 0.344 0.000 0.997 250 D CA 1.039 55.159 54.000 0.200 0.000 0.834 250 D CB -0.333 40.657 40.800 0.316 0.000 0.956 250 D HN 0.289 nan 8.370 nan 0.000 0.448 251 F N 1.079 121.060 119.950 0.052 0.000 2.325 251 F HA 0.013 4.540 4.527 -0.001 0.000 0.299 251 F C 2.638 178.421 175.800 -0.028 0.000 1.090 251 F CA 0.231 58.230 58.000 -0.002 0.000 1.392 251 F CB -1.022 37.954 39.000 -0.040 0.000 1.053 251 F HN -0.130 nan 8.300 nan 0.000 0.521 252 S N 0.056 115.907 115.700 0.252 0.000 2.368 252 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 252 S C 1.601 176.350 174.600 0.248 0.000 1.030 252 S CA 1.463 59.842 58.200 0.297 0.000 0.999 252 S CB -0.271 63.142 63.200 0.355 0.000 0.844 252 S HN 0.297 nan 8.310 nan 0.000 0.459 253 D N 1.433 121.946 120.400 0.189 0.000 2.117 253 D HA 0.017 4.657 4.640 -0.001 0.000 0.198 253 D C 1.850 178.208 176.300 0.097 0.000 0.982 253 D CA 0.721 54.812 54.000 0.152 0.000 0.828 253 D CB -0.371 40.509 40.800 0.133 0.000 0.967 253 D HN 0.331 nan 8.370 nan 0.000 0.464 254 I N 0.350 120.968 120.570 0.081 0.000 2.163 254 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 254 I C 2.262 178.316 176.117 -0.104 0.000 1.085 254 I CA 0.891 62.196 61.300 0.007 0.000 1.347 254 I CB -0.084 37.921 38.000 0.009 0.000 1.044 254 I HN -0.019 nan 8.210 nan 0.000 0.408 255 L N -1.202 119.862 121.223 -0.264 0.000 2.270 255 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 255 L C 1.527 178.088 176.870 -0.515 0.000 1.104 255 L CA 1.130 55.629 54.840 -0.568 0.000 0.804 255 L CB -0.049 41.337 42.059 -1.123 0.000 0.937 255 L HN 0.189 nan 8.230 nan 0.000 0.450 256 F N -1.154 118.849 119.950 0.087 0.000 2.817 256 F HA 0.427 4.954 4.527 -0.000 0.000 0.333 256 F C 0.955 176.785 175.800 0.049 0.000 1.085 256 F CA -0.024 58.020 58.000 0.073 0.000 1.170 256 F CB 0.997 40.048 39.000 0.085 0.000 1.066 256 F HN -0.040 nan 8.300 nan 0.000 0.564 257 G N 1.203 110.117 108.800 0.189 0.000 2.911 257 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.686 257 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.686 257 G C -0.577 174.393 174.900 0.117 0.000 1.136 257 G CA -1.160 44.014 45.100 0.123 0.000 0.764 257 G HN -0.081 nan 8.290 nan 0.000 0.626 258 T N 4.803 119.409 114.554 0.087 0.000 2.799 258 T HA 0.454 4.803 4.350 -0.001 0.000 0.296 258 T C -1.717 173.015 174.700 0.053 0.000 0.947 258 T CA -0.092 62.056 62.100 0.080 0.000 1.141 258 T CB 0.948 69.860 68.868 0.074 0.000 0.891 258 T HN 0.490 nan 8.240 nan 0.000 0.533 259 P HA 0.099 nan 4.420 nan 0.000 0.266 259 P C -0.145 177.131 177.300 -0.039 0.000 1.193 259 P CA -0.099 62.997 63.100 -0.007 0.000 0.770 259 P CB 0.502 32.192 31.700 -0.016 0.000 0.836 260 Q N 2.262 122.003 119.800 -0.100 0.000 2.458 260 Q HA 0.460 4.800 4.340 -0.001 0.000 0.282 260 Q C -2.486 173.326 176.000 -0.313 0.000 1.106 260 Q CA -2.380 53.325 55.803 -0.162 0.000 0.814 260 Q CB 0.792 29.474 28.738 -0.094 0.000 1.425 260 Q HN 0.208 nan 8.270 nan 0.000 0.437 261 P HA 0.028 nan 4.420 nan 0.000 0.264 261 P C -0.893 176.207 177.300 -0.334 0.000 1.183 261 P CA 0.288 62.993 63.100 -0.659 0.000 0.763 261 P CB 0.471 31.754 31.700 -0.695 0.000 0.807 262 V N 4.180 123.923 119.914 -0.285 0.000 3.120 262 V HA 0.442 4.562 4.120 -0.001 0.000 0.303 262 V C -1.118 174.907 176.094 -0.116 0.000 1.238 262 V CA -0.787 61.415 62.300 -0.162 0.000 1.008 262 V CB 2.737 34.475 31.823 -0.141 0.000 1.064 262 V HN 0.126 nan 8.190 nan 0.000 0.434 263 V N 4.250 124.122 119.914 -0.071 0.000 2.581 263 V HA 0.919 5.039 4.120 -0.001 0.000 0.303 263 V C 0.117 176.191 176.094 -0.032 0.000 1.041 263 V CA 0.290 62.567 62.300 -0.040 0.000 0.907 263 V CB 1.665 33.474 31.823 -0.024 0.000 0.994 263 V HN 1.091 nan 8.190 nan 0.000 0.442 264 S N 2.777 118.467 115.700 -0.018 0.000 3.003 264 S HA 0.638 5.108 4.470 -0.001 0.000 0.313 264 S C -1.564 173.034 174.600 -0.002 0.000 1.230 264 S CA -0.610 57.582 58.200 -0.014 0.000 0.977 264 S CB 1.829 65.018 63.200 -0.019 0.000 1.340 264 S HN 0.778 nan 8.310 nan 0.000 0.608 265 E N -0.576 119.624 120.200 0.000 0.000 2.433 265 E HA 0.760 5.109 4.350 -0.001 0.000 0.273 265 E C -1.426 175.180 176.600 0.010 0.000 0.950 265 E CA -1.129 55.274 56.400 0.005 0.000 0.796 265 E CB 2.163 31.861 29.700 -0.002 0.000 1.330 265 E HN 0.758 nan 8.360 nan 0.000 0.455 266 A N 1.971 124.797 122.820 0.010 0.000 2.547 266 A HA 0.723 5.043 4.320 -0.001 0.000 0.297 266 A C -0.832 176.754 177.584 0.004 0.000 1.056 266 A CA -0.451 51.593 52.037 0.011 0.000 0.688 266 A CB 1.631 20.645 19.000 0.024 0.000 1.282 266 A HN 0.576 nan 8.150 nan 0.000 0.400 267 N N -0.413 118.286 118.700 -0.002 0.000 6.172 267 N HA -0.117 4.623 4.740 -0.001 0.000 0.410 267 N C 0.428 175.926 175.510 -0.020 0.000 1.367 267 N CA 0.459 53.504 53.050 -0.009 0.000 2.015 267 N CB -0.526 37.960 38.487 -0.003 0.000 0.695 267 N HN 0.689 nan 8.380 nan 0.000 0.473 268 M N 0.542 120.125 119.600 -0.029 0.000 2.549 268 M HA -0.007 4.473 4.480 -0.001 0.000 0.260 268 M C 1.893 178.160 176.300 -0.056 0.000 1.076 268 M CA 1.738 57.011 55.300 -0.044 0.000 1.090 268 M CB -0.340 32.230 32.600 -0.050 0.000 1.418 268 M HN 0.596 nan 8.290 nan 0.000 0.486 269 G N 0.244 109.014 108.800 -0.049 0.000 2.679 269 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.212 269 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.212 269 G C 1.409 176.282 174.900 -0.044 0.000 1.137 269 G CA 0.664 45.730 45.100 -0.057 0.000 0.787 269 G HN 0.488 nan 8.290 nan 0.000 0.534 270 V N -1.230 118.664 119.914 -0.033 0.000 2.913 270 V HA 0.230 4.349 4.120 -0.001 0.000 0.260 270 V C 1.313 177.391 176.094 -0.027 0.000 1.098 270 V CA 0.189 62.474 62.300 -0.026 0.000 1.121 270 V CB -0.695 31.117 31.823 -0.017 0.000 0.714 270 V HN 0.180 nan 8.190 nan 0.000 0.487 271 L N 1.619 122.821 121.223 -0.036 0.000 2.452 271 L HA 0.460 4.800 4.340 -0.001 0.000 0.267 271 L C -0.054 176.797 176.870 -0.032 0.000 1.188 271 L CA 0.319 55.139 54.840 -0.032 0.000 0.821 271 L CB 0.455 42.486 42.059 -0.047 0.000 1.102 271 L HN 0.257 nan 8.230 nan 0.000 0.470 272 D N 2.318 122.710 120.400 -0.013 0.000 2.736 272 D HA 0.224 4.864 4.640 -0.001 0.000 0.243 272 D C -2.111 174.206 176.300 0.028 0.000 1.304 272 D CA -1.749 52.248 54.000 -0.005 0.000 0.934 272 D CB 2.267 43.064 40.800 -0.006 0.000 1.382 272 D HN 0.088 nan 8.370 nan 0.000 0.571 273 P HA 0.024 nan 4.420 nan 0.000 0.234 273 P C 0.067 177.459 177.300 0.154 0.000 1.167 273 P CA 0.610 63.745 63.100 0.058 0.000 0.763 273 P CB 0.593 32.302 31.700 0.014 0.000 0.835 274 D N -1.290 119.195 120.400 0.141 0.000 2.398 274 D HA 0.112 4.752 4.640 -0.001 0.000 0.210 274 D C 0.824 177.195 176.300 0.119 0.000 1.094 274 D CA 0.267 54.387 54.000 0.200 0.000 0.839 274 D CB 0.530 41.390 40.800 0.100 0.000 0.963 274 D HN 0.312 nan 8.370 nan 0.000 0.506 275 Q N -0.061 119.763 119.800 0.041 0.000 2.306 275 Q HA 0.473 4.813 4.340 -0.001 0.000 0.269 275 Q C -0.464 175.415 176.000 -0.202 0.000 1.053 275 Q CA -0.972 54.728 55.803 -0.170 0.000 0.879 275 Q CB 2.876 31.558 28.738 -0.094 0.000 1.344 275 Q HN -0.178 nan 8.270 nan 0.000 0.464 276 V N 2.871 122.573 119.914 -0.353 0.000 2.415 276 V HA 0.031 4.150 4.120 -0.001 0.000 0.267 276 V C -0.168 175.946 176.094 0.032 0.000 1.042 276 V CA -0.318 61.905 62.300 -0.128 0.000 1.000 276 V CB -0.208 31.531 31.823 -0.141 0.000 1.015 276 V HN 0.580 nan 8.190 nan 0.000 0.478 277 N N 5.277 124.036 118.700 0.097 0.000 2.402 277 N HA 0.228 4.968 4.740 -0.001 0.000 0.252 277 N C -0.831 174.748 175.510 0.115 0.000 1.118 277 N CA 0.053 53.154 53.050 0.085 0.000 0.945 277 N CB 0.965 39.482 38.487 0.049 0.000 1.147 277 N HN 0.633 nan 8.380 nan 0.000 0.495 278 F N 2.881 122.821 119.950 -0.016 0.000 2.375 278 F HA 0.276 4.803 4.527 -0.001 0.000 0.361 278 F C -0.251 175.540 175.800 -0.015 0.000 1.117 278 F CA -0.891 57.101 58.000 -0.014 0.000 1.037 278 F CB 0.881 39.867 39.000 -0.024 0.000 1.192 278 F HN 0.038 nan 8.300 nan 0.000 0.452 279 V N 7.312 127.140 119.914 -0.143 0.000 2.461 279 V HA 0.190 4.310 4.120 -0.001 0.000 0.275 279 V C 0.111 176.224 176.094 0.033 0.000 1.047 279 V CA -0.585 61.697 62.300 -0.030 0.000 0.955 279 V CB 1.148 32.927 31.823 -0.074 0.000 0.988 279 V HN 0.562 nan 8.190 nan 0.000 0.471 280 L N 5.785 127.094 121.223 0.142 0.000 2.257 280 L HA 0.524 4.864 4.340 -0.001 0.000 0.290 280 L C -0.254 176.705 176.870 0.147 0.000 1.044 280 L CA -0.139 54.789 54.840 0.148 0.000 0.810 280 L CB 0.435 42.571 42.059 0.128 0.000 1.193 280 L HN 0.688 nan 8.230 nan 0.000 0.425 281 H N 2.385 121.460 119.070 0.008 0.000 2.821 281 H HA 0.837 5.393 4.556 -0.001 0.000 0.373 281 H C 0.006 175.349 175.328 0.025 0.000 1.165 281 H CA -0.049 56.004 56.048 0.009 0.000 1.154 281 H CB 2.075 31.842 29.762 0.009 0.000 1.765 281 H HN 0.632 nan 8.280 nan 0.000 0.549 282 G N 2.201 110.982 108.800 -0.032 0.000 2.395 282 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.201 282 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.201 282 G C -0.463 174.372 174.900 -0.109 0.000 1.206 282 G CA 0.376 45.449 45.100 -0.045 0.000 1.210 282 G HN 0.702 nan 8.290 nan 0.000 0.557 283 H N -0.118 118.971 119.070 0.031 0.000 3.412 283 H HA 0.276 4.832 4.556 -0.001 0.000 0.233 283 H C 0.705 176.035 175.328 0.003 0.000 0.953 283 H CA 0.405 56.497 56.048 0.074 0.000 1.049 283 H CB 0.499 30.319 29.762 0.098 0.000 1.406 283 H HN 0.406 nan 8.280 nan 0.000 0.557 284 N N 3.146 121.839 118.700 -0.012 0.000 2.426 284 N HA 0.092 4.832 4.740 -0.001 0.000 0.257 284 N C -1.961 173.554 175.510 0.008 0.000 1.002 284 N CA -1.909 51.072 53.050 -0.115 0.000 0.942 284 N CB 1.590 39.988 38.487 -0.148 0.000 1.112 284 N HN 0.026 nan 8.380 nan 0.000 0.499 285 P HA -0.089 nan 4.420 nan 0.000 0.234 285 P C 1.043 178.304 177.300 -0.064 0.000 1.167 285 P CA 0.620 63.678 63.100 -0.070 0.000 0.763 285 P CB 0.276 31.884 31.700 -0.153 0.000 0.835 286 L N -1.268 120.068 121.223 0.189 0.000 2.189 286 L HA -0.193 4.147 4.340 -0.001 0.000 0.214 286 L C 2.454 179.581 176.870 0.430 0.000 1.097 286 L CA 1.057 56.143 54.840 0.411 0.000 0.764 286 L CB -0.876 41.301 42.059 0.198 0.000 0.900 286 L HN 0.067 nan 8.230 nan 0.000 0.436 287 L N -0.592 120.727 121.223 0.160 0.000 2.116 287 L HA -0.082 4.258 4.340 -0.001 0.000 0.200 287 L C 2.791 179.609 176.870 -0.086 0.000 1.084 287 L CA 1.985 56.763 54.840 -0.103 0.000 0.766 287 L CB -0.745 41.126 42.059 -0.314 0.000 0.930 287 L HN 0.276 nan 8.230 nan 0.000 0.453 288 S N -1.137 114.506 115.700 -0.094 0.000 2.383 288 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 288 S C 1.822 176.332 174.600 -0.151 0.000 1.030 288 S CA 1.225 59.367 58.200 -0.097 0.000 1.002 288 S CB -0.785 62.373 63.200 -0.069 0.000 0.829 288 S HN 0.531 nan 8.310 nan 0.000 0.467 289 E N 1.189 121.238 120.200 -0.253 0.000 2.077 289 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 289 E C 2.176 178.667 176.600 -0.180 0.000 0.989 289 E CA 1.072 57.269 56.400 -0.339 0.000 0.800 289 E CB -0.322 28.875 29.700 -0.838 0.000 0.746 289 E HN 0.509 nan 8.360 nan 0.000 0.452 290 I N 1.328 121.840 120.570 -0.097 0.000 2.315 290 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 290 I C 2.386 178.455 176.117 -0.080 0.000 1.117 290 I CA 0.769 62.031 61.300 -0.062 0.000 1.404 290 I CB -1.035 36.990 38.000 0.041 0.000 1.071 290 I HN 0.072 nan 8.210 nan 0.000 0.419 291 I N 0.556 121.063 120.570 -0.105 0.000 2.226 291 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 291 I C 2.770 178.765 176.117 -0.203 0.000 1.100 291 I CA 1.098 62.287 61.300 -0.186 0.000 1.374 291 I CB -1.205 36.653 38.000 -0.236 0.000 1.057 291 I HN 0.045 nan 8.210 nan 0.000 0.413 292 V N 0.664 120.481 119.914 -0.161 0.000 2.282 292 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 292 V C 2.631 178.652 176.094 -0.122 0.000 1.057 292 V CA 1.992 64.208 62.300 -0.139 0.000 1.032 292 V CB -0.816 30.936 31.823 -0.117 0.000 0.645 292 V HN 0.459 nan 8.190 nan 0.000 0.447 293 Q N -0.882 118.853 119.800 -0.109 0.000 2.079 293 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 293 Q C 2.313 178.258 176.000 -0.091 0.000 0.974 293 Q CA 1.691 57.441 55.803 -0.089 0.000 0.840 293 Q CB -0.272 28.416 28.738 -0.083 0.000 0.898 293 Q HN 0.691 nan 8.270 nan 0.000 0.430 294 A N 0.357 123.115 122.820 -0.105 0.000 1.898 294 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 294 A C 2.197 179.707 177.584 -0.123 0.000 1.181 294 A CA 1.417 53.392 52.037 -0.102 0.000 0.620 294 A CB -0.743 18.197 19.000 -0.100 0.000 0.819 294 A HN 0.459 nan 8.150 nan 0.000 0.442 295 A N -0.020 122.702 122.820 -0.164 0.000 1.933 295 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 295 A C 2.160 179.672 177.584 -0.120 0.000 1.175 295 A CA 1.446 53.379 52.037 -0.173 0.000 0.628 295 A CB -0.476 18.390 19.000 -0.223 0.000 0.814 295 A HN 0.548 nan 8.150 nan 0.000 0.444 296 R N -0.040 120.399 120.500 -0.101 0.000 2.139 296 R HA -0.173 4.167 4.340 -0.001 0.000 0.243 296 R C 1.493 177.753 176.300 -0.067 0.000 1.145 296 R CA 1.729 57.783 56.100 -0.077 0.000 0.976 296 R CB -0.261 30.000 30.300 -0.066 0.000 0.866 296 R HN 0.709 nan 8.270 nan 0.000 0.449 297 E N -0.604 119.555 120.200 -0.068 0.000 2.479 297 E HA 0.058 4.407 4.350 -0.001 0.000 0.193 297 E C 1.084 177.651 176.600 -0.055 0.000 1.049 297 E CA 0.172 56.539 56.400 -0.055 0.000 0.870 297 E CB 0.429 30.099 29.700 -0.050 0.000 0.944 297 E HN 0.234 nan 8.360 nan 0.000 0.492 298 M N 0.404 119.963 119.600 -0.069 0.000 2.356 298 M HA 0.122 4.602 4.480 -0.001 0.000 0.262 298 M C 1.072 177.332 176.300 -0.068 0.000 1.097 298 M CA 0.306 55.567 55.300 -0.066 0.000 0.991 298 M CB 0.562 33.113 32.600 -0.081 0.000 1.450 298 M HN -0.002 nan 8.290 nan 0.000 0.495 299 E N 1.015 121.174 120.200 -0.067 0.000 2.058 299 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 299 E C 2.028 178.591 176.600 -0.061 0.000 0.997 299 E CA 1.727 58.085 56.400 -0.069 0.000 0.801 299 E CB -0.282 29.381 29.700 -0.062 0.000 0.746 299 E HN 0.558 nan 8.360 nan 0.000 0.450 300 G N 0.843 109.615 108.800 -0.046 0.000 2.440 300 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 300 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 300 G C 1.573 176.453 174.900 -0.034 0.000 1.154 300 G CA 1.010 46.089 45.100 -0.036 0.000 0.767 300 G HN 0.322 nan 8.290 nan 0.000 0.552 301 E N 0.198 120.378 120.200 -0.034 0.000 2.110 301 E HA -0.008 4.341 4.350 -0.001 0.000 0.193 301 E C 2.778 179.358 176.600 -0.034 0.000 0.988 301 E CA 0.984 57.369 56.400 -0.025 0.000 0.804 301 E CB -0.199 29.488 29.700 -0.022 0.000 0.745 301 E HN 0.378 nan 8.360 nan 0.000 0.458 302 A N 1.207 123.987 122.820 -0.067 0.000 1.898 302 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 302 A C 1.927 179.441 177.584 -0.117 0.000 1.181 302 A CA 1.290 53.256 52.037 -0.119 0.000 0.620 302 A CB -0.303 18.592 19.000 -0.175 0.000 0.819 302 A HN 0.046 nan 8.150 nan 0.000 0.442 303 K N 0.238 120.587 120.400 -0.086 0.000 2.001 303 K HA -0.185 4.135 4.320 -0.001 0.000 0.214 303 K C 2.205 178.795 176.600 -0.018 0.000 1.050 303 K CA 1.595 57.849 56.287 -0.054 0.000 0.934 303 K CB -1.174 31.302 32.500 -0.041 0.000 0.718 