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 2wr2_1_C DATA FIRST_RESID 6 DATA SEQUENCE QIcIGYHANN STEKVDTILE RNVTVTHAKD ILEKTHNGKL cRLSGIPPLE DATA SEQUENCE LGDcSIAGWL LGNPEcDRLL SVPEWSYIVE KENPVNGLCY PGSFNDYEEL DATA SEQUENCE KHLITSVTHF EKVKILPRDQ WTQHTTTGGS RACAVLDNPS FFRNMVXLTK DATA SEQUENCE KGSNYPIAKR SYNNTSGEQM LIIWGIHHPN DDAEQRTLYQ NVGTYVSVGT DATA SEQUENCE STLNKRSIPE IATRPKVNGQ GGRMEFSWTL LETWDVINFE STGNLIAPEY DATA SEQUENCE GFKISKRGSS GIMKTEKTLE NcETKcQTPL GAINTTLPFH NIHPLTIGEc DATA SEQUENCE PKYVKSDRLV LATGLRNVPX XXXXGLFGAI AGFIEGGWQG MVDGWYGYHH DATA SEQUENCE SNDQGSGYAA DKESTQKAFD GITNKVNSVI EKMNTQFEAV GKEFSNLERR DATA SEQUENCE LENLNKKMED GFLDVWTYNA ELLVLMENER TLDFHDSNVK NLYDKVRMQL DATA SEQUENCE RDNVKELGNG cFEFYHKcDD EcMNSVKNGT YDYPKYEEES K 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.167 176.000 0.278 0.000 1.003 6 Q CA 0.000 55.932 55.803 0.215 0.000 1.022 6 Q CB 0.000 28.792 28.738 0.090 0.000 1.108 7 I N 0.954 121.662 120.570 0.231 0.000 2.569 7 I HA 0.672 4.872 4.170 0.049 0.000 0.290 7 I C -1.514 174.812 176.117 0.348 0.000 1.088 7 I CA -0.643 60.838 61.300 0.302 0.000 1.047 7 I CB 1.605 39.801 38.000 0.327 0.000 1.237 7 I HN 0.940 nan 8.210 nan 0.000 0.421 8 c N 7.139 125.995 118.600 0.426 0.000 2.456 8 c HA 0.609 5.208 4.570 0.049 0.000 0.325 8 c C -0.170 174.317 174.090 0.662 0.000 1.217 8 c CA -0.849 55.781 56.329 0.501 0.000 1.687 8 c CB 1.175 43.984 42.510 0.499 0.000 2.270 8 c HN 0.428 nan 8.230 nan 0.000 0.499 9 I N 2.498 123.390 120.570 0.537 0.000 2.440 9 I HA 0.683 4.882 4.170 0.049 0.000 0.294 9 I C 0.702 176.832 176.117 0.022 0.000 0.995 9 I CA 0.739 62.258 61.300 0.365 0.000 1.306 9 I CB 0.830 39.073 38.000 0.405 0.000 1.407 9 I HN 0.971 nan 8.210 nan 0.000 0.501 10 G N 5.315 113.878 108.800 -0.394 0.000 2.645 10 G HA2 0.667 4.656 3.960 0.049 0.000 0.292 10 G HA3 0.667 4.656 3.960 0.049 0.000 0.292 10 G C -1.917 172.598 174.900 -0.641 0.000 1.415 10 G CA -0.484 43.846 45.100 -1.283 0.000 0.785 10 G HN 0.521 nan 8.290 nan 0.000 0.483 11 Y N -1.717 118.174 120.300 -0.682 0.000 2.634 11 Y HA 0.723 5.303 4.550 0.049 0.000 0.340 11 Y C 0.045 175.882 175.900 -0.106 0.000 1.058 11 Y CA -1.517 56.466 58.100 -0.196 0.000 1.081 11 Y CB 1.103 39.505 38.460 -0.098 0.000 1.295 11 Y HN 0.734 nan 8.280 nan 0.000 0.487 12 H N 1.191 120.330 119.070 0.114 0.000 2.690 12 H HA 0.684 5.270 4.556 0.049 0.000 0.365 12 H C -1.194 174.170 175.328 0.060 0.000 1.142 12 H CA 0.342 56.446 56.048 0.093 0.000 1.417 12 H CB 1.162 31.035 29.762 0.185 0.000 1.446 12 H HN 1.007 nan 8.280 nan 0.000 0.599 13 A N 4.011 126.430 122.820 -0.668 0.000 2.556 13 A HA 0.434 4.783 4.320 0.049 0.000 0.294 13 A C -1.077 176.116 177.584 -0.652 0.000 1.091 13 A CA -0.679 51.049 52.037 -0.514 0.000 0.704 13 A CB 2.018 20.873 19.000 -0.240 0.000 1.300 13 A HN 0.942 nan 8.150 nan 0.000 0.406 14 N N -0.487 118.000 118.700 -0.355 0.000 3.418 14 N HA 0.236 5.005 4.740 0.049 0.000 0.316 14 N C -0.851 174.586 175.510 -0.122 0.000 1.601 14 N CA -0.716 52.212 53.050 -0.204 0.000 0.805 14 N CB 0.311 38.727 38.487 -0.117 0.000 1.873 14 N HN 0.488 nan 8.380 nan 0.000 0.615 15 N N -0.992 117.660 118.700 -0.080 0.000 2.295 15 N HA 0.065 4.834 4.740 0.049 0.000 0.221 15 N C -0.413 175.060 175.510 -0.062 0.000 1.129 15 N CA -0.227 52.786 53.050 -0.060 0.000 0.836 15 N CB 0.319 38.783 38.487 -0.038 0.000 1.040 15 N HN 0.530 nan 8.380 nan 0.000 0.494 16 S N 0.495 116.141 115.700 -0.090 0.000 2.560 16 S HA 0.026 4.526 4.470 0.049 0.000 0.284 16 S C 1.191 175.750 174.600 -0.068 0.000 1.327 16 S CA -0.010 58.134 58.200 -0.092 0.000 1.055 16 S CB 0.598 63.707 63.200 -0.152 0.000 0.868 16 S HN 0.384 nan 8.310 nan 0.000 0.506 17 T N 0.758 115.282 114.554 -0.050 0.000 3.200 17 T HA 0.320 4.699 4.350 0.049 0.000 0.284 17 T C -0.110 174.572 174.700 -0.031 0.000 1.009 17 T CA -0.545 61.533 62.100 -0.038 0.000 0.907 17 T CB 0.042 68.893 68.868 -0.028 0.000 1.120 17 T HN 0.533 nan 8.240 nan 0.000 0.534 18 E N 2.627 122.806 120.200 -0.034 0.000 2.366 18 E HA 0.228 4.608 4.350 0.049 0.000 0.266 18 E C -0.145 176.442 176.600 -0.022 0.000 1.015 18 E CA 0.151 56.538 56.400 -0.021 0.000 0.906 18 E CB 0.714 30.406 29.700 -0.014 0.000 0.979 18 E HN 0.324 nan 8.360 nan 0.000 0.443 19 K N 1.675 122.066 120.400 -0.015 0.000 2.164 19 K HA 0.471 4.821 4.320 0.049 0.000 0.258 19 K C -0.043 176.551 176.600 -0.011 0.000 0.951 19 K CA -0.805 55.473 56.287 -0.016 0.000 0.844 19 K CB 1.869 34.359 32.500 -0.017 0.000 1.099 19 K HN 0.366 nan 8.250 nan 0.000 0.435 20 V N -1.684 118.222 119.914 -0.013 0.000 3.102 20 V HA 0.588 4.738 4.120 0.049 0.000 0.312 20 V C -0.836 175.248 176.094 -0.017 0.000 1.135 20 V CA -1.011 61.282 62.300 -0.011 0.000 1.022 20 V CB 2.410 34.231 31.823 -0.003 0.000 1.056 20 V HN 0.547 nan 8.190 nan 0.000 0.436 21 D N 1.655 122.043 120.400 -0.020 0.000 2.198 21 D HA 0.710 5.379 4.640 0.049 0.000 0.247 21 D C 0.021 176.307 176.300 -0.025 0.000 1.010 21 D CA 0.088 54.074 54.000 -0.025 0.000 0.880 21 D CB 2.212 42.993 40.800 -0.031 0.000 1.209 21 D HN 1.076 nan 8.370 nan 0.000 0.451 22 T N -2.223 112.317 114.554 -0.025 0.000 2.910 22 T HA 0.343 4.723 4.350 0.049 0.000 0.287 22 T C 1.478 176.160 174.700 -0.030 0.000 1.050 22 T CA -0.747 61.339 62.100 -0.024 0.000 1.011 22 T CB 0.962 69.821 68.868 -0.016 0.000 1.195 22 T HN 0.111 nan 8.240 nan 0.000 0.540 23 I N 0.255 120.806 120.570 -0.031 0.000 2.315 23 I HA -0.088 4.111 4.170 0.049 0.000 0.251 23 I C 1.871 177.971 176.117 -0.028 0.000 1.125 23 I CA 1.665 62.945 61.300 -0.034 0.000 1.392 23 I CB -0.776 37.205 38.000 -0.032 0.000 1.065 23 I HN 0.624 nan 8.210 nan 0.000 0.424 24 L N -1.173 120.036 121.223 -0.024 0.000 2.590 24 L HA 0.201 4.570 4.340 0.049 0.000 0.227 24 L C 0.440 177.296 176.870 -0.023 0.000 1.099 24 L CA 0.146 54.972 54.840 -0.023 0.000 0.872 24 L CB 0.178 42.223 42.059 -0.023 0.000 1.088 24 L HN 0.087 nan 8.230 nan 0.000 0.479 25 E N -0.106 120.080 120.200 -0.023 0.000 2.383 25 E HA 0.484 4.863 4.350 0.049 0.000 0.275 25 E C -0.958 175.628 176.600 -0.023 0.000 0.918 25 E CA -0.875 55.512 56.400 -0.023 0.000 0.764 25 E CB 2.411 32.097 29.700 -0.023 0.000 1.252 25 E HN -0.076 nan 8.360 nan 0.000 0.449 26 R N 1.713 122.199 120.500 -0.022 0.000 2.778 26 R HA 0.400 4.770 4.340 0.049 0.000 0.277 26 R C -0.370 175.917 176.300 -0.021 0.000 0.977 26 R CA -0.962 55.125 56.100 -0.022 0.000 0.950 26 R CB 0.609 30.897 30.300 -0.021 0.000 1.165 26 R HN 0.584 nan 8.270 nan 0.000 0.474 27 N N -0.152 118.535 118.700 -0.021 0.000 2.688 27 N HA -0.152 4.617 4.740 0.049 0.000 0.258 27 N C -0.865 174.631 175.510 -0.023 0.000 1.016 27 N CA 0.530 53.568 53.050 -0.020 0.000 0.747 27 N CB -0.973 37.502 38.487 -0.019 0.000 0.895 27 N HN 0.261 nan 8.380 nan 0.000 0.543 28 V N 0.832 120.732 119.914 -0.024 0.000 2.432 28 V HA 0.196 4.345 4.120 0.049 0.000 0.275 28 V C 0.991 177.067 176.094 -0.030 0.000 1.043 28 V CA -0.357 61.926 62.300 -0.028 0.000 0.925 28 V CB 1.746 33.552 31.823 -0.028 0.000 0.985 28 V HN 0.241 nan 8.190 nan 0.000 0.466 29 T N 5.520 120.052 114.554 -0.036 0.000 2.794 29 T HA 0.457 4.836 4.350 0.049 0.000 0.296 29 T C -0.037 174.631 174.700 -0.053 0.000 0.949 29 T CA -0.199 61.876 62.100 -0.042 0.000 1.101 29 T CB 0.941 69.783 68.868 -0.044 0.000 0.905 29 T HN 0.691 nan 8.240 nan 0.000 0.516 30 V N 0.967 120.848 119.914 -0.055 0.000 2.960 30 V HA 0.630 4.779 4.120 0.049 0.000 0.315 30 V C 1.279 177.318 176.094 -0.093 0.000 1.087 30 V CA -0.654 61.605 62.300 -0.068 0.000 0.982 30 V CB 1.274 33.073 31.823 -0.041 0.000 1.039 30 V HN 0.846 nan 8.190 nan 0.000 0.437 31 T N -1.529 112.958 114.554 -0.111 0.000 2.904 31 T HA 0.074 4.453 4.350 0.049 0.000 0.267 31 T C 0.625 175.033 174.700 -0.487 0.000 1.059 31 T CA 1.249 63.226 62.100 -0.205 0.000 1.137 31 T CB -0.545 68.314 68.868 -0.015 0.000 0.879 31 T HN 0.869 nan 8.240 nan 0.000 0.467 32 H N -0.038 119.061 119.070 0.049 0.000 2.974 32 H HA 0.705 5.291 4.556 0.049 0.000 0.366 32 H C -1.013 174.350 175.328 0.058 0.000 1.155 32 H CA -0.819 55.277 56.048 0.081 0.000 1.186 32 H CB 2.021 31.873 29.762 0.151 0.000 1.799 32 H HN 0.409 nan 8.280 nan 0.000 0.541 33 A N 1.815 124.733 122.820 0.163 0.000 2.515 33 A HA 0.591 4.940 4.320 0.049 0.000 0.296 33 A C -1.049 176.598 177.584 0.106 0.000 1.094 33 A CA -0.844 51.259 52.037 0.109 0.000 0.718 33 A CB 2.445 21.481 19.000 0.060 0.000 1.307 33 A HN 0.594 nan 8.150 nan 0.000 0.408 34 K N 1.366 121.818 120.400 0.088 0.000 2.535 34 K HA 0.360 4.710 4.320 0.049 0.000 0.253 34 K C -1.525 175.115 176.600 0.066 0.000 0.953 34 K CA -0.432 55.901 56.287 0.078 0.000 0.863 34 K CB 1.130 33.678 32.500 0.081 0.000 1.111 34 K HN 0.742 nan 8.250 nan 0.000 0.431 35 D N 4.415 124.850 120.400 0.059 0.000 2.343 35 D HA 0.049 4.718 4.640 0.049 0.000 0.255 35 D C 0.875 177.218 176.300 0.071 0.000 1.187 35 D CA -0.233 53.801 54.000 0.056 0.000 0.875 35 D CB 0.637 41.465 40.800 0.047 0.000 1.136 35 D HN 0.602 nan 8.370 nan 0.000 0.469 36 I N 1.412 122.038 120.570 0.092 0.000 3.941 36 I HA 0.309 4.509 4.170 0.049 0.000 0.335 36 I C -0.517 175.713 176.117 0.188 0.000 1.402 36 I CA -0.529 60.852 61.300 0.134 0.000 1.112 36 I CB 0.176 38.282 38.000 0.176 0.000 1.043 36 I HN 0.148 nan 8.210 nan 0.000 0.395 37 L N 2.018 123.322 121.223 0.135 0.000 2.287 37 L HA 0.534 4.903 4.340 0.049 0.000 0.287 37 L C -0.191 176.749 176.870 0.117 0.000 1.022 37 L CA -0.261 54.664 54.840 0.141 0.000 0.814 37 L CB 1.246 43.346 42.059 0.067 0.000 1.217 37 L HN 0.143 nan 8.230 nan 0.000 0.420 38 E N 4.219 124.506 120.200 0.145 0.000 2.229 38 E HA 0.301 4.681 4.350 0.049 0.000 0.283 38 E C -0.413 176.277 176.600 0.150 0.000 1.030 38 E CA 0.052 56.527 56.400 0.125 0.000 0.836 38 E CB 0.670 30.438 29.700 0.112 0.000 1.068 38 E HN 0.609 nan 8.360 nan 0.000 0.401 39 K N 1.844 122.310 120.400 0.112 0.000 2.619 39 K HA 0.190 4.539 4.320 0.049 0.000 0.201 39 K C -0.535 176.127 176.600 0.102 0.000 1.090 39 K CA -0.425 55.938 56.287 0.126 0.000 1.063 39 K CB 0.452 33.009 32.500 0.096 0.000 0.810 39 K HN 0.428 nan 8.250 nan 0.000 0.506 40 T N -0.551 114.045 114.554 0.070 0.000 2.841 40 T HA 0.463 4.842 4.350 0.049 0.000 0.283 40 T C -0.466 174.254 174.700 0.034 0.000 1.000 40 T CA -0.693 61.406 62.100 -0.003 0.000 0.977 40 T CB 1.008 69.849 68.868 -0.044 0.000 0.979 40 T HN 0.420 nan 8.240 nan 0.000 0.446 41 H N 1.204 120.278 119.070 0.008 0.000 2.693 41 H HA 0.650 5.236 4.556 0.050 0.000 0.348 41 H C 0.853 176.173 175.328 -0.012 0.000 1.222 41 H CA -1.037 55.002 56.048 -0.014 0.000 1.270 41 H CB 0.738 30.488 29.762 -0.020 0.000 1.798 41 H HN 0.497 nan 8.280 nan 0.000 0.592 42 N N -0.672 118.083 118.700 0.091 0.000 2.280 42 N HA 0.096 4.865 4.740 0.049 0.000 0.192 42 N C 1.190 176.740 175.510 0.067 0.000 1.109 42 N CA 0.309 53.374 53.050 0.024 0.000 0.855 42 N CB 0.240 38.739 38.487 0.021 0.000 0.974 42 N HN 1.118 nan 8.380 nan 0.000 0.482 43 G N -0.338 108.614 108.800 0.254 0.000 2.179 43 G HA2 -0.302 3.687 3.960 0.049 0.000 0.260 43 G HA3 -0.302 3.687 3.960 0.049 0.000 0.260 43 G C -0.221 174.742 174.900 0.105 0.000 0.977 43 G CA 0.574 45.814 45.100 0.232 0.000 0.641 43 G HN 0.519 nan 8.290 nan 0.000 0.533 44 K N -0.491 119.952 120.400 0.071 0.000 2.281 44 K HA 0.709 5.058 4.320 0.049 0.000 0.242 44 K C -0.370 176.238 176.600 0.013 0.000 0.971 44 K CA -0.984 55.321 56.287 0.029 0.000 0.834 44 K CB 2.408 34.921 32.500 0.021 0.000 1.181 44 K HN 0.107 nan 8.250 nan 0.000 0.435 45 L N 2.337 123.564 121.223 0.007 0.000 2.276 45 L HA 0.333 4.702 4.340 0.049 0.000 0.286 45 L C -0.977 175.918 176.870 0.042 0.000 1.061 45 L CA -0.375 54.478 54.840 0.022 0.000 0.807 45 L CB 0.418 42.483 42.059 0.011 0.000 1.177 45 L HN 0.735 nan 8.230 nan 0.000 0.429 46 c N 3.178 121.827 118.600 0.081 0.000 2.973 46 c HA 0.578 5.177 4.570 0.049 0.000 0.329 46 c C 0.105 174.281 174.090 0.142 0.000 1.327 46 c CA -1.048 55.327 56.329 0.076 0.000 1.632 46 c CB 1.985 44.521 42.510 0.044 0.000 2.098 46 c HN 0.783 nan 8.230 nan 0.000 0.469 47 R N 0.316 120.876 120.500 0.100 0.000 2.582 47 R HA 0.515 4.885 4.340 0.049 0.000 0.271 47 R C -1.140 175.249 176.300 0.149 0.000 1.078 47 R CA -0.504 55.672 56.100 0.127 0.000 1.127 47 R CB 0.323 30.663 30.300 0.068 0.000 1.038 47 R HN 0.378 nan 8.270 nan 0.000 0.500 48 L N 1.720 123.065 121.223 0.204 0.000 2.277 48 L HA 0.157 4.526 4.340 0.049 0.000 0.284 48 L C -0.445 176.496 176.870 0.118 0.000 1.028 48 L CA 0.455 55.394 54.840 0.164 0.000 0.835 48 L CB 1.313 43.518 42.059 0.242 0.000 1.215 48 L HN 0.721 nan 8.230 nan 0.000 0.425 49 S N 3.799 119.545 115.700 0.078 0.000 3.608 49 S HA -0.146 4.354 4.470 0.049 0.000 0.382 49 S C 1.314 175.938 174.600 0.039 0.000 0.945 49 S CA 1.070 59.300 58.200 0.050 0.000 1.256 49 S CB -1.644 61.583 63.200 0.044 0.000 0.913 49 S HN 1.536 nan 8.310 nan 0.000 0.518 50 G N -0.248 108.576 108.800 0.040 0.000 2.284 50 G HA2 -0.329 3.660 3.960 0.049 0.000 0.261 50 G HA3 -0.329 3.660 3.960 0.049 0.000 0.261 50 G C 0.095 175.016 174.900 0.035 0.000 0.997 50 G CA 0.499 45.618 45.100 0.031 0.000 0.621 50 G HN 0.789 nan 8.290 nan 0.000 0.534 51 I N 3.511 124.111 120.570 0.049 0.000 2.339 51 I HA 0.338 4.538 4.170 0.049 0.000 0.290 51 I C -1.731 174.428 176.117 0.071 0.000 0.994 51 I CA -2.476 58.853 61.300 0.049 0.000 1.191 51 I CB 1.981 40.000 38.000 0.032 0.000 1.343 51 I HN -0.071 nan 8.210 nan 0.000 0.458 52 P HA 0.273 nan 4.420 nan 0.000 0.274 52 P C -2.743 174.498 177.300 -0.098 0.000 1.246 52 P CA -1.676 61.415 63.100 -0.016 0.000 0.795 52 P CB 0.043 31.727 31.700 -0.027 0.000 1.006 53 P HA 0.257 nan 4.420 nan 0.000 0.279 53 P C -0.585 176.432 177.300 -0.472 0.000 1.252 53 P CA -0.580 62.111 63.100 -0.683 0.000 0.811 53 P CB 0.368 31.327 31.700 -1.236 0.000 1.035 54 L N 1.904 122.729 121.223 -0.664 0.000 2.315 54 L HA 0.200 4.569 4.340 0.049 0.000 0.283 54 L C -0.013 176.421 176.870 -0.725 0.000 1.089 54 L CA 0.382 54.706 54.840 -0.859 0.000 0.833 54 L CB -0.493 40.549 42.059 -1.695 0.000 1.170 54 L HN 0.271 nan 8.230 nan 0.000 0.442 55 E N 5.915 125.782 120.200 -0.556 0.000 2.115 55 E HA 0.189 4.568 4.350 0.049 0.000 0.282 55 E C 0.280 176.595 176.600 -0.475 0.000 0.987 55 E CA -0.137 55.999 56.400 -0.441 0.000 0.797 55 E CB 1.167 30.684 29.700 -0.305 0.000 1.086 55 E HN 0.712 nan 8.360 nan 0.000 0.397 56 L N 2.588 123.541 121.223 -0.451 0.000 2.640 56 L HA 0.194 4.564 4.340 0.049 0.000 0.230 56 L C 1.313 178.022 176.870 -0.269 0.000 1.123 56 L CA 0.124 54.702 54.840 -0.436 0.000 0.900 56 L CB -0.277 41.506 42.059 -0.461 0.000 1.146 56 L HN 0.881 nan 8.230 nan 0.000 0.484 57 G N 2.440 111.109 108.800 -0.218 0.000 2.622 57 G HA2 -0.422 3.568 3.960 0.049 0.000 0.307 57 G HA3 -0.422 3.568 3.960 0.049 0.000 0.307 57 G C 0.126 174.955 174.900 -0.119 0.000 1.226 57 G CA 0.622 45.633 45.100 -0.147 0.000 0.997 57 G HN 0.566 nan 8.290 nan 0.000 0.551 58 D N 0.080 120.427 120.400 -0.088 0.000 2.738 58 D HA 0.445 5.115 4.640 0.049 0.000 0.246 58 D C 0.346 176.615 176.300 -0.052 0.000 1.270 58 D CA -0.243 53.718 54.000 -0.064 0.000 0.833 58 D CB -0.338 40.436 40.800 -0.043 0.000 1.040 58 D HN 0.532 nan 8.370 nan 0.000 0.487 59 c N 0.880 119.435 118.600 -0.075 0.000 2.366 59 c HA 0.754 5.353 4.570 0.049 0.000 0.345 59 c C 0.816 174.871 174.090 -0.058 0.000 1.209 59 c CA -0.723 55.578 56.329 -0.046 0.000 2.050 59 c CB 1.013 43.501 42.510 -0.037 0.000 2.359 59 c HN 0.545 nan 8.230 nan 0.000 0.527 60 S N 1.894 117.587 115.700 -0.011 0.000 2.652 60 S HA 0.468 4.967 4.470 0.049 0.000 0.270 60 S C 0.927 175.541 174.600 0.022 0.000 1.243 60 S CA -0.561 57.640 58.200 0.001 0.000 0.999 60 S CB 0.422 63.650 63.200 0.046 0.000 0.973 60 S HN 0.614 nan 8.310 nan 0.000 0.544 61 I N 0.973 121.555 120.570 0.019 0.000 2.226 61 I HA -0.185 4.014 4.170 0.049 0.000 0.245 61 I C 2.810 178.960 176.117 0.055 0.000 1.100 61 I CA 1.595 62.916 61.300 0.035 0.000 1.374 61 I CB -0.775 37.166 38.000 -0.099 0.000 1.057 61 I HN 0.878 nan 8.210 nan 0.000 0.413 62 A N 0.702 123.538 122.820 0.027 0.000 1.933 62 A HA -0.116 4.234 4.320 0.049 0.000 0.218 62 A C 2.424 179.937 177.584 -0.119 0.000 1.175 62 A CA 1.795 53.734 52.037 -0.164 0.000 0.628 62 A CB -1.339 17.397 19.000 -0.439 0.000 0.814 62 A HN 0.459 nan 8.150 nan 0.000 0.444 63 G N -1.755 107.030 108.800 -0.024 0.000 2.422 63 G HA2 -0.258 3.731 3.960 0.049 0.000 0.218 63 G HA3 -0.258 3.731 3.960 0.049 0.000 0.218 63 G C 1.374 176.323 174.900 0.082 0.000 1.146 63 G CA 1.090 46.212 45.100 0.036 0.000 0.769 63 G HN 0.696 nan 8.290 nan 0.000 0.547 64 W N 1.052 122.285 121.300 -0.111 0.000 2.409 64 W HA 0.173 4.861 4.660 0.046 0.000 0.299 64 W C 2.129 178.585 176.519 -0.104 0.000 1.203 64 W CA 0.789 58.065 57.345 -0.116 0.000 1.298 64 W CB -0.277 29.076 29.460 -0.179 0.000 1.127 64 W HN 0.111 nan 8.180 nan 0.000 0.528 65 L N 