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 2wrc_1_C DATA FIRST_RESID 7 DATA SEQUENCE IcIGYHANNS TEKVDTILER NVTVTHAKDI LEKTHNGKLc KLNGIPPLEL DATA SEQUENCE GDcSIAGWLL GNPEcDRLLS VPEWSYIMEK ENPRDGLcYP GSFNDYEELK DATA SEQUENCE HLLSSVKHFE KVKILPKDRW TQHTTTGGSR AcAVSGNPSF FRNMVWLTEK DATA SEQUENCE GSNYPVAKGS YNNTSGEQML IIWGVHHPND ETEQRTLYQN VGTYVSVGTS DATA SEQUENCE TLNKRSTPDI ATRPKVNGLG SRMEFSWTLL DMWDTINFES TGNLIAPEYG DATA SEQUENCE FKISKRGSSG IMKTEGTLEN cETKcQTPLG AINTTLPFHN VHPLTIGEcP DATA SEQUENCE KYVKSEKLVL ATGLRNVPXX XXXGLFGAIA GFIEGGWQGM IDGWYGYHHS DATA SEQUENCE NDQGSGYAAD KESTQKAFDG ITNKVNSVIE KMNTQFEAVG KEFSNLERRL DATA SEQUENCE ENLNKKMEDG FLDVWTYNAE LLVLMENERT LDFHDSNVKN LYDKVRMQLR DATA SEQUENCE DNVKELGNGc FEFYHKcDDE cM 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.340 176.117 0.371 0.000 1.063 7 I CA 0.000 61.533 61.300 0.389 0.000 1.566 7 I CB 0.000 38.259 38.000 0.431 0.000 1.214 8 c N 5.939 124.791 118.600 0.420 0.000 2.407 8 c HA 0.771 5.338 4.570 -0.004 0.000 0.366 8 c C -0.386 174.095 174.090 0.652 0.000 1.213 8 c CA -0.329 56.273 56.329 0.456 0.000 2.011 8 c CB 1.298 44.056 42.510 0.415 0.000 2.306 8 c HN 0.484 nan 8.230 nan 0.000 0.527 9 I N 1.256 122.189 120.570 0.604 0.000 2.533 9 I HA 0.718 4.885 4.170 -0.004 0.000 0.290 9 I C 0.443 176.637 176.117 0.129 0.000 1.056 9 I CA 0.547 62.138 61.300 0.485 0.000 1.057 9 I CB 1.609 39.894 38.000 0.476 0.000 1.240 9 I HN 0.867 nan 8.210 nan 0.000 0.423 10 G N 4.127 112.693 108.800 -0.391 0.000 2.663 10 G HA2 0.685 4.643 3.960 -0.004 0.000 0.299 10 G HA3 0.685 4.643 3.960 -0.004 0.000 0.299 10 G C -1.999 172.452 174.900 -0.747 0.000 1.372 10 G CA -0.561 43.742 45.100 -1.329 0.000 0.781 10 G HN 0.458 nan 8.290 nan 0.000 0.491 11 Y N -1.911 117.941 120.300 -0.746 0.000 2.605 11 Y HA 0.782 5.329 4.550 -0.005 0.000 0.343 11 Y C -0.104 175.705 175.900 -0.151 0.000 1.036 11 Y CA -1.560 56.395 58.100 -0.241 0.000 1.065 11 Y CB 1.001 39.380 38.460 -0.135 0.000 1.288 11 Y HN 0.790 nan 8.280 nan 0.000 0.481 12 H N 1.244 120.373 119.070 0.098 0.000 2.771 12 H HA 0.660 5.214 4.556 -0.004 0.000 0.364 12 H C -0.986 174.373 175.328 0.052 0.000 1.133 12 H CA 0.421 56.522 56.048 0.087 0.000 1.423 12 H CB 0.777 30.659 29.762 0.201 0.000 1.425 12 H HN 1.031 nan 8.280 nan 0.000 0.606 13 A N 4.029 126.405 122.820 -0.739 0.000 2.572 13 A HA 0.550 4.867 4.320 -0.004 0.000 0.295 13 A C -1.140 176.033 177.584 -0.685 0.000 1.072 13 A CA -0.463 51.232 52.037 -0.571 0.000 0.691 13 A CB 1.467 20.304 19.000 -0.271 0.000 1.291 13 A HN 1.012 nan 8.150 nan 0.000 0.404 14 N N -0.663 117.808 118.700 -0.381 0.000 3.316 14 N HA 0.286 5.023 4.740 -0.004 0.000 0.300 14 N C -0.303 175.140 175.510 -0.112 0.000 1.567 14 N CA -0.249 52.680 53.050 -0.202 0.000 0.821 14 N CB 0.128 38.562 38.487 -0.088 0.000 1.748 14 N HN 0.402 nan 8.380 nan 0.000 0.603 15 N N -1.331 117.334 118.700 -0.058 0.000 2.449 15 N HA 0.040 4.778 4.740 -0.004 0.000 0.191 15 N C -0.251 175.235 175.510 -0.040 0.000 1.161 15 N CA -0.181 52.845 53.050 -0.041 0.000 0.863 15 N CB -0.314 38.162 38.487 -0.018 0.000 0.980 15 N HN 0.517 nan 8.380 nan 0.000 0.458 16 S N -0.023 115.641 115.700 -0.060 0.000 2.572 16 S HA 0.203 4.671 4.470 -0.004 0.000 0.279 16 S C 0.856 175.427 174.600 -0.048 0.000 1.341 16 S CA 0.251 58.418 58.200 -0.056 0.000 1.043 16 S CB 0.368 63.510 63.200 -0.096 0.000 0.887 16 S HN 0.522 nan 8.310 nan 0.000 0.516 17 T N 0.113 114.648 114.554 -0.031 0.000 3.209 17 T HA 0.293 4.640 4.350 -0.004 0.000 0.295 17 T C -0.059 174.630 174.700 -0.018 0.000 0.977 17 T CA -0.447 61.637 62.100 -0.025 0.000 0.922 17 T CB -0.128 68.729 68.868 -0.018 0.000 1.152 17 T HN 0.612 nan 8.240 nan 0.000 0.527 18 E N 2.701 122.891 120.200 -0.017 0.000 2.417 18 E HA 0.196 4.544 4.350 -0.004 0.000 0.261 18 E C -0.280 176.314 176.600 -0.010 0.000 1.000 18 E CA 0.190 56.586 56.400 -0.005 0.000 0.919 18 E CB 0.434 30.137 29.700 0.006 0.000 0.955 18 E HN 0.203 nan 8.360 nan 0.000 0.455 19 K N 3.213 123.609 120.400 -0.006 0.000 2.164 19 K HA 0.454 4.771 4.320 -0.004 0.000 0.258 19 K C -0.593 176.004 176.600 -0.005 0.000 0.951 19 K CA -0.880 55.401 56.287 -0.010 0.000 0.844 19 K CB 1.715 34.208 32.500 -0.012 0.000 1.099 19 K HN 0.443 nan 8.250 nan 0.000 0.435 20 V N -1.688 118.221 119.914 -0.007 0.000 3.141 20 V HA 0.592 4.709 4.120 -0.004 0.000 0.312 20 V C -0.944 175.142 176.094 -0.013 0.000 1.157 20 V CA -0.959 61.337 62.300 -0.006 0.000 1.041 20 V CB 2.378 34.202 31.823 0.002 0.000 1.071 20 V HN 0.563 nan 8.190 nan 0.000 0.441 21 D N 1.452 121.842 120.400 -0.017 0.000 2.350 21 D HA 0.682 5.319 4.640 -0.004 0.000 0.245 21 D C -0.023 176.262 176.300 -0.024 0.000 1.036 21 D CA 0.089 54.075 54.000 -0.023 0.000 0.848 21 D CB 2.245 43.027 40.800 -0.030 0.000 1.307 21 D HN 1.084 nan 8.370 nan 0.000 0.469 22 T N -2.036 112.503 114.554 -0.025 0.000 2.841 22 T HA 0.444 4.792 4.350 -0.004 0.000 0.276 22 T C 1.479 176.160 174.700 -0.032 0.000 1.003 22 T CA -0.720 61.365 62.100 -0.026 0.000 0.995 22 T CB 0.790 69.647 68.868 -0.020 0.000 1.260 22 T HN 0.225 nan 8.240 nan 0.000 0.581 23 I N 0.187 120.737 120.570 -0.033 0.000 2.546 23 I HA -0.003 4.164 4.170 -0.004 0.000 0.255 23 I C 1.871 177.970 176.117 -0.030 0.000 1.163 23 I CA 1.133 62.411 61.300 -0.037 0.000 1.457 23 I CB -0.250 37.728 38.000 -0.037 0.000 1.092 23 I HN 0.562 nan 8.210 nan 0.000 0.434 24 L N -0.586 120.621 121.223 -0.027 0.000 2.357 24 L HA 0.128 4.465 4.340 -0.004 0.000 0.211 24 L C 0.599 177.454 176.870 -0.025 0.000 1.075 24 L CA 0.382 55.206 54.840 -0.026 0.000 0.830 24 L CB 0.047 42.091 42.059 -0.026 0.000 0.996 24 L HN 0.128 nan 8.230 nan 0.000 0.467 25 E N 0.212 120.397 120.200 -0.025 0.000 2.355 25 E HA 0.587 4.935 4.350 -0.004 0.000 0.261 25 E C -0.889 175.696 176.600 -0.024 0.000 0.943 25 E CA -0.873 55.513 56.400 -0.024 0.000 0.806 25 E CB 2.028 31.713 29.700 -0.025 0.000 1.286 25 E HN 0.063 nan 8.360 nan 0.000 0.424 26 R N 0.017 120.504 120.500 -0.023 0.000 2.817 26 R HA 0.450 4.787 4.340 -0.004 0.000 0.268 26 R C -0.607 175.681 176.300 -0.020 0.000 1.027 26 R CA -1.074 55.013 56.100 -0.022 0.000 0.928 26 R CB 0.436 30.723 30.300 -0.022 0.000 1.228 26 R HN 0.417 nan 8.270 nan 0.000 0.469 27 N N -0.809 117.879 118.700 -0.019 0.000 2.716 27 N HA -0.133 4.604 4.740 -0.004 0.000 0.250 27 N C -0.875 174.624 175.510 -0.020 0.000 1.033 27 N CA 0.658 53.697 53.050 -0.018 0.000 0.727 27 N CB -1.129 37.348 38.487 -0.017 0.000 0.950 27 N HN 0.406 nan 8.380 nan 0.000 0.541 28 V N 0.933 120.835 119.914 -0.021 0.000 2.432 28 V HA 0.143 4.260 4.120 -0.004 0.000 0.271 28 V C 0.888 176.967 176.094 -0.025 0.000 1.046 28 V CA -0.238 62.047 62.300 -0.024 0.000 0.945 28 V CB 1.481 33.289 31.823 -0.025 0.000 0.992 28 V HN 0.200 nan 8.190 nan 0.000 0.471 29 T N 5.917 120.453 114.554 -0.030 0.000 2.814 29 T HA 0.419 4.766 4.350 -0.004 0.000 0.297 29 T C -0.022 174.651 174.700 -0.046 0.000 0.956 29 T CA -0.144 61.935 62.100 -0.035 0.000 1.123 29 T CB 0.871 69.716 68.868 -0.038 0.000 0.902 29 T HN 0.677 nan 8.240 nan 0.000 0.528 30 V N 1.008 120.895 119.914 -0.046 0.000 3.046 30 V HA 0.652 4.770 4.120 -0.004 0.000 0.316 30 V C 1.248 177.284 176.094 -0.096 0.000 1.104 30 V CA -0.585 61.679 62.300 -0.059 0.000 1.006 30 V CB 1.347 33.154 31.823 -0.026 0.000 1.058 30 V HN 0.836 nan 8.190 nan 0.000 0.440 31 T N -1.012 113.455 114.554 -0.144 0.000 2.942 31 T HA 0.124 4.471 4.350 -0.004 0.000 0.265 31 T C 0.489 174.796 174.700 -0.654 0.000 1.062 31 T CA 1.455 63.353 62.100 -0.337 0.000 1.139 31 T CB -0.572 68.148 68.868 -0.248 0.000 0.883 31 T HN 0.949 nan 8.240 nan 0.000 0.468 32 H N -0.209 118.930 119.070 0.115 0.000 3.046 32 H HA 0.793 5.346 4.556 -0.004 0.000 0.361 32 H C -0.653 174.736 175.328 0.103 0.000 1.235 32 H CA -0.602 55.528 56.048 0.137 0.000 1.146 32 H CB 1.804 31.701 29.762 0.226 0.000 1.859 32 H HN 0.435 nan 8.280 nan 0.000 0.548 33 A N 1.260 124.205 122.820 0.208 0.000 2.593 33 A HA 0.743 5.061 4.320 -0.004 0.000 0.290 33 A C -1.506 176.147 177.584 0.115 0.000 1.126 33 A CA -0.807 51.309 52.037 0.133 0.000 0.695 33 A CB 2.120 21.168 19.000 0.080 0.000 1.290 33 A HN 0.383 nan 8.150 nan 0.000 0.414 34 K N 1.228 121.679 120.400 0.086 0.000 2.471 34 K HA 0.354 4.671 4.320 -0.004 0.000 0.252 34 K C -1.893 174.742 176.600 0.058 0.000 0.938 34 K CA -0.391 55.938 56.287 0.070 0.000 0.796 34 K CB 1.822 34.358 32.500 0.061 0.000 1.161 34 K HN 0.809 nan 8.250 nan 0.000 0.425 35 D N 3.797 124.229 120.400 0.054 0.000 2.295 35 D HA 0.145 4.782 4.640 -0.004 0.000 0.248 35 D C 1.039 177.376 176.300 0.062 0.000 1.154 35 D CA -0.389 53.642 54.000 0.052 0.000 0.857 35 D CB 0.651 41.478 40.800 0.045 0.000 1.117 35 D HN 0.570 nan 8.370 nan 0.000 0.468 36 I N 1.256 121.876 120.570 0.083 0.000 3.891 36 I HA 0.306 4.474 4.170 -0.004 0.000 0.331 36 I C -0.473 175.742 176.117 0.163 0.000 1.406 36 I CA -0.424 60.943 61.300 0.112 0.000 1.139 36 I CB 0.170 38.261 38.000 0.151 0.000 1.056 36 I HN 0.074 nan 8.210 nan 0.000 0.399 37 L N 2.034 123.330 121.223 0.122 0.000 2.318 37 L HA 0.514 4.852 4.340 -0.004 0.000 0.277 37 L C -0.162 176.769 176.870 0.102 0.000 1.008 37 L CA -0.374 54.544 54.840 0.130 0.000 0.846 37 L CB 1.169 43.273 42.059 0.075 0.000 1.220 37 L HN 0.095 nan 8.230 nan 0.000 0.423 38 E N 4.162 124.435 120.200 0.122 0.000 2.324 38 E HA 0.194 4.542 4.350 -0.004 0.000 0.271 38 E C -0.108 176.577 176.600 0.142 0.000 1.028 38 E CA 0.361 56.827 56.400 0.110 0.000 0.890 38 E CB 0.552 30.312 29.700 0.100 0.000 1.004 38 E HN 0.600 nan 8.360 nan 0.000 0.431 39 K N 1.634 122.100 120.400 0.110 0.000 2.533 39 K HA 0.217 4.535 4.320 -0.004 0.000 0.202 39 K C -0.580 176.093 176.600 0.122 0.000 1.096 39 K CA -0.414 55.950 56.287 0.130 0.000 1.056 39 K CB 0.566 33.121 32.500 0.091 0.000 0.890 39 K HN 0.333 nan 8.250 nan 0.000 0.552 40 T N 1.507 116.110 114.554 0.082 0.000 2.829 40 T HA 0.396 4.743 4.350 -0.004 0.000 0.280 40 T C -0.556 174.170 174.700 0.044 0.000 0.999 40 T CA -0.757 61.347 62.100 0.006 0.000 0.983 40 T CB 1.019 69.862 68.868 -0.041 0.000 0.968 40 T HN 0.387 nan 8.240 nan 0.000 0.446 41 H N 0.511 119.590 119.070 0.016 0.000 2.858 41 H HA 0.656 5.209 4.556 -0.005 0.000 0.318 41 H C 0.721 176.046 175.328 -0.005 0.000 1.419 41 H CA -1.161 54.885 56.048 -0.004 0.000 1.373 41 H CB 0.618 30.377 29.762 -0.005 0.000 1.915 41 H HN 0.441 nan 8.280 nan 0.000 0.704 42 N N -0.949 117.810 118.700 0.099 0.000 2.236 42 N HA 0.117 4.854 4.740 -0.004 0.000 0.196 42 N C 1.207 176.765 175.510 0.081 0.000 1.114 42 N CA 0.240 53.309 53.050 0.031 0.000 0.859 42 N CB 0.432 38.932 38.487 0.021 0.000 0.982 42 N HN 1.102 nan 8.380 nan 0.000 0.493 43 G N 0.099 109.055 108.800 0.260 0.000 2.245 43 G HA2 -0.345 3.612 3.960 -0.004 0.000 0.264 43 G HA3 -0.345 3.612 3.960 -0.004 0.000 0.264 43 G C -0.172 174.786 174.900 0.096 0.000 0.985 43 G CA 0.732 45.969 45.100 0.228 0.000 0.625 43 G HN 0.529 nan 8.290 nan 0.000 0.536 44 K N 0.096 120.534 120.400 0.063 0.000 2.110 44 K HA 0.703 5.020 4.320 -0.004 0.000 0.263 44 K C 0.242 176.849 176.600 0.013 0.000 0.975 44 K CA -0.769 55.534 56.287 0.027 0.000 0.895 44 K CB 1.552 34.064 32.500 0.020 0.000 1.060 44 K HN 0.161 nan 8.250 nan 0.000 0.448 45 L N 2.611 123.838 121.223 0.007 0.000 2.292 45 L HA 0.356 4.693 4.340 -0.004 0.000 0.284 45 L C -0.419 176.477 176.870 0.043 0.000 1.065 45 L CA -0.732 54.122 54.840 0.024 0.000 0.806 45 L CB 0.776 42.849 42.059 0.023 0.000 1.175 45 L HN 0.710 nan 8.230 nan 0.000 0.431 46 c N 1.168 119.815 118.600 0.078 0.000 2.973 46 c HA 0.454 5.021 4.570 -0.004 0.000 0.329 46 c C 0.107 174.271 174.090 0.124 0.000 1.327 46 c CA -1.423 54.948 56.329 0.069 0.000 1.632 46 c CB 1.944 44.478 42.510 0.040 0.000 2.098 46 c HN 0.688 nan 8.230 nan 0.000 0.469 47 K N 0.449 120.900 120.400 0.084 0.000 2.319 47 K HA 0.372 4.690 4.320 -0.004 0.000 0.265 47 K C -0.957 175.724 176.600 0.135 0.000 1.000 47 K CA -0.178 56.171 56.287 0.104 0.000 0.943 47 K CB 0.322 32.857 32.500 0.059 0.000 0.950 47 K HN 0.423 nan 8.250 nan 0.000 0.485 48 L N 2.925 124.257 121.223 0.182 0.000 2.324 48 L HA 0.195 4.532 4.340 -0.004 0.000 0.274 48 L C -0.835 176.112 176.870 0.128 0.000 1.012 48 L CA 0.261 55.199 54.840 0.162 0.000 0.859 48 L CB -0.023 42.185 42.059 0.248 0.000 1.224 48 L HN 0.757 nan 8.230 nan 0.000 0.429 49 N N 3.759 122.509 118.700 0.084 0.000 2.754 49 N HA -0.194 4.543 4.740 -0.004 0.000 0.248 49 N C 0.901 176.441 175.510 0.049 0.000 1.093 49 N CA 0.781 53.868 53.050 0.062 0.000 0.699 49 N CB -1.109 37.421 38.487 0.070 0.000 1.016 49 N HN 1.157 nan 8.380 nan 0.000 0.552 50 G N -1.222 107.608 108.800 0.050 0.000 2.199 50 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.254 50 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.254 50 G C 0.096 175.021 174.900 0.043 0.000 0.982 50 G CA 0.422 45.545 45.100 0.038 0.000 0.632 50 G HN 0.448 nan 8.290 nan 0.000 0.529 51 I N 2.184 122.790 120.570 0.060 0.000 2.404 51 I HA 0.405 4.572 4.170 -0.004 0.000 0.293 51 I C -2.170 173.994 176.117 0.078 0.000 0.992 51 I CA -2.634 58.704 61.300 0.062 0.000 1.149 51 I CB 2.161 40.194 38.000 0.056 0.000 1.315 51 I HN -0.147 nan 8.210 nan 0.000 0.446 52 P HA 0.274 nan 4.420 nan 0.000 0.274 52 P C -2.625 174.618 177.300 -0.096 0.000 1.246 52 P CA -1.479 61.614 63.100 -0.013 0.000 0.795 52 P CB -0.081 31.604 31.700 -0.025 0.000 1.006 53 P HA 0.231 nan 4.420 nan 0.000 0.282 53 P C -0.909 176.068 177.300 -0.539 0.000 1.259 53 P CA -0.506 62.145 63.100 -0.748 0.000 0.826 53 P CB 0.383 31.292 31.700 -1.317 0.000 1.064 54 L N 1.844 122.612 121.223 -0.758 0.000 2.361 54 L HA 0.185 4.522 4.340 -0.004 0.000 0.278 54 L C 0.025 176.431 176.870 -0.772 0.000 1.113 54 L CA 0.444 54.700 54.840 -0.972 0.000 0.849 54 L CB -0.600 40.326 42.059 -1.888 0.000 1.155 54 L HN 0.292 nan 8.230 nan 0.000 0.452 55 E N 5.464 125.308 120.200 -0.593 0.000 2.014 55 E HA 0.153 4.500 4.350 -0.004 0.000 0.275 55 E C 0.603 176.917 176.600 -0.476 0.000 0.997 55 E CA -0.090 56.039 56.400 -0.451 0.000 0.804 55 E CB 0.816 30.331 29.700 -0.308 0.000 1.090 55 E HN 0.740 nan 8.360 nan 0.000 0.401 56 L N 2.464 123.403 121.223 -0.473 0.000 2.418 56 L HA 0.088 4.425 4.340 -0.004 0.000 0.218 56 L C 1.534 178.243 176.870 -0.267 0.000 1.125 56 L CA 0.545 55.122 54.840 -0.438 0.000 0.835 56 L CB -0.534 41.268 42.059 -0.429 0.000 0.953 56 L HN 0.862 nan 8.230 nan 0.000 0.454 57 G N 0.848 109.515 108.800 -0.222 0.000 2.620 57 G HA2 -0.391 3.566 3.960 -0.004 0.000 0.315 57 G HA3 -0.391 3.566 3.960 -0.004 0.000 0.315 57 G C 0.548 175.378 174.900 -0.117 0.000 1.179 57 G CA 0.547 45.558 45.100 -0.149 0.000 0.971 57 G HN 0.295 nan 8.290 nan 0.000 0.544 58 D N 0.868 121.215 120.400 -0.090 0.000 2.340 58 D HA 0.309 4.946 4.640 -0.004 0.000 0.217 58 D C 0.532 176.799 176.300 -0.054 0.000 1.081 58 D CA 0.291 54.254 54.000 -0.063 0.000 0.842 58 D CB -0.168 40.606 40.800 -0.043 0.000 0.934 58 D HN 0.423 nan 8.370 nan 0.000 0.511 59 c N 0.313 118.868 118.600 -0.075 0.000 2.358 59 c HA 0.587 5.154 4.570 -0.004 0.000 0.354 59 c C 0.834 174.888 174.090 -0.060 0.000 1.183 59 c CA -0.792 55.508 56.329 -0.048 0.000 2.150 59 c CB 1.380 43.871 42.510 -0.032 0.000 2.361 59 c HN 0.289 nan 8.230 nan 0.000 0.535 60 S N 1.034 116.725 115.700 -0.015 0.000 2.687 60 S HA 0.491 4.959 4.470 -0.004 0.000 0.283 60 S C 0.874 175.489 174.600 0.026 0.000 1.170 60 S CA -0.561 57.639 58.200 -0.000 0.000 1.008 60 S CB 0.420 63.646 63.200 0.044 0.000 1.026 60 S HN 0.612 nan 8.310 nan 0.000 0.541 61 I N 1.115 121.705 120.570 0.033 0.000 2.264 61 I HA -0.201 3.967 4.170 -0.004 0.000 0.248 61 I C 2.837 178.986 176.117 0.054 0.000 1.111 61 I CA 1.541 62.881 61.300 0.067 0.000 1.382 61 I CB -0.896 37.065 38.000 -0.065 0.000 1.060 61 I HN 0.879 nan 8.210 nan 0.000 0.418 62 A N 1.081 123.896 122.820 -0.009 0.000 1.851 62 A HA -0.174 4.143 4.320 -0.004 0.000 0.216 62 A C 2.477 179.990 177.584 -0.119 0.000 1.195 62 A CA 2.056 53.959 52.037 -0.223 0.000 0.622 62 A CB -1.555 17.205 19.000 -0.400 0.000 0.831 62 A HN 0.442 nan 8.150 nan 0.000 0.444 63 G N -1.558 107.228 108.800 -0.023 0.000 2.469 63 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.219 63 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.219 63 G C 1.389 176.342 174.900 0.089 0.000 1.150 63 G CA 1.338 46.469 45.100 0.052 0.000 0.763 63 G HN 0.721 nan 8.290 nan 0.000 0.561 64 W N 1.216 122.451 