303 K HN 0.451 nan 8.250 nan 0.000 0.443 304 A N 1.421 124.235 122.820 -0.009 0.000 2.024 304 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 304 A C 2.306 179.909 177.584 0.033 0.000 1.164 304 A CA 2.011 54.054 52.037 0.010 0.000 0.643 304 A CB -0.529 18.475 19.000 0.007 0.000 0.806 304 A HN 0.379 nan 8.150 nan 0.000 0.451 305 A N -2.306 120.538 122.820 0.040 0.000 2.167 305 A HA 0.395 4.715 4.320 -0.001 0.000 0.214 305 A C 1.881 179.575 177.584 0.183 0.000 1.151 305 A CA 1.375 53.474 52.037 0.104 0.000 0.735 305 A CB -0.598 18.475 19.000 0.120 0.000 0.802 305 A HN 1.797 nan 8.150 nan 0.000 0.467 306 G N -2.392 106.487 108.800 0.132 0.000 2.231 306 G HA2 0.157 4.117 3.960 -0.001 0.000 0.206 306 G HA3 0.157 4.117 3.960 -0.001 0.000 0.206 306 G C 0.449 175.482 174.900 0.221 0.000 0.996 306 G CA 0.119 45.343 45.100 0.205 0.000 0.645 306 G HN 1.475 nan 8.290 nan 0.000 0.498 307 A N 0.333 123.117 122.820 -0.061 0.000 2.351 307 A HA 0.704 5.023 4.320 -0.001 0.000 0.257 307 A C 1.233 178.702 177.584 -0.192 0.000 1.087 307 A CA 0.746 52.516 52.037 -0.446 0.000 0.798 307 A CB 0.433 18.799 19.000 -1.055 0.000 1.033 307 A HN 0.238 nan 8.150 nan 0.000 0.488 308 K N 0.396 120.707 120.400 -0.149 0.000 2.366 308 K HA 0.177 4.497 4.320 -0.001 0.000 0.198 308 K C 0.835 177.369 176.600 -0.109 0.000 1.044 308 K CA 0.953 57.188 56.287 -0.085 0.000 0.973 308 K CB 0.065 32.537 32.500 -0.046 0.000 0.767 308 K HN 0.963 nan 8.250 nan 0.000 0.475 309 G N 0.357 109.055 108.800 -0.171 0.000 2.315 309 G HA2 0.196 4.156 3.960 -0.001 0.000 0.294 309 G HA3 0.196 4.156 3.960 -0.001 0.000 0.294 309 G C -1.696 173.095 174.900 -0.182 0.000 1.300 309 G CA -1.046 43.965 45.100 -0.148 0.000 0.843 309 G HN -0.011 nan 8.290 nan 0.000 0.527 310 I N 1.200 121.689 120.570 -0.135 0.000 2.325 310 I HA 0.270 4.440 4.170 -0.001 0.000 0.291 310 I C -0.246 175.828 176.117 -0.072 0.000 1.019 310 I CA -0.633 60.601 61.300 -0.111 0.000 1.302 310 I CB 1.579 39.510 38.000 -0.115 0.000 1.401 310 I HN 0.335 nan 8.210 nan 0.000 0.485 311 N N 7.901 126.578 118.700 -0.038 0.000 2.699 311 N HA 0.358 5.097 4.740 -0.001 0.000 0.232 311 N C -0.994 174.535 175.510 0.033 0.000 1.027 311 N CA -0.361 52.682 53.050 -0.012 0.000 0.920 311 N CB 0.507 38.988 38.487 -0.009 0.000 1.148 311 N HN 0.455 nan 8.380 nan 0.000 0.509 312 L N 2.768 124.001 121.223 0.016 0.000 2.367 312 L HA 0.423 4.763 4.340 -0.001 0.000 0.275 312 L C 0.222 177.118 176.870 0.044 0.000 1.129 312 L CA -0.727 54.146 54.840 0.054 0.000 0.839 312 L CB 0.632 42.686 42.059 -0.008 0.000 1.133 312 L HN 0.244 nan 8.230 nan 0.000 0.453 313 V N 0.002 119.958 119.914 0.070 0.000 3.040 313 V HA 0.990 5.110 4.120 -0.001 0.000 0.312 313 V C -0.093 176.027 176.094 0.044 0.000 1.115 313 V CA -0.533 61.789 62.300 0.036 0.000 0.998 313 V CB 1.678 33.511 31.823 0.017 0.000 1.042 313 V HN 0.720 nan 8.190 nan 0.000 0.433 314 G N 1.371 110.186 108.800 0.024 0.000 2.473 314 G HA2 0.813 4.772 3.960 -0.001 0.000 0.321 314 G HA3 0.813 4.772 3.960 -0.001 0.000 0.321 314 G C -1.249 173.652 174.900 0.002 0.000 1.200 314 G CA -0.913 44.203 45.100 0.027 0.000 0.963 314 G HN 0.857 nan 8.290 nan 0.000 0.483 315 I N -0.056 120.513 120.570 -0.003 0.000 2.582 315 I HA 0.368 4.538 4.170 -0.001 0.000 0.292 315 I C 0.268 176.403 176.117 0.030 0.000 1.066 315 I CA -0.407 60.851 61.300 -0.071 0.000 1.053 315 I CB 1.757 39.556 38.000 -0.335 0.000 1.241 315 I HN 0.727 nan 8.210 nan 0.000 0.421 316 C N 2.525 121.854 119.300 0.048 0.000 0.168 316 C HA -0.261 4.198 4.460 -0.001 0.000 0.017 316 C C 2.181 177.175 174.990 0.007 0.000 0.171 316 C CA -0.265 58.809 59.018 0.093 0.000 0.499 316 C CB -1.472 26.409 27.740 0.235 0.000 3.212 316 C HN 1.050 nan 8.230 nan 0.000 1.118 317 C N -0.262 118.929 119.300 -0.182 0.000 2.440 317 C HA -0.063 4.397 4.460 -0.001 0.000 0.278 317 C C 2.685 177.645 174.990 -0.051 0.000 1.295 317 C CA 2.010 60.953 59.018 -0.124 0.000 1.738 317 C CB -1.398 26.227 27.740 -0.193 0.000 1.987 317 C HN 1.004 nan 8.230 nan 0.000 0.492 318 T N -0.084 114.412 114.554 -0.097 0.000 2.915 318 T HA -0.023 4.327 4.350 -0.001 0.000 0.269 318 T C 1.787 176.492 174.700 0.008 0.000 1.071 318 T CA 1.728 63.821 62.100 -0.013 0.000 1.132 318 T CB -0.338 68.525 68.868 -0.008 0.000 0.878 318 T HN 0.648 nan 8.240 nan 0.000 0.479 319 G N 1.270 110.085 108.800 0.025 0.000 2.418 319 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 319 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 319 G C 1.713 176.634 174.900 0.035 0.000 1.158 319 G CA 0.553 45.672 45.100 0.032 0.000 0.771 319 G HN 0.433 nan 8.290 nan 0.000 0.545 320 N N 0.853 119.590 118.700 0.063 0.000 2.166 320 N HA -0.073 4.667 4.740 -0.001 0.000 0.186 320 N C 2.156 177.671 175.510 0.008 0.000 1.019 320 N CA 0.980 54.076 53.050 0.078 0.000 0.856 320 N CB -0.228 38.367 38.487 0.180 0.000 0.993 320 N HN 0.348 nan 8.380 nan 0.000 0.426 321 E N 0.557 120.772 120.200 0.026 0.000 2.058 321 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 321 E C 2.088 178.666 176.600 -0.037 0.000 0.997 321 E CA 1.297 57.703 56.400 0.010 0.000 0.801 321 E CB -0.329 29.387 29.700 0.027 0.000 0.746 321 E HN 0.410 nan 8.360 nan 0.000 0.450 322 V N -0.636 119.250 119.914 -0.046 0.000 2.951 322 V HA -0.060 4.059 4.120 -0.001 0.000 0.255 322 V C 2.355 178.415 176.094 -0.057 0.000 1.088 322 V CA 0.710 62.971 62.300 -0.065 0.000 1.109 322 V CB -0.620 31.161 31.823 -0.069 0.000 0.724 322 V HN 0.042 nan 8.190 nan 0.000 0.471 323 L N 0.133 121.326 121.223 -0.050 0.000 1.989 323 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 323 L C 2.462 179.269 176.870 -0.104 0.000 1.071 323 L CA 2.358 57.159 54.840 -0.065 0.000 0.749 323 L CB -0.710 41.318 42.059 -0.052 0.000 0.890 323 L HN 0.181 nan 8.230 nan 0.000 0.431 324 M N -0.902 118.621 119.600 -0.129 0.000 2.213 324 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 324 M C 2.341 178.585 176.300 -0.093 0.000 1.062 324 M CA 1.605 56.818 55.300 -0.145 0.000 1.105 324 M CB -0.873 31.654 32.600 -0.123 0.000 1.385 324 M HN 0.351 nan 8.290 nan 0.000 0.417 325 R N -0.932 119.531 120.500 -0.061 0.000 2.225 325 R HA 0.072 4.411 4.340 -0.001 0.000 0.194 325 R C 1.326 177.600 176.300 -0.043 0.000 0.957 325 R CA 0.436 56.516 56.100 -0.033 0.000 1.042 325 R CB 0.513 30.813 30.300 -0.000 0.000 1.004 325 R HN 0.355 nan 8.270 nan 0.000 0.509 326 Q N -1.054 118.713 119.800 -0.056 0.000 2.113 326 Q HA 0.205 4.545 4.340 -0.001 0.000 0.225 326 Q C 0.634 176.602 176.000 -0.054 0.000 0.786 326 Q CA 0.572 56.343 55.803 -0.053 0.000 0.989 326 Q CB 1.971 30.673 28.738 -0.061 0.000 1.174 326 Q HN 0.428 nan 8.270 nan 0.000 0.470 327 G N 1.771 110.535 108.800 -0.059 0.000 2.153 327 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.252 327 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.252 327 G C 0.259 175.134 174.900 -0.041 0.000 0.994 327 G CA -0.068 44.999 45.100 -0.054 0.000 0.698 327 G HN 0.257 nan 8.290 nan 0.000 0.521 328 I N 2.304 122.850 120.570 -0.040 0.000 2.618 328 I HA 0.181 4.351 4.170 -0.001 0.000 0.284 328 I C -1.168 174.940 176.117 -0.016 0.000 1.146 328 I CA -2.263 59.020 61.300 -0.029 0.000 1.425 328 I CB 0.088 38.071 38.000 -0.029 0.000 1.383 328 I HN 0.016 nan 8.210 nan 0.000 0.562 329 P HA 0.222 nan 4.420 nan 0.000 0.274 329 P C -0.741 176.563 177.300 0.006 0.000 1.237 329 P CA -0.431 62.668 63.100 -0.002 0.000 0.793 329 P CB 0.879 32.576 31.700 -0.005 0.000 0.977 330 L N 2.045 123.276 121.223 0.014 0.000 2.292 330 L HA 0.220 4.560 4.340 -0.001 0.000 0.284 330 L C 1.857 178.727 176.870 -0.001 0.000 1.065 330 L CA -0.503 54.346 54.840 0.014 0.000 0.806 330 L CB 1.473 43.551 42.059 0.031 0.000 1.175 330 L HN 0.173 nan 8.230 nan 0.000 0.431 331 V N 1.919 121.825 119.914 -0.013 0.000 2.446 331 V HA 0.039 4.159 4.120 -0.001 0.000 0.244 331 V C 0.829 176.904 176.094 -0.032 0.000 1.039 331 V CA 1.753 64.036 62.300 -0.027 0.000 1.045 331 V CB 0.842 32.642 31.823 -0.039 0.000 0.681 331 V HN 0.975 nan 8.190 nan 0.000 0.459 332 T N -1.905 112.626 114.554 -0.038 0.000 2.658 332 T HA 0.465 4.814 4.350 -0.001 0.000 0.305 332 T C -0.968 173.711 174.700 -0.035 0.000 1.551 332 T CA 0.122 62.201 62.100 -0.035 0.000 0.985 332 T CB 1.417 70.256 68.868 -0.047 0.000 1.731 332 T HN 0.645 nan 8.240 nan 0.000 0.486 333 S N -0.075 115.618 115.700 -0.011 0.000 2.810 333 S HA 0.649 5.118 4.470 -0.001 0.000 0.315 333 S C 0.881 175.510 174.600 0.049 0.000 1.138 333 S CA -0.441 57.779 58.200 0.033 0.000 0.889 333 S CB 0.699 63.937 63.200 0.063 0.000 1.236 333 S HN 0.694 nan 8.310 nan 0.000 0.548 334 F N 1.778 121.738 119.950 0.016 0.000 2.032 334 F HA -0.175 4.351 4.527 -0.000 0.000 0.297 334 F C 2.503 178.317 175.800 0.024 0.000 1.125 334 F CA 2.756 60.779 58.000 0.038 0.000 1.202 334 F CB -1.062 37.990 39.000 0.087 0.000 0.958 334 F HN 0.718 nan 8.300 nan 0.000 0.491 335 A N -0.938 121.790 122.820 -0.153 0.000 2.067 335 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 335 A C 1.936 179.385 177.584 -0.225 0.000 1.158 335 A CA 1.524 53.337 52.037 -0.373 0.000 0.661 335 A CB -1.043 17.857 19.000 -0.166 0.000 0.801 335 A HN 0.505 nan 8.150 nan 0.000 0.452 336 S N -0.289 115.391 115.700 -0.034 0.000 2.568 336 S HA 0.061 4.531 4.470 -0.001 0.000 0.232 336 S C 1.469 176.039 174.600 -0.049 0.000 0.975 336 S CA 0.239 58.492 58.200 0.089 0.000 0.949 336 S CB -0.217 63.052 63.200 0.115 0.000 0.829 336 S HN 0.782 nan 8.310 nan 0.000 0.479 337 Q N 2.180 121.879 119.800 -0.168 0.000 2.152 337 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 337 Q C 1.347 177.277 176.000 -0.117 0.000 0.985 337 Q CA 1.933 57.614 55.803 -0.202 0.000 0.863 337 Q CB -0.788 27.765 28.738 -0.308 0.000 0.904 337 Q HN 0.653 nan 8.270 nan 0.000 0.422 338 E N 0.649 120.805 120.200 -0.075 0.000 2.150 338 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 338 E C 1.987 178.565 176.600 -0.036 0.000 0.985 338 E CA 0.695 57.077 56.400 -0.030 0.000 0.814 338 E CB 0.044 29.748 29.700 0.008 0.000 0.752 338 E HN 0.251 nan 8.360 nan 0.000 0.466 339 L N 0.584 121.791 121.223 -0.027 0.000 2.201 339 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 339 L C 2.397 179.213 176.870 -0.091 0.000 1.105 339 L CA 1.389 56.199 54.840 -0.051 0.000 0.775 339 L CB -1.456 40.574 42.059 -0.049 0.000 0.913 339 L HN 0.116 nan 8.230 nan 0.000 0.440 340 A N 0.195 122.959 122.820 -0.092 0.000 1.940 340 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 340 A C 2.295 179.788 177.584 -0.152 0.000 1.176 340 A CA 1.584 53.556 52.037 -0.107 0.000 0.631 340 A CB -0.493 18.447 19.000 -0.101 0.000 0.814 340 A HN 0.400 nan 8.150 nan 0.000 0.446 341 I N -0.886 119.579 120.570 -0.175 0.000 2.500 341 I HA -0.219 3.951 4.170 -0.001 0.000 0.252 341 I C 1.963 177.712 176.117 -0.613 0.000 1.142 341 I CA 0.579 61.723 61.300 -0.259 0.000 1.451 341 I CB -0.374 37.543 38.000 -0.139 0.000 1.093 341 I HN 0.311 nan 8.210 nan 0.000 0.430 342 C N 1.107 120.084 119.300 -0.539 0.000 2.443 342 C HA -0.108 4.351 4.460 -0.001 0.000 0.290 342 C C 3.013 177.735 174.990 -0.446 0.000 1.476 342 C CA 1.406 60.019 59.018 -0.676 0.000 1.772 342 C CB -1.792 25.843 27.740 -0.175 0.000 1.714 342 C HN 0.621 nan 8.230 nan 0.000 0.562 343 T N -1.801 112.573 114.554 -0.300 0.000 2.833 343 T HA 0.069 4.418 4.350 -0.001 0.000 0.269 343 T C 1.827 176.434 174.700 -0.155 0.000 1.054 343 T CA 1.856 63.864 62.100 -0.153 0.000 1.135 343 T CB -0.483 68.314 68.868 -0.119 0.000 0.869 343 T HN 0.970 nan 8.240 nan 0.000 0.466 344 G N 0.798 109.411 108.800 -0.311 0.000 2.179 344 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.260 344 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.260 344 G C 0.836 175.720 174.900 -0.026 0.000 0.977 344 G CA 0.155 45.194 45.100 -0.100 0.000 0.641 344 G HN 1.358 nan 8.290 nan 0.000 0.533 345 A N -0.170 122.610 122.820 -0.066 0.000 2.387 345 A HA 0.649 4.969 4.320 -0.001 0.000 0.234 345 A C 0.791 178.370 177.584 -0.009 0.000 1.253 345 A CA 0.113 52.136 52.037 -0.022 0.000 0.894 345 A CB 0.168 19.151 19.000 -0.028 0.000 0.963 345 A HN 0.444 nan 8.150 nan 0.000 0.508 346 I N 1.562 122.107 120.570 -0.042 0.000 2.337 346 I HA 0.137 4.307 4.170 -0.001 0.000 0.291 346 I C -0.037 176.072 176.117 -0.013 0.000 1.046 346 I CA -0.114 61.161 61.300 -0.042 0.000 1.324 346 I CB 0.565 38.513 38.000 -0.086 0.000 1.409 346 I HN 0.192 nan 8.210 nan 0.000 0.494 347 D N 4.897 125.303 120.400 0.010 0.000 2.240 347 D HA 0.166 4.805 4.640 -0.001 0.000 0.206 347 D C 0.685 176.951 176.300 -0.057 0.000 0.963 347 D CA 0.792 54.814 54.000 0.037 0.000 0.863 347 D CB 0.886 41.775 40.800 0.148 0.000 0.973 347 D HN 0.609 nan 8.370 nan 0.000 0.501 348 A N 0.378 123.080 122.820 -0.196 0.000 2.520 348 A HA 0.594 4.914 4.320 -0.001 0.000 0.298 348 A C -1.238 176.033 177.584 -0.523 0.000 1.051 348 A CA -0.604 51.197 52.037 -0.393 0.000 0.690 348 A CB 1.819 20.494 19.000 -0.542 0.000 1.281 348 A HN 0.060 nan 8.150 nan 0.000 0.402 349 M N 3.096 122.484 119.600 -0.353 0.000 2.044 349 M HA 0.470 4.950 4.480 -0.001 0.000 0.333 349 M C -1.234 174.922 176.300 -0.240 0.000 1.004 349 M CA -0.362 54.773 55.300 -0.274 0.000 0.954 349 M CB 0.603 33.141 32.600 -0.104 0.000 1.468 349 M HN 0.800 nan 8.290 nan 0.000 0.414 350 C N 7.188 126.320 119.300 -0.279 0.000 2.255 350 C HA 0.803 5.263 4.460 -0.001 0.000 0.326 350 C C -0.298 174.685 174.990 -0.012 0.000 1.258 350 C CA -0.388 58.568 59.018 -0.103 0.000 1.676 350 C CB -0.115 27.637 27.740 0.021 0.000 2.314 350 C HN 0.747 nan 8.230 nan 0.000 0.509 351 V N 4.567 124.470 119.914 -0.018 0.000 2.864 351 V HA 0.789 4.908 4.120 -0.001 0.000 0.314 351 V C -0.126 175.953 176.094 -0.025 0.000 1.073 351 V CA -0.372 61.905 62.300 -0.039 0.000 0.956 351 V CB 2.062 33.838 31.823 -0.079 0.000 1.023 351 V HN 0.863 nan 8.190 nan 0.000 0.435 352 D N 3.491 123.875 120.400 -0.026 0.000 2.949 352 D HA 0.325 4.964 4.640 -0.001 0.000 0.247 352 D C 0.573 176.889 176.300 0.026 0.000 1.552 352 D CA 1.125 55.133 54.000 0.013 0.000 1.231 352 D CB 0.084 40.897 40.800 0.021 0.000 0.990 352 D HN 1.049 nan 8.370 nan 0.000 0.270 353 V N -3.501 116.439 119.914 0.043 0.000 2.925 353 V HA 0.699 4.819 4.120 -0.001 0.000 0.311 353 V C -1.425 174.705 176.094 0.060 0.000 1.104 353 V CA -0.996 61.322 62.300 0.031 0.000 0.954 353 V CB 0.977 32.809 31.823 0.014 0.000 1.022 353 V HN 0.532 nan 8.190 nan 0.000 0.427 354 Q N 1.433 121.230 119.800 -0.005 0.000 3.195 354 Q HA -0.103 4.237 4.340 -0.001 0.000 0.038 354 Q C 0.297 176.351 176.000 0.090 0.000 1.688 354 Q CA 0.101 55.860 55.803 -0.073 0.000 0.257 354 Q CB -1.300 27.200 28.738 -0.397 0.000 0.583 354 Q HN 2.052 nan 8.270 nan 0.000 0.322 355 C N 0.338 119.700 119.300 0.104 0.000 4.331 355 C HA -0.206 4.254 4.460 -0.001 0.000 0.293 355 C C 0.573 175.828 174.990 0.442 0.000 1.436 355 C CA 0.740 59.940 59.018 0.303 0.000 1.993 355 C CB -2.451 25.485 27.740 0.327 0.000 1.266 355 C HN 0.493 nan 8.230 nan 0.000 0.795 356 I N 0.416 121.103 120.570 0.195 0.000 2.312 356 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 356 I C 0.592 176.812 176.117 0.173 0.000 