0.060 121.082 121.223 -0.336 0.000 2.131 65 L HA -0.107 4.262 4.340 0.049 0.000 0.206 65 L C 2.379 179.120 176.870 -0.214 0.000 1.087 65 L CA 0.760 55.279 54.840 -0.534 0.000 0.767 65 L CB -0.790 40.974 42.059 -0.492 0.000 0.917 65 L HN -0.039 nan 8.230 nan 0.000 0.441 66 L N -0.150 120.927 121.223 -0.242 0.000 2.291 66 L HA 0.028 4.397 4.340 0.049 0.000 0.214 66 L C 1.262 178.059 176.870 -0.123 0.000 1.120 66 L CA 0.762 55.397 54.840 -0.342 0.000 0.799 66 L CB -0.586 40.936 42.059 -0.895 0.000 0.925 66 L HN 0.498 nan 8.230 nan 0.000 0.446 67 G N 0.889 109.659 108.800 -0.050 0.000 2.255 67 G HA2 -0.267 3.723 3.960 0.049 0.000 0.239 67 G HA3 -0.267 3.723 3.960 0.049 0.000 0.239 67 G C 0.023 175.004 174.900 0.135 0.000 1.083 67 G CA -0.077 45.042 45.100 0.031 0.000 0.826 67 G HN 0.356 nan 8.290 nan 0.000 0.493 68 N N 0.591 119.410 118.700 0.198 0.000 2.365 68 N HA 0.099 4.868 4.740 0.049 0.000 0.265 68 N C -0.270 175.289 175.510 0.081 0.000 1.288 68 N CA -0.808 52.352 53.050 0.182 0.000 0.869 68 N CB 0.963 39.559 38.487 0.182 0.000 1.071 68 N HN 0.128 nan 8.380 nan 0.000 0.480 69 P HA -0.153 nan 4.420 nan 0.000 0.217 69 P C 0.670 177.988 177.300 0.031 0.000 1.148 69 P CA 1.194 64.309 63.100 0.025 0.000 0.834 69 P CB 0.261 31.964 31.700 0.004 0.000 0.783 70 E N -1.762 118.455 120.200 0.030 0.000 2.516 70 E HA -0.074 4.305 4.350 0.049 0.000 0.199 70 E C 0.437 177.057 176.600 0.034 0.000 1.069 70 E CA 0.515 56.931 56.400 0.026 0.000 0.876 70 E CB -0.884 28.829 29.700 0.021 0.000 0.843 70 E HN 0.176 nan 8.360 nan 0.000 0.530 71 c N 0.325 118.958 118.600 0.056 0.000 3.125 71 c HA 0.231 4.830 4.570 0.049 0.000 0.284 71 c C 1.209 175.354 174.090 0.090 0.000 1.386 71 c CA -0.788 55.587 56.329 0.076 0.000 1.763 71 c CB -0.267 42.320 42.510 0.129 0.000 2.377 71 c HN 0.345 nan 8.230 nan 0.000 0.620 72 D N 1.821 122.258 120.400 0.062 0.000 2.104 72 D HA -0.091 4.579 4.640 0.049 0.000 0.194 72 D C 1.641 177.973 176.300 0.053 0.000 0.994 72 D CA 1.133 55.167 54.000 0.057 0.000 0.830 72 D CB -0.117 40.706 40.800 0.038 0.000 0.959 72 D HN 0.493 nan 8.370 nan 0.000 0.452 73 R N 0.791 121.311 120.500 0.033 0.000 4.263 73 R HA 0.104 4.474 4.340 0.049 0.000 0.248 73 R C 1.071 177.374 176.300 0.004 0.000 1.796 73 R CA -0.265 55.846 56.100 0.018 0.000 1.518 73 R CB 0.083 30.387 30.300 0.007 0.000 1.342 73 R HN 0.097 nan 8.270 nan 0.000 0.706 74 L N 0.510 121.746 121.223 0.021 0.000 1.993 74 L HA 0.024 4.394 4.340 0.049 0.000 0.206 74 L C 0.674 177.505 176.870 -0.064 0.000 1.074 74 L CA 1.665 56.486 54.840 -0.032 0.000 0.746 74 L CB -0.049 42.010 42.059 -0.000 0.000 0.896 74 L HN 0.404 nan 8.230 nan 0.000 0.435 75 L N 0.470 121.685 121.223 -0.014 0.000 2.649 75 L HA -0.140 4.229 4.340 0.049 0.000 0.719 75 L C -0.139 176.689 176.870 -0.069 0.000 1.174 75 L CA 0.052 54.878 54.840 -0.023 0.000 1.384 75 L CB -1.660 40.372 42.059 -0.045 0.000 2.099 75 L HN 0.512 nan 8.230 nan 0.000 0.951 76 S N -0.251 115.454 115.700 0.009 0.000 2.632 76 S HA 0.821 5.321 4.470 0.049 0.000 0.271 76 S C 0.346 174.989 174.600 0.071 0.000 1.260 76 S CA -0.259 57.930 58.200 -0.019 0.000 1.010 76 S CB 2.584 65.927 63.200 0.238 0.000 0.965 76 S HN 0.576 nan 8.310 nan 0.000 0.534 77 V N -2.095 117.871 119.914 0.085 0.000 3.211 77 V HA 0.644 4.793 4.120 0.049 0.000 0.319 77 V C -2.339 173.937 176.094 0.302 0.000 1.096 77 V CA -2.107 60.290 62.300 0.163 0.000 1.029 77 V CB 0.642 32.542 31.823 0.127 0.000 1.137 77 V HN 0.770 nan 8.190 nan 0.000 0.453 78 P HA 0.319 nan 4.420 nan 0.000 0.267 78 P C -0.161 177.177 177.300 0.063 0.000 1.289 78 P CA 0.426 63.636 63.100 0.184 0.000 0.866 78 P CB 0.363 32.164 31.700 0.168 0.000 1.309 79 E N 0.215 120.467 120.200 0.087 0.000 2.347 79 E HA 0.437 4.816 4.350 0.049 0.000 0.285 79 E C -1.978 174.642 176.600 0.032 0.000 0.925 79 E CA -0.870 55.470 56.400 -0.100 0.000 0.779 79 E CB 1.423 31.105 29.700 -0.031 0.000 1.233 79 E HN -0.031 nan 8.360 nan 0.000 0.414 80 W N 2.427 123.669 121.300 -0.097 0.000 3.213 80 W HA 0.480 5.167 4.660 0.046 0.000 0.318 80 W C -0.249 176.209 176.519 -0.101 0.000 1.248 80 W CA -0.338 56.922 57.345 -0.142 0.000 1.187 80 W CB 0.440 29.755 29.460 -0.241 0.000 1.403 80 W HN 0.286 nan 8.180 nan 0.000 0.556 81 S N -0.073 115.745 115.700 0.197 0.000 2.502 81 S HA 0.355 4.854 4.470 0.049 0.000 0.215 81 S C -0.141 174.710 174.600 0.417 0.000 1.009 81 S CA 0.691 59.019 58.200 0.213 0.000 0.908 81 S CB -0.483 62.859 63.200 0.236 0.000 0.801 81 S HN 0.934 nan 8.310 nan 0.000 0.505 82 Y N -1.470 118.960 120.300 0.216 0.000 2.750 82 Y HA 0.736 5.315 4.550 0.048 0.000 0.335 82 Y C -1.695 174.184 175.900 -0.035 0.000 1.252 82 Y CA -1.829 56.343 58.100 0.119 0.000 1.064 82 Y CB 0.661 39.153 38.460 0.053 0.000 1.321 82 Y HN -0.053 nan 8.280 nan 0.000 0.451 83 I N 2.388 122.914 120.570 -0.072 0.000 2.433 83 I HA 0.534 4.733 4.170 0.049 0.000 0.292 83 I C -1.079 174.905 176.117 -0.223 0.000 1.001 83 I CA -1.301 59.787 61.300 -0.352 0.000 1.119 83 I CB 2.063 39.834 38.000 -0.381 0.000 1.289 83 I HN 0.447 nan 8.210 nan 0.000 0.438 84 V N 5.778 125.494 119.914 -0.330 0.000 2.435 84 V HA 0.430 4.579 4.120 0.049 0.000 0.290 84 V C -0.217 175.741 176.094 -0.226 0.000 1.030 84 V CA -0.398 61.778 62.300 -0.207 0.000 0.881 84 V CB 1.659 33.359 31.823 -0.206 0.000 0.983 84 V HN 0.726 nan 8.190 nan 0.000 0.445 85 E N 2.851 122.955 120.200 -0.160 0.000 2.367 85 E HA 0.494 4.874 4.350 0.049 0.000 0.273 85 E C -1.017 175.519 176.600 -0.107 0.000 0.903 85 E CA -0.929 55.380 56.400 -0.151 0.000 0.764 85 E CB 2.237 31.852 29.700 -0.142 0.000 1.252 85 E HN 0.573 nan 8.360 nan 0.000 0.446 86 K N 1.493 121.837 120.400 -0.093 0.000 2.202 86 K HA 0.030 4.379 4.320 0.049 0.000 0.264 86 K C 0.682 177.252 176.600 -0.050 0.000 1.010 86 K CA -0.133 56.115 56.287 -0.066 0.000 0.940 86 K CB 0.867 33.332 32.500 -0.058 0.000 0.983 86 K HN 0.493 nan 8.250 nan 0.000 0.475 87 E N 1.701 121.880 120.200 -0.036 0.000 2.086 87 E HA -0.225 4.154 4.350 0.049 0.000 0.200 87 E C -0.269 176.323 176.600 -0.014 0.000 1.012 87 E CA 1.625 58.012 56.400 -0.021 0.000 0.812 87 E CB 0.173 29.866 29.700 -0.011 0.000 0.743 87 E HN 0.418 nan 8.360 nan 0.000 0.453 88 N N 1.077 119.770 118.700 -0.013 0.000 2.664 88 N HA 0.232 5.002 4.740 0.049 0.000 0.257 88 N C -2.704 172.801 175.510 -0.010 0.000 1.108 88 N CA -1.153 51.894 53.050 -0.004 0.000 0.822 88 N CB 1.646 40.135 38.487 0.003 0.000 1.199 88 N HN 0.019 nan 8.380 nan 0.000 0.529 89 P HA 0.043 nan 4.420 nan 0.000 0.266 89 P C 1.010 178.308 177.300 -0.003 0.000 1.195 89 P CA -0.275 62.814 63.100 -0.018 0.000 0.768 89 P CB 1.342 33.029 31.700 -0.021 0.000 0.838 90 V N 1.802 121.712 119.914 -0.006 0.000 3.174 90 V HA 0.007 4.156 4.120 0.049 0.000 0.254 90 V C 0.407 176.509 176.094 0.013 0.000 1.120 90 V CA 1.047 63.349 62.300 0.003 0.000 1.114 90 V CB -0.885 30.937 31.823 -0.001 0.000 0.756 90 V HN 0.559 nan 8.190 nan 0.000 0.467 91 N N 0.472 119.180 118.700 0.013 0.000 2.621 91 N HA 0.539 5.308 4.740 0.049 0.000 0.237 91 N C 0.377 175.913 175.510 0.044 0.000 0.997 91 N CA 0.162 53.230 53.050 0.031 0.000 0.918 91 N CB 1.619 40.122 38.487 0.027 0.000 1.122 91 N HN 0.265 nan 8.380 nan 0.000 0.510 92 G N 1.039 109.874 108.800 0.058 0.000 3.069 92 G HA2 0.285 4.274 3.960 0.049 0.000 0.205 92 G HA3 0.285 4.274 3.960 0.049 0.000 0.205 92 G C -0.364 174.612 174.900 0.126 0.000 1.771 92 G CA -0.514 44.619 45.100 0.055 0.000 0.739 92 G HN 0.299 nan 8.290 nan 0.000 0.784 93 L N 2.798 124.105 121.223 0.139 0.000 2.454 93 L HA 0.143 4.512 4.340 0.049 0.000 0.284 93 L C 1.743 178.781 176.870 0.280 0.000 1.139 93 L CA -0.897 54.130 54.840 0.312 0.000 0.911 93 L CB 0.329 42.562 42.059 0.290 0.000 1.262 93 L HN 0.627 nan 8.230 nan 0.000 0.453 94 C N 1.243 120.692 119.300 0.247 0.000 2.432 94 C HA -0.188 4.302 4.460 0.049 0.000 0.277 94 C C 1.299 176.334 174.990 0.076 0.000 1.249 94 C CA -0.173 58.886 59.018 0.068 0.000 1.725 94 C CB -0.980 26.724 27.740 -0.059 0.000 2.028 94 C HN 0.622 nan 8.230 nan 0.000 0.477 95 Y N 4.471 124.773 120.300 0.004 0.000 2.436 95 Y HA 0.393 4.971 4.550 0.047 0.000 0.343 95 Y C -2.203 173.868 175.900 0.286 0.000 1.008 95 Y CA -2.491 55.694 58.100 0.142 0.000 1.241 95 Y CB 0.260 38.825 38.460 0.174 0.000 1.153 95 Y HN 0.183 nan 8.280 nan 0.000 0.521 96 P HA 0.275 nan 4.420 nan 0.000 0.267 96 P C 0.060 177.523 177.300 0.272 0.000 1.200 96 P CA 0.564 63.722 63.100 0.097 0.000 0.772 96 P CB 1.057 32.727 31.700 -0.050 0.000 0.855 97 G N 0.274 109.216 108.800 0.238 0.000 2.564 97 G HA2 0.459 4.448 3.960 0.049 0.000 0.139 97 G HA3 0.459 4.448 3.960 0.049 0.000 0.139 97 G C -1.260 173.756 174.900 0.193 0.000 1.147 97 G CA 0.184 45.429 45.100 0.242 0.000 1.031 97 G HN 0.790 nan 8.290 nan 0.000 0.482 98 S N -1.431 114.393 115.700 0.207 0.000 2.625 98 S HA 0.775 5.274 4.470 0.049 0.000 0.271 98 S C -1.839 172.890 174.600 0.215 0.000 1.161 98 S CA -0.657 57.648 58.200 0.174 0.000 0.820 98 S CB 2.218 65.494 63.200 0.126 0.000 1.137 98 S HN 1.420 nan 8.310 nan 0.000 0.470 99 F N 1.505 121.481 119.950 0.044 0.000 2.577 99 F HA 0.457 5.008 4.527 0.041 0.000 0.344 99 F C -0.374 175.512 175.800 0.143 0.000 1.145 99 F CA -0.638 57.395 58.000 0.054 0.000 0.996 99 F CB 1.093 39.961 39.000 -0.220 0.000 1.248 99 F HN 0.775 nan 8.300 nan 0.000 0.447 100 N N 5.140 124.016 118.700 0.293 0.000 2.458 100 N HA 0.005 4.775 4.740 0.049 0.000 0.258 100 N C -0.571 175.241 175.510 0.503 0.000 1.219 100 N CA 0.419 53.636 53.050 0.279 0.000 0.902 100 N CB 0.250 38.780 38.487 0.072 0.000 1.076 100 N HN 0.559 nan 8.380 nan 0.000 0.455 101 D N 0.550 121.189 120.400 0.399 0.000 2.701 101 D HA -0.255 4.414 4.640 0.049 0.000 0.235 101 D C 0.354 177.057 176.300 0.671 0.000 1.155 101 D CA 0.597 54.882 54.000 0.475 0.000 0.649 101 D CB -0.857 40.180 40.800 0.395 0.000 1.050 101 D HN 0.579 nan 8.370 nan 0.000 0.425 102 Y N 0.823 121.335 120.300 0.354 0.000 2.165 102 Y HA -0.207 4.368 4.550 0.042 0.000 0.286 102 Y C 2.042 177.911 175.900 -0.052 0.000 1.155 102 Y CA 2.255 60.386 58.100 0.051 0.000 1.164 102 Y CB 0.024 38.463 38.460 -0.035 0.000 0.978 102 Y HN 0.004 nan 8.280 nan 0.000 0.513 103 E N 0.059 120.241 120.200 -0.031 0.000 2.106 103 E HA -0.152 4.227 4.350 0.049 0.000 0.192 103 E C 2.115 178.665 176.600 -0.084 0.000 0.984 103 E CA 1.369 57.666 56.400 -0.170 0.000 0.806 103 E CB -0.203 29.442 29.700 -0.092 0.000 0.750 103 E HN 0.434 nan 8.360 nan 0.000 0.458 104 E N 0.147 120.406 120.200 0.098 0.000 2.110 104 E HA -0.158 4.221 4.350 0.049 0.000 0.193 104 E C 2.070 178.727 176.600 0.095 0.000 0.988 104 E CA 0.544 57.068 56.400 0.206 0.000 0.804 104 E CB -0.214 29.738 29.700 0.422 0.000 0.745 104 E HN 0.187 nan 8.360 nan 0.000 0.458 105 L N 1.699 122.833 121.223 -0.147 0.000 2.027 105 L HA -0.144 4.226 4.340 0.049 0.000 0.206 105 L C 2.005 178.600 176.870 -0.459 0.000 1.074 105 L CA 1.866 56.264 54.840 -0.737 0.000 0.745 105 L CB -0.328 41.066 42.059 -1.108 0.000 0.898 105 L HN -0.095 nan 8.230 nan 0.000 0.433 106 K N -1.376 118.760 120.400 -0.440 0.000 2.097 106 K HA -0.232 4.117 4.320 0.049 0.000 0.206 106 K C 2.239 178.720 176.600 -0.198 0.000 1.049 106 K CA 1.426 57.483 56.287 -0.384 0.000 0.933 106 K CB -0.474 31.718 32.500 -0.514 0.000 0.717 106 K HN 0.546 nan 8.250 nan 0.000 0.442 107 H N 0.878 119.822 119.070 -0.210 0.000 2.387 107 H HA -0.120 4.469 4.556 0.056 0.000 0.299 107 H C 2.114 177.399 175.328 -0.071 0.000 1.090 107 H CA 1.248 57.224 56.048 -0.119 0.000 1.332 107 H CB 0.142 29.852 29.762 -0.087 0.000 1.386 107 H HN 0.094 nan 8.280 nan 0.000 0.516 108 L N 1.776 122.950 121.223 -0.082 0.000 2.093 108 L HA -0.086 4.283 4.340 0.049 0.000 0.208 108 L C 2.167 178.976 176.870 -0.102 0.000 1.085 108 L CA 1.433 56.223 54.840 -0.082 0.000 0.755 108 L CB -0.279 41.748 42.059 -0.053 0.000 0.904 108 L HN 0.437 nan 8.230 nan 0.000 0.435 109 I N -4.150 116.366 120.570 -0.091 0.000 3.914 109 I HA 0.154 4.353 4.170 0.049 0.000 0.333 109 I C 1.525 177.727 176.117 0.143 0.000 1.449 109 I CA 0.610 61.923 61.300 0.020 0.000 1.135 109 I CB -0.725 37.310 38.000 0.058 0.000 1.073 109 I HN 0.147 nan 8.210 nan 0.000 0.401 110 T N -1.542 113.020 114.554 0.014 0.000 2.881 110 T HA -0.074 4.306 4.350 0.049 0.000 0.270 110 T C 0.981 175.823 174.700 0.236 0.000 1.068 110 T CA 1.028 63.178 62.100 0.084 0.000 1.131 110 T CB -0.294 68.551 68.868 -0.039 0.000 0.871 110 T HN 0.431 nan 8.240 nan 0.000 0.479 111 S N 0.462 116.184 115.700 0.036 0.000 2.750 111 S HA 0.587 5.086 4.470 0.049 0.000 0.276 111 S C -0.777 173.607 174.600 -0.361 0.000 1.165 111 S CA -0.545 57.570 58.200 -0.142 0.000 1.047 111 S CB 1.193 64.336 63.200 -0.096 0.000 1.056 111 S HN 0.821 nan 8.310 nan 0.000 0.481 112 V N 1.264 120.729 119.914 -0.748 0.000 3.141 112 V HA 1.036 5.185 4.120 0.049 0.000 0.312 112 V C -0.347 175.438 176.094 -0.515 0.000 1.157 112 V CA -0.194 61.716 62.300 -0.650 0.000 1.041 112 V CB 1.549 32.816 31.823 -0.926 0.000 1.071 112 V HN 1.176 nan 8.190 nan 0.000 0.441 113 T N 0.645 115.029 114.554 -0.284 0.000 3.891 113 T HA 0.167 4.546 4.350 0.049 0.000 0.238 113 T C -1.194 173.505 174.700 -0.001 0.000 0.599 113 T CA -0.264 61.761 62.100 -0.125 0.000 0.895 113 T CB -0.920 67.879 68.868 -0.114 0.000 1.323 113 T HN 1.453 nan 8.240 nan 0.000 0.484 114 H N 3.646 122.680 119.070 -0.058 0.000 2.570 114 H HA 0.825 5.411 4.556 0.049 0.000 0.342 114 H C -1.510 173.847 175.328 0.048 0.000 1.245 114 H CA -0.849 55.183 56.048 -0.026 0.000 1.318 114 H CB 1.663 31.420 29.762 -0.009 0.000 1.694 114 H HN 0.492 nan 8.280 nan 0.000 0.592 115 F N 1.664 121.129 119.950 -0.809 0.000 2.653 115 F HA 0.241 4.797 4.527 0.047 0.000 0.327 115 F C -1.366 174.180 175.800 -0.424 0.000 1.195 115 F CA -0.395 57.336 58.000 -0.448 0.000 0.993 115 F CB 1.306 40.144 39.000 -0.271 0.000 1.259 115 F HN 0.607 nan 8.300 nan 0.000 0.478 116 E N 5.839 125.690 120.200 -0.581 0.000 2.291 116 E HA 0.230 4.609 4.350 0.049 0.000 0.276 116 E C -1.659 174.786 176.600 -0.259 0.000 0.896 116 E CA -0.907 55.344 56.400 -0.249 0.000 0.774 116 E CB 1.740 31.441 29.700 0.001 0.000 1.227 116 E HN 0.649 nan 8.360 nan 0.000 0.413 117 K N 3.346 123.663 120.400 -0.138 0.000 2.322 117 K HA 0.309 4.658 4.320 0.049 0.000 0.283 117 K C -0.615 175.871 176.600 -0.189 0.000 1.042 117 K CA -0.393 55.721 56.287 -0.287 0.000 0.958 117 K CB 0.817 33.187 32.500 -0.218 0.000 0.984 117 K HN 0.327 nan 8.250 nan 0.000 0.473 118 V N 0.965 120.744 119.914 -0.225 0.000 2.841 118 V HA 0.447 4.596 4.120 0.049 0.000 0.310 118 V C -0.995 175.047 176.094 -0.086 0.000 1.090 118 V CA -1.171 61.074 62.300 -0.090 0.000 0.930 118 V CB 1.646 33.409 31.823 -0.099 0.000 1.014 118 V HN 0.825 nan 8.190 nan 0.000 0.425 119 K N 3.306 123.658 120.400 -0.079 0.000 2.349 119 K HA 0.488 4.837 4.320 0.049 0.000 0.288 119 K C 0.557 176.945 176.600 -0.353 0.000 1.058 119 K CA 0.114 56.195 56.287 -0.343 0.000 0.953 119 K CB 0.944 33.241 32.500 -0.337 0.000 0.997 119 K HN 0.897 nan 8.250 nan 0.000 0.477 120 I N 1.438 121.722 120.570 -0.476 0.000 4.124 120 I HA 0.167 4.366 4.170 0.049 0.000 0.311 120 I C -0.136 175.754 176.117 -0.379 0.000 1.259 120 I CA -0.267 60.658 61.300 -0.625 0.000 1.315 120 I CB 0.461 37.800 38.000 -1.102 0.000 1.223 120 I HN 0.357 nan 8.210 nan 0.000 0.441 121 L N 3.589 124.615 121.223 -0.329 0.000 2.502 121 L HA 0.544 4.913 4.340 0.049 0.000 0.249 121 L C -2.591 174.116 176.870 -0.272 0.000 1.446 121 L CA -1.583 53.098 54.840 -0.265 0.000 0.887 121 L CB 1.004 42.934 42.059 -0.215 0.000 1.126 121 L HN -0.121 nan 8.230 nan 0.000 0.509 122 P HA -0.066 nan 4.420 nan 0.000 0.261 122 P C 0.662 177.873 177.300 -0.149 0.000 1.173 122 P CA 0.154 63.128 63.100 -0.210 0.000 0.760 122 P CB 0.494 32.096 31.700 -0.164 0.000 0.783 123 R N 2.560 123.036 120.500 -0.040 0.000 2.148 123 R HA -0.133 4.236 4.340 0.049 0.000 0.227 123 R C 0.552 176.927 176.300 0.126 0.000 1.103 123 R CA 1.452 57.636 56.100 0.140 0.000 0.983 123 R CB -0.678 29.714 30.300 0.152 0.000 0.874 123 R HN 0.236 nan 8.270 nan 0.000 0.451 124 D N 1.074 121.490 120.400 0.028 0.000 2.371 124 D HA -0.067 4.602 4.640 0.049 0.000 0.221 124 D C 1.176 177.475 176.300 -0.002 0.000 0.986 124 D CA 0.843 54.859 54.000 0.027 0.000 0.899 124 D CB 0.147 40.949 40.800 0.005 0.000 0.902 124 D HN 0.456 nan 8.370 nan 0.000 0.530 125 Q N -1.345 118.405 119.800 -0.084 0.000 2.360 125 Q HA 0.042 4.411 4.340 0.049 0.000 0.202 125 Q C -0.033 175.866 176.000 -0.169 0.000 0.915 125 Q CA -0.135 55.578 55.803 -0.150 0.000 0.943 125 Q CB 0.250 28.850 28.738 -0.230 0.000 1.064 125 Q HN 0.381 nan 8.270 nan 0.000 0.511 126 W N 1.851 123.131 121.300 -0.033 0.000 1.836 126 W HA 0.049 4.738 4.660 0.048 0.000 0.449 126 W C 1.304 177.833 176.519 0.016 0.000 0.787 126 W CA 0.025 57.361 57.345 -0.015 0.000 1.729 126 W CB 0.259 29.689 29.460 -0.052 0.000 