121.300 -0.109 0.000 2.354 64 W HA 0.038 4.696 4.660 -0.004 0.000 0.315 64 W C 2.350 178.812 176.519 -0.096 0.000 1.206 64 W CA 1.314 58.589 57.345 -0.116 0.000 1.290 64 W CB -0.631 28.713 29.460 -0.193 0.000 1.152 64 W HN 0.126 nan 8.180 nan 0.000 0.489 65 L N 0.211 121.198 121.223 -0.393 0.000 2.046 65 L HA -0.223 4.114 4.340 -0.004 0.000 0.208 65 L C 2.532 179.265 176.870 -0.229 0.000 1.077 65 L CA 1.285 55.759 54.840 -0.611 0.000 0.747 65 L CB -0.958 40.775 42.059 -0.543 0.000 0.896 65 L HN 0.068 nan 8.230 nan 0.000 0.432 66 L N -0.566 120.520 121.223 -0.229 0.000 2.156 66 L HA 0.014 4.352 4.340 -0.004 0.000 0.208 66 L C 1.361 178.202 176.870 -0.047 0.000 1.095 66 L CA 0.829 55.488 54.840 -0.301 0.000 0.770 66 L CB -0.544 41.003 42.059 -0.853 0.000 0.914 66 L HN 0.521 nan 8.230 nan 0.000 0.439 67 G N 0.616 109.429 108.800 0.023 0.000 2.164 67 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.212 67 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.212 67 G C 0.036 175.025 174.900 0.149 0.000 1.031 67 G CA -0.106 45.044 45.100 0.083 0.000 0.730 67 G HN 0.333 nan 8.290 nan 0.000 0.501 68 N N 0.596 119.428 118.700 0.221 0.000 2.217 68 N HA 0.059 4.797 4.740 -0.004 0.000 0.268 68 N C -0.372 175.161 175.510 0.038 0.000 1.290 68 N CA -0.418 52.699 53.050 0.112 0.000 0.831 68 N CB 0.996 39.562 38.487 0.132 0.000 1.057 68 N HN 0.152 nan 8.380 nan 0.000 0.481 69 P HA -0.074 nan 4.420 nan 0.000 0.220 69 P C 0.631 177.939 177.300 0.014 0.000 1.148 69 P CA 0.949 64.052 63.100 0.005 0.000 0.803 69 P CB 0.276 31.970 31.700 -0.010 0.000 0.782 70 E N -1.434 118.770 120.200 0.007 0.000 2.515 70 E HA -0.072 4.275 4.350 -0.004 0.000 0.201 70 E C 0.430 177.041 176.600 0.019 0.000 1.071 70 E CA 0.479 56.884 56.400 0.009 0.000 0.880 70 E CB -1.054 28.648 29.700 0.003 0.000 0.828 70 E HN 0.182 nan 8.360 nan 0.000 0.540 71 c N 0.443 119.066 118.600 0.038 0.000 2.881 71 c HA 0.222 4.790 4.570 -0.004 0.000 0.290 71 c C 1.199 175.330 174.090 0.067 0.000 1.362 71 c CA -0.804 55.559 56.329 0.057 0.000 1.757 71 c CB -0.412 42.160 42.510 0.104 0.000 2.265 71 c HN 0.296 nan 8.230 nan 0.000 0.600 72 D N 1.897 122.325 120.400 0.047 0.000 2.178 72 D HA -0.087 4.551 4.640 -0.004 0.000 0.201 72 D C 1.611 177.935 176.300 0.039 0.000 0.980 72 D CA 1.058 55.084 54.000 0.045 0.000 0.842 72 D CB -0.076 40.743 40.800 0.032 0.000 0.948 72 D HN 0.549 nan 8.370 nan 0.000 0.472 73 R N 0.209 120.723 120.500 0.023 0.000 2.978 73 R HA 0.300 4.638 4.340 -0.004 0.000 0.298 73 R C 0.125 176.423 176.300 -0.004 0.000 1.296 73 R CA -0.172 55.934 56.100 0.010 0.000 1.181 73 R CB 0.233 30.533 30.300 -0.000 0.000 1.348 73 R HN 0.087 nan 8.270 nan 0.000 0.585 74 L N 0.578 121.808 121.223 0.010 0.000 2.379 74 L HA 0.199 4.536 4.340 -0.004 0.000 0.269 74 L C 1.482 178.340 176.870 -0.019 0.000 1.084 74 L CA -0.331 54.491 54.840 -0.030 0.000 0.802 74 L CB 1.209 43.248 42.059 -0.033 0.000 1.175 74 L HN 0.233 nan 8.230 nan 0.000 0.448 75 L N 0.797 121.975 121.223 -0.076 0.000 2.007 75 L HA -0.057 4.280 4.340 -0.004 0.000 0.205 75 L C 0.571 177.443 176.870 0.003 0.000 1.073 75 L CA 0.757 55.568 54.840 -0.048 0.000 0.744 75 L CB 0.161 42.166 42.059 -0.089 0.000 0.898 75 L HN 0.826 nan 8.230 nan 0.000 0.435 76 S N -0.487 115.194 115.700 -0.031 0.000 3.530 76 S HA -0.089 4.378 4.470 -0.004 0.000 0.618 76 S C -0.462 174.227 174.600 0.149 0.000 0.591 76 S CA -0.010 58.255 58.200 0.108 0.000 1.420 76 S CB -0.800 62.559 63.200 0.266 0.000 0.954 76 S HN 0.208 nan 8.310 nan 0.000 0.956 77 V N 4.747 124.766 119.914 0.174 0.000 2.716 77 V HA 0.389 4.506 4.120 -0.004 0.000 0.304 77 V C -1.305 175.000 176.094 0.352 0.000 1.053 77 V CA -1.706 60.728 62.300 0.223 0.000 0.984 77 V CB 1.231 33.169 31.823 0.192 0.000 1.021 77 V HN 0.505 nan 8.190 nan 0.000 0.467 78 P HA 0.051 nan 4.420 nan 0.000 0.225 78 P C 0.145 177.517 177.300 0.121 0.000 1.156 78 P CA 0.828 64.056 63.100 0.213 0.000 0.787 78 P CB 0.468 32.292 31.700 0.207 0.000 0.802 79 E N -0.684 119.583 120.200 0.112 0.000 2.343 79 E HA 0.444 4.792 4.350 -0.004 0.000 0.278 79 E C -1.809 174.831 176.600 0.067 0.000 0.910 79 E CA -1.002 55.360 56.400 -0.063 0.000 0.757 79 E CB 1.488 31.179 29.700 -0.015 0.000 1.218 79 E HN -0.057 nan 8.360 nan 0.000 0.435 80 W N 1.926 123.190 121.300 -0.061 0.000 3.074 80 W HA 0.474 5.132 4.660 -0.005 0.000 0.332 80 W C -0.331 176.142 176.519 -0.076 0.000 1.253 80 W CA -0.323 56.953 57.345 -0.114 0.000 1.180 80 W CB 0.389 29.718 29.460 -0.218 0.000 1.445 80 W HN 0.303 nan 8.180 nan 0.000 0.573 81 S N -0.422 115.431 115.700 0.256 0.000 2.505 81 S HA 0.386 4.853 4.470 -0.004 0.000 0.216 81 S C -0.201 174.669 174.600 0.449 0.000 1.018 81 S CA 0.669 59.029 58.200 0.267 0.000 0.911 81 S CB -0.368 63.008 63.200 0.292 0.000 0.818 81 S HN 0.988 nan 8.310 nan 0.000 0.497 82 Y N -1.270 119.158 120.300 0.214 0.000 2.818 82 Y HA 0.727 5.274 4.550 -0.004 0.000 0.341 82 Y C -1.884 173.971 175.900 -0.075 0.000 1.283 82 Y CA -1.835 56.321 58.100 0.093 0.000 1.075 82 Y CB 0.623 39.097 38.460 0.023 0.000 1.370 82 Y HN -0.039 nan 8.280 nan 0.000 0.448 83 I N 3.124 123.608 120.570 -0.145 0.000 2.436 83 I HA 0.402 4.570 4.170 -0.004 0.000 0.289 83 I C -0.857 175.090 176.117 -0.283 0.000 1.010 83 I CA -1.033 60.012 61.300 -0.424 0.000 1.098 83 I CB 2.009 39.752 38.000 -0.428 0.000 1.266 83 I HN 0.526 nan 8.210 nan 0.000 0.434 84 M N 5.921 125.293 119.600 -0.380 0.000 2.113 84 M HA 0.413 4.890 4.480 -0.004 0.000 0.352 84 M C -0.410 175.736 176.300 -0.257 0.000 1.170 84 M CA -0.016 55.141 55.300 -0.238 0.000 1.053 84 M CB 1.194 33.656 32.600 -0.231 0.000 1.601 84 M HN 0.523 nan 8.290 nan 0.000 0.459 85 E N 2.776 122.865 120.200 -0.186 0.000 2.314 85 E HA 0.381 4.729 4.350 -0.004 0.000 0.272 85 E C -1.163 175.366 176.600 -0.119 0.000 0.884 85 E CA -0.722 55.573 56.400 -0.175 0.000 0.753 85 E CB 2.371 31.965 29.700 -0.175 0.000 1.213 85 E HN 0.551 nan 8.360 nan 0.000 0.432 86 K N 1.632 121.971 120.400 -0.101 0.000 2.219 86 K HA 0.061 4.378 4.320 -0.004 0.000 0.258 86 K C -0.171 176.397 176.600 -0.053 0.000 1.008 86 K CA -0.202 56.042 56.287 -0.070 0.000 0.928 86 K CB 0.595 33.059 32.500 -0.060 0.000 0.983 86 K HN 0.401 nan 8.250 nan 0.000 0.484 87 E N 2.518 122.695 120.200 -0.038 0.000 2.265 87 E HA -0.037 4.310 4.350 -0.004 0.000 0.272 87 E C -1.030 175.562 176.600 -0.014 0.000 1.067 87 E CA 0.033 56.420 56.400 -0.022 0.000 0.900 87 E CB -0.089 29.602 29.700 -0.014 0.000 1.017 87 E HN 0.421 nan 8.360 nan 0.000 0.431 88 N N 3.408 122.105 118.700 -0.006 0.000 2.621 88 N HA -0.120 4.617 4.740 -0.004 0.000 0.269 88 N C -2.497 173.009 175.510 -0.007 0.000 1.154 88 N CA 0.352 53.403 53.050 0.001 0.000 0.696 88 N CB -1.359 37.132 38.487 0.005 0.000 0.878 88 N HN 0.436 nan 8.380 nan 0.000 0.550 89 P HA 0.073 nan 4.420 nan 0.000 0.272 89 P C 1.127 178.422 177.300 -0.008 0.000 1.248 89 P CA -0.272 62.817 63.100 -0.019 0.000 0.799 89 P CB 0.926 32.612 31.700 -0.023 0.000 0.997 90 R N -0.075 120.419 120.500 -0.011 0.000 2.146 90 R HA 0.042 4.379 4.340 -0.004 0.000 0.206 90 R C -0.441 175.862 176.300 0.005 0.000 1.049 90 R CA 0.647 56.745 56.100 -0.003 0.000 1.029 90 R CB 0.272 30.567 30.300 -0.008 0.000 0.949 90 R HN 0.433 nan 8.270 nan 0.000 0.471 91 D N 0.498 120.901 120.400 0.004 0.000 2.473 91 D HA 0.257 4.895 4.640 -0.004 0.000 0.226 91 D C -0.251 176.067 176.300 0.031 0.000 1.089 91 D CA -0.079 53.932 54.000 0.017 0.000 0.883 91 D CB 1.648 42.456 40.800 0.014 0.000 1.029 91 D HN 0.377 nan 8.370 nan 0.000 0.517 92 G N 0.941 109.767 108.800 0.043 0.000 3.069 92 G HA2 0.263 4.221 3.960 -0.004 0.000 0.205 92 G HA3 0.263 4.221 3.960 -0.004 0.000 0.205 92 G C -0.074 174.890 174.900 0.106 0.000 1.771 92 G CA -0.514 44.614 45.100 0.045 0.000 0.739 92 G HN 0.371 nan 8.290 nan 0.000 0.784 93 L N 2.879 124.169 121.223 0.111 0.000 2.462 93 L HA 0.121 4.458 4.340 -0.004 0.000 0.283 93 L C 1.983 178.998 176.870 0.242 0.000 1.166 93 L CA -0.737 54.252 54.840 0.248 0.000 0.964 93 L CB 0.201 42.384 42.059 0.207 0.000 1.294 93 L HN 0.677 nan 8.230 nan 0.000 0.449 94 c N 1.170 119.891 118.600 0.202 0.000 2.413 94 c HA -0.201 4.367 4.570 -0.004 0.000 0.276 94 c C 1.264 175.398 174.090 0.073 0.000 1.248 94 c CA -0.072 56.282 56.329 0.042 0.000 1.742 94 c CB -1.020 41.425 42.510 -0.109 0.000 2.017 94 c HN 0.607 nan 8.230 nan 0.000 0.481 95 Y N 3.938 124.275 120.300 0.062 0.000 2.404 95 Y HA 0.435 4.982 4.550 -0.004 0.000 0.344 95 Y C -2.215 173.828 175.900 0.239 0.000 0.995 95 Y CA -2.604 55.592 58.100 0.160 0.000 1.201 95 Y CB 0.444 39.037 38.460 0.222 0.000 1.151 95 Y HN 0.168 nan 8.280 nan 0.000 0.517 96 P HA 0.223 nan 4.420 nan 0.000 0.266 96 P C -0.025 177.444 177.300 0.282 0.000 1.195 96 P CA 0.489 63.685 63.100 0.161 0.000 0.768 96 P CB 1.021 32.746 31.700 0.041 0.000 0.838 97 G N 0.579 109.514 108.800 0.224 0.000 2.474 97 G HA2 0.546 4.503 3.960 -0.004 0.000 0.234 97 G HA3 0.546 4.503 3.960 -0.004 0.000 0.234 97 G C -1.351 173.640 174.900 0.153 0.000 1.204 97 G CA -0.045 45.179 45.100 0.206 0.000 0.939 97 G HN 0.674 nan 8.290 nan 0.000 0.491 98 S N -1.518 114.270 115.700 0.146 0.000 2.625 98 S HA 0.805 5.273 4.470 -0.004 0.000 0.271 98 S C -1.810 172.881 174.600 0.152 0.000 1.161 98 S CA -0.741 57.534 58.200 0.125 0.000 0.820 98 S CB 2.293 65.551 63.200 0.097 0.000 1.137 98 S HN 1.177 nan 8.310 nan 0.000 0.470 99 F N 1.410 121.354 119.950 -0.009 0.000 2.536 99 F HA 0.498 5.023 4.527 -0.004 0.000 0.322 99 F C -0.633 175.227 175.800 0.100 0.000 1.144 99 F CA -0.660 57.341 58.000 0.002 0.000 0.924 99 F CB 1.672 40.514 39.000 -0.263 0.000 1.181 99 F HN 0.601 nan 8.300 nan 0.000 0.438 100 N N 4.835 123.718 118.700 0.306 0.000 2.514 100 N HA 0.102 4.839 4.740 -0.004 0.000 0.277 100 N C -0.623 175.173 175.510 0.477 0.000 1.126 100 N CA 0.357 53.569 53.050 0.270 0.000 0.978 100 N CB 0.638 39.160 38.487 0.057 0.000 1.106 100 N HN 0.635 nan 8.380 nan 0.000 0.461 101 D N 1.093 121.717 120.400 0.374 0.000 2.686 101 D HA -0.260 4.378 4.640 -0.004 0.000 0.235 101 D C 0.664 177.323 176.300 0.600 0.000 1.160 101 D CA 0.488 54.751 54.000 0.437 0.000 0.645 101 D CB -0.818 40.225 40.800 0.404 0.000 1.039 101 D HN 0.588 nan 8.370 nan 0.000 0.423 102 Y N 0.742 121.217 120.300 0.291 0.000 2.163 102 Y HA -0.160 4.387 4.550 -0.004 0.000 0.288 102 Y C 2.090 177.970 175.900 -0.033 0.000 1.136 102 Y CA 2.107 60.243 58.100 0.060 0.000 1.147 102 Y CB 0.050 38.509 38.460 -0.002 0.000 0.987 102 Y HN 0.019 nan 8.280 nan 0.000 0.509 103 E N 0.122 120.306 120.200 -0.028 0.000 2.110 103 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 103 E C 2.138 178.680 176.600 -0.097 0.000 0.988 103 E CA 1.379 57.678 56.400 -0.167 0.000 0.804 103 E CB -0.185 29.466 29.700 -0.082 0.000 0.745 103 E HN 0.402 nan 8.360 nan 0.000 0.458 104 E N 0.128 120.370 120.200 0.069 0.000 2.085 104 E HA -0.182 4.165 4.350 -0.004 0.000 0.194 104 E C 2.082 178.734 176.600 0.086 0.000 0.994 104 E CA 0.650 57.147 56.400 0.161 0.000 0.801 104 E CB -0.252 29.663 29.700 0.358 0.000 0.743 104 E HN 0.186 nan 8.360 nan 0.000 0.453 105 L N 1.804 122.977 121.223 -0.084 0.000 2.046 105 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 105 L C 1.988 178.620 176.870 -0.398 0.000 1.077 105 L CA 1.794 56.302 54.840 -0.554 0.000 0.747 105 L CB -0.297 41.218 42.059 -0.905 0.000 0.896 105 L HN -0.071 nan 8.230 nan 0.000 0.432 106 K N -1.267 118.894 120.400 -0.399 0.000 2.063 106 K HA -0.247 4.071 4.320 -0.004 0.000 0.208 106 K C 2.196 178.696 176.600 -0.167 0.000 1.048 106 K CA 1.622 57.700 56.287 -0.348 0.000 0.928 106 K CB -0.720 31.505 32.500 -0.459 0.000 0.713 106 K HN 0.567 nan 8.250 nan 0.000 0.442 107 H N 1.167 120.127 119.070 -0.184 0.000 2.353 107 H HA -0.118 4.435 4.556 -0.004 0.000 0.300 107 H C 2.232 177.526 175.328 -0.057 0.000 1.090 107 H CA 1.401 57.389 56.048 -0.099 0.000 1.327 107 H CB 0.062 29.782 29.762 -0.071 0.000 1.383 107 H HN 0.064 nan 8.280 nan 0.000 0.508 108 L N 0.732 121.949 121.223 -0.010 0.000 2.012 108 L HA -0.182 4.155 4.340 -0.004 0.000 0.210 108 L C 1.906 178.737 176.870 -0.066 0.000 1.073 108 L CA 1.374 56.195 54.840 -0.032 0.000 0.748 108 L CB -0.571 41.455 42.059 -0.056 0.000 0.891 108 L HN 0.175 nan 8.230 nan 0.000 0.431 109 L N -0.333 120.848 121.223 -0.071 0.000 2.599 109 L HA 0.063 4.400 4.340 -0.004 0.000 0.230 109 L C 2.592 179.547 176.870 0.142 0.000 1.141 109 L CA 1.339 56.203 54.840 0.041 0.000 0.877 109 L CB -1.255 40.818 42.059 0.022 0.000 1.009 109 L HN 0.536 nan 8.230 nan 0.000 0.447 110 S N -2.622 113.077 115.700 -0.001 0.000 2.383 110 S HA -0.067 4.400 4.470 -0.004 0.000 0.229 110 S C 1.166 175.879 174.600 0.189 0.000 1.030 110 S CA 0.881 59.102 58.200 0.034 0.000 1.002 110 S CB -0.172 62.969 63.200 -0.098 0.000 0.829 110 S HN 0.326 nan 8.310 nan 0.000 0.467 111 S N -0.368 115.358 115.700 0.044 0.000 2.614 111 S HA 0.663 5.130 4.470 -0.004 0.000 0.288 111 S C -1.440 172.987 174.600 -0.288 0.000 1.137 111 S CA -0.617 57.544 58.200 -0.066 0.000 0.992 111 S CB 1.808 64.969 63.200 -0.065 0.000 1.026 111 S HN 0.241 nan 8.310 nan 0.000 0.486 112 V N 6.374 125.900 119.914 -0.646 0.000 2.569 112 V HA 0.440 4.557 4.120 -0.004 0.000 0.301 112 V C 0.909 176.697 176.094 -0.511 0.000 1.044 112 V CA -0.673 61.229 62.300 -0.665 0.000 0.874 112 V CB 1.927 33.074 31.823 -1.127 0.000 1.002 112 V HN 0.988 nan 8.190 nan 0.000 0.424 113 K N 3.245 123.494 120.400 -0.251 0.000 2.103 113 K HA 0.017 4.335 4.320 -0.004 0.000 0.204 113 K C 0.500 177.082 176.600 -0.031 0.000 1.052 113 K CA 1.033 57.241 56.287 -0.132 0.000 0.945 113 K CB 0.165 32.624 32.500 -0.069 0.000 0.722 113 K HN 0.780 nan 8.250 nan 0.000 0.443 114 H N -1.759 117.228 119.070 -0.138 0.000 3.029 114 H HA 0.215 4.768 4.556 -0.004 0.000 0.358 114 H C -2.221 173.127 175.328 0.033 0.000 1.129 114 H CA -0.718 55.297 56.048 -0.055 0.000 1.230 114 H CB 1.266 31.011 29.762 -0.029 0.000 1.827 114 H HN 0.005 nan 8.280 nan 0.000 0.530 115 F N 4.382 123.919 119.950 -0.688 0.000 2.730 115 F HA 0.272 4.797 4.527 -0.004 0.000 0.335 115 F C -1.457 174.156 175.800 -0.312 0.000 1.212 115 F CA -0.351 57.418 58.000 -0.387 0.000 1.016 115 F CB 1.396 40.293 39.000 -0.171 0.000 1.290 115 F HN 0.613 nan 8.300 nan 0.000 0.495 116 E N 6.314 126.117 120.200 -0.661 0.000 2.263 116 E HA 0.233 4.580 4.350 -0.004 0.000 0.268 116 E C -1.478 174.894 176.600 -0.380 0.000 0.884 116 E CA -0.903 55.280 56.400 -0.361 0.000 0.766 116 E CB 1.569 31.143 29.700 -0.210 0.000 1.196 116 E HN 0.571 nan 8.360 nan 0.000 0.416 117 K N 3.715 123.960 120.400 -0.258 0.000 2.322 117 K HA 0.290 4.607 4.320 -0.004 0.000 0.283 117 K C -0.925 175.530 176.600 -0.242 0.000 1.042 117 K CA -0.306 55.747 56.287 -0.390 0.000 0.958 117 K CB 1.238 33.523 32.500 -0.357 0.000 0.984 117 K HN 0.364 nan 8.250 nan 0.000 0.473 118 V N 2.919 122.690 119.914 -0.239 0.000 2.925 118 V HA 0.401 4.519 4.120 -0.004 0.000 0.311 118 V C -1.303 174.763 176.094 -0.046 0.000 1.104 118 V CA -1.023 61.228 62.300 -0.083 0.000 0.954 118 V CB 1.844 33.606 31.823 -0.102 0.000 1.022 118 V HN 0.858 nan 8.190 nan 0.000 0.427 119 K N 4.762 125.130 120.400 -0.054 0.000 2.316 119 K HA 0.429 4.746 4.320 -0.004 0.000 0.289 119 K C 0.751 177.134 176.600 -0.362 0.000 1.070 119 K CA 0.036 56.114 56.287 -0.349 0.000 0.928 119 K CB 0.925 33.209 32.500 -0.358 0.000 1.039 119 K HN 0.846 nan 8.250 nan 0.000 0.480 120 I N 1.725 122.018 120.570 -0.462 0.000 3.718 120 I HA 0.153 4.320 4.170 -0.004 0.000 0.297 120 I C -0.172 175.742 176.117 -0.338 0.000 1.220 120 I CA -0.094 60.850 61.300 -0.593 0.000 1.381 120 I CB 0.417 37.838 38.000 -0.965 0.000 1.238 120 I HN 0.337 nan 8.210 nan 0.000 0.448 121 L N 3.762 124.828 121.223 -0.263 0.000 2.433 121 L HA 0.560 4.897 4.340 -0.004 0.000 0.256 121 L C -2.584 174.166 176.870 -0.200 0.000 1.063 121 L CA -1.676 53.051 54.840 -0.187 0.000 0.922 121 L CB 1.093 43.119 42.059 -0.056 0.000 1.238 121 L HN -0.108 nan 8.230 nan 0.000 0.466 122 P HA -0.040 nan 4.420 nan 0.000 0.262 122 P C 0.598 177.838 177.300 -0.100 0.000 1.182 122 P CA 0.099 63.087 63.100 -0.187 0.000 0.761 122 P CB 0.840 32.444 31.700 -0.160 0.000 0.795 123 K N 2.692 123.096 120.400 0.007 0.000 2.113 123 K HA -0.235 4.083 4.320 -0.004 0.000 0.208 123 K C 0.664 177.362 176.600 0.164 0.000 1.047 123 K CA 2.066 58.460 56.287 0.178 0.000 0.928 123 K CB -0.222 32.357 32.500 0.131 0.000 0.716 123 K HN 0.404 