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 3jvg_1_B DATA FIRST_RESID 6 DATA SEQUENCE SHMLKLLHFA TFQNSTSVLV GGLGLLGDVK MGSLDSRTGN IRYYRPWLRP DATA SEQUENCE SLPKGDWDVI ESSIKSYVRD FSRLVQMYTX VPYPFVFQSS IGcELQSNGT DATA SEQUENCE IRTFFDIAYE GQNFLRFNLD AGTWDQMQHN QLSAKAEHLM ANASTLNEVI DATA SEQUENCE QVLLNDTcVD ILRLFIQAGK ADLERQVPPM AVVFARTAXX XQLLLVcRVT DATA SEQUENCE SFYPRPIAVT WLRDGREVPP SPALSTGTVL PNADLTYQLR STLLVSPQDG DATA SEQUENCE HGYAcRVQHC SLGXRSLLVP WH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.278 174.600 -0.538 0.000 1.055 6 S CA 0.000 58.054 58.200 -0.244 0.000 1.107 6 S CB 0.000 63.123 63.200 -0.129 0.000 0.593 7 H N 2.981 122.087 119.070 0.060 0.000 2.930 7 H HA 0.625 5.181 4.556 0.000 0.000 0.371 7 H C -0.677 174.715 175.328 0.107 0.000 1.169 7 H CA -0.647 55.450 56.048 0.082 0.000 1.157 7 H CB 2.018 31.825 29.762 0.076 0.000 1.789 7 H HN 0.742 nan 8.280 nan 0.000 0.547 8 M N 2.921 122.677 119.600 0.260 0.000 2.446 8 M HA 0.385 4.865 4.480 0.000 0.000 0.294 8 M C -2.031 174.421 176.300 0.252 0.000 1.158 8 M CA -1.122 54.323 55.300 0.242 0.000 0.899 8 M CB 2.466 35.204 32.600 0.230 0.000 1.687 8 M HN 0.381 nan 8.290 nan 0.000 0.455 9 L N 4.586 125.942 121.223 0.223 0.000 2.356 9 L HA 0.661 5.002 4.340 0.000 0.000 0.277 9 L C -1.600 175.385 176.870 0.192 0.000 0.996 9 L CA 0.019 54.981 54.840 0.204 0.000 0.822 9 L CB 1.547 43.685 42.059 0.131 0.000 1.256 9 L HN 0.796 nan 8.230 nan 0.000 0.413 10 K N 5.834 126.370 120.400 0.227 0.000 2.507 10 K HA 0.565 4.885 4.320 0.000 0.000 0.251 10 K C -1.886 174.814 176.600 0.166 0.000 0.943 10 K CA -0.594 55.851 56.287 0.264 0.000 0.794 10 K CB 1.328 34.053 32.500 0.374 0.000 1.188 10 K HN 0.709 nan 8.250 nan 0.000 0.428 11 L N 5.721 127.000 121.223 0.093 0.000 2.296 11 L HA 0.516 4.856 4.340 0.000 0.000 0.286 11 L C -0.537 176.394 176.870 0.102 0.000 1.023 11 L CA -0.938 53.931 54.840 0.048 0.000 0.812 11 L CB 1.199 43.212 42.059 -0.075 0.000 1.223 11 L HN 0.439 nan 8.230 nan 0.000 0.421 12 L N 3.526 124.830 121.223 0.136 0.000 2.346 12 L HA 0.588 4.928 4.340 0.000 0.000 0.276 12 L C -0.470 176.538 176.870 0.229 0.000 1.006 12 L CA -0.626 54.339 54.840 0.208 0.000 0.817 12 L CB 1.812 44.005 42.059 0.223 0.000 1.272 12 L HN 0.629 nan 8.230 nan 0.000 0.421 13 H N 3.594 122.751 119.070 0.145 0.000 2.851 13 H HA 0.587 5.143 4.556 0.000 0.000 0.372 13 H C -1.936 173.490 175.328 0.164 0.000 1.158 13 H CA -0.592 55.488 56.048 0.054 0.000 1.159 13 H CB 2.423 32.218 29.762 0.055 0.000 1.757 13 H HN 0.501 nan 8.280 nan 0.000 0.546 14 F N 1.261 120.872 119.950 -0.564 0.000 2.626 14 F HA 0.847 5.374 4.527 0.000 0.000 0.311 14 F C -1.753 173.733 175.800 -0.523 0.000 1.088 14 F CA -0.951 56.744 58.000 -0.509 0.000 0.949 14 F CB 1.638 40.540 39.000 -0.164 0.000 1.322 14 F HN 0.671 nan 8.300 nan 0.000 0.461 15 A N 0.996 123.771 122.820 -0.076 0.000 2.456 15 A HA 0.646 4.967 4.320 0.000 0.000 0.288 15 A C -1.255 176.357 177.584 0.047 0.000 1.042 15 A CA -0.688 51.263 52.037 -0.144 0.000 0.738 15 A CB 1.044 19.898 19.000 -0.244 0.000 1.266 15 A HN 0.784 nan 8.150 nan 0.000 0.407 16 T N 2.794 117.312 114.554 -0.059 0.000 2.738 16 T HA 0.464 4.814 4.350 0.000 0.000 0.298 16 T C -0.603 173.967 174.700 -0.217 0.000 0.962 16 T CA 0.253 62.348 62.100 -0.007 0.000 0.972 16 T CB -0.406 68.468 68.868 0.010 0.000 0.928 16 T HN 0.322 nan 8.240 nan 0.000 0.474 17 F N 3.146 123.019 119.950 -0.128 0.000 2.439 17 F HA 0.224 4.751 4.527 0.000 0.000 0.356 17 F C 1.725 177.352 175.800 -0.289 0.000 1.161 17 F CA -0.427 57.417 58.000 -0.260 0.000 1.151 17 F CB 0.490 39.191 39.000 -0.499 0.000 1.222 17 F HN 0.613 nan 8.300 nan 0.000 0.558 18 Q N 1.913 121.601 119.800 -0.185 0.000 2.061 18 Q HA -0.003 4.337 4.340 0.000 0.000 0.195 18 Q C 0.423 176.120 176.000 -0.504 0.000 0.967 18 Q CA 1.006 56.681 55.803 -0.214 0.000 0.829 18 Q CB 0.128 28.773 28.738 -0.155 0.000 0.900 18 Q HN 0.722 nan 8.270 nan 0.000 0.450 19 N N -2.041 116.225 118.700 -0.723 0.000 3.550 19 N HA 0.147 4.887 4.740 0.000 0.000 0.345 19 N C 0.199 175.152 175.510 -0.929 0.000 1.647 19 N CA -0.440 51.946 53.050 -1.107 0.000 0.737 19 N CB 0.189 38.413 38.487 -0.440 0.000 2.178 19 N HN -0.291 nan 8.380 nan 0.000 0.638 20 S N -1.545 113.907 115.700 -0.414 0.000 2.399 20 S HA -0.052 4.418 4.470 0.000 0.000 0.231 20 S C 0.803 175.393 174.600 -0.017 0.000 1.022 20 S CA 1.712 59.888 58.200 -0.040 0.000 0.983 20 S CB -0.662 62.572 63.200 0.055 0.000 0.803 20 S HN 0.823 nan 8.310 nan 0.000 0.480 21 T N -2.114 112.392 114.554 -0.080 0.000 3.339 21 T HA 0.456 4.806 4.350 0.000 0.000 0.292 21 T C -0.170 174.488 174.700 -0.070 0.000 1.012 21 T CA -0.387 61.688 62.100 -0.043 0.000 0.937 21 T CB 0.490 69.337 68.868 -0.035 0.000 1.164 21 T HN 0.058 nan 8.240 nan 0.000 0.509 22 S N 0.686 116.319 115.700 -0.112 0.000 2.706 22 S HA 0.610 5.080 4.470 0.000 0.000 0.270 22 S C -1.401 173.092 174.600 -0.179 0.000 1.163 22 S CA -0.507 57.612 58.200 -0.134 0.000 1.042 22 S CB 1.455 64.570 63.200 -0.142 0.000 1.079 22 S HN 0.720 nan 8.310 nan 0.000 0.474 23 V N 7.053 126.846 119.914 -0.202 0.000 2.623 23 V HA 0.620 4.740 4.120 0.000 0.000 0.304 23 V C -1.565 174.369 176.094 -0.268 0.000 1.054 23 V CA -0.840 61.251 62.300 -0.350 0.000 0.882 23 V CB 1.638 33.071 31.823 -0.649 0.000 1.002 23 V HN 0.875 nan 8.190 nan 0.000 0.424 24 L N 7.553 128.633 121.223 -0.238 0.000 2.257 24 L HA 0.675 5.015 4.340 0.000 0.000 0.290 24 L C 0.053 176.804 176.870 -0.197 0.000 1.044 24 L CA -0.647 54.099 54.840 -0.158 0.000 0.810 24 L CB 1.345 43.359 42.059 -0.076 0.000 1.193 24 L HN 0.623 nan 8.230 nan 0.000 0.425 25 V N 2.139 121.914 119.914 -0.233 0.000 2.850 25 V HA 1.027 5.147 4.120 0.000 0.000 0.315 25 V C 0.034 175.822 176.094 -0.511 0.000 1.064 25 V CA 0.012 62.101 62.300 -0.352 0.000 0.979 25 V CB 1.867 33.555 31.823 -0.224 0.000 1.039 25 V HN 0.776 nan 8.190 nan 0.000 0.452 26 G N 1.664 109.861 108.800 -1.005 0.000 2.692 26 G HA2 0.815 4.776 3.960 0.000 0.000 0.291 26 G HA3 0.815 4.776 3.960 0.000 0.000 0.291 26 G C -0.625 173.772 174.900 -0.838 0.000 1.423 26 G CA -0.351 44.133 45.100 -1.028 0.000 0.843 26 G HN 1.563 nan 8.290 nan 0.000 0.486 27 G N -0.902 107.687 108.800 -0.352 0.000 2.703 27 G HA2 0.634 4.594 3.960 0.000 0.000 0.294 27 G HA3 0.634 4.594 3.960 0.000 0.000 0.294 27 G C -1.874 173.015 174.900 -0.019 0.000 1.451 27 G CA -0.537 44.499 45.100 -0.106 0.000 0.869 27 G HN 0.728 nan 8.290 nan 0.000 0.516 28 L N 0.221 121.470 121.223 0.044 0.000 2.466 28 L HA 0.765 5.106 4.340 0.000 0.000 0.258 28 L C 0.058 176.953 176.870 0.043 0.000 0.973 28 L CA -0.949 53.919 54.840 0.047 0.000 0.826 28 L CB 2.590 44.726 42.059 0.128 0.000 1.372 28 L HN 0.843 nan 8.230 nan 0.000 0.409 29 G N 3.157 111.962 108.800 0.009 0.000 2.470 29 G HA2 0.719 4.679 3.960 0.000 0.000 0.320 29 G HA3 0.719 4.679 3.960 0.000 0.000 0.320 29 G C -1.434 173.524 174.900 0.098 0.000 1.245 29 G CA -0.331 44.797 45.100 0.047 0.000 0.935 29 G HN 0.357 nan 8.290 nan 0.000 0.476 30 L N 1.854 123.171 121.223 0.157 0.000 2.401 30 L HA 0.534 4.874 4.340 0.000 0.000 0.266 30 L C -0.546 176.470 176.870 0.242 0.000 0.991 30 L CA -0.861 54.094 54.840 0.192 0.000 0.818 30 L CB 2.797 44.970 42.059 0.191 0.000 1.321 30 L HN 0.269 nan 8.230 nan 0.000 0.413 31 L N 3.157 124.541 121.223 0.269 0.000 2.337 31 L HA 0.493 4.833 4.340 0.000 0.000 0.269 31 L C 0.776 177.818 176.870 0.286 0.000 1.018 31 L CA 0.340 55.367 54.840 0.311 0.000 0.876 31 L CB 0.466 42.756 42.059 0.384 0.000 1.236 31 L HN 0.949 nan 8.230 nan 0.000 0.436 32 G N 4.555 113.512 108.800 0.261 0.000 2.634 32 G HA2 -0.414 3.547 3.960 0.000 0.000 0.318 32 G HA3 -0.414 3.547 3.960 0.000 0.000 0.318 32 G C 0.353 175.388 174.900 0.225 0.000 1.207 32 G CA 0.699 45.935 45.100 0.227 0.000 0.987 32 G HN 0.836 nan 8.290 nan 0.000 0.547 33 D N 0.338 120.893 120.400 0.258 0.000 2.368 33 D HA 0.338 4.978 4.640 0.000 0.000 0.218 33 D C 0.713 177.176 176.300 0.272 0.000 1.112 33 D CA 0.197 54.362 54.000 0.276 0.000 0.834 33 D CB 0.109 41.125 40.800 0.360 0.000 0.953 33 D HN 0.530 nan 8.370 nan 0.000 0.505 34 V N 1.051 121.126 119.914 0.269 0.000 2.385 34 V HA 0.140 4.260 4.120 0.000 0.000 0.269 34 V C 0.531 176.753 176.094 0.214 0.000 1.043 34 V CA -0.812 61.631 62.300 0.239 0.000 0.906 34 V CB 0.872 32.865 31.823 