1.802 126 W HN 0.121 nan 8.180 nan 0.000 0.257 127 T N -2.535 112.130 114.554 0.185 0.000 3.055 127 T HA -0.138 4.241 4.350 0.049 0.000 0.265 127 T C 1.259 176.003 174.700 0.073 0.000 1.111 127 T CA 0.911 63.070 62.100 0.099 0.000 1.118 127 T CB 0.156 69.047 68.868 0.040 0.000 0.909 127 T HN 0.384 nan 8.240 nan 0.000 0.501 128 Q N -0.079 119.781 119.800 0.101 0.000 2.319 128 Q HA 0.224 4.593 4.340 0.049 0.000 0.202 128 Q C -0.484 175.319 176.000 -0.328 0.000 0.896 128 Q CA 0.069 55.820 55.803 -0.087 0.000 0.942 128 Q CB 0.341 29.004 28.738 -0.125 0.000 1.083 128 Q HN 0.692 nan 8.270 nan 0.000 0.510 129 H N -1.351 117.683 119.070 -0.061 0.000 2.747 129 H HA 0.300 4.886 4.556 0.049 0.000 0.371 129 H C -0.679 174.595 175.328 -0.090 0.000 1.161 129 H CA -0.575 55.380 56.048 -0.155 0.000 1.167 129 H CB 1.703 31.286 29.762 -0.300 0.000 1.732 129 H HN -0.173 nan 8.280 nan 0.000 0.544 130 T N 1.249 115.812 114.554 0.015 0.000 2.851 130 T HA 0.188 4.567 4.350 0.049 0.000 0.298 130 T C 0.905 175.584 174.700 -0.035 0.000 0.977 130 T CA 0.056 62.150 62.100 -0.011 0.000 1.126 130 T CB 0.451 69.299 68.868 -0.033 0.000 0.916 130 T HN 0.835 nan 8.240 nan 0.000 0.529 131 T N -2.421 112.113 114.554 -0.032 0.000 3.043 131 T HA 0.055 4.434 4.350 0.049 0.000 0.272 131 T C 1.687 176.348 174.700 -0.065 0.000 0.990 131 T CA -0.057 62.007 62.100 -0.059 0.000 0.897 131 T CB -0.109 68.766 68.868 0.012 0.000 1.111 131 T HN 0.610 nan 8.240 nan 0.000 0.529 132 T N -0.597 113.920 114.554 -0.062 0.000 3.129 132 T HA 0.343 4.723 4.350 0.049 0.000 0.251 132 T C 1.320 175.957 174.700 -0.106 0.000 1.117 132 T CA 0.020 62.087 62.100 -0.055 0.000 1.034 132 T CB -0.483 68.367 68.868 -0.031 0.000 0.968 132 T HN 0.483 nan 8.240 nan 0.000 0.526 133 G N 0.139 108.831 108.800 -0.179 0.000 2.391 133 G HA2 0.467 4.457 3.960 0.049 0.000 0.234 133 G HA3 0.467 4.457 3.960 0.049 0.000 0.234 133 G C 0.180 174.880 174.900 -0.334 0.000 1.284 133 G CA -0.033 44.915 45.100 -0.253 0.000 0.873 133 G HN 0.692 nan 8.290 nan 0.000 0.549 134 G N -0.930 107.732 108.800 -0.230 0.000 2.749 134 G HA2 0.692 4.681 3.960 0.049 0.000 0.300 134 G HA3 0.692 4.681 3.960 0.049 0.000 0.300 134 G C -1.120 173.762 174.900 -0.030 0.000 1.352 134 G CA 0.284 45.305 45.100 -0.132 0.000 0.789 134 G HN 1.315 nan 8.290 nan 0.000 0.509 135 S N -1.699 114.058 115.700 0.095 0.000 2.536 135 S HA 0.432 4.932 4.470 0.049 0.000 0.271 135 S C 0.607 175.270 174.600 0.106 0.000 1.134 135 S CA -0.508 57.781 58.200 0.148 0.000 0.897 135 S CB 2.040 65.459 63.200 0.365 0.000 1.094 135 S HN 0.594 nan 8.310 nan 0.000 0.473 136 R N 1.826 122.370 120.500 0.075 0.000 2.328 136 R HA 0.051 4.420 4.340 0.049 0.000 0.207 136 R C 2.025 178.343 176.300 0.031 0.000 1.056 136 R CA 1.146 57.271 56.100 0.042 0.000 1.016 136 R CB -0.370 29.946 30.300 0.027 0.000 0.872 136 R HN 0.711 nan 8.270 nan 0.000 0.471 137 A N -0.312 122.536 122.820 0.047 0.000 2.015 137 A HA -0.116 4.233 4.320 0.049 0.000 0.219 137 A C 1.503 179.088 177.584 0.001 0.000 1.163 137 A CA 0.894 52.935 52.037 0.006 0.000 0.646 137 A CB -0.006 18.968 19.000 -0.045 0.000 0.806 137 A HN 0.428 nan 8.150 nan 0.000 0.448 138 C N 0.325 119.633 119.300 0.012 0.000 2.563 138 C HA 0.650 5.139 4.460 0.049 0.000 0.307 138 C C 1.235 176.218 174.990 -0.012 0.000 1.371 138 C CA -1.043 57.946 59.018 -0.048 0.000 1.772 138 C CB -1.940 25.720 27.740 -0.133 0.000 2.283 138 C HN 0.642 nan 8.230 nan 0.000 0.570 139 A N 0.865 123.687 122.820 0.005 0.000 2.567 139 A HA 0.391 4.741 4.320 0.049 0.000 0.240 139 A C -0.092 177.497 177.584 0.008 0.000 1.053 139 A CA 0.805 52.849 52.037 0.011 0.000 0.755 139 A CB 0.150 19.156 19.000 0.010 0.000 0.978 139 A HN 0.441 nan 8.150 nan 0.000 0.507 140 V N 4.544 124.466 119.914 0.013 0.000 2.357 140 V HA 0.393 4.542 4.120 0.049 0.000 0.281 140 V C 0.490 176.592 176.094 0.013 0.000 1.015 140 V CA 0.121 62.429 62.300 0.013 0.000 0.827 140 V CB 0.573 32.407 31.823 0.018 0.000 1.018 140 V HN 1.080 nan 8.190 nan 0.000 0.432 141 L N 3.631 124.860 121.223 0.011 0.000 4.447 141 L HA -0.114 4.256 4.340 0.049 0.000 0.400 141 L C -0.563 176.312 176.870 0.009 0.000 1.110 141 L CA 0.725 55.570 54.840 0.010 0.000 1.010 141 L CB -0.326 41.739 42.059 0.011 0.000 2.154 141 L HN 0.957 nan 8.230 nan 0.000 0.685 142 D N -0.598 119.808 120.400 0.009 0.000 2.432 142 D HA 0.390 5.059 4.640 0.049 0.000 0.265 142 D C -0.085 176.222 176.300 0.011 0.000 1.160 142 D CA -0.404 53.602 54.000 0.009 0.000 0.911 142 D CB 0.435 41.240 40.800 0.007 0.000 1.052 142 D HN 0.217 nan 8.370 nan 0.000 0.508 143 N N 1.490 120.198 118.700 0.013 0.000 2.483 143 N HA 0.418 5.187 4.740 0.049 0.000 0.285 143 N C -2.635 172.887 175.510 0.020 0.000 1.210 143 N CA -1.812 51.246 53.050 0.014 0.000 0.931 143 N CB 1.438 39.933 38.487 0.014 0.000 1.220 143 N HN 0.066 nan 8.380 nan 0.000 0.542 144 P HA 0.025 nan 4.420 nan 0.000 0.266 144 P C -0.461 176.863 177.300 0.039 0.000 1.195 144 P CA 0.441 63.559 63.100 0.030 0.000 0.768 144 P CB 0.806 32.517 31.700 0.018 0.000 0.838 145 S N 1.832 117.569 115.700 0.061 0.000 2.998 145 S HA 0.838 5.337 4.470 0.049 0.000 0.321 145 S C -1.916 172.792 174.600 0.180 0.000 1.171 145 S CA -0.388 57.864 58.200 0.088 0.000 0.882 145 S CB 0.474 63.707 63.200 0.055 0.000 1.301 145 S HN 0.261 nan 8.310 nan 0.000 0.629 146 F N 0.304 120.211 119.950 -0.071 0.000 2.744 146 F HA 0.551 5.107 4.527 0.048 0.000 0.311 146 F C -1.760 173.997 175.800 -0.071 0.000 1.144 146 F CA -1.412 56.512 58.000 -0.125 0.000 0.938 146 F CB 0.529 39.501 39.000 -0.047 0.000 1.292 146 F HN 0.558 nan 8.300 nan 0.000 0.444 147 F N 3.994 123.473 119.950 -0.785 0.000 2.579 147 F HA 0.045 4.602 4.527 0.051 0.000 0.397 147 F C 1.612 177.295 175.800 -0.196 0.000 1.027 147 F CA 0.669 58.351 58.000 -0.530 0.000 1.217 147 F CB 0.182 38.745 39.000 -0.727 0.000 0.986 147 F HN 0.401 nan 8.300 nan 0.000 0.551 148 R N 1.496 122.062 120.500 0.110 0.000 2.236 148 R HA -0.035 4.334 4.340 0.049 0.000 0.208 148 R C 1.133 177.535 176.300 0.170 0.000 1.036 148 R CA 0.746 56.923 56.100 0.128 0.000 1.001 148 R CB -0.099 30.243 30.300 0.070 0.000 0.896 148 R HN 0.512 nan 8.270 nan 0.000 0.464 149 N N -0.400 118.386 118.700 0.144 0.000 2.336 149 N HA 0.065 4.834 4.740 0.049 0.000 0.189 149 N C 0.024 175.697 175.510 0.272 0.000 1.113 149 N CA 0.696 53.884 53.050 0.230 0.000 0.858 149 N CB 0.448 39.000 38.487 0.109 0.000 0.970 149 N HN 0.084 nan 8.380 nan 0.000 0.471 150 M N -0.028 119.726 119.600 0.257 0.000 2.777 150 M HA 0.508 5.017 4.480 0.049 0.000 0.307 150 M C 0.041 176.604 176.300 0.438 0.000 1.228 150 M CA -0.919 54.574 55.300 0.321 0.000 0.871 150 M CB 1.776 34.581 32.600 0.341 0.000 1.721 150 M HN -0.389 nan 8.290 nan 0.000 0.487 154 T N -1.620 112.984 114.554 0.083 0.000 2.906 154 T HA 0.504 4.883 4.350 0.049 0.000 0.295 154 T C -0.514 174.304 174.700 0.196 0.000 1.075 154 T CA -1.110 61.091 62.100 0.168 0.000 1.005 154 T CB 2.226 71.050 68.868 -0.073 0.000 1.136 154 T HN 0.612 nan 8.240 nan 0.000 0.498 155 K N 1.026 121.594 120.400 0.280 0.000 2.518 155 K HA 0.113 4.462 4.320 0.049 0.000 0.276 155 K C -0.363 176.241 176.600 0.006 0.000 0.974 155 K CA -0.388 56.009 56.287 0.183 0.000 0.986 155 K CB 0.456 33.057 32.500 0.170 0.000 0.901 155 K HN 0.717 nan 8.250 nan 0.000 0.497 156 K N 1.755 122.113 120.400 -0.069 0.000 2.265 156 K HA 0.257 4.606 4.320 0.049 0.000 0.267 156 K C 0.467 177.035 176.600 -0.054 0.000 0.994 156 K CA 0.281 56.524 56.287 -0.073 0.000 0.860 156 K CB 1.102 33.535 32.500 -0.112 0.000 1.099 156 K HN 0.889 nan 8.250 nan 0.000 0.448 157 G N 2.687 111.464 108.800 -0.038 0.000 2.846 157 G HA2 -0.385 3.604 3.960 0.049 0.000 0.317 157 G HA3 -0.385 3.604 3.960 0.049 0.000 0.317 157 G C 0.313 175.199 174.900 -0.022 0.000 1.210 157 G CA 0.739 45.822 45.100 -0.029 0.000 0.972 157 G HN 1.042 nan 8.290 nan 0.000 0.567 158 S N 0.014 115.704 115.700 -0.017 0.000 2.941 158 S HA 0.517 5.016 4.470 0.049 0.000 0.251 158 S C -0.248 174.356 174.600 0.007 0.000 1.029 158 S CA 0.645 58.842 58.200 -0.005 0.000 1.062 158 S CB 0.483 63.680 63.200 -0.006 0.000 0.977 158 S HN 0.918 nan 8.310 nan 0.000 0.552 159 N N 0.961 119.661 118.700 -0.000 0.000 2.310 159 N HA 0.338 5.108 4.740 0.049 0.000 0.292 159 N C -2.223 173.292 175.510 0.007 0.000 1.049 159 N CA -0.432 52.623 53.050 0.008 0.000 0.849 159 N CB 1.829 40.301 38.487 -0.025 0.000 1.532 159 N HN 0.428 nan 8.380 nan 0.000 0.479 160 Y N 4.579 124.843 120.300 -0.060 0.000 2.712 160 Y HA 0.475 5.054 4.550 0.049 0.000 0.328 160 Y C -2.209 173.669 175.900 -0.036 0.000 0.995 160 Y CA -1.754 56.312 58.100 -0.057 0.000 1.283 160 Y CB 0.922 39.423 38.460 0.069 0.000 1.092 160 Y HN 0.431 nan 8.280 nan 0.000 0.519 161 P HA 0.108 nan 4.420 nan 0.000 0.274 161 P C -0.074 177.308 177.300 0.137 0.000 1.246 161 P CA -0.384 62.708 63.100 -0.014 0.000 0.795 161 P CB 1.160 32.792 31.700 -0.113 0.000 1.006 162 I N 0.463 121.123 120.570 0.151 0.000 2.845 162 I HA 0.053 4.252 4.170 0.049 0.000 0.296 162 I C 0.010 176.260 176.117 0.221 0.000 1.216 162 I CA 0.192 61.595 61.300 0.172 0.000 1.438 162 I CB 0.188 38.261 38.000 0.122 0.000 1.342 162 I HN 0.311 nan 8.210 nan 0.000 0.577 163 A N 8.518 131.437 122.820 0.165 0.000 2.280 163 A HA 0.421 4.770 4.320 0.049 0.000 0.320 163 A C -0.297 177.450 177.584 0.272 0.000 1.366 163 A CA -0.535 51.575 52.037 0.121 0.000 0.938 163 A CB 0.270 19.034 19.000 -0.393 0.000 1.157 163 A HN 0.721 nan 8.150 nan 0.000 0.536 164 K N 3.344 123.945 120.400 0.335 0.000 2.613 164 K HA 0.563 4.912 4.320 0.049 0.000 0.248 164 K C -0.863 175.823 176.600 0.143 0.000 0.959 164 K CA -0.373 56.052 56.287 0.230 0.000 0.855 164 K CB 0.898 33.487 32.500 0.149 0.000 1.143 164 K HN 0.828 nan 8.250 nan 0.000 0.437 165 R N 1.186 121.775 120.500 0.147 0.000 2.739 165 R HA 0.463 4.832 4.340 0.049 0.000 0.271 165 R C -1.341 175.036 176.300 0.129 0.000 1.010 165 R CA -0.890 55.202 56.100 -0.013 0.000 0.897 165 R CB 2.314 32.391 30.300 -0.370 0.000 1.236 165 R HN 0.791 nan 8.270 nan 0.000 0.466 166 S N 0.151 115.896 115.700 0.075 0.000 2.595 166 S HA 0.569 5.069 4.470 0.049 0.000 0.281 166 S C -1.665 173.029 174.600 0.157 0.000 1.117 166 S CA -0.858 57.411 58.200 0.115 0.000 0.873 166 S CB 1.907 65.126 63.200 0.032 0.000 1.108 166 S HN 0.601 nan 8.310 nan 0.000 0.477 167 Y N 1.665 121.985 120.300 0.033 0.000 2.442 167 Y HA 0.596 5.175 4.550 0.048 0.000 0.344 167 Y C -1.082 174.822 175.900 0.006 0.000 0.976 167 Y CA -0.918 57.192 58.100 0.017 0.000 1.040 167 Y CB 1.695 40.183 38.460 0.047 0.000 1.228 167 Y HN 0.865 nan 8.280 nan 0.000 0.451 168 N N 4.556 122.788 118.700 -0.779 0.000 2.425 168 N HA 0.093 4.862 4.740 0.049 0.000 0.268 168 N C -1.105 173.733 175.510 -1.120 0.000 0.991 168 N CA -0.213 52.437 53.050 -0.666 0.000 0.931 168 N CB 0.792 39.104 38.487 -0.292 0.000 1.130 168 N HN 0.784 nan 8.380 nan 0.000 0.493 169 N N 2.462 120.773 118.700 -0.648 0.000 2.671 169 N HA -0.018 4.752 4.740 0.049 0.000 0.274 169 N C 0.393 175.629 175.510 -0.457 0.000 1.188 169 N CA 0.019 52.824 53.050 -0.407 0.000 1.065 169 N CB -0.177 38.227 38.487 -0.139 0.000 1.415 169 N HN 0.510 nan 8.380 nan 0.000 0.511 170 T N -1.746 112.575 114.554 -0.387 0.000 3.188 170 T HA -0.004 4.375 4.350 0.049 0.000 0.250 170 T C 1.540 176.007 174.700 -0.389 0.000 1.077 170 T CA 0.207 62.057 62.100 -0.417 0.000 0.967 170 T CB -0.316 68.547 68.868 -0.009 0.000 1.006 170 T HN 0.288 nan 8.240 nan 0.000 0.552 171 S N 0.612 116.130 115.700 -0.302 0.000 2.489 171 S HA 0.368 4.867 4.470 0.049 0.000 0.228 171 S C 2.082 176.570 174.600 -0.187 0.000 0.995 171 S CA 0.655 58.764 58.200 -0.151 0.000 0.934 171 S CB -0.635 62.538 63.200 -0.045 0.000 0.771 171 S HN 1.152 nan 8.310 nan 0.000 0.522 172 G N 0.197 108.787 108.800 -0.350 0.000 2.213 172 G HA2 -0.164 3.825 3.960 0.049 0.000 0.226 172 G HA3 -0.164 3.825 3.960 0.049 0.000 0.226 172 G C -0.226 174.578 174.900 -0.161 0.000 0.992 172 G CA 0.085 45.042 45.100 -0.238 0.000 0.632 172 G HN 0.632 nan 8.290 nan 0.000 0.511 173 E N 0.080 120.195 120.200 -0.142 0.000 2.393 173 E HA 0.502 4.881 4.350 0.049 0.000 0.273 173 E C -0.348 176.216 176.600 -0.060 0.000 0.918 173 E CA -0.989 55.371 56.400 -0.067 0.000 0.773 173 E CB 1.148 30.845 29.700 -0.005 0.000 1.275 173 E HN 0.369 nan 8.360 nan 0.000 0.451 174 Q N 1.017 120.810 119.800 -0.012 0.000 2.386 174 Q HA 0.134 4.503 4.340 0.049 0.000 0.282 174 Q C -0.506 175.528 176.000 0.056 0.000 1.050 174 Q CA 0.676 56.496 55.803 0.027 0.000 0.918 174 Q CB 0.616 29.393 28.738 0.064 0.000 1.266 174 Q HN 0.381 nan 8.270 nan 0.000 0.423 175 M N 2.823 122.479 119.600 0.093 0.000 2.321 175 M HA 0.346 4.855 4.480 0.049 0.000 0.315 175 M C -1.719 174.703 176.300 0.204 0.000 1.052 175 M CA -1.123 54.249 55.300 0.121 0.000 0.936 175 M CB 1.251 33.923 32.600 0.120 0.000 1.639 175 M HN 0.592 nan 8.290 nan 0.000 0.433 176 L N 6.698 128.067 121.223 0.242 0.000 2.290 176 L HA 0.617 4.986 4.340 0.049 0.000 0.284 176 L C -1.555 175.552 176.870 0.395 0.000 1.078 176 L CA 0.238 55.286 54.840 0.348 0.000 0.815 176 L CB 0.623 42.879 42.059 0.327 0.000 1.162 176 L HN 0.696 nan 8.230 nan 0.000 0.435 177 I N 6.377 127.222 120.570 0.459 0.000 2.499 177 I HA 0.418 4.618 4.170 0.049 0.000 0.288 177 I C -0.728 175.765 176.117 0.626 0.000 1.048 177 I CA -0.444 61.146 61.300 0.483 0.000 1.062 177 I CB 1.873 40.147 38.000 0.456 0.000 1.238 177 I HN 0.502 nan 8.210 nan 0.000 0.426 178 I N 5.229 126.127 120.570 0.547 0.000 2.474 178 I HA 0.512 4.711 4.170 0.049 0.000 0.294 178 I C -0.952 175.486 176.117 0.535 0.000 1.005 178 I CA -0.458 61.118 61.300 0.460 0.000 1.113 178 I CB 1.658 39.844 38.000 0.309 0.000 1.289 178 I HN 0.679 nan 8.210 nan 0.000 0.436 179 W N 4.199 125.669 121.300 0.284 0.000 3.038 179 W HA 0.911 5.602 4.660 0.052 0.000 0.347 179 W C -0.822 175.793 176.519 0.160 0.000 1.219 179 W CA -0.878 56.608 57.345 0.235 0.000 1.142 179 W CB 0.872 30.503 29.460 0.286 0.000 1.484 179 W HN 0.584 nan 8.180 nan 0.000 0.586 180 G N 0.530 109.398 108.800 0.113 0.000 2.725 180 G HA2 0.717 4.706 3.960 0.049 0.000 0.288 180 G HA3 0.717 4.706 3.960 0.049 0.000 0.288 180 G C -2.311 172.491 174.900 -0.164 0.000 1.399 180 G CA -1.152 43.712 45.100 -0.392 0.000 0.859 180 G HN 1.022 nan 8.290 nan 0.000 0.479 181 I N -0.474 119.893 120.570 -0.338 0.000 2.686 181 I HA 0.555 4.754 4.170 0.049 0.000 0.295 181 I C -1.291 174.574 176.117 -0.420 0.000 1.114 181 I CA -1.088 60.035 61.300 -0.296 0.000 1.038 181 I CB 2.385 40.229 38.000 -0.261 0.000 1.238 181 I HN 0.698 nan 8.210 nan 0.000 0.420 182 H N 5.997 124.813 119.070 -0.423 0.000 2.467 182 H HA 0.469 5.055 4.556 0.049 0.000 0.326 182 H C -1.263 173.870 175.328 -0.325 0.000 1.094 182 H CA -0.240 55.633 56.048 -0.292 0.000 1.253 182 H CB 0.783 30.482 29.762 -0.105 0.000 1.439 182 H HN 0.446 nan 8.280 nan 0.000 0.479 183 H N 6.784 125.524 119.070 -0.550 0.000 2.661 183 H HA 0.229 4.814 4.556 0.049 0.000 0.290 183 H C -2.366 172.644 175.328 -0.530 0.000 1.082 183 H CA -2.004 53.803 56.048 -0.403 0.000 1.234 183 H CB 0.888 30.549 29.762 -0.168 0.000 1.387 183 H HN 0.619 nan 8.280 nan 0.000 0.476 184 P HA 0.038 nan 4.420 nan 0.000 0.274 184 P C 1.051 178.367 177.300 0.026 0.000 1.260 184 P CA -0.438 62.618 63.100 -0.072 0.000 0.793 184 P CB 1.316 33.084 31.700 0.113 0.000 1.048 185 N N -0.141 118.605 118.700 0.076 0.000 2.300 185 N HA -0.035 4.734 4.740 0.049 0.000 0.179 185 N C -0.142 175.392 175.510 0.039 0.000 1.016 185 N CA 1.178 54.262 53.050 0.057 0.000 0.876 185 N CB -0.194 38.332 38.487 0.065 0.000 0.979 185 N HN 0.621 nan 8.380 nan 0.000 0.432 186 D N -2.480 117.945 120.400 0.042 0.000 2.671 186 D HA 0.184 4.853 4.640 0.049 0.000 0.273 186 D C -0.327 175.993 176.300 0.035 0.000 1.264 186 D CA -0.620 53.399 54.000 0.031 0.000 0.788 186 D CB 0.361 41.176 40.800 0.025 0.000 1.324 186 D HN -0.395 nan 8.370 nan 0.000 0.424 187 D N -0.225 120.192 120.400 0.027 0.000 2.149 187 D HA -0.099 4.571 4.640 0.049 0.000 0.198 187 D C 2.052 178.368 176.300 0.026 0.000 0.990 187 D CA 1.934 55.950 54.000 0.028 0.000 0.839 187 D CB -0.427 40.385 40.800 0.020 0.000 0.948 187 D HN 0.503 nan 8.370 nan 0.000 0.460 188 A N 0.648 123.479 122.820 0.019 0.000 1.933 188 A HA -0.211 4.138 4.320 0.049 0.000 0.218 188 A C 2.107 179.695 177.584 0.007 0.000 1.175 188 A CA 1.718 53.761 52.037 0.011 0.000 0.628 188 A CB -0.497 18.508 19.000 0.008 0.000 0.814 188 A HN 0.288 nan 8.150 nan 0.000 0.444 189 E N -0.766 119.445 120.200 0.019 0.000 2.158 189 E HA -0.233 4.146 4.350 0.049 0.000 0.191 189 E C 2.114 178.718 176.600 0.007 0.000 0.982 189 E CA 1.138 57.546 56.400 0.014 0.000 0.823 189 E CB -0.105 29.625 29.700 0.050 0.000 0.766 189 E HN 0.637 nan 8.360 nan 0.000 0.468 190 Q N 1.107 120.941 119.800 0.057 0.000 2.061 190 Q HA -0.170 4.199 4.340 0.049 0.000 0.204 190 Q