1.008 356 I CA -0.024 61.340 61.300 0.106 0.000 1.226 356 I CB 0.763 38.712 38.000 -0.084 0.000 1.371 356 I HN 0.212 nan 8.210 nan 0.000 0.468 357 M N 8.907 128.622 119.600 0.192 0.000 2.251 357 M HA 0.148 4.628 4.480 -0.001 0.000 0.346 357 M C -1.322 175.025 176.300 0.079 0.000 1.499 357 M CA -1.282 54.084 55.300 0.111 0.000 1.128 357 M CB 0.607 33.220 32.600 0.021 0.000 1.809 357 M HN 0.330 nan 8.290 nan 0.000 0.464 358 P HA -0.061 nan 4.420 nan 0.000 0.229 358 P C 0.883 178.206 177.300 0.039 0.000 1.160 358 P CA 0.924 64.052 63.100 0.047 0.000 0.777 358 P CB -0.098 31.625 31.700 0.038 0.000 0.814 359 S N 1.154 116.876 115.700 0.037 0.000 2.465 359 S HA -0.188 4.282 4.470 -0.001 0.000 0.241 359 S C 2.043 176.665 174.600 0.037 0.000 1.000 359 S CA 1.167 59.386 58.200 0.032 0.000 0.964 359 S CB -1.774 61.443 63.200 0.028 0.000 0.763 359 S HN 0.348 nan 8.310 nan 0.000 0.512 360 I N 1.855 122.450 120.570 0.041 0.000 2.315 360 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 360 I C 2.387 178.527 176.117 0.038 0.000 1.125 360 I CA 1.642 62.967 61.300 0.042 0.000 1.392 360 I CB -1.112 36.920 38.000 0.053 0.000 1.065 360 I HN 0.438 nan 8.210 nan 0.000 0.424 361 S N 2.071 117.792 115.700 0.035 0.000 2.368 361 S HA -0.005 4.465 4.470 -0.001 0.000 0.224 361 S C 2.274 176.890 174.600 0.027 0.000 1.029 361 S CA 0.748 58.966 58.200 0.029 0.000 0.988 361 S CB -0.738 62.482 63.200 0.033 0.000 0.838 361 S HN 0.603 nan 8.310 nan 0.000 0.462 362 A N 1.388 124.224 122.820 0.027 0.000 1.929 362 A HA 0.163 4.483 4.320 -0.001 0.000 0.216 362 A C 2.389 179.990 177.584 0.029 0.000 1.176 362 A CA 1.340 53.389 52.037 0.020 0.000 0.628 362 A CB -0.982 18.028 19.000 0.017 0.000 0.816 362 A HN 0.430 nan 8.150 nan 0.000 0.444 363 V N -0.016 119.932 119.914 0.057 0.000 2.261 363 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 363 V C 3.071 179.268 176.094 0.170 0.000 1.047 363 V CA 1.935 64.302 62.300 0.112 0.000 1.015 363 V CB -1.289 30.604 31.823 0.115 0.000 0.642 363 V HN 0.589 nan 8.190 nan 0.000 0.446 364 A N -0.378 122.514 122.820 0.120 0.000 1.978 364 A HA -0.309 4.011 4.320 -0.001 0.000 0.220 364 A C 2.254 179.881 177.584 0.072 0.000 1.170 364 A CA 2.067 54.178 52.037 0.124 0.000 0.636 364 A CB -0.627 18.398 19.000 0.041 0.000 0.810 364 A HN 0.664 nan 8.150 nan 0.000 0.448 365 E N -0.610 119.597 120.200 0.011 0.000 2.209 365 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 365 E C 1.546 178.072 176.600 -0.122 0.000 0.993 365 E CA 1.436 57.809 56.400 -0.046 0.000 0.819 365 E CB -0.337 29.341 29.700 -0.037 0.000 0.745 365 E HN 0.683 nan 8.360 nan 0.000 0.477 366 C N 0.012 119.208 119.300 -0.173 0.000 2.481 366 C HA 0.067 4.527 4.460 -0.001 0.000 0.275 366 C C 0.840 175.410 174.990 -0.700 0.000 1.419 366 C CA -0.226 58.513 59.018 -0.464 0.000 1.773 366 C CB -1.126 26.246 27.740 -0.613 0.000 1.862 366 C HN 0.353 nan 8.230 nan 0.000 0.530 367 Y N -1.824 118.423 120.300 -0.088 0.000 2.968 367 Y HA 0.340 4.889 4.550 -0.000 0.000 0.316 367 Y C 1.464 177.275 175.900 -0.149 0.000 1.359 367 Y CA -0.776 57.280 58.100 -0.074 0.000 1.107 367 Y CB 0.116 38.576 38.460 -0.001 0.000 1.374 367 Y HN -0.015 nan 8.280 nan 0.000 0.621 368 H N -0.959 118.189 119.070 0.129 0.000 2.520 368 H HA 0.172 4.728 4.556 -0.001 0.000 0.284 368 H C -0.445 174.888 175.328 0.007 0.000 1.037 368 H CA 0.084 56.153 56.048 0.035 0.000 1.168 368 H CB 0.052 29.819 29.762 0.008 0.000 1.497 368 H HN 0.423 nan 8.280 nan 0.000 0.547 369 T N 2.869 117.490 114.554 0.112 0.000 2.888 369 T HA 0.094 4.444 4.350 -0.001 0.000 0.301 369 T C 0.931 175.600 174.700 -0.052 0.000 1.001 369 T CA -0.337 61.779 62.100 0.027 0.000 1.147 369 T CB 1.048 69.926 68.868 0.017 0.000 0.931 369 T HN 0.154 nan 8.240 nan 0.000 0.541 370 R N 3.035 123.468 120.500 -0.112 0.000 2.234 370 R HA 0.310 4.649 4.340 -0.001 0.000 0.324 370 R C -0.205 175.988 176.300 -0.179 0.000 1.054 370 R CA -0.621 55.351 56.100 -0.213 0.000 0.912 370 R CB 0.595 30.731 30.300 -0.273 0.000 1.030 370 R HN 0.477 nan 8.270 nan 0.000 0.455 371 I N 5.343 125.826 120.570 -0.145 0.000 2.365 371 I HA 0.346 4.515 4.170 -0.001 0.000 0.291 371 I C 0.607 176.697 176.117 -0.046 0.000 1.004 371 I CA -0.735 60.518 61.300 -0.079 0.000 1.311 371 I CB 0.798 38.786 38.000 -0.020 0.000 1.401 371 I HN 0.454 nan 8.210 nan 0.000 0.491 372 I N 5.589 126.146 120.570 -0.021 0.000 2.468 372 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 372 I C 0.406 176.557 176.117 0.057 0.000 1.038 372 I CA -0.483 60.846 61.300 0.048 0.000 1.083 372 I CB 1.886 39.906 38.000 0.033 0.000 1.223 372 I HN 0.582 nan 8.210 nan 0.000 0.443 373 T N 0.307 114.935 114.554 0.122 0.000 2.874 373 T HA 0.472 4.822 4.350 -0.001 0.000 0.281 373 T C 0.768 175.534 174.700 0.110 0.000 0.994 373 T CA 0.048 62.244 62.100 0.161 0.000 1.015 373 T CB 1.776 70.813 68.868 0.282 0.000 1.028 373 T HN 0.730 nan 8.240 nan 0.000 0.523 374 T N -3.370 111.252 114.554 0.115 0.000 3.092 374 T HA 0.510 4.860 4.350 -0.001 0.000 0.273 374 T C 0.470 175.282 174.700 0.187 0.000 0.898 374 T CA 0.049 62.158 62.100 0.015 0.000 0.868 374 T CB -0.059 68.775 68.868 -0.056 0.000 1.228 374 T HN 1.018 nan 8.240 nan 0.000 0.555 375 A N 2.188 125.174 122.820 0.276 0.000 2.325 375 A HA 0.626 4.946 4.320 -0.001 0.000 0.333 375 A C 0.852 178.559 177.584 0.205 0.000 1.155 375 A CA -0.185 51.976 52.037 0.206 0.000 0.814 375 A CB 0.935 19.997 19.000 0.103 0.000 1.206 375 A HN 0.314 nan 8.150 nan 0.000 0.482 376 D N 0.455 120.915 120.400 0.100 0.000 2.347 376 D HA -0.108 4.532 4.640 -0.001 0.000 0.215 376 D C 0.391 176.669 176.300 -0.037 0.000 0.976 376 D CA 1.111 55.133 54.000 0.037 0.000 0.884 376 D CB -0.141 40.670 40.800 0.019 0.000 0.915 376 D HN 0.480 nan 8.370 nan 0.000 0.526 377 N N 0.375 119.056 118.700 -0.033 0.000 2.238 377 N HA 0.319 5.058 4.740 -0.001 0.000 0.222 377 N C -0.466 175.023 175.510 -0.035 0.000 1.133 377 N CA -0.340 52.682 53.050 -0.047 0.000 0.854 377 N CB 0.634 39.088 38.487 -0.055 0.000 1.041 377 N HN 0.219 nan 8.380 nan 0.000 0.510 378 A N 0.343 123.149 122.820 -0.024 0.000 2.768 378 A HA 0.494 4.813 4.320 -0.001 0.000 0.298 378 A C -0.839 176.736 177.584 -0.015 0.000 1.159 378 A CA -0.771 51.258 52.037 -0.013 0.000 0.783 378 A CB 0.779 19.782 19.000 0.006 0.000 1.333 378 A HN 0.106 nan 8.150 nan 0.000 0.412 379 K N 1.026 121.393 120.400 -0.056 0.000 2.328 379 K HA 0.809 5.128 4.320 -0.001 0.000 0.246 379 K C -1.239 175.347 176.600 -0.024 0.000 0.955 379 K CA -0.658 55.581 56.287 -0.080 0.000 0.817 379 K CB 2.625 34.999 32.500 -0.210 0.000 1.208 379 K HN 0.562 nan 8.250 nan 0.000 0.432 380 I N 3.012 123.586 120.570 0.007 0.000 2.497 380 I HA 0.242 4.412 4.170 -0.001 0.000 0.284 380 I C -2.396 173.740 176.117 0.031 0.000 1.060 380 I CA -2.338 58.975 61.300 0.023 0.000 1.071 380 I CB 1.863 39.887 38.000 0.040 0.000 1.216 380 I HN 0.290 nan 8.210 nan 0.000 0.442 381 P HA 0.144 nan 4.420 nan 0.000 0.267 381 P C 0.943 178.269 177.300 0.043 0.000 1.200 381 P CA 0.640 63.757 63.100 0.028 0.000 0.772 381 P CB 0.673 32.382 31.700 0.015 0.000 0.855 382 G N 0.513 109.348 108.800 0.060 0.000 2.241 382 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.244 382 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.244 382 G C 0.278 175.236 174.900 0.098 0.000 0.998 382 G CA 0.051 45.192 45.100 0.068 0.000 0.621 382 G HN 0.895 nan 8.290 nan 0.000 0.519 383 A N -0.295 122.594 122.820 0.115 0.000 2.325 383 A HA 0.771 5.091 4.320 -0.001 0.000 0.333 383 A C -0.058 177.689 177.584 0.272 0.000 1.155 383 A CA -0.681 51.442 52.037 0.142 0.000 0.814 383 A CB 0.771 19.831 19.000 0.099 0.000 1.206 383 A HN 0.539 nan 8.150 nan 0.000 0.482 384 Y N 0.368 120.703 120.300 0.058 0.000 2.578 384 Y HA 0.147 4.697 4.550 -0.001 0.000 0.339 384 Y C 0.658 176.625 175.900 0.111 0.000 1.231 384 Y CA 0.549 58.691 58.100 0.070 0.000 1.461 384 Y CB 0.517 39.005 38.460 0.047 0.000 1.323 384 Y HN 0.847 nan 8.280 nan 0.000 0.590 385 H N 3.412 122.565 119.070 0.139 0.000 2.547 385 H HA 0.477 5.032 4.556 -0.001 0.000 0.342 385 H C -1.310 174.070 175.328 0.087 0.000 1.048 385 H CA -0.637 55.468 56.048 0.096 0.000 1.204 385 H CB 0.724 30.521 29.762 0.059 0.000 1.493 385 H HN 0.497 nan 8.280 nan 0.000 0.511 386 I N 3.818 124.076 120.570 -0.520 0.000 2.354 386 I HA 0.113 4.282 4.170 -0.001 0.000 0.292 386 I C -0.162 175.648 176.117 -0.511 0.000 0.989 386 I CA -0.825 60.273 61.300 -0.336 0.000 1.188 386 I CB 1.393 39.353 38.000 -0.067 0.000 1.342 386 I HN 0.635 nan 8.210 nan 0.000 0.457 387 D N 6.324 126.594 120.400 -0.217 0.000 2.455 387 D HA -0.058 4.582 4.640 -0.001 0.000 0.234 387 D C -0.620 175.726 176.300 0.077 0.000 1.224 387 D CA 0.036 54.030 54.000 -0.010 0.000 0.999 387 D CB -0.153 40.691 40.800 0.073 0.000 1.072 387 D HN 0.244 nan 8.370 nan 0.000 0.514 388 Y N 2.978 123.265 120.300 -0.022 0.000 2.436 388 Y HA 0.207 4.757 4.550 -0.001 0.000 0.336 388 Y C -0.135 175.819 175.900 0.090 0.000 1.049 388 Y CA 0.151 58.276 58.100 0.041 0.000 1.294 388 Y CB 0.394 38.890 38.460 0.059 0.000 1.179 388 Y HN 0.268 nan 8.280 nan 0.000 0.520 389 Q N 3.495 123.126 119.800 -0.281 0.000 2.375 389 Q HA 0.187 4.527 4.340 -0.001 0.000 0.271 389 Q C 0.898 176.712 176.000 -0.309 0.000 1.074 389 Q CA -0.116 55.577 55.803 -0.185 0.000 0.808 389 Q CB 2.058 30.758 28.738 -0.064 0.000 1.327 389 Q HN 0.858 nan 8.270 nan 0.000 0.441 390 T N -1.620 112.854 114.554 -0.133 0.000 2.803 390 T HA -0.208 4.142 4.350 -0.001 0.000 0.269 390 T C 1.762 176.485 174.700 0.039 0.000 1.052 390 T CA 1.402 63.480 62.100 -0.038 0.000 1.136 390 T CB -0.151 68.659 68.868 -0.097 0.000 0.864 390 T HN 0.631 nan 8.240 nan 0.000 0.467 391 A N 2.098 124.912 122.820 -0.010 0.000 1.933 391 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 391 A C 2.270 179.847 177.584 -0.011 0.000 1.175 391 A CA 1.731 53.769 52.037 0.002 0.000 0.628 391 A CB -0.864 18.134 19.000 -0.003 0.000 0.814 391 A HN 0.736 nan 8.150 nan 0.000 0.444 392 T N -4.176 110.344 114.554 -0.056 0.000 3.355 392 T HA 0.645 4.994 4.350 -0.001 0.000 0.276 392 T C 1.029 175.681 174.700 -0.080 0.000 1.003 392 T CA 0.432 62.503 62.100 -0.050 0.000 0.943 392 T CB 0.539 69.387 68.868 -0.033 0.000 1.158 392 T HN 0.423 nan 8.240 nan 0.000 0.513 393 A N 1.635 124.390 122.820 -0.108 0.000 1.877 393 A HA 0.065 4.385 4.320 -0.001 0.000 0.216 393 A C 2.060 179.682 177.584 0.063 0.000 1.186 393 A CA 1.232 53.182 52.037 -0.144 0.000 0.620 393 A CB -0.659 18.328 19.000 -0.022 0.000 0.822 393 A HN 0.538 nan 8.150 nan 0.000 0.443 394 I N 0.992 121.563 120.570 0.002 0.000 2.163 394 I HA -0.281 3.889 4.170 -0.001 0.000 0.243 394 I C 2.332 178.466 176.117 0.028 0.000 1.085 394 I CA 2.393 63.695 61.300 0.005 0.000 1.347 394 I CB -0.471 37.509 38.000 -0.034 0.000 1.044 394 I HN 0.604 nan 8.210 nan 0.000 0.408 395 E N -0.715 119.498 120.200 0.022 0.000 2.106 395 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 395 E C 2.158 178.795 176.600 0.061 0.000 0.984 395 E CA 1.482 57.900 56.400 0.029 0.000 0.806 395 E CB -0.567 29.143 29.700 0.018 0.000 0.750 395 E HN 0.379 nan 8.360 nan 0.000 0.458 396 S N 1.087 116.846 115.700 0.098 0.000 2.382 396 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 396 S C 2.189 176.895 174.600 0.178 0.000 1.027 396 S CA 1.039 59.338 58.200 0.166 0.000 0.991 396 S CB -0.276 63.092 63.200 0.280 0.000 0.823 396 S HN 0.470 nan 8.310 nan 0.000 0.469 397 A N 1.736 124.664 122.820 0.180 0.000 1.898 397 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 397 A C 2.055 179.648 177.584 0.015 0.000 1.181 397 A CA 1.319 53.407 52.037 0.085 0.000 0.620 397 A CB -0.386 18.651 19.000 0.062 0.000 0.819 397 A HN 0.421 nan 8.150 nan 0.000 0.442 398 K N -0.822 119.589 120.400 0.018 0.000 2.026 398 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 398 K C 2.139 178.760 176.600 0.035 0.000 1.048 398 K CA 1.764 58.052 56.287 0.002 0.000 0.929 398 K CB -0.503 31.998 32.500 0.002 0.000 0.713 398 K HN 0.463 nan 8.250 nan 0.000 0.439 399 T N 1.259 115.849 114.554 0.061 0.000 2.665 399 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 399 T C 1.982 176.755 174.700 0.122 0.000 1.035 399 T CA 1.628 63.779 62.100 0.084 0.000 1.151 399 T CB -0.336 68.583 68.868 0.085 0.000 0.862 399 T HN 0.370 nan 8.240 nan 0.000 0.438 400 A N 1.093 123.999 122.820 0.143 0.000 1.865 400 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 400 A C 2.301 180.081 177.584 0.328 0.000 1.191 400 A CA 1.491 53.669 52.037 0.236 0.000 0.623 400 A CB -0.889 18.282 19.000 0.285 0.000 0.826 400 A HN 0.534 nan 8.150 nan 0.000 0.444 401 I N -0.714 119.951 120.570 0.158 0.000 2.264 401 I HA -0.309 3.861 4.170 -0.001 0.000 0.248 401 I C 2.734 178.924 176.117 0.122 0.000 1.111 401 I CA 1.510 62.853 61.300 0.071 0.000 1.382 401 I CB -0.320 37.586 38.000 -0.158 0.000 1.060 401 I HN 0.298 nan 8.210 nan 0.000 0.418 402 R N 0.171 120.729 120.500 0.097 0.000 2.120 402 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 402 R C 2.299 178.673 176.300 0.124 0.000 1.123 402 R CA 1.339 57.495 56.100 0.094 0.000 0.975 402 R CB -0.305 30.040 30.300 0.074 0.000 0.866 402 R HN 0.372 nan 8.270 nan 0.000 0.446 403 M N -0.015 119.676 119.600 0.152 0.000 2.175 403 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 403 M C 2.516 178.887 176.300 0.119 0.000 1.063 403 M CA 1.643 57.027 55.300 0.140 0.000 1.119 403 M CB -0.272 32.417 32.600 0.148 0.000 1.377 403 M HN 0.206 nan 8.290 nan 0.000 0.415 404 A N 0.888 123.812 122.820 0.174 0.000 1.877 404 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 404 A C 2.109 179.801 177.584 0.180 0.000 1.186 404 A CA 1.526 53.671 52.037 0.179 0.000 0.620 404 A CB -0.903 18.320 19.000 0.371 0.000 0.822 404 A HN 0.432 nan 8.150 nan 0.000 0.443 405 I N -0.261 120.405 120.570 0.161 0.000 2.163 405 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 405 I C 2.471 178.698 176.117 0.182 0.000 1.085 405 I CA 1.431 62.821 61.300 0.150 0.000 1.347 405 I CB -0.346 37.703 38.000 0.081 0.000 1.044 405 I HN 0.260 nan 8.210 nan 0.000 0.408 406 E N 0.807 121.087 120.200 0.134 0.000 2.085 406 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 406 E C 2.306 178.965 176.600 0.098 0.000 0.994 406 E CA 1.569 58.035 56.400 0.111 0.000 0.801 406 E CB -0.401 29.356 29.700 0.096 0.000 0.743 406 E HN 0.542 nan 8.360 nan 0.000 0.453 407 A N 0.401 123.282 122.820 0.101 0.000 1.929 407 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 407 A C 2.076 179.694 177.584 0.057 0.000 1.176 407 A CA 0.906 52.985 52.037 0.070 0.000 0.628 407 A CB -0.711 18.323 19.000 0.056 0.000 0.816 407 A HN 0.270 nan 8.150 nan 0.000 0.444 408 F N 1.050 120.996 119.950 -0.006 0.000 2.043 408 F HA -0.235 4.291 4.527 -0.000 0.000 0.297 408 F C 2.170 177.944 175.800 -0.043 0.000 1.121 408 F CA 2.398 60.386 58.000 -0.021 0.000 1.199 408 F CB -0.312 38.689 39.000 0.001 0.000 0.968 408 F HN 0.120 nan 8.300 nan 0.000 0.478 409 K N 0.112 120.525 120.400 0.022 0.000 2.059 409 K HA -0.262 4.057 4.320 -0.001 0.000 0.212 409 K C 2.020 178.509 176.600 -0.185 0.000 1.050 409 K CA 2.242 58.479 56.287 -0.084 