0.283 0.000 0.995 34 V HN -0.028 nan 8.190 nan 0.000 0.467 35 K N 5.238 125.751 120.400 0.190 0.000 2.363 35 K HA 0.264 4.584 4.320 0.000 0.000 0.289 35 K C 0.953 177.662 176.600 0.182 0.000 1.063 35 K CA 0.067 56.482 56.287 0.212 0.000 0.967 35 K CB 0.639 33.313 32.500 0.291 0.000 0.987 35 K HN 0.626 nan 8.250 nan 0.000 0.473 36 M N 1.047 120.672 119.600 0.041 0.000 2.236 36 M HA 0.037 4.517 4.480 0.000 0.000 0.266 36 M C 1.043 177.121 176.300 -0.371 0.000 1.070 36 M CA 0.818 56.036 55.300 -0.137 0.000 1.137 36 M CB 0.199 32.731 32.600 -0.113 0.000 1.378 36 M HN 0.848 nan 8.290 nan 0.000 0.426 37 G N -0.649 107.827 108.800 -0.541 0.000 2.321 37 G HA2 0.410 4.370 3.960 0.000 0.000 0.296 37 G HA3 0.410 4.370 3.960 0.000 0.000 0.296 37 G C -1.599 172.864 174.900 -0.727 0.000 1.287 37 G CA -0.154 44.295 45.100 -1.085 0.000 0.846 37 G HN 0.320 nan 8.290 nan 0.000 0.508 38 S N -1.907 113.397 115.700 -0.661 0.000 2.636 38 S HA 0.703 5.173 4.470 0.000 0.000 0.268 38 S C -2.005 172.434 174.600 -0.268 0.000 1.159 38 S CA -0.682 57.325 58.200 -0.323 0.000 0.815 38 S CB 1.644 64.758 63.200 -0.144 0.000 1.130 38 S HN 1.636 nan 8.310 nan 0.000 0.471 39 L N 2.406 123.531 121.223 -0.163 0.000 2.272 39 L HA 0.501 4.842 4.340 0.000 0.000 0.289 39 L C -0.434 176.373 176.870 -0.104 0.000 1.032 39 L CA -0.129 54.628 54.840 -0.139 0.000 0.810 39 L CB 1.100 43.085 42.059 -0.122 0.000 1.205 39 L HN 0.852 nan 8.230 nan 0.000 0.422 40 D N 2.730 123.075 120.400 -0.092 0.000 2.363 40 D HA -0.036 4.604 4.640 0.000 0.000 0.263 40 D C 0.657 176.920 176.300 -0.062 0.000 1.258 40 D CA 0.367 54.332 54.000 -0.059 0.000 0.907 40 D CB 1.290 42.060 40.800 -0.050 0.000 1.107 40 D HN 0.645 nan 8.370 nan 0.000 0.495 41 S N 3.958 119.625 115.700 -0.056 0.000 2.469 41 S HA -0.100 4.370 4.470 0.000 0.000 0.238 41 S C 1.737 176.302 174.600 -0.058 0.000 0.998 41 S CA 0.452 58.610 58.200 -0.070 0.000 0.957 41 S CB 0.250 63.418 63.200 -0.053 0.000 0.764 41 S HN 0.472 nan 8.310 nan 0.000 0.514 42 R N 0.587 121.061 120.500 -0.042 0.000 2.064 42 R HA 0.015 4.355 4.340 0.000 0.000 0.221 42 R C 2.476 178.754 176.300 -0.037 0.000 1.136 42 R CA 1.845 57.923 56.100 -0.037 0.000 0.980 42 R CB -0.819 29.465 30.300 -0.027 0.000 0.876 42 R HN 0.551 nan 8.270 nan 0.000 0.437 43 T N -4.114 110.419 114.554 -0.035 0.000 3.014 43 T HA 0.176 4.526 4.350 0.000 0.000 0.250 43 T C 1.252 175.931 174.700 -0.034 0.000 1.060 43 T CA 0.786 62.868 62.100 -0.030 0.000 1.040 43 T CB 0.746 69.599 68.868 -0.025 0.000 0.971 43 T HN 0.391 nan 8.240 nan 0.000 0.497 44 G N 1.785 110.557 108.800 -0.045 0.000 2.162 44 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 44 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 44 G C -0.187 174.684 174.900 -0.048 0.000 0.976 44 G CA 0.074 45.145 45.100 -0.048 0.000 0.655 44 G HN 0.743 nan 8.290 nan 0.000 0.533 45 N N -0.347 118.323 118.700 -0.049 0.000 2.513 45 N HA 0.570 5.310 4.740 0.000 0.000 0.274 45 N C 0.074 175.517 175.510 -0.111 0.000 1.189 45 N CA -0.745 52.273 53.050 -0.054 0.000 0.975 45 N CB 0.984 39.452 38.487 -0.032 0.000 1.157 45 N HN 0.117 nan 8.380 nan 0.000 0.465 46 I N 1.441 121.915 120.570 -0.160 0.000 2.529 46 I HA 0.064 4.235 4.170 0.000 0.000 0.284 46 I C 0.656 176.515 176.117 -0.430 0.000 1.082 46 I CA 0.279 61.371 61.300 -0.346 0.000 1.406 46 I CB 0.353 38.062 38.000 -0.486 0.000 1.405 46 I HN 0.323 nan 8.210 nan 0.000 0.548 47 R N 5.454 125.655 120.500 -0.497 0.000 2.460 47 R HA 0.465 4.805 4.340 0.000 0.000 0.303 47 R C -1.508 174.352 176.300 -0.732 0.000 0.968 47 R CA -0.747 55.104 56.100 -0.415 0.000 0.889 47 R CB 1.211 31.378 30.300 -0.222 0.000 1.123 47 R HN 0.398 nan 8.270 nan 0.000 0.455 48 Y N 1.911 122.008 120.300 -0.338 0.000 2.334 48 Y HA 0.204 4.754 4.550 0.000 0.000 0.336 48 Y C 0.198 175.965 175.900 -0.222 0.000 0.960 48 Y CA -0.518 57.334 58.100 -0.414 0.000 1.164 48 Y CB 0.960 39.151 38.460 -0.448 0.000 1.155 48 Y HN 0.578 nan 8.280 nan 0.000 0.478 49 Y N 0.609 120.811 120.300 -0.164 0.000 2.503 49 Y HA 0.206 4.756 4.550 0.000 0.000 0.278 49 Y C 0.644 176.418 175.900 -0.209 0.000 1.111 49 Y CA -0.002 58.003 58.100 -0.158 0.000 1.270 49 Y CB 0.244 38.625 38.460 -0.132 0.000 1.063 49 Y HN 0.235 nan 8.280 nan 0.000 0.548 50 R N 1.301 121.670 120.500 -0.219 0.000 2.445 50 R HA 0.286 4.626 4.340 0.000 0.000 0.308 50 R C -1.945 174.038 176.300 -0.528 0.000 0.961 50 R CA -2.462 53.376 56.100 -0.436 0.000 0.862 50 R CB 0.470 30.265 30.300 -0.842 0.000 1.144 50 R HN -0.020 nan 8.270 nan 0.000 0.447 51 P HA -0.100 nan 4.420 nan 0.000 0.223 51 P C 0.940 178.162 177.300 -0.131 0.000 1.151 51 P CA 0.997 63.992 63.100 -0.176 0.000 0.787 51 P CB 0.050 31.722 31.700 -0.046 0.000 0.788 52 W N -1.112 120.158 121.300 -0.050 0.000 2.937 52 W HA 0.057 4.718 4.660 0.002 0.000 0.245 52 W C 0.893 177.380 176.519 -0.054 0.000 1.306 52 W CA -0.380 56.940 57.345 -0.041 0.000 1.470 52 W CB -1.224 28.217 29.460 -0.031 0.000 1.132 52 W HN -0.202 nan 8.180 nan 0.000 0.675 53 L N 2.092 122.989 121.223 -0.542 0.000 1.973 53 L HA -0.125 4.215 4.340 0.000 0.000 0.208 53 L C 2.860 179.698 176.870 -0.054 0.000 1.073 53 L CA 1.719 56.306 54.840 -0.422 0.000 0.746 53 L CB -1.506 40.156 42.059 -0.662 0.000 0.891 53 L HN -0.092 nan 8.230 nan 0.000 0.433 54 R N 0.041 120.316 120.500 -0.376 0.000 2.103 54 R HA -0.138 4.202 4.340 0.000 0.000 0.242 54 R C -0.569 175.788 176.300 0.094 0.000 1.142 54 R CA 1.532 57.403 56.100 -0.382 0.000 0.960 54 R CB -2.198 27.757 30.300 -0.576 0.000 0.858 54 R HN 0.432 nan 8.270 nan 0.000 0.439 55 P HA 0.048 nan 4.420 nan 0.000 0.249 55 P C 0.830 178.260 177.300 0.216 0.000 1.229 55 P CA 0.763 63.944 63.100 0.134 0.000 0.788 55 P CB 0.082 31.833 31.700 0.085 0.000 1.072 56 S N -1.233 114.663 115.700 0.326 0.000 2.453 56 S HA 0.020 4.491 4.470 0.000 0.000 0.231 56 S C 0.783 175.551 174.600 0.280 0.000 1.005 56 S CA 0.476 58.886 58.200 0.350 0.000 0.949 56 S CB -0.444 63.068 63.200 0.521 0.000 0.774 56 S HN -0.064 nan 8.310 nan 0.000 0.510 57 L N 1.658 123.061 121.223 0.301 0.000 2.371 57 L HA 0.686 5.026 4.340 0.000 0.000 0.262 57 L C -2.571 174.358 176.870 0.100 0.000 1.006 57 L CA -2.324 52.545 54.840 0.049 0.000 0.818 57 L CB 1.773 43.606 42.059 -0.376 0.000 1.354 57 L HN -0.023 nan 8.230 nan 0.000 0.415 58 P HA 0.159 nan 4.420 nan 0.000 0.274 58 P C 0.215 177.578 177.300 0.106 0.000 1.237 58 P CA -0.457 62.685 63.100 0.069 0.000 0.793 58 P CB 1.172 32.886 31.700 0.023 0.000 0.977 59 K N 2.060 122.547 120.400 0.146 0.000 2.089 59 K HA -0.144 4.177 4.320 0.000 0.000 0.210 59 K C 2.131 178.810 176.600 0.131 0.000 1.048 59 K CA 2.358 58.749 56.287 0.173 0.000 0.926 59 K CB -1.515 31.045 32.500 0.099 0.000 0.714 59 K HN 0.678 nan 8.250 nan 0.000 0.448 60 G N 0.229 109.066 108.800 0.061 0.000 2.422 60 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 60 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 60 G C 1.222 176.126 174.900 0.006 0.000 1.146 60 G CA 0.967 46.088 45.100 0.035 0.000 0.769 60 G HN 0.328 nan 8.290 nan 0.000 0.547 61 D N 0.127 120.493 120.400 -0.058 0.000 2.117 61 D HA -0.078 4.562 4.640 0.000 0.000 0.198 61 D C 2.117 178.311 176.300 -0.176 0.000 0.982 61 D CA 0.560 54.459 54.000 -0.167 0.000 0.828 61 D CB -0.354 40.267 40.800 -0.299 0.000 0.967 61 D HN 0.569 nan 8.370 nan 0.000 0.464 62 W N 1.675 122.997 121.300 0.038 0.000 2.338 62 W HA -0.159 4.501 4.660 0.000 0.000 0.304 62 W C 2.125 178.678 176.519 0.057 0.000 1.212 62 W CA 0.695 58.076 57.345 0.060 0.000 1.264 62 W CB -0.166 29.309 29.460 0.026 0.000 1.142 62 W HN -0.060 nan 8.180 nan 0.000 0.512 63 D N -0.234 120.307 120.400 0.236 0.000 2.123 63 D HA -0.198 4.442 4.640 0.000 0.000 0.196 63 D C 2.277 178.643 176.300 0.110 0.000 0.992 63 D CA 1.859 55.953 54.000 0.157 0.000 0.833 63 D CB -1.080 39.780 40.800 0.099 0.000 0.954 63 D HN 0.194 nan 8.370 nan 0.000 0.455 64 V N 0.474 120.426 119.914 0.064 0.000 2.548 64 V HA -0.142 3.978 4.120 0.000 0.000 0.249 64 V C 2.125 178.242 176.094 0.038 0.000 1.055 64 V CA 0.914 63.234 62.300 0.033 0.000 1.065 64 V CB -0.345 31.477 31.823 -0.002 0.000 0.681 64 V HN 0.095 nan 8.190 nan 0.000 0.462 65 I N 0.240 120.842 120.570 0.053 0.000 2.179 65 I HA -0.197 3.974 4.170 0.000 0.000 0.242 65 I C 2.749 178.944 176.117 0.131 0.000 1.088 65 I CA 2.183 63.531 61.300 