C 1.995 178.033 176.000 0.063 0.000 0.984 190 Q CA 1.882 57.760 55.803 0.125 0.000 0.846 190 Q CB -0.060 28.747 28.738 0.114 0.000 0.902 190 Q HN 0.149 nan 8.270 nan 0.000 0.421 191 R N -1.013 119.499 120.500 0.020 0.000 2.092 191 R HA -0.025 4.344 4.340 0.049 0.000 0.231 191 R C 2.300 178.575 176.300 -0.041 0.000 1.119 191 R CA 1.685 57.785 56.100 -0.000 0.000 0.970 191 R CB -0.260 30.041 30.300 0.003 0.000 0.864 191 R HN 0.285 nan 8.270 nan 0.000 0.440 192 T N 0.980 115.495 114.554 -0.065 0.000 2.821 192 T HA -0.034 4.345 4.350 0.049 0.000 0.267 192 T C 1.694 176.287 174.700 -0.177 0.000 1.046 192 T CA 0.903 62.948 62.100 -0.093 0.000 1.139 192 T CB 0.028 68.851 68.868 -0.076 0.000 0.871 192 T HN 0.117 nan 8.240 nan 0.000 0.454 193 L N -1.009 120.014 121.223 -0.333 0.000 2.127 193 L HA 0.069 4.438 4.340 0.049 0.000 0.203 193 L C 1.504 177.977 176.870 -0.662 0.000 1.080 193 L CA 1.290 55.722 54.840 -0.681 0.000 0.768 193 L CB -0.110 41.187 42.059 -1.271 0.000 0.924 193 L HN 0.333 nan 8.230 nan 0.000 0.444 194 Y N -2.118 118.138 120.300 -0.074 0.000 2.527 194 Y HA 0.178 4.758 4.550 0.050 0.000 0.247 194 Y C 1.482 177.303 175.900 -0.132 0.000 1.138 194 Y CA -0.286 57.693 58.100 -0.202 0.000 1.228 194 Y CB 0.387 38.583 38.460 -0.441 0.000 1.252 194 Y HN 0.032 nan 8.280 nan 0.000 0.531 195 Q N 0.274 120.095 119.800 0.035 0.000 2.645 195 Q HA -0.251 4.119 4.340 0.049 0.000 0.188 195 Q C -0.453 175.561 176.000 0.023 0.000 2.862 195 Q CA 2.154 57.978 55.803 0.035 0.000 0.227 195 Q CB -1.365 27.415 28.738 0.069 0.000 0.207 195 Q HN 0.507 nan 8.270 nan 0.000 0.418 196 N N -0.343 118.361 118.700 0.007 0.000 2.445 196 N HA 0.277 5.046 4.740 0.049 0.000 0.264 196 N C 0.741 176.243 175.510 -0.014 0.000 1.227 196 N CA 0.631 53.674 53.050 -0.012 0.000 0.963 196 N CB 1.031 39.493 38.487 -0.041 0.000 1.188 196 N HN 0.178 nan 8.380 nan 0.000 0.491 197 V N -0.448 119.461 119.914 -0.009 0.000 2.743 197 V HA 0.173 4.322 4.120 0.049 0.000 0.237 197 V C 1.440 177.526 176.094 -0.013 0.000 1.113 197 V CA 0.849 63.147 62.300 -0.002 0.000 1.141 197 V CB -0.396 31.433 31.823 0.011 0.000 0.873 197 V HN 0.812 nan 8.190 nan 0.000 0.486 198 G N 2.844 111.642 108.800 -0.003 0.000 3.101 198 G HA2 0.381 4.370 3.960 0.049 0.000 0.272 198 G HA3 0.381 4.370 3.960 0.049 0.000 0.272 198 G C 0.363 175.268 174.900 0.008 0.000 0.801 198 G CA 0.548 45.656 45.100 0.013 0.000 1.978 198 G HN 0.500 nan 8.290 nan 0.000 0.591 199 T N -1.009 113.516 114.554 -0.049 0.000 2.897 199 T HA 0.761 5.141 4.350 0.049 0.000 0.278 199 T C -0.353 174.327 174.700 -0.033 0.000 0.981 199 T CA -0.781 61.234 62.100 -0.141 0.000 0.973 199 T CB 1.616 70.306 68.868 -0.297 0.000 1.092 199 T HN 0.713 nan 8.240 nan 0.000 0.543 200 Y N -2.376 117.877 120.300 -0.079 0.000 2.638 200 Y HA 0.726 5.305 4.550 0.048 0.000 0.335 200 Y C -1.851 174.022 175.900 -0.045 0.000 1.155 200 Y CA -1.806 56.264 58.100 -0.050 0.000 1.046 200 Y CB 0.844 39.294 38.460 -0.017 0.000 1.303 200 Y HN 0.493 nan 8.280 nan 0.000 0.460 201 V N 2.300 122.361 119.914 0.245 0.000 2.409 201 V HA 0.522 4.671 4.120 0.049 0.000 0.290 201 V C -0.622 175.617 176.094 0.241 0.000 1.017 201 V CA -0.493 61.922 62.300 0.191 0.000 0.841 201 V CB 1.156 33.059 31.823 0.134 0.000 1.003 201 V HN 0.834 nan 8.190 nan 0.000 0.426 202 S N 3.694 119.535 115.700 0.235 0.000 2.454 202 S HA 0.773 5.273 4.470 0.049 0.000 0.306 202 S C -0.455 174.091 174.600 -0.090 0.000 1.100 202 S CA -0.479 57.769 58.200 0.079 0.000 1.087 202 S CB 1.765 65.006 63.200 0.069 0.000 1.019 202 S HN 0.468 nan 8.310 nan 0.000 0.480 203 V N 2.386 122.156 119.914 -0.240 0.000 2.588 203 V HA 0.858 5.008 4.120 0.049 0.000 0.304 203 V C 0.305 176.170 176.094 -0.382 0.000 1.042 203 V CA -0.584 61.378 62.300 -0.563 0.000 0.877 203 V CB 1.824 32.935 31.823 -1.186 0.000 0.996 203 V HN 0.937 nan 8.190 nan 0.000 0.425 204 G N 1.920 110.494 108.800 -0.377 0.000 2.701 204 G HA2 0.731 4.720 3.960 0.049 0.000 0.300 204 G HA3 0.731 4.720 3.960 0.049 0.000 0.300 204 G C -0.510 174.263 174.900 -0.211 0.000 1.410 204 G CA 0.063 45.028 45.100 -0.225 0.000 1.014 204 G HN 0.848 nan 8.290 nan 0.000 0.509 205 T N -2.082 112.390 114.554 -0.136 0.000 2.718 205 T HA 0.585 4.964 4.350 0.049 0.000 0.267 205 T C 1.667 176.336 174.700 -0.051 0.000 0.957 205 T CA 0.479 62.526 62.100 -0.088 0.000 1.025 205 T CB 1.196 70.031 68.868 -0.055 0.000 1.355 205 T HN 1.042 nan 8.240 nan 0.000 0.572 206 S N -0.749 114.936 115.700 -0.025 0.000 2.562 206 S HA 0.056 4.555 4.470 0.049 0.000 0.221 206 S C 1.494 176.091 174.600 -0.005 0.000 0.975 206 S CA 0.935 59.128 58.200 -0.012 0.000 0.918 206 S CB -1.064 62.137 63.200 0.001 0.000 0.772 206 S HN 1.006 nan 8.310 nan 0.000 0.531 207 T N -1.334 113.219 114.554 -0.003 0.000 2.964 207 T HA 0.407 4.786 4.350 0.049 0.000 0.250 207 T C 0.092 174.789 174.700 -0.004 0.000 0.982 207 T CA -0.382 61.720 62.100 0.003 0.000 0.959 207 T CB -0.255 68.624 68.868 0.018 0.000 1.141 207 T HN 0.313 nan 8.240 nan 0.000 0.494 208 L N 2.401 123.615 121.223 -0.014 0.000 2.307 208 L HA 0.745 5.114 4.340 0.049 0.000 0.284 208 L C -1.299 175.548 176.870 -0.037 0.000 1.023 208 L CA -0.700 54.130 54.840 -0.015 0.000 0.810 208 L CB 1.647 43.708 42.059 0.003 0.000 1.231 208 L HN 0.086 nan 8.230 nan 0.000 0.423 209 N N 4.432 123.118 118.700 -0.023 0.000 2.573 209 N HA 0.363 5.132 4.740 0.049 0.000 0.262 209 N C -1.573 173.934 175.510 -0.005 0.000 1.029 209 N CA -0.499 52.531 53.050 -0.033 0.000 0.882 209 N CB 0.921 39.389 38.487 -0.032 0.000 1.204 209 N HN 0.607 nan 8.380 nan 0.000 0.519 210 K N 2.199 122.603 120.400 0.008 0.000 2.397 210 K HA 0.492 4.841 4.320 0.049 0.000 0.253 210 K C -1.100 175.547 176.600 0.079 0.000 0.932 210 K CA -0.807 55.527 56.287 0.079 0.000 0.795 210 K CB 1.557 34.187 32.500 0.216 0.000 1.159 210 K HN 0.482 nan 8.250 nan 0.000 0.424 211 R N 2.060 122.604 120.500 0.074 0.000 2.599 211 R HA 0.453 4.823 4.340 0.049 0.000 0.295 211 R C -1.366 175.000 176.300 0.110 0.000 0.963 211 R CA -0.453 55.694 56.100 0.078 0.000 0.883 211 R CB 1.889 32.187 30.300 -0.003 0.000 1.171 211 R HN 0.578 nan 8.270 nan 0.000 0.450 212 S N 4.619 120.406 115.700 0.145 0.000 2.513 212 S HA 0.545 5.044 4.470 0.049 0.000 0.299 212 S C -0.435 174.231 174.600 0.110 0.000 1.087 212 S CA -0.819 57.455 58.200 0.125 0.000 1.012 212 S CB 1.212 64.491 63.200 0.131 0.000 1.044 212 S HN 0.587 nan 8.310 nan 0.000 0.485 213 I N -0.439 120.190 120.570 0.098 0.000 2.693 213 I HA 0.684 4.883 4.170 0.049 0.000 0.303 213 I C -2.971 173.200 176.117 0.089 0.000 1.025 213 I CA -3.207 58.142 61.300 0.081 0.000 1.086 213 I CB 1.422 39.469 38.000 0.079 0.000 1.268 213 I HN 0.266 nan 8.210 nan 0.000 0.440 214 P HA 0.134 nan 4.420 nan 0.000 0.267 214 P C -1.178 176.234 177.300 0.186 0.000 1.205 214 P CA 0.181 63.338 63.100 0.094 0.000 0.765 214 P CB 0.362 32.052 31.700 -0.018 0.000 0.828 215 E N 3.003 123.408 120.200 0.341 0.000 2.173 215 E HA 0.279 4.658 4.350 0.049 0.000 0.249 215 E C -0.218 176.378 176.600 -0.007 0.000 0.923 215 E CA -0.406 56.011 56.400 0.028 0.000 0.754 215 E CB 0.498 30.093 29.700 -0.176 0.000 1.177 215 E HN 0.411 nan 8.360 nan 0.000 0.430 216 I N 2.626 123.209 120.570 0.020 0.000 2.416 216 I HA 0.345 4.545 4.170 0.049 0.000 0.288 216 I C 0.218 176.330 176.117 -0.009 0.000 1.051 216 I CA 0.029 61.336 61.300 0.011 0.000 1.375 216 I CB 0.912 38.925 38.000 0.022 0.000 1.407 216 I HN 0.441 nan 8.210 nan 0.000 0.516 217 A N 4.149 126.962 122.820 -0.012 0.000 2.572 217 A HA 0.641 4.990 4.320 0.049 0.000 0.295 217 A C -0.487 177.096 177.584 -0.002 0.000 1.072 217 A CA -0.597 51.433 52.037 -0.013 0.000 0.691 217 A CB 1.319 20.302 19.000 -0.029 0.000 1.291 217 A HN 0.541 nan 8.150 nan 0.000 0.404 218 T N 2.059 116.613 114.554 0.001 0.000 2.814 218 T HA 0.494 4.873 4.350 0.049 0.000 0.297 218 T C 0.033 174.735 174.700 0.003 0.000 0.956 218 T CA 0.352 62.455 62.100 0.005 0.000 1.123 218 T CB -0.117 68.754 68.868 0.005 0.000 0.902 218 T HN 0.564 nan 8.240 nan 0.000 0.528 219 R N 2.789 123.293 120.500 0.007 0.000 2.698 219 R HA 0.471 4.840 4.340 0.049 0.000 0.275 219 R C -2.771 173.532 176.300 0.005 0.000 1.001 219 R CA -1.941 54.162 56.100 0.005 0.000 0.896 219 R CB 1.237 31.541 30.300 0.006 0.000 1.218 219 R HN 0.398 nan 8.270 nan 0.000 0.462 220 P HA 0.097 nan 4.420 nan 0.000 0.272 220 P C -1.008 176.290 177.300 -0.005 0.000 1.223 220 P CA -0.438 62.662 63.100 0.000 0.000 0.784 220 P CB 0.553 32.253 31.700 0.000 0.000 0.923 221 K N 0.807 121.202 120.400 -0.008 0.000 2.379 221 K HA 0.294 4.643 4.320 0.049 0.000 0.284 221 K C -0.582 176.003 176.600 -0.024 0.000 1.044 221 K CA -0.337 55.938 56.287 -0.019 0.000 0.974 221 K CB 0.349 32.839 32.500 -0.016 0.000 0.962 221 K HN 0.167 nan 8.250 nan 0.000 0.474 222 V N 3.964 123.852 119.914 -0.043 0.000 2.448 222 V HA 0.090 4.239 4.120 0.049 0.000 0.295 222 V C 0.195 176.248 176.094 -0.068 0.000 1.025 222 V CA -0.982 61.294 62.300 -0.040 0.000 0.859 222 V CB 1.345 33.151 31.823 -0.030 0.000 0.988 222 V HN 0.864 nan 8.190 nan 0.000 0.431 223 N N 3.762 122.435 118.700 -0.045 0.000 2.696 223 N HA -0.237 4.533 4.740 0.049 0.000 0.249 223 N C 1.177 176.652 175.510 -0.058 0.000 1.090 223 N CA 1.629 54.651 53.050 -0.048 0.000 0.716 223 N CB -1.039 37.415 38.487 -0.055 0.000 1.020 223 N HN 1.556 nan 8.380 nan 0.000 0.548 224 G N -2.036 106.735 108.800 -0.047 0.000 2.176 224 G HA2 -0.299 3.690 3.960 0.049 0.000 0.253 224 G HA3 -0.299 3.690 3.960 0.049 0.000 0.253 224 G C -0.285 174.588 174.900 -0.046 0.000 0.979 224 G CA 0.433 45.511 45.100 -0.036 0.000 0.641 224 G HN 0.405 nan 8.290 nan 0.000 0.530 225 Q N -0.449 119.296 119.800 -0.091 0.000 2.353 225 Q HA 0.626 4.995 4.340 0.049 0.000 0.268 225 Q C 1.103 177.058 176.000 -0.075 0.000 1.045 225 Q CA -0.016 55.722 55.803 -0.107 0.000 0.811 225 Q CB 1.457 30.022 28.738 -0.289 0.000 1.305 225 Q HN 0.366 nan 8.270 nan 0.000 0.447 226 G N 1.342 110.137 108.800 -0.008 0.000 2.603 226 G HA2 0.074 4.063 3.960 0.049 0.000 0.214 226 G HA3 0.074 4.063 3.960 0.049 0.000 0.214 226 G C 0.646 175.577 174.900 0.052 0.000 1.140 226 G CA 0.441 45.551 45.100 0.017 0.000 0.800 226 G HN 0.568 nan 8.290 nan 0.000 0.533 227 G N -0.253 108.620 108.800 0.120 0.000 2.606 227 G HA2 0.522 4.511 3.960 0.049 0.000 0.252 227 G HA3 0.522 4.511 3.960 0.049 0.000 0.252 227 G C -0.410 174.655 174.900 0.275 0.000 1.206 227 G CA -0.501 44.754 45.100 0.258 0.000 0.861 227 G HN 0.143 nan 8.290 nan 0.000 0.561 228 R N -0.429 120.280 120.500 0.348 0.000 2.771 228 R HA 0.497 4.866 4.340 0.049 0.000 0.274 228 R C -0.769 175.809 176.300 0.463 0.000 0.987 228 R CA -0.806 55.531 56.100 0.396 0.000 0.908 228 R CB 1.992 32.430 30.300 0.230 0.000 1.213 228 R HN 0.523 nan 8.270 nan 0.000 0.468 229 M N 0.976 120.839 119.600 0.439 0.000 2.393 229 M HA 0.348 4.857 4.480 0.049 0.000 0.316 229 M C -0.419 175.851 176.300 -0.051 0.000 1.087 229 M CA -0.454 54.916 55.300 0.116 0.000 0.937 229 M CB 2.702 35.356 32.600 0.089 0.000 1.668 229 M HN 0.424 nan 8.290 nan 0.000 0.438 230 E N 3.125 123.161 120.200 -0.273 0.000 2.155 230 E HA 0.464 4.843 4.350 0.049 0.000 0.264 230 E C -1.769 174.515 176.600 -0.527 0.000 0.886 230 E CA -0.389 55.894 56.400 -0.196 0.000 0.752 230 E CB 1.050 30.791 29.700 0.069 0.000 1.133 230 E HN 0.450 nan 8.360 nan 0.000 0.414 231 F N 1.893 121.628 119.950 -0.359 0.000 2.425 231 F HA 0.445 4.999 4.527 0.045 0.000 0.331 231 F C 0.507 175.797 175.800 -0.849 0.000 1.085 231 F CA -0.346 57.234 58.000 -0.700 0.000 1.028 231 F CB 2.092 40.479 39.000 -1.023 0.000 1.177 231 F HN 0.285 nan 8.300 nan 0.000 0.487 232 S N 1.854 117.055 115.700 -0.832 0.000 2.667 232 S HA 0.619 5.119 4.470 0.049 0.000 0.292 232 S C -1.641 172.480 174.600 -0.799 0.000 1.126 232 S CA -0.755 56.928 58.200 -0.862 0.000 0.881 232 S CB 2.287 64.808 63.200 -1.132 0.000 1.132 232 S HN 0.705 nan 8.310 nan 0.000 0.492 233 W N -0.017 120.972 121.300 -0.518 0.000 3.137 233 W HA 0.747 5.433 4.660 0.043 0.000 0.324 233 W C -1.554 175.096 176.519 0.218 0.000 1.253 233 W CA -0.610 56.708 57.345 -0.044 0.000 1.183 233 W CB 0.884 30.468 29.460 0.207 0.000 1.424 233 W HN 0.670 nan 8.180 nan 0.000 0.566 234 T N 1.434 116.354 114.554 0.611 0.000 2.843 234 T HA 0.508 4.888 4.350 0.049 0.000 0.302 234 T C -2.101 172.917 174.700 0.529 0.000 1.232 234 T CA -0.539 61.791 62.100 0.383 0.000 1.009 234 T CB 1.948 71.011 68.868 0.326 0.000 1.254 234 T HN 0.456 nan 8.240 nan 0.000 0.504 235 L N 3.987 125.445 121.223 0.393 0.000 2.277 235 L HA 0.655 5.025 4.340 0.049 0.000 0.284 235 L C -0.969 176.031 176.870 0.216 0.000 1.028 235 L CA -0.698 54.348 54.840 0.343 0.000 0.835 235 L CB 0.728 42.996 42.059 0.349 0.000 1.215 235 L HN 0.592 nan 8.230 nan 0.000 0.425 236 L N 5.134 126.475 121.223 0.197 0.000 2.278 236 L HA 0.374 4.743 4.340 0.049 0.000 0.287 236 L C 0.261 177.182 176.870 0.084 0.000 1.072 236 L CA 0.224 55.143 54.840 0.131 0.000 0.819 236 L CB 0.226 42.374 42.059 0.150 0.000 1.176 236 L HN 0.527 nan 8.230 nan 0.000 0.435 237 E N 2.140 122.376 120.200 0.059 0.000 2.408 237 E HA 0.088 4.467 4.350 0.049 0.000 0.259 237 E C 0.089 176.667 176.600 -0.036 0.000 1.110 237 E CA 0.097 56.514 56.400 0.029 0.000 0.929 237 E CB 0.194 29.923 29.700 0.049 0.000 0.971 237 E HN 0.713 nan 8.360 nan 0.000 0.438 238 T N -1.616 112.872 114.554 -0.109 0.000 2.934 238 T HA -0.015 4.364 4.350 0.049 0.000 0.306 238 T C 0.289 174.855 174.700 -0.224 0.000 1.042 238 T CA -0.035 61.840 62.100 -0.374 0.000 1.145 238 T CB -0.147 68.418 68.868 -0.506 0.000 0.982 238 T HN 0.751 nan 8.240 nan 0.000 0.544 239 W N -0.826 120.455 121.300 -0.032 0.000 2.062 239 W HA -0.194 4.496 4.660 0.049 0.000 0.257 239 W C 0.179 176.663 176.519 -0.058 0.000 1.024 239 W CA 0.436 57.749 57.345 -0.053 0.000 0.471 239 W CB -1.868 27.572 29.460 -0.034 0.000 2.039 239 W HN 0.793 nan 8.180 nan 0.000 1.321 240 D N 0.170 120.616 120.400 0.078 0.000 2.340 240 D HA 0.546 5.215 4.640 0.049 0.000 0.251 240 D C -0.099 176.186 176.300 -0.025 0.000 1.080 240 D CA -0.266 53.756 54.000 0.036 0.000 0.971 240 D CB 1.472 42.289 40.800 0.029 0.000 1.137 240 D HN -0.204 nan 8.370 nan 0.000 0.475 241 V N 2.522 122.417 119.914 -0.032 0.000 2.630 241 V HA 0.417 4.566 4.120 0.049 0.000 0.305 241 V C 0.100 176.158 176.094 -0.060 0.000 1.046 241 V CA -0.873 61.390 62.300 -0.061 0.000 0.934 241 V CB 1.758 33.548 31.823 -0.055 0.000 1.003 241 V HN 0.491 nan 8.190 nan 0.000 0.451 242 I N 3.640 124.177 120.570 -0.054 0.000 2.378 242 I HA 0.452 4.652 4.170 0.049 0.000 0.291 242 I C -0.387 175.588 176.117 -0.236 0.000 0.992 242 I CA -0.292 60.906 61.300 -0.170 0.000 1.154 242 I CB 0.911 38.806 38.000 -0.177 0.000 1.315 242 I HN 0.610 nan 8.210 nan 0.000 0.448 243 N N 7.726 126.234 118.700 -0.321 0.000 2.437 243 N HA 0.314 5.083 4.740 0.049 0.000 0.259 243 N C -1.445 173.807 175.510 -0.430 0.000 0.983 243 N CA -0.278 52.626 53.050 -0.243 0.000 0.937 243 N CB 1.232 39.641 38.487 -0.130 0.000 1.122 243 N HN 0.342 nan 8.380 nan 0.000 0.499 244 F N 1.083 121.004 119.950 -0.048 0.000 2.410 244 F HA 0.273 4.829 4.527 0.048 0.000 0.349 244 F C 0.888 176.708 175.800 0.032 0.000 1.117 244 F CA -0.480 57.492 58.000 -0.046 0.000 1.104 244 F CB 1.165 40.181 39.000 0.026 0.000 1.122 244 F HN 0.304 nan 8.300 nan 0.000 0.483 245 E N 2.225 122.535 120.200 0.182 0.000 2.281 245 E HA 0.472 4.852 4.350 0.049 0.000 0.266 245 E C -1.571 175.148 176.600 0.200 0.000 0.893 245 E CA -0.393 56.123 56.400 0.192 0.000 0.798 245 E CB 1.606 31.412 29.700 0.176 0.000 1.245 245 E HN 0.549 nan 8.360 nan 0.000 0.410 246 S N 2.136 117.890 115.700 0.090 0.000 2.546 246 S HA 0.257 4.756 4.470 0.049 0.000 0.272 246 S C 0.245 174.750 174.600 -0.158 0.000 1.140 246 S CA -0.306 57.836 58.200 -0.097 0.000 0.920 246 S CB 1.463 64.635 63.200 -0.046 0.000 1.083 246 S HN 0.526 nan 8.310 nan 0.000 0.476 247 T N 0.718 114.966 114.554 -0.509 0.000 3.144 247 T HA 0.566 4.945 4.350 0.049 0.000 0.249 247 T C 0.870 175.379 174.700 -0.318 0.000 1.089 247 T CA 0.189 62.113 62.100 -0.293 0.000 0.989 247 T CB -0.265 68.312 68.868 -0.484 0.000 0.992 247 T HN 1.463 nan 8.240 nan 0.000 0.540 248 G N 0.510 109.042 108.800 -0.448 0.000 2.343 248 G HA2 0.335 4.324 3.960 0.049 0.000 0.298 248 G HA3 0.335 4.324 3.960 0.049 0.000 0.298 248 G C -0.268 174.156 174.900 -0.793 0.000 1.644 248 G CA -0.419 44.082 45.100 -0.998 0.000 0.958 248 G HN -0.010 nan 8.290 nan 0.000 0.702 249 N N -2.103 115.919 118.700 -1.131 0.000 2.994 249 N HA -0.169 4.600 4.740 0.049 0.000 0.221 249 N C 0.546 175.830 175.510 -0.376 0.000 0.900 249 N CA 0.830 53.330 53.050 -0.917 0.000 1.008 249 N CB -0.615 37.456 38.487 -0.693 0.000 1.053 249 N HN 0.972 nan 8.380 nan 0.000 0.580 250 L N 3.173 124.244 121.223 -0.252 0.000 2.462 250 L HA 0.243 4.612 4.340 0.049 0.000 0.272 250 L C 0.046 176.841 