0.000 0.927 409 K CB -0.413 32.117 32.500 0.049 0.000 0.714 409 K HN 0.473 nan 8.250 nan 0.000 0.447 410 E N 0.099 120.213 120.200 -0.143 0.000 2.085 410 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 410 E C 2.168 178.498 176.600 -0.450 0.000 0.994 410 E CA 1.181 57.473 56.400 -0.180 0.000 0.801 410 E CB -0.068 29.604 29.700 -0.047 0.000 0.743 410 E HN 0.271 nan 8.360 nan 0.000 0.453 411 R N 1.200 121.372 120.500 -0.547 0.000 2.062 411 R HA -0.127 4.213 4.340 -0.001 0.000 0.231 411 R C 2.059 178.077 176.300 -0.471 0.000 1.136 411 R CA 1.312 57.025 56.100 -0.645 0.000 0.948 411 R CB 0.060 30.112 30.300 -0.414 0.000 0.845 411 R HN -0.116 nan 8.270 nan 0.000 0.430 412 K N 0.996 121.088 120.400 -0.513 0.000 2.097 412 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 412 K C 1.929 178.384 176.600 -0.240 0.000 1.049 412 K CA 1.856 57.904 56.287 -0.400 0.000 0.933 412 K CB -0.147 32.047 32.500 -0.511 0.000 0.717 412 K HN 0.499 nan 8.250 nan 0.000 0.442 413 E N 0.586 120.657 120.200 -0.216 0.000 2.347 413 E HA -0.083 4.267 4.350 -0.001 0.000 0.196 413 E C 1.739 178.277 176.600 -0.102 0.000 1.008 413 E CA 1.080 57.405 56.400 -0.125 0.000 0.852 413 E CB 0.040 29.687 29.700 -0.089 0.000 0.783 413 E HN 0.295 nan 8.360 nan 0.000 0.505 414 S N 0.203 115.816 115.700 -0.145 0.000 2.524 414 S HA -0.047 4.422 4.470 -0.001 0.000 0.216 414 S C 0.382 174.955 174.600 -0.044 0.000 0.987 414 S CA -0.200 57.960 58.200 -0.067 0.000 0.909 414 S CB -0.380 62.783 63.200 -0.061 0.000 0.781 414 S HN 0.148 nan 8.310 nan 0.000 0.521 415 N N 2.948 121.599 118.700 -0.082 0.000 2.885 415 N HA -0.177 4.563 4.740 -0.001 0.000 0.290 415 N C -0.383 175.122 175.510 -0.009 0.000 1.013 415 N CA 0.500 53.514 53.050 -0.058 0.000 0.851 415 N CB -0.671 37.790 38.487 -0.044 0.000 0.945 415 N HN 0.534 nan 8.380 nan 0.000 0.600 416 R N 1.276 121.787 120.500 0.017 0.000 2.531 416 R HA 0.314 4.654 4.340 -0.001 0.000 0.273 416 R C -1.859 174.479 176.300 0.064 0.000 1.070 416 R CA -1.469 54.678 56.100 0.077 0.000 1.112 416 R CB -0.163 30.245 30.300 0.179 0.000 1.049 416 R HN 0.197 nan 8.270 nan 0.000 0.508 417 P HA -0.022 nan 4.420 nan 0.000 0.265 417 P C -0.265 177.092 177.300 0.095 0.000 1.193 417 P CA -0.023 63.125 63.100 0.080 0.000 0.765 417 P CB 0.619 32.375 31.700 0.093 0.000 0.823 418 V N 2.484 122.439 119.914 0.069 0.000 2.513 418 V HA 0.531 4.650 4.120 -0.001 0.000 0.299 418 V C -1.464 174.685 176.094 0.091 0.000 1.035 418 V CA -0.917 61.418 62.300 0.057 0.000 0.889 418 V CB 1.624 33.450 31.823 0.004 0.000 0.988 418 V HN 0.478 nan 8.190 nan 0.000 0.440 419 Y N 5.795 126.085 120.300 -0.017 0.000 2.338 419 Y HA 0.733 5.283 4.550 -0.001 0.000 0.328 419 Y C -0.549 175.328 175.900 -0.038 0.000 0.965 419 Y CA -1.064 57.022 58.100 -0.023 0.000 1.208 419 Y CB 1.467 39.916 38.460 -0.019 0.000 1.132 419 Y HN 0.755 nan 8.280 nan 0.000 0.469 420 I N 9.189 129.308 120.570 -0.751 0.000 2.382 420 I HA 0.365 4.534 4.170 -0.001 0.000 0.285 420 I C -2.391 173.338 176.117 -0.647 0.000 1.007 420 I CA -2.300 58.697 61.300 -0.505 0.000 1.142 420 I CB 1.553 39.389 38.000 -0.273 0.000 1.289 420 I HN 0.492 nan 8.210 nan 0.000 0.453 421 P HA 0.005 nan 4.420 nan 0.000 0.267 421 P C -0.684 176.531 177.300 -0.141 0.000 1.205 421 P CA -0.253 62.741 63.100 -0.176 0.000 0.765 421 P CB 0.394 32.099 31.700 0.007 0.000 0.828 422 Q N 3.264 123.001 119.800 -0.105 0.000 3.181 422 Q HA 0.294 4.634 4.340 -0.001 0.000 0.293 422 Q C -0.223 175.757 176.000 -0.033 0.000 1.406 422 Q CA 0.287 56.047 55.803 -0.072 0.000 1.026 422 Q CB -0.423 28.279 28.738 -0.061 0.000 1.630 422 Q HN 0.514 nan 8.270 nan 0.000 0.553 423 I N 1.956 122.508 120.570 -0.030 0.000 2.500 423 I HA 0.353 4.522 4.170 -0.001 0.000 0.286 423 I C -0.447 175.662 176.117 -0.013 0.000 1.063 423 I CA -0.615 60.679 61.300 -0.011 0.000 1.062 423 I CB 1.508 39.507 38.000 -0.001 0.000 1.223 423 I HN 0.138 nan 8.210 nan 0.000 0.435 424 K N 4.178 124.575 120.400 -0.006 0.000 2.575 424 K HA 0.594 4.913 4.320 -0.001 0.000 0.279 424 K C -1.735 174.868 176.600 0.005 0.000 0.969 424 K CA -1.053 55.232 56.287 -0.004 0.000 0.868 424 K CB 2.371 34.865 32.500 -0.010 0.000 1.457 424 K HN 0.263 nan 8.250 nan 0.000 0.426 425 N N 0.601 119.307 118.700 0.009 0.000 2.321 425 N HA 0.340 5.080 4.740 -0.001 0.000 0.290 425 N C -1.359 174.160 175.510 0.014 0.000 1.212 425 N CA -0.818 52.241 53.050 0.015 0.000 0.767 425 N CB 2.601 41.102 38.487 0.023 0.000 1.494 425 N HN 0.603 nan 8.380 nan 0.000 0.479 426 R N 0.367 120.876 120.500 0.016 0.000 2.531 426 R HA 0.564 4.904 4.340 -0.001 0.000 0.273 426 R C -1.111 175.202 176.300 0.023 0.000 1.070 426 R CA -0.285 55.824 56.100 0.015 0.000 1.112 426 R CB 0.601 30.909 30.300 0.013 0.000 1.049 426 R HN 0.249 nan 8.270 nan 0.000 0.508 427 V N 4.146 124.074 119.914 0.024 0.000 2.686 427 V HA 0.335 4.454 4.120 -0.001 0.000 0.306 427 V C -0.895 175.219 176.094 0.033 0.000 1.065 427 V CA -0.833 61.490 62.300 0.039 0.000 0.894 427 V CB 2.199 34.052 31.823 0.051 0.000 1.004 427 V HN 0.571 nan 8.190 nan 0.000 0.424 428 V N 3.713 123.659 119.914 0.054 0.000 2.483 428 V HA 0.967 5.086 4.120 -0.001 0.000 0.295 428 V C 0.374 176.526 176.094 0.096 0.000 1.035 428 V CA 0.099 62.432 62.300 0.055 0.000 0.896 428 V CB 1.401 33.290 31.823 0.109 0.000 0.986 428 V HN 1.125 nan 8.190 nan 0.000 0.447 429 A N 2.607 125.396 122.820 -0.052 0.000 2.535 429 A HA 0.905 5.225 4.320 -0.001 0.000 0.296 429 A C 0.630 177.980 177.584 -0.390 0.000 1.248 429 A CA -0.137 51.846 52.037 -0.089 0.000 0.686 429 A CB 1.155 20.067 19.000 -0.146 0.000 1.315 429 A HN 2.029 nan 8.150 nan 0.000 0.460 430 G N -2.585 106.015 108.800 -0.334 0.000 2.134 430 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.209 430 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.209 430 G C -0.166 174.521 174.900 -0.354 0.000 0.993 430 G CA 0.208 45.097 45.100 -0.352 0.000 0.669 430 G HN 0.931 nan 8.290 nan 0.000 0.519 431 W N 3.305 124.675 121.300 0.116 0.000 1.371 431 W HA 0.502 5.162 4.660 -0.001 0.000 0.482 431 W C 1.409 178.032 176.519 0.173 0.000 0.640 431 W CA -0.157 57.307 57.345 0.199 0.000 2.164 431 W CB -0.282 29.384 29.460 0.343 0.000 1.613 431 W HN 0.468 nan 8.180 nan 0.000 0.212 432 S N 0.339 116.187 115.700 0.246 0.000 2.580 432 S HA -0.092 4.377 4.470 -0.001 0.000 0.261 432 S C 1.011 175.776 174.600 0.274 0.000 1.366 432 S CA -0.641 57.687 58.200 0.214 0.000 0.996 432 S CB 0.891 64.174 63.200 0.138 0.000 0.902 432 S HN 0.404 nan 8.310 nan 0.000 0.566 433 L N 0.681 122.035 121.223 0.218 0.000 2.141 433 L HA 0.027 4.367 4.340 -0.001 0.000 0.209 433 L C 2.234 179.212 176.870 0.181 0.000 1.094 433 L CA 1.802 56.764 54.840 0.203 0.000 0.763 433 L CB -1.278 40.879 42.059 0.163 0.000 0.908 433 L HN 0.801 nan 8.230 nan 0.000 0.437 434 E N -0.203 120.091 120.200 0.156 0.000 2.077 434 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 434 E C 2.257 178.954 176.600 0.162 0.000 0.989 434 E CA 1.442 57.921 56.400 0.132 0.000 0.800 434 E CB -0.484 29.279 29.700 0.105 0.000 0.746 434 E HN 0.590 nan 8.360 nan 0.000 0.452 435 A N 0.429 123.371 122.820 0.202 0.000 1.930 435 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 435 A C 2.173 180.010 177.584 0.422 0.000 1.175 435 A CA 0.968 53.160 52.037 0.259 0.000 0.627 435 A CB -0.558 18.561 19.000 0.198 0.000 0.815 435 A HN 0.186 nan 8.150 nan 0.000 0.443 436 L N -0.838 120.646 121.223 0.435 0.000 2.056 436 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 436 L C 2.769 179.749 176.870 0.184 0.000 1.078 436 L CA 1.757 56.797 54.840 0.333 0.000 0.749 436 L CB -0.681 41.518 42.059 0.233 0.000 0.901 436 L HN 0.345 nan 8.230 nan 0.000 0.433 437 T N -0.837 113.809 114.554 0.154 0.000 2.788 437 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 437 T C 1.855 176.616 174.700 0.103 0.000 1.044 437 T CA 1.446 63.607 62.100 0.102 0.000 1.139 437 T CB -0.064 68.859 68.868 0.092 0.000 0.867 437 T HN 0.098 nan 8.240 nan 0.000 0.454 438 K N 1.118 121.600 120.400 0.136 0.000 2.025 438 K HA 0.022 4.342 4.320 -0.001 0.000 0.207 438 K C 2.058 178.735 176.600 0.128 0.000 1.049 438 K CA 0.861 57.220 56.287 0.121 0.000 0.933 438 K CB -0.762 31.812 32.500 0.124 0.000 0.714 438 K HN 0.197 nan 8.250 nan 0.000 0.438 439 L N 0.862 122.197 121.223 0.186 0.000 1.990 439 L HA -0.128 4.212 4.340 -0.001 0.000 0.213 439 L C 1.916 178.828 176.870 0.071 0.000 1.072 439 L CA 1.799 56.738 54.840 0.165 0.000 0.755 439 L CB -0.538 41.672 42.059 0.252 0.000 0.889 439 L HN 0.289 nan 8.230 nan 0.000 0.432 440 L N -0.572 120.679 121.223 0.047 0.000 2.131 440 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 440 L C 2.628 179.508 176.870 0.017 0.000 1.092 440 L CA 0.981 55.826 54.840 0.008 0.000 0.759 440 L CB -0.975 41.083 42.059 -0.000 0.000 0.903 440 L HN 0.406 nan 8.230 nan 0.000 0.435 441 A N 0.244 123.086 122.820 0.036 0.000 2.070 441 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 441 A C 2.395 179.994 177.584 0.026 0.000 1.159 441 A CA 1.924 53.980 52.037 0.032 0.000 0.656 441 A CB -0.894 18.130 19.000 0.041 0.000 0.800 441 A HN 0.542 nan 8.150 nan 0.000 0.453 442 T N -2.790 111.780 114.554 0.027 0.000 2.977 442 T HA -0.123 4.227 4.350 -0.001 0.000 0.271 442 T C 1.552 176.254 174.700 0.003 0.000 1.105 442 T CA 1.454 63.565 62.100 0.018 0.000 1.116 442 T CB -0.199 68.683 68.868 0.025 0.000 0.878 442 T HN 0.596 nan 8.240 nan 0.000 0.509 443 Q N 0.335 120.133 119.800 -0.005 0.000 2.396 443 Q HA 0.250 4.590 4.340 -0.001 0.000 0.220 443 Q C 0.249 176.250 176.000 0.002 0.000 0.900 443 Q CA 0.253 56.051 55.803 -0.009 0.000 0.925 443 Q CB 0.378 29.101 28.738 -0.025 0.000 1.065 443 Q HN 0.493 nan 8.270 nan 0.000 0.535 444 N N -0.277 118.427 118.700 0.007 0.000 2.747 444 N HA 0.255 4.995 4.740 -0.001 0.000 0.262 444 N C -0.569 174.949 175.510 0.013 0.000 1.261 444 N CA 0.153 53.209 53.050 0.010 0.000 0.809 444 N CB 1.187 39.681 38.487 0.011 0.000 1.450 444 N HN -0.008 nan 8.380 nan 0.000 0.560 445 A N 2.298 125.126 122.820 0.014 0.000 1.968 445 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 445 A C 1.617 179.210 177.584 0.015 0.000 1.169 445 A CA 1.272 53.319 52.037 0.017 0.000 0.638 445 A CB -0.051 18.959 19.000 0.016 0.000 0.812 445 A HN 0.614 nan 8.150 nan 0.000 0.446 446 Q N -0.591 119.216 119.800 0.012 0.000 2.167 446 Q HA -0.004 4.336 4.340 -0.001 0.000 0.202 446 Q C 0.449 176.455 176.000 0.010 0.000 0.970 446 Q CA 1.347 57.157 55.803 0.010 0.000 0.855 446 Q CB 0.068 28.811 28.738 0.008 0.000 0.911 446 Q HN 0.587 nan 8.270 nan 0.000 0.438 447 N N -1.276 117.431 118.700 0.011 0.000 2.751 447 N HA 0.167 4.906 4.740 -0.001 0.000 0.234 447 N C -2.592 172.925 175.510 0.010 0.000 1.403 447 N CA -1.379 51.677 53.050 0.009 0.000 0.747 447 N CB 1.001 39.492 38.487 0.006 0.000 1.326 447 N HN -0.195 nan 8.380 nan 0.000 0.532 448 P HA -0.003 nan 4.420 nan 0.000 0.217 448 P C 1.532 178.835 177.300 0.006 0.000 1.151 448 P CA 0.302 63.410 63.100 0.014 0.000 0.828 448 P CB 0.590 32.305 31.700 0.024 0.000 0.788 449 I N -0.264 120.308 120.570 0.003 0.000 2.493 449 I HA -0.136 4.033 4.170 -0.001 0.000 0.254 449 I C 2.237 178.345 176.117 -0.015 0.000 1.160 449 I CA 1.123 62.417 61.300 -0.011 0.000 1.445 449 I CB -0.497 37.499 38.000 -0.005 0.000 1.086 449 I HN -0.295 nan 8.210 nan 0.000 0.433 450 R N 0.192 120.689 120.500 -0.004 0.000 2.139 450 R HA -0.157 4.183 4.340 -0.001 0.000 0.243 450 R C 2.034 178.338 176.300 0.006 0.000 1.145 450 R CA 1.984 58.083 56.100 -0.002 0.000 0.976 450 R CB -1.055 29.247 30.300 0.004 0.000 0.866 450 R HN 0.324 nan 8.270 nan 0.000 0.449 451 V N 0.382 120.308 119.914 0.019 0.000 2.343 451 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 451 V C 2.151 178.303 176.094 0.097 0.000 1.051 451 V CA 1.736 64.075 62.300 0.065 0.000 1.036 451 V CB -0.594 31.264 31.823 0.058 0.000 0.654 451 V HN 0.297 nan 8.190 nan 0.000 0.451 452 L N 0.388 121.608 121.223 -0.005 0.000 2.095 452 L HA -0.002 4.338 4.340 -0.001 0.000 0.204 452 L C 2.185 178.953 176.870 -0.170 0.000 1.080 452 L CA 1.737 56.474 54.840 -0.173 0.000 0.759 452 L CB -0.929 40.959 42.059 -0.286 0.000 0.914 452 L HN 0.240 nan 8.230 nan 0.000 0.439 453 N N -0.347 118.298 118.700 -0.091 0.000 2.043 453 N HA -0.242 4.498 4.740 -0.001 0.000 0.193 453 N C 1.879 177.360 175.510 -0.049 0.000 1.037 453 N CA 1.412 54.425 53.050 -0.062 0.000 0.851 453 N CB -0.329 38.139 38.487 -0.032 0.000 1.027 453 N HN 0.361 nan 8.380 nan 0.000 0.422 454 Q N 0.655 120.440 119.800 -0.025 0.000 2.096 454 Q HA 0.063 4.402 4.340 -0.001 0.000 0.204 454 Q C 1.788 177.778 176.000 -0.017 0.000 0.982 454 Q CA 1.759 57.557 55.803 -0.008 0.000 0.850 454 Q CB -0.584 28.163 28.738 0.015 0.000 0.901 454 Q HN 0.399 nan 8.270 nan 0.000 0.422 455 A N -0.555 122.245 122.820 -0.034 0.000 2.070 455 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 455 A C 1.977 179.487 177.584 -0.122 0.000 1.159 455 A CA 1.214 53.208 52.037 -0.072 0.000 0.656 455 A CB -0.541 18.349 19.000 -0.183 0.000 0.800 455 A HN 0.450 nan 8.150 nan 0.000 0.453 456 I N -0.829 119.663 120.570 -0.129 0.000 2.339 456 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 456 I C 2.241 178.332 176.117 -0.044 0.000 1.096 456 I CA 0.699 61.941 61.300 -0.096 0.000 1.408 456 I CB -0.244 37.701 38.000 -0.092 0.000 1.092 456 I HN 0.232 nan 8.210 nan 0.000 0.423 457 L N 0.459 121.662 121.223 -0.033 0.000 2.083 457 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 457 L C 1.683 178.550 176.870 -0.006 0.000 1.083 457 L CA 1.170 56.001 54.840 -0.014 0.000 0.752 457 L CB -0.585 41.467 42.059 -0.011 0.000 0.899 457 L HN 0.275 nan 8.230 nan 0.000 0.433 458 D N -0.213 120.183 120.400 -0.007 0.000 2.363 458 D HA 0.004 4.643 4.640 -0.001 0.000 0.220 458 D C 1.690 177.993 176.300 0.005 0.000 0.994 458 D CA 1.090 55.092 54.000 0.004 0.000 0.890 458 D CB 0.261 41.068 40.800 0.012 0.000 0.906 458 D HN 0.412 nan 8.370 nan 0.000 0.530 459 G N 1.249 110.046 108.800 -0.005 0.000 2.176 459 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.253 459 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.253 459 G C 0.929 175.827 174.900 -0.003 0.000 0.979 459 G CA 0.601 45.701 45.100 -0.000 0.000 0.641 459 G HN 0.435 nan 8.290 nan 0.000 0.530 460 E N -0.488 119.707 120.200 -0.008 0.000 2.072 460 E HA 0.129 4.478 4.350 -0.001 0.000 0.191 460 E C 1.084 177.660 176.600 -0.039 0.000 0.985 460 E CA 0.607 57.007 56.400 -0.000 0.000 0.801 460 E CB -0.039 29.680 29.700 0.030 0.000 0.750 460 E HN 0.619 nan 8.360 nan 0.000 0.452 461 L N -0.530 120.630 121.223 -0.104 0.000 2.334 461 L HA 0.435 4.774 4.340 -0.001 0.000 0.273 461 L C 0.765 177.589 176.870 -0.077 0.000 1.013 461 L CA -0.369 54.396 54.840 -0.125 0.000 0.816 461 L CB 1.796 43.698 42.059 -0.262 0.000 1.278 461 L HN -0.066 nan 8.230 nan 0.000 0.431 462 A N 1.644 124.434 122.820 -0.051 0.000 2.067 462 A HA 0.507 4.826 4.320 -0.001 0.000 0.217 462 A C 0.941 178.506 177.584 -0.031 0.000 1.156 462 A CA 1.129 53.149 52.037 -0.029 0.000 0.683 462 A CB -0.261 18.727 19.000 -0.021 0.000 0.808 462 A HN 1.000 nan 8.150 nan 0.000 0.455 463 