0.080 0.000 1.357 65 I CB -0.479 37.579 38.000 0.097 0.000 1.051 65 I HN 0.384 nan 8.210 nan 0.000 0.409 66 E N 0.231 120.546 120.200 0.192 0.000 2.038 66 E HA -0.248 4.102 4.350 0.000 0.000 0.195 66 E C 2.286 178.935 176.600 0.083 0.000 1.000 66 E CA 1.738 58.221 56.400 0.138 0.000 0.803 66 E CB -0.231 29.563 29.700 0.156 0.000 0.750 66 E HN 0.329 nan 8.360 nan 0.000 0.448 67 S N 0.324 116.071 115.700 0.078 0.000 2.370 67 S HA -0.155 4.315 4.470 0.000 0.000 0.226 67 S C 2.168 176.801 174.600 0.055 0.000 1.033 67 S CA 1.589 59.824 58.200 0.058 0.000 1.011 67 S CB -0.090 63.140 63.200 0.051 0.000 0.852 67 S HN 0.103 nan 8.310 nan 0.000 0.457 68 S N 1.163 116.894 115.700 0.052 0.000 2.368 68 S HA 0.043 4.513 4.470 0.000 0.000 0.224 68 S C 1.737 176.378 174.600 0.068 0.000 1.029 68 S CA 1.319 59.549 58.200 0.051 0.000 0.988 68 S CB -0.421 62.791 63.200 0.021 0.000 0.838 68 S HN 0.532 nan 8.310 nan 0.000 0.462 69 I N 1.513 122.113 120.570 0.049 0.000 2.127 69 I HA -0.254 3.916 4.170 0.000 0.000 0.241 69 I C 2.382 178.548 176.117 0.081 0.000 1.075 69 I CA 1.358 62.685 61.300 0.046 0.000 1.334 69 I CB -0.322 37.685 38.000 0.011 0.000 1.040 69 I HN 0.212 nan 8.210 nan 0.000 0.405 70 K N 0.492 120.926 120.400 0.056 0.000 2.103 70 K HA -0.134 4.186 4.320 0.000 0.000 0.207 70 K C 2.228 178.863 176.600 0.060 0.000 1.048 70 K CA 1.772 58.087 56.287 0.046 0.000 0.930 70 K CB -0.169 32.349 32.500 0.032 0.000 0.716 70 K HN 0.253 nan 8.250 nan 0.000 0.444 71 S N 0.393 116.137 115.700 0.075 0.000 2.383 71 S HA -0.160 4.311 4.470 0.000 0.000 0.227 71 S C 1.695 176.348 174.600 0.089 0.000 1.026 71 S CA 0.905 59.149 58.200 0.072 0.000 0.981 71 S CB -0.402 62.841 63.200 0.072 0.000 0.818 71 S HN 0.346 nan 8.310 nan 0.000 0.472 72 Y N 2.897 123.206 120.300 0.015 0.000 2.097 72 Y HA -0.233 4.318 4.550 0.001 0.000 0.282 72 Y C 2.262 178.175 175.900 0.022 0.000 1.152 72 Y CA 1.470 59.585 58.100 0.025 0.000 1.136 72 Y CB -0.787 37.656 38.460 -0.028 0.000 0.975 72 Y HN 0.013 nan 8.280 nan 0.000 0.498 73 V N 1.251 121.174 119.914 0.016 0.000 2.233 73 V HA -0.362 3.758 4.120 0.000 0.000 0.247 73 V C 2.594 178.682 176.094 -0.010 0.000 1.050 73 V CA 2.477 64.732 62.300 -0.074 0.000 1.010 73 V CB -0.856 30.975 31.823 0.013 0.000 0.637 73 V HN 0.437 nan 8.190 nan 0.000 0.444 74 R N 0.066 120.575 120.500 0.015 0.000 2.083 74 R HA -0.211 4.129 4.340 0.000 0.000 0.237 74 R C 1.995 178.319 176.300 0.041 0.000 1.137 74 R CA 2.345 58.465 56.100 0.033 0.000 0.951 74 R CB -0.420 29.896 30.300 0.027 0.000 0.851 74 R HN 0.546 nan 8.270 nan 0.000 0.434 75 D N -0.260 120.146 120.400 0.009 0.000 2.183 75 D HA -0.151 4.489 4.640 0.000 0.000 0.203 75 D C 1.583 177.869 176.300 -0.023 0.000 0.969 75 D CA 0.878 54.876 54.000 -0.005 0.000 0.842 75 D CB -0.356 40.435 40.800 -0.015 0.000 0.957 75 D HN 0.235 nan 8.370 nan 0.000 0.484 76 F N 1.666 121.474 119.950 -0.236 0.000 2.069 76 F HA -0.268 4.259 4.527 0.000 0.000 0.298 76 F C 2.440 178.235 175.800 -0.009 0.000 1.113 76 F CA 1.418 59.276 58.000 -0.237 0.000 1.214 76 F CB 0.091 38.835 39.000 -0.426 0.000 0.978 76 F HN -0.146 nan 8.300 nan 0.000 0.474 77 S N 0.196 116.138 115.700 0.404 0.000 2.368 77 S HA -0.161 4.309 4.470 0.000 0.000 0.225 77 S C 1.889 176.680 174.600 0.319 0.000 1.030 77 S CA 1.122 59.626 58.200 0.507 0.000 0.999 77 S CB -0.333 63.046 63.200 0.299 0.000 0.844 77 S HN 0.358 nan 8.310 nan 0.000 0.459 78 R N 0.740 121.333 120.500 0.155 0.000 2.083 78 R HA -0.028 4.313 4.340 0.000 0.000 0.237 78 R C 2.268 178.591 176.300 0.039 0.000 1.137 78 R CA 1.205 57.355 56.100 0.084 0.000 0.951 78 R CB -0.644 29.683 30.300 0.046 0.000 0.851 78 R HN 0.353 nan 8.270 nan 0.000 0.434 79 L N 0.249 121.465 121.223 -0.013 0.000 2.046 79 L HA -0.184 4.157 4.340 0.000 0.000 0.208 79 L C 2.452 179.292 176.870 -0.049 0.000 1.077 79 L CA 0.995 55.822 54.840 -0.021 0.000 0.747 79 L CB -0.402 41.551 42.059 -0.177 0.000 0.896 79 L HN 0.044 nan 8.230 nan 0.000 0.432 80 V N -0.693 119.099 119.914 -0.204 0.000 2.295 80 V HA -0.279 3.841 4.120 0.000 0.000 0.246 80 V C 2.544 178.573 176.094 -0.107 0.000 1.049 80 V CA 1.567 63.674 62.300 -0.321 0.000 1.024 80 V CB -0.512 30.885 31.823 -0.710 0.000 0.648 80 V HN 0.487 nan 8.190 nan 0.000 0.447 81 Q N -0.986 118.839 119.800 0.042 0.000 2.170 81 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 81 Q C 2.122 178.130 176.000 0.014 0.000 0.976 81 Q CA 1.926 57.807 55.803 0.129 0.000 0.858 81 Q CB -0.391 28.469 28.738 0.204 0.000 0.907 81 Q HN 0.679 nan 8.270 nan 0.000 0.433 82 M N -0.895 118.654 119.600 -0.085 0.000 2.132 82 M HA -0.171 4.309 4.480 0.000 0.000 0.263 82 M C 0.663 176.720 176.300 -0.405 0.000 1.065 82 M CA 1.570 56.682 55.300 -0.313 0.000 1.122 82 M CB 0.150 32.434 32.600 -0.527 0.000 1.365 82 M HN 0.068 nan 8.290 nan 0.000 0.411 83 Y N -0.148 120.093 120.300 -0.098 0.000 2.531 83 Y HA 0.238 4.788 4.550 0.001 0.000 0.249 83 Y C 0.980 176.797 175.900 -0.139 0.000 1.168 83 Y CA -0.123 57.908 58.100 -0.116 0.000 1.226 83 Y CB -0.133 38.243 38.460 -0.140 0.000 1.177 83 Y HN 0.226 nan 8.280 nan 0.000 0.527 87 P HA 0.363 nan 4.420 nan 0.000 0.271 87 P C -0.771 176.626 177.300 0.162 0.000 1.218 87 P CA -0.044 63.059 63.100 0.006 0.000 0.780 87 P CB 0.728 32.465 31.700 0.063 0.000 0.901 88 Y N 1.836 122.310 120.300 0.289 0.000 2.326 88 Y HA 0.281 4.831 4.550 0.000 0.000 0.333 88 Y C -0.874 175.109 175.900 0.137 0.000 1.240 88 Y CA -1.449 56.770 58.100 0.199 0.000 1.365 88 Y CB -0.107 38.400 38.460 0.079 0.000 1.289 88 Y HN 0.369 nan 8.280 nan 0.000 0.548 89 P HA 0.419 nan 4.420 nan 0.000 0.281 89 P C -1.412 176.038 177.300 0.251 0.000 1.264 89 P CA -0.380 62.835 63.100 0.192 0.000 0.824 89 P CB 1.246 33.002 31.700 0.095 0.000 1.092 90 F N -1.703 118.420 119.950 0.288 0.000 2.686 90 F HA 0.627 5.154 4.527 0.000 0.000 0.311 90 F C -1.408 174.557 175.800 0.275 0.000 1.128 90 F CA -1.489 56.613 58.000 0.171 0.000 0.946 90 F CB 1.048 40.137 39.000 0.148 0.000 1.336 90 F HN 0.249 nan 8.300 nan 0.000 0.457 91 V N 1.513 121.625 119.914 0.329 0.000 2.656 91 V HA 0.741 4.861 4.120 0.000 0.000 0.307 91 V C -1.940 174.277 176.094 0.204 0.000 1.051 91 V CA -0.775 61.716 62.300 0.318 0.000 0.893 91 V CB 1.606 33.528 31.823 0.165 0.000 0.999 91 V HN 0.756 nan 8.190 nan 0.000 0.426 92 F N 3.942 124.185 119.950 0.488 0.000 2.492 92 F HA 0.759 5.286 4.527 0.000 0.000 0.327 92 F C 0.393 176.334 175.800 0.236 0.000 1.079 92 F CA -0.280 57.982 58.000 0.437 0.000 0.967 92 F CB 2.309 41.730 39.000 0.703 0.000 1.169 92 F HN 0.541 nan 8.300 nan 0.000 0.472 93 Q N 0.927 120.992 119.800 0.442 0.000 2.451 93 Q HA 0.725 5.065 4.340 0.000 0.000 0.281 93 Q C -1.450 174.833 176.000 0.470 0.000 1.099 93 Q CA -1.132 54.861 55.803 0.316 0.000 0.806 93 Q CB 2.728 31.620 28.738 0.258 0.000 1.419 93 Q HN 0.577 nan 8.270 nan 0.000 0.427 94 S N 0.392 116.381 115.700 0.482 0.000 2.570 94 S HA 0.704 5.174 4.470 0.000 0.000 0.286 94 S C -1.260 173.597 174.600 0.428 0.000 1.099 94 S CA -0.818 57.731 58.200 0.582 0.000 0.913 94 S CB 1.950 65.565 63.200 0.691 0.000 1.085 94 S HN 0.426 nan 8.310 nan 0.000 0.480 95 S N 1.709 117.672 115.700 0.438 0.000 2.733 95 S HA 0.699 5.169 4.470 0.000 0.000 0.294 95 S C -1.322 173.544 174.600 0.444 0.000 1.149 95 S CA -0.578 57.863 58.200 0.401 0.000 1.034 95 S CB -0.064 63.364 63.200 0.379 0.000 1.015 95 S HN 0.606 nan 8.310 nan 0.000 0.486 96 I N 3.875 124.555 120.570 0.183 0.000 2.533 96 I HA 0.799 4.970 4.170 0.000 0.000 0.290 96 I C 0.486 176.305 176.117 -0.497 0.000 1.056 96 I CA -0.586 60.573 61.300 -0.236 0.000 1.057 96 I CB 2.195 39.819 38.000 -0.628 0.000 1.240 96 I HN 0.811 nan 8.210 nan 0.000 0.423 97 G N 3.823 111.904 108.800 -1.198 0.000 2.325 97 G HA2 0.533 4.494 3.960 0.000 0.000 0.295 97 G HA3 0.533 4.494 3.960 0.000 0.000 0.295 97 G C -1.694 172.517 174.900 -1.148 0.000 1.274 97 G CA -0.301 44.098 45.100 -1.168 0.000 0.857 97 G HN 0.900 nan 8.290 nan 0.000 0.499 98 c N -1.488 116.812 118.600 -0.501 0.000 3.173 98 c HA 0.929 5.499 4.570 0.000 0.000 0.310 98 c C -0.851 173.307 174.090 0.112 0.000 1.306 98 c CA -0.876 55.363 56.329 -0.150 0.000 1.426 98 c CB 1.378 43.817 42.510 -0.119 0.000 1.800 98 c HN 1.168 nan 8.230 nan 0.000 0.470 99 E N 0.904 121.204 120.200 0.167 0.000 2.292 99 E HA 0.643 4.994 4.350 0.000 0.000 0.272 99 