176.870 -0.125 0.000 1.166 250 L CA 0.402 55.162 54.840 -0.134 0.000 0.880 250 L CB 0.286 42.257 42.059 -0.146 0.000 1.142 250 L HN 0.008 nan 8.230 nan 0.000 0.473 251 I N 6.352 126.898 120.570 -0.040 0.000 2.306 251 I HA 0.378 4.577 4.170 0.049 0.000 0.288 251 I C 0.450 176.620 176.117 0.089 0.000 1.036 251 I CA -0.340 60.982 61.300 0.036 0.000 1.221 251 I CB 0.329 38.387 38.000 0.097 0.000 1.385 251 I HN 0.760 nan 8.210 nan 0.000 0.472 252 A N 9.679 132.490 122.820 -0.015 0.000 2.304 252 A HA 0.821 5.171 4.320 0.049 0.000 0.301 252 A C -2.473 175.145 177.584 0.057 0.000 1.132 252 A CA -1.348 50.643 52.037 -0.077 0.000 0.819 252 A CB 0.431 19.319 19.000 -0.186 0.000 1.094 252 A HN 0.399 nan 8.150 nan 0.000 0.492 253 P HA 0.250 nan 4.420 nan 0.000 0.278 253 P C 0.017 177.327 177.300 0.015 0.000 1.238 253 P CA -0.074 63.075 63.100 0.082 0.000 0.794 253 P CB 1.220 32.988 31.700 0.113 0.000 0.955 254 E N 1.134 121.339 120.200 0.008 0.000 2.372 254 E HA 0.045 4.425 4.350 0.049 0.000 0.201 254 E C -0.398 175.899 176.600 -0.504 0.000 0.938 254 E CA 0.175 56.442 56.400 -0.222 0.000 0.944 254 E CB 0.209 29.760 29.700 -0.248 0.000 0.937 254 E HN 0.447 nan 8.360 nan 0.000 0.495 255 Y N -1.001 119.196 120.300 -0.172 0.000 2.587 255 Y HA 0.671 5.250 4.550 0.048 0.000 0.337 255 Y C 0.592 176.239 175.900 -0.421 0.000 1.065 255 Y CA -0.780 57.119 58.100 -0.336 0.000 1.126 255 Y CB 2.025 40.230 38.460 -0.424 0.000 1.279 255 Y HN -0.074 nan 8.280 nan 0.000 0.489 256 G N 0.073 108.629 108.800 -0.407 0.000 2.730 256 G HA2 0.679 4.668 3.960 0.049 0.000 0.289 256 G HA3 0.679 4.668 3.960 0.049 0.000 0.289 256 G C -2.179 172.276 174.900 -0.741 0.000 1.341 256 G CA -0.808 44.046 45.100 -0.410 0.000 0.932 256 G HN 0.352 nan 8.290 nan 0.000 0.481 257 F N 0.657 120.528 119.950 -0.132 0.000 2.445 257 F HA 0.417 4.973 4.527 0.049 0.000 0.348 257 F C 0.567 176.178 175.800 -0.315 0.000 1.125 257 F CA -0.840 56.942 58.000 -0.363 0.000 0.983 257 F CB 2.160 40.853 39.000 -0.512 0.000 1.198 257 F HN 0.065 nan 8.300 nan 0.000 0.436 258 K N 4.275 124.558 120.400 -0.195 0.000 2.412 258 K HA 0.438 4.788 4.320 0.049 0.000 0.281 258 K C -0.592 175.920 176.600 -0.146 0.000 1.027 258 K CA 0.118 56.343 56.287 -0.104 0.000 0.989 258 K CB 1.200 33.678 32.500 -0.038 0.000 0.935 258 K HN 0.665 nan 8.250 nan 0.000 0.475 259 I N 1.326 121.893 120.570 -0.005 0.000 2.586 259 I HA 0.134 4.333 4.170 0.049 0.000 0.288 259 I C -1.352 174.804 176.117 0.065 0.000 1.147 259 I CA -0.303 61.038 61.300 0.069 0.000 1.047 259 I CB 1.807 39.914 38.000 0.178 0.000 1.244 259 I HN 0.505 nan 8.210 nan 0.000 0.429 260 S N 7.011 122.743 115.700 0.055 0.000 2.449 260 S HA 0.466 4.965 4.470 0.049 0.000 0.310 260 S C -0.606 173.982 174.600 -0.020 0.000 1.096 260 S CA -0.671 57.547 58.200 0.029 0.000 1.095 260 S CB 1.569 64.796 63.200 0.045 0.000 1.007 260 S HN 0.499 nan 8.310 nan 0.000 0.474 261 K N 1.919 122.305 120.400 -0.022 0.000 2.206 261 K HA 0.338 4.687 4.320 0.049 0.000 0.264 261 K C 1.049 177.612 176.600 -0.062 0.000 0.967 261 K CA -0.736 55.517 56.287 -0.058 0.000 0.844 261 K CB 0.870 33.352 32.500 -0.030 0.000 1.099 261 K HN 0.735 nan 8.250 nan 0.000 0.441 262 R N 1.855 122.296 120.500 -0.098 0.000 2.072 262 R HA 0.295 4.665 4.340 0.049 0.000 0.214 262 R C 0.797 177.039 176.300 -0.098 0.000 1.168 262 R CA 0.177 56.221 56.100 -0.094 0.000 1.020 262 R CB -0.043 30.188 30.300 -0.116 0.000 0.914 262 R HN 0.528 nan 8.270 nan 0.000 0.449 263 G N 0.086 108.805 108.800 -0.134 0.000 3.021 263 G HA2 0.389 4.378 3.960 0.049 0.000 0.290 263 G HA3 0.389 4.378 3.960 0.049 0.000 0.290 263 G C -1.534 173.286 174.900 -0.133 0.000 1.291 263 G CA -0.303 44.720 45.100 -0.128 0.000 0.834 263 G HN 0.262 nan 8.290 nan 0.000 0.564 264 S N -1.293 114.339 115.700 -0.113 0.000 2.532 264 S HA 0.787 5.287 4.470 0.049 0.000 0.301 264 S C -0.042 174.545 174.600 -0.022 0.000 1.083 264 S CA 0.304 58.426 58.200 -0.130 0.000 1.025 264 S CB 1.967 65.083 63.200 -0.140 0.000 1.056 264 S HN 0.912 nan 8.310 nan 0.000 0.494 265 S N 2.102 117.796 115.700 -0.009 0.000 4.353 265 S HA 0.977 5.476 4.470 0.049 0.000 0.229 265 S C 0.077 174.733 174.600 0.093 0.000 1.098 265 S CA -0.006 58.296 58.200 0.169 0.000 1.695 265 S CB 0.783 64.102 63.200 0.199 0.000 1.097 265 S HN 1.502 nan 8.310 nan 0.000 0.745 266 G N 0.143 109.000 108.800 0.095 0.000 2.550 266 G HA2 0.537 4.526 3.960 0.049 0.000 0.293 266 G HA3 0.537 4.526 3.960 0.049 0.000 0.293 266 G C -1.921 172.998 174.900 0.032 0.000 1.402 266 G CA -0.741 44.380 45.100 0.035 0.000 0.784 266 G HN 0.636 nan 8.290 nan 0.000 0.482 267 I N 0.676 121.233 120.570 -0.022 0.000 2.437 267 I HA 0.504 4.703 4.170 0.049 0.000 0.298 267 I C 0.039 176.140 176.117 -0.026 0.000 0.984 267 I CA -0.587 60.688 61.300 -0.042 0.000 1.214 267 I CB 1.950 39.889 38.000 -0.102 0.000 1.365 267 I HN 0.410 nan 8.210 nan 0.000 0.469 268 M N 5.401 124.998 119.600 -0.004 0.000 2.243 268 M HA 0.406 4.915 4.480 0.049 0.000 0.324 268 M C -1.288 174.980 176.300 -0.053 0.000 1.031 268 M CA -0.712 54.573 55.300 -0.026 0.000 0.949 268 M CB 1.220 33.828 32.600 0.013 0.000 1.615 268 M HN 0.297 nan 8.290 nan 0.000 0.430 269 K N 3.088 123.450 120.400 -0.064 0.000 2.267 269 K HA 0.521 4.870 4.320 0.049 0.000 0.282 269 K C -0.621 175.934 176.600 -0.075 0.000 1.078 269 K CA -0.039 56.210 56.287 -0.063 0.000 0.903 269 K CB 1.436 33.910 32.500 -0.042 0.000 1.111 269 K HN 0.687 nan 8.250 nan 0.000 0.475 270 T N 0.574 115.084 114.554 -0.074 0.000 2.786 270 T HA 0.219 4.598 4.350 0.049 0.000 0.316 270 T C -0.326 174.335 174.700 -0.066 0.000 1.503 270 T CA -0.579 61.475 62.100 -0.076 0.000 1.019 270 T CB 0.937 69.752 68.868 -0.089 0.000 1.415 270 T HN 0.444 nan 8.240 nan 0.000 0.496 271 E N 0.974 121.139 120.200 -0.057 0.000 2.447 271 E HA 0.165 4.545 4.350 0.049 0.000 0.195 271 E C 0.394 176.963 176.600 -0.053 0.000 1.028 271 E CA 0.318 56.687 56.400 -0.051 0.000 0.876 271 E CB 0.288 29.965 29.700 -0.037 0.000 0.885 271 E HN 0.494 nan 8.360 nan 0.000 0.500 272 K N 1.339 121.707 120.400 -0.053 0.000 2.230 272 K HA 0.147 4.496 4.320 0.049 0.000 0.253 272 K C 0.603 177.169 176.600 -0.056 0.000 1.008 272 K CA 0.290 56.550 56.287 -0.046 0.000 0.910 272 K CB 0.474 32.949 32.500 -0.040 0.000 0.994 272 K HN -0.008 nan 8.250 nan 0.000 0.495 273 T N -1.527 112.997 114.554 -0.050 0.000 2.908 273 T HA 0.301 4.681 4.350 0.049 0.000 0.290 273 T C -0.285 174.385 174.700 -0.050 0.000 1.034 273 T CA -1.083 60.980 62.100 -0.062 0.000 1.010 273 T CB 1.153 69.984 68.868 -0.061 0.000 1.068 273 T HN 0.335 nan 8.240 nan 0.000 0.481 274 L N 1.865 123.050 121.223 -0.064 0.000 2.584 274 L HA 0.190 4.559 4.340 0.049 0.000 0.272 274 L C 1.013 177.865 176.870 -0.030 0.000 1.195 274 L CA 0.910 55.722 54.840 -0.047 0.000 0.920 274 L CB -0.140 41.877 42.059 -0.070 0.000 1.173 274 L HN 0.872 nan 8.230 nan 0.000 0.489 275 E N 3.216 123.407 120.200 -0.014 0.000 2.498 275 E HA 0.043 4.423 4.350 0.049 0.000 0.203 275 E C -0.165 176.432 176.600 -0.005 0.000 1.013 275 E CA 0.153 56.547 56.400 -0.010 0.000 0.927 275 E CB 0.224 29.921 29.700 -0.005 0.000 1.012 275 E HN 0.782 nan 8.360 nan 0.000 0.482 276 N N 0.958 119.656 118.700 -0.003 0.000 2.917 276 N HA -0.130 4.639 4.740 0.049 0.000 0.252 276 N C -1.265 174.248 175.510 0.006 0.000 1.097 276 N CA 0.612 53.662 53.050 0.001 0.000 0.669 276 N CB -1.887 36.599 38.487 -0.002 0.000 0.957 276 N HN 0.283 nan 8.380 nan 0.000 0.566 277 c N -0.889 117.718 118.600 0.012 0.000 3.236 277 c HA 0.906 5.505 4.570 0.049 0.000 0.312 277 c C 0.110 174.212 174.090 0.020 0.000 1.374 277 c CA -1.050 55.286 56.329 0.013 0.000 1.455 277 c CB 1.557 44.074 42.510 0.011 0.000 1.834 277 c HN 0.580 nan 8.230 nan 0.000 0.460 278 E N 0.113 120.323 120.200 0.016 0.000 2.214 278 E HA 0.769 5.149 4.350 0.049 0.000 0.274 278 E C -0.406 176.203 176.600 0.014 0.000 0.977 278 E CA 0.244 56.656 56.400 0.021 0.000 0.827 278 E CB 1.759 31.468 29.700 0.016 0.000 1.130 278 E HN 0.978 nan 8.360 nan 0.000 0.394 279 T N 1.647 116.212 114.554 0.017 0.000 2.821 279 T HA 0.401 4.780 4.350 0.049 0.000 0.306 279 T C -0.334 174.365 174.700 -0.002 0.000 1.313 279 T CA -0.537 61.562 62.100 -0.003 0.000 1.012 279 T CB 0.905 69.760 68.868 -0.021 0.000 1.298 279 T HN 0.460 nan 8.240 nan 0.000 0.502 280 K N 0.234 120.620 120.400 -0.024 0.000 2.373 280 K HA 0.379 4.729 4.320 0.049 0.000 0.200 280 K C -0.274 176.280 176.600 -0.076 0.000 1.054 280 K CA -0.049 56.227 56.287 -0.019 0.000 1.065 280 K CB 0.726 33.217 32.500 -0.015 0.000 0.886 280 K HN 0.435 nan 8.250 nan 0.000 0.546 281 c N 1.557 120.088 118.600 -0.115 0.000 2.599 281 c HA 0.360 4.959 4.570 0.049 0.000 0.354 281 c C -1.633 172.336 174.090 -0.202 0.000 1.092 281 c CA -0.636 55.580 56.329 -0.188 0.000 1.280 281 c CB 0.741 43.136 42.510 -0.192 0.000 1.829 281 c HN 0.303 nan 8.230 nan 0.000 0.454 282 Q N 3.147 122.784 119.800 -0.271 0.000 2.312 282 Q HA 0.784 5.154 4.340 0.049 0.000 0.263 282 Q C 0.017 175.843 176.000 -0.290 0.000 0.995 282 Q CA 0.101 55.739 55.803 -0.274 0.000 0.853 282 Q CB 1.812 30.317 28.738 -0.389 0.000 1.300 282 Q HN 0.892 nan 8.270 nan 0.000 0.448 283 T N 0.171 114.572 114.554 -0.256 0.000 2.930 283 T HA 0.604 4.983 4.350 0.049 0.000 0.290 283 T C -2.142 172.362 174.700 -0.327 0.000 1.052 283 T CA -2.199 59.722 62.100 -0.298 0.000 1.017 283 T CB 1.439 70.144 68.868 -0.272 0.000 1.137 283 T HN 0.458 nan 8.240 nan 0.000 0.511 284 P HA 0.156 nan 4.420 nan 0.000 0.231 284 P C 1.074 178.183 177.300 -0.318 0.000 1.158 284 P CA 0.594 63.469 63.100 -0.375 0.000 0.763 284 P CB -0.036 31.362 31.700 -0.504 0.000 0.805 285 L N -3.236 117.752 121.223 -0.390 0.000 2.515 285 L HA 0.412 4.781 4.340 0.049 0.000 0.223 285 L C 1.165 177.806 176.870 -0.383 0.000 1.079 285 L CA 0.241 54.833 54.840 -0.414 0.000 0.857 285 L CB -0.160 41.517 42.059 -0.637 0.000 1.050 285 L HN 0.042 nan 8.230 nan 0.000 0.476 286 G N -0.471 108.150 108.800 -0.298 0.000 2.356 286 G HA2 0.414 4.403 3.960 0.049 0.000 0.300 286 G HA3 0.414 4.403 3.960 0.049 0.000 0.300 286 G C -1.729 173.128 174.900 -0.071 0.000 1.331 286 G CA -0.284 44.772 45.100 -0.074 0.000 0.905 286 G HN 0.060 nan 8.290 nan 0.000 0.587 287 A N -0.807 122.009 122.820 -0.006 0.000 2.271 287 A HA 0.862 5.211 4.320 0.049 0.000 0.288 287 A C -0.092 177.482 177.584 -0.016 0.000 1.094 287 A CA -0.471 51.542 52.037 -0.040 0.000 0.828 287 A CB 0.560 19.541 19.000 -0.031 0.000 1.091 287 A HN 0.972 nan 8.150 nan 0.000 0.493 288 I N 1.412 121.942 120.570 -0.066 0.000 2.410 288 I HA 0.224 4.423 4.170 0.049 0.000 0.286 288 I C -0.598 175.485 176.117 -0.057 0.000 1.009 288 I CA -0.447 60.815 61.300 -0.064 0.000 1.111 288 I CB 1.772 39.686 38.000 -0.143 0.000 1.262 288 I HN 0.623 nan 8.210 nan 0.000 0.443 289 N N 4.614 123.295 118.700 -0.031 0.000 2.707 289 N HA 0.406 5.176 4.740 0.049 0.000 0.235 289 N C -1.105 174.392 175.510 -0.021 0.000 1.028 289 N CA 0.029 53.063 53.050 -0.027 0.000 0.906 289 N CB 1.083 39.560 38.487 -0.016 0.000 1.131 289 N HN 0.614 nan 8.380 nan 0.000 0.509 290 T N 0.151 114.688 114.554 -0.029 0.000 2.853 290 T HA 0.309 4.688 4.350 0.049 0.000 0.311 290 T C 0.147 174.830 174.700 -0.029 0.000 1.307 290 T CA -0.368 61.719 62.100 -0.021 0.000 1.019 290 T CB 1.374 70.235 68.868 -0.012 0.000 1.264 290 T HN 0.261 nan 8.240 nan 0.000 0.497 291 T N 2.464 117.005 114.554 -0.022 0.000 3.044 291 T HA 0.409 4.789 4.350 0.049 0.000 0.260 291 T C 0.529 175.203 174.700 -0.042 0.000 1.019 291 T CA -0.157 61.924 62.100 -0.032 0.000 0.921 291 T CB -0.350 68.506 68.868 -0.021 0.000 1.053 291 T HN 0.449 nan 8.240 nan 0.000 0.533 292 L N 2.671 123.877 121.223 -0.028 0.000 2.452 292 L HA 0.314 4.683 4.340 0.049 0.000 0.267 292 L C -1.102 175.700 176.870 -0.112 0.000 1.188 292 L CA -1.586 53.236 54.840 -0.029 0.000 0.821 292 L CB 0.378 42.457 42.059 0.034 0.000 1.102 292 L HN 0.005 nan 8.230 nan 0.000 0.470 293 P HA 0.029 nan 4.420 nan 0.000 0.240 293 P C -0.299 176.512 177.300 -0.816 0.000 1.190 293 P CA 0.889 63.634 63.100 -0.590 0.000 0.781 293 P CB 0.295 31.487 31.700 -0.847 0.000 0.931 294 F N -0.110 119.823 119.950 -0.029 0.000 2.603 294 F HA 0.523 5.079 4.527 0.048 0.000 0.317 294 F C 0.664 176.503 175.800 0.065 0.000 1.066 294 F CA -0.848 57.131 58.000 -0.035 0.000 0.941 294 F CB 1.280 40.244 39.000 -0.060 0.000 1.291 294 F HN -0.095 nan 8.300 nan 0.000 0.472 295 H N -1.213 117.960 119.070 0.172 0.000 3.017 295 H HA 0.523 5.108 4.556 0.048 0.000 0.346 295 H C -1.236 174.161 175.328 0.115 0.000 1.286 295 H CA -1.126 55.000 56.048 0.131 0.000 1.120 295 H CB 1.443 31.277 29.762 0.120 0.000 1.860 295 H HN 0.385 nan 8.280 nan 0.000 0.542 296 N N 1.459 120.220 118.700 0.103 0.000 2.377 296 N HA 0.107 4.876 4.740 0.049 0.000 0.259 296 N C -0.312 175.420 175.510 0.370 0.000 1.332 296 N CA -0.236 52.832 53.050 0.030 0.000 0.877 296 N CB -0.278 38.168 38.487 -0.068 0.000 1.299 296 N HN 0.620 nan 8.380 nan 0.000 0.501 297 I N -0.021 120.922 120.570 0.622 0.000 2.163 297 I HA -0.021 4.178 4.170 0.049 0.000 0.240 297 I C 0.650 177.001 176.117 0.389 0.000 1.081 297 I CA 1.257 62.822 61.300 0.442 0.000 1.353 297 I CB -0.207 37.992 38.000 0.331 0.000 1.054 297 I HN 0.366 nan 8.210 nan 0.000 0.407 298 H N -1.598 117.627 119.070 0.258 0.000 3.114 298 H HA 0.129 4.713 4.556 0.048 0.000 0.325 298 H C -2.382 172.691 175.328 -0.425 0.000 1.206 298 H CA -0.988 55.016 56.048 -0.074 0.000 1.316 298 H CB 1.967 31.678 29.762 -0.085 0.000 1.981 298 H HN -0.271 nan 8.280 nan 0.000 0.527 299 P HA 0.028 nan 4.420 nan 0.000 0.217 299 P C 0.525 177.701 177.300 -0.207 0.000 1.151 299 P CA 0.788 63.385 63.100 -0.838 0.000 0.828 299 P CB 0.452 31.764 31.700 -0.647 0.000 0.788 300 L N 0.865 122.157 121.223 0.115 0.000 2.387 300 L HA 0.230 4.599 4.340 0.049 0.000 0.267 300 L C 0.578 177.418 176.870 -0.050 0.000 1.197 300 L CA -0.433 54.439 54.840 0.053 0.000 1.070 300 L CB -0.704 41.417 42.059 0.103 0.000 1.349 300 L HN 0.019 nan 8.230 nan 0.000 0.422 301 T N -0.550 113.945 114.554 -0.098 0.000 2.945 301 T HA 0.778 5.157 4.350 0.049 0.000 0.286 301 T C -0.255 174.294 174.700 -0.252 0.000 1.025 301 T CA -0.708 61.283 62.100 -0.181 0.000 1.039 301 T CB 2.387 71.158 68.868 -0.162 0.000 1.068 301 T HN 0.214 nan 8.240 nan 0.000 0.497 302 I N 1.248 121.608 120.570 -0.350 0.000 2.499 302 I HA 0.665 4.864 4.170 0.049 0.000 0.288 302 I C 0.684 176.461 176.117 -0.566 0.000 1.048 302 I CA -0.447 60.573 61.300 -0.467 0.000 1.062 302 I CB 1.444 39.167 38.000 -0.461 0.000 1.238 302 I HN 1.229 nan 8.210 nan 0.000 0.426 303 G N 5.126 113.384 108.800 -0.903 0.000 2.250 303 G HA2 -0.046 3.943 3.960 0.049 0.000 0.252 303 G HA3 -0.046 3.943 3.960 0.049 0.000 0.252 303 G C -1.271 173.269 174.900 -0.600 0.000 1.325 303 G CA -0.839 43.789 45.100 -0.787 0.000 1.091 303 G HN 0.562 nan 8.290 nan 0.000 0.476 304 E N 0.180 120.227 120.200 -0.254 0.000 2.028 304 E HA 0.512 4.892 4.350 0.049 0.000 0.266 304 E C -0.524 175.983 176.600 -0.154 0.000 0.962 304 E CA -0.365 55.944 56.400 -0.150 0.000 0.784 304 E CB 0.799 30.477 29.700 -0.036 0.000 1.114 304 E HN 0.605 nan 8.360 nan 0.000 0.414 305 c N 3.474 121.970 118.600 -0.173 0.000 2.529 305 c HA 0.529 5.128 4.570 0.049 0.000 0.329 305 c C -2.068 171.956 174.090 -0.109 0.000 1.194 305 c CA -1.907 54.330 56.329 -0.153 0.000 1.779 305 c CB 0.995 43.405 42.510 -0.166 0.000 2.322 305 c HN 0.559 nan 8.230 nan 0.000 0.500 306 P HA 0.114 nan 4.420 nan 0.000 0.270 306 P C -0.614 176.692 177.300 0.010 0.000 1.223 306 P CA -0.120 62.950 63.100 -0.049 0.000 0.785 306 P CB 0.402 32.136 31.700 0.058 0.000 0.923 307 K N 1.400 121.667 120.400 -0.222 0.000 2.401 307 K HA 0.058 4.408 4.320 0.049 0.000 0.278 307 K C -0.271 176.312 176.600 -0.027 0.000 1.018 307 K CA 0.081 56.221 56.287 -0.246 0.000 0.981 307 K CB -0.226 31.886 32.500 -0.647 0.000 0.933 307 K HN 0.475 nan 8.250 nan 0.000 0.477 308 Y N 3.272 123.460 120.300 -0.186 0.000 2.336 308 Y HA 0.252 4.832 4.550 0.049 0.000 0.335 308 Y C -0.156 175.673 175.900 -0.120 0.000 1.046 308 Y CA -0.633 57.249 58.100 -0.364 0.000 1.198 308 Y CB 0.552 38.848 38.460 -0.273 0.000 1.182 308 Y HN 0.294 nan 8.280 nan 0.000 0.502 309 V N 3.481 122.966 119.914 -0.715 0.000 3.001 309 V HA 0.512 4.661 4.120 0.049 0.000 0.314 309 V C 0.293 175.988 176.094 -0.665 0.000 1.099 309 V CA -1.238 60.762 62.300 -0.501 0.000 0.989 309 V CB 2.238 33.901 31.823 -0.266 0.000 1.040 309 V HN 0.762 nan 8.190 nan 0.000 0.434 310 K N 0.851 121.028 120.400 -0.370 0.000 2.525 310 K HA 0.140 4.489 4.320 0.049 0.000 0.192 310 K C 0.948 177.437 176.600 -0.185 0.000 1.029 310 K CA 0.484 56.617 56.287 -0.256 0.000 1.029 310 K CB 0.198 32.628 32.500 -0.116 0.000 0.814 310 K HN 0.754 nan 8.250 nan 0.000 0.503 311 S N 0.621 116.199 115.700 -0.203 0.000 2.601 311 S HA 0.040 4.539 4.470 0.049 0.000 0.271 311 