G N -2.774 105.992 108.800 -0.057 0.000 2.352 463 G HA2 0.348 4.308 3.960 -0.001 0.000 0.283 463 G HA3 0.348 4.308 3.960 -0.001 0.000 0.283 463 G C -1.412 173.443 174.900 -0.074 0.000 1.308 463 G CA -0.158 44.908 45.100 -0.056 0.000 0.892 463 G HN 0.557 nan 8.290 nan 0.000 0.504 464 V N 0.654 120.505 119.914 -0.104 0.000 2.459 464 V HA 0.775 4.895 4.120 -0.001 0.000 0.295 464 V C 0.541 176.376 176.094 -0.432 0.000 1.029 464 V CA 0.077 62.267 62.300 -0.184 0.000 0.874 464 V CB 1.152 32.882 31.823 -0.154 0.000 0.985 464 V HN 1.779 nan 8.190 nan 0.000 0.438 465 A N 5.557 128.147 122.820 -0.384 0.000 2.318 465 A HA 0.760 5.080 4.320 -0.001 0.000 0.317 465 A C -0.878 176.428 177.584 -0.463 0.000 1.159 465 A CA -0.531 51.225 52.037 -0.467 0.000 0.799 465 A CB 1.271 20.103 19.000 -0.279 0.000 1.194 465 A HN 0.745 nan 8.150 nan 0.000 0.479 466 L N 4.981 125.843 121.223 -0.601 0.000 2.264 466 L HA 0.490 4.830 4.340 -0.001 0.000 0.289 466 L C -1.162 175.579 176.870 -0.215 0.000 1.044 466 L CA -0.295 54.350 54.840 -0.326 0.000 0.807 466 L CB 0.667 42.568 42.059 -0.264 0.000 1.192 466 L HN 0.512 nan 8.230 nan 0.000 0.425 467 I N 5.781 126.295 120.570 -0.094 0.000 2.377 467 I HA 0.483 4.653 4.170 -0.001 0.000 0.293 467 I C 0.400 176.535 176.117 0.029 0.000 0.987 467 I CA -0.450 60.834 61.300 -0.026 0.000 1.185 467 I CB 0.941 38.936 38.000 -0.009 0.000 1.341 467 I HN 0.729 nan 8.210 nan 0.000 0.455 468 C N 2.314 121.662 119.300 0.080 0.000 3.340 468 C HA 1.004 5.463 4.460 -0.001 0.000 0.333 468 C C 0.325 175.406 174.990 0.151 0.000 1.464 468 C CA 0.020 59.106 59.018 0.114 0.000 1.337 468 C CB 1.188 29.036 27.740 0.179 0.000 1.740 468 C HN 1.436 nan 8.230 nan 0.000 0.450 469 G N -0.478 108.408 108.800 0.143 0.000 2.698 469 G HA2 0.105 4.065 3.960 -0.001 0.000 0.225 469 G HA3 0.105 4.065 3.960 -0.001 0.000 0.225 469 G C -0.213 174.792 174.900 0.175 0.000 1.345 469 G CA -0.298 44.891 45.100 0.149 0.000 0.871 469 G HN 1.927 nan 8.290 nan 0.000 0.540 470 C N -0.638 118.750 119.300 0.146 0.000 2.641 470 C HA 0.604 5.064 4.460 -0.001 0.000 0.318 470 C C 1.052 176.194 174.990 0.252 0.000 1.490 470 C CA -0.411 58.678 59.018 0.117 0.000 2.260 470 C CB -0.320 27.384 27.740 -0.061 0.000 2.103 470 C HN 0.859 nan 8.230 nan 0.000 0.641 471 N N 1.000 119.840 118.700 0.234 0.000 2.472 471 N HA 0.432 5.172 4.740 -0.001 0.000 0.289 471 N C -0.850 174.743 175.510 0.138 0.000 1.156 471 N CA -0.331 52.851 53.050 0.221 0.000 0.940 471 N CB 0.658 39.310 38.487 0.277 0.000 1.200 471 N HN 0.672 nan 8.380 nan 0.000 0.511 472 N N 1.747 120.481 118.700 0.058 0.000 2.549 472 N HA 0.162 4.901 4.740 -0.001 0.000 0.290 472 N C -0.452 175.019 175.510 -0.065 0.000 1.122 472 N CA -0.304 52.762 53.050 0.028 0.000 0.885 472 N CB 1.033 39.534 38.487 0.024 0.000 1.455 472 N HN 0.514 nan 8.380 nan 0.000 0.521 473 L N 2.737 123.857 121.223 -0.171 0.000 2.633 473 L HA 0.002 4.342 4.340 -0.001 0.000 0.235 473 L C 1.928 178.252 176.870 -0.911 0.000 1.163 473 L CA 0.509 55.044 54.840 -0.509 0.000 0.859 473 L CB -0.072 41.592 42.059 -0.660 0.000 0.973 473 L HN 0.445 nan 8.230 nan 0.000 0.451 474 K N 0.519 120.679 120.400 -0.399 0.000 2.113 474 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 474 K C 1.174 177.715 176.600 -0.098 0.000 1.047 474 K CA 1.107 57.315 56.287 -0.131 0.000 0.928 474 K CB -0.201 32.371 32.500 0.119 0.000 0.716 474 K HN 0.394 nan 8.250 nan 0.000 0.446 475 G N -0.166 108.597 108.800 -0.061 0.000 2.441 475 G HA2 0.398 4.358 3.960 -0.001 0.000 0.334 475 G HA3 0.398 4.358 3.960 -0.001 0.000 0.334 475 G C -0.803 174.182 174.900 0.141 0.000 1.161 475 G CA -0.788 44.341 45.100 0.047 0.000 0.935 475 G HN -0.074 nan 8.290 nan 0.000 0.488 476 F N 0.776 120.675 119.950 -0.086 0.000 2.593 476 F HA 0.059 4.586 4.527 -0.000 0.000 0.393 476 F C 1.423 177.221 175.800 -0.003 0.000 1.037 476 F CA -0.312 57.669 58.000 -0.032 0.000 1.195 476 F CB 0.360 39.358 39.000 -0.003 0.000 1.034 476 F HN 0.468 nan 8.300 nan 0.000 0.552 477 Q N 4.019 123.910 119.800 0.151 0.000 2.618 477 Q HA -0.160 4.180 4.340 -0.001 0.000 0.344 477 Q C 0.283 176.387 176.000 0.173 0.000 1.073 477 Q CA 0.856 56.754 55.803 0.157 0.000 1.105 477 Q CB 0.130 28.994 28.738 0.210 0.000 1.028 477 Q HN 0.778 nan 8.270 nan 0.000 0.397 478 D N 1.915 122.424 120.400 0.183 0.000 2.837 478 D HA -0.272 4.368 4.640 -0.001 0.000 0.195 478 D C 0.650 177.027 176.300 0.128 0.000 1.033 478 D CA 1.456 55.586 54.000 0.216 0.000 1.021 478 D CB -1.141 39.765 40.800 0.177 0.000 1.101 478 D HN 0.777 nan 8.370 nan 0.000 0.431 479 N N 0.282 119.043 118.700 0.102 0.000 2.069 479 N HA -0.094 4.646 4.740 -0.001 0.000 0.191 479 N C 1.506 177.020 175.510 0.005 0.000 1.031 479 N CA 2.354 55.440 53.050 0.060 0.000 0.852 479 N CB -0.089 38.436 38.487 0.064 0.000 1.018 479 N HN 0.212 nan 8.380 nan 0.000 0.423 480 S N -0.725 114.949 115.700 -0.044 0.000 2.395 480 S HA -0.047 4.422 4.470 -0.001 0.000 0.225 480 S C 1.568 176.125 174.600 -0.071 0.000 1.027 480 S CA 0.417 58.571 58.200 -0.077 0.000 0.965 480 S CB -0.471 62.664 63.200 -0.108 0.000 0.812 480 S HN 0.458 nan 8.310 nan 0.000 0.482 481 H N 1.412 120.493 119.070 0.018 0.000 2.289 481 H HA -0.036 4.520 4.556 -0.001 0.000 0.296 481 H C 2.164 177.465 175.328 -0.044 0.000 1.091 481 H CA 1.147 57.190 56.048 -0.007 0.000 1.274 481 H CB -0.625 29.134 29.762 -0.005 0.000 1.364 481 H HN 0.244 nan 8.280 nan 0.000 0.490 482 L N 0.286 121.557 121.223 0.080 0.000 2.072 482 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 482 L C 2.431 179.270 176.870 -0.053 0.000 1.079 482 L CA 1.382 56.211 54.840 -0.017 0.000 0.752 482 L CB -0.828 41.224 42.059 -0.011 0.000 0.906 482 L HN 0.294 nan 8.230 nan 0.000 0.436 483 T N -0.227 114.308 114.554 -0.031 0.000 2.684 483 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 483 T C 2.073 176.737 174.700 -0.061 0.000 1.036 483 T CA 1.302 63.375 62.100 -0.045 0.000 1.148 483 T CB -0.288 68.555 68.868 -0.042 0.000 0.863 483 T HN 0.067 nan 8.240 nan 0.000 0.436 484 V N 1.391 121.272 119.914 -0.054 0.000 2.295 484 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 484 V C 2.508 178.555 176.094 -0.079 0.000 1.049 484 V CA 1.758 64.015 62.300 -0.073 0.000 1.024 484 V CB -0.594 31.197 31.823 -0.054 0.000 0.648 484 V HN 0.465 nan 8.190 nan 0.000 0.447 485 M N -0.805 118.751 119.600 -0.073 0.000 2.159 485 M HA -0.208 4.272 4.480 -0.001 0.000 0.263 485 M C 2.271 178.489 176.300 -0.137 0.000 1.063 485 M CA 1.876 57.111 55.300 -0.109 0.000 1.110 485 M CB -0.409 32.115 32.600 -0.127 0.000 1.374 485 M HN 0.207 nan 8.290 nan 0.000 0.411 486 K N -0.330 119.979 120.400 -0.152 0.000 2.062 486 K HA -0.180 4.140 4.320 -0.001 0.000 0.205 486 K C 1.929 178.500 176.600 -0.049 0.000 1.051 486 K CA 1.237 57.442 56.287 -0.137 0.000 0.941 486 K CB -0.080 32.350 32.500 -0.117 0.000 0.719 486 K HN 0.112 nan 8.250 nan 0.000 0.440 487 E N 1.279 121.445 120.200 -0.056 0.000 2.106 487 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 487 E C 1.712 178.281 176.600 -0.052 0.000 0.984 487 E CA 1.068 57.440 56.400 -0.047 0.000 0.806 487 E CB -0.076 29.586 29.700 -0.062 0.000 0.750 487 E HN 0.193 nan 8.360 nan 0.000 0.458 488 L N -0.210 120.970 121.223 -0.071 0.000 2.072 488 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 488 L C 2.471 179.311 176.870 -0.051 0.000 1.079 488 L CA 0.679 55.475 54.840 -0.072 0.000 0.752 488 L CB -0.401 41.599 42.059 -0.097 0.000 0.906 488 L HN 0.202 nan 8.230 nan 0.000 0.436 489 L N 0.192 121.387 121.223 -0.047 0.000 2.046 489 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 489 L C 2.724 179.606 176.870 0.021 0.000 1.077 489 L CA 1.450 56.282 54.840 -0.014 0.000 0.747 489 L CB -0.515 41.539 42.059 -0.007 0.000 0.896 489 L HN 0.287 nan 8.230 nan 0.000 0.432 490 K N 0.253 120.669 120.400 0.026 0.000 2.103 490 K HA -0.180 4.139 4.320 -0.001 0.000 0.207 490 K C 1.201 177.810 176.600 0.015 0.000 1.048 490 K CA 1.456 57.762 56.287 0.032 0.000 0.930 490 K CB 0.020 32.537 32.500 0.028 0.000 0.716 490 K HN 0.345 nan 8.250 nan 0.000 0.444 491 N N 1.366 120.065 118.700 -0.002 0.000 2.295 491 N HA 0.022 4.762 4.740 -0.001 0.000 0.221 491 N C -0.805 174.701 175.510 -0.008 0.000 1.129 491 N CA 0.113 53.158 53.050 -0.008 0.000 0.836 491 N CB 0.490 38.964 38.487 -0.022 0.000 1.040 491 N HN 0.229 nan 8.380 nan 0.000 0.494 492 N N -0.202 118.500 118.700 0.002 0.000 2.776 492 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 492 N C -0.616 174.886 175.510 -0.013 0.000 1.111 492 N CA 0.366 53.420 53.050 0.006 0.000 0.711 492 N CB -1.677 36.814 38.487 0.007 0.000 1.065 492 N HN 0.022 nan 8.380 nan 0.000 0.556 493 V N 1.311 121.210 119.914 -0.025 0.000 2.530 493 V HA 0.209 4.329 4.120 -0.001 0.000 0.282 493 V C 0.794 176.879 176.094 -0.015 0.000 1.048 493 V CA -0.585 61.692 62.300 -0.038 0.000 0.997 493 V CB 0.643 32.422 31.823 -0.073 0.000 0.987 493 V HN 0.228 nan 8.190 nan 0.000 0.477 494 F N 5.904 125.756 119.950 -0.164 0.000 2.494 494 F HA 0.346 4.873 4.527 -0.000 0.000 0.369 494 F C 0.157 175.865 175.800 -0.155 0.000 1.098 494 F CA 0.091 57.992 58.000 -0.165 0.000 1.154 494 F CB 0.572 39.413 39.000 -0.265 0.000 1.103 494 F HN 0.255 nan 8.300 nan 0.000 0.549 495 V N 8.044 127.650 119.914 -0.513 0.000 2.347 495 V HA 0.348 4.468 4.120 -0.001 0.000 0.280 495 V C -0.258 175.663 176.094 -0.288 0.000 1.021 495 V CA -0.655 61.464 62.300 -0.303 0.000 0.847 495 V CB 1.104 32.806 31.823 -0.201 0.000 0.990 495 V HN 0.643 nan 8.190 nan 0.000 0.444 496 V N 2.540 122.370 119.914 -0.140 0.000 2.850 496 V HA 1.061 5.181 4.120 -0.001 0.000 0.315 496 V C 0.037 176.142 176.094 0.018 0.000 1.064 496 V CA -0.623 61.684 62.300 0.011 0.000 0.979 496 V CB 1.621 33.528 31.823 0.139 0.000 1.039 496 V HN 1.057 nan 8.190 nan 0.000 0.452 497 A N 2.314 125.184 122.820 0.083 0.000 2.572 497 A HA 0.979 5.299 4.320 -0.001 0.000 0.295 497 A C -0.238 177.394 177.584 0.081 0.000 1.072 497 A CA -0.033 52.021 52.037 0.028 0.000 0.691 497 A CB 1.961 20.915 19.000 -0.077 0.000 1.291 497 A HN 1.798 nan 8.150 nan 0.000 0.404 498 T N -1.602 112.991 114.554 0.065 0.000 2.865 498 T HA 0.880 5.230 4.350 -0.001 0.000 0.294 498 T C 0.664 175.391 174.700 0.045 0.000 1.119 498 T CA 0.307 62.483 62.100 0.126 0.000 1.007 498 T CB 1.028 70.035 68.868 0.232 0.000 1.225 498 T HN 2.719 nan 8.240 nan 0.000 0.515 499 G N -0.346 108.522 108.800 0.113 0.000 2.569 499 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.259 499 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.259 499 G C 1.048 175.954 174.900 0.011 0.000 1.263 499 G CA 0.001 45.163 45.100 0.103 0.000 0.928 499 G HN 1.345 nan 8.290 nan 0.000 0.572 500 C N 0.113 119.427 119.300 0.024 0.000 2.432 500 C HA 0.180 4.640 4.460 -0.001 0.000 0.282 500 C C 3.216 178.048 174.990 -0.263 0.000 1.388 500 C CA 1.706 60.712 59.018 -0.021 0.000 1.777 500 C CB -1.254 26.550 27.740 0.107 0.000 1.882 500 C HN 0.870 nan 8.230 nan 0.000 0.520 501 S N 0.965 116.412 115.700 -0.422 0.000 2.353 501 S HA -0.160 4.310 4.470 -0.001 0.000 0.222 501 S C 2.157 176.496 174.600 -0.435 0.000 1.035 501 S CA 1.704 59.439 58.200 -0.774 0.000 1.025 501 S CB -0.330 62.647 63.200 -0.373 0.000 0.902 501 S HN 0.639 nan 8.310 nan 0.000 0.440 502 A N 1.035 123.653 122.820 -0.337 0.000 1.940 502 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 502 A C 2.113 179.472 177.584 -0.376 0.000 1.176 502 A CA 1.784 53.540 52.037 -0.468 0.000 0.631 502 A CB -0.776 17.654 19.000 -0.951 0.000 0.814 502 A HN 0.735 nan 8.150 nan 0.000 0.446 503 Q N -0.622 119.032 119.800 -0.244 0.000 2.084 503 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 503 Q C 2.478 178.422 176.000 -0.094 0.000 0.978 503 Q CA 1.410 57.150 55.803 -0.104 0.000 0.844 503 Q CB -0.445 28.277 28.738 -0.027 0.000 0.898 503 Q HN 0.692 nan 8.270 nan 0.000 0.426 504 A N 1.544 124.277 122.820 -0.144 0.000 1.883 504 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 504 A C 2.402 179.942 177.584 -0.073 0.000 1.186 504 A CA 1.796 53.784 52.037 -0.081 0.000 0.624 504 A CB -0.950 17.999 19.000 -0.086 0.000 0.822 504 A HN 0.411 nan 8.150 nan 0.000 0.444 505 A N -0.598 122.149 122.820 -0.122 0.000 1.917 505 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 505 A C 2.422 179.972 177.584 -0.058 0.000 1.182 505 A CA 2.236 54.212 52.037 -0.102 0.000 0.633 505 A CB -1.441 17.481 19.000 -0.130 0.000 0.819 505 A HN 0.778 nan 8.150 nan 0.000 0.448 506 G N -0.659 108.112 108.800 -0.049 0.000 2.414 506 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.215 506 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.215 506 G C 1.672 176.577 174.900 0.008 0.000 1.188 506 G CA 0.994 46.095 45.100 0.002 0.000 0.783 506 G HN 0.559 nan 8.290 nan 0.000 0.537 507 K N -0.266 120.135 120.400 0.001 0.000 2.147 507 K HA 0.088 4.408 4.320 -0.001 0.000 0.205 507 K C 1.921 178.529 176.600 0.014 0.000 1.049 507 K CA 0.720 57.012 56.287 0.008 0.000 0.936 507 K CB -0.142 32.363 32.500 0.008 0.000 0.722 507 K HN 0.287 nan 8.250 nan 0.000 0.446 508 L N -1.061 120.168 121.223 0.011 0.000 2.808 508 L HA 0.228 4.567 4.340 -0.001 0.000 0.246 508 L C 0.858 177.753 176.870 0.042 0.000 1.153 508 L CA 0.108 54.963 54.840 0.024 0.000 0.956 508 L CB 0.860 42.930 42.059 0.018 0.000 1.270 508 L HN 0.394 nan 8.230 nan 0.000 0.528 509 G N 0.117 108.941 108.800 0.040 0.000 2.179 509 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 509 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 509 G C 0.393 175.341 174.900 0.080 0.000 0.990 509 G CA -0.191 44.953 45.100 0.073 0.000 0.646 509 G HN 0.156 nan 8.290 nan 0.000 0.517 510 L N 0.489 121.716 121.223 0.006 0.000 2.591 510 L HA 0.443 4.783 4.340 -0.001 0.000 0.228 510 L C 2.256 179.107 176.870 -0.032 0.000 1.133 510 L CA 0.857 55.674 54.840 -0.037 0.000 0.880 510 L CB -0.002 41.958 42.059 -0.166 0.000 1.033 510 L HN 0.384 nan 8.230 nan 0.000 0.450 511 L N -1.292 119.925 121.223 -0.010 0.000 2.667 511 L HA 0.192 4.532 4.340 -0.001 0.000 0.232 511 L C 0.157 177.032 176.870 0.010 0.000 1.138 511 L CA -0.121 54.718 54.840 -0.003 0.000 0.921 511 L CB 0.082 42.167 42.059 0.043 0.000 1.180 511 L HN 0.071 nan 8.230 nan 0.000 0.487 512 D N 1.132 121.546 120.400 0.023 0.000 2.347 512 D HA 0.170 4.809 4.640 -0.001 0.000 0.235 512 D C -1.656 174.659 176.300 0.024 0.000 1.149 512 D CA -2.214 51.803 54.000 0.028 0.000 0.850 512 D CB 1.848 42.672 40.800 0.040 0.000 1.061 512 D HN -0.164 nan 8.370 nan 0.000 0.487 513 P HA -0.152 nan 4.420 nan 0.000 0.219 513 P C 0.764 178.075 177.300 0.020 0.000 1.144 513 P CA 1.081 64.188 63.100 0.013 0.000 0.806 513 P CB 0.198 31.911 31.700 0.021 0.000 0.771 514 A N -1.292 121.539 122.820 0.018 0.000 2.209 514 A HA -0.090 4.230 4.320 -0.001 0.000 0.212 514 A C 1.665 179.248 177.584 -0.001 0.000 1.158 514 A CA 1.193 53.234 52.037 0.008 0.000 0.742 514 A CB -1.259 17.744 19.000 0.005 0.000 0.790 514 A HN 0.248 nan 8.150 nan 0.000 0.472 515 N N -1.272 117.442 118.700 0.024 0.000 2.205 515 N HA 0.142 4.881 4.740 -0.001 0.000 0.201 515 N C 0.999 176.538 175.510 0.049 0.000 1.128 515 N CA 0.006 53.069 53.050 