E C -2.039 174.631 176.600 0.117 0.000 0.881 99 E CA -0.625 55.882 56.400 0.179 0.000 0.754 99 E CB 1.957 31.783 29.700 0.211 0.000 1.201 99 E HN 0.845 nan 8.360 nan 0.000 0.425 100 L N 4.166 125.458 121.223 0.115 0.000 2.316 100 L HA 0.356 4.697 4.340 0.000 0.000 0.280 100 L C -0.461 176.458 176.870 0.082 0.000 1.006 100 L CA -0.635 54.260 54.840 0.092 0.000 0.836 100 L CB 1.592 43.711 42.059 0.101 0.000 1.221 100 L HN 0.715 nan 8.230 nan 0.000 0.418 101 Q N 0.551 120.383 119.800 0.054 0.000 2.443 101 Q HA 0.050 4.390 4.340 0.000 0.000 0.232 101 Q C 1.351 177.373 176.000 0.037 0.000 1.026 101 Q CA 0.521 56.342 55.803 0.030 0.000 0.924 101 Q CB 1.365 30.116 28.738 0.022 0.000 1.256 101 Q HN 0.747 nan 8.270 nan 0.000 0.519 102 S N 0.815 116.528 115.700 0.022 0.000 2.382 102 S HA -0.213 4.258 4.470 0.000 0.000 0.228 102 S C 1.241 175.857 174.600 0.026 0.000 1.027 102 S CA 1.524 59.742 58.200 0.030 0.000 0.991 102 S CB -0.451 62.758 63.200 0.014 0.000 0.823 102 S HN 0.791 nan 8.310 nan 0.000 0.469 103 N N 1.851 120.562 118.700 0.018 0.000 2.512 103 N HA 0.178 4.918 4.740 0.000 0.000 0.183 103 N C 1.328 176.848 175.510 0.017 0.000 1.073 103 N CA 1.167 54.225 53.050 0.014 0.000 0.911 103 N CB -0.839 37.654 38.487 0.010 0.000 0.964 103 N HN 0.780 nan 8.380 nan 0.000 0.447 104 G N -2.134 106.679 108.800 0.023 0.000 2.192 104 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 104 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 104 G C -0.131 174.783 174.900 0.023 0.000 0.999 104 G CA 0.040 45.154 45.100 0.023 0.000 0.659 104 G HN 0.413 nan 8.290 nan 0.000 0.503 105 T N 1.674 116.242 114.554 0.024 0.000 2.817 105 T HA 0.465 4.815 4.350 0.000 0.000 0.295 105 T C 0.727 175.449 174.700 0.036 0.000 0.958 105 T CA 0.468 62.584 62.100 0.026 0.000 1.157 105 T CB 0.608 69.490 68.868 0.023 0.000 0.898 105 T HN 0.298 nan 8.240 nan 0.000 0.536 106 I N 4.126 124.717 120.570 0.034 0.000 2.331 106 I HA 0.406 4.577 4.170 0.000 0.000 0.292 106 I C 0.615 176.766 176.117 0.057 0.000 0.998 106 I CA -0.510 60.815 61.300 0.042 0.000 1.267 106 I CB 1.005 39.020 38.000 0.026 0.000 1.386 106 I HN 0.347 nan 8.210 nan 0.000 0.476 107 R N 4.765 125.316 120.500 0.085 0.000 2.494 107 R HA 0.598 4.939 4.340 0.000 0.000 0.305 107 R C -0.741 175.650 176.300 0.152 0.000 0.959 107 R CA -0.397 55.775 56.100 0.121 0.000 0.864 107 R CB 1.677 32.062 30.300 0.141 0.000 1.159 107 R HN 0.781 nan 8.270 nan 0.000 0.446 108 T N 0.759 115.399 114.554 0.143 0.000 2.932 108 T HA 0.730 5.080 4.350 0.000 0.000 0.289 108 T C -0.528 174.310 174.700 0.231 0.000 1.039 108 T CA -0.739 61.405 62.100 0.073 0.000 1.024 108 T CB 1.222 70.106 68.868 0.027 0.000 1.090 108 T HN 0.453 nan 8.240 nan 0.000 0.496 109 F N -0.652 119.365 119.950 0.112 0.000 2.628 109 F HA 0.770 5.297 4.527 0.000 0.000 0.309 109 F C -1.568 174.380 175.800 0.246 0.000 1.108 109 F CA -2.130 55.972 58.000 0.170 0.000 0.971 109 F CB 1.596 40.684 39.000 0.147 0.000 1.279 109 F HN 0.796 nan 8.300 nan 0.000 0.441 110 F N 3.333 123.460 119.950 0.294 0.000 3.164 110 F HA 0.368 4.895 4.527 0.000 0.000 0.375 110 F C -1.765 174.274 175.800 0.399 0.000 1.257 110 F CA -0.460 57.693 58.000 0.254 0.000 1.171 110 F CB 0.721 39.750 39.000 0.048 0.000 1.588 110 F HN 0.651 nan 8.300 nan 0.000 0.604 111 D N 6.915 127.807 120.400 0.820 0.000 2.457 111 D HA 0.527 5.167 4.640 0.000 0.000 0.240 111 D C -0.602 176.118 176.300 0.700 0.000 1.041 111 D CA -0.387 53.993 54.000 0.634 0.000 0.861 111 D CB 3.544 44.618 40.800 0.457 0.000 1.394 111 D HN 0.382 nan 8.370 nan 0.000 0.473 112 I N 1.300 122.260 120.570 0.651 0.000 2.433 112 I HA 0.450 4.621 4.170 0.000 0.000 0.292 112 I C -0.036 176.466 176.117 0.641 0.000 1.001 112 I CA -0.654 61.079 61.300 0.722 0.000 1.119 112 I CB 1.913 40.391 38.000 0.797 0.000 1.289 112 I HN 0.306 nan 8.210 nan 0.000 0.438 113 A N 5.719 128.871 122.820 0.553 0.000 2.320 113 A HA 0.747 5.067 4.320 0.000 0.000 0.334 113 A C -1.611 176.142 177.584 0.281 0.000 1.147 113 A CA -0.346 51.931 52.037 0.399 0.000 0.820 113 A CB 1.219 20.376 19.000 0.261 0.000 1.218 113 A HN 0.647 nan 8.150 nan 0.000 0.482 114 Y N 0.372 120.604 120.300 -0.113 0.000 2.421 114 Y HA 0.395 4.946 4.550 0.000 0.000 0.339 114 Y C 0.088 175.809 175.900 -0.299 0.000 0.996 114 Y CA -0.660 57.068 58.100 -0.620 0.000 1.046 114 Y CB 1.340 39.067 38.460 -1.222 0.000 1.226 114 Y HN 0.963 nan 8.280 nan 0.000 0.445 115 E N 4.087 123.788 120.200 -0.830 0.000 2.269 115 E HA -0.272 4.078 4.350 0.000 0.000 0.223 115 E C 0.997 177.456 176.600 -0.236 0.000 1.244 115 E CA 1.122 57.184 56.400 -0.565 0.000 0.713 115 E CB -1.581 27.684 29.700 -0.726 0.000 1.178 115 E HN 1.408 nan 8.360 nan 0.000 0.370 116 G N -0.231 108.493 108.800 -0.127 0.000 2.168 116 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 116 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 116 G C 0.088 174.997 174.900 0.014 0.000 0.977 116 G CA 0.923 46.001 45.100 -0.036 0.000 0.659 116 G HN 0.291 nan 8.290 nan 0.000 0.533 117 Q N -0.102 119.722 119.800 0.041 0.000 2.372 117 Q HA 0.338 4.678 4.340 0.000 0.000 0.273 117 Q C -0.171 175.951 176.000 0.203 0.000 1.078 117 Q CA -1.123 54.744 55.803 0.107 0.000 0.806 117 Q CB 1.079 29.875 28.738 0.096 0.000 1.332 117 Q HN 0.220 nan 8.270 nan 0.000 0.435 118 N N 1.492 120.316 118.700 0.207 0.000 2.030 118 N HA -0.140 4.600 4.740 0.000 0.000 0.292 118 N C -0.027 175.689 175.510 0.344 0.000 1.315 118 N CA 0.627 53.833 53.050 0.260 0.000 0.810 118 N CB 0.180 38.779 38.487 0.186 0.000 1.048 118 N HN 0.621 nan 8.380 nan 0.000 0.492 119 F N 2.215 122.296 119.950 0.217 0.000 2.658 119 F HA 0.384 4.911 4.527 0.000 0.000 0.293 119 F C -0.543 175.365 175.800 0.180 0.000 0.986 119 F CA -0.023 58.100 58.000 0.205 0.000 1.182 119 F CB 0.485 39.649 39.000 0.273 0.000 0.965 119 F HN 0.310 nan 8.300 nan 0.000 0.659 120 L N 1.387 122.768 121.223 0.264 0.000 2.445 120 L HA 0.519 4.859 4.340 0.000 0.000 0.262 120 L C -1.011 176.081 176.870 0.369 0.000 0.974 120 L CA -0.705 54.244 54.840 0.182 0.000 0.822 120 L CB 2.106 44.240 42.059 0.125 0.000 1.339 120 L HN 0.145 nan 8.230 nan 0.000 0.409 121 R N 2.616 123.324 120.500 0.347 0.000 2.574 121 R HA 0.458 4.799 4.340 0.000 0.000 0.288 121 R C -1.618 174.770 176.300 0.146 0.000 1.004 121 R CA -0.577 55.699 56.100 0.292 0.000 0.895 121 R CB 1.321 31.734 30.300 0.189 0.000 1.191 121 R HN 0.443 nan 8.270 nan 0.000 0.444 122 F N 3.569 123.378 119.950 -0.236 0.000 2.443 122 F HA 0.261 4.788 4.527 0.000 0.000 0.353 122 F C -0.004 175.612 175.800 -0.306 0.000 1.101 122 F CA 0.015 57.615 58.000 -0.668 0.000 1.226 122 F CB 0.827 39.313 39.000 -0.856 0.000 1.140 122 F HN 0.463 nan 8.300 nan 0.000 0.557 123 N N 6.410 124.536 118.700 -0.956 0.000 2.469 123 N HA 0.087 4.827 4.740 0.000 0.000 0.253 123 N C 0.529 175.582 175.510 -0.762 0.000 0.970 123 N CA -0.341 52.357 53.050 -0.588 0.000 0.940 123 N CB 1.212 39.430 38.487 -0.449 0.000 1.128 123 N HN 0.834 nan 8.380 nan 0.000 0.503 124 L N 4.216 125.270 121.223 -0.280 0.000 2.005 124 L HA -0.027 4.313 4.340 0.000 0.000 0.207 124 L C 1.295 178.104 176.870 -0.101 0.000 1.072 124 L CA 1.908 56.720 54.840 -0.048 0.000 0.744 124 L CB -0.336 41.778 42.059 0.091 0.000 0.895 124 L HN 0.477 nan 8.230 nan 0.000 0.433 125 D N -0.044 120.294 120.400 -0.102 0.000 2.123 125 D HA -0.143 4.497 4.640 0.000 0.000 0.196 125 D C 2.053 178.287 176.300 -0.110 0.000 0.992 125 D CA 1.639 55.592 54.000 -0.078 0.000 0.833 125 D CB -0.178 40.585 40.800 -0.062 0.000 0.954 125 D HN 0.517 nan 8.370 nan 0.000 0.455 126 A N -0.457 122.254 122.820 -0.181 0.000 2.178 126 A HA 0.385 4.705 4.320 0.000 0.000 0.211 126 A C 1.716 179.168 177.584 -0.219 0.000 1.157 126 A CA 1.036 52.967 52.037 -0.177 0.000 0.780 126 A CB -0.268 18.621 19.000 -0.186 0.000 0.828 126 A HN 0.251 nan 8.150 nan 0.000 0.476 127 G N -0.878 107.718 108.800 -0.339 0.000 2.273 127 G HA2 -0.173 3.788 3.960 0.000 0.000 0.280 127 G HA3 -0.173 3.788 3.960 0.000 0.000 0.280 127 G C 0.257 174.898 174.900 -0.431 0.000 1.047 127 G CA 0.937 45.854 45.100 -0.305 0.000 0.869 127 G HN 1.039 nan 8.290 nan 0.000 0.502 128 T N -1.797 112.308 114.554 -0.748 0.000 2.804 128 T HA 0.672 5.022 4.350 0.000 0.000 0.290 128 T C -1.225 172.986 174.700 -0.815 0.000 1.099 128 T CA -0.691 61.095 62.100 -0.522 0.000 1.011 