nan 8.250 nan 0.000 0.446 124 D N -0.305 120.123 120.400 0.046 0.000 2.219 124 D HA -0.092 4.545 4.640 -0.004 0.000 0.205 124 D C 1.421 177.723 176.300 0.002 0.000 0.970 124 D CA 0.880 54.900 54.000 0.033 0.000 0.851 124 D CB 0.059 40.861 40.800 0.004 0.000 0.943 124 D HN 0.179 nan 8.370 nan 0.000 0.488 125 R N -0.453 119.986 120.500 -0.101 0.000 2.339 125 R HA 0.020 4.357 4.340 -0.004 0.000 0.199 125 R C 0.201 176.381 176.300 -0.199 0.000 1.018 125 R CA 0.207 56.196 56.100 -0.185 0.000 1.036 125 R CB -0.127 29.998 30.300 -0.292 0.000 0.899 125 R HN 0.309 nan 8.270 nan 0.000 0.473 126 W N 2.313 123.607 121.300 -0.009 0.000 2.666 126 W HA 0.047 4.705 4.660 -0.004 0.000 0.445 126 W C 0.639 177.184 176.519 0.044 0.000 0.693 126 W CA -0.515 56.839 57.345 0.014 0.000 2.192 126 W CB -0.193 29.254 29.460 -0.022 0.000 1.086 126 W HN -0.041 nan 8.180 nan 0.000 0.747 127 T N -2.421 112.238 114.554 0.176 0.000 2.795 127 T HA 0.006 4.354 4.350 -0.004 0.000 0.314 127 T C 0.926 175.684 174.700 0.096 0.000 1.069 127 T CA 0.281 62.443 62.100 0.102 0.000 1.071 127 T CB 1.186 70.075 68.868 0.036 0.000 0.988 127 T HN 0.473 nan 8.240 nan 0.000 0.543 128 Q N -0.618 119.169 119.800 -0.023 0.000 2.342 128 Q HA -0.177 4.160 4.340 -0.004 0.000 0.196 128 Q C -0.465 175.251 176.000 -0.473 0.000 0.629 128 Q CA 1.512 57.196 55.803 -0.199 0.000 1.365 128 Q CB -1.180 27.434 28.738 -0.206 0.000 1.406 128 Q HN 0.904 nan 8.270 nan 0.000 0.840 129 H N -0.803 118.231 119.070 -0.059 0.000 2.851 129 H HA 0.292 4.845 4.556 -0.004 0.000 0.372 129 H C -0.373 174.901 175.328 -0.091 0.000 1.158 129 H CA -0.363 55.599 56.048 -0.142 0.000 1.159 129 H CB 1.758 31.383 29.762 -0.228 0.000 1.757 129 H HN -0.095 nan 8.280 nan 0.000 0.546 130 T N 1.135 115.689 114.554 0.001 0.000 2.919 130 T HA 0.077 4.424 4.350 -0.004 0.000 0.302 130 T C 1.105 175.767 174.700 -0.063 0.000 1.031 130 T CA 0.265 62.337 62.100 -0.046 0.000 1.127 130 T CB 0.976 69.782 68.868 -0.104 0.000 0.952 130 T HN 0.635 nan 8.240 nan 0.000 0.540 131 T N 0.336 114.857 114.554 -0.054 0.000 3.041 131 T HA 0.096 4.443 4.350 -0.004 0.000 0.276 131 T C 1.715 176.389 174.700 -0.043 0.000 0.948 131 T CA 0.194 62.271 62.100 -0.037 0.000 0.885 131 T CB 0.075 68.972 68.868 0.050 0.000 1.175 131 T HN 0.754 nan 8.240 nan 0.000 0.529 132 T N -0.829 113.679 114.554 -0.077 0.000 3.122 132 T HA 0.368 4.716 4.350 -0.004 0.000 0.250 132 T C 1.172 175.796 174.700 -0.126 0.000 1.067 132 T CA -0.036 62.028 62.100 -0.061 0.000 0.966 132 T CB 0.003 68.841 68.868 -0.049 0.000 1.002 132 T HN 0.289 nan 8.240 nan 0.000 0.542 133 G N 0.268 108.917 108.800 -0.252 0.000 2.225 133 G HA2 0.459 4.417 3.960 -0.004 0.000 0.245 133 G HA3 0.459 4.417 3.960 -0.004 0.000 0.245 133 G C 0.286 175.056 174.900 -0.217 0.000 1.249 133 G CA -0.043 44.783 45.100 -0.457 0.000 0.919 133 G HN 0.655 nan 8.290 nan 0.000 0.486 134 G N -0.372 108.359 108.800 -0.114 0.000 3.222 134 G HA2 0.767 4.725 3.960 -0.004 0.000 0.263 134 G HA3 0.767 4.725 3.960 -0.004 0.000 0.263 134 G C -0.861 174.206 174.900 0.279 0.000 1.312 134 G CA 0.149 45.340 45.100 0.151 0.000 0.934 134 G HN 1.402 nan 8.290 nan 0.000 0.577 135 S N -2.041 113.849 115.700 0.316 0.000 2.558 135 S HA 0.338 4.805 4.470 -0.004 0.000 0.277 135 S C 0.296 175.008 174.600 0.187 0.000 1.143 135 S CA -0.481 57.905 58.200 0.311 0.000 0.865 135 S CB 1.674 65.212 63.200 0.563 0.000 1.102 135 S HN 0.567 nan 8.310 nan 0.000 0.454 136 R N 1.634 122.205 120.500 0.118 0.000 2.316 136 R HA 0.129 4.466 4.340 -0.004 0.000 0.202 136 R C 1.948 178.274 176.300 0.042 0.000 1.029 136 R CA 1.022 57.161 56.100 0.065 0.000 1.018 136 R CB -0.287 30.039 30.300 0.042 0.000 0.888 136 R HN 0.653 nan 8.270 nan 0.000 0.471 137 A N -0.489 122.357 122.820 0.044 0.000 2.119 137 A HA -0.071 4.246 4.320 -0.004 0.000 0.217 137 A C 1.231 178.808 177.584 -0.011 0.000 1.153 137 A CA 0.617 52.651 52.037 -0.005 0.000 0.692 137 A CB 0.104 19.060 19.000 -0.073 0.000 0.799 137 A HN 0.353 nan 8.150 nan 0.000 0.458 138 c N 0.612 119.219 118.600 0.011 0.000 2.557 138 c HA 0.638 5.205 4.570 -0.004 0.000 0.281 138 c C 1.151 175.235 174.090 -0.010 0.000 1.490 138 c CA -0.862 55.432 56.329 -0.057 0.000 1.771 138 c CB -1.662 40.755 42.510 -0.155 0.000 2.887 138 c HN 0.626 nan 8.230 nan 0.000 0.527 139 A N 0.662 123.488 122.820 0.009 0.000 2.440 139 A HA 0.471 4.788 4.320 -0.004 0.000 0.251 139 A C -0.116 177.475 177.584 0.012 0.000 1.089 139 A CA 0.209 52.258 52.037 0.020 0.000 0.779 139 A CB 0.378 19.390 19.000 0.020 0.000 1.022 139 A HN 0.631 nan 8.150 nan 0.000 0.492 140 V N 3.012 122.938 119.914 0.020 0.000 2.325 140 V HA 0.533 4.650 4.120 -0.004 0.000 0.280 140 V C 0.004 176.110 176.094 0.019 0.000 1.016 140 V CA 0.538 62.849 62.300 0.018 0.000 0.818 140 V CB 0.032 31.868 31.823 0.022 0.000 1.019 140 V HN 1.474 nan 8.190 nan 0.000 0.434 141 S N 4.836 120.544 115.700 0.014 0.000 3.978 141 S HA -0.107 4.361 4.470 -0.004 0.000 0.402 141 S C 1.411 176.020 174.600 0.014 0.000 0.927 141 S CA 1.121 59.329 58.200 0.013 0.000 1.197 141 S CB -1.513 61.695 63.200 0.014 0.000 0.855 141 S HN 2.567 nan 8.310 nan 0.000 0.524 142 G N 1.161 109.968 108.800 0.013 0.000 3.246 142 G HA2 -0.446 3.511 3.960 -0.004 0.000 0.227 142 G HA3 -0.446 3.511 3.960 -0.004 0.000 0.227 142 G C 0.098 175.008 174.900 0.018 0.000 1.291 142 G CA 0.655 45.763 45.100 0.013 0.000 0.900 142 G HN 0.791 nan 8.290 nan 0.000 0.538 143 N N 3.323 122.035 118.700 0.019 0.000 2.345 143 N HA 0.400 5.138 4.740 -0.004 0.000 0.243 143 N C -2.415 173.116 175.510 0.035 0.000 1.246 143 N CA -0.464 52.600 53.050 0.024 0.000 0.863 143 N CB 0.310 38.811 38.487 0.023 0.000 1.096 143 N HN 0.282 nan 8.380 nan 0.000 0.446 144 P HA 0.142 nan 4.420 nan 0.000 0.271 144 P C -0.319 177.031 177.300 0.084 0.000 1.216 144 P CA 0.045 63.185 63.100 0.067 0.000 0.771 144 P CB 1.023 32.758 31.700 0.059 0.000 0.864 145 S N 2.224 117.994 115.700 0.116 0.000 2.998 145 S HA 0.833 5.300 4.470 -0.004 0.000 0.321 145 S C -1.827 172.931 174.600 0.263 0.000 1.171 145 S CA -0.363 57.926 58.200 0.148 0.000 0.882 145 S CB 0.433 63.688 63.200 0.092 0.000 1.301 145 S HN 0.260 nan 8.310 nan 0.000 0.629 146 F N 0.069 120.017 119.950 -0.003 0.000 2.773 146 F HA 0.537 5.061 4.527 -0.004 0.000 0.314 146 F C -1.733 174.027 175.800 -0.067 0.000 1.160 146 F CA -1.479 56.487 58.000 -0.057 0.000 0.920 146 F CB 0.637 39.701 39.000 0.107 0.000 1.323 146 F HN 0.598 nan 8.300 nan 0.000 0.457 147 F N 4.856 124.386 119.950 -0.699 0.000 2.539 147 F HA 0.093 4.617 4.527 -0.004 0.000 0.393 147 F C 1.693 177.443 175.800 -0.083 0.000 1.032 147 F CA 0.146 57.895 58.000 -0.418 0.000 1.120 147 F CB 0.184 38.818 39.000 -0.610 0.000 1.014 147 F HN 0.287 nan 8.300 nan 0.000 0.546 148 R N 1.931 122.515 120.500 0.140 0.000 2.185 148 R HA -0.206 4.132 4.340 -0.004 0.000 0.247 148 R C 0.995 177.423 176.300 0.215 0.000 1.159 148 R CA 1.164 57.359 56.100 0.159 0.000 0.988 148 R CB -0.269 30.084 30.300 0.089 0.000 0.871 148 R HN 0.577 nan 8.270 nan 0.000 0.458 149 N N -0.577 118.242 118.700 0.198 0.000 2.336 149 N HA 0.075 4.812 4.740 -0.004 0.000 0.189 149 N C 0.125 175.805 175.510 0.284 0.000 1.113 149 N CA 0.502 53.713 53.050 0.269 0.000 0.858 149 N CB 0.397 38.983 38.487 0.166 0.000 0.970 149 N HN 0.059 nan 8.380 nan 0.000 0.471 150 M N 0.274 120.045 119.600 0.286 0.000 2.664 150 M HA 0.438 4.915 4.480 -0.004 0.000 0.314 150 M C -0.453 176.108 176.300 0.435 0.000 1.200 150 M CA -0.970 54.526 55.300 0.326 0.000 0.916 150 M CB 2.059 34.859 32.600 0.333 0.000 1.717 150 M HN -0.414 nan 8.290 nan 0.000 0.470 151 V N 1.105 121.199 119.914 0.300 0.000 2.448 151 V HA 0.352 4.469 4.120 -0.004 0.000 0.295 151 V C -1.191 174.957 176.094 0.091 0.000 1.025 151 V CA -0.678 61.728 62.300 0.175 0.000 0.859 151 V CB 2.184 34.021 31.823 0.023 0.000 0.988 151 V HN 0.870 nan 8.190 nan 0.000 0.431 152 W N 6.599 127.739 121.300 -0.267 0.000 2.316 152 W HA 0.530 5.187 4.660 -0.004 0.000 0.339 152 W C -1.009 175.331 176.519 -0.298 0.000 1.002 152 W CA -1.737 55.357 57.345 -0.418 0.000 1.465 152 W CB 0.729 29.690 29.460 -0.832 0.000 1.300 152 W HN 0.349 nan 8.180 nan 0.000 0.378 153 L N 5.774 127.050 121.223 0.088 0.000 2.418 153 L HA 0.232 4.570 4.340 -0.004 0.000 0.274 153 L C 1.006 178.028 176.870 0.253 0.000 1.135 153 L CA 0.490 55.299 54.840 -0.053 0.000 0.870 153 L CB 0.275 42.126 42.059 -0.347 0.000 1.154 153 L HN 0.394 nan 8.230 nan 0.000 0.462 154 T N -0.407 114.203 114.554 0.092 0.000 2.901 154 T HA 0.575 4.923 4.350 -0.004 0.000 0.293 154 T C -0.386 174.424 174.700 0.183 0.000 1.084 154 T CA -1.166 60.990 62.100 0.093 0.000 1.008 154 T CB 1.395 70.039 68.868 -0.374 0.000 1.170 154 T HN 0.561 nan 8.240 nan 0.000 0.509 155 E N 0.680 121.007 120.200 0.212 0.000 2.467 155 E HA 0.063 4.411 4.350 -0.004 0.000 0.264 155 E C -0.390 176.214 176.600 0.007 0.000 1.020 155 E CA -0.498 56.012 56.400 0.184 0.000 0.945 155 E CB 0.483 30.252 29.700 0.115 0.000 0.942 155 E HN 0.675 nan 8.360 nan 0.000 0.449 156 K N 2.192 122.569 120.400 -0.038 0.000 2.404 156 K HA 0.300 4.617 4.320 -0.004 0.000 0.257 156 K C 0.197 176.762 176.600 -0.058 0.000 1.026 156 K CA 0.124 56.368 56.287 -0.071 0.000 0.951 156 K CB 0.377 32.810 32.500 -0.112 0.000 1.203 156 K HN 0.844 nan 8.250 nan 0.000 0.446 157 G N 2.665 111.435 108.800 -0.049 0.000 2.225 157 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.267 157 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.267 157 G C 0.150 175.033 174.900 -0.029 0.000 1.024 157 G CA 0.476 45.552 45.100 -0.040 0.000 0.784 157 G HN 0.789 nan 8.290 nan 0.000 0.507 158 S N -1.954 113.734 115.700 -0.020 0.000 3.239 158 S HA -0.154 4.313 4.470 -0.004 0.000 0.274 158 S C -0.227 174.381 174.600 0.014 0.000 1.320 158 S CA 0.668 58.866 58.200 -0.004 0.000 0.848 158 S CB -1.404 61.792 63.200 -0.008 0.000 1.075 158 S HN 1.242 nan 8.310 nan 0.000 0.699 159 N N -0.160 118.550 118.700 0.017 0.000 2.369 159 N HA 0.419 5.156 4.740 -0.004 0.000 0.287 159 N C -1.881 173.660 175.510 0.053 0.000 1.067 159 N CA -0.227 52.839 53.050 0.026 0.000 0.888 159 N CB 1.651 40.124 38.487 -0.024 0.000 1.616 159 N HN 0.292 nan 8.380 nan 0.000 0.482 160 Y N 4.043 124.335 120.300 -0.013 0.000 2.787 160 Y HA 0.427 4.974 4.550 -0.004 0.000 0.352 160 Y C -2.272 173.656 175.900 0.046 0.000 1.027 160 Y CA -1.550 56.568 58.100 0.030 0.000 1.219 160 Y CB 0.983 39.517 38.460 0.123 0.000 1.110 160 Y HN 0.389 nan 8.280 nan 0.000 0.614 161 P HA 0.033 nan 4.420 nan 0.000 0.272 161 P C -0.540 176.880 177.300 0.200 0.000 1.230 161 P CA -0.144 62.980 63.100 0.039 0.000 0.788 161 P CB 0.857 32.499 31.700 -0.096 0.000 0.949 162 V N 0.929 120.961 119.914 0.197 0.000 2.681 162 V HA 0.101 4.218 4.120 -0.004 0.000 0.306 162 V C 0.891 177.129 176.094 0.240 0.000 1.077 162 V CA 0.379 62.804 62.300 0.209 0.000 1.224 162 V CB -0.865 31.057 31.823 0.165 0.000 0.879 162 V HN 0.679 nan 8.190 nan 0.000 0.494 163 A N 6.274 129.213 122.820 0.198 0.000 2.252 163 A HA 0.617 4.935 4.320 -0.004 0.000 0.309 163 A C 0.051 177.788 177.584 0.256 0.000 1.285 163 A CA -0.653 51.485 52.037 0.168 0.000 0.900 163 A CB 0.274 19.135 19.000 -0.231 0.000 1.157 163 A HN 0.861 nan 8.150 nan 0.000 0.536 164 K N 1.460 122.045 120.400 0.310 0.000 2.345 164 K HA 0.664 4.981 4.320 -0.004 0.000 0.255 164 K C -0.246 176.468 176.600 0.190 0.000 0.934 164 K CA -0.419 56.009 56.287 0.236 0.000 0.801 164 K CB 2.498 35.083 32.500 0.141 0.000 1.137 164 K HN 0.823 nan 8.250 nan 0.000 0.424 165 G N 0.799 109.737 108.800 0.229 0.000 2.734 165 G HA2 0.448 4.405 3.960 -0.004 0.000 0.293 165 G HA3 0.448 4.405 3.960 -0.004 0.000 0.293 165 G C -1.156 173.874 174.900 0.217 0.000 1.422 165 G CA -0.551 44.613 45.100 0.107 0.000 1.177 165 G HN 0.512 nan 8.290 nan 0.000 0.565 166 S N 0.361 116.129 115.700 0.113 0.000 2.632 166 S HA 0.848 5.316 4.470 -0.004 0.000 0.289 166 S C -1.481 173.225 174.600 0.176 0.000 1.115 166 S CA -1.042 57.230 58.200 0.119 0.000 0.889 166 S CB 2.411 65.630 63.200 0.033 0.000 1.116 166 S HN 1.483 nan 8.310 nan 0.000 0.486 167 Y N 1.490 121.800 120.300 0.017 0.000 2.330 167 Y HA 0.512 5.059 4.550 -0.004 0.000 0.324 167 Y C -1.214 174.691 175.900 0.009 0.000 1.093 167 Y CA -0.802 57.307 58.100 0.016 0.000 1.103 167 Y CB 1.283 39.769 38.460 0.043 0.000 1.183 167 Y HN 0.875 nan 8.280 nan 0.000 0.433 168 N N 4.505 122.844 118.700 -0.601 0.000 2.430 168 N HA 0.067 4.804 4.740 -0.004 0.000 0.265 168 N C -0.723 174.174 175.510 -1.023 0.000 1.100 168 N CA 0.063 52.782 53.050 -0.552 0.000 0.961 168 N CB 0.537 38.885 38.487 -0.232 0.000 1.075 168 N HN 0.730 nan 8.380 nan 0.000 0.478 169 N N 2.426 120.731 118.700 -0.658 0.000 2.549 169 N HA -0.013 4.724 4.740 -0.004 0.000 0.267 169 N C 0.180 175.474 175.510 -0.359 0.000 1.182 169 N CA 0.034 52.803 53.050 -0.470 0.000 1.019 169 N CB -0.133 38.251 38.487 -0.172 0.000 1.380 169 N HN 0.570 nan 8.380 nan 0.000 0.505 170 T N -1.461 112.946 114.554 -0.246 0.000 3.145 170 T HA 0.009 4.357 4.350 -0.004 0.000 0.255 170 T C 1.447 176.050 174.700 -0.162 0.000 1.039 170 T CA 0.148 62.181 62.100 -0.112 0.000 0.928 170 T CB -0.364 68.587 68.868 0.138 0.000 1.029 170 T HN 0.300 nan 8.240 nan 0.000 0.554 171 S N 0.853 116.458 115.700 -0.159 0.000 2.555 171 S HA 0.315 4.783 4.470 -0.004 0.000 0.230 171 S C 2.072 176.581 174.600 -0.153 0.000 0.978 171 S CA 0.437 58.593 58.200 -0.073 0.000 0.934 171 S CB -0.948 62.254 63.200 0.003 0.000 0.766 171 S HN 1.254 nan 8.310 nan 0.000 0.533 172 G N 0.067 108.628 108.800 -0.398 0.000 2.148 172 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.254 172 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.254 172 G C -0.217 174.547 174.900 -0.226 0.000 0.981 172 G CA 0.395 45.286 45.100 -0.349 0.000 0.670 172 G HN 0.636 nan 8.290 nan 0.000 0.528 173 E N -0.671 119.403 120.200 -0.209 0.000 2.390 173 E HA 0.335 4.683 4.350 -0.004 0.000 0.277 173 E C -0.098 176.446 176.600 -0.093 0.000 0.939 173 E CA -0.882 55.457 56.400 -0.102 0.000 0.769 173 E CB 1.254 30.951 29.700 -0.005 0.000 1.251 173 E HN 0.297 nan 8.360 nan 0.000 0.450 174 Q N 1.365 121.141 119.800 -0.040 0.000 2.354 174 Q HA 0.033 4.370 4.340 -0.004 0.000 0.310 174 Q C -0.531 175.497 176.000 0.047 0.000 1.104 174 Q CA 1.000 56.809 55.803 0.010 0.000 0.968 174 Q CB 0.598 29.367 28.738 0.053 0.000 1.251 174 Q HN 0.366 nan 8.270 nan 0.000 0.411 175 M N 3.539 123.194 119.600 0.091 0.000 2.259 175 M HA 0.280 4.757 4.480 -0.004 0.000 0.304 175 M C -1.616 174.812 176.300 0.214 0.000 1.019 175 M CA -1.052 54.326 55.300 0.129 0.000 0.922 175 M CB 1.130 33.811 32.600 0.135 0.000 1.600 175 M HN 0.548 nan 8.290 nan 0.000 0.433 176 L N 7.156 128.533 121.223 0.256 0.000 2.315 176 L HA 0.539 4.877 4.340 -0.004 0.000 0.283 176 L C -1.529 175.591 176.870 0.417 0.000 1.089 176 L CA 0.438 55.491 54.840 0.355 0.000 0.833 176 L CB 0.227 42.473 42.059 0.311 0.000 1.170 176 L HN 0.641 nan 8.230 nan 0.000 0.442 177 I N 6.275 127.122 120.570 0.463 0.000 2.509 177 I HA 0.441 4.609 4.170 -0.004 0.000 0.293 177 I C -0.518 175.969 176.117 0.617 0.000 1.020 177 I CA -0.601 60.992 61.300 0.488 0.000 1.088 177 I CB 1.919 40.194 38.000 0.458 0.000 1.267 177 I HN 0.527 nan 8.210 nan 0.000 0.430 178 I N 4.659 125.561 120.570 0.553 0.000 2.569 178 I HA 0.477 4.645 4.170 -0.004 0.000 0.296 178 I C -1.087 175.341 176.117 0.518 0.000 1.028 178 I CA -0.517 61.062 61.300 0.464 0.000 1.082 178 I CB 1.941 40.119 38.000 0.296 0.000 1.264 178 I HN 0.693 nan 8.210 nan 0.000 0.429 179 W N 4.113 125.548 121.300 0.225 0.000 3.038 179 W HA 0.908 5.566 4.660 -0.004 0.000 0.347 179 W C -0.929 175.616 176.519 0.043 0.000 1.219 179 W CA -0.939 56.483 57.345 0.128 0.000 1.142 179 W CB 1.015 30.572 29.460 0.161 0.000 1.484 179 W HN 0.577 nan 8.180 nan 0.000 0.586 180 G N 0.120 108.893 108.800 -0.045 0.000 2.672 180 G HA2 0.645 4.603 3.960 -0.004 0.000 0.292 180 G HA3 0.645 4.603 3.960 -0.004 0.000 0.292 180 G C -2.377 172.318 174.900 -0.342 0.000 1.375 180 G CA -1.074 43.683 45.100 -0.572 0.000 0.890 180 G HN 0.674 nan 8.290 nan 0.000 0.476 181 V N 1.139 120.764 119.914 -0.481 0.000 2.487 181 V HA 0.362 4.479 4.120 -0.004 0.000 0.298 181 V C -0.378 175.355 176.094 -0.603 0.000 1.028 181 V CA -0.855 61.198 62.300 -0.413 0.000 0.860 181 V CB 1.504 33.128 31.823 -0.332 0.000 0.991 181 V HN 0.849 nan 8.190 nan 0.000 0.427 182 H N 5.259 123.999 119.070 -0.549 0.000 