S C 0.516 175.055 174.600 -0.103 0.000 1.305 311 S CA -0.607 57.507 58.200 -0.142 0.000 1.022 311 S CB 1.005 64.104 63.200 -0.167 0.000 0.940 311 S HN 0.074 nan 8.310 nan 0.000 0.525 312 D N 1.421 121.780 120.400 -0.067 0.000 2.346 312 D HA 0.171 4.841 4.640 0.049 0.000 0.206 312 D C 0.533 176.815 176.300 -0.029 0.000 1.001 312 D CA 0.541 54.518 54.000 -0.037 0.000 0.871 312 D CB 0.206 40.990 40.800 -0.026 0.000 0.943 312 D HN 0.547 nan 8.370 nan 0.000 0.518 313 R N 0.177 120.650 120.500 -0.044 0.000 2.647 313 R HA 0.274 4.644 4.340 0.049 0.000 0.260 313 R C -2.056 174.214 176.300 -0.051 0.000 1.154 313 R CA -0.378 55.703 56.100 -0.032 0.000 1.029 313 R CB 0.440 30.726 30.300 -0.023 0.000 1.262 313 R HN -0.134 nan 8.270 nan 0.000 0.437 314 L N 5.297 126.499 121.223 -0.036 0.000 2.454 314 L HA 0.438 4.807 4.340 0.049 0.000 0.258 314 L C -0.947 175.923 176.870 0.000 0.000 1.025 314 L CA -0.915 53.898 54.840 -0.045 0.000 0.901 314 L CB 1.940 43.952 42.059 -0.079 0.000 1.210 314 L HN 0.258 nan 8.230 nan 0.000 0.457 315 V N 3.492 123.405 119.914 -0.002 0.000 2.347 315 V HA 0.335 4.484 4.120 0.049 0.000 0.280 315 V C -0.005 176.101 176.094 0.021 0.000 1.021 315 V CA -0.510 61.800 62.300 0.017 0.000 0.847 315 V CB 2.117 33.947 31.823 0.013 0.000 0.990 315 V HN 0.365 nan 8.190 nan 0.000 0.444 316 L N 4.859 126.105 121.223 0.039 0.000 2.305 316 L HA 0.673 5.042 4.340 0.049 0.000 0.281 316 L C 0.685 177.587 176.870 0.053 0.000 1.085 316 L CA 0.127 54.994 54.840 0.044 0.000 0.813 316 L CB 1.196 43.290 42.059 0.058 0.000 1.157 316 L HN 0.766 nan 8.230 nan 0.000 0.436 317 A N 2.728 125.577 122.820 0.048 0.000 2.409 317 A HA 0.506 4.855 4.320 0.049 0.000 0.262 317 A C 0.883 178.522 177.584 0.091 0.000 1.113 317 A CA 0.358 52.431 52.037 0.060 0.000 0.790 317 A CB 0.120 19.146 19.000 0.044 0.000 1.046 317 A HN 0.923 nan 8.150 nan 0.000 0.496 318 T N 0.558 115.186 114.554 0.123 0.000 3.098 318 T HA 0.349 4.729 4.350 0.049 0.000 0.246 318 T C 1.163 175.952 174.700 0.147 0.000 0.983 318 T CA 0.670 62.874 62.100 0.172 0.000 1.094 318 T CB -0.675 68.319 68.868 0.210 0.000 1.035 318 T HN 0.983 nan 8.240 nan 0.000 0.456 319 G N 2.353 111.204 108.800 0.085 0.000 2.570 319 G HA2 0.575 4.564 3.960 0.049 0.000 0.276 319 G HA3 0.575 4.564 3.960 0.049 0.000 0.276 319 G C -0.059 174.512 174.900 -0.549 0.000 1.346 319 G CA -0.699 44.269 45.100 -0.219 0.000 1.034 319 G HN 0.776 nan 8.290 nan 0.000 0.512 320 L N -2.377 118.339 121.223 -0.846 0.000 2.400 320 L HA 0.666 5.035 4.340 0.049 0.000 0.264 320 L C 0.876 177.573 176.870 -0.287 0.000 1.061 320 L CA -1.306 53.117 54.840 -0.696 0.000 0.799 320 L CB 0.871 42.440 42.059 -0.816 0.000 1.240 320 L HN 0.452 nan 8.230 nan 0.000 0.461 321 R N 1.588 121.967 120.500 -0.202 0.000 2.504 321 R HA -0.065 4.305 4.340 0.049 0.000 0.291 321 R C -0.406 175.834 176.300 -0.099 0.000 0.974 321 R CA 0.073 56.097 56.100 -0.127 0.000 1.077 321 R CB 0.039 30.270 30.300 -0.116 0.000 0.926 321 R HN 0.762 nan 8.270 nan 0.000 0.407 322 N N 3.455 122.108 118.700 -0.078 0.000 2.401 322 N HA 0.089 4.859 4.740 0.049 0.000 0.255 322 N C -1.163 174.325 175.510 -0.038 0.000 1.110 322 N CA -0.208 52.802 53.050 -0.067 0.000 0.949 322 N CB 1.065 39.500 38.487 -0.086 0.000 1.110 322 N HN 0.336 nan 8.380 nan 0.000 0.490 323 V N 5.862 125.774 119.914 -0.003 0.000 2.454 323 V HA 0.319 4.469 4.120 0.049 0.000 0.255 323 V C -1.990 174.086 176.094 -0.029 0.000 1.009 323 V CA -1.298 61.007 62.300 0.008 0.000 1.149 323 V CB 0.332 32.205 31.823 0.083 0.000 1.418 323 V HN 0.625 nan 8.190 nan 0.000 0.567 331 L N -0.733 120.466 121.223 -0.039 0.000 2.201 331 L HA 0.088 4.457 4.340 0.049 0.000 0.212 331 L C 2.029 178.651 176.870 -0.413 0.000 1.105 331 L CA 1.293 55.981 54.840 -0.254 0.000 0.775 331 L CB -0.219 41.600 42.059 -0.399 0.000 0.913 331 L HN 0.475 nan 8.230 nan 0.000 0.440 332 F N -1.082 118.845 119.950 -0.038 0.000 2.721 332 F HA 0.278 4.834 4.527 0.049 0.000 0.301 332 F C 1.730 177.525 175.800 -0.008 0.000 1.096 332 F CA 0.485 58.470 58.000 -0.025 0.000 1.308 332 F CB 0.307 39.282 39.000 -0.042 0.000 1.086 332 F HN 0.086 nan 8.300 nan 0.000 0.587 333 G N 0.416 109.266 108.800 0.084 0.000 2.148 333 G HA2 -0.283 3.706 3.960 0.049 0.000 0.254 333 G HA3 -0.283 3.706 3.960 0.049 0.000 0.254 333 G C 0.962 175.862 174.900 -0.001 0.000 0.981 333 G CA 0.428 45.566 45.100 0.064 0.000 0.670 333 G HN 0.555 nan 8.290 nan 0.000 0.528 334 A N -0.365 122.357 122.820 -0.164 0.000 1.919 334 A HA 0.666 5.016 4.320 0.049 0.000 0.211 334 A C 1.202 178.494 177.584 -0.486 0.000 1.310 334 A CA 0.690 52.398 52.037 -0.549 0.000 0.651 334 A CB 0.043 18.746 19.000 -0.495 0.000 0.996 334 A HN 0.727 nan 8.150 nan 0.000 0.479 335 I N 0.670 120.960 120.570 -0.467 0.000 2.662 335 I HA 0.166 4.365 4.170 0.049 0.000 0.285 335 I C 1.372 177.314 176.117 -0.292 0.000 1.161 335 I CA 0.686 61.621 61.300 -0.607 0.000 1.415 335 I CB 0.536 38.114 38.000 -0.703 0.000 1.385 335 I HN 0.630 nan 8.210 nan 0.000 0.552 336 A N 4.431 127.161 122.820 -0.151 0.000 2.790 336 A HA -0.202 4.148 4.320 0.049 0.000 0.277 336 A C 1.076 178.610 177.584 -0.083 0.000 1.435 336 A CA 1.225 53.221 52.037 -0.069 0.000 0.877 336 A CB -2.130 16.830 19.000 -0.065 0.000 1.007 336 A HN 0.987 nan 8.150 nan 0.000 0.613 337 G N -1.059 107.659 108.800 -0.137 0.000 3.374 337 G HA2 0.463 4.453 3.960 0.049 0.000 0.200 337 G HA3 0.463 4.453 3.960 0.049 0.000 0.200 337 G C 0.752 175.610 174.900 -0.070 0.000 1.801 337 G CA 0.231 45.275 45.100 -0.095 0.000 0.842 337 G HN 1.106 nan 8.290 nan 0.000 0.688 338 F N 0.185 120.078 119.950 -0.094 0.000 2.502 338 F HA 0.430 4.986 4.527 0.049 0.000 0.298 338 F C 0.774 176.514 175.800 -0.100 0.000 1.111 338 F CA -0.196 57.738 58.000 -0.109 0.000 1.445 338 F CB -0.214 38.689 39.000 -0.160 0.000 1.081 338 F HN -0.133 nan 8.300 nan 0.000 0.558 339 I N 2.030 122.255 120.570 -0.574 0.000 2.313 339 I HA 0.136 4.335 4.170 0.049 0.000 0.286 339 I C 0.774 176.824 176.117 -0.111 0.000 1.091 339 I CA -0.219 60.895 61.300 -0.311 0.000 1.216 339 I CB 0.859 38.638 38.000 -0.369 0.000 1.434 339 I HN 0.175 nan 8.210 nan 0.000 0.487 340 E N 3.963 124.125 120.200 -0.063 0.000 2.160 340 E HA -0.073 4.307 4.350 0.049 0.000 0.195 340 E C 1.047 177.643 176.600 -0.005 0.000 0.991 340 E CA 0.613 56.998 56.400 -0.025 0.000 0.810 340 E CB 0.220 29.912 29.700 -0.013 0.000 0.742 340 E HN 0.806 nan 8.360 nan 0.000 0.466 341 G N -0.672 108.088 108.800 -0.067 0.000 2.684 341 G HA2 0.497 4.486 3.960 0.049 0.000 0.290 341 G HA3 0.497 4.486 3.960 0.049 0.000 0.290 341 G C -0.579 174.018 174.900 -0.506 0.000 1.425 341 G CA -0.394 44.634 45.100 -0.121 0.000 0.822 341 G HN 0.145 nan 8.290 nan 0.000 0.482 342 G N -1.522 107.022 108.800 -0.427 0.000 2.588 342 G HA2 0.479 4.468 3.960 0.049 0.000 0.281 342 G HA3 0.479 4.468 3.960 0.049 0.000 0.281 342 G C -1.134 173.595 174.900 -0.284 0.000 1.236 342 G CA -0.480 44.225 45.100 -0.658 0.000 0.969 342 G HN 0.394 nan 8.290 nan 0.000 0.504 343 W N 0.776 121.889 121.300 -0.312 0.000 2.391 343 W HA 0.380 5.069 4.660 0.049 0.000 0.312 343 W C 1.020 177.387 176.519 -0.253 0.000 1.003 343 W CA -1.105 56.114 57.345 -0.209 0.000 1.375 343 W CB 0.982 30.366 29.460 -0.126 0.000 1.253 343 W HN 0.545 nan 8.180 nan 0.000 0.416 344 Q N 1.316 121.109 119.800 -0.012 0.000 2.152 344 Q HA -0.148 4.221 4.340 0.049 0.000 0.206 344 Q C 2.015 177.944 176.000 -0.118 0.000 0.985 344 Q CA 1.958 57.709 55.803 -0.087 0.000 0.863 344 Q CB -0.394 28.309 28.738 -0.059 0.000 0.904 344 Q HN 0.732 nan 8.270 nan 0.000 0.422 345 G N 0.390 109.034 108.800 -0.260 0.000 2.443 345 G HA2 -0.133 3.856 3.960 0.049 0.000 0.219 345 G HA3 -0.133 3.856 3.960 0.049 0.000 0.219 345 G C 0.841 175.405 174.900 -0.560 0.000 1.131 345 G CA -0.104 44.705 45.100 -0.486 0.000 0.775 345 G HN 0.244 nan 8.290 nan 0.000 0.547 346 M N 2.334 121.642 119.600 -0.486 0.000 2.135 346 M HA 0.281 4.791 4.480 0.049 0.000 0.345 346 M C 1.010 177.375 176.300 0.108 0.000 1.340 346 M CA -0.404 54.809 55.300 -0.145 0.000 1.162 346 M CB 1.217 33.899 32.600 0.136 0.000 1.570 346 M HN 0.005 nan 8.290 nan 0.000 0.454 347 V N 0.595 120.535 119.914 0.043 0.000 3.565 347 V HA 0.141 4.290 4.120 0.049 0.000 0.260 347 V C 0.732 176.792 176.094 -0.057 0.000 1.231 347 V CA 0.484 62.805 62.300 0.035 0.000 1.100 347 V CB -0.227 31.614 31.823 0.029 0.000 0.807 347 V HN 0.651 nan 8.190 nan 0.000 0.454 348 D N 1.472 121.854 120.400 -0.029 0.000 2.339 348 D HA 0.445 5.115 4.640 0.049 0.000 0.217 348 D C 0.879 177.106 176.300 -0.121 0.000 1.050 348 D CA 1.231 55.194 54.000 -0.061 0.000 0.856 348 D CB 0.936 41.735 40.800 -0.002 0.000 0.922 348 D HN 0.658 nan 8.370 nan 0.000 0.518 349 G N -1.342 107.367 108.800 -0.152 0.000 2.506 349 G HA2 0.138 4.127 3.960 0.049 0.000 0.292 349 G HA3 0.138 4.127 3.960 0.049 0.000 0.292 349 G C -0.577 174.214 174.900 -0.182 0.000 1.425 349 G CA -0.729 44.236 45.100 -0.224 0.000 0.788 349 G HN -0.103 nan 8.290 nan 0.000 0.490 350 W N -0.432 120.628 121.300 -0.400 0.000 2.494 350 W HA 0.275 4.964 4.660 0.049 0.000 0.286 350 W C 0.091 176.331 176.519 -0.465 0.000 1.218 350 W CA 0.490 57.492 57.345 -0.572 0.000 1.313 350 W CB -0.345 28.486 29.460 -1.048 0.000 1.105 350 W HN 0.367 nan 8.180 nan 0.000 0.561 351 Y N -0.796 119.658 120.300 0.258 0.000 2.536 351 Y HA 0.752 5.332 4.550 0.049 0.000 0.347 351 Y C 0.760 176.695 175.900 0.059 0.000 1.000 351 Y CA -1.306 56.866 58.100 0.120 0.000 1.051 351 Y CB 1.213 39.709 38.460 0.060 0.000 1.259 351 Y HN -0.106 nan 8.280 nan 0.000 0.468 352 G N -0.053 108.821 108.800 0.123 0.000 2.348 352 G HA2 0.452 4.442 3.960 0.049 0.000 0.296 352 G HA3 0.452 4.442 3.960 0.049 0.000 0.296 352 G C -2.472 172.465 174.900 0.062 0.000 1.258 352 G CA -0.988 44.125 45.100 0.023 0.000 0.868 352 G HN 0.422 nan 8.290 nan 0.000 0.488 353 Y N -0.336 120.320 120.300 0.594 0.000 2.512 353 Y HA 0.705 5.285 4.550 0.049 0.000 0.348 353 Y C -0.122 176.060 175.900 0.471 0.000 0.990 353 Y CA -1.017 57.430 58.100 0.578 0.000 1.033 353 Y CB 2.391 41.060 38.460 0.348 0.000 1.259 353 Y HN 0.637 nan 8.280 nan 0.000 0.461 354 H N 3.706 122.984 119.070 0.347 0.000 2.505 354 H HA 0.275 4.860 4.556 0.049 0.000 0.338 354 H C -1.187 174.159 175.328 0.030 0.000 1.057 354 H CA -0.577 55.362 56.048 -0.182 0.000 1.202 354 H CB 1.083 30.333 29.762 -0.853 0.000 1.466 354 H HN 0.984 nan 8.280 nan 0.000 0.499 355 H N 2.068 120.823 119.070 -0.525 0.000 2.670 355 H HA 0.506 5.091 4.556 0.049 0.000 0.361 355 H C -1.324 173.787 175.328 -0.362 0.000 1.169 355 H CA -0.831 55.066 56.048 -0.252 0.000 1.198 355 H CB 2.060 31.739 29.762 -0.138 0.000 1.700 355 H HN 0.386 nan 8.280 nan 0.000 0.542 356 S N 1.850 117.473 115.700 -0.127 0.000 2.736 356 S HA 0.343 4.842 4.470 0.049 0.000 0.285 356 S C -1.107 173.494 174.600 0.003 0.000 1.163 356 S CA -0.679 57.435 58.200 -0.143 0.000 1.025 356 S CB 0.634 63.804 63.200 -0.051 0.000 1.030 356 S HN 0.724 nan 8.310 nan 0.000 0.486 357 N N 1.411 120.107 118.700 -0.006 0.000 2.966 357 N HA 0.455 5.224 4.740 0.049 0.000 0.314 357 N C 0.074 175.583 175.510 -0.002 0.000 1.397 357 N CA -0.640 52.423 53.050 0.021 0.000 0.776 357 N CB 0.937 39.462 38.487 0.063 0.000 1.576 357 N HN 0.465 nan 8.380 nan 0.000 0.592 358 D N 0.272 120.671 120.400 -0.001 0.000 2.277 358 D HA -0.026 4.643 4.640 0.049 0.000 0.208 358 D C 0.920 177.219 176.300 -0.001 0.000 0.962 358 D CA 1.083 55.082 54.000 -0.002 0.000 0.865 358 D CB 0.330 41.130 40.800 0.001 0.000 0.939 358 D HN 0.443 nan 8.370 nan 0.000 0.510 359 Q N -0.353 119.450 119.800 0.006 0.000 2.331 359 Q HA 0.270 4.640 4.340 0.049 0.000 0.203 359 Q C 1.013 177.019 176.000 0.010 0.000 0.944 359 Q CA 0.495 56.305 55.803 0.012 0.000 0.892 359 Q CB 0.930 29.680 28.738 0.020 0.000 0.983 359 Q HN 0.196 nan 8.270 nan 0.000 0.482 360 G N -0.699 108.095 108.800 -0.009 0.000 2.302 360 G HA2 0.096 4.086 3.960 0.049 0.000 0.264 360 G HA3 0.096 4.086 3.960 0.049 0.000 0.264 360 G C -1.316 173.453 174.900 -0.217 0.000 1.335 360 G CA -0.487 44.574 45.100 -0.065 0.000 0.982 360 G HN 0.052 nan 8.290 nan 0.000 0.473 361 S N -1.585 113.928 115.700 -0.311 0.000 2.570 361 S HA 0.823 5.322 4.470 0.049 0.000 0.270 361 S C 0.422 174.767 174.600 -0.426 0.000 1.149 361 S CA 0.292 58.102 58.200 -0.651 0.000 0.837 361 S CB 1.796 64.742 63.200 -0.424 0.000 1.124 361 S HN 2.312 nan 8.310 nan 0.000 0.465 362 G N -0.282 108.213 108.800 -0.507 0.000 4.195 362 G HA2 0.161 4.150 3.960 0.049 0.000 0.150 362 G HA3 0.161 4.150 3.960 0.049 0.000 0.150 362 G C -0.978 173.533 174.900 -0.648 0.000 1.058 362 G CA -0.223 44.182 45.100 -1.158 0.000 0.859 362 G HN 0.498 nan 8.290 nan 0.000 0.547 363 Y N 1.441 121.713 120.300 -0.048 0.000 2.310 363 Y HA 0.698 5.277 4.550 0.049 0.000 0.326 363 Y C 0.412 176.413 175.900 0.169 0.000 1.151 363 Y CA -0.333 57.818 58.100 0.084 0.000 1.195 363 Y CB 2.067 40.572 38.460 0.075 0.000 1.210 363 Y HN 0.308 nan 8.280 nan 0.000 0.483 364 A N 1.862 124.949 122.820 0.446 0.000 2.485 364 A HA 0.725 5.074 4.320 0.049 0.000 0.285 364 A C -0.856 176.982 177.584 0.423 0.000 1.045 364 A CA -0.518 51.739 52.037 0.368 0.000 0.792 364 A CB 0.114 19.293 19.000 0.299 0.000 1.307 364 A HN 0.902 nan 8.150 nan 0.000 0.406 365 A N 1.641 124.637 122.820 0.293 0.000 2.445 365 A HA 0.492 4.841 4.320 0.049 0.000 0.242 365 A C 0.023 177.760 177.584 0.255 0.000 1.075 365 A CA 0.246 52.425 52.037 0.235 0.000 0.777 365 A CB 0.074 19.146 19.000 0.120 0.000 1.013 365 A HN 0.808 nan 8.150 nan 0.000 0.493 366 D N 0.511 121.039 120.400 0.212 0.000 2.456 366 D HA 0.255 4.925 4.640 0.049 0.000 0.219 366 D C 0.950 177.345 176.300 0.159 0.000 1.126 366 D CA -0.058 54.085 54.000 0.237 0.000 0.890 366 D CB 0.661 41.571 40.800 0.184 0.000 1.025 366 D HN 0.532 nan 8.370 nan 0.000 0.511 367 K N 2.731 123.206 120.400 0.125 0.000 2.283 367 K HA -0.145 4.204 4.320 0.049 0.000 0.202 367 K C 1.509 178.151 176.600 0.070 0.000 1.048 367 K CA 0.898 57.222 56.287 0.062 0.000 0.948 367 K CB 0.258 32.783 32.500 0.041 0.000 0.742 367 K HN 0.539 nan 8.250 nan 0.000 0.458 368 E N 0.131 120.394 120.200 0.105 0.000 2.006 368 E HA -0.172 4.207 4.350 0.049 0.000 0.192 368 E C 1.731 178.405 176.600 0.124 0.000 0.993 368 E CA 1.754 58.214 56.400 0.101 0.000 0.808 368 E CB -0.092 29.671 29.700 0.105 0.000 0.764 368 E HN 0.362 nan 8.360 nan 0.000 0.449 369 S N -0.494 115.305 115.700 0.166 0.000 2.423 369 S HA -0.098 4.401 4.470 0.049 0.000 0.231 369 S C 2.033 176.854 174.600 0.369 0.000 1.014 369 S CA 1.389 59.720 58.200 0.218 0.000 0.965 369 S CB -0.456 62.849 63.200 0.175 0.000 0.785 369 S HN 0.227 nan 8.310 nan 0.000 0.495 370 T N 1.819 116.536 114.554 0.271 0.000 2.737 370 T HA -0.062 4.317 4.350 0.049 0.000 0.265 370 T C 1.937 176.649 174.700 0.020 0.000 1.038 370 T CA 1.642 63.798 62.100 0.093 0.000 1.144 370 T CB -0.433 68.362 68.868 -0.120 0.000 0.866 370 T HN 0.432 nan 8.240 nan 0.000 0.434 371 Q N 1.259 121.069 119.800 0.017 0.000 2.050 371 Q HA -0.063 4.306 4.340 0.049 0.000 0.202 371 Q C 2.191 178.237 176.000 0.076 0.000 0.980 371 Q CA 1.640 57.441 55.803 -0.003 0.000 0.840 371 Q CB -0.268 28.472 28.738 0.003 0.000 0.898 371 Q HN 0.185 nan 8.270 nan 0.000 0.424 372 K N 0.008 120.486 120.400 0.129 0.000 2.020 372 K HA -0.097 4.252 4.320 0.049 0.000 0.212 372 K C 1.825 178.595 176.600 0.282 0.000 1.050 372 K CA 1.718 58.108 56.287 0.172 0.000 0.929 372 K CB -0.909 31.686 32.500 0.158 0.000 0.714 372 K HN 0.273 nan 8.250 nan 0.000 0.443 373 A N -0.301 122.748 122.820 0.381 0.000 1.892 373 A HA -0.130 4.220 4.320 0.049 0.000 0.218 373 A C 2.689 180.647 177.584 0.624 0.000 1.188 373 A CA 2.546 54.955 52.037 0.620 0.000 0.631 373 A CB -1.519 17.972 19.000 0.818 0.000 0.822 373 A HN 0.380 nan 8.150 nan 0.000 0.447 374 F N 0.153 120.315 119.950 0.354 0.000 2.134 374 F HA -0.177 4.380 4.527 0.049 0.000 0.299 374 F C 2.145 178.035 175.800 0.149 0.000 1.097 374 F CA 2.084 60.177 58.000 0.155 0.000 1.264 374 F CB -1.219 37.643 39.000 -0.229 0.000 1.001 374 F HN 0.378 nan 8.300 nan 0.000 0.479 375 D N 0.190 120.659 120.400 0.116 0.000 2.117 375 D HA -0.065 4.605 4.640 0.049 0.000 0.197 375 D C 2.538 178.888 176.300 0.085 0.000 0.987 375 D CA 1.589 55.638 54.000 0.081 0.000 0.829 375 D CB -1.222 39.618 40.800 0.068 0.000 0.961 375 D HN 0.424 nan 8.370 nan 0.000 0.460 376 G N 1.068 109.945 108.800 0.128 0.000 2.480 376 G HA2 -0.243 3.747 3.960 0.049 0.000 0.216 376 G HA3 -0.243 3.747 3.960 0.049 0.000 0.216 376 G C 1.808 176.687 174.900 -0.034 0.000 1.200 376 G CA 0.532 45.638 45.100 0.010 0.000 0.782 376 G HN 0.273 nan 8.290 nan 0.000 0.554 377 I N 0.793 121.417 120.570 0.090 0.000 2.361 377 I HA -0.142 4.058 4.170 0.049 0.000 0.251 377 I C 2.956 179.121 176.117 0.080 0.000 1.133 377 I CA 1.304 62.658 61.300 0.089 0.000 1.413 377 I CB -0.291 37.861 38.000 0.254 