128 T CB 0.942 69.677 68.868 -0.222 0.000 1.291 128 T HN 0.400 nan 8.240 nan 0.000 0.523 129 W N 1.812 122.960 121.300 -0.253 0.000 2.469 129 W HA 0.511 5.171 4.660 0.001 0.000 0.320 129 W C -0.533 175.875 176.519 -0.186 0.000 1.086 129 W CA -0.599 56.635 57.345 -0.185 0.000 1.211 129 W CB 0.823 30.210 29.460 -0.122 0.000 1.298 129 W HN 0.433 nan 8.180 nan 0.000 0.525 130 D N 2.311 122.746 120.400 0.058 0.000 2.232 130 D HA 0.041 4.681 4.640 0.000 0.000 0.242 130 D C -0.332 175.973 176.300 0.007 0.000 1.093 130 D CA -0.617 53.385 54.000 0.003 0.000 0.845 130 D CB 1.470 42.261 40.800 -0.015 0.000 1.124 130 D HN 0.395 nan 8.370 nan 0.000 0.467 131 Q N 2.275 122.034 119.800 -0.069 0.000 2.289 131 Q HA 0.018 4.358 4.340 0.000 0.000 0.273 131 Q C 0.233 176.195 176.000 -0.063 0.000 1.029 131 Q CA 0.063 55.787 55.803 -0.133 0.000 0.896 131 Q CB 0.630 29.276 28.738 -0.154 0.000 1.182 131 Q HN 0.328 nan 8.270 nan 0.000 0.385 132 M N 2.132 121.691 119.600 -0.068 0.000 2.337 132 M HA 0.173 4.653 4.480 0.000 0.000 0.256 132 M C -0.344 175.991 176.300 0.058 0.000 1.075 132 M CA 0.708 56.025 55.300 0.027 0.000 1.024 132 M CB 0.435 33.093 32.600 0.096 0.000 1.429 132 M HN 0.592 nan 8.290 nan 0.000 0.497 133 Q N -0.257 119.557 119.800 0.022 0.000 2.353 133 Q HA 0.252 4.593 4.340 0.000 0.000 0.268 133 Q C -0.333 175.720 176.000 0.088 0.000 1.045 133 Q CA -0.298 55.566 55.803 0.103 0.000 0.811 133 Q CB 2.315 31.170 28.738 0.196 0.000 1.305 133 Q HN 0.175 nan 8.270 nan 0.000 0.447 134 H N 3.641 122.727 119.070 0.028 0.000 2.768 134 H HA 0.133 4.689 4.556 0.000 0.000 0.219 134 H C -1.148 174.195 175.328 0.025 0.000 1.898 134 H CA -0.065 55.992 56.048 0.015 0.000 1.313 134 H CB -0.183 29.590 29.762 0.017 0.000 1.701 134 H HN 0.611 nan 8.280 nan 0.000 0.534 135 N N -1.210 117.430 118.700 -0.100 0.000 2.825 135 N HA -0.048 4.692 4.740 0.000 0.000 0.253 135 N C 0.308 175.771 175.510 -0.079 0.000 1.426 135 N CA -0.749 52.254 53.050 -0.078 0.000 0.851 135 N CB 0.977 39.485 38.487 0.034 0.000 1.470 135 N HN -0.097 nan 8.380 nan 0.000 0.517 136 Q N -0.626 119.140 119.800 -0.057 0.000 2.172 136 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 136 Q C 1.697 177.675 176.000 -0.038 0.000 0.964 136 Q CA 1.136 56.906 55.803 -0.054 0.000 0.855 136 Q CB -0.733 27.976 28.738 -0.048 0.000 0.918 136 Q HN 0.588 nan 8.270 nan 0.000 0.444 137 L N 0.379 121.595 121.223 -0.011 0.000 2.017 137 L HA -0.083 4.257 4.340 0.000 0.000 0.208 137 L C 2.420 179.315 176.870 0.042 0.000 1.073 137 L CA 2.329 57.176 54.840 0.013 0.000 0.745 137 L CB -0.918 41.116 42.059 -0.041 0.000 0.894 137 L HN 0.338 nan 8.230 nan 0.000 0.432 138 S N -1.033 114.645 115.700 -0.037 0.000 2.368 138 S HA -0.146 4.324 4.470 0.000 0.000 0.224 138 S C 2.163 176.552 174.600 -0.351 0.000 1.029 138 S CA 1.128 59.013 58.200 -0.525 0.000 0.988 138 S CB -0.431 62.508 63.200 -0.434 0.000 0.838 138 S HN 0.627 nan 8.310 nan 0.000 0.462 139 A N 1.563 124.280 122.820 -0.171 0.000 1.883 139 A HA -0.170 4.151 4.320 0.000 0.000 0.217 139 A C 2.137 179.719 177.584 -0.004 0.000 1.186 139 A CA 2.030 54.019 52.037 -0.080 0.000 0.624 139 A CB -0.786 18.213 19.000 -0.000 0.000 0.822 139 A HN 0.631 nan 8.150 nan 0.000 0.444 140 K N -0.419 119.962 120.400 -0.032 0.000 2.032 140 K HA -0.127 4.193 4.320 0.000 0.000 0.209 140 K C 2.213 178.741 176.600 -0.121 0.000 1.048 140 K CA 1.335 57.601 56.287 -0.034 0.000 0.927 140 K CB -0.383 32.084 32.500 -0.055 0.000 0.712 140 K HN 0.364 nan 8.250 nan 0.000 0.441 141 A N 1.692 124.404 122.820 -0.180 0.000 1.908 141 A HA -0.228 4.092 4.320 0.000 0.000 0.218 141 A C 2.104 179.479 177.584 -0.347 0.000 1.181 141 A CA 1.855 53.732 52.037 -0.267 0.000 0.627 141 A CB -0.644 18.226 19.000 -0.216 0.000 0.818 141 A HN 0.507 nan 8.150 nan 0.000 0.445 142 E N -0.183 119.811 120.200 -0.343 0.000 2.051 142 E HA -0.235 4.115 4.350 0.000 0.000 0.192 142 E C 1.792 178.197 176.600 -0.326 0.000 0.991 142 E CA 1.829 58.022 56.400 -0.345 0.000 0.799 142 E CB -0.346 29.127 29.700 -0.378 0.000 0.748 142 E HN 0.821 nan 8.360 nan 0.000 0.449 143 H N -0.182 118.789 119.070 -0.165 0.000 2.423 143 H HA -0.077 4.479 4.556 0.001 0.000 0.297 143 H C 1.897 177.123 175.328 -0.169 0.000 1.075 143 H CA 1.149 57.118 56.048 -0.132 0.000 1.342 143 H CB -0.007 29.686 29.762 -0.115 0.000 1.395 143 H HN 0.099 nan 8.280 nan 0.000 0.530 144 L N 0.073 121.206 121.223 -0.150 0.000 1.955 144 L HA -0.191 4.149 4.340 0.000 0.000 0.213 144 L C 1.881 178.602 176.870 -0.249 0.000 1.072 144 L CA 1.749 56.425 54.840 -0.272 0.000 0.755 144 L CB -0.434 41.342 42.059 -0.471 0.000 0.888 144 L HN 0.243 nan 8.230 nan 0.000 0.432 145 M N -0.649 118.739 119.600 -0.354 0.000 2.213 145 M HA -0.119 4.361 4.480 0.000 0.000 0.263 145 M C 2.350 178.608 176.300 -0.070 0.000 1.062 145 M CA 1.599 56.647 55.300 -0.420 0.000 1.105 145 M CB -1.767 30.158 32.600 -1.124 0.000 1.385 145 M HN 0.473 nan 8.290 nan 0.000 0.417 146 A N 0.561 123.374 122.820 -0.012 0.000 1.972 146 A HA -0.153 4.167 4.320 0.000 0.000 0.219 146 A C 1.911 179.538 177.584 0.071 0.000 1.169 146 A CA 1.590 53.685 52.037 0.097 0.000 0.635 146 A CB -0.733 18.281 19.000 0.024 0.000 0.810 146 A HN 0.450 nan 8.150 nan 0.000 0.446 147 N N 0.261 118.973 118.700 0.020 0.000 2.512 147 N HA 0.048 4.788 4.740 0.000 0.000 0.183 147 N C 0.676 176.206 175.510 0.034 0.000 1.073 147 N CA 0.938 53.998 53.050 0.018 0.000 0.911 147 N CB -0.307 38.172 38.487 -0.013 0.000 0.964 147 N HN 0.394 nan 8.380 nan 0.000 0.447 148 A N 0.078 122.932 122.820 0.056 0.000 3.126 148 A HA 0.313 4.634 4.320 0.000 0.000 0.268 148 A C 1.251 178.912 177.584 0.127 0.000 1.605 148 A CA -0.420 51.665 52.037 0.080 0.000 1.305 148 A CB -0.313 18.730 19.000 0.071 0.000 1.160 148 A HN 0.114 nan 8.150 nan 0.000 0.609 149 S N 0.620 116.377 115.700 0.095 0.000 2.359 149 S HA -0.191 4.279 4.470 0.000 0.000 0.223 149 S C 2.004 176.664 174.600 0.099 0.000 1.039 149 S CA 2.395 60.650 58.200 0.093 0.000 1.042 149 S CB -0.441 62.795 63.200 0.060 0.000 0.915 149 S HN 0.722 nan 8.310 nan 0.000 0.439 150 T N 2.819 117.422 114.554 0.081 0.000 2.708 150 T HA -0.019 4.331 4.350 0.000 0.000 0.266 150 T C 1.833 176.588 174.700 0.091 0.000 1.037 150 T CA 1.281 63.425 62.100 0.073 0.000 1.146 150 T CB -0.582 68.319 68.868 0.056 0.000 0.865 150 T HN 0.243 nan 8.240 nan 0.000 0.435 151 L N 2.302 123.592 121.223 0.110 0.000 2.013 151 L HA -0.132 4.208 4.340 0.000 0.000 0.212 151 L C 1.915 178.887 176.870 0.171 0.000 1.073 151 L CA 1.827 56.749 54.840 0.137 0.000 0.753 151 L CB -0.923 41.230 42.059 0.156 0.000 0.890 151 L HN 0.112 nan 8.230 nan 0.000 0.432 152 N N 0.140 118.981 118.700 0.235 0.000 2.166 152 N HA -0.203 4.537 4.740 0.000 0.000 0.186 152 N C 1.737 177.388 175.510 0.235 0.000 1.019 152 N CA 1.763 55.000 53.050 0.311 0.000 0.856 152 N CB -0.306 38.407 38.487 0.376 0.000 0.993 152 N HN 0.583 nan 8.380 nan 0.000 0.426 153 E N 0.346 120.637 120.200 0.151 0.000 2.085 153 E HA -0.099 4.252 4.350 0.000 0.000 0.194 153 E C 1.992 178.638 176.600 0.075 0.000 0.994 153 E CA 0.901 57.363 56.400 0.104 0.000 0.801 153 E CB 0.007 29.750 29.700 0.070 0.000 0.743 153 E HN 0.077 nan 8.360 nan 0.000 0.453 154 V N 1.222 121.175 119.914 0.065 0.000 2.307 154 V HA -0.250 3.870 4.120 0.000 0.000 0.245 154 V C 2.232 178.327 176.094 0.002 0.000 1.045 154 V CA 1.526 63.847 62.300 0.034 0.000 1.024 154 V CB -0.408 31.440 31.823 0.041 0.000 0.651 154 V HN 0.255 nan 8.190 nan 0.000 0.449 155 I N -0.268 120.293 120.570 -0.015 0.000 2.248 155 I HA -0.361 3.809 4.170 0.000 0.000 0.248 155 I C 2.701 178.727 176.117 -0.151 0.000 1.107 155 I CA 1.715 62.921 61.300 -0.155 0.000 1.373 155 I CB -0.368 37.378 38.000 -0.424 0.000 1.055 155 I HN 0.384 nan 8.210 nan 0.000 0.418 156 Q N -0.219 119.582 119.800 0.003 0.000 2.084 156 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 156 Q C 2.418 178.431 176.000 0.022 0.000 0.978 156 Q CA 1.642 57.503 55.803 0.096 0.000 0.844 156 Q CB -0.111 28.714 28.738 0.145 0.000 0.898 156 Q HN 0.387 nan 8.270 nan 0.000 0.426 157 V N 0.506 120.421 119.914 0.001 0.000 2.427 157 V HA -0.216 3.905 4.120 0.000 0.000 0.248 157 V C 2.048 178.110 176.094 -0.052 0.000 1.051 157 V CA 1.045 63.333 62.300 -0.020 0.000 1.048 157 V CB -0.326 31.487 31.823 -0.017 0.000 0.666 157 V HN 0.317 nan 8.190 