2.668 182 H HA 0.329 4.882 4.556 -0.004 0.000 0.303 182 H C -0.944 174.171 175.328 -0.354 0.000 1.074 182 H CA -0.660 55.123 56.048 -0.442 0.000 1.406 182 H CB 0.670 30.294 29.762 -0.231 0.000 1.442 182 H HN 0.659 nan 8.280 nan 0.000 0.482 183 H N 6.891 125.718 119.070 -0.405 0.000 2.685 183 H HA 0.212 4.765 4.556 -0.004 0.000 0.286 183 H C -2.230 172.856 175.328 -0.404 0.000 1.102 183 H CA -2.255 53.606 56.048 -0.311 0.000 1.254 183 H CB 0.926 30.601 29.762 -0.145 0.000 1.397 183 H HN 0.571 nan 8.280 nan 0.000 0.473 184 P HA -0.043 nan 4.420 nan 0.000 0.271 184 P C 1.011 178.322 177.300 0.018 0.000 1.238 184 P CA 0.029 63.074 63.100 -0.092 0.000 0.794 184 P CB 1.191 32.930 31.700 0.065 0.000 0.959 185 N N -0.075 118.667 118.700 0.069 0.000 2.395 185 N HA -0.044 4.693 4.740 -0.004 0.000 0.175 185 N C -0.426 175.113 175.510 0.047 0.000 1.029 185 N CA 0.592 53.679 53.050 0.062 0.000 0.897 185 N CB 0.120 38.654 38.487 0.078 0.000 0.991 185 N HN 0.509 nan 8.380 nan 0.000 0.441 186 D N -2.722 117.711 120.400 0.054 0.000 2.639 186 D HA 0.088 4.726 4.640 -0.004 0.000 0.271 186 D C 0.157 176.487 176.300 0.050 0.000 1.254 186 D CA -0.713 53.313 54.000 0.043 0.000 0.810 186 D CB 0.412 41.235 40.800 0.038 0.000 1.351 186 D HN -0.084 nan 8.370 nan 0.000 0.427 187 E N -0.550 119.674 120.200 0.040 0.000 2.153 187 E HA -0.171 4.176 4.350 -0.004 0.000 0.194 187 E C 1.023 177.650 176.600 0.045 0.000 0.988 187 E CA 1.553 57.979 56.400 0.043 0.000 0.811 187 E CB -0.003 29.716 29.700 0.032 0.000 0.746 187 E HN 0.554 nan 8.360 nan 0.000 0.466 188 T N 0.645 115.221 114.554 0.037 0.000 2.746 188 T HA -0.188 4.160 4.350 -0.004 0.000 0.267 188 T C 1.695 176.413 174.700 0.030 0.000 1.039 188 T CA 1.472 63.589 62.100 0.028 0.000 1.142 188 T CB -0.214 68.667 68.868 0.022 0.000 0.866 188 T HN 0.333 nan 8.240 nan 0.000 0.444 189 E N 0.737 120.966 120.200 0.048 0.000 2.077 189 E HA -0.265 4.083 4.350 -0.004 0.000 0.193 189 E C 2.306 178.947 176.600 0.069 0.000 0.989 189 E CA 1.275 57.712 56.400 0.062 0.000 0.800 189 E CB -0.104 29.662 29.700 0.109 0.000 0.746 189 E HN 0.364 nan 8.360 nan 0.000 0.452 190 Q N 0.916 120.785 119.800 0.115 0.000 2.112 190 Q HA -0.193 4.145 4.340 -0.004 0.000 0.206 190 Q C 2.014 178.094 176.000 0.132 0.000 0.987 190 Q CA 1.954 57.874 55.803 0.196 0.000 0.858 190 Q CB -0.064 28.767 28.738 0.154 0.000 0.905 190 Q HN 0.213 nan 8.270 nan 0.000 0.420 191 R N -0.864 119.669 120.500 0.055 0.000 2.062 191 R HA -0.023 4.314 4.340 -0.004 0.000 0.226 191 R C 2.292 178.573 176.300 -0.031 0.000 1.125 191 R CA 1.680 57.794 56.100 0.024 0.000 0.966 191 R CB -0.380 29.932 30.300 0.021 0.000 0.861 191 R HN 0.498 nan 8.270 nan 0.000 0.433 192 T N -0.488 114.032 114.554 -0.057 0.000 3.051 192 T HA -0.002 4.345 4.350 -0.004 0.000 0.269 192 T C 1.765 176.344 174.700 -0.201 0.000 1.127 192 T CA 0.766 62.807 62.100 -0.098 0.000 1.107 192 T CB -0.006 68.815 68.868 -0.079 0.000 0.898 192 T HN 0.121 nan 8.240 nan 0.000 0.517 193 L N -1.833 119.197 121.223 -0.323 0.000 2.425 193 L HA 0.321 4.658 4.340 -0.004 0.000 0.215 193 L C 1.215 177.626 176.870 -0.764 0.000 1.065 193 L CA 0.522 54.934 54.840 -0.713 0.000 0.842 193 L CB 0.318 41.710 42.059 -1.112 0.000 1.033 193 L HN 0.248 nan 8.230 nan 0.000 0.474 194 Y N -2.716 117.561 120.300 -0.038 0.000 2.666 194 Y HA 0.181 4.729 4.550 -0.004 0.000 0.260 194 Y C 1.292 177.144 175.900 -0.081 0.000 1.089 194 Y CA -0.478 57.543 58.100 -0.131 0.000 1.246 194 Y CB 0.639 38.909 38.460 -0.316 0.000 1.353 194 Y HN -0.087 nan 8.280 nan 0.000 0.558 195 Q N -0.011 119.832 119.800 0.072 0.000 1.970 195 Q HA -0.293 4.044 4.340 -0.004 0.000 0.173 195 Q C -0.388 175.644 176.000 0.054 0.000 2.933 195 Q CA 2.189 58.029 55.803 0.061 0.000 0.186 195 Q CB -1.554 27.235 28.738 0.085 0.000 0.204 195 Q HN 0.664 nan 8.270 nan 0.000 0.365 196 N N -0.064 118.663 118.700 0.045 0.000 2.399 196 N HA 0.254 4.991 4.740 -0.004 0.000 0.250 196 N C 1.157 176.678 175.510 0.019 0.000 1.272 196 N CA 0.397 53.461 53.050 0.023 0.000 0.928 196 N CB 0.643 39.129 38.487 -0.002 0.000 1.158 196 N HN 0.097 nan 8.380 nan 0.000 0.463 197 V N -1.080 118.847 119.914 0.020 0.000 3.090 197 V HA 0.263 4.380 4.120 -0.004 0.000 0.237 197 V C 1.254 177.359 176.094 0.018 0.000 1.209 197 V CA 0.360 62.675 62.300 0.025 0.000 1.209 197 V CB -0.086 31.755 31.823 0.030 0.000 0.971 197 V HN 0.797 nan 8.190 nan 0.000 0.477 198 G N 3.030 111.846 108.800 0.027 0.000 3.506 198 G HA2 0.409 4.366 3.960 -0.004 0.000 0.268 198 G HA3 0.409 4.366 3.960 -0.004 0.000 0.268 198 G C 0.387 175.326 174.900 0.065 0.000 0.959 198 G CA 0.526 45.652 45.100 0.043 0.000 1.823 198 G HN 0.489 nan 8.290 nan 0.000 0.615 199 T N -1.105 113.455 114.554 0.011 0.000 2.862 199 T HA 0.726 5.073 4.350 -0.004 0.000 0.276 199 T C -0.306 174.427 174.700 0.055 0.000 0.974 199 T CA -0.701 61.370 62.100 -0.049 0.000 0.966 199 T CB 1.454 70.176 68.868 -0.244 0.000 1.072 199 T HN 0.704 nan 8.240 nan 0.000 0.538 200 Y N -2.316 117.941 120.300 -0.072 0.000 2.609 200 Y HA 0.726 5.273 4.550 -0.004 0.000 0.336 200 Y C -1.847 174.030 175.900 -0.039 0.000 1.129 200 Y CA -1.660 56.416 58.100 -0.041 0.000 1.040 200 Y CB 0.878 39.331 38.460 -0.011 0.000 1.310 200 Y HN 0.531 nan 8.280 nan 0.000 0.460 201 V N 2.194 122.180 119.914 0.120 0.000 2.487 201 V HA 0.622 4.739 4.120 -0.004 0.000 0.298 201 V C -0.746 175.469 176.094 0.203 0.000 1.028 201 V CA -0.472 61.878 62.300 0.085 0.000 0.860 201 V CB 1.629 33.487 31.823 0.059 0.000 0.991 201 V HN 0.841 nan 8.190 nan 0.000 0.427 202 S N 3.554 119.367 115.700 0.187 0.000 2.532 202 S HA 0.818 5.285 4.470 -0.004 0.000 0.299 202 S C -0.972 173.596 174.600 -0.054 0.000 1.105 202 S CA -0.420 57.853 58.200 0.122 0.000 1.018 202 S CB 1.570 64.893 63.200 0.205 0.000 1.021 202 S HN 0.473 nan 8.310 nan 0.000 0.483 203 V N 3.188 122.986 119.914 -0.193 0.000 2.588 203 V HA 0.882 4.999 4.120 -0.004 0.000 0.304 203 V C 0.441 176.323 176.094 -0.353 0.000 1.042 203 V CA -0.528 61.480 62.300 -0.488 0.000 0.877 203 V CB 1.745 32.997 31.823 -0.951 0.000 0.996 203 V HN 0.941 nan 8.190 nan 0.000 0.425 204 G N 1.912 110.486 108.800 -0.377 0.000 2.667 204 G HA2 0.826 4.784 3.960 -0.004 0.000 0.298 204 G HA3 0.826 4.784 3.960 -0.004 0.000 0.298 204 G C -0.624 174.145 174.900 -0.219 0.000 1.377 204 G CA 0.085 45.047 45.100 -0.230 0.000 0.964 204 G HN 0.909 nan 8.290 nan 0.000 0.493 205 T N -2.646 111.827 114.554 -0.135 0.000 2.618 205 T HA 0.495 4.843 4.350 -0.004 0.000 0.286 205 T C 1.261 175.930 174.700 -0.052 0.000 1.027 205 T CA 0.251 62.296 62.100 -0.091 0.000 1.063 205 T CB 1.012 69.839 68.868 -0.068 0.000 1.440 205 T HN 0.308 nan 8.240 nan 0.000 0.505 206 S N -0.102 115.582 115.700 -0.027 0.000 2.447 206 S HA 0.040 4.508 4.470 -0.004 0.000 0.233 206 S C 1.531 176.126 174.600 -0.008 0.000 1.006 206 S CA 1.373 59.565 58.200 -0.012 0.000 0.957 206 S CB -0.502 62.700 63.200 0.004 0.000 0.773 206 S HN 0.793 nan 8.310 nan 0.000 0.507 207 T N 0.493 115.043 114.554 -0.008 0.000 3.019 207 T HA 0.328 4.675 4.350 -0.004 0.000 0.247 207 T C 0.012 174.707 174.700 -0.008 0.000 0.992 207 T CA -0.216 61.884 62.100 -0.000 0.000 1.036 207 T CB 0.116 68.992 68.868 0.013 0.000 1.063 207 T HN 0.124 nan 8.240 nan 0.000 0.476 208 L N 3.099 124.311 121.223 -0.019 0.000 2.275 208 L HA 0.649 4.987 4.340 -0.004 0.000 0.288 208 L C -0.787 176.058 176.870 -0.042 0.000 1.046 208 L CA -0.387 54.440 54.840 -0.020 0.000 0.805 208 L CB 0.968 43.018 42.059 -0.015 0.000 1.193 208 L HN -0.021 nan 8.230 nan 0.000 0.426 209 N N 4.423 123.109 118.700 -0.022 0.000 2.461 209 N HA 0.491 5.228 4.740 -0.004 0.000 0.284 209 N C -1.648 173.861 175.510 -0.001 0.000 1.049 209 N CA -0.574 52.459 53.050 -0.029 0.000 0.889 209 N CB 1.086 39.559 38.487 -0.023 0.000 1.365 209 N HN 0.633 nan 8.380 nan 0.000 0.499 210 K N 2.414 122.813 120.400 -0.002 0.000 2.550 210 K HA 0.430 4.747 4.320 -0.004 0.000 0.252 210 K C -1.560 175.072 176.600 0.054 0.000 0.943 210 K CA -0.687 55.632 56.287 0.053 0.000 0.806 210 K CB 1.437 34.023 32.500 0.144 0.000 1.289 210 K HN 0.514 nan 8.250 nan 0.000 0.435 211 R N 2.654 123.194 120.500 0.066 0.000 2.435 211 R HA 0.370 4.707 4.340 -0.004 0.000 0.308 211 R C -1.292 175.071 176.300 0.106 0.000 0.975 211 R CA -0.365 55.785 56.100 0.083 0.000 0.867 211 R CB 1.557 31.869 30.300 0.020 0.000 1.171 211 R HN 0.644 nan 8.270 nan 0.000 0.470 212 S N 1.608 117.396 115.700 0.147 0.000 2.617 212 S HA 0.454 4.921 4.470 -0.004 0.000 0.283 212 S C -0.253 174.423 174.600 0.126 0.000 1.189 212 S CA -0.645 57.634 58.200 0.132 0.000 1.036 212 S CB 1.819 65.107 63.200 0.147 0.000 1.014 212 S HN 0.672 nan 8.310 nan 0.000 0.522 213 T N -0.400 114.217 114.554 0.106 0.000 2.887 213 T HA 0.642 4.989 4.350 -0.004 0.000 0.288 213 T C -3.216 171.547 174.700 0.106 0.000 1.021 213 T CA -2.524 59.632 62.100 0.092 0.000 1.000 213 T CB 1.040 69.954 68.868 0.076 0.000 1.034 213 T HN 0.188 nan 8.240 nan 0.000 0.467 214 P HA 0.318 nan 4.420 nan 0.000 0.271 214 P C -0.823 176.574 177.300 0.163 0.000 1.216 214 P CA -0.240 62.966 63.100 0.177 0.000 0.771 214 P CB 0.251 31.968 31.700 0.029 0.000 0.864 215 D N 2.860 123.357 120.400 0.161 0.000 2.524 215 D HA 0.212 4.849 4.640 -0.004 0.000 0.222 215 D C 0.184 176.446 176.300 -0.063 0.000 1.142 215 D CA -0.044 53.889 54.000 -0.112 0.000 0.973 215 D CB -0.355 40.205 40.800 -0.401 0.000 1.025 215 D HN 0.244 nan 8.370 nan 0.000 0.519 216 I N 1.864 122.435 120.570 0.001 0.000 2.494 216 I HA 0.337 4.505 4.170 -0.004 0.000 0.289 216 I C 0.615 176.728 176.117 -0.006 0.000 1.106 216 I CA 0.039 61.345 61.300 0.010 0.000 1.369 216 I CB 0.280 38.296 38.000 0.027 0.000 1.410 216 I HN 0.212 nan 8.210 nan 0.000 0.523 217 A N 4.511 127.326 122.820 -0.008 0.000 2.602 217 A HA 0.693 5.010 4.320 -0.004 0.000 0.290 217 A C -0.506 177.080 177.584 0.004 0.000 1.114 217 A CA -0.568 51.463 52.037 -0.009 0.000 0.683 217 A CB 1.503 20.485 19.000 -0.029 0.000 1.281 217 A HN 0.447 nan 8.150 nan 0.000 0.416 218 T N 1.561 116.118 114.554 0.005 0.000 2.817 218 T HA 0.600 4.947 4.350 -0.004 0.000 0.293 218 T C -0.078 174.627 174.700 0.009 0.000 0.964 218 T CA 0.026 62.133 62.100 0.011 0.000 1.085 218 T CB 0.126 69.001 68.868 0.011 0.000 0.921 218 T HN 0.598 nan 8.240 nan 0.000 0.502 219 R N 2.667 123.176 120.500 0.015 0.000 2.774 219 R HA 0.548 4.885 4.340 -0.004 0.000 0.272 219 R C -2.880 173.429 176.300 0.016 0.000 1.000 219 R CA -2.076 54.032 56.100 0.014 0.000 0.906 219 R CB 0.443 30.754 30.300 0.018 0.000 1.227 219 R HN 0.364 nan 8.270 nan 0.000 0.468 220 P HA 0.091 nan 4.420 nan 0.000 0.272 220 P C -0.997 176.311 177.300 0.012 0.000 1.230 220 P CA -0.403 62.705 63.100 0.012 0.000 0.788 220 P CB 0.525 32.232 31.700 0.011 0.000 0.949 221 K N 0.529 120.933 120.400 0.008 0.000 2.276 221 K HA 0.390 4.707 4.320 -0.004 0.000 0.283 221 K C -0.769 175.830 176.600 -0.003 0.000 1.044 221 K CA -0.561 55.727 56.287 0.002 0.000 0.944 221 K CB 0.732 33.232 32.500 -0.000 0.000 1.012 221 K HN 0.139 nan 8.250 nan 0.000 0.472 222 V N 4.278 124.184 119.914 -0.012 0.000 2.409 222 V HA 0.086 4.203 4.120 -0.004 0.000 0.291 222 V C -0.206 175.865 176.094 -0.038 0.000 1.020 222 V CA -0.915 61.377 62.300 -0.013 0.000 0.848 222 V CB 1.243 33.067 31.823 0.001 0.000 0.990 222 V HN 0.873 nan 8.190 nan 0.000 0.430 223 N N 3.905 122.588 118.700 -0.028 0.000 2.721 223 N HA -0.214 4.523 4.740 -0.004 0.000 0.249 223 N C 1.133 176.612 175.510 -0.050 0.000 1.072 223 N CA 1.549 54.576 53.050 -0.039 0.000 0.710 223 N CB -1.234 37.222 38.487 -0.052 0.000 0.993 223 N HN 1.564 nan 8.380 nan 0.000 0.547 224 G N -1.744 107.035 108.800 -0.034 0.000 2.148 224 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.254 224 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.254 224 G C -0.152 174.728 174.900 -0.034 0.000 0.981 224 G CA 0.554 45.639 45.100 -0.026 0.000 0.670 224 G HN 0.451 nan 8.290 nan 0.000 0.528 225 L N -0.268 120.918 121.223 -0.062 0.000 2.362 225 L HA 0.652 4.989 4.340 -0.004 0.000 0.275 225 L C 1.488 178.345 176.870 -0.022 0.000 0.998 225 L CA -0.218 54.580 54.840 -0.071 0.000 0.820 225 L CB 1.912 43.826 42.059 -0.243 0.000 1.270 225 L HN 0.084 nan 8.230 nan 0.000 0.415 226 G N 0.707 109.523 108.800 0.025 0.000 2.744 226 G HA2 -0.025 3.932 3.960 -0.004 0.000 0.211 226 G HA3 -0.025 3.932 3.960 -0.004 0.000 0.211 226 G C 0.615 175.559 174.900 0.073 0.000 1.146 226 G CA 0.233 45.358 45.100 0.042 0.000 0.787 226 G HN 0.581 nan 8.290 nan 0.000 0.534 227 S N 0.096 115.871 115.700 0.125 0.000 2.645 227 S HA 0.766 5.233 4.470 -0.004 0.000 0.266 227 S C -0.144 174.611 174.600 0.258 0.000 1.258 227 S CA -0.602 57.716 58.200 0.198 0.000 0.990 227 S CB 1.689 65.114 63.200 0.374 0.000 0.967 227 S HN 0.170 nan 8.310 nan 0.000 0.556 228 R N -0.322 120.351 120.500 0.289 0.000 2.739 228 R HA 0.472 4.809 4.340 -0.004 0.000 0.271 228 R C -1.346 175.104 176.300 0.249 0.000 1.010 228 R CA -0.593 55.697 56.100 0.317 0.000 0.897 228 R CB 1.802 32.233 30.300 0.219 0.000 1.236 228 R HN 0.687 nan 8.270 nan 0.000 0.466 229 M N 1.364 121.075 119.600 0.185 0.000 2.190 229 M HA 0.304 4.781 4.480 -0.004 0.000 0.312 229 M C -0.343 175.757 176.300 -0.334 0.000 0.990 229 M CA -0.404 54.766 55.300 -0.215 0.000 0.927 229 M CB 2.392 34.777 32.600 -0.359 0.000 1.571 229 M HN 0.427 nan 8.290 nan 0.000 0.427 230 E N 3.891 123.805 120.200 -0.477 0.000 2.081 230 E HA 0.416 4.763 4.350 -0.004 0.000 0.276 230 E C -1.650 174.578 176.600 -0.619 0.000 0.950 230 E CA -0.393 55.812 56.400 -0.325 0.000 0.776 230 E CB 0.906 30.577 29.700 -0.049 0.000 1.094 230 E HN 0.449 nan 8.360 nan 0.000 0.402 231 F N 2.086 121.748 119.950 -0.480 0.000 2.399 231 F HA 0.379 4.903 4.527 -0.004 0.000 0.334 231 F C 0.585 175.854 175.800 -0.884 0.000 1.097 231 F CA -0.340 57.186 58.000 -0.791 0.000 1.076 231 F CB 1.967 40.283 39.000 -1.139 0.000 1.162 231 F HN 0.293 nan 8.300 nan 0.000 0.495 232 S N 2.002 117.182 115.700 -0.866 0.000 2.671 232 S HA 0.604 5.071 4.470 -0.004 0.000 0.299 232 S C -1.526 172.605 174.600 -0.782 0.000 1.116 232 S CA -0.742 56.933 58.200 -0.875 0.000 0.912 232 S CB 2.134 64.639 63.200 -1.157 0.000 1.130 232 S HN 0.700 nan 8.310 nan 0.000 0.501 233 W N -0.040 120.964 121.300 -0.494 0.000 3.075 233 W HA 0.764 5.422 4.660 -0.005 0.000 0.334 233 W C -1.425 175.228 176.519 0.223 0.000 1.243 233 W CA -0.664 56.659 57.345 -0.037 0.000 1.170 233 W CB 0.898 30.474 29.460 0.193 0.000 1.452 233 W HN 0.682 nan 8.180 nan 0.000 0.572 234 T N 1.102 116.024 114.554 0.614 0.000 2.840 234 T HA 0.494 4.841 4.350 -0.004 0.000 0.317 234 T C -1.707 173.292 174.700 0.498 0.000 1.401 234 T CA -0.657 61.670 62.100 0.378 0.000 1.028 234 T CB 1.557 70.617 68.868 0.321 0.000 1.317 234 T HN 0.469 nan 8.240 nan 0.000 0.495 235 L N 3.786 125.232 121.223 0.373 0.000 2.261 235 L HA 0.477 4.814 4.340 -0.004 0.000 0.289 235 L C -0.437 176.553 176.870 0.199 0.000 1.059 235 L CA -0.904 54.124 54.840 0.313 0.000 0.816 235 L CB 1.063 43.300 42.059 0.296 0.000 1.191 235 L HN 0.475 nan 8.230 nan 0.000 0.431 236 L N 4.329 125.664 121.223 0.186 0.000 2.325 236 L HA 0.256 4.593 4.340 -0.004 0.000 0.284 236 L C 0.145 177.056 176.870 0.068 0.000 1.089 236 L CA 0.082 54.994 54.840 0.119 0.000 0.836 236 L CB 0.319 42.464 42.059 0.144 0.000 1.184 236 L HN 0.426 nan 8.230 nan 0.000 0.444 237 D N 4.141 124.566 120.400 0.042 0.000 2.362 237 D HA 0.089 4.726 4.640 -0.004 0.000 0.238 237 D C 0.378 176.635 176.300 -0.072 0.000 1.212 237 D CA 0.313 54.318 54.000 0.007 0.000 0.902 237 D CB 0.479 41.296 40.800 0.029 0.000 1.180 237 D HN 0.493 nan 8.370 nan 0.000 0.445 238 M N 0.557 120.063 119.600 -0.158 0.000 2.252 238 M HA -0.021 4.456 4.480 -0.004 0.000 0.348 238 M C 0.119 176.228 176.300 -0.319 0.000 1.334 238 M CA 0.671 55.688 55.300 -0.472 0.000 1.071 238 M CB 0.025 32.245 32.600 -0.634 0.000 1.763 238 M HN 0.608 nan 8.290 nan 0.000 0.452 239 W N -0.435 120.845 121.300 -0.034 0.000 2.303 239 W HA -0.241 4.416 4.660 -0.004 0.000 0.267 239 W C 0.016 176.495 176.519 -0.066 0.000 1.054 239 W CA 0.101 57.412 57.345 -0.057 0.000 0.501 239 W CB -1.555 27.883 29.460 -0.036 0.000 2.076 239 W HN 0.559 nan 8.180 nan 0.000 1.317 240 D N 0.030 120.466 120.400 0.060 0.000 2.268 240 D HA 0.570 5.207 4.640 -0.004 0.000 0.249 240 D C 0.130 176.403 176.300 -0.046 0.000 1.008 240 D CA 0.017 54.030 54.000 0.021 0.000 0.939 240 D CB 1.410 42.221 