0.021 0.000 0.867 515 N CB 0.573 39.146 38.487 0.143 0.000 0.996 515 N HN 0.153 nan 8.380 nan 0.000 0.503 516 V N 1.207 121.149 119.914 0.047 0.000 2.407 516 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 516 V C 2.087 178.201 176.094 0.033 0.000 1.055 516 V CA 1.584 63.919 62.300 0.060 0.000 1.049 516 V CB -0.225 31.630 31.823 0.052 0.000 0.662 516 V HN 0.366 nan 8.190 nan 0.000 0.455 517 E N -0.190 120.004 120.200 -0.009 0.000 2.106 517 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 517 E C 2.428 178.978 176.600 -0.084 0.000 0.984 517 E CA 1.706 58.088 56.400 -0.030 0.000 0.806 517 E CB -0.467 29.212 29.700 -0.035 0.000 0.750 517 E HN 0.681 nan 8.360 nan 0.000 0.458 518 T N -1.491 112.953 114.554 -0.184 0.000 2.951 518 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 518 T C 1.489 175.940 174.700 -0.414 0.000 1.073 518 T CA 0.978 62.854 62.100 -0.373 0.000 1.134 518 T CB -0.053 68.480 68.868 -0.558 0.000 0.884 518 T HN 0.215 nan 8.240 nan 0.000 0.479 519 Y N -0.267 120.033 120.300 -0.001 0.000 2.638 519 Y HA 0.392 4.941 4.550 -0.001 0.000 0.275 519 Y C 1.501 177.400 175.900 -0.001 0.000 1.122 519 Y CA -0.969 57.129 58.100 -0.004 0.000 1.266 519 Y CB 0.533 38.986 38.460 -0.011 0.000 1.317 519 Y HN 0.183 nan 8.280 nan 0.000 0.501 520 C N 2.030 121.417 119.300 0.144 0.000 2.527 520 C HA 0.551 5.011 4.460 -0.001 0.000 0.396 520 C C 1.309 176.342 174.990 0.071 0.000 1.289 520 C CA -1.073 58.006 59.018 0.101 0.000 2.047 520 C CB -0.287 27.512 27.740 0.099 0.000 2.568 520 C HN 0.523 nan 8.230 nan 0.000 0.573 521 G N 2.101 110.937 108.800 0.060 0.000 2.667 521 G HA2 0.159 4.118 3.960 -0.001 0.000 0.250 521 G HA3 0.159 4.118 3.960 -0.001 0.000 0.250 521 G C 0.503 175.435 174.900 0.054 0.000 1.212 521 G CA -0.137 44.991 45.100 0.046 0.000 0.874 521 G HN 0.790 nan 8.290 nan 0.000 0.561 522 D N 0.505 120.932 120.400 0.045 0.000 2.178 522 D HA -0.097 4.543 4.640 -0.001 0.000 0.201 522 D C 2.502 178.842 176.300 0.068 0.000 0.980 522 D CA 1.490 55.520 54.000 0.050 0.000 0.842 522 D CB -0.420 40.403 40.800 0.038 0.000 0.948 522 D HN 0.450 nan 8.370 nan 0.000 0.472 523 G N 0.915 109.754 108.800 0.064 0.000 2.414 523 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.215 523 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.215 523 G C 1.576 176.553 174.900 0.127 0.000 1.188 523 G CA 0.503 45.650 45.100 0.078 0.000 0.783 523 G HN 0.234 nan 8.290 nan 0.000 0.537 524 L N 0.942 122.234 121.223 0.115 0.000 2.017 524 L HA 0.093 4.432 4.340 -0.001 0.000 0.208 524 L C 2.659 179.661 176.870 0.220 0.000 1.073 524 L CA 2.529 57.476 54.840 0.179 0.000 0.745 524 L CB -0.721 41.413 42.059 0.125 0.000 0.894 524 L HN 0.271 nan 8.230 nan 0.000 0.432 525 K N -0.957 119.529 120.400 0.144 0.000 2.074 525 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 525 K C 1.866 178.538 176.600 0.121 0.000 1.048 525 K CA 1.649 58.008 56.287 0.120 0.000 0.926 525 K CB -0.579 31.969 32.500 0.079 0.000 0.713 525 K HN 0.531 nan 8.250 nan 0.000 0.444 526 G N -0.142 108.733 108.800 0.126 0.000 2.453 526 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.215 526 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.215 526 G C 1.250 176.229 174.900 0.130 0.000 1.147 526 G CA 0.193 45.357 45.100 0.106 0.000 0.802 526 G HN 0.375 nan 8.290 nan 0.000 0.535 527 F N 1.410 121.393 119.950 0.054 0.000 2.095 527 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 527 F C 2.331 178.178 175.800 0.079 0.000 1.104 527 F CA 1.269 59.302 58.000 0.055 0.000 1.232 527 F CB -0.111 38.925 39.000 0.060 0.000 0.987 527 F HN 0.030 nan 8.300 nan 0.000 0.475 528 L N -0.008 121.308 121.223 0.155 0.000 2.093 528 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 528 L C 2.461 179.337 176.870 0.010 0.000 1.085 528 L CA 1.269 56.164 54.840 0.092 0.000 0.755 528 L CB -0.679 41.508 42.059 0.213 0.000 0.904 528 L HN 0.090 nan 8.230 nan 0.000 0.435 529 K N -0.060 120.353 120.400 0.021 0.000 2.025 529 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 529 K C 2.236 178.818 176.600 -0.031 0.000 1.049 529 K CA 1.159 57.451 56.287 0.008 0.000 0.933 529 K CB -0.190 32.324 32.500 0.023 0.000 0.714 529 K HN 0.161 nan 8.250 nan 0.000 0.438 530 R N 1.273 121.735 120.500 -0.064 0.000 2.094 530 R HA -0.131 4.209 4.340 -0.001 0.000 0.239 530 R C 2.415 178.632 176.300 -0.137 0.000 1.137 530 R CA 1.319 57.362 56.100 -0.095 0.000 0.943 530 R CB -0.345 29.887 30.300 -0.113 0.000 0.850 530 R HN 0.150 nan 8.270 nan 0.000 0.433 531 L N -0.698 120.375 121.223 -0.250 0.000 1.989 531 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 531 L C 2.487 179.319 176.870 -0.063 0.000 1.071 531 L CA 1.782 56.492 54.840 -0.217 0.000 0.749 531 L CB -0.813 41.053 42.059 -0.320 0.000 0.890 531 L HN 0.514 nan 8.230 nan 0.000 0.431 532 G N -1.038 107.750 108.800 -0.021 0.000 2.402 532 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 532 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 532 G C 1.397 176.315 174.900 0.029 0.000 1.162 532 G CA 0.527 45.650 45.100 0.039 0.000 0.777 532 G HN 0.402 nan 8.290 nan 0.000 0.539 533 E N 0.049 120.254 120.200 0.009 0.000 2.047 533 E HA -0.033 4.316 4.350 -0.001 0.000 0.191 533 E C 2.775 179.379 176.600 0.008 0.000 0.987 533 E CA 0.631 57.037 56.400 0.010 0.000 0.799 533 E CB -0.327 29.375 29.700 0.003 0.000 0.752 533 E HN 0.375 nan 8.360 nan 0.000 0.449 534 G N 0.810 109.607 108.800 -0.005 0.000 2.448 534 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 534 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 534 G C 1.446 176.353 174.900 0.012 0.000 1.127 534 G CA 0.766 45.864 45.100 -0.004 0.000 0.766 534 G HN 0.323 nan 8.290 nan 0.000 0.552 535 A N 0.042 122.876 122.820 0.025 0.000 2.275 535 A HA 0.257 4.577 4.320 -0.001 0.000 0.212 535 A C 1.096 178.711 177.584 0.051 0.000 1.201 535 A CA 0.236 52.301 52.037 0.048 0.000 0.843 535 A CB -0.178 18.869 19.000 0.077 0.000 0.873 535 A HN 0.271 nan 8.150 nan 0.000 0.492 536 N N -0.328 118.396 118.700 0.039 0.000 2.714 536 N HA -0.147 4.593 4.740 -0.001 0.000 0.253 536 N C -0.683 174.855 175.510 0.047 0.000 1.024 536 N CA 0.861 53.933 53.050 0.037 0.000 0.726 536 N CB -1.126 37.378 38.487 0.029 0.000 0.908 536 N HN 0.590 nan 8.380 nan 0.000 0.542 537 I N 1.048 121.654 120.570 0.059 0.000 2.281 537 I HA 0.028 4.198 4.170 -0.001 0.000 0.293 537 I C 1.649 177.798 176.117 0.055 0.000 1.085 537 I CA -0.349 60.994 61.300 0.072 0.000 1.257 537 I CB 0.823 38.892 38.000 0.114 0.000 1.430 537 I HN 0.071 nan 8.210 nan 0.000 0.489 538 E N 4.719 124.944 120.200 0.042 0.000 2.035 538 E HA -0.260 4.090 4.350 -0.001 0.000 0.204 538 E C 1.970 178.589 176.600 0.033 0.000 1.025 538 E CA 2.095 58.514 56.400 0.031 0.000 0.835 538 E CB -0.054 29.660 29.700 0.023 0.000 0.764 538 E HN 0.814 nan 8.360 nan 0.000 0.457 539 I N -2.871 117.720 120.570 0.036 0.000 3.291 539 I HA 0.196 4.366 4.170 -0.001 0.000 0.279 539 I C 1.009 177.150 176.117 0.040 0.000 1.294 539 I CA 0.523 61.842 61.300 0.033 0.000 1.428 539 I CB -0.497 37.520 38.000 0.028 0.000 1.070 539 I HN 0.154 nan 8.210 nan 0.000 0.478 540 G N 1.551 110.383 108.800 0.054 0.000 2.757 540 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.638 540 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.638 540 G C -0.826 174.124 174.900 0.083 0.000 1.344 540 G CA -0.436 44.701 45.100 0.062 0.000 0.855 540 G HN 0.303 nan 8.290 nan 0.000 0.537 541 L N 2.050 123.319 121.223 0.076 0.000 2.343 541 L HA 0.525 4.864 4.340 -0.001 0.000 0.275 541 L C -1.390 175.431 176.870 -0.081 0.000 1.056 541 L CA -1.918 52.948 54.840 0.043 0.000 0.804 541 L CB 1.803 43.935 42.059 0.121 0.000 1.203 541 L HN 0.517 nan 8.230 nan 0.000 0.440 542 P HA 0.200 nan 4.420 nan 0.000 0.276 542 P C -2.412 174.714 177.300 -0.289 0.000 1.252 542 P CA -1.603 61.338 63.100 -0.266 0.000 0.802 542 P CB 0.330 31.842 31.700 -0.312 0.000 1.035 543 P HA -0.067 nan 4.420 nan 0.000 0.216 543 P C 0.205 177.440 177.300 -0.108 0.000 1.153 543 P CA 1.262 64.332 63.100 -0.050 0.000 0.848 543 P CB 0.105 31.819 31.700 0.022 0.000 0.787 544 V N 0.035 119.845 119.914 -0.173 0.000 2.495 544 V HA 0.294 4.413 4.120 -0.001 0.000 0.298 544 V C -0.482 175.499 176.094 -0.189 0.000 1.031 544 V CA -0.662 61.563 62.300 -0.125 0.000 0.871 544 V CB 1.321 33.081 31.823 -0.106 0.000 0.988 544 V HN -0.205 nan 8.190 nan 0.000 0.432 545 F N 3.583 123.387 119.950 -0.243 0.000 2.350 545 F HA 0.353 4.880 4.527 -0.000 0.000 0.365 545 F C 0.619 176.532 175.800 0.188 0.000 1.122 545 F CA -0.656 57.257 58.000 -0.146 0.000 1.139 545 F CB 0.237 38.961 39.000 -0.460 0.000 1.220 545 F HN 0.500 nan 8.300 nan 0.000 0.499 546 H N 5.315 124.604 119.070 0.365 0.000 3.160 546 H HA 0.148 4.704 4.556 -0.001 0.000 0.257 546 H C 0.629 176.183 175.328 0.377 0.000 1.140 546 H CA 0.099 56.320 56.048 0.288 0.000 1.492 546 H CB 0.568 30.449 29.762 0.200 0.000 1.529 546 H HN 0.695 nan 8.280 nan 0.000 0.490 547 M N 3.361 123.294 119.600 0.556 0.000 2.561 547 M HA 0.170 4.650 4.480 -0.001 0.000 0.238 547 M C 0.989 177.486 176.300 0.329 0.000 1.131 547 M CA 0.659 56.215 55.300 0.427 0.000 1.046 547 M CB 0.529 33.355 32.600 0.378 0.000 1.532 547 M HN 0.789 nan 8.290 nan 0.000 0.497 548 G N 0.106 109.149 108.800 0.406 0.000 2.270 548 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.268 548 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.268 548 G C -0.598 174.502 174.900 0.333 0.000 1.312 548 G CA -0.407 44.832 45.100 0.232 0.000 1.050 548 G HN 0.354 nan 8.290 nan 0.000 0.474 549 S N -1.070 114.766 115.700 0.225 0.000 2.606 549 S HA 0.302 4.772 4.470 -0.001 0.000 0.257 549 S C 1.721 176.458 174.600 0.227 0.000 1.327 549 S CA 0.571 58.905 58.200 0.222 0.000 0.984 549 S CB 0.779 64.098 63.200 0.198 0.000 0.941 549 S HN 1.438 nan 8.310 nan 0.000 0.576 550 C N 0.470 119.922 119.300 0.252 0.000 2.413 550 C HA -0.087 4.372 4.460 -0.001 0.000 0.277 550 C C 2.881 177.972 174.990 0.169 0.000 1.265 550 C CA 0.731 59.901 59.018 0.252 0.000 1.752 550 C CB -1.944 25.995 27.740 0.332 0.000 1.998 550 C HN 0.848 nan 8.230 nan 0.000 0.489 551 V N 0.120 120.092 119.914 0.098 0.000 2.594 551 V HA -0.161 3.959 4.120 -0.001 0.000 0.253 551 V C 1.500 177.578 176.094 -0.027 0.000 1.069 551 V CA 2.449 64.697 62.300 -0.086 0.000 1.082 551 V CB -0.891 30.782 31.823 -0.249 0.000 0.680 551 V HN 0.351 nan 8.190 nan 0.000 0.469 552 D N 0.938 121.379 120.400 0.068 0.000 2.392 552 D HA -0.058 4.582 4.640 -0.001 0.000 0.228 552 D C 1.847 178.263 176.300 0.193 0.000 1.003 552 D CA 0.512 54.572 54.000 0.101 0.000 0.917 552 D CB -0.561 40.324 40.800 0.142 0.000 0.890 552 D HN 0.496 nan 8.370 nan 0.000 0.532 553 N N 0.394 119.247 118.700 0.254 0.000 2.184 553 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 553 N C 1.784 177.514 175.510 0.366 0.000 1.011 553 N CA 1.226 54.528 53.050 0.420 0.000 0.867 553 N CB -0.229 38.556 38.487 0.497 0.000 0.993 553 N HN 0.274 nan 8.380 nan 0.000 0.433 554 S N 0.963 116.736 115.700 0.122 0.000 2.419 554 S HA -0.091 4.378 4.470 -0.001 0.000 0.235 554 S C 1.840 176.436 174.600 -0.006 0.000 1.019 554 S CA 0.642 58.814 58.200 -0.047 0.000 0.982 554 S CB -0.186 62.752 63.200 -0.436 0.000 0.789 554 S HN 0.319 nan 8.310 nan 0.000 0.490 555 R N 1.389 121.921 120.500 0.053 0.000 2.075 555 R HA 0.143 4.483 4.340 -0.001 0.000 0.232 555 R C 2.812 179.262 176.300 0.249 0.000 1.126 555 R CA 1.185 57.359 56.100 0.123 0.000 0.963 555 R CB -0.802 29.593 30.300 0.158 0.000 0.858 555 R HN 0.567 nan 8.270 nan 0.000 0.435 556 A N 0.950 123.995 122.820 0.375 0.000 1.933 556 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 556 A C 2.367 180.282 177.584 0.551 0.000 1.175 556 A CA 1.338 53.707 52.037 0.554 0.000 0.628 556 A CB -0.520 18.936 19.000 0.759 0.000 0.814 556 A HN 0.107 nan 8.150 nan 0.000 0.444 557 V N 0.748 120.928 119.914 0.444 0.000 2.332 557 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 557 V C 2.144 178.316 176.094 0.131 0.000 1.055 557 V CA 2.294 64.715 62.300 0.203 0.000 1.038 557 V CB -0.806 31.026 31.823 0.016 0.000 0.651 557 V HN 0.516 nan 8.190 nan 0.000 0.450 558 D N -0.130 120.379 120.400 0.183 0.000 2.149 558 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 558 D C 1.988 178.353 176.300 0.108 0.000 0.990 558 D CA 1.251 55.343 54.000 0.153 0.000 0.839 558 D CB -0.223 40.680 40.800 0.173 0.000 0.948 558 D HN 0.392 nan 8.370 nan 0.000 0.460 559 L N 0.768 122.079 121.223 0.147 0.000 2.027 559 L HA -0.100 4.240 4.340 -0.001 0.000 0.206 559 L C 2.150 179.060 176.870 0.066 0.000 1.074 559 L CA 1.288 56.215 54.840 0.145 0.000 0.745 559 L CB -0.811 41.403 42.059 0.258 0.000 0.898 559 L HN -0.002 nan 8.230 nan 0.000 0.433 560 L N -0.701 120.482 121.223 -0.065 0.000 2.012 560 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 560 L C 2.319 179.101 176.870 -0.147 0.000 1.073 560 L CA 2.065 56.713 54.840 -0.321 0.000 0.748 560 L CB -0.621 41.034 42.059 -0.674 0.000 0.891 560 L HN 0.289 nan 8.230 nan 0.000 0.431 561 M N -0.543 119.007 119.600 -0.083 0.000 2.159 561 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 561 M C 2.407 178.688 176.300 -0.032 0.000 1.063 561 M CA 1.647 56.911 55.300 -0.059 0.000 1.110 561 M CB -1.688 30.889 32.600 -0.039 0.000 1.374 561 M HN 0.495 nan 8.290 nan 0.000 0.411 562 A N 0.211 123.028 122.820 -0.006 0.000 1.898 562 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 562 A C 2.257 179.838 177.584 -0.006 0.000 1.181 562 A CA 1.430 53.469 52.037 0.003 0.000 0.620 562 A CB -0.519 18.495 19.000 0.025 0.000 0.819 562 A HN 0.450 nan 8.150 nan 0.000 0.442 563 M N -0.330 119.266 119.600 -0.005 0.000 2.065 563 M HA -0.187 4.292 4.480 -0.001 0.000 0.259 563 M C 2.574 178.865 176.300 -0.015 0.000 1.069 563 M CA 1.644 56.940 55.300 -0.006 0.000 1.110 563 M CB -0.542 32.067 32.600 0.016 0.000 1.328 563 M HN 0.466 nan 8.290 nan 0.000 0.405 564 A N 0.682 123.483 122.820 -0.032 0.000 1.892 564 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 564 A C 1.854 179.422 177.584 -0.028 0.000 1.188 564 A CA 2.509 54.524 52.037 -0.035 0.000 0.631 564 A CB -1.221 17.742 19.000 -0.062 0.000 0.822 564 A HN 0.590 nan 8.150 nan 0.000 0.447 565 N N -0.185 118.498 118.700 -0.029 0.000 2.149 565 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 565 N C 1.437 176.937 175.510 -0.017 0.000 1.019 565 N CA 2.025 55.060 53.050 -0.025 0.000 0.857 565 N CB -0.309 38.164 38.487 -0.023 0.000 0.997 565 N HN 0.545 nan 8.380 nan 0.000 0.426 566 D N -0.612 119.780 120.400 -0.013 0.000 2.162 566 D HA -0.004 4.635 4.640 -0.001 0.000 0.203 566 D C 1.849 178.144 176.300 -0.008 0.000 0.967 566 D CA 0.671 54.666 54.000 -0.009 0.000 0.840 566 D CB -0.090 40.705 40.800 -0.008 0.000 0.972 566 D HN 0.305 nan 8.370 nan 0.000 0.482 567 L N -0.398 120.820 121.223 -0.008 0.000 2.362 567 L HA 0.112 4.452 4.340 -0.001 0.000 0.219 567 L C 1.595 178.463 176.870 -0.003 0.000 1.134 567 L CA 0.743 55.580 54.840 -0.004 0.000 0.807 567 L CB -0.472 41.586 42.059 -0.001 0.000 0.927 567 L HN 0.348 nan 8.230 nan 0.000 0.447 568 G N 0.681 109.477 108.800 -0.008 0.000 2.198 568 