nan 0.000 0.456 158 L N -0.709 120.471 121.223 -0.072 0.000 2.046 158 L HA -0.123 4.217 4.340 0.000 0.000 0.208 158 L C 2.205 178.994 176.870 -0.135 0.000 1.077 158 L CA 1.871 56.646 54.840 -0.109 0.000 0.747 158 L CB -1.084 40.901 42.059 -0.124 0.000 0.896 158 L HN 0.254 nan 8.230 nan 0.000 0.432 159 L N -1.156 119.989 121.223 -0.130 0.000 2.044 159 L HA -0.171 4.169 4.340 0.000 0.000 0.205 159 L C 2.147 178.965 176.870 -0.087 0.000 1.075 159 L CA 1.225 55.985 54.840 -0.133 0.000 0.747 159 L CB -0.421 41.577 42.059 -0.102 0.000 0.903 159 L HN 0.285 nan 8.230 nan 0.000 0.435 160 N N -1.001 117.672 118.700 -0.045 0.000 2.376 160 N HA -0.121 4.619 4.740 0.000 0.000 0.177 160 N C 1.154 176.640 175.510 -0.041 0.000 1.024 160 N CA 0.962 53.995 53.050 -0.027 0.000 0.893 160 N CB 0.265 38.752 38.487 -0.000 0.000 0.980 160 N HN 0.255 nan 8.380 nan 0.000 0.439 161 D N -2.269 118.098 120.400 -0.054 0.000 3.194 161 D HA -0.014 4.626 4.640 0.000 0.000 0.290 161 D C 1.688 177.937 176.300 -0.085 0.000 1.280 161 D CA 1.011 54.976 54.000 -0.058 0.000 1.058 161 D CB -0.875 39.896 40.800 -0.048 0.000 1.241 161 D HN 0.175 nan 8.370 nan 0.000 0.421 162 T N -0.144 114.351 114.554 -0.099 0.000 2.857 162 T HA -0.121 4.230 4.350 0.000 0.000 0.266 162 T C 2.280 176.882 174.700 -0.164 0.000 1.048 162 T CA 1.543 63.566 62.100 -0.129 0.000 1.139 162 T CB -0.713 68.080 68.868 -0.125 0.000 0.874 162 T HN 0.171 nan 8.240 nan 0.000 0.455 163 c N 0.765 119.268 118.600 -0.161 0.000 2.413 163 c HA -0.017 4.554 4.570 0.000 0.000 0.277 163 c C 2.763 176.758 174.090 -0.157 0.000 1.228 163 c CA 1.095 57.317 56.329 -0.177 0.000 1.731 163 c CB -1.331 41.069 42.510 -0.185 0.000 2.042 163 c HN 0.509 nan 8.230 nan 0.000 0.468 164 V N 1.246 121.091 119.914 -0.116 0.000 2.295 164 V HA -0.177 3.943 4.120 0.000 0.000 0.246 164 V C 2.243 178.275 176.094 -0.103 0.000 1.049 164 V CA 2.505 64.754 62.300 -0.083 0.000 1.024 164 V CB -0.804 30.987 31.823 -0.053 0.000 0.648 164 V HN 0.508 nan 8.190 nan 0.000 0.447 165 D N 0.080 120.409 120.400 -0.118 0.000 2.123 165 D HA -0.150 4.491 4.640 0.000 0.000 0.196 165 D C 2.008 178.194 176.300 -0.190 0.000 0.992 165 D CA 1.480 55.403 54.000 -0.128 0.000 0.833 165 D CB -0.228 40.499 40.800 -0.122 0.000 0.954 165 D HN 0.418 nan 8.370 nan 0.000 0.455 166 I N 0.135 120.537 120.570 -0.280 0.000 2.353 166 I HA -0.184 3.986 4.170 0.000 0.000 0.248 166 I C 2.223 178.016 176.117 -0.540 0.000 1.119 166 I CA 0.219 61.211 61.300 -0.513 0.000 1.417 166 I CB -0.010 37.606 38.000 -0.639 0.000 1.078 166 I HN -0.004 nan 8.210 nan 0.000 0.421 167 L N 1.224 122.277 121.223 -0.284 0.000 2.012 167 L HA -0.200 4.141 4.340 0.000 0.000 0.210 167 L C 2.630 179.466 176.870 -0.057 0.000 1.073 167 L CA 1.851 56.626 54.840 -0.108 0.000 0.748 167 L CB -0.635 41.410 42.059 -0.024 0.000 0.891 167 L HN 0.105 nan 8.230 nan 0.000 0.431 168 R N -0.686 119.770 120.500 -0.073 0.000 2.091 168 R HA -0.178 4.162 4.340 0.000 0.000 0.238 168 R C 2.237 178.513 176.300 -0.040 0.000 1.136 168 R CA 1.715 57.784 56.100 -0.051 0.000 0.959 168 R CB -0.922 29.351 30.300 -0.045 0.000 0.856 168 R HN 0.414 nan 8.270 nan 0.000 0.437 169 L N 0.222 121.416 121.223 -0.047 0.000 2.056 169 L HA -0.087 4.254 4.340 0.000 0.000 0.207 169 L C 1.942 178.920 176.870 0.181 0.000 1.078 169 L CA 1.666 56.523 54.840 0.027 0.000 0.749 169 L CB -0.355 41.701 42.059 -0.005 0.000 0.901 169 L HN -0.057 nan 8.230 nan 0.000 0.433 170 F N 0.196 120.152 119.950 0.010 0.000 2.216 170 F HA -0.120 4.407 4.527 0.000 0.000 0.300 170 F C 2.414 178.064 175.800 -0.250 0.000 1.085 170 F CA 0.898 58.897 58.000 -0.003 0.000 1.326 170 F CB -1.053 38.065 39.000 0.197 0.000 1.027 170 F HN 0.113 nan 8.300 nan 0.000 0.497 171 I N -0.483 120.068 120.570 -0.032 0.000 2.208 171 I HA -0.311 3.859 4.170 0.000 0.000 0.245 171 I C 2.484 178.460 176.117 -0.234 0.000 1.097 171 I CA 1.094 62.253 61.300 -0.235 0.000 1.363 171 I CB -0.393 37.410 38.000 -0.328 0.000 1.051 171 I HN 0.076 nan 8.210 nan 0.000 0.413 172 Q N 0.531 120.243 119.800 -0.147 0.000 2.049 172 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 172 Q C 2.454 178.348 176.000 -0.176 0.000 0.971 172 Q CA 1.936 57.664 55.803 -0.124 0.000 0.833 172 Q CB -0.581 28.125 28.738 -0.054 0.000 0.896 172 Q HN 0.547 nan 8.270 nan 0.000 0.434 173 A N -0.053 122.660 122.820 -0.178 0.000 1.968 173 A HA 0.034 4.354 4.320 0.000 0.000 0.217 173 A C 1.929 179.063 177.584 -0.750 0.000 1.169 173 A CA 1.486 53.393 52.037 -0.215 0.000 0.638 173 A CB -0.507 18.558 19.000 0.109 0.000 0.812 173 A HN 0.387 nan 8.150 nan 0.000 0.446 174 G N 0.018 108.017 108.800 -1.337 0.000 3.434 174 G HA2 0.171 4.132 3.960 0.000 0.000 0.258 174 G HA3 0.171 4.132 3.960 0.000 0.000 0.258 174 G C 1.160 175.596 174.900 -0.773 0.000 1.128 174 G CA 0.511 44.413 45.100 -1.997 0.000 0.792 174 G HN 0.721 nan 8.290 nan 0.000 0.539 175 K N 0.326 120.444 120.400 -0.471 0.000 2.113 175 K HA -0.018 4.303 4.320 0.000 0.000 0.208 175 K C 2.383 178.899 176.600 -0.140 0.000 1.047 175 K CA 1.540 57.687 56.287 -0.233 0.000 0.928 175 K CB -0.385 32.021 32.500 -0.156 0.000 0.716 175 K HN 0.078 nan 8.250 nan 0.000 0.446 176 A N 1.806 124.537 122.820 -0.147 0.000 1.940 176 A HA -0.207 4.113 4.320 0.000 0.000 0.219 176 A C 1.624 179.207 177.584 -0.001 0.000 1.176 176 A CA 1.959 53.968 52.037 -0.047 0.000 0.631 176 A CB -0.511 18.477 19.000 -0.019 0.000 0.814 176 A HN 0.406 nan 8.150 nan 0.000 0.446 177 D N -0.461 119.931 120.400 -0.013 0.000 2.123 177 D HA -0.067 4.573 4.640 0.000 0.000 0.200 177 D C 1.740 178.117 176.300 0.128 0.000 0.976 177 D CA 0.767 54.816 54.000 0.082 0.000 0.831 177 D CB -0.269 40.646 40.800 0.192 0.000 0.974 177 D HN 0.250 nan 8.370 nan 0.000 0.469 178 L N 1.011 122.280 121.223 0.078 0.000 2.141 178 L HA -0.079 4.262 4.340 0.000 0.000 0.209 178 L C 1.808 178.786 176.870 0.180 0.000 1.094 178 L CA 1.536 56.465 54.840 0.149 0.000 0.763 178 L CB -0.547 41.552 42.059 0.067 0.000 0.908 178 L HN 0.071 nan 8.230 nan 0.000 0.437 179 E N -1.125 119.148 120.200 0.121 0.000 2.474 179 E HA 0.008 4.359 4.350 0.000 0.000 0.195 179 E C 0.675 177.367 176.600 0.152 0.000 1.039 179 E CA -0.313 56.158 56.400 0.118 0.000 0.881 179 E CB 0.254 29.993 29.700 0.064 0.000 0.970 179 E HN 0.254 nan 8.360 nan 0.000 0.486 180 R N 2.316 122.929 120.500 0.188 0.000 2.502 180 R HA -0.055 4.285 4.340 0.000 0.000 0.292 180 R C -0.458 176.043 176.300 0.334 0.000 0.998 180 R CA 0.777 56.993 56.100 0.194 0.000 1.056 180 R CB 0.300 30.657 30.300 0.095 0.000 0.939 180 R HN 0.001 nan 8.270 nan 0.000 0.411 181 Q N 2.679 122.632 119.800 0.254 0.000 2.377 181 Q HA 0.538 4.878 4.340 0.000 0.000 0.271 181 Q C -1.381 174.773 176.000 0.257 0.000 1.077 181 Q CA -1.210 54.781 55.803 0.312 0.000 0.820 181 Q CB 2.992 31.868 28.738 0.230 0.000 1.347 181 Q HN 0.352 nan 8.270 nan 0.000 0.444 182 V N 2.072 122.170 119.914 0.308 0.000 2.569 182 V HA 0.408 4.529 4.120 0.000 0.000 0.301 182 V C -2.443 173.760 176.094 0.182 0.000 1.044 182 V CA -1.944 60.476 62.300 0.200 0.000 0.874 182 V CB 1.809 33.726 31.823 0.156 0.000 1.002 182 V HN 0.669 nan 8.190 nan 0.000 0.424 183 P HA 0.286 nan 4.420 nan 0.000 0.275 183 P C -2.715 174.612 177.300 0.046 0.000 1.228 183 P CA -1.783 61.372 63.100 0.092 0.000 0.786 183 P CB 0.042 31.794 31.700 0.087 0.000 0.927 184 P HA 0.164 nan 4.420 nan 0.000 0.268 184 P C -0.464 176.856 177.300 0.034 0.000 1.205 184 P CA 0.495 63.606 63.100 0.018 0.000 0.771 184 P CB 0.432 32.045 31.700 -0.145 0.000 0.858 185 M N 1.814 121.454 119.600 0.067 0.000 2.364 185 M HA 0.663 5.143 4.480 0.000 0.000 0.334 185 M C -0.199 176.131 176.300 0.050 0.000 1.107 185 M CA -0.663 54.667 55.300 0.050 0.000 0.988 185 M CB 2.447 35.080 32.600 0.056 0.000 1.673 185 M HN 0.309 nan 8.290 nan 0.000 0.441 186 A N 2.243 125.081 122.820 0.031 0.000 2.414 186 A HA 0.894 5.215 4.320 0.000 0.000 0.306 186 A C -0.882 176.734 177.584 0.054 0.000 1.054 186 A CA -0.744 51.306 52.037 0.023 0.000 0.724 186 A CB 1.488 20.464 19.000 -0.039 0.000 1.267 186 A HN 0.798 nan 8.150 nan 0.000 0.418 187 V N -0.205 119.766 119.914 0.095 0.000 2.823 187 V HA 0.898 5.018 4.120 0.000 0.000 0.312 187 V C -0.695 175.502 176.094 0.173 0.000 1.072 187 V CA -0.786 61.611 62.300 0.160 0.000 0.937 187 V CB 1.394 33.355 31.823 0.229 0.000 1.013 187 V HN 