40.800 0.018 0.000 1.170 240 D HN -0.163 nan 8.370 nan 0.000 0.468 241 T N 1.647 116.172 114.554 -0.049 0.000 2.885 241 T HA 0.494 4.841 4.350 -0.004 0.000 0.285 241 T C -0.430 174.223 174.700 -0.079 0.000 1.019 241 T CA -0.536 61.516 62.100 -0.080 0.000 1.010 241 T CB 0.778 69.603 68.868 -0.071 0.000 1.022 241 T HN 0.333 nan 8.240 nan 0.000 0.466 242 I N 3.084 123.606 120.570 -0.081 0.000 2.404 242 I HA 0.458 4.625 4.170 -0.004 0.000 0.293 242 I C -0.952 175.006 176.117 -0.264 0.000 0.992 242 I CA -0.765 60.415 61.300 -0.200 0.000 1.149 242 I CB 0.963 38.839 38.000 -0.208 0.000 1.315 242 I HN 0.460 nan 8.210 nan 0.000 0.446 243 N N 7.532 126.007 118.700 -0.375 0.000 2.407 243 N HA 0.388 5.125 4.740 -0.004 0.000 0.277 243 N C -1.511 173.743 175.510 -0.427 0.000 0.995 243 N CA -0.231 52.656 53.050 -0.272 0.000 0.903 243 N CB 1.645 40.051 38.487 -0.135 0.000 1.218 243 N HN 0.347 nan 8.380 nan 0.000 0.487 244 F N 0.726 120.661 119.950 -0.025 0.000 2.421 244 F HA 0.379 4.903 4.527 -0.005 0.000 0.337 244 F C 0.826 176.649 175.800 0.038 0.000 1.105 244 F CA -0.533 57.447 58.000 -0.033 0.000 1.049 244 F CB 1.712 40.725 39.000 0.021 0.000 1.139 244 F HN 0.274 nan 8.300 nan 0.000 0.479 245 E N 1.744 122.068 120.200 0.206 0.000 2.304 245 E HA 0.530 4.878 4.350 -0.004 0.000 0.277 245 E C -1.769 174.891 176.600 0.100 0.000 0.898 245 E CA -0.479 56.029 56.400 0.180 0.000 0.764 245 E CB 2.041 31.858 29.700 0.196 0.000 1.216 245 E HN 0.563 nan 8.360 nan 0.000 0.419 246 S N 1.510 117.190 115.700 -0.033 0.000 2.535 246 S HA 0.243 4.711 4.470 -0.004 0.000 0.272 246 S C -0.046 174.389 174.600 -0.274 0.000 1.149 246 S CA -0.081 57.933 58.200 -0.309 0.000 0.888 246 S CB 1.410 64.510 63.200 -0.167 0.000 1.110 246 S HN 0.582 nan 8.310 nan 0.000 0.463 247 T N 0.483 114.658 114.554 -0.631 0.000 3.122 247 T HA 0.598 4.945 4.350 -0.004 0.000 0.250 247 T C 0.869 175.257 174.700 -0.518 0.000 1.067 247 T CA 0.301 62.220 62.100 -0.302 0.000 0.966 247 T CB -0.163 68.527 68.868 -0.297 0.000 1.002 247 T HN 1.489 nan 8.240 nan 0.000 0.542 248 G N 0.639 109.046 108.800 -0.655 0.000 2.350 248 G HA2 0.307 4.264 3.960 -0.004 0.000 0.305 248 G HA3 0.307 4.264 3.960 -0.004 0.000 0.305 248 G C -0.348 174.042 174.900 -0.850 0.000 1.479 248 G CA -0.399 44.036 45.100 -1.109 0.000 0.949 248 G HN 0.010 nan 8.290 nan 0.000 0.651 249 N N -2.286 115.680 118.700 -1.224 0.000 2.948 249 N HA -0.181 4.556 4.740 -0.004 0.000 0.239 249 N C 0.379 175.688 175.510 -0.334 0.000 0.954 249 N CA 1.083 53.642 53.050 -0.818 0.000 0.941 249 N CB -0.673 37.447 38.487 -0.611 0.000 1.101 249 N HN 1.024 nan 8.380 nan 0.000 0.579 250 L N 2.563 123.642 121.223 -0.241 0.000 2.319 250 L HA 0.358 4.695 4.340 -0.004 0.000 0.280 250 L C -0.038 176.748 176.870 -0.140 0.000 1.099 250 L CA -0.058 54.691 54.840 -0.153 0.000 0.828 250 L CB 0.448 42.415 42.059 -0.153 0.000 1.150 250 L HN -0.015 nan 8.230 nan 0.000 0.442 251 I N 6.319 126.802 120.570 -0.144 0.000 2.307 251 I HA 0.395 4.562 4.170 -0.004 0.000 0.287 251 I C 0.576 176.664 176.117 -0.048 0.000 1.054 251 I CA -0.350 60.884 61.300 -0.109 0.000 1.218 251 I CB 0.107 38.014 38.000 -0.156 0.000 1.398 251 I HN 0.761 nan 8.210 nan 0.000 0.475 252 A N 9.454 132.194 122.820 -0.133 0.000 2.302 252 A HA 0.811 5.129 4.320 -0.004 0.000 0.285 252 A C -2.436 175.117 177.584 -0.052 0.000 1.105 252 A CA -1.282 50.620 52.037 -0.225 0.000 0.816 252 A CB 0.245 19.035 19.000 -0.350 0.000 1.067 252 A HN 0.401 nan 8.150 nan 0.000 0.489 253 P HA 0.236 nan 4.420 nan 0.000 0.278 253 P C 0.061 177.377 177.300 0.027 0.000 1.238 253 P CA -0.089 63.040 63.100 0.049 0.000 0.794 253 P CB 1.058 32.815 31.700 0.094 0.000 0.955 254 E N 0.804 121.014 120.200 0.017 0.000 2.372 254 E HA 0.045 4.392 4.350 -0.004 0.000 0.201 254 E C -0.433 175.869 176.600 -0.497 0.000 0.938 254 E CA 0.232 56.517 56.400 -0.192 0.000 0.944 254 E CB 0.256 29.838 29.700 -0.196 0.000 0.937 254 E HN 0.436 nan 8.360 nan 0.000 0.495 255 Y N -1.106 119.110 120.300 -0.141 0.000 2.562 255 Y HA 0.647 5.195 4.550 -0.004 0.000 0.343 255 Y C 0.511 176.176 175.900 -0.390 0.000 1.025 255 Y CA -0.719 57.190 58.100 -0.317 0.000 1.082 255 Y CB 2.160 40.361 38.460 -0.430 0.000 1.264 255 Y HN -0.077 nan 8.280 nan 0.000 0.478 256 G N 0.224 108.808 108.800 -0.360 0.000 2.658 256 G HA2 0.666 4.623 3.960 -0.004 0.000 0.292 256 G HA3 0.666 4.623 3.960 -0.004 0.000 0.292 256 G C -2.171 172.342 174.900 -0.644 0.000 1.320 256 G CA -0.761 44.139 45.100 -0.334 0.000 0.933 256 G HN 0.327 nan 8.290 nan 0.000 0.476 257 F N 0.656 120.530 119.950 -0.125 0.000 2.434 257 F HA 0.416 4.940 4.527 -0.004 0.000 0.355 257 F C 0.651 176.265 175.800 -0.310 0.000 1.115 257 F CA -0.826 56.955 58.000 -0.365 0.000 1.010 257 F CB 2.106 40.813 39.000 -0.490 0.000 1.234 257 F HN 0.075 nan 8.300 nan 0.000 0.439 258 K N 4.167 124.442 120.400 -0.208 0.000 2.453 258 K HA 0.285 4.602 4.320 -0.004 0.000 0.280 258 K C -0.565 175.943 176.600 -0.154 0.000 1.045 258 K CA 0.360 56.573 56.287 -0.124 0.000 1.059 258 K CB 0.729 33.177 32.500 -0.086 0.000 0.901 258 K HN 0.640 nan 8.250 nan 0.000 0.475 259 I N 1.579 122.149 120.570 -0.001 0.000 2.499 259 I HA 0.162 4.329 4.170 -0.004 0.000 0.288 259 I C -1.261 174.899 176.117 0.072 0.000 1.048 259 I CA -0.229 61.116 61.300 0.075 0.000 1.062 259 I CB 1.816 39.925 38.000 0.181 0.000 1.238 259 I HN 0.461 nan 8.210 nan 0.000 0.426 260 S N 7.861 123.600 115.700 0.065 0.000 2.707 260 S HA 0.571 5.039 4.470 -0.004 0.000 0.312 260 S C -1.108 173.489 174.600 -0.004 0.000 1.116 260 S CA -0.695 57.532 58.200 0.045 0.000 1.078 260 S CB 0.566 63.810 63.200 0.073 0.000 0.997 260 S HN 0.672 nan 8.310 nan 0.000 0.477 261 K N 2.836 123.228 120.400 -0.015 0.000 2.385 261 K HA 0.861 5.179 4.320 -0.004 0.000 0.248 261 K C -0.092 176.487 176.600 -0.036 0.000 0.955 261 K CA -0.968 55.287 56.287 -0.053 0.000 0.816 261 K CB 2.031 34.492 32.500 -0.064 0.000 1.250 261 K HN 0.545 nan 8.250 nan 0.000 0.434 262 R N 0.589 121.056 120.500 -0.055 0.000 1.555 262 R HA -0.028 4.309 4.340 -0.004 0.000 0.009 262 R C -0.157 176.077 176.300 -0.110 0.000 0.955 262 R CA 1.589 57.633 56.100 -0.093 0.000 2.064 262 R CB -1.459 28.763 30.300 -0.129 0.000 0.250 262 R HN 0.956 nan 8.270 nan 0.000 0.719 263 G N -0.175 108.545 108.800 -0.133 0.000 3.842 263 G HA2 0.329 4.286 3.960 -0.004 0.000 0.153 263 G HA3 0.329 4.286 3.960 -0.004 0.000 0.153 263 G C -0.481 174.330 174.900 -0.148 0.000 1.165 263 G CA 1.131 46.134 45.100 -0.161 0.000 0.819 263 G HN 1.187 nan 8.290 nan 0.000 0.717 264 S N -0.988 114.625 115.700 -0.146 0.000 3.152 264 S HA 0.039 4.506 4.470 -0.004 0.000 0.857 264 S C 0.292 174.839 174.600 -0.087 0.000 1.044 264 S CA 1.436 59.539 58.200 -0.161 0.000 1.231 264 S CB -0.750 62.361 63.200 -0.149 0.000 0.871 264 S HN 1.750 nan 8.310 nan 0.000 0.252 265 S N 3.339 118.997 115.700 -0.070 0.000 4.228 265 S HA 0.965 5.433 4.470 -0.004 0.000 0.207 265 S C 0.346 174.975 174.600 0.048 0.000 1.152 265 S CA 0.870 59.163 58.200 0.156 0.000 1.645 265 S CB 0.953 64.302 63.200 0.248 0.000 1.307 265 S HN 2.272 nan 8.310 nan 0.000 0.761 266 G N 0.185 109.022 108.800 0.061 0.000 2.495 266 G HA2 0.548 4.506 3.960 -0.004 0.000 0.294 266 G HA3 0.548 4.506 3.960 -0.004 0.000 0.294 266 G C -2.011 172.900 174.900 0.019 0.000 1.397 266 G CA -0.724 44.385 45.100 0.015 0.000 0.790 266 G HN 0.657 nan 8.290 nan 0.000 0.486 267 I N 0.706 121.259 120.570 -0.028 0.000 2.412 267 I HA 0.488 4.655 4.170 -0.004 0.000 0.296 267 I C -0.045 176.048 176.117 -0.039 0.000 0.987 267 I CA -0.645 60.627 61.300 -0.047 0.000 1.180 267 I CB 2.023 39.956 38.000 -0.112 0.000 1.340 267 I HN 0.457 nan 8.210 nan 0.000 0.455 268 M N 6.507 126.103 119.600 -0.007 0.000 2.149 268 M HA 0.371 4.848 4.480 -0.004 0.000 0.342 268 M C -1.118 175.146 176.300 -0.061 0.000 1.068 268 M CA -0.662 54.617 55.300 -0.035 0.000 0.991 268 M CB 0.704 33.309 32.600 0.009 0.000 1.596 268 M HN 0.264 nan 8.290 nan 0.000 0.439 269 K N 3.592 123.948 120.400 -0.074 0.000 2.312 269 K HA 0.441 4.759 4.320 -0.004 0.000 0.287 269 K C -0.470 176.085 176.600 -0.075 0.000 1.062 269 K CA -0.073 56.172 56.287 -0.069 0.000 0.934 269 K CB 0.993 33.463 32.500 -0.050 0.000 1.027 269 K HN 0.808 nan 8.250 nan 0.000 0.478 270 T N 0.731 115.241 114.554 -0.072 0.000 2.786 270 T HA 0.228 4.575 4.350 -0.004 0.000 0.316 270 T C -0.288 174.373 174.700 -0.064 0.000 1.503 270 T CA -0.483 61.575 62.100 -0.071 0.000 1.019 270 T CB 0.984 69.807 68.868 -0.075 0.000 1.415 270 T HN 0.464 nan 8.240 nan 0.000 0.496 271 E N 0.738 120.905 120.200 -0.055 0.000 2.431 271 E HA 0.220 4.567 4.350 -0.004 0.000 0.200 271 E C 1.208 177.777 176.600 -0.052 0.000 0.995 271 E CA 0.131 56.501 56.400 -0.050 0.000 0.915 271 E CB 0.242 29.921 29.700 -0.036 0.000 0.930 271 E HN 0.736 nan 8.360 nan 0.000 0.496 272 G N 1.488 110.257 108.800 -0.051 0.000 2.611 272 G HA2 0.263 4.220 3.960 -0.004 0.000 0.273 272 G HA3 0.263 4.220 3.960 -0.004 0.000 0.273 272 G C 0.131 174.996 174.900 -0.057 0.000 1.305 272 G CA 0.223 45.295 45.100 -0.046 0.000 1.010 272 G HN 0.132 nan 8.290 nan 0.000 0.509 273 T N -2.531 111.993 114.554 -0.050 0.000 2.916 273 T HA 0.527 4.874 4.350 -0.004 0.000 0.292 273 T C -0.241 174.428 174.700 -0.052 0.000 1.055 273 T CA -0.851 61.212 62.100 -0.062 0.000 1.009 273 T CB 1.659 70.492 68.868 -0.058 0.000 1.118 273 T HN 0.519 nan 8.240 nan 0.000 0.497 274 L N 1.395 122.577 121.223 -0.068 0.000 2.506 274 L HA 0.289 4.627 4.340 -0.004 0.000 0.281 274 L C 0.897 177.747 176.870 -0.033 0.000 1.228 274 L CA 0.945 55.753 54.840 -0.053 0.000 0.850 274 L CB -0.076 41.934 42.059 -0.082 0.000 1.110 274 L HN 0.965 nan 8.230 nan 0.000 0.496 275 E N 2.258 122.449 120.200 -0.016 0.000 2.676 275 E HA 0.052 4.399 4.350 -0.004 0.000 0.225 275 E C -0.256 176.341 176.600 -0.005 0.000 0.944 275 E CA 0.165 56.559 56.400 -0.010 0.000 1.156 275 E CB 0.269 29.967 29.700 -0.004 0.000 1.117 275 E HN 0.793 nan 8.360 nan 0.000 0.523 276 N N 1.082 119.780 118.700 -0.002 0.000 2.806 276 N HA -0.146 4.591 4.740 -0.004 0.000 0.248 276 N C -0.948 174.566 175.510 0.006 0.000 1.081 276 N CA 0.761 53.812 53.050 0.002 0.000 0.680 276 N CB -2.012 36.474 38.487 -0.002 0.000 0.941 276 N HN 0.339 nan 8.380 nan 0.000 0.554 277 c N -1.663 116.944 118.600 0.011 0.000 2.871 277 c HA 0.933 5.501 4.570 -0.004 0.000 0.351 277 c C 0.465 174.566 174.090 0.018 0.000 1.338 277 c CA -1.061 55.276 56.329 0.012 0.000 1.686 277 c CB 1.394 43.911 42.510 0.011 0.000 2.135 277 c HN 0.601 nan 8.230 nan 0.000 0.476 278 E N -0.473 119.737 120.200 0.015 0.000 2.235 278 E HA 0.763 5.110 4.350 -0.004 0.000 0.265 278 E C -0.677 175.929 176.600 0.011 0.000 0.940 278 E CA 0.080 56.491 56.400 0.018 0.000 0.819 278 E CB 1.931 31.640 29.700 0.015 0.000 1.206 278 E HN 1.020 nan 8.360 nan 0.000 0.409 279 T N 1.572 116.133 114.554 0.012 0.000 2.827 279 T HA 0.326 4.673 4.350 -0.004 0.000 0.328 279 T C -0.603 174.091 174.700 -0.010 0.000 1.598 279 T CA -0.541 61.554 62.100 -0.010 0.000 1.043 279 T CB 0.865 69.717 68.868 -0.028 0.000 1.447 279 T HN 0.483 nan 8.240 nan 0.000 0.491 280 K N 0.382 120.763 120.400 -0.031 0.000 2.358 280 K HA 0.401 4.719 4.320 -0.004 0.000 0.200 280 K C -0.261 176.286 176.600 -0.088 0.000 1.030 280 K CA -0.015 56.256 56.287 -0.028 0.000 1.097 280 K CB 0.623 33.111 32.500 -0.021 0.000 0.862 280 K HN 0.445 nan 8.250 nan 0.000 0.534 281 c N 1.395 119.919 118.600 -0.126 0.000 2.833 281 c HA 0.333 4.900 4.570 -0.004 0.000 0.383 281 c C -1.695 172.268 174.090 -0.212 0.000 1.058 281 c CA -0.696 55.513 56.329 -0.201 0.000 1.259 281 c CB 0.596 42.985 42.510 -0.202 0.000 1.726 281 c HN 0.293 nan 8.230 nan 0.000 0.484 282 Q N 3.177 122.808 119.800 -0.281 0.000 2.282 282 Q HA 0.800 5.137 4.340 -0.004 0.000 0.260 282 Q C 0.104 175.924 176.000 -0.300 0.000 0.964 282 Q CA 0.149 55.783 55.803 -0.282 0.000 0.880 282 Q CB 1.854 30.359 28.738 -0.389 0.000 1.286 282 Q HN 0.902 nan 8.270 nan 0.000 0.445 283 T N 0.110 114.509 114.554 -0.258 0.000 2.930 283 T HA 0.597 4.945 4.350 -0.004 0.000 0.290 283 T C -2.120 172.381 174.700 -0.331 0.000 1.052 283 T CA -2.160 59.759 62.100 -0.301 0.000 1.017 283 T CB 1.431 70.146 68.868 -0.254 0.000 1.137 283 T HN 0.442 nan 8.240 nan 0.000 0.511 284 P HA 0.139 nan 4.420 nan 0.000 0.225 284 P C 1.167 178.288 177.300 -0.299 0.000 1.148 284 P CA 0.640 63.510 63.100 -0.383 0.000 0.779 284 P CB -0.015 31.367 31.700 -0.531 0.000 0.780 285 L N -3.166 117.845 121.223 -0.353 0.000 2.463 285 L HA 0.388 4.726 4.340 -0.004 0.000 0.219 285 L C 1.165 177.834 176.870 -0.335 0.000 1.088 285 L CA 0.246 54.875 54.840 -0.352 0.000 0.849 285 L CB -0.241 41.505 42.059 -0.521 0.000 1.012 285 L HN 0.044 nan 8.230 nan 0.000 0.468 286 G N -0.502 108.142 108.800 -0.260 0.000 2.336 286 G HA2 0.427 4.384 3.960 -0.004 0.000 0.300 286 G HA3 0.427 4.384 3.960 -0.004 0.000 0.300 286 G C -1.804 173.067 174.900 -0.048 0.000 1.375 286 G CA -0.260 44.808 45.100 -0.053 0.000 0.885 286 G HN 0.042 nan 8.290 nan 0.000 0.599 287 A N -0.621 122.204 122.820 0.009 0.000 2.293 287 A HA 0.847 5.164 4.320 -0.004 0.000 0.302 287 A C -0.078 177.505 177.584 -0.002 0.000 1.119 287 A CA -0.458 51.562 52.037 -0.029 0.000 0.823 287 A CB 0.549 19.535 19.000 -0.024 0.000 1.097 287 A HN 0.879 nan 8.150 nan 0.000 0.491 288 I N 1.683 122.220 120.570 -0.054 0.000 2.406 288 I HA 0.246 4.414 4.170 -0.004 0.000 0.290 288 I C -0.517 175.567 176.117 -0.055 0.000 0.999 288 I CA -0.525 60.744 61.300 -0.052 0.000 1.124 288 I CB 1.868 39.793 38.000 -0.125 0.000 1.289 288 I HN 0.663 nan 8.210 nan 0.000 0.441 289 N N 4.583 123.265 118.700 -0.031 0.000 2.626 289 N HA 0.394 5.131 4.740 -0.004 0.000 0.249 289 N C -1.172 174.323 175.510 -0.025 0.000 1.021 289 N CA -0.059 52.974 53.050 -0.029 0.000 0.886 289 N CB 1.245 39.721 38.487 -0.017 0.000 1.149 289 N HN 0.638 nan 8.380 nan 0.000 0.517 290 T N 0.119 114.651 114.554 -0.035 0.000 2.853 290 T HA 0.393 4.740 4.350 -0.004 0.000 0.311 290 T C 0.545 175.221 174.700 -0.040 0.000 1.307 290 T CA -0.345 61.738 62.100 -0.029 0.000 1.019 290 T CB 0.825 69.681 68.868 -0.021 0.000 1.264 290 T HN 0.411 nan 8.240 nan 0.000 0.497 291 T N 1.010 115.543 114.554 -0.036 0.000 3.023 291 T HA 0.405 4.752 4.350 -0.004 0.000 0.253 291 T C 0.958 175.619 174.700 -0.066 0.000 1.038 291 T CA -0.247 61.824 62.100 -0.048 0.000 0.962 291 T CB -0.203 68.644 68.868 -0.035 0.000 1.018 291 T HN 0.442 nan 8.240 nan 0.000 0.521 292 L N 2.018 123.210 121.223 -0.052 0.000 2.483 292 L HA 0.205 4.542 4.340 -0.004 0.000 0.276 292 L C -1.306 175.473 176.870 -0.151 0.000 1.213 292 L CA -1.617 53.186 54.840 -0.062 0.000 0.843 292 L CB 0.590 42.649 42.059 -0.001 0.000 1.107 292 L HN -0.009 nan 8.230 nan 0.000 0.487 293 P HA -0.013 nan 4.420 nan 0.000 0.222 293 P C -0.540 176.234 177.300 -0.876 0.000 1.153 293 P CA 1.155 63.855 63.100 -0.667 0.000 0.798 293 P CB 0.274 31.408 31.700 -0.943 0.000 0.796 294 F N -1.649 118.271 119.950 -0.050 0.000 2.588 294 F HA 0.529 5.054 4.527 -0.003 0.000 0.314 294 F C 0.632 176.455 175.800 0.038 0.000 1.069 294 F CA -1.079 56.887 58.000 -0.056 0.000 0.931 294 F CB 1.388 40.336 39.000 -0.087 0.000 1.260 294 F HN -0.137 nan 8.300 nan 0.000 0.465 295 H N -0.964 118.188 119.070 0.137 0.000 2.946 295 H HA 0.566 5.119 4.556 -0.004 0.000 0.365 295 H C -0.965 174.403 175.328 0.066 0.000 1.197 295 H CA -1.081 55.028 56.048 0.101 0.000 1.131 295 H CB 1.625 31.448 29.762 0.102 0.000 1.849 295 H HN 0.432 nan 8.280 nan 0.000 0.555 296 N N 1.353 120.074 118.700 0.035 0.000 2.232 296 N HA 0.036 4.773 4.740 -0.004 0.000 0.240 296 N C 0.076 175.759 175.510 0.289 0.000 1.307 296 N CA 0.058 53.064 53.050 -0.074 0.000 0.859 296 N CB -0.100 38.302 38.487 -0.141 0.000 1.260 296 N HN 0.378 nan 8.380 nan 0.000 0.501 297 V N 0.116 120.331 119.914 0.502 0.000 2.255 297 V HA -0.114 4.004 4.120 -0.004 0.000 0.247 297 V C 0.567 176.887 176.094 0.377 0.000 1.051 297 V CA 1.825 64.369 62.300 0.406 0.000 1.018 297 V CB -0.695 31.338 31.823 0.349 0.000 0.641 297 V HN 0.654 nan 8.190 nan 0.000 0.445 298 H N -1.620 117.631 119.070 0.300 0.000 3.139 298 H HA 0.167 4.721 4.556 -0.004 0.000 0.325 298 H C -2.436 172.706 175.328 -0.311 0.000 1.146 298 H CA -0.836 55.214 56.048 0.003 0.000 1.351 298 H CB 2.207 31.932 29.762 -0.063 0.000 2.005 298 H HN -0.102 nan 8.280 nan 0.000 0.517 299 P HA -0.017 nan 4.420 nan 0.000 0.219 299 P C 0.641 