0.000 1.073 377 I HN 0.100 nan 8.210 nan 0.000 0.424 378 T N 0.469 115.077 114.554 0.089 0.000 2.746 378 T HA -0.146 4.233 4.350 0.049 0.000 0.267 378 T C 1.788 176.503 174.700 0.025 0.000 1.039 378 T CA 1.311 63.443 62.100 0.055 0.000 1.142 378 T CB -0.266 68.627 68.868 0.043 0.000 0.866 378 T HN 0.317 nan 8.240 nan 0.000 0.444 379 N N 0.902 119.608 118.700 0.010 0.000 2.166 379 N HA -0.070 4.699 4.740 0.049 0.000 0.186 379 N C 1.886 177.387 175.510 -0.016 0.000 1.019 379 N CA 0.958 54.003 53.050 -0.007 0.000 0.856 379 N CB -0.194 38.281 38.487 -0.020 0.000 0.993 379 N HN 0.473 nan 8.380 nan 0.000 0.426 380 K N 1.146 121.527 120.400 -0.032 0.000 2.002 380 K HA -0.071 4.279 4.320 0.049 0.000 0.209 380 K C 1.925 178.526 176.600 0.001 0.000 1.048 380 K CA 1.032 57.298 56.287 -0.034 0.000 0.930 380 K CB -0.092 32.369 32.500 -0.065 0.000 0.714 380 K HN -0.147 nan 8.250 nan 0.000 0.438 381 V N 2.705 122.629 119.914 0.018 0.000 2.255 381 V HA -0.298 3.851 4.120 0.049 0.000 0.247 381 V C 1.844 177.953 176.094 0.024 0.000 1.051 381 V CA 2.362 64.682 62.300 0.033 0.000 1.018 381 V CB -0.922 30.929 31.823 0.046 0.000 0.641 381 V HN 0.656 nan 8.190 nan 0.000 0.445 382 N N -0.617 118.093 118.700 0.016 0.000 2.467 382 N HA -0.053 4.716 4.740 0.049 0.000 0.184 382 N C 1.512 177.024 175.510 0.004 0.000 1.106 382 N CA 1.074 54.129 53.050 0.008 0.000 0.892 382 N CB -0.278 38.212 38.487 0.005 0.000 0.969 382 N HN 0.317 nan 8.380 nan 0.000 0.454 383 S N 0.049 115.753 115.700 0.006 0.000 2.355 383 S HA -0.039 4.460 4.470 0.049 0.000 0.222 383 S C 1.904 176.515 174.600 0.019 0.000 1.031 383 S CA 0.921 59.126 58.200 0.009 0.000 0.993 383 S CB -0.370 62.832 63.200 0.004 0.000 0.859 383 S HN 0.198 nan 8.310 nan 0.000 0.453 384 V N 2.159 122.091 119.914 0.029 0.000 2.261 384 V HA -0.166 3.984 4.120 0.049 0.000 0.246 384 V C 2.090 178.195 176.094 0.019 0.000 1.047 384 V CA 1.636 63.967 62.300 0.052 0.000 1.015 384 V CB -0.584 31.285 31.823 0.077 0.000 0.642 384 V HN 0.443 nan 8.190 nan 0.000 0.446 385 I N -0.382 120.187 120.570 -0.001 0.000 2.286 385 I HA -0.183 4.016 4.170 0.049 0.000 0.245 385 I C 2.384 178.463 176.117 -0.064 0.000 1.104 385 I CA 1.562 62.835 61.300 -0.045 0.000 1.397 385 I CB -0.293 37.692 38.000 -0.025 0.000 1.072 385 I HN 0.385 nan 8.210 nan 0.000 0.417 386 E N 0.326 120.506 120.200 -0.033 0.000 2.385 386 E HA -0.059 4.320 4.350 0.049 0.000 0.194 386 E C 1.544 178.128 176.600 -0.027 0.000 1.013 386 E CA 0.154 56.534 56.400 -0.032 0.000 0.866 386 E CB 0.261 29.950 29.700 -0.017 0.000 0.832 386 E HN 0.211 nan 8.360 nan 0.000 0.500 387 K N 0.356 120.747 120.400 -0.014 0.000 2.525 387 K HA 0.052 4.401 4.320 0.049 0.000 0.192 387 K C 0.591 177.190 176.600 -0.001 0.000 1.029 387 K CA 0.150 56.441 56.287 0.006 0.000 1.029 387 K CB -0.120 32.399 32.500 0.032 0.000 0.814 387 K HN 0.122 nan 8.250 nan 0.000 0.503 388 M N 1.534 121.101 119.600 -0.055 0.000 2.162 388 M HA 0.086 4.596 4.480 0.049 0.000 0.356 388 M C -0.172 176.066 176.300 -0.103 0.000 1.303 388 M CA 0.012 55.244 55.300 -0.113 0.000 1.116 388 M CB 0.407 32.852 32.600 -0.259 0.000 1.632 388 M HN -0.018 nan 8.290 nan 0.000 0.469 389 N N 2.185 120.835 118.700 -0.083 0.000 2.530 389 N HA 0.337 5.106 4.740 0.049 0.000 0.277 389 N C -0.971 174.475 175.510 -0.108 0.000 1.168 389 N CA 0.035 53.046 53.050 -0.064 0.000 0.979 389 N CB 0.783 39.260 38.487 -0.018 0.000 1.141 389 N HN 0.675 nan 8.380 nan 0.000 0.459 390 T N 1.607 116.114 114.554 -0.077 0.000 3.816 390 T HA 0.050 4.429 4.350 0.049 0.000 0.232 390 T C -0.466 174.207 174.700 -0.046 0.000 1.125 390 T CA -0.613 61.435 62.100 -0.088 0.000 1.609 390 T CB 0.201 69.013 68.868 -0.094 0.000 0.805 390 T HN 0.550 nan 8.240 nan 0.000 0.647 391 Q N 0.640 120.423 119.800 -0.028 0.000 2.306 391 Q HA 0.548 4.917 4.340 0.049 0.000 0.241 391 Q C -0.185 175.839 176.000 0.041 0.000 0.948 391 Q CA -0.814 55.004 55.803 0.025 0.000 0.886 391 Q CB 0.991 29.750 28.738 0.035 0.000 1.227 391 Q HN 0.385 nan 8.270 nan 0.000 0.457 392 F N 1.458 121.384 119.950 -0.041 0.000 2.629 392 F HA -0.040 4.515 4.527 0.047 0.000 0.377 392 F C -0.227 175.549 175.800 -0.040 0.000 1.101 392 F CA 1.122 59.096 58.000 -0.044 0.000 1.301 392 F CB 0.494 39.473 39.000 -0.036 0.000 1.062 392 F HN 0.614 nan 8.300 nan 0.000 0.583 393 E N 3.609 123.488 120.200 -0.534 0.000 2.372 393 E HA 0.604 4.983 4.350 0.049 0.000 0.279 393 E C -1.578 174.769 176.600 -0.422 0.000 0.946 393 E CA -1.193 55.038 56.400 -0.281 0.000 0.769 393 E CB 1.860 31.460 29.700 -0.167 0.000 1.230 393 E HN 0.611 nan 8.360 nan 0.000 0.442 394 A N 2.201 124.927 122.820 -0.156 0.000 2.310 394 A HA 0.439 4.788 4.320 0.049 0.000 0.304 394 A C 0.488 178.040 177.584 -0.053 0.000 1.231 394 A CA -0.532 51.433 52.037 -0.120 0.000 0.799 394 A CB 0.638 19.636 19.000 -0.003 0.000 1.162 394 A HN 0.393 nan 8.150 nan 0.000 0.486 395 V N 2.847 122.718 119.914 -0.070 0.000 2.346 395 V HA -0.005 4.144 4.120 0.049 0.000 0.244 395 V C 1.855 177.954 176.094 0.009 0.000 1.037 395 V CA 1.720 64.007 62.300 -0.022 0.000 1.029 395 V CB -0.973 30.830 31.823 -0.033 0.000 0.663 395 V HN 0.911 nan 8.190 nan 0.000 0.454 396 G N 0.658 109.453 108.800 -0.009 0.000 2.398 396 G HA2 0.359 4.348 3.960 0.049 0.000 0.246 396 G HA3 0.359 4.348 3.960 0.049 0.000 0.246 396 G C -0.393 174.502 174.900 -0.008 0.000 1.289 396 G CA 0.008 45.112 45.100 0.006 0.000 0.869 396 G HN 0.432 nan 8.290 nan 0.000 0.543 397 K N 0.942 121.335 120.400 -0.011 0.000 2.433 397 K HA 0.452 4.801 4.320 0.049 0.000 0.252 397 K C -0.783 175.652 176.600 -0.274 0.000 1.015 397 K CA -0.872 55.326 56.287 -0.148 0.000 0.860 397 K CB 2.247 34.642 32.500 -0.176 0.000 1.359 397 K HN 0.364 nan 8.250 nan 0.000 0.452 398 E N 1.397 121.290 120.200 -0.512 0.000 2.171 398 E HA 0.411 4.790 4.350 0.049 0.000 0.271 398 E C -1.155 175.023 176.600 -0.703 0.000 0.916 398 E CA -0.430 55.717 56.400 -0.421 0.000 0.774 398 E CB 1.254 30.785 29.700 -0.282 0.000 1.128 398 E HN 0.316 nan 8.360 nan 0.000 0.403 399 F N 0.363 120.318 119.950 0.008 0.000 2.569 399 F HA 0.184 4.729 4.527 0.030 0.000 0.312 399 F C 0.813 176.638 175.800 0.041 0.000 1.109 399 F CA -0.927 57.087 58.000 0.024 0.000 0.919 399 F CB 1.668 40.681 39.000 0.022 0.000 1.211 399 F HN 0.251 nan 8.300 nan 0.000 0.446 400 S N 0.573 116.411 115.700 0.230 0.000 2.600 400 S HA 0.091 4.591 4.470 0.049 0.000 0.265 400 S C 0.852 175.545 174.600 0.154 0.000 1.325 400 S CA -0.284 58.022 58.200 0.175 0.000 1.002 400 S CB 0.615 63.915 63.200 0.167 0.000 0.921 400 S HN 0.720 nan 8.310 nan 0.000 0.554 401 N N 0.680 119.451 118.700 0.117 0.000 2.521 401 N HA -0.006 4.763 4.740 0.049 0.000 0.188 401 N C 0.600 176.152 175.510 0.070 0.000 1.146 401 N CA 0.567 53.669 53.050 0.087 0.000 0.893 401 N CB -0.584 37.946 38.487 0.071 0.000 0.975 401 N HN 0.655 nan 8.380 nan 0.000 0.451 402 L N -0.385 120.887 121.223 0.080 0.000 2.741 402 L HA 0.285 4.654 4.340 0.049 0.000 0.237 402 L C 0.150 177.058 176.870 0.064 0.000 1.178 402 L CA 0.103 54.981 54.840 0.063 0.000 0.973 402 L CB 0.092 42.189 42.059 0.064 0.000 1.255 402 L HN 0.147 nan 8.230 nan 0.000 0.498 403 E N -0.770 119.475 120.200 0.076 0.000 3.157 403 E HA 0.113 4.493 4.350 0.049 0.000 0.203 403 E C 0.997 177.570 176.600 -0.046 0.000 0.982 403 E CA -0.212 56.221 56.400 0.055 0.000 1.217 403 E CB 0.703 30.508 29.700 0.176 0.000 1.123 403 E HN 0.110 nan 8.360 nan 0.000 0.457 404 R N 0.575 121.053 120.500 -0.036 0.000 2.096 404 R HA -0.051 4.318 4.340 0.049 0.000 0.235 404 R C 1.951 178.175 176.300 -0.127 0.000 1.127 404 R CA 1.391 57.446 56.100 -0.075 0.000 0.968 404 R CB 0.010 30.291 30.300 -0.033 0.000 0.861 404 R HN 0.099 nan 8.270 nan 0.000 0.440 405 R N -0.498 119.943 120.500 -0.098 0.000 2.066 405 R HA -0.096 4.273 4.340 0.049 0.000 0.232 405 R C 1.973 178.177 176.300 -0.161 0.000 1.131 405 R CA 1.158 57.199 56.100 -0.099 0.000 0.955 405 R CB -0.560 29.706 30.300 -0.056 0.000 0.851 405 R HN 0.091 nan 8.270 nan 0.000 0.432 406 L N 1.708 122.810 121.223 -0.201 0.000 2.042 406 L HA -0.187 4.182 4.340 0.049 0.000 0.210 406 L C 2.127 178.595 176.870 -0.670 0.000 1.076 406 L CA 1.857 56.515 54.840 -0.303 0.000 0.749 406 L CB -0.699 41.241 42.059 -0.198 0.000 0.893 406 L HN 0.225 nan 8.230 nan 0.000 0.432 407 E N -1.131 118.527 120.200 -0.905 0.000 2.106 407 E HA -0.266 4.113 4.350 0.049 0.000 0.192 407 E C 1.931 178.290 176.600 -0.402 0.000 0.984 407 E CA 1.159 56.952 56.400 -1.011 0.000 0.806 407 E CB -0.066 29.268 29.700 -0.610 0.000 0.750 407 E HN 0.555 nan 8.360 nan 0.000 0.458 408 N N 0.663 119.207 118.700 -0.260 0.000 2.142 408 N HA -0.140 4.629 4.740 0.049 0.000 0.186 408 N C 1.997 177.441 175.510 -0.110 0.000 1.023 408 N CA 0.832 53.799 53.050 -0.138 0.000 0.852 408 N CB -0.261 38.166 38.487 -0.100 0.000 0.998 408 N HN 0.225 nan 8.380 nan 0.000 0.424 409 L N 0.317 121.464 121.223 -0.126 0.000 2.042 409 L HA -0.236 4.134 4.340 0.049 0.000 0.210 409 L C 2.000 178.845 176.870 -0.041 0.000 1.076 409 L CA 1.682 56.477 54.840 -0.074 0.000 0.749 409 L CB -0.483 41.536 42.059 -0.068 0.000 0.893 409 L HN 0.320 nan 8.230 nan 0.000 0.432 410 N N -0.016 118.644 118.700 -0.067 0.000 2.120 410 N HA -0.286 4.483 4.740 0.049 0.000 0.188 410 N C 1.889 177.431 175.510 0.054 0.000 1.024 410 N CA 1.695 54.766 53.050 0.035 0.000 0.852 410 N CB -0.108 38.439 38.487 0.100 0.000 1.003 410 N HN 0.221 nan 8.380 nan 0.000 0.424 411 K N 0.314 120.719 120.400 0.009 0.000 2.097 411 K HA -0.161 4.188 4.320 0.049 0.000 0.205 411 K C 1.948 178.563 176.600 0.026 0.000 1.050 411 K CA 1.126 57.429 56.287 0.026 0.000 0.938 411 K CB -0.100 32.400 32.500 0.000 0.000 0.718 411 K HN 0.015 nan 8.250 nan 0.000 0.442 412 K N 0.862 121.261 120.400 -0.001 0.000 2.057 412 K HA -0.121 4.229 4.320 0.049 0.000 0.207 412 K C 2.071 178.666 176.600 -0.008 0.000 1.049 412 K CA 1.624 57.903 56.287 -0.014 0.000 0.931 412 K CB -0.148 32.333 32.500 -0.032 0.000 0.714 412 K HN 0.166 nan 8.250 nan 0.000 0.440 413 M N 0.277 119.892 119.600 0.026 0.000 2.099 413 M HA -0.164 4.345 4.480 0.049 0.000 0.262 413 M C 1.531 177.934 176.300 0.171 0.000 1.067 413 M CA 1.677 57.014 55.300 0.061 0.000 1.124 413 M CB -0.093 32.596 32.600 0.148 0.000 1.353 413 M HN 0.161 nan 8.290 nan 0.000 0.410 414 E N 0.530 120.845 120.200 0.192 0.000 2.110 414 E HA -0.196 4.183 4.350 0.049 0.000 0.193 414 E C 1.558 178.282 176.600 0.207 0.000 0.988 414 E CA 1.336 57.881 56.400 0.241 0.000 0.804 414 E CB -0.466 29.333 29.700 0.166 0.000 0.745 414 E HN 0.579 nan 8.360 nan 0.000 0.458 415 D N 0.054 120.522 120.400 0.114 0.000 2.144 415 D HA -0.083 4.587 4.640 0.049 0.000 0.200 415 D C 1.953 178.279 176.300 0.042 0.000 0.978 415 D CA 1.269 55.316 54.000 0.078 0.000 0.833 415 D CB -0.576 40.244 40.800 0.033 0.000 0.961 415 D HN 0.277 nan 8.370 nan 0.000 0.470 416 G N -0.136 108.645 108.800 -0.031 0.000 2.421 416 G HA2 -0.243 3.746 3.960 0.049 0.000 0.216 416 G HA3 -0.243 3.746 3.960 0.049 0.000 0.216 416 G C 1.332 176.141 174.900 -0.152 0.000 1.171 416 G CA 0.253 45.254 45.100 -0.165 0.000 0.775 416 G HN 0.186 nan 8.290 nan 0.000 0.543 417 F N 0.068 120.075 119.950 0.095 0.000 2.259 417 F HA 0.144 4.699 4.527 0.046 0.000 0.298 417 F C 2.343 178.307 175.800 0.274 0.000 1.088 417 F CA 0.389 58.493 58.000 0.173 0.000 1.358 417 F CB -0.516 38.652 39.000 0.280 0.000 1.040 417 F HN 0.108 nan 8.300 nan 0.000 0.505 418 L N 0.360 121.814 121.223 0.385 0.000 2.017 418 L HA -0.212 4.158 4.340 0.049 0.000 0.208 418 L C 1.830 178.820 176.870 0.199 0.000 1.073 418 L CA 1.985 57.004 54.840 0.299 0.000 0.745 418 L CB -0.935 41.263 42.059 0.232 0.000 0.894 418 L HN -0.057 nan 8.230 nan 0.000 0.432 419 D N -0.893 119.576 120.400 0.114 0.000 2.097 419 D HA -0.152 4.517 4.640 0.049 0.000 0.195 419 D C 2.349 178.680 176.300 0.052 0.000 0.989 419 D CA 1.596 55.625 54.000 0.048 0.000 0.827 419 D CB -0.338 40.448 40.800 -0.024 0.000 0.966 419 D HN 0.255 nan 8.370 nan 0.000 0.456 420 V N -0.233 119.686 119.914 0.009 0.000 2.295 420 V HA -0.226 3.923 4.120 0.049 0.000 0.246 420 V C 2.096 178.175 176.094 -0.025 0.000 1.049 420 V CA 1.503 63.758 62.300 -0.075 0.000 1.024 420 V CB -0.581 31.107 31.823 -0.225 0.000 0.648 420 V HN 0.306 nan 8.190 nan 0.000 0.447 421 W N 0.009 121.403 121.300 0.157 0.000 2.381 421 W HA -0.139 4.549 4.660 0.047 0.000 0.301 421 W C 2.696 179.232 176.519 0.028 0.000 1.205 421 W CA 1.498 58.932 57.345 0.147 0.000 1.285 421 W CB -0.743 28.837 29.460 0.201 0.000 1.133 421 W HN 0.103 nan 8.180 nan 0.000 0.521 422 T N -0.403 114.281 114.554 0.217 0.000 2.708 422 T HA -0.312 4.067 4.350 0.049 0.000 0.266 422 T C 1.355 176.080 174.700 0.042 0.000 1.037 422 T CA 1.706 63.833 62.100 0.046 0.000 1.146 422 T CB -0.830 68.052 68.868 0.022 0.000 0.865 422 T HN 0.129 nan 8.240 nan 0.000 0.435 423 Y N 2.171 122.452 120.300 -0.032 0.000 2.097 423 Y HA -0.160 4.419 4.550 0.049 0.000 0.282 423 Y C 2.141 178.013 175.900 -0.047 0.000 1.152 423 Y CA 1.542 59.613 58.100 -0.048 0.000 1.136 423 Y CB -0.634 37.796 38.460 -0.049 0.000 0.975 423 Y HN 0.242 nan 8.280 nan 0.000 0.498 424 N N -0.465 118.265 118.700 0.050 0.000 2.309 424 N HA -0.095 4.674 4.740 0.049 0.000 0.182 424 N C 1.803 177.287 175.510 -0.043 0.000 1.018 424 N CA 0.764 53.801 53.050 -0.021 0.000 0.876 424 N CB -0.204 38.301 38.487 0.029 0.000 0.972 424 N HN 0.454 nan 8.380 nan 0.000 0.434 425 A N 1.158 123.929 122.820 -0.082 0.000 1.898 425 A HA -0.066 4.284 4.320 0.049 0.000 0.214 425 A C 1.970 179.404 177.584 -0.250 0.000 1.183 425 A CA 0.887 52.764 52.037 -0.266 0.000 0.622 425 A CB -0.139 18.357 19.000 -0.840 0.000 0.824 425 A HN 0.117 nan 8.150 nan 0.000 0.444 426 E N -0.096 119.960 120.200 -0.240 0.000 2.058 426 E HA -0.189 4.191 4.350 0.049 0.000 0.194 426 E C 1.869 178.345 176.600 -0.207 0.000 0.997 426 E CA 1.092 57.367 56.400 -0.209 0.000 0.801 426 E CB -0.448 29.136 29.700 -0.194 0.000 0.746 426 E HN 0.426 nan 8.360 nan 0.000 0.450 427 L N 0.650 121.701 121.223 -0.286 0.000 2.141 427 L HA -0.120 4.249 4.340 0.049 0.000 0.209 427 L C 2.397 179.178 176.870 -0.147 0.000 1.094 427 L CA 0.800 55.480 54.840 -0.267 0.000 0.763 427 L CB -0.785 41.021 42.059 -0.422 0.000 0.908 427 L HN 0.122 nan 8.230 nan 0.000 0.437 428 L N -1.333 119.827 121.223 -0.105 0.000 2.046 428 L HA -0.151 4.218 4.340 0.049 0.000 0.208 428 L C 2.374 179.225 176.870 -0.032 0.000 1.077 428 L CA 1.594 56.413 54.840 -0.037 0.000 0.747 428 L CB -0.502 41.573 42.059 0.026 0.000 0.896 428 L HN 0.030 nan 8.230 nan 0.000 0.432 429 V N -0.340 119.544 119.914 -0.050 0.000 2.307 429 V HA -0.291 3.858 4.120 0.049 0.000 0.245 429 V C 2.556 178.627 176.094 -0.038 0.000 1.045 429 V CA 1.953 64.232 62.300 -0.035 0.000 1.024 429 V CB -0.556 31.237 31.823 -0.050 0.000 0.651 429 V HN 0.427 nan 8.190 nan 0.000 0.449 430 L N -1.184 120.003 121.223 -0.061 0.000 1.989 430 L HA -0.261 4.108 4.340 0.049 0.000 0.211 430 L C 2.568 179.413 176.870 -0.040 0.000 1.071 430 L CA 1.987 56.794 54.840 -0.054 0.000 0.749 430 L CB -0.554 41.461 42.059 -0.074 0.000 0.890 430 L HN 0.305 nan 8.230 nan 0.000 0.431 431 M N -0.802 118.770 119.600 -0.045 0.000 2.086 431 M HA -0.187 4.322 4.480 0.049 0.000 0.261 431 M C 2.245 178.535 176.300 -0.017 0.000 1.067 431 M CA 1.609 56.890 55.300 -0.031 0.000 1.116 431 M CB -0.277 32.302 32.600 -0.034 0.000 1.348 431 M HN 0.116 nan 8.290 nan 0.000 0.407 432 E N 0.090 120.281 120.200 -0.014 0.000 2.208 432 E HA -0.093 4.287 4.350 0.049 0.000 0.193 432 E C 1.609 178.208 176.600 -0.002 0.000 0.988 432 E CA 0.805 57.199 56.400 -0.009 0.000 0.828 432 E CB -0.496 29.202 29.700 -0.004 0.000 0.763 432 E HN 0.470 nan 8.360 nan 0.000 0.478 433 N N 1.064 119.764 118.700 0.000 0.000 2.188 433 N HA -0.153 4.616 4.740 0.049 0.000 0.184 433 N C 1.741 177.260 175.510 0.015 0.000 1.018 433 N CA 0.875 53.931 53.050 0.009 0.000 0.858 433 N CB -0.158 38.330 38.487 0.001 0.000 0.989 433 N HN 0.108 nan 8.380 nan 0.000 0.426 434 E N 1.242 121.446 120.200 0.006 0.000 2.106 434 E HA -0.009 4.371 4.350 0.049 0.000 0.192 434 E C 1.764 178.384 176.600 0.034 0.000 0.984 434 E CA 1.090 57.497 56.400 0.013 0.000 0.806 434 E CB 0.019 29.720 29.700 0.001 0.000 0.750 434 E HN 0.247 nan 8.360 nan 0.000 0.458 435 R N -0.771 119.746 120.500 0.029 0.000 2.115 435 R HA -0.019 4.351 4.340 0.049 0.000 0.230 435 R C 2.268 178.606 176.300 0.064 0.000 1.111 435 R CA 1.577 57.705 56.100 0.045 0.000 0.976 435 R CB -0.300 30.007 30.300 0.011 0.000 0.870 435 R HN 0.163 nan 8.270 nan 0.000 0.445 436 T N 1.559 116.138 114.554 0.041 0.000 2.777 436 T HA -0.047 4.333 4.350 0.049 0.000 0.266 436 T C 1.843 176.617 174.700 0.123 0.000 1.040 436 T CA 0.933 63.067 62.100 0.056 0.000 1.141 436 T CB -0.049 68.848 68.868 0.048 0.000 0.868 436 T HN 0.125 nan 8.240 nan 0.000 0.444 437 L N 0.802 122.091 121.223 0.110 0.000 2.056 