0.718 nan 8.190 nan 0.000 0.430 188 V N 5.073 125.107 119.914 0.199 0.000 2.495 188 V HA 0.813 4.934 4.120 0.000 0.000 0.298 188 V C -0.377 175.929 176.094 0.354 0.000 1.031 188 V CA -0.259 62.143 62.300 0.170 0.000 0.871 188 V CB 1.153 33.085 31.823 0.182 0.000 0.988 188 V HN 1.087 nan 8.190 nan 0.000 0.432 189 F N 2.039 122.105 119.950 0.192 0.000 2.711 189 F HA 0.983 5.510 4.527 0.000 0.000 0.313 189 F C -0.346 175.488 175.800 0.056 0.000 1.141 189 F CA -1.332 56.787 58.000 0.199 0.000 0.941 189 F CB 1.426 40.513 39.000 0.145 0.000 1.349 189 F HN 0.592 nan 8.300 nan 0.000 0.464 190 A N 1.369 124.348 122.820 0.265 0.000 2.340 190 A HA 0.902 5.222 4.320 0.000 0.000 0.331 190 A C -0.871 176.805 177.584 0.153 0.000 1.140 190 A CA -1.041 50.989 52.037 -0.012 0.000 0.801 190 A CB 1.296 20.256 19.000 -0.067 0.000 1.234 190 A HN 0.838 nan 8.150 nan 0.000 0.469 191 R N 0.382 120.895 120.500 0.022 0.000 2.562 191 R HA 0.503 4.843 4.340 0.000 0.000 0.298 191 R C -0.151 176.149 176.300 0.002 0.000 0.961 191 R CA -0.501 55.638 56.100 0.065 0.000 0.881 191 R CB 1.860 32.204 30.300 0.073 0.000 1.159 191 R HN 0.755 nan 8.270 nan 0.000 0.450 192 T N 1.240 115.811 114.554 0.028 0.000 2.908 192 T HA 0.309 4.659 4.350 0.000 0.000 0.325 192 T C -0.300 174.391 174.700 -0.015 0.000 1.092 192 T CA 0.543 62.651 62.100 0.012 0.000 1.125 192 T CB 0.459 69.343 68.868 0.026 0.000 1.016 192 T HN 0.704 nan 8.240 nan 0.000 0.550 198 L N 1.321 122.461 121.223 -0.138 0.000 2.445 198 L HA 0.568 4.908 4.340 0.000 0.000 0.262 198 L C -1.786 174.905 176.870 -0.299 0.000 0.974 198 L CA -0.443 54.282 54.840 -0.191 0.000 0.822 198 L CB 2.105 44.039 42.059 -0.210 0.000 1.339 198 L HN 0.633 nan 8.230 nan 0.000 0.409 199 L N 4.358 125.412 121.223 -0.281 0.000 2.276 199 L HA 0.534 4.875 4.340 0.000 0.000 0.286 199 L C -1.031 175.568 176.870 -0.452 0.000 1.024 199 L CA -0.017 54.619 54.840 -0.339 0.000 0.826 199 L CB 0.704 42.632 42.059 -0.219 0.000 1.211 199 L HN 0.448 nan 8.230 nan 0.000 0.422 200 L N 5.753 126.579 121.223 -0.661 0.000 2.349 200 L HA 0.468 4.808 4.340 0.000 0.000 0.275 200 L C -0.575 176.029 176.870 -0.444 0.000 1.115 200 L CA -0.675 53.726 54.840 -0.731 0.000 0.820 200 L CB 1.306 42.695 42.059 -1.117 0.000 1.135 200 L HN 0.303 nan 8.230 nan 0.000 0.445 201 V N 2.458 122.162 119.914 -0.350 0.000 2.483 201 V HA 0.210 4.330 4.120 0.000 0.000 0.297 201 V C -0.372 175.606 176.094 -0.192 0.000 1.027 201 V CA -0.602 61.499 62.300 -0.332 0.000 0.855 201 V CB 1.957 33.247 31.823 -0.889 0.000 0.995 201 V HN 0.891 nan 8.190 nan 0.000 0.424 202 c N 6.959 125.582 118.600 0.039 0.000 2.255 202 c HA 0.648 5.218 4.570 0.000 0.000 0.326 202 c C 0.275 174.326 174.090 -0.064 0.000 1.258 202 c CA -0.562 55.682 56.329 -0.142 0.000 1.676 202 c CB -0.092 42.146 42.510 -0.454 0.000 2.314 202 c HN 0.998 nan 8.230 nan 0.000 0.509 203 R N 5.291 125.798 120.500 0.010 0.000 2.310 203 R HA 0.689 5.029 4.340 0.000 0.000 0.324 203 R C -1.616 174.737 176.300 0.089 0.000 0.955 203 R CA -0.306 55.854 56.100 0.099 0.000 0.830 203 R CB 1.084 31.523 30.300 0.231 0.000 1.154 203 R HN 0.637 nan 8.270 nan 0.000 0.458 204 V N 3.594 123.563 119.914 0.092 0.000 2.448 204 V HA 0.481 4.601 4.120 0.000 0.000 0.295 204 V C 0.112 176.356 176.094 0.250 0.000 1.025 204 V CA -0.619 61.746 62.300 0.108 0.000 0.859 204 V CB 1.596 33.410 31.823 -0.016 0.000 0.988 204 V HN 0.865 nan 8.190 nan 0.000 0.431 205 T N 1.763 116.455 114.554 0.230 0.000 2.831 205 T HA 0.547 4.897 4.350 0.000 0.000 0.287 205 T C 0.450 175.271 174.700 0.202 0.000 1.070 205 T CA 0.482 62.711 62.100 0.215 0.000 1.010 205 T CB 1.740 70.672 68.868 0.107 0.000 1.264 205 T HN 1.041 nan 8.240 nan 0.000 0.532 206 S N -0.722 115.014 115.700 0.059 0.000 3.084 206 S HA -0.143 4.327 4.470 0.000 0.000 0.277 206 S C -0.091 174.546 174.600 0.062 0.000 1.295 206 S CA 1.271 59.489 58.200 0.030 0.000 1.170 206 S CB -2.548 60.684 63.200 0.054 0.000 1.412 206 S HN 0.859 nan 8.310 nan 0.000 0.669 207 F N -0.045 119.913 119.950 0.013 0.000 2.379 207 F HA 0.823 5.350 4.527 0.000 0.000 0.332 207 F C -0.358 175.564 175.800 0.205 0.000 1.096 207 F CA -1.349 56.614 58.000 -0.061 0.000 1.105 207 F CB 0.491 39.264 39.000 -0.380 0.000 1.189 207 F HN 0.093 nan 8.300 nan 0.000 0.515 208 Y N 3.282 123.720 120.300 0.230 0.000 2.436 208 Y HA 0.459 5.009 4.550 0.000 0.000 0.327 208 Y C -2.899 173.282 175.900 0.468 0.000 1.138 208 Y CA -2.413 55.886 58.100 0.331 0.000 1.042 208 Y CB 2.324 40.890 38.460 0.176 0.000 1.302 208 Y HN 0.536 nan 8.280 nan 0.000 0.439 209 P HA 0.226 nan 4.420 nan 0.000 0.277 209 P C 0.136 177.428 177.300 -0.013 0.000 1.271 209 P CA -0.136 62.562 63.100 -0.670 0.000 0.795 209 P CB 1.212 32.611 31.700 -0.501 0.000 1.101 210 R N -0.109 120.256 120.500 -0.225 0.000 2.096 210 R HA -0.013 4.327 4.340 0.000 0.000 0.235 210 R C -1.146 175.175 176.300 0.035 0.000 1.127 210 R CA 1.046 56.963 56.100 -0.306 0.000 0.968 210 R CB -1.701 28.146 30.300 -0.755 0.000 0.861 210 R HN 0.497 nan 8.270 nan 0.000 0.440 211 P HA 0.098 nan 4.420 nan 0.000 0.271 211 P C -0.767 176.557 177.300 0.040 0.000 1.216 211 P CA 0.657 63.746 63.100 -0.019 0.000 0.771 211 P CB 0.913 32.568 31.700 -0.075 0.000 0.864 212 I N 0.803 121.359 120.570 -0.024 0.000 2.984 212 I HA 0.649 4.819 4.170 0.000 0.000 0.303 212 I C -1.709 174.340 176.117 -0.113 0.000 1.381 212 I CA -1.085 60.160 61.300 -0.092 0.000 0.988 212 I CB 1.991 39.750 38.000 -0.402 0.000 1.307 212 I HN 0.339 nan 8.210 nan 0.000 0.460 213 A N 5.830 128.577 122.820 -0.122 0.000 2.332 213 A HA 0.731 5.052 4.320 0.000 0.000 0.300 213 A C -1.676 175.827 177.584 -0.136 0.000 1.153 213 A CA -0.419 51.556 52.037 -0.105 0.000 0.764 213 A CB 1.330 20.285 19.000 -0.076 0.000 1.174 213 A HN 0.349 nan 8.150 nan 0.000 0.467 214 V N 3.308 123.137 119.914 -0.142 0.000 2.378 214 V HA 0.675 4.795 4.120 0.000 0.000 0.288 214 V C 0.343 176.338 176.094 -0.164 0.000 1.016 214 V CA 0.032 62.217 62.300 -0.191 0.000 0.840 214 V CB 1.410 33.108 31.823 -0.210 0.000 0.994 214 V HN 1.083 nan 8.190 nan 0.000 0.431 215 T N 0.519 114.959 114.554 -0.191 0.000 2.916 215 T HA 0.715 5.065 4.350 0.000 0.000 0.292 215 T C -1.146 173.434 174.700 -0.199 0.000 1.064 215 T CA -0.752 61.286 62.100 -0.103 0.000 1.011 215 T CB 1.816 70.664 68.868 -0.034 0.000 1.152 215 T HN 0.398 nan 8.240 nan 0.000 0.510 216 W N 0.550 121.844 121.300 -0.009 0.000 2.551 216 W HA 0.701 5.362 4.660 0.001 0.000 0.330 216 W C -0.708 175.832 176.519 0.035 0.000 1.063 216 W CA -1.036 56.322 57.345 0.020 0.000 1.222 216 W CB 1.581 31.055 29.460 0.024 0.000 1.349 216 W HN 0.506 nan 8.180 nan 0.000 0.536 217 L N 3.432 124.839 121.223 0.306 0.000 2.341 217 L HA 0.607 4.948 4.340 0.000 0.000 0.278 217 L C -0.072 176.896 176.870 0.163 0.000 1.005 217 L CA -1.189 53.756 54.840 0.175 0.000 0.818 217 L CB 1.768 43.879 42.059 0.087 0.000 1.259 217 L HN 0.382 nan 8.230 nan 0.000 0.418 218 R N 2.756 123.260 120.500 0.008 0.000 2.437 218 R HA 0.248 4.588 4.340 0.000 0.000 0.310 218 R C -0.700 175.480 176.300 -0.200 0.000 0.955 218 R CA -0.396 55.543 56.100 -0.269 0.000 0.851 218 R CB 0.952 31.062 30.300 -0.316 0.000 1.161 218 R HN 0.654 nan 8.270 nan 0.000 0.446 219 D N 3.641 123.925 120.400 -0.193 0.000 2.737 219 D HA -0.198 4.442 4.640 0.000 0.000 0.233 219 D C 0.752 177.030 176.300 -0.037 0.000 1.155 219 D CA 2.058 56.017 54.000 -0.069 0.000 0.667 219 D CB -1.034 39.754 40.800 -0.020 0.000 1.060 219 D HN 1.057 nan 8.370 nan 0.000 0.427 220 G N -0.885 107.899 108.800 -0.027 0.000 2.179 220 G HA2 -0.373 3.588 3.960 0.000 0.000 0.260 220 G HA3 -0.373 3.588 3.960 0.000 0.000 0.260 220 G C 0.304 175.201 174.900 -0.004 0.000 0.977 220 G CA 0.483 45.580 45.100 -0.006 0.000 0.641 220 G HN 0.568 nan 8.290 nan 0.000 0.533 221 R N 0.130 120.623 120.500 -0.012 0.000 2.740 221 R HA 0.514 4.854 4.340 0.000 0.000 0.282 221 R C -0.166 176.141 176.300 0.011 0.000 0.969 221 R CA -0.891 55.205 56.100 -0.007 0.000 0.918 221 R CB 1.667 31.955 30.300 -0.019 0.000 1.175 221 R HN 0.293 nan 8.270 nan 0.000 0.464 222 E N 2.078 122.289 120.200 0.018 0.000 2.417 222 E HA 0.017 4.367 4.350 0.000 0.000 0.261 222 E C -0.624 176.002 176.600 0.042 0.000 1.000 222 E CA -0.142 56.282 56.400 0.039 0.000 0.919 222 E CB 0.795 30.510 29.700 0.025 0.000 0.955 222 E HN 0.220 nan 