177.820 177.300 -0.202 0.000 1.150 299 P CA 0.616 63.195 63.100 -0.869 0.000 0.814 299 P CB 0.873 32.150 31.700 -0.704 0.000 0.787 300 L N 1.633 122.929 121.223 0.122 0.000 2.423 300 L HA 0.176 4.513 4.340 -0.004 0.000 0.249 300 L C 0.901 177.705 176.870 -0.110 0.000 1.276 300 L CA -0.416 54.428 54.840 0.007 0.000 1.199 300 L CB -0.628 41.452 42.059 0.034 0.000 1.407 300 L HN 0.027 nan 8.230 nan 0.000 0.410 301 T N -1.474 113.007 114.554 -0.122 0.000 2.927 301 T HA 0.721 5.069 4.350 -0.004 0.000 0.281 301 T C -0.138 174.399 174.700 -0.272 0.000 0.998 301 T CA -0.626 61.352 62.100 -0.203 0.000 1.019 301 T CB 2.259 71.018 68.868 -0.181 0.000 1.061 301 T HN 0.166 nan 8.240 nan 0.000 0.518 302 I N 1.115 121.459 120.570 -0.376 0.000 2.499 302 I HA 0.635 4.802 4.170 -0.004 0.000 0.288 302 I C 0.699 176.453 176.117 -0.604 0.000 1.048 302 I CA -0.452 60.549 61.300 -0.499 0.000 1.062 302 I CB 1.475 39.158 38.000 -0.527 0.000 1.238 302 I HN 1.209 nan 8.210 nan 0.000 0.426 303 G N 5.390 113.625 108.800 -0.942 0.000 2.255 303 G HA2 -0.057 3.900 3.960 -0.004 0.000 0.216 303 G HA3 -0.057 3.900 3.960 -0.004 0.000 0.216 303 G C -1.274 173.275 174.900 -0.586 0.000 1.307 303 G CA -0.822 43.765 45.100 -0.855 0.000 1.162 303 G HN 0.575 nan 8.290 nan 0.000 0.494 304 E N 0.077 120.129 120.200 -0.246 0.000 2.063 304 E HA 0.539 4.886 4.350 -0.004 0.000 0.265 304 E C -0.553 175.955 176.600 -0.153 0.000 0.919 304 E CA -0.469 55.846 56.400 -0.141 0.000 0.756 304 E CB 1.152 30.832 29.700 -0.032 0.000 1.120 304 E HN 0.616 nan 8.360 nan 0.000 0.414 305 c N 3.390 121.891 118.600 -0.166 0.000 2.595 305 c HA 0.550 5.117 4.570 -0.004 0.000 0.338 305 c C -2.077 171.948 174.090 -0.108 0.000 1.219 305 c CA -1.797 54.433 56.329 -0.164 0.000 1.811 305 c CB 1.063 43.453 42.510 -0.200 0.000 2.313 305 c HN 0.588 nan 8.230 nan 0.000 0.499 306 P HA 0.173 nan 4.420 nan 0.000 0.271 306 P C -0.893 176.429 177.300 0.036 0.000 1.233 306 P CA -0.245 62.833 63.100 -0.037 0.000 0.789 306 P CB 0.385 32.125 31.700 0.068 0.000 0.951 307 K N 1.200 121.475 120.400 -0.208 0.000 2.412 307 K HA 0.071 4.388 4.320 -0.004 0.000 0.284 307 K C -0.380 176.212 176.600 -0.014 0.000 1.046 307 K CA 0.202 56.339 56.287 -0.251 0.000 0.999 307 K CB -0.930 31.126 32.500 -0.739 0.000 0.941 307 K HN 0.330 nan 8.250 nan 0.000 0.474 308 Y N 2.809 123.017 120.300 -0.154 0.000 2.497 308 Y HA 0.339 4.887 4.550 -0.004 0.000 0.334 308 Y C -0.253 175.573 175.900 -0.123 0.000 1.199 308 Y CA 0.128 58.008 58.100 -0.367 0.000 1.425 308 Y CB 0.637 38.954 38.460 -0.239 0.000 1.291 308 Y HN 0.298 nan 8.280 nan 0.000 0.562 309 V N 6.855 126.266 119.914 -0.839 0.000 2.969 309 V HA 0.223 4.341 4.120 -0.004 0.000 0.304 309 V C -0.234 175.483 176.094 -0.629 0.000 1.192 309 V CA -1.204 60.799 62.300 -0.495 0.000 0.962 309 V CB 2.349 34.000 31.823 -0.287 0.000 1.045 309 V HN 0.835 nan 8.190 nan 0.000 0.428 310 K N 2.065 122.253 120.400 -0.354 0.000 2.589 310 K HA 0.251 4.568 4.320 -0.004 0.000 0.204 310 K C 0.480 176.972 176.600 -0.181 0.000 1.029 310 K CA -0.046 56.090 56.287 -0.253 0.000 1.177 310 K CB 0.170 32.602 32.500 -0.113 0.000 0.902 310 K HN 0.591 nan 8.250 nan 0.000 0.501 311 S N 0.341 115.919 115.700 -0.204 0.000 2.652 311 S HA 0.131 4.599 4.470 -0.004 0.000 0.270 311 S C 0.856 175.391 174.600 -0.108 0.000 1.243 311 S CA -0.512 57.602 58.200 -0.143 0.000 0.999 311 S CB 1.434 64.536 63.200 -0.163 0.000 0.973 311 S HN 0.243 nan 8.310 nan 0.000 0.544 312 E N 0.227 120.384 120.200 -0.071 0.000 2.330 312 E HA 0.091 4.439 4.350 -0.004 0.000 0.200 312 E C -0.146 176.436 176.600 -0.031 0.000 0.922 312 E CA 0.292 56.666 56.400 -0.042 0.000 0.935 312 E CB 0.415 30.098 29.700 -0.029 0.000 0.917 312 E HN 0.588 nan 8.360 nan 0.000 0.491 313 K N 0.199 120.576 120.400 -0.039 0.000 2.523 313 K HA 0.444 4.762 4.320 -0.004 0.000 0.257 313 K C -1.279 175.297 176.600 -0.039 0.000 0.932 313 K CA -0.564 55.708 56.287 -0.025 0.000 0.812 313 K CB 1.396 33.888 32.500 -0.014 0.000 1.326 313 K HN -0.120 nan 8.250 nan 0.000 0.433 314 L N 3.215 124.426 121.223 -0.021 0.000 2.488 314 L HA 0.314 4.652 4.340 -0.004 0.000 0.250 314 L C -1.182 175.695 176.870 0.013 0.000 1.280 314 L CA -0.963 53.862 54.840 -0.024 0.000 0.929 314 L CB 1.761 43.799 42.059 -0.035 0.000 1.200 314 L HN 0.463 nan 8.230 nan 0.000 0.495 315 V N 2.478 122.395 119.914 0.006 0.000 2.383 315 V HA 0.288 4.405 4.120 -0.004 0.000 0.275 315 V C 0.079 176.187 176.094 0.023 0.000 1.036 315 V CA -0.488 61.825 62.300 0.021 0.000 0.889 315 V CB 1.995 33.828 31.823 0.017 0.000 0.985 315 V HN 0.307 nan 8.190 nan 0.000 0.459 316 L N 4.973 126.218 121.223 0.037 0.000 2.276 316 L HA 0.676 5.013 4.340 -0.004 0.000 0.286 316 L C 0.649 177.547 176.870 0.047 0.000 1.061 316 L CA 0.085 54.947 54.840 0.037 0.000 0.807 316 L CB 1.141 43.226 42.059 0.044 0.000 1.177 316 L HN 0.786 nan 8.230 nan 0.000 0.429 317 A N 2.756 125.601 122.820 0.042 0.000 2.401 317 A HA 0.496 4.813 4.320 -0.004 0.000 0.259 317 A C 0.885 178.519 177.584 0.084 0.000 1.103 317 A CA 0.426 52.498 52.037 0.059 0.000 0.789 317 A CB 0.068 19.095 19.000 0.044 0.000 1.035 317 A HN 0.921 nan 8.150 nan 0.000 0.491 318 T N 0.308 114.940 114.554 0.130 0.000 3.075 318 T HA 0.358 4.705 4.350 -0.004 0.000 0.251 318 T C 1.137 175.975 174.700 0.231 0.000 0.979 318 T CA 0.663 62.869 62.100 0.176 0.000 1.033 318 T CB -0.570 68.417 68.868 0.197 0.000 1.104 318 T HN 0.982 nan 8.240 nan 0.000 0.473 319 G N 2.256 111.188 108.800 0.219 0.000 2.516 319 G HA2 0.614 4.572 3.960 -0.004 0.000 0.276 319 G HA3 0.614 4.572 3.960 -0.004 0.000 0.276 319 G C -0.119 174.552 174.900 -0.380 0.000 1.390 319 G CA -0.676 44.431 45.100 0.012 0.000 1.050 319 G HN 0.749 nan 8.290 nan 0.000 0.519 320 L N -2.655 118.166 121.223 -0.670 0.000 2.347 320 L HA 0.714 5.051 4.340 -0.004 0.000 0.268 320 L C 0.735 177.467 176.870 -0.230 0.000 1.019 320 L CA -1.311 53.196 54.840 -0.555 0.000 0.806 320 L CB 1.040 42.648 42.059 -0.752 0.000 1.339 320 L HN 0.418 nan 8.230 nan 0.000 0.463 321 R N 1.412 121.805 120.500 -0.177 0.000 2.484 321 R HA 0.013 4.351 4.340 -0.004 0.000 0.293 321 R C -0.481 175.767 176.300 -0.086 0.000 1.023 321 R CA -0.108 55.922 56.100 -0.116 0.000 1.037 321 R CB 0.152 30.383 30.300 -0.115 0.000 0.951 321 R HN 0.700 nan 8.270 nan 0.000 0.418 322 N N 3.954 122.612 118.700 -0.071 0.000 2.439 322 N HA 0.108 4.846 4.740 -0.004 0.000 0.243 322 N C -1.503 173.986 175.510 -0.035 0.000 1.088 322 N CA -0.208 52.804 53.050 -0.064 0.000 0.940 322 N CB 0.972 39.406 38.487 -0.089 0.000 1.180 322 N HN 0.269 nan 8.380 nan 0.000 0.505 323 V N 5.802 125.720 119.914 0.006 0.000 2.350 323 V HA 0.405 4.522 4.120 -0.004 0.000 0.285 323 V C -1.760 174.316 176.094 -0.031 0.000 1.014 323 V CA -1.579 60.728 62.300 0.011 0.000 0.831 323 V CB 1.208 33.081 31.823 0.082 0.000 1.000 323 V HN 0.554 nan 8.190 nan 0.000 0.433 331 L N -0.646 120.525 121.223 -0.087 0.000 2.197 331 L HA 0.074 4.412 4.340 -0.004 0.000 0.215 331 L C 2.017 178.589 176.870 -0.497 0.000 1.095 331 L CA 1.933 56.588 54.840 -0.308 0.000 0.764 331 L CB -0.519 41.278 42.059 -0.437 0.000 0.897 331 L HN 0.519 nan 8.230 nan 0.000 0.436 332 F N -1.649 118.277 119.950 -0.041 0.000 2.678 332 F HA 0.366 4.890 4.527 -0.004 0.000 0.305 332 F C 1.805 177.600 175.800 -0.008 0.000 1.090 332 F CA 0.347 58.333 58.000 -0.025 0.000 1.272 332 F CB -0.120 38.854 39.000 -0.043 0.000 1.060 332 F HN 0.051 nan 8.300 nan 0.000 0.576 333 G N 0.611 109.453 108.800 0.070 0.000 2.166 333 G HA2 -0.343 3.614 3.960 -0.004 0.000 0.260 333 G HA3 -0.343 3.614 3.960 -0.004 0.000 0.260 333 G C 1.074 175.962 174.900 -0.019 0.000 0.986 333 G CA 0.582 45.715 45.100 0.055 0.000 0.683 333 G HN 0.568 nan 8.290 nan 0.000 0.527 334 A N -0.187 122.532 122.820 -0.168 0.000 1.972 334 A HA 0.660 4.978 4.320 -0.004 0.000 0.219 334 A C 1.258 178.512 177.584 -0.549 0.000 1.467 334 A CA 0.668 52.351 52.037 -0.590 0.000 0.631 334 A CB -0.089 18.657 19.000 -0.422 0.000 1.143 334 A HN 0.752 nan 8.150 nan 0.000 0.502 335 I N 0.623 120.892 120.570 -0.501 0.000 2.741 335 I HA 0.137 4.304 4.170 -0.004 0.000 0.288 335 I C 1.259 177.147 176.117 -0.382 0.000 1.192 335 I CA 0.750 61.615 61.300 -0.726 0.000 1.426 335 I CB 0.271 37.766 38.000 -0.841 0.000 1.367 335 I HN 0.660 nan 8.210 nan 0.000 0.563 336 A N 4.482 127.186 122.820 -0.193 0.000 2.704 336 A HA -0.160 4.158 4.320 -0.004 0.000 0.299 336 A C 0.855 178.380 177.584 -0.099 0.000 1.507 336 A CA 1.082 53.079 52.037 -0.068 0.000 0.776 336 A CB -1.972 16.984 19.000 -0.074 0.000 1.027 336 A HN 1.095 nan 8.150 nan 0.000 0.475 337 G N -1.084 107.627 108.800 -0.148 0.000 3.259 337 G HA2 0.504 4.462 3.960 -0.004 0.000 0.193 337 G HA3 0.504 4.462 3.960 -0.004 0.000 0.193 337 G C 0.634 175.481 174.900 -0.087 0.000 1.457 337 G CA 0.250 45.279 45.100 -0.118 0.000 0.771 337 G HN 1.150 nan 8.290 nan 0.000 0.765 338 F N 0.660 120.562 119.950 -0.081 0.000 2.502 338 F HA 0.441 4.965 4.527 -0.005 0.000 0.298 338 F C 0.831 176.569 175.800 -0.103 0.000 1.111 338 F CA -0.173 57.766 58.000 -0.101 0.000 1.445 338 F CB -0.250 38.663 39.000 -0.145 0.000 1.081 338 F HN -0.107 nan 8.300 nan 0.000 0.558 339 I N 2.149 122.368 120.570 -0.586 0.000 2.276 339 I HA 0.116 4.283 4.170 -0.004 0.000 0.290 339 I C 0.834 176.885 176.117 -0.110 0.000 1.109 339 I CA -0.166 60.955 61.300 -0.298 0.000 1.229 339 I CB 0.658 38.446 38.000 -0.353 0.000 1.452 339 I HN 0.196 nan 8.210 nan 0.000 0.497 340 E N 3.919 124.083 120.200 -0.059 0.000 2.130 340 E HA -0.108 4.239 4.350 -0.004 0.000 0.196 340 E C 1.084 177.678 176.600 -0.010 0.000 0.998 340 E CA 0.814 57.199 56.400 -0.025 0.000 0.806 340 E CB 0.179 29.872 29.700 -0.012 0.000 0.738 340 E HN 0.814 nan 8.360 nan 0.000 0.459 341 G N -0.869 107.877 108.800 -0.090 0.000 2.687 341 G HA2 0.517 4.474 3.960 -0.004 0.000 0.291 341 G HA3 0.517 4.474 3.960 -0.004 0.000 0.291 341 G C -0.835 173.661 174.900 -0.673 0.000 1.420 341 G CA -0.363 44.635 45.100 -0.170 0.000 0.796 341 G HN 0.166 nan 8.290 nan 0.000 0.485 342 G N -1.569 106.837 108.800 -0.658 0.000 2.488 342 G HA2 0.529 4.487 3.960 -0.004 0.000 0.318 342 G HA3 0.529 4.487 3.960 -0.004 0.000 0.318 342 G C -1.126 173.532 174.900 -0.404 0.000 1.188 342 G CA -0.611 43.911 45.100 -0.963 0.000 0.944 342 G HN 0.401 nan 8.290 nan 0.000 0.495 343 W N 0.761 121.876 121.300 -0.308 0.000 2.294 343 W HA 0.379 5.037 4.660 -0.004 0.000 0.314 343 W C 0.970 177.324 176.519 -0.275 0.000 1.044 343 W CA -0.938 56.263 57.345 -0.239 0.000 1.284 343 W CB 0.863 30.216 29.460 -0.179 0.000 1.231 343 W HN 0.669 nan 8.180 nan 0.000 0.419 344 Q N 1.683 121.453 119.800 -0.050 0.000 2.291 344 Q HA -0.069 4.269 4.340 -0.004 0.000 0.205 344 Q C 2.071 177.995 176.000 -0.127 0.000 0.970 344 Q CA 1.328 57.069 55.803 -0.104 0.000 0.876 344 Q CB 0.044 28.731 28.738 -0.085 0.000 0.935 344 Q HN 0.739 nan 8.270 nan 0.000 0.455 345 G N 0.685 109.291 108.800 -0.324 0.000 2.559 345 G HA2 -0.100 3.857 3.960 -0.004 0.000 0.216 345 G HA3 -0.100 3.857 3.960 -0.004 0.000 0.216 345 G C 0.555 175.179 174.900 -0.461 0.000 1.126 345 G CA -0.120 44.662 45.100 -0.530 0.000 0.778 345 G HN 0.189 nan 8.290 nan 0.000 0.543 346 M N 0.768 120.222 119.600 -0.242 0.000 2.157 346 M HA 0.525 5.002 4.480 -0.004 0.000 0.354 346 M C 0.090 176.485 176.300 0.159 0.000 1.170 346 M CA -0.299 55.036 55.300 0.058 0.000 1.060 346 M CB 0.998 33.775 32.600 0.295 0.000 1.615 346 M HN 0.056 nan 8.290 nan 0.000 0.460 347 I N 1.541 122.156 120.570 0.076 0.000 4.541 347 I HA 0.178 4.345 4.170 -0.004 0.000 0.337 347 I C 0.199 176.270 176.117 -0.075 0.000 1.338 347 I CA -0.276 61.029 61.300 0.009 0.000 1.244 347 I CB 0.305 38.321 38.000 0.025 0.000 1.417 347 I HN 0.505 nan 8.210 nan 0.000 0.501 348 D N 1.992 122.367 120.400 -0.042 0.000 2.333 348 D HA 0.282 4.920 4.640 -0.004 0.000 0.208 348 D C 1.129 177.333 176.300 -0.159 0.000 0.984 348 D CA 0.818 54.773 54.000 -0.075 0.000 0.873 348 D CB 0.802 41.599 40.800 -0.004 0.000 0.935 348 D HN 0.439 nan 8.370 nan 0.000 0.521 349 G N -1.116 107.574 108.800 -0.182 0.000 2.427 349 G HA2 0.146 4.104 3.960 -0.004 0.000 0.306 349 G HA3 0.146 4.104 3.960 -0.004 0.000 0.306 349 G C -0.842 173.920 174.900 -0.230 0.000 1.280 349 G CA -0.669 44.258 45.100 -0.288 0.000 0.837 349 G HN -0.112 nan 8.290 nan 0.000 0.482 350 W N -0.245 120.838 121.300 -0.361 0.000 2.481 350 W HA 0.308 4.966 4.660 -0.004 0.000 0.293 350 W C 0.319 176.563 176.519 -0.459 0.000 1.201 350 W CA 0.577 57.605 57.345 -0.529 0.000 1.328 350 W CB -0.378 28.501 29.460 -0.968 0.000 1.112 350 W HN 0.366 nan 8.180 nan 0.000 0.546 351 Y N -0.794 119.669 120.300 0.271 0.000 2.536 351 Y HA 0.745 5.292 4.550 -0.005 0.000 0.347 351 Y C 0.736 176.675 175.900 0.065 0.000 1.000 351 Y CA -0.688 57.490 58.100 0.131 0.000 1.051 351 Y CB 1.517 40.022 38.460 0.075 0.000 1.259 351 Y HN -0.117 nan 8.280 nan 0.000 0.468 352 G N 0.108 108.999 108.800 0.152 0.000 2.364 352 G HA2 0.442 4.399 3.960 -0.004 0.000 0.286 352 G HA3 0.442 4.399 3.960 -0.004 0.000 0.286 352 G C -2.400 172.521 174.900 0.035 0.000 1.241 352 G CA -0.942 44.157 45.100 -0.002 0.000 0.887 352 G HN 0.441 nan 8.290 nan 0.000 0.484 353 Y N -1.414 119.214 120.300 0.546 0.000 2.562 353 Y HA 0.705 5.252 4.550 -0.004 0.000 0.343 353 Y C 0.954 177.042 175.900 0.315 0.000 1.025 353 Y CA -0.511 57.894 58.100 0.507 0.000 1.082 353 Y CB 2.360 41.022 38.460 0.337 0.000 1.264 353 Y HN 0.825 nan 8.280 nan 0.000 0.478 354 H N 0.005 119.175 119.070 0.167 0.000 2.320 354 H HA 0.129 4.682 4.556 -0.004 0.000 0.318 354 H C -0.505 174.713 175.328 -0.184 0.000 1.098 354 H CA 1.420 57.241 56.048 -0.379 0.000 1.569 354 H CB 0.333 29.653 29.762 -0.736 0.000 1.506 354 H HN 0.724 nan 8.280 nan 0.000 0.632 355 H N -0.344 118.793 119.070 0.112 0.000 4.237 355 H HA -0.153 4.400 4.556 -0.004 0.000 0.290 355 H C -1.606 173.739 175.328 0.028 0.000 0.689 355 H CA 0.478 56.579 56.048 0.088 0.000 0.817 355 H CB -1.518 28.263 29.762 0.031 0.000 1.217 355 H HN 0.371 nan 8.280 nan 0.000 0.320 356 S N 3.873 119.640 115.700 0.112 0.000 2.498 356 S HA 0.451 4.918 4.470 -0.004 0.000 0.317 356 S C -0.483 174.180 174.600 0.105 0.000 1.090 356 S CA -0.654 57.559 58.200 0.022 0.000 1.089 356 S CB 1.157 64.390 63.200 0.054 0.000 0.997 356 S HN 0.665 nan 8.310 nan 0.000 0.470 357 N N 1.625 120.367 118.700 0.070 0.000 2.321 357 N HA 0.324 5.061 4.740 -0.004 0.000 0.290 357 N C -0.504 175.022 175.510 0.026 0.000 1.212 357 N CA -0.749 52.346 53.050 0.076 0.000 0.767 357 N CB 1.724 40.290 38.487 0.130 0.000 1.494 357 N HN 0.647 nan 8.380 nan 0.000 0.479 358 D N 0.013 120.420 120.400 0.012 0.000 2.324 358 D HA -0.014 4.623 4.640 -0.004 0.000 0.235 358 D C 0.322 176.622 176.300 0.001 0.000 1.095 358 D CA 0.830 54.832 54.000 0.004 0.000 0.871 358 D CB 0.027 40.828 40.800 0.001 0.000 0.906 358 D HN 0.528 nan 8.370 nan 0.000 0.522 359 Q N -0.392 119.412 119.800 0.007 0.000 2.246 359 Q HA 0.413 4.750 4.340 -0.004 0.000 0.222 359 Q C 0.513 176.519 176.000 0.009 0.000 0.851 359 Q CA 0.186 55.992 55.803 0.005 0.000 0.945 359 Q CB 1.543 30.282 28.738 0.001 0.000 1.122 359 Q HN 0.336 nan 8.270 nan 0.000 0.508 360 G N 0.063 108.866 108.800 0.006 0.000 2.339 360 G HA2 0.016 3.973 3.960 -0.004 0.000 0.381 360 G HA3 0.016 3.973 3.960 -0.004 0.000 0.381 360 G C -0.955 173.893 174.900 -0.086 0.000 1.400 360 G CA -0.789 44.297 45.100 -0.025 0.000 1.002 360 G HN -0.012 nan 8.290 nan 0.000 0.633 361 S N -1.473 114.111 115.700 -0.193 0.000 2.718 361 S HA 1.017 5.484 4.470 -0.004 0.000 0.292 361 S C 0.605 174.868 174.600 -0.561 0.000 1.125 361 S CA 0.421 58.344 58.200 -0.462 0.000 1.013 361 S CB 1.443 64.429 63.200 -0.356 0.000 1.192 361 S HN 2.337 nan 8.310 nan 0.000 0.535 362 G N -0.565 107.689 108.800 -0.910 0.000 2.336 362 G HA2 0.402 4.360 3.960 -0.004 0.000 0.300 362 G HA3 0.402 4.360 3.960 -0.004 0.000 0.300 362 G C -2.557 171.820 174.900 -0.872 0.000 1.375 362 G CA -0.833 43.895 45.100 -0.619 0.000 0.885 362 G HN 0.452 nan 8.290 nan 0.000 0.599 363 Y N -0.065 120.088 120.300 -0.245 0.000 2.350 363 Y HA 0.695 5.242 4.550 -0.004 0.000 0.338 363 Y C 0.467 176.400 175.900 0.056 0.000 0.961 363 Y CA -0.160 57.867 58.100 -0.121 0.000 1.100 363 Y CB 2.593 41.015 38.460 -0.063 0.000 1.179 363 Y HN 0.951 nan 8.280 nan 0.000 0.454 364 A N 2.437 125.442 122.820 0.308 0.000 2.375 364 A HA 0.816 5.133 4.320 -0.004 0.000 0.291 364 A C -0.526 177.276 