437 L HA -0.084 4.285 4.340 0.049 0.000 0.207 437 L C 2.425 179.350 176.870 0.092 0.000 1.078 437 L CA 1.099 56.003 54.840 0.106 0.000 0.749 437 L CB -0.577 41.506 42.059 0.040 0.000 0.901 437 L HN 0.151 nan 8.230 nan 0.000 0.433 438 D N -0.198 120.269 120.400 0.112 0.000 2.178 438 D HA -0.197 4.472 4.640 0.049 0.000 0.202 438 D C 1.882 178.265 176.300 0.138 0.000 0.974 438 D CA 1.062 55.169 54.000 0.178 0.000 0.841 438 D CB -0.135 40.801 40.800 0.226 0.000 0.953 438 D HN 0.191 nan 8.370 nan 0.000 0.478 439 F N 1.681 121.585 119.950 -0.076 0.000 2.102 439 F HA -0.200 4.356 4.527 0.049 0.000 0.298 439 F C 2.385 178.034 175.800 -0.252 0.000 1.105 439 F CA 1.548 59.430 58.000 -0.197 0.000 1.239 439 F CB -0.326 38.538 39.000 -0.227 0.000 0.991 439 F HN 0.033 nan 8.300 nan 0.000 0.474 440 H N -0.525 118.425 119.070 -0.201 0.000 2.352 440 H HA -0.171 4.415 4.556 0.049 0.000 0.299 440 H C 1.968 177.071 175.328 -0.374 0.000 1.097 440 H CA 1.777 57.651 56.048 -0.290 0.000 1.311 440 H CB -0.757 28.897 29.762 -0.181 0.000 1.377 440 H HN 0.305 nan 8.280 nan 0.000 0.504 441 D N 0.248 120.557 120.400 -0.152 0.000 2.123 441 D HA -0.144 4.526 4.640 0.049 0.000 0.196 441 D C 2.440 178.558 176.300 -0.304 0.000 0.992 441 D CA 1.514 55.402 54.000 -0.187 0.000 0.833 441 D CB -0.158 40.639 40.800 -0.004 0.000 0.954 441 D HN 0.218 nan 8.370 nan 0.000 0.455 442 S N -0.466 114.920 115.700 -0.523 0.000 2.382 442 S HA -0.144 4.355 4.470 0.049 0.000 0.228 442 S C 1.767 175.991 174.600 -0.625 0.000 1.027 442 S CA 1.237 58.905 58.200 -0.887 0.000 0.991 442 S CB -0.308 62.144 63.200 -1.247 0.000 0.823 442 S HN 0.228 nan 8.310 nan 0.000 0.469 443 N N 1.196 119.475 118.700 -0.702 0.000 2.166 443 N HA -0.048 4.722 4.740 0.049 0.000 0.186 443 N C 1.800 176.896 175.510 -0.690 0.000 1.019 443 N CA 1.361 53.950 53.050 -0.768 0.000 0.856 443 N CB -0.845 36.970 38.487 -1.121 0.000 0.993 443 N HN 0.312 nan 8.380 nan 0.000 0.426 444 V N 1.452 120.991 119.914 -0.625 0.000 2.307 444 V HA -0.213 3.936 4.120 0.049 0.000 0.245 444 V C 2.446 178.445 176.094 -0.159 0.000 1.045 444 V CA 1.525 63.602 62.300 -0.372 0.000 1.024 444 V CB -0.440 31.196 31.823 -0.311 0.000 0.651 444 V HN 0.232 nan 8.190 nan 0.000 0.449 445 K N 1.038 121.351 120.400 -0.145 0.000 2.032 445 K HA -0.184 4.165 4.320 0.049 0.000 0.209 445 K C 1.868 178.524 176.600 0.093 0.000 1.048 445 K CA 1.884 58.197 56.287 0.042 0.000 0.927 445 K CB -0.497 32.034 32.500 0.051 0.000 0.712 445 K HN 0.422 nan 8.250 nan 0.000 0.441 446 N N 0.442 119.107 118.700 -0.058 0.000 2.166 446 N HA -0.147 4.622 4.740 0.049 0.000 0.186 446 N C 1.557 177.080 175.510 0.023 0.000 1.019 446 N CA 1.199 54.230 53.050 -0.031 0.000 0.856 446 N CB -0.334 38.081 38.487 -0.120 0.000 0.993 446 N HN 0.199 nan 8.380 nan 0.000 0.426 447 L N 0.181 121.401 121.223 -0.004 0.000 2.056 447 L HA -0.089 4.280 4.340 0.049 0.000 0.207 447 L C 2.133 179.098 176.870 0.158 0.000 1.078 447 L CA 1.432 56.300 54.840 0.046 0.000 0.749 447 L CB -1.127 40.914 42.059 -0.029 0.000 0.901 447 L HN 0.126 nan 8.230 nan 0.000 0.433 448 Y N 0.511 120.874 120.300 0.105 0.000 2.128 448 Y HA -0.290 4.289 4.550 0.049 0.000 0.284 448 Y C 2.251 178.290 175.900 0.233 0.000 1.154 448 Y CA 2.280 60.527 58.100 0.245 0.000 1.149 448 Y CB -0.304 38.340 38.460 0.307 0.000 0.976 448 Y HN 0.319 nan 8.280 nan 0.000 0.505 449 D N -0.057 120.486 120.400 0.238 0.000 2.178 449 D HA -0.146 4.523 4.640 0.049 0.000 0.202 449 D C 2.032 178.333 176.300 0.002 0.000 0.974 449 D CA 1.059 55.124 54.000 0.108 0.000 0.841 449 D CB -0.167 40.721 40.800 0.147 0.000 0.953 449 D HN 0.391 nan 8.370 nan 0.000 0.478 450 K N 0.428 120.842 120.400 0.023 0.000 2.103 450 K HA -0.105 4.245 4.320 0.049 0.000 0.207 450 K C 2.076 178.640 176.600 -0.062 0.000 1.048 450 K CA 0.664 56.955 56.287 0.006 0.000 0.930 450 K CB 0.044 32.575 32.500 0.052 0.000 0.716 450 K HN 0.009 nan 8.250 nan 0.000 0.444 451 V N 0.866 120.706 119.914 -0.123 0.000 2.283 451 V HA -0.204 3.945 4.120 0.049 0.000 0.243 451 V C 2.416 178.154 176.094 -0.592 0.000 1.039 451 V CA 1.581 63.689 62.300 -0.320 0.000 1.016 451 V CB -0.471 31.163 31.823 -0.315 0.000 0.650 451 V HN 0.341 nan 8.190 nan 0.000 0.449 452 R N -0.044 120.070 120.500 -0.643 0.000 2.096 452 R HA -0.218 4.151 4.340 0.049 0.000 0.240 452 R C 2.209 178.352 176.300 -0.261 0.000 1.139 452 R CA 2.231 58.022 56.100 -0.514 0.000 0.952 452 R CB -0.307 29.898 30.300 -0.159 0.000 0.854 452 R HN 0.405 nan 8.270 nan 0.000 0.436 453 M N 0.106 119.614 119.600 -0.153 0.000 2.557 453 M HA -0.113 4.397 4.480 0.049 0.000 0.259 453 M C 1.963 178.219 176.300 -0.074 0.000 1.086 453 M CA 1.248 56.499 55.300 -0.082 0.000 1.096 453 M CB 0.150 32.727 32.600 -0.037 0.000 1.424 453 M HN 0.310 nan 8.290 nan 0.000 0.488 454 Q N -0.402 119.332 119.800 -0.109 0.000 2.259 454 Q HA -0.013 4.356 4.340 0.049 0.000 0.201 454 Q C 1.708 177.711 176.000 0.004 0.000 0.938 454 Q CA 0.749 56.541 55.803 -0.019 0.000 0.872 454 Q CB 0.387 29.099 28.738 -0.043 0.000 0.971 454 Q HN 0.351 nan 8.270 nan 0.000 0.494 455 L N 0.293 121.385 121.223 -0.219 0.000 2.162 455 L HA -0.004 4.365 4.340 0.049 0.000 0.205 455 L C 1.234 178.187 176.870 0.138 0.000 1.086 455 L CA 1.234 55.961 54.840 -0.189 0.000 0.778 455 L CB -0.561 41.208 42.059 -0.485 0.000 0.928 455 L HN 0.197 nan 8.230 nan 0.000 0.446 456 R N -0.544 119.971 120.500 0.026 0.000 3.896 456 R HA -0.341 4.029 4.340 0.049 0.000 0.391 456 R C 1.324 177.743 176.300 0.198 0.000 0.244 456 R CA 1.930 58.070 56.100 0.067 0.000 1.261 456 R CB -1.759 28.491 30.300 -0.083 0.000 0.966 456 R HN 0.172 nan 8.270 nan 0.000 0.576 457 D N 0.683 121.303 120.400 0.367 0.000 2.234 457 D HA 0.002 4.671 4.640 0.049 0.000 0.205 457 D C 1.114 177.694 176.300 0.466 0.000 0.962 457 D CA 0.839 55.069 54.000 0.384 0.000 0.855 457 D CB -0.435 40.600 40.800 0.392 0.000 0.951 457 D HN 0.267 nan 8.370 nan 0.000 0.500 458 N N -0.090 118.912 118.700 0.503 0.000 2.567 458 N HA -0.006 4.763 4.740 0.049 0.000 0.195 458 N C -0.229 175.515 175.510 0.390 0.000 1.242 458 N CA 0.148 53.524 53.050 0.544 0.000 0.884 458 N CB 0.823 39.684 38.487 0.623 0.000 1.007 458 N HN 0.029 nan 8.380 nan 0.000 0.450 459 V N -0.327 119.697 119.914 0.183 0.000 3.147 459 V HA 0.220 4.370 4.120 0.049 0.000 0.299 459 V C -1.393 174.590 176.094 -0.186 0.000 1.302 459 V CA -1.034 61.137 62.300 -0.214 0.000 1.015 459 V CB 2.491 34.100 31.823 -0.356 0.000 1.086 459 V HN -0.105 nan 8.190 nan 0.000 0.437 460 K N 3.067 123.251 120.400 -0.361 0.000 2.201 460 K HA 0.416 4.765 4.320 0.049 0.000 0.278 460 K C -0.445 176.114 176.600 -0.069 0.000 1.027 460 K CA -0.357 55.826 56.287 -0.173 0.000 0.909 460 K CB 1.465 33.826 32.500 -0.231 0.000 1.062 460 K HN 0.630 nan 8.250 nan 0.000 0.465 461 E N 3.646 123.832 120.200 -0.023 0.000 2.052 461 E HA 0.010 4.389 4.350 0.049 0.000 0.283 461 E C 0.320 176.835 176.600 -0.142 0.000 1.071 461 E CA -0.347 55.975 56.400 -0.130 0.000 0.851 461 E CB 0.512 30.203 29.700 -0.016 0.000 1.066 461 E HN 0.394 nan 8.360 nan 0.000 0.396 462 L N 3.300 124.406 121.223 -0.195 0.000 2.109 462 L HA 0.114 4.484 4.340 0.049 0.000 0.207 462 L C 1.645 178.466 176.870 -0.082 0.000 1.086 462 L CA 1.676 56.449 54.840 -0.112 0.000 0.760 462 L CB -0.451 41.550 42.059 -0.096 0.000 0.910 462 L HN 0.893 nan 8.230 nan 0.000 0.437 463 G N -0.172 108.570 108.800 -0.097 0.000 2.131 463 G HA2 -0.240 3.749 3.960 0.049 0.000 0.201 463 G HA3 -0.240 3.749 3.960 0.049 0.000 0.201 463 G C 0.365 175.295 174.900 0.049 0.000 1.000 463 G CA 0.402 45.454 45.100 -0.080 0.000 0.680 463 G HN 0.451 nan 8.290 nan 0.000 0.514 464 N N -0.740 118.013 118.700 0.090 0.000 2.167 464 N HA 0.434 5.203 4.740 0.049 0.000 0.234 464 N C 1.371 176.963 175.510 0.138 0.000 1.312 464 N CA 0.740 53.864 53.050 0.124 0.000 0.861 464 N CB 0.303 38.826 38.487 0.060 0.000 1.217 464 N HN 1.539 nan 8.380 nan 0.000 0.504 465 G N -0.456 108.472 108.800 0.213 0.000 2.201 465 G HA2 -0.211 3.779 3.960 0.049 0.000 0.212 465 G HA3 -0.211 3.779 3.960 0.049 0.000 0.212 465 G C -0.226 174.807 174.900 0.222 0.000 0.994 465 G CA 0.023 45.280 45.100 0.262 0.000 0.644 465 G HN 0.431 nan 8.290 nan 0.000 0.508 466 c N 0.539 119.152 118.600 0.021 0.000 2.391 466 c HA 0.846 5.446 4.570 0.049 0.000 0.339 466 c C -0.238 173.617 174.090 -0.391 0.000 1.205 466 c CA -0.612 55.685 56.329 -0.053 0.000 1.937 466 c CB 0.414 42.938 42.510 0.023 0.000 2.341 466 c HN 0.291 nan 8.230 nan 0.000 0.516 467 F N 1.342 121.247 119.950 -0.074 0.000 2.493 467 F HA 0.420 4.976 4.527 0.049 0.000 0.329 467 F C 0.215 175.771 175.800 -0.406 0.000 1.126 467 F CA -0.447 57.381 58.000 -0.287 0.000 0.937 467 F CB 1.127 39.858 39.000 -0.448 0.000 1.146 467 F HN 0.539 nan 8.300 nan 0.000 0.442 468 E N 3.968 124.023 120.200 -0.240 0.000 2.102 468 E HA 0.360 4.740 4.350 0.049 0.000 0.263 468 E C -1.060 175.312 176.600 -0.380 0.000 0.894 468 E CA -0.622 55.629 56.400 -0.249 0.000 0.746 468 E CB 0.635 30.228 29.700 -0.180 0.000 1.129 468 E HN 0.372 nan 8.360 nan 0.000 0.416 469 F N 2.494 122.306 119.950 -0.229 0.000 2.553 469 F HA -0.019 4.537 4.527 0.049 0.000 0.356 469 F C 0.726 176.356 175.800 -0.283 0.000 1.142 469 F CA 0.290 58.089 58.000 -0.336 0.000 1.322 469 F CB 0.350 39.050 39.000 -0.502 0.000 1.126 469 F HN 0.612 nan 8.300 nan 0.000 0.599 470 Y N 0.370 120.741 120.300 0.118 0.000 2.470 470 Y HA 0.112 4.692 4.550 0.049 0.000 0.284 470 Y C 0.179 176.201 175.900 0.204 0.000 1.188 470 Y CA -0.239 57.949 58.100 0.148 0.000 1.269 470 Y CB -1.148 37.417 38.460 0.174 0.000 1.094 470 Y HN 0.559 nan 8.280 nan 0.000 0.518 471 H N -3.837 115.394 119.070 0.268 0.000 2.990 471 H HA 0.513 5.099 4.556 0.049 0.000 0.343 471 H C -0.968 174.376 175.328 0.027 0.000 1.270 471 H CA -1.542 54.593 56.048 0.146 0.000 1.118 471 H CB 0.705 30.558 29.762 0.151 0.000 1.861 471 H HN -0.407 nan 8.280 nan 0.000 0.544 472 K N 1.118 121.603 120.400 0.141 0.000 2.378 472 K HA 0.220 4.570 4.320 0.049 0.000 0.288 472 K C -0.827 175.729 176.600 -0.073 0.000 1.057 472 K CA -0.234 56.060 56.287 0.013 0.000 0.971 472 K CB 0.615 33.152 32.500 0.061 0.000 0.975 472 K HN 0.626 nan 8.250 nan 0.000 0.475 473 c N 5.978 124.372 118.600 -0.344 0.000 2.264 473 c HA 0.175 4.775 4.570 0.049 0.000 0.322 473 c C 0.430 174.351 174.090 -0.283 0.000 1.210 473 c CA -0.811 55.218 56.329 -0.501 0.000 1.539 473 c CB -0.915 40.856 42.510 -1.231 0.000 2.167 473 c HN 0.889 nan 8.230 nan 0.000 0.463 474 D N 3.411 123.721 120.400 -0.149 0.000 2.425 474 D HA 0.075 4.744 4.640 0.049 0.000 0.274 474 D C 0.647 176.877 176.300 -0.115 0.000 1.242 474 D CA -0.014 53.932 54.000 -0.090 0.000 1.060 474 D CB 0.426 41.205 40.800 -0.035 0.000 1.112 474 D HN 0.416 nan 8.370 nan 0.000 0.561 475 D N -0.650 119.696 120.400 -0.090 0.000 2.117 475 D HA -0.123 4.547 4.640 0.049 0.000 0.198 475 D C 1.824 178.050 176.300 -0.123 0.000 0.982 475 D CA 0.940 54.860 54.000 -0.133 0.000 0.828 475 D CB -0.027 40.717 40.800 -0.093 0.000 0.967 475 D HN 0.384 nan 8.370 nan 0.000 0.464 476 E N 0.187 120.345 120.200 -0.071 0.000 2.077 476 E HA -0.150 4.229 4.350 0.049 0.000 0.193 476 E C 2.273 178.849 176.600 -0.040 0.000 0.989 476 E CA 0.421 56.793 56.400 -0.046 0.000 0.800 476 E CB -0.629 29.061 29.700 -0.017 0.000 0.746 476 E HN 0.294 nan 8.360 nan 0.000 0.452 477 c N 0.749 119.322 118.600 -0.045 0.000 2.446 477 c HA -0.089 4.511 4.570 0.049 0.000 0.277 477 c C 2.633 176.678 174.090 -0.074 0.000 1.275 477 c CA 0.482 56.789 56.329 -0.036 0.000 1.727 477 c CB -0.814 41.623 42.510 -0.121 0.000 2.010 477 c HN 0.334 nan 8.230 nan 0.000 0.486 478 M N 1.036 120.537 119.600 -0.164 0.000 2.108 478 M HA -0.155 4.354 4.480 0.049 0.000 0.261 478 M C 2.080 178.277 176.300 -0.171 0.000 1.066 478 M CA 1.604 56.790 55.300 -0.190 0.000 1.107 478 M CB -1.958 30.454 32.600 -0.313 0.000 1.356 478 M HN 0.620 nan 8.290 nan 0.000 0.406 479 N N 0.209 118.820 118.700 -0.149 0.000 2.223 479 N HA -0.133 4.637 4.740 0.049 0.000 0.185 479 N C 1.676 177.148 175.510 -0.062 0.000 1.016 479 N CA 1.732 54.712 53.050 -0.117 0.000 0.863 479 N CB 0.209 38.645 38.487 -0.085 0.000 0.983 479 N HN 0.422 nan 8.380 nan 0.000 0.429 480 S N -0.311 115.382 115.700 -0.011 0.000 2.428 480 S HA -0.031 4.469 4.470 0.049 0.000 0.230 480 S C 2.085 176.734 174.600 0.082 0.000 1.014 480 S CA 0.644 58.874 58.200 0.050 0.000 0.957 480 S CB -0.397 62.857 63.200 0.091 0.000 0.784 480 S HN 0.069 nan 8.310 nan 0.000 0.499 481 V N 2.216 122.160 119.914 0.051 0.000 2.358 481 V HA -0.115 4.034 4.120 0.049 0.000 0.246 481 V C 2.629 178.656 176.094 -0.112 0.000 1.047 481 V CA 1.980 64.277 62.300 -0.004 0.000 1.035 481 V CB -0.680 31.116 31.823 -0.045 0.000 0.658 481 V HN 0.490 nan 8.190 nan 0.000 0.452 482 K N 1.490 121.740 120.400 -0.249 0.000 2.097 482 K HA -0.125 4.225 4.320 0.049 0.000 0.205 482 K C 1.614 178.188 176.600 -0.044 0.000 1.050 482 K CA 1.558 57.628 56.287 -0.362 0.000 0.938 482 K CB -0.321 31.883 32.500 -0.494 0.000 0.718 482 K HN 0.642 nan 8.250 nan 0.000 0.442 483 N N 0.044 118.735 118.700 -0.015 0.000 2.314 483 N HA 0.014 4.784 4.740 0.049 0.000 0.200 483 N C 0.532 176.074 175.510 0.054 0.000 1.135 483 N CA 0.677 53.748 53.050 0.035 0.000 0.835 483 N CB 0.354 38.855 38.487 0.025 0.000 0.989 483 N HN 0.184 nan 8.380 nan 0.000 0.478 484 G N -0.020 108.816 108.800 0.061 0.000 2.295 484 G HA2 -0.280 3.710 3.960 0.049 0.000 0.287 484 G HA3 -0.280 3.710 3.960 0.049 0.000 0.287 484 G C 0.421 175.373 174.900 0.085 0.000 1.055 484 G CA 0.853 45.999 45.100 0.077 0.000 0.922 484 G HN 0.809 nan 8.290 nan 0.000 0.503 485 T N -3.450 111.163 114.554 0.098 0.000 3.275 485 T HA 0.364 4.743 4.350 0.049 0.000 0.298 485 T C 0.614 175.389 174.700 0.126 0.000 0.988 485 T CA 0.048 62.203 62.100 0.091 0.000 0.936 485 T CB 0.130 69.029 68.868 0.053 0.000 1.159 485 T HN 1.043 nan 8.240 nan 0.000 0.519 486 Y N 2.927 123.260 120.300 0.055 0.000 2.881 486 Y HA 0.203 4.782 4.550 0.049 0.000 0.335 486 Y C 0.078 176.059 175.900 0.134 0.000 1.263 486 Y CA -0.150 58.006 58.100 0.094 0.000 1.572 486 Y CB 0.234 38.754 38.460 0.100 0.000 1.237 486 Y HN 0.146 nan 8.280 nan 0.000 0.568 487 D N 6.228 126.357 120.400 -0.451 0.000 2.422 487 D HA -0.016 4.653 4.640 0.049 0.000 0.227 487 D C 0.411 176.401 176.300 -0.516 0.000 1.190 487 D CA 0.013 53.811 54.000 -0.337 0.000 0.905 487 D CB -0.127 40.532 40.800 -0.235 0.000 1.034 487 D HN 0.714 nan 8.370 nan 0.000 0.507 488 Y N 5.713 125.834 120.300 -0.298 0.000 2.114 488 Y HA -0.054 4.525 4.550 0.049 0.000 0.284 488 Y C -1.089 174.785 175.900 -0.044 0.000 1.143 488 Y CA 1.451 59.528 58.100 -0.038 0.000 1.135 488 Y CB -0.934 37.619 38.460 0.156 0.000 0.980 488 Y HN 0.344 nan 8.280 nan 0.000 0.499 489 P HA -0.224 nan 4.420 nan 0.000 0.216 489 P C 1.221 178.368 177.300 -0.254 0.000 1.150 489 P CA 2.395 65.432 63.100 -0.105 0.000 0.837 489 P CB -0.211 31.487 31.700 -0.002 0.000 0.786 490 K N -0.856 119.349 120.400 -0.326 0.000 2.063 490 K HA -0.178 4.172 4.320 0.049 0.000 0.208 490 K C 1.109 177.336 176.600 -0.622 0.000 1.048 490 K CA 1.533 57.522 56.287 -0.496 0.000 0.928 490 K CB -0.405 31.693 32.500 -0.671 0.000 0.713 490 K HN 0.145 nan 8.250 nan 0.000 0.442 491 Y N 0.630 120.671 120.300 -0.431 0.000 2.468 491 Y HA 0.159 4.739 4.550 0.049 0.000 0.268 491 Y C 1.001 176.680 175.900 -0.369 0.000 1.177 491 Y CA -0.093 57.706 58.100 -0.502 0.000 1.265 491 Y CB 0.386 38.245 38.460 -1.002 0.000 1.103 491 Y HN 0.171 nan 8.280 nan 0.000 0.522 492 E N 1.656 121.677 120.200 -0.299 0.000 2.381 492 E HA -0.146 4.233 4.350 0.049 0.000 0.198 492 E C 0.787 177.313 176.600 -0.123 0.000 1.204 492 E CA 0.287 56.508 56.400 -0.298 0.000 0.998 492 E CB 0.141 29.615 29.700 -0.377 0.000 1.080 492 E HN 0.655 nan 8.360 nan 0.000 0.481 493 E N 0.014 120.169 120.200 -0.075 0.000 2.358 493 E HA -0.163 4.217 4.350 0.049 0.000 0.195 493 E C 0.831 177.433 176.600 0.004 0.000 1.010 493 E CA 0.946 57.328 56.400 -0.029 0.000 0.856 493 E CB -0.253 29.438 29.700 -0.016 0.000 0.795 493 E HN 0.441 nan 8.360 nan 0.000 0.504 494 E N 0.288 120.509 120.200 0.035 0.000 3.533 494 E HA -0.447 3.932 4.350 0.049 0.000 0.457 494 E C 0.210 176.810 176.600 0.000 0.000 1.598 494 E CA 1.776 58.194 56.400 0.030 0.000 1.248 494 E CB -1.832 27.843 29.700 -0.043 0.000 1.278 494 E HN 0.114 nan 8.360 nan 0.000 0.395 495 S N 1.154 116.821 115.700 -0.056 0.000 3.697 495 S HA -0.219 4.281 4.470 0.049 0.000 0.388 495 S C -0.046 174.492 174.600 -0.103 0.000 0.941 495 S CA 1.103 59.272 58.200 -0.051 0.000 1.247 495 S CB -1.234 61.970 63.200 0.007 0.000 0.904 495 S HN 0.486 nan 8.310 nan 0.000 0.518 496 K N 0.000 120.223 120.400 -0.295 0.000 2.780 496 K HA 0.000 4.349 4.320 0.049 0.000 0.191 496 K CA 0.000 55.969 56.287 -0.530 0.000 0.838 496 K CB 0.000 31.966 32.500 -0.889 0.000 1.064 496 K HN 0.000 nan 8.250 nan 0.000 0.543