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.257 568 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.257 568 G C 0.039 174.936 174.900 -0.005 0.000 1.042 568 G CA 0.276 45.371 45.100 -0.009 0.000 0.791 568 G HN 0.346 nan 8.290 nan 0.000 0.502 569 V N -3.614 116.297 119.914 -0.005 0.000 3.040 569 V HA 0.857 4.977 4.120 -0.001 0.000 0.312 569 V C 0.143 176.230 176.094 -0.012 0.000 1.115 569 V CA -1.127 61.176 62.300 0.005 0.000 0.998 569 V CB 2.125 33.962 31.823 0.023 0.000 1.042 569 V HN 0.179 nan 8.190 nan 0.000 0.433 570 D N 1.782 122.181 120.400 -0.002 0.000 2.368 570 D HA 0.194 4.834 4.640 -0.001 0.000 0.240 570 D C 1.641 177.902 176.300 -0.066 0.000 1.169 570 D CA 0.813 54.790 54.000 -0.038 0.000 0.906 570 D CB 1.960 42.758 40.800 -0.004 0.000 1.187 570 D HN 1.015 nan 8.370 nan 0.000 0.435 571 T N -0.465 114.022 114.554 -0.113 0.000 2.803 571 T HA -0.089 4.261 4.350 -0.001 0.000 0.269 571 T C -1.108 173.521 174.700 -0.119 0.000 1.052 571 T CA 0.700 62.730 62.100 -0.117 0.000 1.136 571 T CB -1.057 67.730 68.868 -0.135 0.000 0.864 571 T HN 0.334 nan 8.240 nan 0.000 0.467 572 P HA 0.037 nan 4.420 nan 0.000 0.228 572 P C 0.988 178.255 177.300 -0.054 0.000 1.151 572 P CA 0.970 63.920 63.100 -0.250 0.000 0.770 572 P CB -0.119 31.105 31.700 -0.793 0.000 0.786 573 K N -1.312 119.086 120.400 -0.003 0.000 2.358 573 K HA 0.151 4.471 4.320 -0.001 0.000 0.197 573 K C -0.012 176.621 176.600 0.056 0.000 1.025 573 K CA 0.017 56.344 56.287 0.066 0.000 1.104 573 K CB 0.565 33.117 32.500 0.088 0.000 0.855 573 K HN -0.012 nan 8.250 nan 0.000 0.531 574 V N 3.479 123.417 119.914 0.040 0.000 2.461 574 V HA 0.137 4.256 4.120 -0.001 0.000 0.275 574 V C -2.390 173.768 176.094 0.107 0.000 1.047 574 V CA -1.986 60.349 62.300 0.058 0.000 0.955 574 V CB 0.944 32.785 31.823 0.031 0.000 0.988 574 V HN -0.003 nan 8.190 nan 0.000 0.471 575 P HA 0.275 nan 4.420 nan 0.000 0.252 575 P C -0.933 176.448 177.300 0.134 0.000 1.727 575 P CA 0.351 63.514 63.100 0.106 0.000 1.134 575 P CB -0.437 31.302 31.700 0.065 0.000 1.876 576 F N 3.019 122.944 119.950 -0.042 0.000 2.573 576 F HA 0.513 5.039 4.527 -0.001 0.000 0.316 576 F C -1.460 174.252 175.800 -0.147 0.000 1.148 576 F CA -0.943 57.006 58.000 -0.086 0.000 0.940 576 F CB 1.556 40.515 39.000 -0.068 0.000 1.214 576 F HN -0.184 nan 8.300 nan 0.000 0.448 577 V N 4.828 124.581 119.914 -0.268 0.000 2.735 577 V HA 0.859 4.978 4.120 -0.001 0.000 0.310 577 V C -0.470 175.328 176.094 -0.493 0.000 1.061 577 V CA -0.681 61.460 62.300 -0.264 0.000 0.913 577 V CB 1.768 33.465 31.823 -0.211 0.000 1.005 577 V HN 0.933 nan 8.190 nan 0.000 0.428 578 A N 2.510 125.034 122.820 -0.493 0.000 2.324 578 A HA 0.869 5.189 4.320 -0.001 0.000 0.330 578 A C -0.268 177.119 177.584 -0.330 0.000 1.165 578 A CA -0.465 51.184 52.037 -0.648 0.000 0.813 578 A CB 1.625 19.852 19.000 -1.289 0.000 1.197 578 A HN 0.817 nan 8.150 nan 0.000 0.484 579 S N 0.488 116.068 115.700 -0.199 0.000 2.557 579 S HA 0.667 5.137 4.470 -0.001 0.000 0.291 579 S C -0.640 173.969 174.600 0.014 0.000 1.116 579 S CA 0.152 58.355 58.200 0.004 0.000 0.992 579 S CB 1.293 64.550 63.200 0.094 0.000 1.028 579 S HN 1.834 nan 8.310 nan 0.000 0.484 580 A N 6.256 129.066 122.820 -0.016 0.000 2.802 580 A HA 0.616 4.935 4.320 -0.001 0.000 0.344 580 A C -2.369 175.173 177.584 -0.071 0.000 1.215 580 A CA -1.432 50.612 52.037 0.012 0.000 0.821 580 A CB 0.503 19.517 19.000 0.024 0.000 1.099 580 A HN 0.622 nan 8.150 nan 0.000 0.479 581 P HA -0.073 nan 4.420 nan 0.000 0.223 581 P C 0.250 177.454 177.300 -0.161 0.000 1.151 581 P CA 1.309 64.372 63.100 -0.061 0.000 0.787 581 P CB 0.302 31.959 31.700 -0.072 0.000 0.788 582 E N -1.045 119.034 120.200 -0.201 0.000 3.858 582 E HA 0.399 4.748 4.350 -0.001 0.000 0.208 582 E C -0.403 176.179 176.600 -0.029 0.000 1.041 582 E CA -0.532 55.785 56.400 -0.138 0.000 1.368 582 E CB 0.620 30.178 29.700 -0.235 0.000 1.176 582 E HN 0.020 nan 8.360 nan 0.000 0.448 583 A N 1.219 124.024 122.820 -0.024 0.000 2.511 583 A HA 0.254 4.573 4.320 -0.001 0.000 0.242 583 A C 0.638 178.213 177.584 -0.016 0.000 1.069 583 A CA 0.384 52.417 52.037 -0.006 0.000 0.763 583 A CB 0.450 19.446 19.000 -0.007 0.000 1.001 583 A HN 0.565 nan 8.150 nan 0.000 0.498 584 M N 2.154 121.732 119.600 -0.037 0.000 2.102 584 M HA 0.107 4.587 4.480 -0.001 0.000 0.199 584 M C 0.892 177.147 176.300 -0.074 0.000 1.558 584 M CA 0.716 55.984 55.300 -0.053 0.000 0.982 584 M CB 0.136 32.682 32.600 -0.090 0.000 1.521 584 M HN 0.829 nan 8.290 nan 0.000 0.571 585 S N 0.245 115.877 115.700 -0.113 0.000 2.593 585 S HA 0.373 4.843 4.470 -0.001 0.000 0.269 585 S C 1.181 175.743 174.600 -0.062 0.000 1.334 585 S CA -0.124 58.008 58.200 -0.113 0.000 1.015 585 S CB 0.841 63.950 63.200 -0.152 0.000 0.912 585 S HN 0.505 nan 8.310 nan 0.000 0.541 586 G N 1.063 109.829 108.800 -0.056 0.000 2.475 586 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.220 586 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.220 586 G C 1.298 176.181 174.900 -0.027 0.000 1.125 586 G CA 0.765 45.845 45.100 -0.033 0.000 0.755 586 G HN 0.777 nan 8.290 nan 0.000 0.565 587 K N 0.419 120.776 120.400 -0.073 0.000 2.063 587 K HA -0.043 4.276 4.320 -0.001 0.000 0.208 587 K C 2.952 179.606 176.600 0.090 0.000 1.048 587 K CA 1.136 57.393 56.287 -0.050 0.000 0.928 587 K CB -0.229 32.146 32.500 -0.209 0.000 0.713 587 K HN 0.294 nan 8.250 nan 0.000 0.442 588 A N 1.293 124.137 122.820 0.040 0.000 1.930 588 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 588 A C 2.338 179.938 177.584 0.027 0.000 1.175 588 A CA 1.705 53.766 52.037 0.040 0.000 0.627 588 A CB -0.619 18.396 19.000 0.026 0.000 0.815 588 A HN 0.341 nan 8.150 nan 0.000 0.443 589 A N 0.116 122.948 122.820 0.020 0.000 1.883 589 A HA 0.097 4.417 4.320 -0.001 0.000 0.217 589 A C 2.539 180.156 177.584 0.056 0.000 1.186 589 A CA 2.320 54.376 52.037 0.031 0.000 0.624 589 A CB -1.162 17.842 19.000 0.006 0.000 0.822 589 A HN 1.107 nan 8.150 nan 0.000 0.444 590 A N -0.231 122.621 122.820 0.053 0.000 1.908 590 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 590 A C 2.154 179.668 177.584 -0.116 0.000 1.181 590 A CA 1.696 53.777 52.037 0.073 0.000 0.627 590 A CB -0.639 18.464 19.000 0.172 0.000 0.818 590 A HN 0.518 nan 8.150 nan 0.000 0.445 591 I N -0.524 119.888 120.570 -0.263 0.000 2.252 591 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 591 I C 2.707 178.335 176.117 -0.814 0.000 1.102 591 I CA 1.084 61.806 61.300 -0.963 0.000 1.385 591 I CB -0.581 37.120 38.000 -0.498 0.000 1.064 591 I HN 0.402 nan 8.210 nan 0.000 0.414 592 G N 0.079 108.782 108.800 -0.160 0.000 2.442 592 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 592 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 592 G C 1.646 176.580 174.900 0.056 0.000 1.141 592 G CA 1.435 46.614 45.100 0.132 0.000 0.763 592 G HN 0.291 nan 8.290 nan 0.000 0.554 593 T N 0.875 115.515 114.554 0.143 0.000 2.746 593 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 593 T C 2.045 176.728 174.700 -0.029 0.000 1.039 593 T CA 1.373 63.543 62.100 0.117 0.000 1.142 593 T CB -0.350 68.627 68.868 0.181 0.000 0.866 593 T HN 0.800 nan 8.240 nan 0.000 0.444 594 W N -0.483 120.749 121.300 -0.113 0.000 2.519 594 W HA 0.018 4.678 4.660 -0.001 0.000 0.266 594 W C 1.618 177.986 176.519 -0.251 0.000 1.253 594 W CA -0.323 56.873 57.345 -0.250 0.000 1.274 594 W CB -1.016 28.270 29.460 -0.290 0.000 1.114 594 W HN 0.283 nan 8.180 nan 0.000 0.596 595 W N 1.541 122.792 121.300 -0.082 0.000 2.358 595 W HA -0.184 4.475 4.660 -0.001 0.000 0.303 595 W C 2.669 179.088 176.519 -0.166 0.000 1.208 595 W CA 1.375 58.671 57.345 -0.081 0.000 1.274 595 W CB -0.795 28.518 29.460 -0.245 0.000 1.138 595 W HN -0.342 nan 8.180 nan 0.000 0.515 596 V N -0.232 119.620 119.914 -0.104 0.000 2.332 596 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 596 V C 2.108 178.124 176.094 -0.129 0.000 1.055 596 V CA 2.243 64.382 62.300 -0.268 0.000 1.038 596 V CB -1.156 30.301 31.823 -0.611 0.000 0.651 596 V HN 0.100 nan 8.190 nan 0.000 0.450 597 S N -0.154 115.450 115.700 -0.160 0.000 2.382 597 S HA -0.045 4.425 4.470 -0.001 0.000 0.228 597 S C 1.671 176.359 174.600 0.146 0.000 1.027 597 S CA 1.244 59.317 58.200 -0.212 0.000 0.991 597 S CB -0.300 62.704 63.200 -0.327 0.000 0.823 597 S HN 0.484 nan 8.310 nan 0.000 0.469 598 L N 0.825 122.129 121.223 0.135 0.000 2.650 598 L HA 0.184 4.524 4.340 -0.001 0.000 0.235 598 L C 1.478 178.368 176.870 0.034 0.000 1.149 598 L CA 0.363 55.273 54.840 0.116 0.000 0.887 598 L CB -0.379 41.697 42.059 0.029 0.000 1.021 598 L HN 0.517 nan 8.230 nan 0.000 0.441 599 G N -0.412 108.402 108.800 0.022 0.000 2.134 599 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.209 599 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.209 599 G C -0.079 174.787 174.900 -0.056 0.000 0.993 599 G CA -0.222 44.838 45.100 -0.067 0.000 0.669 599 G HN 0.070 nan 8.290 nan 0.000 0.519 600 V N 1.166 121.072 119.914 -0.013 0.000 2.547 600 V HA 0.564 4.684 4.120 -0.001 0.000 0.299 600 V C -1.937 174.006 176.094 -0.252 0.000 1.040 600 V CA -1.913 60.360 62.300 -0.045 0.000 0.913 600 V CB 2.096 33.970 31.823 0.085 0.000 0.992 600 V HN 0.076 nan 8.190 nan 0.000 0.449 601 P HA 0.218 nan 4.420 nan 0.000 0.271 601 P C -0.665 176.316 177.300 -0.531 0.000 1.220 601 P CA 0.140 62.741 63.100 -0.831 0.000 0.768 601 P CB 0.341 31.704 31.700 -0.561 0.000 0.848 602 T N 2.797 117.018 114.554 -0.556 0.000 2.934 602 T HA 0.160 4.510 4.350 -0.001 0.000 0.328 602 T C -0.537 174.075 174.700 -0.148 0.000 1.068 602 T CA -0.418 61.481 62.100 -0.334 0.000 1.018 602 T CB -0.089 68.545 68.868 -0.390 0.000 1.009 602 T HN 0.440 nan 8.240 nan 0.000 0.471 603 H N 3.347 122.323 119.070 -0.155 0.000 2.683 603 H HA 0.466 5.022 4.556 -0.001 0.000 0.339 603 H C -1.084 174.277 175.328 0.054 0.000 1.081 603 H CA -0.102 55.916 56.048 -0.050 0.000 1.432 603 H CB 0.679 30.395 29.762 -0.077 0.000 1.462 603 H HN 0.282 nan 8.280 nan 0.000 0.557 604 V N 4.367 124.016 119.914 -0.443 0.000 2.588 604 V HA 0.225 4.345 4.120 -0.001 0.000 0.304 604 V C 1.081 176.876 176.094 -0.498 0.000 1.042 604 V CA -0.196 61.880 62.300 -0.374 0.000 0.877 604 V CB 1.713 33.593 31.823 0.094 0.000 0.996 604 V HN 0.994 nan 8.190 nan 0.000 0.425 605 G N 2.478 111.018 108.800 -0.432 0.000 3.233 605 G HA2 0.330 4.290 3.960 -0.001 0.000 0.227 605 G HA3 0.330 4.290 3.960 -0.001 0.000 0.227 605 G C 0.453 175.352 174.900 -0.002 0.000 1.175 605 G CA 0.662 45.709 45.100 -0.089 0.000 0.781 605 G HN 0.763 nan 8.290 nan 0.000 0.542 606 T N -3.043 111.498 114.554 -0.021 0.000 2.903 606 T HA 0.627 4.977 4.350 -0.001 0.000 0.299 606 T C -0.719 173.934 174.700 -0.078 0.000 1.093 606 T CA -0.950 61.150 62.100 0.001 0.000 1.002 606 T CB 2.396 71.266 68.868 0.004 0.000 1.127 606 T HN -0.100 nan 8.240 nan 0.000 0.488 607 M N 3.199 122.722 119.600 -0.129 0.000 2.108 607 M HA 0.501 4.981 4.480 -0.001 0.000 0.354 607 M C -2.524 173.493 176.300 -0.471 0.000 1.229 607 M CA -2.205 52.843 55.300 -0.421 0.000 1.081 607 M CB 0.485 32.857 32.600 -0.379 0.000 1.606 607 M HN 0.438 nan 8.290 nan 0.000 0.467 608 P HA 0.309 nan 4.420 nan 0.000 0.274 608 P C -2.686 174.351 177.300 -0.439 0.000 1.256 608 P CA -1.149 61.702 63.100 -0.414 0.000 0.795 608 P CB -0.520 30.947 31.700 -0.389 0.000 1.038 609 P HA 0.028 nan 4.420 nan 0.000 0.244 609 P C 0.335 177.535 177.300 -0.167 0.000 1.769 609 P CA 0.063 63.014 63.100 -0.248 0.000 1.102 609 P CB -0.304 31.319 31.700 -0.129 0.000 1.937 610 V N -0.755 119.046 119.914 -0.188 0.000 3.426 610 V HA 0.213 4.332 4.120 -0.001 0.000 0.271 610 V C 1.606 177.744 176.094 0.074 0.000 1.530 610 V CA 0.278 62.552 62.300 -0.044 0.000 1.021 610 V CB -0.419 31.372 31.823 -0.052 0.000 0.824 610 V HN 0.041 nan 8.190 nan 0.000 0.432 611 E N 2.085 122.284 120.200 -0.003 0.000 2.347 611 E HA 0.035 4.385 4.350 -0.001 0.000 0.196 611 E C 2.072 178.666 176.600 -0.010 0.000 1.008 611 E CA 1.020 57.413 56.400 -0.012 0.000 0.852 611 E CB -0.167 29.465 29.700 -0.112 0.000 0.783 611 E HN 0.739 nan 8.360 nan 0.000 0.505 612 G N 0.723 109.523 108.800 -0.000 0.000 2.559 612 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.216 612 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.216 612 G C 0.637 175.563 174.900 0.045 0.000 1.126 612 G CA 0.176 45.282 45.100 0.011 0.000 0.778 612 G HN 0.110 nan 8.290 nan 0.000 0.543 613 S N -0.030 115.725 115.700 0.093 0.000 2.640 613 S HA 0.355 4.825 4.470 -0.001 0.000 0.320 613 S C 0.476 175.194 174.600 0.197 0.000 1.097 613 S CA -0.713 57.581 58.200 0.157 0.000 1.092 613 S CB 1.053 64.381 63.200 0.213 0.000 0.988 613 S HN 0.079 nan 8.310 nan 0.000 0.470 614 D N 3.763 124.264 120.400 0.168 0.000 2.149 614 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 614 D C 1.804 178.237 176.300 0.223 0.000 0.990 614 D CA 0.979 55.087 54.000 0.180 0.000 0.839 614 D CB -0.021 40.855 40.800 0.125 0.000 0.948 614 D HN 0.576 nan 8.370 nan 0.000 0.460 615 L N 0.345 121.695 121.223 0.212 0.000 1.994 615 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 615 L C 2.150 179.120 176.870 0.167 0.000 1.071 615 L CA 0.996 55.928 54.840 0.154 0.000 0.745 615 L CB -0.044 42.075 42.059 0.100 0.000 0.892 615 L HN -0.031 nan 8.230 nan 0.000 0.431 616 I N -0.995 119.703 120.570 0.214 0.000 2.252 616 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 616 I C 2.430 178.678 176.117 0.218 0.000 1.102 616 I CA 1.459 62.877 61.300 0.196 0.000 1.385 616 I CB -1.345 36.774 38.000 0.198 0.000 1.064 616 I HN 0.356 nan 8.210 nan 0.000 0.414 617 Y N 1.516 121.909 120.300 0.155 0.000 2.128 617 Y HA -0.323 4.226 4.550 -0.001 0.000 0.284 617 Y C 3.114 179.137 175.900 0.206 0.000 1.154 617 Y CA 2.343 60.557 58.100 0.190 0.000 1.149 617 Y CB -0.263 38.288 38.460 0.150 0.000 0.976 617 Y HN 0.115 nan 8.280 nan 0.000 0.505 618 S N -0.168 115.727 115.700 0.325 0.000 2.382 618 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 618 S C 2.029 176.713 174.600 0.140 0.000 1.027 618 S CA 1.541 59.874 58.200 0.223 0.000 0.991 618 S CB -0.650 62.663 63.200 0.189 0.000 0.823 618 S HN 0.529 nan 8.310 nan 0.000 0.469 619 I N 1.006 121.662 120.570 0.143 0.000 2.226 619 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 619 I C 2.116 178.339 176.117 0.176 0.000 1.100 619 I CA 1.194 62.587 61.300 0.155 0.000 1.374 619 I CB -0.263 37.834 38.000 0.162 0.000 1.057 619 I HN 0.333 nan 8.210 nan 0.000 0.413 620 L N -0.110 121.210 121.223 0.162 0.000 2.179 620 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 620 L C 2.581 179.550 176.870 0.165 0.000 1.096 620 L CA 1.717 56.697 54.840 0.233 0.000 0.779 620 L CB -0.630 41.595 42.059 0.276 0.000 0.922 620 L HN 0.402 nan 8.230 nan 0.000 0.443 621 T N -4.937 109.632 114.554 0.024 0.000 3.037 621 T HA 0.082 4.432 4.350 -0.001 0.000 0.252 621 T C 1.515 176.254 174.700 0.065 0.000 1.073 621 T CA 0.102 62.215 62.100 0.023 0.000 1.091 621 T CB 0.459 69.271 68.868 -0.093 0.000 0.935 621 T HN 0.288 nan 8.240 nan 0.000 0.488 622 Q N -0.170 119.662 119.800 0.054 0.000 2.474 622 Q HA 0.348 4.687 4.340 -0.001 0.000 0.191 