177.584 0.363 0.000 1.160 364 A CA -0.628 51.588 52.037 0.298 0.000 0.747 364 A CB 0.295 19.457 19.000 0.269 0.000 1.170 364 A HN 0.843 nan 8.150 nan 0.000 0.458 365 A N 1.884 124.859 122.820 0.258 0.000 2.425 365 A HA 0.434 4.752 4.320 -0.004 0.000 0.242 365 A C 0.207 177.923 177.584 0.220 0.000 1.077 365 A CA -0.094 52.069 52.037 0.210 0.000 0.781 365 A CB 0.181 19.244 19.000 0.106 0.000 1.020 365 A HN 0.776 nan 8.150 nan 0.000 0.494 366 D N 1.682 122.187 120.400 0.175 0.000 2.422 366 D HA 0.114 4.752 4.640 -0.004 0.000 0.227 366 D C 0.719 177.116 176.300 0.161 0.000 1.190 366 D CA -0.174 53.956 54.000 0.218 0.000 0.905 366 D CB 0.437 41.320 40.800 0.139 0.000 1.034 366 D HN 0.527 nan 8.370 nan 0.000 0.507 367 K N 2.400 122.878 120.400 0.130 0.000 2.147 367 K HA -0.186 4.132 4.320 -0.004 0.000 0.205 367 K C 1.581 178.227 176.600 0.077 0.000 1.049 367 K CA 0.924 57.249 56.287 0.065 0.000 0.936 367 K CB 0.273 32.795 32.500 0.037 0.000 0.722 367 K HN 0.517 nan 8.250 nan 0.000 0.446 368 E N 0.582 120.851 120.200 0.114 0.000 2.112 368 E HA -0.121 4.226 4.350 -0.004 0.000 0.190 368 E C 1.879 178.568 176.600 0.147 0.000 0.979 368 E CA 1.364 57.832 56.400 0.113 0.000 0.814 368 E CB 0.190 29.955 29.700 0.109 0.000 0.762 368 E HN 0.248 nan 8.360 nan 0.000 0.460 369 S N -1.065 114.749 115.700 0.191 0.000 2.425 369 S HA -0.033 4.434 4.470 -0.004 0.000 0.225 369 S C 2.044 176.881 174.600 0.396 0.000 1.024 369 S CA 0.982 59.334 58.200 0.254 0.000 0.951 369 S CB -0.201 63.135 63.200 0.226 0.000 0.796 369 S HN 0.124 nan 8.310 nan 0.000 0.498 370 T N 2.186 116.925 114.554 0.309 0.000 2.708 370 T HA -0.108 4.239 4.350 -0.004 0.000 0.266 370 T C 1.934 176.726 174.700 0.152 0.000 1.037 370 T CA 1.865 64.066 62.100 0.170 0.000 1.146 370 T CB -0.496 68.333 68.868 -0.064 0.000 0.865 370 T HN 0.478 nan 8.240 nan 0.000 0.435 371 Q N 1.253 121.109 119.800 0.094 0.000 2.124 371 Q HA -0.036 4.301 4.340 -0.004 0.000 0.202 371 Q C 2.122 178.253 176.000 0.218 0.000 0.977 371 Q CA 1.683 57.539 55.803 0.087 0.000 0.850 371 Q CB -0.198 28.563 28.738 0.039 0.000 0.901 371 Q HN 0.424 nan 8.270 nan 0.000 0.429 372 K N -0.978 119.564 120.400 0.236 0.000 2.025 372 K HA -0.061 4.256 4.320 -0.004 0.000 0.207 372 K C 1.932 178.757 176.600 0.374 0.000 1.049 372 K CA 1.045 57.487 56.287 0.258 0.000 0.933 372 K CB -0.290 32.339 32.500 0.215 0.000 0.714 372 K HN 0.251 nan 8.250 nan 0.000 0.438 373 A N 0.887 124.000 122.820 0.488 0.000 1.908 373 A HA -0.212 4.105 4.320 -0.004 0.000 0.218 373 A C 2.012 180.060 177.584 0.774 0.000 1.181 373 A CA 1.576 54.031 52.037 0.696 0.000 0.627 373 A CB -0.898 18.600 19.000 0.831 0.000 0.818 373 A HN 0.525 nan 8.150 nan 0.000 0.445 374 F N 1.034 121.279 119.950 0.492 0.000 2.171 374 F HA -0.188 4.336 4.527 -0.004 0.000 0.300 374 F C 1.719 177.637 175.800 0.196 0.000 1.090 374 F CA 2.075 60.230 58.000 0.258 0.000 1.293 374 F CB -0.099 38.798 39.000 -0.172 0.000 1.013 374 F HN 0.230 nan 8.300 nan 0.000 0.486 375 D N 0.064 120.641 120.400 0.296 0.000 2.144 375 D HA -0.088 4.549 4.640 -0.004 0.000 0.200 375 D C 2.470 178.798 176.300 0.047 0.000 0.978 375 D CA 1.374 55.461 54.000 0.145 0.000 0.833 375 D CB -1.003 39.902 40.800 0.174 0.000 0.961 375 D HN 0.435 nan 8.370 nan 0.000 0.470 376 G N 1.226 110.092 108.800 0.110 0.000 2.433 376 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.216 376 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.216 376 G C 1.570 176.410 174.900 -0.099 0.000 1.186 376 G CA 0.285 45.377 45.100 -0.013 0.000 0.779 376 G HN 0.156 nan 8.290 nan 0.000 0.543 377 I N 1.408 121.966 120.570 -0.019 0.000 2.226 377 I HA -0.122 4.046 4.170 -0.004 0.000 0.245 377 I C 2.906 178.949 176.117 -0.124 0.000 1.100 377 I CA 1.416 62.685 61.300 -0.052 0.000 1.374 377 I CB -1.574 36.490 38.000 0.107 0.000 1.057 377 I HN 0.100 nan 8.210 nan 0.000 0.413 378 T N 1.420 115.833 114.554 -0.233 0.000 2.720 378 T HA -0.159 4.188 4.350 -0.004 0.000 0.268 378 T C 1.771 176.397 174.700 -0.124 0.000 1.037 378 T CA 1.414 63.367 62.100 -0.244 0.000 1.144 378 T CB -0.197 68.470 68.868 -0.335 0.000 0.864 378 T HN 0.288 nan 8.240 nan 0.000 0.444 379 N N 0.761 119.402 118.700 -0.098 0.000 2.188 379 N HA -0.050 4.687 4.740 -0.004 0.000 0.184 379 N C 1.859 177.325 175.510 -0.074 0.000 1.018 379 N CA 0.899 53.907 53.050 -0.070 0.000 0.858 379 N CB -0.204 38.248 38.487 -0.059 0.000 0.989 379 N HN 0.474 nan 8.380 nan 0.000 0.426 380 K N 1.085 121.428 120.400 -0.096 0.000 2.002 380 K HA -0.072 4.246 4.320 -0.004 0.000 0.209 380 K C 1.839 178.407 176.600 -0.054 0.000 1.048 380 K CA 1.151 57.385 56.287 -0.088 0.000 0.930 380 K CB -0.073 32.355 32.500 -0.119 0.000 0.714 380 K HN -0.136 nan 8.250 nan 0.000 0.438 381 V N 2.264 122.147 119.914 -0.052 0.000 2.332 381 V HA -0.252 3.865 4.120 -0.004 0.000 0.248 381 V C 2.007 178.084 176.094 -0.029 0.000 1.055 381 V CA 1.978 64.260 62.300 -0.030 0.000 1.038 381 V CB -0.729 31.077 31.823 -0.028 0.000 0.651 381 V HN 0.416 nan 8.190 nan 0.000 0.450 382 N N 0.062 118.738 118.700 -0.039 0.000 2.244 382 N HA -0.108 4.629 4.740 -0.004 0.000 0.183 382 N C 2.120 177.613 175.510 -0.028 0.000 1.016 382 N CA 1.582 54.612 53.050 -0.033 0.000 0.866 382 N CB -0.345 38.122 38.487 -0.033 0.000 0.980 382 N HN 0.394 nan 8.380 nan 0.000 0.430 383 S N 0.173 115.856 115.700 -0.027 0.000 2.356 383 S HA -0.050 4.417 4.470 -0.004 0.000 0.223 383 S C 2.178 176.773 174.600 -0.008 0.000 1.032 383 S CA 0.773 58.963 58.200 -0.018 0.000 1.005 383 S CB -0.239 62.948 63.200 -0.021 0.000 0.867 383 S HN 0.084 nan 8.310 nan 0.000 0.449 384 V N 1.762 121.675 119.914 -0.002 0.000 2.490 384 V HA -0.138 3.980 4.120 -0.004 0.000 0.250 384 V C 1.931 178.015 176.094 -0.017 0.000 1.061 384 V CA 1.454 63.766 62.300 0.020 0.000 1.064 384 V CB -0.597 31.252 31.823 0.044 0.000 0.670 384 V HN 0.445 nan 8.190 nan 0.000 0.461 385 I N 0.292 120.839 120.570 -0.038 0.000 2.339 385 I HA -0.112 4.056 4.170 -0.004 0.000 0.245 385 I C 2.516 178.581 176.117 -0.086 0.000 1.096 385 I CA 1.406 62.660 61.300 -0.078 0.000 1.408 385 I CB -0.275 37.691 38.000 -0.057 0.000 1.092 385 I HN 0.449 nan 8.210 nan 0.000 0.423 386 E N 0.873 121.041 120.200 -0.054 0.000 2.474 386 E HA -0.063 4.284 4.350 -0.004 0.000 0.194 386 E C 1.402 177.980 176.600 -0.038 0.000 1.041 386 E CA 0.175 56.546 56.400 -0.048 0.000 0.874 386 E CB 0.094 29.774 29.700 -0.033 0.000 0.914 386 E HN 0.255 nan 8.360 nan 0.000 0.498 387 K N 0.568 120.951 120.400 -0.029 0.000 2.486 387 K HA 0.062 4.380 4.320 -0.004 0.000 0.194 387 K C 0.657 177.249 176.600 -0.014 0.000 1.033 387 K CA 0.066 56.348 56.287 -0.008 0.000 1.004 387 K CB -0.156 32.353 32.500 0.016 0.000 0.798 387 K HN 0.231 nan 8.250 nan 0.000 0.495 388 M N 2.365 121.926 119.600 -0.066 0.000 2.220 388 M HA 0.040 4.517 4.480 -0.004 0.000 0.343 388 M C -0.445 175.796 176.300 -0.099 0.000 1.470 388 M CA -0.331 54.898 55.300 -0.118 0.000 1.161 388 M CB -0.042 32.399 32.600 -0.264 0.000 1.737 388 M HN -0.165 nan 8.290 nan 0.000 0.464 389 N N 2.708 121.375 118.700 -0.056 0.000 2.470 389 N HA 0.261 4.998 4.740 -0.004 0.000 0.268 389 N C -1.264 174.199 175.510 -0.078 0.000 1.136 389 N CA 0.155 53.180 53.050 -0.041 0.000 0.961 389 N CB 0.721 39.212 38.487 0.006 0.000 1.067 389 N HN 0.672 nan 8.380 nan 0.000 0.468 390 T N 2.720 117.232 114.554 -0.070 0.000 2.930 390 T HA 0.340 4.687 4.350 -0.004 0.000 0.313 390 T C -0.926 173.751 174.700 -0.038 0.000 1.019 390 T CA -0.752 61.298 62.100 -0.083 0.000 1.004 390 T CB 0.154 68.959 68.868 -0.105 0.000 0.987 390 T HN 0.605 nan 8.240 nan 0.000 0.456 391 Q N 3.575 123.361 119.800 -0.024 0.000 2.378 391 Q HA 0.568 4.905 4.340 -0.004 0.000 0.276 391 Q C -0.758 175.273 176.000 0.052 0.000 1.083 391 Q CA -1.187 54.634 55.803 0.031 0.000 0.856 391 Q CB 1.593 30.358 28.738 0.045 0.000 1.383 391 Q HN 0.637 nan 8.270 nan 0.000 0.458 392 F N 0.753 120.681 119.950 -0.036 0.000 2.506 392 F HA 0.377 4.901 4.527 -0.004 0.000 0.371 392 F C 0.002 175.784 175.800 -0.029 0.000 1.078 392 F CA 0.765 58.743 58.000 -0.038 0.000 1.195 392 F CB 0.098 39.079 39.000 -0.031 0.000 1.099 392 F HN 0.795 nan 8.300 nan 0.000 0.548 393 E N 3.375 123.376 120.200 -0.331 0.000 2.416 393 E HA 0.732 5.079 4.350 -0.004 0.000 0.273 393 E C -0.625 175.782 176.600 -0.321 0.000 0.935 393 E CA -0.263 56.043 56.400 -0.157 0.000 0.784 393 E CB 1.343 30.998 29.700 -0.075 0.000 1.301 393 E HN 0.789 nan 8.360 nan 0.000 0.454 394 A N -0.721 122.033 122.820 -0.109 0.000 2.055 394 A HA 0.490 4.807 4.320 -0.004 0.000 0.205 394 A C 1.782 179.316 177.584 -0.083 0.000 1.235 394 A CA 1.840 53.813 52.037 -0.106 0.000 0.822 394 A CB -0.232 18.779 19.000 0.018 0.000 0.903 394 A HN 1.629 nan 8.150 nan 0.000 0.473 395 V N -1.131 118.766 119.914 -0.027 0.000 0.558 395 V HA -0.305 3.812 4.120 -0.004 0.000 0.092 395 V C 1.461 177.564 176.094 0.014 0.000 2.022 395 V CA 1.657 63.955 62.300 -0.004 0.000 3.478 395 V CB -2.149 29.651 31.823 -0.038 0.000 0.770 395 V HN 1.151 nan 8.190 nan 0.000 0.801 396 G N 2.908 111.698 108.800 -0.018 0.000 2.367 396 G HA2 0.459 4.417 3.960 -0.004 0.000 0.280 396 G HA3 0.459 4.417 3.960 -0.004 0.000 0.280 396 G C -0.360 174.529 174.900 -0.020 0.000 1.175 396 G CA 0.049 45.144 45.100 -0.009 0.000 1.001 396 G HN 0.644 nan 8.290 nan 0.000 0.437 397 K N 2.112 122.503 120.400 -0.015 0.000 2.221 397 K HA 0.413 4.730 4.320 -0.004 0.000 0.243 397 K C -0.548 175.879 176.600 -0.287 0.000 0.968 397 K CA -0.872 55.323 56.287 -0.155 0.000 0.846 397 K CB 2.177 34.565 32.500 -0.187 0.000 1.141 397 K HN 0.363 nan 8.250 nan 0.000 0.434 398 E N 1.701 121.605 120.200 -0.494 0.000 2.151 398 E HA 0.374 4.721 4.350 -0.004 0.000 0.275 398 E C -1.014 175.170 176.600 -0.694 0.000 0.936 398 E CA -0.355 55.797 56.400 -0.412 0.000 0.777 398 E CB 0.971 30.500 29.700 -0.286 0.000 1.108 398 E HN 0.300 nan 8.360 nan 0.000 0.401 399 F N 0.240 120.191 119.950 0.001 0.000 2.588 399 F HA 0.209 4.733 4.527 -0.004 0.000 0.310 399 F C 0.883 176.701 175.800 0.029 0.000 1.082 399 F CA -0.846 57.163 58.000 0.015 0.000 0.929 399 F CB 1.652 40.661 39.000 0.015 0.000 1.254 399 F HN 0.277 nan 8.300 nan 0.000 0.455 400 S N 0.832 116.676 115.700 0.240 0.000 2.661 400 S HA 0.252 4.720 4.470 -0.004 0.000 0.265 400 S C 0.761 175.445 174.600 0.140 0.000 1.225 400 S CA -0.565 57.734 58.200 0.166 0.000 0.986 400 S CB 0.652 63.944 63.200 0.154 0.000 1.008 400 S HN 0.602 nan 8.310 nan 0.000 0.565 401 N N 0.114 118.880 118.700 0.109 0.000 2.381 401 N HA 0.073 4.811 4.740 -0.004 0.000 0.182 401 N C 0.894 176.443 175.510 0.065 0.000 1.025 401 N CA 0.767 53.865 53.050 0.080 0.000 0.888 401 N CB -0.606 37.922 38.487 0.069 0.000 0.965 401 N HN 0.560 nan 8.380 nan 0.000 0.438 402 L N 0.413 121.680 121.223 0.074 0.000 2.741 402 L HA 0.203 4.540 4.340 -0.004 0.000 0.237 402 L C 0.164 177.067 176.870 0.056 0.000 1.178 402 L CA 0.198 55.072 54.840 0.057 0.000 0.973 402 L CB 0.232 42.326 42.059 0.058 0.000 1.255 402 L HN -0.048 nan 8.230 nan 0.000 0.498 403 E N -0.358 119.882 120.200 0.067 0.000 2.869 403 E HA 0.144 4.491 4.350 -0.004 0.000 0.207 403 E C 1.100 177.674 176.600 -0.044 0.000 0.986 403 E CA -0.218 56.211 56.400 0.049 0.000 1.131 403 E CB 0.610 30.407 29.700 0.163 0.000 1.098 403 E HN 0.274 nan 8.360 nan 0.000 0.459 404 R N 0.393 120.872 120.500 -0.035 0.000 2.120 404 R HA -0.039 4.299 4.340 -0.004 0.000 0.234 404 R C 1.959 178.187 176.300 -0.120 0.000 1.123 404 R CA 0.991 57.049 56.100 -0.069 0.000 0.975 404 R CB 0.056 30.338 30.300 -0.029 0.000 0.866 404 R HN 0.103 nan 8.270 nan 0.000 0.446 405 R N 0.263 120.704 120.500 -0.099 0.000 2.066 405 R HA -0.102 4.235 4.340 -0.004 0.000 0.232 405 R C 2.268 178.464 176.300 -0.173 0.000 1.131 405 R CA 1.001 57.038 56.100 -0.105 0.000 0.955 405 R CB -0.436 29.826 30.300 -0.063 0.000 0.851 405 R HN 0.072 nan 8.270 nan 0.000 0.432 406 L N 1.682 122.781 121.223 -0.207 0.000 2.042 406 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 406 L C 2.235 178.679 176.870 -0.709 0.000 1.076 406 L CA 1.883 56.536 54.840 -0.312 0.000 0.749 406 L CB -0.497 41.451 42.059 -0.186 0.000 0.893 406 L HN 0.208 nan 8.230 nan 0.000 0.432 407 E N -1.012 118.623 120.200 -0.943 0.000 2.110 407 E HA -0.275 4.072 4.350 -0.004 0.000 0.193 407 E C 2.035 178.358 176.600 -0.461 0.000 0.988 407 E CA 1.365 57.090 56.400 -1.125 0.000 0.804 407 E CB -0.344 29.010 29.700 -0.576 0.000 0.745 407 E HN 0.680 nan 8.360 nan 0.000 0.458 408 N N 0.465 118.993 118.700 -0.286 0.000 2.300 408 N HA -0.128 4.609 4.740 -0.004 0.000 0.179 408 N C 2.218 177.654 175.510 -0.124 0.000 1.016 408 N CA 0.454 53.412 53.050 -0.152 0.000 0.876 408 N CB -0.039 38.383 38.487 -0.108 0.000 0.979 408 N HN 0.296 nan 8.380 nan 0.000 0.432 409 L N 1.294 122.428 121.223 -0.148 0.000 2.012 409 L HA -0.220 4.117 4.340 -0.004 0.000 0.210 409 L C 2.222 179.056 176.870 -0.061 0.000 1.073 409 L CA 1.583 56.367 54.840 -0.093 0.000 0.748 409 L CB -0.534 41.474 42.059 -0.086 0.000 0.891 409 L HN 0.246 nan 8.230 nan 0.000 0.431 410 N N 0.048 118.696 118.700 -0.087 0.000 2.104 410 N HA -0.293 4.444 4.740 -0.004 0.000 0.190 410 N C 1.903 177.437 175.510 0.040 0.000 1.024 410 N CA 1.785 54.849 53.050 0.024 0.000 0.853 410 N CB -0.121 38.429 38.487 0.105 0.000 1.008 410 N HN 0.218 nan 8.380 nan 0.000 0.424 411 K N 0.411 120.809 120.400 -0.004 0.000 2.002 411 K HA -0.204 4.114 4.320 -0.004 0.000 0.209 411 K C 1.892 178.498 176.600 0.010 0.000 1.048 411 K CA 1.353 57.649 56.287 0.016 0.000 0.930 411 K CB -0.192 32.304 32.500 -0.006 0.000 0.714 411 K HN -0.007 nan 8.250 nan 0.000 0.438 412 K N 1.217 121.605 120.400 -0.020 0.000 2.152 412 K HA -0.141 4.176 4.320 -0.004 0.000 0.206 412 K C 1.981 178.555 176.600 -0.043 0.000 1.048 412 K CA 1.604 57.870 56.287 -0.035 0.000 0.933 412 K CB -0.223 32.247 32.500 -0.050 0.000 0.721 412 K HN 0.277 nan 8.250 nan 0.000 0.447 413 M N -0.355 119.236 119.600 -0.015 0.000 2.160 413 M HA -0.114 4.363 4.480 -0.004 0.000 0.264 413 M C 1.680 178.024 176.300 0.075 0.000 1.073 413 M CA 1.773 57.065 55.300 -0.013 0.000 1.142 413 M CB -0.069 32.576 32.600 0.076 0.000 1.358 413 M HN 0.098 nan 8.290 nan 0.000 0.422 414 E N 0.910 121.196 120.200 0.143 0.000 2.077 414 E HA -0.198 4.149 4.350 -0.004 0.000 0.193 414 E C 1.445 178.154 176.600 0.182 0.000 0.989 414 E CA 1.745 58.273 56.400 0.213 0.000 0.800 414 E CB -0.116 29.678 29.700 0.157 0.000 0.746 414 E HN 0.494 nan 8.360 nan 0.000 0.452 415 D N -0.915 119.542 120.400 0.094 0.000 2.144 415 D HA -0.086 4.552 4.640 -0.004 0.000 0.199 415 D C 1.816 178.135 176.300 0.032 0.000 0.984 415 D CA 1.287 55.330 54.000 0.070 0.000 0.834 415 D CB -0.662 40.154 40.800 0.027 0.000 0.955 415 D HN 0.332 nan 8.370 nan 0.000 0.465 416 G N -0.136 108.630 108.800 -0.057 0.000 2.446 416 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.217 416 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.217 416 G C 1.514 176.313 174.900 -0.169 0.000 1.168 416 G CA 0.292 45.280 45.100 -0.186 0.000 0.771 416 G HN 0.259 nan 8.290 nan 0.000 0.551 417 F N -0.061 119.939 119.950 0.084 0.000 2.186 417 F HA 0.066 4.590 4.527 -0.004 0.000 0.299 417 F C 2.436 178.377 175.800 0.235 0.000 1.090 417 F CA 0.461 58.547 58.000 0.142 0.000 1.307 417 F CB -0.234 38.921 39.000 0.258 0.000 1.019 417 F HN 0.119 nan 8.300 nan 0.000 0.489 418 L N 0.484 121.936 121.223 0.381 0.000 2.043 418 L HA -0.259 4.079 4.340 -0.004 0.000 0.212 418 L C 1.754 178.743 176.870 0.199 0.000 1.075 418 L CA 1.994 57.017 54.840 0.305 0.000 0.752 418 L CB -0.772 41.432 42.059 0.242 0.000 0.891 418 L HN -0.022 nan 8.230 nan 0.000 0.432 419 D N -1.115 119.353 120.400 0.113 0.000 2.123 419 D HA -0.119 4.518 4.640 -0.004 0.000 0.200 419 D C 2.366 178.699 176.300 0.055 0.000 0.976 419 D CA 1.429 55.460 54.000 0.052 0.000 0.831 419 D CB -0.310 40.480 40.800 -0.018 0.000 0.974 419 D HN 0.265 nan 8.370 nan 0.000 0.469 420 V N 0.100 120.024 119.914 0.016 0.000 2.255 420 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 420 V C 2.145 178.219 176.094 -0.033 0.000 1.051 420 V CA 1.610 63.868 62.300 -0.070 0.000 1.018 420 V CB -0.647 31.060 31.823 -0.193 0.000 0.641 420 V HN 0.292 nan 8.190 nan 0.000 0.445 421 W N -0.002 121.384 121.300 0.143 0.000 2.363 421 W HA -0.160 4.497 4.660 -0.005 0.000 0.296 421 W C 2.677 179.173 176.519 -0.038 0.000 1.212 421 W CA 1.502 58.913 57.345 0.109 0.000 1.260 421 W CB -0.743 28.819 29.460 0.170 0.000 1.131 421 W HN 0.137 nan 8.180 nan 0.000 0.530 422 T N -0.526 114.137 114.554 0.181 0.000 2.674 422 T HA -0.303 4.044 4.350 -0.004 0.000 0.265 422 T C 1.353 176.062 174.700 0.014 0.000 1.039 422 T CA 1.626 63.732 62.100 0.010 0.000 1.150 422 T CB -0.866 68.002 68.868 0.002 0.000 0.864 422 T HN 0.124 nan 8.240 nan 0.000 0.427 423 Y N 2.753 123.024 120.300 -0.048 0.000 2.128 423 Y HA -0.212 4.335 4.550 -0.005 0.000 0.284 423 Y C 2.278 178.146 175.900 -0.055 0.000 1.154 423 Y CA 1.480 59.546 58.100 -0.056 0.000 1.149 423 Y CB -0.498 37.930 38.460 -0.053 0.000 0.976 423 Y HN 0.132 nan 8.280 nan 0.000 0.505 424 N N 0.209 118.941 118.700 0.053 0.000 2.120 424 N HA -0.174 4.563 4.740 -0.004 0.000 0.188 424 N C 1.965 177.444 175.510 -0.052 0.000 1.024 424 N CA 1.564 54.609 53.050 -0.009 0.000 0.852 424 N CB -0.894 37.622 38.487 0.049 0.000 1.003 424 N HN 0.503 nan 8.380 nan 0.000 0.424 425 A N 1.616 124.374 122.820 -0.103 0.000 1.873 425 A HA -0.123 4.194 4.320 -0.004 0.000 0.215 425 A C 2.062 179.498 177.584 -0.247 0.000 1.186 425 A CA 1.188 53.040 52.037 -0.308 0.000 0.616 425 A CB -0.359 18.023 19.000 -1.030 0.000 0.823 425 A HN 0.179 nan 8.150 nan 0.000 0.442 426 E N -0.351 119.702 120.200 -0.244 0.000 2.038 426 E HA -0.206 4.142 4.350 -0.004 0.000 0.195 426 E C 1.955 178.434 176.600 -0.201 0.000 1.000 426 E CA 1.265 57.541 56.400 -0.208 0.000 0.803 426 E CB -0.458 29.122 29.700 -0.201 0.000 0.750 426 E HN 0.448 nan 8.360 nan 0.000 0.448 427 L N 0.641 121.699 121.223 -0.276 0.000 2.093 427 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 427 L C 2.478 179.266 176.870 -0.136 0.000 1.085 427 L CA 0.849 55.539 54.840 -0.249 0.000 0.755 427 L CB -0.797 41.035 42.059 -0.378 0.000 0.904 427 L HN 0.133 nan 8.230 nan 0.000 0.435 428 L N -1.299 119.867 121.223 -0.095 0.000 2.042 428 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 428 L C 2.361 179.217 176.870 -0.023 0.000 1.076 428 L CA 1.643 56.467 54.840 -0.027 0.000 0.749 428 L CB -0.527 41.557 42.059 0.041 0.000 0.893 428 L HN 0.030 nan 8.230 nan 0.000 0.432 429 V N -0.452 119.439 119.914 -0.038 0.000 2.358 429 V HA -0.273 3.844 4.120 -0.004 0.000 0.246 429 V C 2.540 178.612 176.094 -0.037 0.000 1.047 429 V CA 1.895 64.179 62.300 -0.027 0.000 1.035 429 V CB -0.433 31.368 31.823 -0.036 0.000 0.658 429 V HN 0.443 nan 8.190 nan 0.000 0.452 430 L N -1.152 120.034 121.223 -0.061 0.000 2.046 430 L HA -0.219 4.118 4.340 -0.004 0.000 0.208 430 L C 2.522 179.365 176.870 -0.045 0.000 1.077 430 L CA 1.776 56.582 54.840 -0.057 0.000 0.747 430 L CB -0.452 41.560 42.059 -0.079 0.000 0.896 430 L HN 0.331 nan 8.230 nan 0.000 0.432 431 M N -1.053 118.518 119.600 -0.048 0.000 2.099 431 M HA -0.152 4.325 4.480 -0.004 0.000 0.262 431 M C 2.114 178.399 176.300 -0.024 0.000 1.067 431 M CA 1.390 56.669 55.300 -0.035 0.000 1.124 431 M CB -0.375 32.203 32.600 -0.037 0.000 1.353 431 M HN 0.091 nan 8.290 nan 0.000 0.410 432 E N 0.517 120.704 120.200 -0.022 0.000 2.268 432 E HA -0.102 4.246 4.350 -0.004 0.000 0.195 432 E C 1.547 178.138 176.600 -0.016 0.000 0.995 432 E CA 0.857 57.244 56.400 -0.021 0.000 0.836 432 E CB -0.420 29.271 29.700 -0.014 0.000 0.763 432 E HN 0.456 nan 8.360 nan 0.000 0.491 433 N N 0.974 119.668 118.700 -0.010 0.000 2.207 433 N HA -0.145 4.592 4.740 -0.004 0.000 0.182 433 N C 1.733 177.246 175.510 0.005 0.000 1.020 433 N CA 1.249 54.298 53.050 -0.000 0.000 0.858 433 N CB -0.154 38.331 38.487 -0.003 0.000 0.991 433 N HN 0.460 nan 8.380 nan 0.000 0.427 434 E N 0.722 120.921 120.200 -0.002 0.000 2.208 434 E HA -0.063 4.284 4.350 -0.004 0.000 0.193 434 E C 1.609 178.222 176.600 0.022 0.000 0.988 434 E CA 0.669 57.072 56.400 0.005 0.000 0.828 434 E CB 0.101 29.797 29.700 -0.006 0.000 0.763 434 E HN 0.073 nan 8.360 nan 0.000 0.478 435 R N 0.576 121.084 120.500 0.014 0.000 2.075 435 R HA -0.027 4.310 4.340 -0.004 0.000 0.232 435 R C 2.338 178.662 176.300 0.040 0.000 1.126 435 R CA 1.771 57.886 56.100 0.025 0.000 0.963 435 R CB -1.001 29.291 30.300 -0.013 0.000 0.858 435 R HN 0.284 nan 8.270 nan 0.000 0.435 436 T N 2.573 117.134 114.554 0.012 0.000 2.674 436 T HA -0.070 4.277 4.350 -0.004 0.000 0.265 436 T C 2.099 176.841 174.700 0.070 0.000 1.039 436 T CA 1.157 63.265 62.100 0.014 0.000 1.150 436 T CB -0.270 68.606 68.868 0.013 0.000 0.864 436 T HN 0.119 nan 8.240 nan 0.000 0.427 437 L N 0.947 122.222 121.223 0.087 0.000 2.012 437 L HA -0.151 4.187 4.340 -0.004 0.000 0.210 437 L C 2.531 179.449 176.870 0.080 0.000 1.073 437 L CA 1.348 56.245 54.840 0.095 0.000 0.748 437 L CB -0.754 41.326 42.059 0.035 0.000 0.891 437 L HN 0.185 nan 8.230 nan 0.000 0.431 438 D N -0.247 120.212 120.400 0.098 0.000 2.144 438 D HA -0.206 4.432 4.640 -0.004 0.000 0.199 438 D C 1.891 178.279 176.300 0.148 0.000 0.984 438 D CA 1.070 55.175 54.000 0.175 0.000 0.834 438 D CB -0.201 40.729 40.800 0.216 0.000 0.955 438 D HN 0.182 nan 8.370 nan 0.000 0.465 439 F N 1.847 121.745 119.950 -0.086 0.000 2.069 439 F HA -0.243 4.281 4.527 -0.005 0.000 0.298 439 F C 2.412 178.051 175.800 -0.268 0.000 1.113 439 F CA 1.641 59.514 58.000 -0.213 0.000 1.214 439 F CB -0.465 38.371 39.000 -0.272 0.000 0.978 439 F HN 0.071 nan 8.300 nan 0.000 0.474 440 H N -0.503 118.421 119.070 -0.243 0.000 2.352 440 H HA -0.176 4.377 4.556 -0.005 0.000 0.299 440 H C 2.045 177.138 175.328 -0.391 0.000 1.097 440 H CA 1.744 57.593 56.048 -0.331 0.000 1.311 440 H CB -0.834 28.800 29.762 -0.213 0.000 1.377 440 H HN 0.306 nan 8.280 nan 0.000 0.504 441 D N 0.262 120.565 120.400 -0.161 0.000 2.106 441 D HA -0.154 4.483 4.640 -0.004 0.000 0.191 441 D C 2.462 178.567 176.300 -0.324 0.000 0.997 441 D CA 1.723 55.611 54.000 -0.187 0.000 0.834 441 D CB -0.231 40.583 40.800 0.023 0.000 0.956 441 D HN 0.230 nan 8.370 nan 0.000 0.448 442 S N -0.420 114.936 115.700 -0.574 0.000 2.370 442 S HA -0.178 4.289 4.470 -0.004 0.000 0.226 442 S C 1.818 176.028 174.600 -0.650 0.000 1.033 442 S CA 1.433 59.033 58.200 -0.999 0.000 1.011 442 S CB -0.344 62.003 63.200 -1.422 0.000 0.852 442 S HN 0.215 nan 8.310 nan 0.000 0.457 443 N N 1.097 119.372 118.700 -0.709 0.000 2.104 443 N HA -0.071 4.666 4.740 -0.004 0.000 0.190 443 N C 1.784 176.874 175.510 -0.701 0.000 1.024 443 N CA 1.500 54.091 53.050 -0.765 0.000 0.853 443 N CB -0.944 36.901 38.487 -1.070 0.000 1.008 443 N HN 0.317 nan 8.380 nan 0.000 0.424 444 V N 1.284 120.804 119.914 -0.656 0.000 2.307 444 V HA -0.207 3.911 4.120 -0.004 0.000 0.245 444 V C 2.392 178.392 176.094 -0.157 0.000 1.045 444 V CA 1.515 63.580 62.300 -0.391 0.000 1.024 444 V CB -0.449 31.196 31.823 -0.297 0.000 0.651 444 V HN 0.268 nan 8.190 nan 0.000 0.449 445 K N 1.057 121.368 120.400 -0.147 0.000 2.074 445 K HA -0.206 4.112 4.320 -0.004 0.000 0.209 445 K C 1.784 178.440 176.600 0.093 0.000 1.048 445 K CA 1.998 58.310 56.287 0.042 0.000 0.926 445 K CB -0.404 32.127 32.500 0.050 0.000 0.713 445 K HN 0.458 nan 8.250 nan 0.000 0.444 446 N N 0.237 118.905 118.700 -0.053 0.000 2.270 446 N HA -0.112 4.625 4.740 -0.004 0.000 0.181 446 N C 1.528 177.057 175.510 0.033 0.000 1.016 446 N CA 0.937 53.976 53.050 -0.018 0.000 0.870 446 N CB -0.246 38.181 38.487 -0.100 0.000 0.979 446 N HN 0.162 nan 8.380 nan 0.000 0.431 447 L N 0.221 121.447 121.223 0.005 0.000 2.093 447 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 447 L C 2.122 179.105 176.870 0.188 0.000 1.085 447 L CA 1.390 56.269 54.840 0.066 0.000 0.755 447 L CB -0.862 41.194 42.059 -0.005 0.000 0.904 447 L HN 0.107 nan 8.230 nan 0.000 0.435 448 Y N 0.271 120.648 120.300 0.127 0.000 2.114 448 Y HA -0.251 4.297 4.550 -0.004 0.000 0.284 448 Y C 2.268 178.320 175.900 0.252 0.000 1.143 448 Y CA 2.117 60.371 58.100 0.256 0.000 1.135 448 Y CB -0.261 38.383 38.460 0.306 0.000 0.980 448 Y HN 0.264 nan 8.280 nan 0.000 0.499 449 D N 0.080 120.649 120.400 0.281 0.000 2.178 449 D HA -0.174 4.463 4.640 -0.004 0.000 0.201 449 D C 2.038 178.361 176.300 0.039 0.000 0.980 449 D CA 1.267 55.354 54.000 0.145 0.000 0.842 449 D CB -0.259 40.640 40.800 0.164 0.000 0.948 449 D HN 0.364 nan 8.370 nan 0.000 0.472 450 K N 0.385 120.819 120.400 0.057 0.000 2.097 450 K HA -0.078 4.240 4.320 -0.004 0.000 0.205 450 K C 1.834 178.433 176.600 -0.002 0.000 1.050 450 K CA 0.655 56.964 56.287 0.036 0.000 0.938 450 K CB 0.156 32.696 32.500 0.066 0.000 0.718 450 K HN -0.051 nan 8.250 nan 0.000 0.442 451 V N 1.005 120.912 119.914 -0.010 0.000 2.407 451 V HA -0.145 3.972 4.120 -0.004 0.000 0.245 451 V C 2.473 178.343 176.094 -0.373 0.000 1.041 451 V CA 1.603 63.838 62.300 -0.107 0.000 1.040 451 V CB -0.455 31.383 31.823 0.025 0.000 0.671 451 V HN 0.374 nan 8.190 nan 0.000 0.455 452 R N -0.108 120.136 120.500 -0.428 0.000 2.083 452 R HA -0.180 4.157 4.340 -0.004 0.000 0.237 452 R C 2.235 178.369 176.300 -0.277 0.000 1.137 452 R CA 1.990 57.787 56.100 -0.505 0.000 0.951 452 R CB -0.279 29.888 30.300 -0.222 0.000 0.851 452 R HN 0.387 nan 8.270 nan 0.000 0.434 453 M N 0.308 119.821 119.600 -0.144 0.000 2.539 453 M HA -0.160 4.317 4.480 -0.004 0.000 0.261 453 M C 1.939 178.189 176.300 -0.083 0.000 1.069 453 M CA 1.433 56.685 55.300 -0.080 0.000 1.081 453 M CB 0.123 32.705 32.600 -0.031 0.000 1.412 453 M HN 0.301 nan 8.290 nan 0.000 0.482 454 Q N 0.020 119.750 119.800 -0.118 0.000 2.084 454 Q HA -0.007 4.331 4.340 -0.004 0.000 0.194 454 Q C 2.079 178.020 176.000 -0.098 0.000 0.969 454 Q CA 0.994 56.745 55.803 -0.087 0.000 0.829 454 Q CB -0.043 28.651 28.738 -0.074 0.000 0.904 454 Q HN 0.477 nan 8.270 nan 0.000 0.464 455 L N 0.214 121.325 121.223 -0.187 0.000 2.012 455 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 455 L C 1.402 178.211 176.870 -0.102 0.000 1.073 455 L CA 1.009 55.748 54.840 -0.168 0.000 0.748 455 L CB -0.667 41.152 42.059 -0.400 0.000 0.891 455 L HN 0.293 nan 8.230 nan 0.000 0.431 456 R N -0.611 119.811 120.500 -0.130 0.000 3.896 456 R HA -0.316 4.021 4.340 -0.004 0.000 0.391 456 R C 1.437 177.738 176.300 0.002 0.000 0.244 456 R CA 2.015 58.085 56.100 -0.049 0.000 1.261 456 R CB -1.531 28.760 30.300 -0.014 0.000 0.966 456 R HN 0.261 nan 8.270 nan 0.000 0.576 457 D N 0.537 120.970 120.400 0.054 0.000 2.162 457 D HA -0.000 4.637 4.640 -0.004 0.000 0.203 457 D C 1.267 177.709 176.300 0.235 0.000 0.967 457 D CA 1.235 55.310 54.000 0.125 0.000 0.840 457 D CB -0.459 40.402 40.800 0.101 0.000 0.972 457 D HN 0.394 nan 8.370 nan 0.000 0.482 458 N N 0.021 118.848 118.700 0.211 0.000 2.609 458 N HA -0.029 4.708 4.740 -0.004 0.000 0.190 458 N C 0.015 175.652 175.510 0.211 0.000 1.157 458 N CA -0.051 53.213 53.050 0.357 0.000 0.918 458 N CB 0.576 39.305 38.487 0.404 0.000 0.978 458 N HN 0.074 nan 8.380 nan 0.000 0.448 459 V N -2.630 117.260 119.914 -0.040 0.000 2.971 459 V HA 0.357 4.474 4.120 -0.004 0.000 0.309 459 V C -0.759 175.130 176.094 -0.342 0.000 1.130 459 V CA -1.375 60.696 62.300 -0.382 0.000 0.964 459 V CB 2.238 33.821 31.823 -0.400 0.000 1.029 459 V HN -0.125 nan 8.190 nan 0.000 0.427 460 K N 2.198 122.302 120.400 -0.492 0.000 2.262 460 K HA 0.337 4.654 4.320 -0.004 0.000 0.282 460 K C -0.021 176.557 176.600 -0.037 0.000 1.066 460 K CA -0.238 55.925 56.287 -0.208 0.000 0.901 460 K CB 0.998 33.361 32.500 -0.227 0.000 1.089 460 K HN 0.981 nan 8.250 nan 0.000 0.476 461 E N 5.623 125.863 120.200 0.066 0.000 2.159 461 E HA -0.009 4.339 4.350 -0.004 0.000 0.272 461 E C 0.668 177.258 176.600 -0.017 0.000 1.138 461 E CA -0.143 56.308 56.400 0.084 0.000 0.915 461 E CB 0.395 30.193 29.700 0.163 0.000 1.028 461 E HN 0.709 nan 8.360 nan 0.000 0.423 462 L N 3.745 124.921 121.223 -0.079 0.000 2.093 462 L HA -0.018 4.319 4.340 -0.004 0.000 0.208 462 L C 1.696 178.541 176.870 -0.041 0.000 1.085 462 L CA 1.088 55.895 54.840 -0.054 0.000 0.755 462 L CB -0.308 41.715 42.059 -0.060 0.000 0.904 462 L HN 0.939 nan 8.230 nan 0.000 0.435 463 G N -0.015 108.750 108.800 -0.058 0.000 2.201 463 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.212 463 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.212 463 G C 0.446 175.356 174.900 0.015 0.000 0.994 463 G CA 0.332 45.395 45.100 -0.062 0.000 0.644 463 G HN 0.490 nan 8.290 nan 0.000 0.508 464 N N 0.582 119.305 118.700 0.038 0.000 2.230 464 N HA 0.441 5.179 4.740 -0.004 0.000 0.202 464 N C 1.494 177.078 175.510 0.123 0.000 1.119 464 N CA 0.676 53.782 53.050 0.093 0.000 0.851 464 N CB 0.269 38.783 38.487 0.046 0.000 0.990 464 N HN 1.614 nan 8.380 nan 0.000 0.497 465 G N -0.946 107.932 108.800 0.131 0.000 2.141 465 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.231 465 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.231 465 G C -0.262 174.716 174.900 0.129 0.000 0.984 465 G CA 0.069 45.304 45.100 0.224 0.000 0.660 465 G HN 0.465 nan 8.290 nan 0.000 0.525 466 c N -0.302 118.237 118.600 -0.102 0.000 2.454 466 c HA 0.857 5.424 4.570 -0.004 0.000 0.336 466 c C -0.160 173.628 174.090 -0.504 0.000 1.189 466 c CA -0.722 55.505 56.329 -0.170 0.000 1.877 466 c CB 0.864 43.359 42.510 -0.025 0.000 2.348 466 c HN 0.320 nan 8.230 nan 0.000 0.508 467 F N 1.184 121.116 119.950 -0.030 0.000 2.477 467 F HA 0.380 4.904 4.527 -0.004 0.000 0.335 467 F C 0.231 175.840 175.800 -0.318 0.000 1.130 467 F CA -0.394 57.475 58.000 -0.219 0.000 0.948 467 F CB 0.967 39.750 39.000 -0.362 0.000 1.154 467 F HN 0.543 nan 8.300 nan 0.000 0.439 468 E N 3.944 124.062 120.200 -0.138 0.000 2.130 468 E HA 0.292 4.639 4.350 -0.004 0.000 0.284 468 E C -0.959 175.465 176.600 -0.293 0.000 1.018 468 E CA -0.571 55.736 56.400 -0.155 0.000 0.817 468 E CB 0.676 30.312 29.700 -0.107 0.000 1.078 468 E HN 0.415 nan 8.360 nan 0.000 0.396 469 F N 3.250 123.108 119.950 -0.154 0.000 2.529 469 F HA 0.010 4.534 4.527 -0.004 0.000 0.365 469 F C 0.943 176.619 175.800 -0.206 0.000 1.102 469 F CA 0.275 58.126 58.000 -0.249 0.000 1.271 469 F CB 0.439 39.249 39.000 -0.316 0.000 1.120 469 F HN 0.681 nan 8.300 nan 0.000 0.579 470 Y N 0.331 120.702 120.300 0.118 0.000 2.243 470 Y HA -0.110 4.437 4.550 -0.004 0.000 0.293 470 Y C 1.243 177.220 175.900 0.128 0.000 1.124 470 Y CA 0.489 58.660 58.100 0.117 0.000 1.159 470 Y CB -0.133 38.409 38.460 0.136 0.000 1.008 470 Y HN 0.603 nan 8.280 nan 0.000 0.527 471 H N -0.890 118.364 119.070 0.306 0.000 2.499 471 H HA 0.380 4.933 4.556 -0.004 0.000 0.352 471 H C -0.627 174.749 175.328 0.079 0.000 1.237 471 H CA -1.295 54.848 56.048 0.158 0.000 1.343 471 H CB 0.473 30.302 29.762 0.111 0.000 1.578 471 H HN -0.208 nan 8.280 nan 0.000 0.577 472 K N 0.535 120.994 120.400 0.098 0.000 2.270 472 K HA 0.294 4.611 4.320 -0.004 0.000 0.276 472 K C -1.072 175.451 176.600 -0.128 0.000 1.023 472 K CA -0.513 55.751 56.287 -0.039 0.000 0.955 472 K CB 1.082 33.588 32.500 0.010 0.000 0.975 472 K HN 0.553 nan 8.250 nan 0.000 0.471 473 c N 4.502 122.897 118.600 -0.341 0.000 2.653 473 c HA 0.158 4.725 4.570 -0.004 0.000 0.291 473 c C -0.473 173.441 174.090 -0.294 0.000 1.064 473 c CA -0.925 55.113 56.329 -0.485 0.000 1.469 473 c CB -1.234 40.489 42.510 -1.311 0.000 1.861 473 c HN 0.913 nan 8.230 nan 0.000 0.434 474 D N 1.940 122.237 120.400 -0.172 0.000 2.393 474 D HA 0.125 4.762 4.640 -0.004 0.000 0.246 474 D C 0.834 177.047 176.300 -0.145 0.000 1.275 474 D CA -0.200 53.727 54.000 -0.121 0.000 0.979 474 D CB 0.676 41.428 40.800 -0.079 0.000 1.101 474 D HN 0.307 nan 8.370 nan 0.000 0.505 475 D N -1.050 119.279 120.400 -0.119 0.000 2.265 475 D HA -0.128 4.510 4.640 -0.004 0.000 0.208 475 D C 1.472 177.689 176.300 -0.137 0.000 0.977 475 D CA 0.823 54.735 54.000 -0.147 0.000 0.871 475 D CB 0.011 40.751 40.800 -0.100 0.000 0.925 475 D HN 0.363 nan 8.370 nan 0.000 0.485 476 E N -0.437 119.699 120.200 -0.107 0.000 2.158 476 E HA -0.068 4.280 4.350 -0.004 0.000 0.191 476 E C 2.076 178.616 176.600 -0.100 0.000 0.982 476 E CA 0.140 56.486 56.400 -0.090 0.000 0.823 476 E CB -0.301 29.359 29.700 -0.066 0.000 0.766 476 E HN 0.289 nan 8.360 nan 0.000 0.468 477 c N 0.817 119.344 118.600 -0.122 0.000 2.466 477 c HA 0.029 4.596 4.570 -0.004 0.000 0.278 477 c C 1.521 175.525 174.090 -0.144 0.000 1.288 477 c CA -0.224 56.028 56.329 -0.128 0.000 1.722 477 c CB -0.600 41.808 42.510 -0.169 0.000 2.017 477 c HN 0.205 nan 8.230 nan 0.000 0.488 478 M N 0.000 119.483 119.600 -0.195 0.000 2.572 478 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 478 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 478 M CB 0.000 32.391 32.600 -0.348 0.000 1.302 478 M HN 0.000 nan 8.290 nan 0.000 0.411