622 Q C 2.021 178.031 176.000 0.018 0.000 0.700 622 Q CA -0.205 55.595 55.803 -0.005 0.000 0.849 622 Q CB 0.411 29.168 28.738 0.032 0.000 1.232 622 Q HN 0.246 nan 8.270 nan 0.000 0.563 623 I N 1.815 122.430 120.570 0.075 0.000 2.394 623 I HA -0.147 4.023 4.170 -0.001 0.000 0.251 623 I C 2.417 178.626 176.117 0.154 0.000 1.136 623 I CA 1.321 62.680 61.300 0.098 0.000 1.425 623 I CB -1.543 36.521 38.000 0.108 0.000 1.079 623 I HN 0.160 nan 8.210 nan 0.000 0.425 624 A N 1.760 124.702 122.820 0.203 0.000 1.958 624 A HA -0.263 4.057 4.320 -0.001 0.000 0.221 624 A C 2.557 180.283 177.584 0.236 0.000 1.178 624 A CA 2.704 54.908 52.037 0.279 0.000 0.642 624 A CB -0.927 18.216 19.000 0.240 0.000 0.816 624 A HN 0.599 nan 8.150 nan 0.000 0.453 625 S N -0.392 115.403 115.700 0.158 0.000 2.423 625 S HA -0.136 4.333 4.470 -0.001 0.000 0.231 625 S C 1.309 176.005 174.600 0.159 0.000 1.014 625 S CA 1.239 59.514 58.200 0.125 0.000 0.965 625 S CB -0.343 62.754 63.200 -0.171 0.000 0.785 625 S HN 0.583 nan 8.310 nan 0.000 0.495 626 D N 1.339 121.816 120.400 0.128 0.000 2.162 626 D HA 0.060 4.700 4.640 -0.001 0.000 0.205 626 D C 2.142 178.539 176.300 0.162 0.000 0.964 626 D CA 0.909 54.989 54.000 0.134 0.000 0.847 626 D CB -0.178 40.658 40.800 0.060 0.000 0.988 626 D HN 0.357 nan 8.370 nan 0.000 0.480 627 V N 0.046 120.035 119.914 0.124 0.000 2.302 627 V HA -0.170 3.950 4.120 -0.001 0.000 0.243 627 V C 1.867 177.825 176.094 -0.226 0.000 1.036 627 V CA 1.336 63.626 62.300 -0.016 0.000 1.020 627 V CB -0.476 31.337 31.823 -0.016 0.000 0.657 627 V HN 0.139 nan 8.190 nan 0.000 0.453 628 Y N -0.230 120.142 120.300 0.121 0.000 2.524 628 Y HA 0.448 4.998 4.550 -0.000 0.000 0.270 628 Y C 2.068 177.890 175.900 -0.130 0.000 1.094 628 Y CA 0.793 58.891 58.100 -0.005 0.000 1.276 628 Y CB 0.585 39.034 38.460 -0.018 0.000 1.130 628 Y HN 0.322 nan 8.280 nan 0.000 0.536 629 G N -0.311 108.502 108.800 0.021 0.000 2.279 629 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.223 629 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.223 629 G C 0.746 175.645 174.900 -0.003 0.000 1.015 629 G CA -0.151 44.796 45.100 -0.256 0.000 0.621 629 G HN 0.688 nan 8.290 nan 0.000 0.506 630 G N -0.471 108.356 108.800 0.044 0.000 2.522 630 G HA2 0.871 4.831 3.960 -0.001 0.000 0.304 630 G HA3 0.871 4.831 3.960 -0.001 0.000 0.304 630 G C -0.577 174.367 174.900 0.074 0.000 1.210 630 G CA -0.145 44.943 45.100 -0.021 0.000 0.960 630 G HN 1.692 nan 8.290 nan 0.000 0.497 631 Y N -3.052 117.132 120.300 -0.193 0.000 2.687 631 Y HA 0.559 5.109 4.550 -0.001 0.000 0.338 631 Y C -1.522 174.180 175.900 -0.330 0.000 1.189 631 Y CA -2.050 55.923 58.100 -0.211 0.000 1.097 631 Y CB 0.632 39.041 38.460 -0.084 0.000 1.342 631 Y HN 0.446 nan 8.280 nan 0.000 0.461 632 F N 2.624 122.457 119.950 -0.194 0.000 2.427 632 F HA 0.531 5.057 4.527 -0.001 0.000 0.352 632 F C 0.152 175.679 175.800 -0.455 0.000 1.100 632 F CA -0.332 57.337 58.000 -0.551 0.000 1.191 632 F CB 0.925 39.239 39.000 -1.142 0.000 1.128 632 F HN 0.347 nan 8.300 nan 0.000 0.533 633 I N 5.180 125.655 120.570 -0.157 0.000 2.337 633 I HA 0.190 4.359 4.170 -0.001 0.000 0.285 633 I C -0.869 175.296 176.117 0.081 0.000 1.041 633 I CA -0.214 61.112 61.300 0.044 0.000 1.199 633 I CB 0.294 38.370 38.000 0.126 0.000 1.370 633 I HN 0.423 nan 8.210 nan 0.000 0.470 634 F N 5.110 125.198 119.950 0.230 0.000 2.413 634 F HA 0.400 4.927 4.527 -0.001 0.000 0.359 634 F C 0.520 176.434 175.800 0.191 0.000 1.122 634 F CA -0.428 57.672 58.000 0.166 0.000 1.160 634 F CB 0.820 39.911 39.000 0.152 0.000 1.146 634 F HN 0.406 nan 8.300 nan 0.000 0.514 635 E N 3.633 124.071 120.200 0.396 0.000 2.349 635 E HA 0.289 4.638 4.350 -0.001 0.000 0.290 635 E C -0.559 176.201 176.600 0.268 0.000 0.901 635 E CA -0.401 56.163 56.400 0.273 0.000 0.800 635 E CB 1.293 31.084 29.700 0.152 0.000 1.303 635 E HN 0.538 nan 8.360 nan 0.000 0.397 636 M N 1.245 120.944 119.600 0.165 0.000 2.447 636 M HA 0.161 4.641 4.480 -0.001 0.000 0.264 636 M C 0.441 176.784 176.300 0.071 0.000 1.095 636 M CA 0.466 55.835 55.300 0.116 0.000 1.125 636 M CB 0.205 32.862 32.600 0.095 0.000 1.389 636 M HN 0.410 nan 8.290 nan 0.000 0.459 637 D N 1.364 121.793 120.400 0.048 0.000 2.336 637 D HA 0.083 4.722 4.640 -0.001 0.000 0.249 637 D C -1.829 174.460 176.300 -0.018 0.000 1.213 637 D CA -1.725 52.276 54.000 0.002 0.000 0.870 637 D CB 1.472 42.263 40.800 -0.014 0.000 1.076 637 D HN 0.029 nan 8.370 nan 0.000 0.483 638 P HA -0.163 nan 4.420 nan 0.000 0.218 638 P C 1.192 178.434 177.300 -0.097 0.000 1.149 638 P CA 0.965 64.032 63.100 -0.054 0.000 0.817 638 P CB 0.527 32.201 31.700 -0.044 0.000 0.785 639 Q N 0.287 120.039 119.800 -0.080 0.000 2.049 639 Q HA -0.073 4.267 4.340 -0.001 0.000 0.198 639 Q C 2.090 178.025 176.000 -0.108 0.000 0.971 639 Q CA 1.390 57.142 55.803 -0.085 0.000 0.833 639 Q CB -1.284 27.416 28.738 -0.064 0.000 0.896 639 Q HN -0.040 nan 8.270 nan 0.000 0.434 640 V N 0.921 120.774 119.914 -0.102 0.000 2.332 640 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 640 V C 2.295 178.269 176.094 -0.200 0.000 1.055 640 V CA 1.814 64.037 62.300 -0.128 0.000 1.038 640 V CB -1.386 30.384 31.823 -0.088 0.000 0.651 640 V HN 0.506 nan 8.190 nan 0.000 0.450 641 A N 0.100 122.786 122.820 -0.224 0.000 1.908 641 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 641 A C 2.429 179.761 177.584 -0.420 0.000 1.181 641 A CA 2.282 54.066 52.037 -0.421 0.000 0.627 641 A CB -0.817 17.799 19.000 -0.641 0.000 0.818 641 A HN 0.596 nan 8.150 nan 0.000 0.445 642 A N -0.662 121.984 122.820 -0.291 0.000 1.930 642 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 642 A C 2.226 179.692 177.584 -0.196 0.000 1.175 642 A CA 1.649 53.550 52.037 -0.227 0.000 0.627 642 A CB -0.468 18.440 19.000 -0.153 0.000 0.815 642 A HN 0.555 nan 8.150 nan 0.000 0.443 643 R N 0.008 120.394 120.500 -0.189 0.000 2.073 643 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 643 R C 2.068 178.228 176.300 -0.232 0.000 1.134 643 R CA 1.934 57.931 56.100 -0.172 0.000 0.952 643 R CB -0.214 29.994 30.300 -0.154 0.000 0.850 643 R HN 0.521 nan 8.270 nan 0.000 0.433 644 K N -0.028 120.157 120.400 -0.358 0.000 2.097 644 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 644 K C 2.097 178.514 176.600 -0.304 0.000 1.050 644 K CA 1.367 57.325 56.287 -0.548 0.000 0.938 644 K CB -0.092 31.931 32.500 -0.794 0.000 0.718 644 K HN 0.238 nan 8.250 nan 0.000 0.442 645 I N 1.184 121.602 120.570 -0.253 0.000 2.179 645 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 645 I C 2.224 178.277 176.117 -0.106 0.000 1.088 645 I CA 1.262 62.459 61.300 -0.171 0.000 1.357 645 I CB -0.247 37.631 38.000 -0.202 0.000 1.051 645 I HN 0.104 nan 8.210 nan 0.000 0.409 646 L N 0.066 121.224 121.223 -0.109 0.000 2.042 646 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 646 L C 2.328 179.195 176.870 -0.005 0.000 1.076 646 L CA 1.311 56.118 54.840 -0.055 0.000 0.749 646 L CB -0.686 41.335 42.059 -0.062 0.000 0.893 646 L HN 0.318 nan 8.230 nan 0.000 0.432 647 D N 0.016 120.401 120.400 -0.025 0.000 2.133 647 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 647 D C 2.099 178.490 176.300 0.151 0.000 0.997 647 D CA 1.686 55.708 54.000 0.036 0.000 0.840 647 D CB 0.259 41.024 40.800 -0.059 0.000 0.947 647 D HN 0.364 nan 8.370 nan 0.000 0.452 648 A N 0.230 123.110 122.820 0.100 0.000 1.929 648 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 648 A C 2.478 180.216 177.584 0.257 0.000 1.176 648 A CA 0.586 52.781 52.037 0.263 0.000 0.628 648 A CB -0.535 18.575 19.000 0.184 0.000 0.816 648 A HN 0.241 nan 8.150 nan 0.000 0.444 649 L N -0.720 120.586 121.223 0.138 0.000 2.109 649 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 649 L C 2.688 179.660 176.870 0.170 0.000 1.086 649 L CA 1.359 56.271 54.840 0.121 0.000 0.760 649 L CB -0.347 41.733 42.059 0.035 0.000 0.910 649 L HN 0.426 nan 8.230 nan 0.000 0.437 650 E N 0.012 120.315 120.200 0.171 0.000 2.110 650 E HA -0.282 4.068 4.350 -0.001 0.000 0.193 650 E C 2.121 178.896 176.600 0.292 0.000 0.988 650 E CA 1.391 57.900 56.400 0.182 0.000 0.804 650 E CB -0.207 29.566 29.700 0.121 0.000 0.745 650 E HN 0.509 nan 8.360 nan 0.000 0.458 651 Y N 1.336 121.779 120.300 0.239 0.000 2.114 651 Y HA -0.252 4.298 4.550 -0.001 0.000 0.282 651 Y C 2.487 178.573 175.900 0.309 0.000 1.165 651 Y CA 2.483 60.777 58.100 0.322 0.000 1.148 651 Y CB 0.025 38.699 38.460 0.356 0.000 0.972 651 Y HN -0.015 nan 8.280 nan 0.000 0.504 652 R N -0.904 119.866 120.500 0.451 0.000 2.093 652 R HA -0.084 4.255 4.340 -0.001 0.000 0.224 652 R C 2.350 178.730 176.300 0.133 0.000 1.101 652 R CA 1.707 57.975 56.100 0.281 0.000 0.979 652 R CB -0.632 29.814 30.300 0.243 0.000 0.877 652 R HN 0.493 nan 8.270 nan 0.000 0.441 653 T N -1.382 113.258 114.554 0.143 0.000 2.777 653 T HA -0.207 4.142 4.350 -0.001 0.000 0.266 653 T C 1.618 176.374 174.700 0.092 0.000 1.040 653 T CA 0.895 63.048 62.100 0.089 0.000 1.141 653 T CB -0.490 68.429 68.868 0.085 0.000 0.868 653 T HN 0.472 nan 8.240 nan 0.000 0.444 654 W N 2.312 123.579 121.300 -0.055 0.000 2.333 654 W HA 0.005 4.665 4.660 -0.001 0.000 0.316 654 W C 2.398 178.809 176.519 -0.179 0.000 1.215 654 W CA 1.366 58.648 57.345 -0.105 0.000 1.278 654 W CB -0.291 29.096 29.460 -0.122 0.000 1.154 654 W HN 0.129 nan 8.180 nan 0.000 0.486 655 K N 0.026 120.162 120.400 -0.440 0.000 2.148 655 K HA -0.156 4.164 4.320 -0.001 0.000 0.204 655 K C 2.283 178.443 176.600 -0.733 0.000 1.050 655 K CA 1.317 57.036 56.287 -0.946 0.000 0.942 655 K CB -0.565 31.485 32.500 -0.750 0.000 0.724 655 K HN 0.265 nan 8.250 nan 0.000 0.446 656 L N -0.015 121.000 121.223 -0.346 0.000 2.046 656 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 656 L C 2.237 179.008 176.870 -0.165 0.000 1.077 656 L CA 1.729 56.454 54.840 -0.192 0.000 0.747 656 L CB -0.650 41.369 42.059 -0.066 0.000 0.896 656 L HN 0.364 nan 8.230 nan 0.000 0.432 657 G N -1.085 107.615 108.800 -0.166 0.000 2.402 657 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 657 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 657 G C 1.552 176.360 174.900 -0.154 0.000 1.162 657 G CA 0.818 45.850 45.100 -0.113 0.000 0.777 657 G HN 0.262 nan 8.290 nan 0.000 0.539 658 V N 0.498 120.219 119.914 -0.321 0.000 2.287 658 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 658 V C 2.425 178.453 176.094 -0.110 0.000 1.053 658 V CA 2.230 64.352 62.300 -0.296 0.000 1.027 658 V CB -0.867 30.604 31.823 -0.586 0.000 0.646 658 V HN 0.549 nan 8.190 nan 0.000 0.447 659 H N -0.262 118.674 119.070 -0.222 0.000 2.387 659 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 659 H C 2.426 177.702 175.328 -0.087 0.000 1.090 659 H CA 1.363 57.322 56.048 -0.149 0.000 1.332 659 H CB 0.090 29.769 29.762 -0.139 0.000 1.386 659 H HN 0.390 nan 8.280 nan 0.000 0.516 660 K N 0.483 120.912 120.400 0.048 0.000 2.097 660 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 660 K C 2.142 178.754 176.600 0.019 0.000 1.050 660 K CA 0.881 57.181 56.287 0.021 0.000 0.938 660 K CB 0.125 32.627 32.500 0.004 0.000 0.718 660 K HN 0.271 nan 8.250 nan 0.000 0.442 661 E N 0.754 120.960 120.200 0.010 0.000 2.152 661 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 661 E C 1.888 178.520 176.600 0.053 0.000 0.983 661 E CA 0.762 57.173 56.400 0.018 0.000 0.818 661 E CB 0.286 29.988 29.700 0.004 0.000 0.758 661 E HN 0.047 nan 8.360 nan 0.000 0.467 662 V N 1.064 121.022 119.914 0.074 0.000 2.379 662 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 662 V C 2.499 178.698 176.094 0.176 0.000 1.044 662 V CA 1.599 63.995 62.300 0.160 0.000 1.036 662 V CB -0.648 31.220 31.823 0.074 0.000 0.664 662 V HN 0.302 nan 8.190 nan 0.000 0.453 663 A N -0.460 122.403 122.820 0.071 0.000 1.978 663 A HA -0.285 4.035 4.320 -0.001 0.000 0.220 663 A C 2.258 179.878 177.584 0.060 0.000 1.170 663 A CA 2.132 54.199 52.037 0.049 0.000 0.636 663 A CB -0.439 18.566 19.000 0.008 0.000 0.810 663 A HN 0.649 nan 8.150 nan 0.000 0.448 664 E N -0.563 119.665 120.200 0.047 0.000 2.072 664 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 664 E C 2.307 178.917 176.600 0.017 0.000 0.982 664 E CA 0.487 56.902 56.400 0.025 0.000 0.803 664 E CB -0.106 29.601 29.700 0.012 0.000 0.755 664 E HN 0.514 nan 8.360 nan 0.000 0.453 665 R N -0.420 120.093 120.500 0.021 0.000 2.097 665 R HA -0.176 4.164 4.340 -0.001 0.000 0.236 665 R C 2.076 178.302 176.300 -0.123 0.000 1.135 665 R CA 1.870 57.925 56.100 -0.075 0.000 0.934 665 R CB -0.489 29.740 30.300 -0.119 0.000 0.846 665 R HN 0.345 nan 8.270 nan 0.000 0.431 666 Y N 0.193 120.478 120.300 -0.026 0.000 2.511 666 Y HA 0.051 4.601 4.550 -0.001 0.000 0.279 666 Y C 0.017 175.901 175.900 -0.027 0.000 1.157 666 Y CA 0.135 58.219 58.100 -0.028 0.000 1.300 666 Y CB 0.110 38.549 38.460 -0.035 0.000 1.052 666 Y HN 0.164 nan 8.280 nan 0.000 0.529 667 E N 0.932 121.192 120.200 0.100 0.000 2.313 667 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 667 E C -0.206 176.419 176.600 0.041 0.000 1.406 667 E CA 0.629 57.058 56.400 0.048 0.000 0.668 667 E CB -1.485 28.228 29.700 0.021 0.000 1.135 667 E HN 0.453 nan 8.360 nan 0.000 0.375 668 T N -2.516 112.058 114.554 0.033 0.000 2.838 668 T HA 0.544 4.894 4.350 -0.001 0.000 0.292 668 T C 0.141 174.835 174.700 -0.011 0.000 1.113 668 T CA -1.287 60.816 62.100 0.005 0.000 1.008 668 T CB 1.772 70.633 68.868 -0.013 0.000 1.259 668 T HN 0.107 nan 8.240 nan 0.000 0.520 669 K N 0.086 120.471 120.400 -0.025 0.000 2.344 669 K HA 0.283 4.603 4.320 -0.001 0.000 0.260 669 K C -0.037 176.535 176.600 -0.046 0.000 0.988 669 K CA -0.615 55.653 56.287 -0.032 0.000 0.909 669 K CB 0.149 32.627 32.500 -0.036 0.000 0.968 669 K HN 0.491 nan 8.250 nan 0.000 0.505 670 L N 1.527 122.726 121.223 -0.041 0.000 2.380 670 L HA 0.057 4.397 4.340 -0.001 0.000 0.273 670 L C -0.287 176.525 176.870 -0.096 0.000 1.138 670 L CA -0.070 54.741 54.840 -0.048 0.000 0.832 670 L CB 0.721 42.773 42.059 -0.012 0.000 1.124 670 L HN 0.676 nan 8.230 nan 0.000 0.454 671 C N 4.805 123.989 119.300 -0.195 0.000 2.634 671 C HA 0.095 4.554 4.460 -0.001 0.000 0.418 671 C C 1.387 176.275 174.990 -0.171 0.000 1.373 671 C CA -0.401 58.431 59.018 -0.309 0.000 1.756 671 C CB -0.295 27.002 27.740 -0.739 0.000 2.589 671 C HN 0.884 nan 8.230 nan 0.000 0.602 672 Q N 3.505 123.238 119.800 -0.111 0.000 2.319 672 Q HA 0.162 4.502 4.340 -0.001 0.000 0.202 672 Q C 1.050 177.056 176.000 0.011 0.000 0.896 672 Q CA 0.151 55.948 55.803 -0.011 0.000 0.942 672 Q CB 0.171 28.903 28.738 -0.010 0.000 1.083 672 Q HN 0.991 nan 8.270 nan 0.000 0.510 673 G N 0.426 109.186 108.800 -0.067 0.000 2.414 673 G HA2 0.037 3.997 3.960 -0.001 0.000 0.236 673 G HA3 0.037 3.997 3.960 -0.001 0.000 0.236 673 G C -0.279 174.735 174.900 0.190 0.000 1.293 673 G CA -0.209 44.856 45.100 -0.058 0.000 0.869 673 G HN 0.132 nan 8.290 nan 0.000 0.556 674 Y N 0.000 120.354 120.300 0.089 0.000 2.660 674 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 674 Y CA 0.000 58.174 58.100 0.123 0.000 1.940 674 Y CB 0.000 38.516 38.460 0.094 0.000 1.050 674 Y HN 0.000 nan 8.280 nan 0.000 0.758