8.360 nan 0.000 0.455 223 V N 8.447 128.412 119.914 0.083 0.000 2.439 223 V HA 0.121 4.241 4.120 0.000 0.000 0.271 223 V C -1.606 174.520 176.094 0.053 0.000 1.040 223 V CA -1.220 61.123 62.300 0.072 0.000 1.002 223 V CB 0.493 32.390 31.823 0.122 0.000 1.000 223 V HN 0.740 nan 8.190 nan 0.000 0.477 224 P HA 0.217 nan 4.420 nan 0.000 0.270 224 P C -2.615 174.693 177.300 0.014 0.000 1.223 224 P CA -1.129 61.980 63.100 0.014 0.000 0.785 224 P CB -0.241 31.459 31.700 0.001 0.000 0.923 225 P HA 0.185 nan 4.420 nan 0.000 0.272 225 P C -0.247 177.049 177.300 -0.007 0.000 1.223 225 P CA 0.163 63.267 63.100 0.006 0.000 0.784 225 P CB 0.400 32.103 31.700 0.006 0.000 0.923 226 S N 0.292 115.982 115.700 -0.016 0.000 2.643 226 S HA 0.433 4.904 4.470 0.000 0.000 0.266 226 S C -2.516 172.064 174.600 -0.033 0.000 1.130 226 S CA -0.971 57.215 58.200 -0.024 0.000 0.817 226 S CB 0.684 63.866 63.200 -0.030 0.000 1.107 226 S HN 0.097 nan 8.310 nan 0.000 0.471 227 P HA 0.116 nan 4.420 nan 0.000 0.221 227 P C 1.470 178.733 177.300 -0.063 0.000 1.145 227 P CA 1.598 64.673 63.100 -0.041 0.000 0.795 227 P CB -0.305 31.374 31.700 -0.035 0.000 0.775 228 A N -0.743 122.030 122.820 -0.077 0.000 2.019 228 A HA -0.082 4.238 4.320 0.000 0.000 0.219 228 A C 1.202 178.693 177.584 -0.155 0.000 1.164 228 A CA 0.674 52.639 52.037 -0.120 0.000 0.644 228 A CB -1.002 17.921 19.000 -0.130 0.000 0.805 228 A HN 0.270 nan 8.150 nan 0.000 0.449 229 L N 1.279 122.434 121.223 -0.113 0.000 2.277 229 L HA 0.385 4.725 4.340 0.000 0.000 0.284 229 L C -1.023 175.823 176.870 -0.039 0.000 1.028 229 L CA -0.398 54.381 54.840 -0.102 0.000 0.835 229 L CB 1.406 43.437 42.059 -0.047 0.000 1.215 229 L HN 0.090 nan 8.230 nan 0.000 0.425 230 S N 2.558 118.236 115.700 -0.035 0.000 2.442 230 S HA 0.335 4.805 4.470 0.000 0.000 0.297 230 S C -0.082 174.546 174.600 0.047 0.000 1.131 230 S CA -0.397 57.802 58.200 -0.001 0.000 1.092 230 S CB 1.515 64.705 63.200 -0.018 0.000 0.998 230 S HN 0.649 nan 8.310 nan 0.000 0.478 231 T N 2.725 117.307 114.554 0.046 0.000 2.829 231 T HA 0.605 4.955 4.350 0.000 0.000 0.282 231 T C 0.773 175.497 174.700 0.040 0.000 0.990 231 T CA -0.431 61.702 62.100 0.055 0.000 1.028 231 T CB 0.548 69.444 68.868 0.046 0.000 0.951 231 T HN 0.659 nan 8.240 nan 0.000 0.460 232 G N 2.288 111.116 108.800 0.047 0.000 2.553 232 G HA2 0.504 4.465 3.960 0.000 0.000 0.278 232 G HA3 0.504 4.465 3.960 0.000 0.000 0.278 232 G C 0.087 175.015 174.900 0.047 0.000 1.349 232 G CA -0.331 44.797 45.100 0.046 0.000 1.037 232 G HN 0.955 nan 8.290 nan 0.000 0.508 233 T N -2.556 112.029 114.554 0.052 0.000 2.902 233 T HA 0.506 4.856 4.350 0.000 0.000 0.283 233 T C 0.018 174.768 174.700 0.083 0.000 1.009 233 T CA -0.730 61.402 62.100 0.054 0.000 1.051 233 T CB 1.616 70.509 68.868 0.043 0.000 0.999 233 T HN 0.330 nan 8.240 nan 0.000 0.474 234 V N 3.495 123.464 119.914 0.091 0.000 2.655 234 V HA 0.237 4.357 4.120 0.000 0.000 0.300 234 V C 0.281 176.465 176.094 0.150 0.000 1.044 234 V CA -0.125 62.260 62.300 0.142 0.000 1.095 234 V CB 0.040 31.917 31.823 0.090 0.000 0.952 234 V HN 0.724 nan 8.190 nan 0.000 0.485 235 L N 7.340 128.671 121.223 0.180 0.000 2.346 235 L HA 0.569 4.909 4.340 0.000 0.000 0.274 235 L C -2.362 174.603 176.870 0.159 0.000 1.007 235 L CA -1.847 53.079 54.840 0.144 0.000 0.818 235 L CB 2.685 44.799 42.059 0.092 0.000 1.284 235 L HN 0.440 nan 8.230 nan 0.000 0.424 236 P HA 0.218 nan 4.420 nan 0.000 0.288 236 P C -1.426 175.796 177.300 -0.131 0.000 1.267 236 P CA -0.602 62.463 63.100 -0.059 0.000 0.815 236 P CB 1.152 32.831 31.700 -0.035 0.000 0.989 237 N N 0.780 119.329 118.700 -0.251 0.000 2.482 237 N HA 0.270 5.010 4.740 0.000 0.000 0.279 237 N C 1.292 176.686 175.510 -0.194 0.000 1.182 237 N CA -0.522 52.417 53.050 -0.186 0.000 0.969 237 N CB 1.034 39.409 38.487 -0.186 0.000 1.201 237 N HN 0.361 nan 8.380 nan 0.000 0.523 238 A N 0.281 123.019 122.820 -0.136 0.000 2.067 238 A HA -0.147 4.173 4.320 0.000 0.000 0.219 238 A C 0.899 178.396 177.584 -0.145 0.000 1.158 238 A CA 1.302 53.263 52.037 -0.127 0.000 0.661 238 A CB -0.354 18.589 19.000 -0.095 0.000 0.801 238 A HN 0.732 nan 8.150 nan 0.000 0.452 239 D N -1.155 119.153 120.400 -0.153 0.000 2.352 239 D HA 0.152 4.792 4.640 0.000 0.000 0.236 239 D C 0.433 176.607 176.300 -0.211 0.000 1.148 239 D CA -0.414 53.493 54.000 -0.156 0.000 0.844 239 D CB -0.415 40.311 40.800 -0.123 0.000 0.933 239 D HN 0.171 nan 8.370 nan 0.000 0.507 240 L N 0.245 121.313 121.223 -0.258 0.000 3.601 240 L HA -0.196 4.144 4.340 0.000 0.000 0.469 240 L C -0.520 176.127 176.870 -0.373 0.000 1.294 240 L CA 1.155 55.792 54.840 -0.338 0.000 0.829 240 L CB -2.134 39.749 42.059 -0.294 0.000 1.628 240 L HN 0.528 nan 8.230 nan 0.000 0.868 241 T N -2.569 111.734 114.554 -0.419 0.000 2.831 241 T HA 0.819 5.170 4.350 0.000 0.000 0.287 241 T C -0.396 173.894 174.700 -0.683 0.000 1.070 241 T CA -0.664 61.231 62.100 -0.343 0.000 1.010 241 T CB 1.925 70.684 68.868 -0.183 0.000 1.264 241 T HN 0.146 nan 8.240 nan 0.000 0.532 242 Y N -0.586 119.362 120.300 -0.586 0.000 2.605 242 Y HA 0.645 5.196 4.550 0.000 0.000 0.343 242 Y C 0.153 175.603 175.900 -0.751 0.000 1.036 242 Y CA -1.026 56.629 58.100 -0.741 0.000 1.065 242 Y CB 2.313 40.214 38.460 -0.931 0.000 1.288 242 Y HN 0.637 nan 8.280 nan 0.000 0.481 243 Q N 1.609 121.373 119.800 -0.061 0.000 2.423 243 Q HA 0.712 5.052 4.340 0.000 0.000 0.278 243 Q C -1.735 174.460 176.000 0.325 0.000 1.097 243 Q CA -1.073 54.849 55.803 0.199 0.000 0.809 243 Q CB 3.737 32.547 28.738 0.119 0.000 1.391 243 Q HN 0.566 nan 8.270 nan 0.000 0.428 244 L N 0.852 122.279 121.223 0.340 0.000 2.434 244 L HA 0.607 4.947 4.340 0.000 0.000 0.260 244 L C -1.462 175.487 176.870 0.131 0.000 0.983 244 L CA -0.638 54.332 54.840 0.218 0.000 0.820 244 L CB 2.569 44.739 42.059 0.185 0.000 1.361 244 L HN 0.569 nan 8.230 nan 0.000 0.410 245 R N 1.688 122.244 120.500 0.095 0.000 2.534 245 R HA 0.528 4.868 4.340 0.000 0.000 0.301 245 R C -1.189 175.149 176.300 0.063 0.000 0.961 245 R CA -0.575 55.567 56.100 0.070 0.000 0.871 245 R CB 2.284 32.630 30.300 0.076 0.000 1.170 245 R HN 0.500 nan 8.270 nan 0.000 0.446 246 S N 1.255 116.999 115.700 0.075 0.000 2.521 246 S HA 0.569 5.040 4.470 0.000 0.000 0.295 246 S C -0.599 174.174 174.600 0.288 0.000 1.098 246 S CA -0.453 57.845 58.200 0.163 0.000 0.999 246 S CB 1.546 64.825 63.200 0.131 0.000 1.034 246 S HN 0.638 nan 8.310 nan 0.000 0.483 247 T N 1.915 116.589 114.554 0.200 0.000 2.907 247 T HA 0.764 5.114 4.350 0.000 0.000 0.292 247 T C -1.231 173.294 174.700 -0.292 0.000 1.043 247 T CA -0.817 61.281 62.100 -0.005 0.000 1.003 247 T CB 1.467 70.270 68.868 -0.108 0.000 1.084 247 T HN 0.566 nan 8.240 nan 0.000 0.483 248 L N 2.393 123.180 121.223 -0.728 0.000 2.441 248 L HA 0.642 4.982 4.340 0.000 0.000 0.270 248 L C -1.436 175.012 176.870 -0.703 0.000 0.973 248 L CA -0.980 53.325 54.840 -0.893 0.000 0.842 248 L CB 1.693 42.789 42.059 -1.606 0.000 1.239 248 L HN 0.809 nan 8.230 nan 0.000 0.406 249 L N 6.848 127.794 121.223 -0.461 0.000 2.315 249 L HA 0.604 4.944 4.340 0.000 0.000 0.283 249 L C -0.415 176.238 176.870 -0.362 0.000 1.089 249 L CA 0.079 54.704 54.840 -0.358 0.000 0.833 249 L CB 0.989 42.910 42.059 -0.230 0.000 1.170 249 L HN 0.497 nan 8.230 nan 0.000 0.442 250 V N 1.616 121.294 119.914 -0.393 0.000 2.864 250 V HA 0.748 4.868 4.120 0.000 0.000 0.314 250 V C -0.148 175.843 176.094 -0.172 0.000 1.073 250 V CA -0.638 61.458 62.300 -0.341 0.000 0.956 250 V CB 1.916 33.367 31.823 -0.619 0.000 1.023 250 V HN 0.714 nan 8.190 nan 0.000 0.435 251 S N 4.413 120.082 115.700 -0.052 0.000 2.423 251 S HA 0.439 4.909 4.470 0.000 0.000 0.317 251 S C -1.681 172.960 174.600 0.069 0.000 1.065 251 S CA -0.932 57.270 58.200 0.003 0.000 1.111 251 S CB 1.360 64.573 63.200 0.022 0.000 0.968 251 S HN 0.858 nan 8.310 nan 0.000 0.474 252 P HA -0.221 nan 4.420 nan 0.000 0.218 252 P C 1.548 178.920 177.300 0.120 0.000 1.148 252 P CA 1.077 64.269 63.100 0.154 0.000 0.822 252 P CB 0.112 31.910 31.700 0.163 0.000 0.784 253 Q N 0.127 119.971 119.800 0.073 0.000 2.515 253 Q HA -0.168 4.172 4.340 0.000 0.000 0.215 253 Q C 0.844 176.861 176.000 0.029 0.000 0.983 253 Q CA 1.423 57.252 55.803 0.044 0.000 0.905 253 Q CB -0.993 27.763 28.738 0.031 0.000 0.961 253 Q HN 0.291 nan 8.270 nan 0.000 0.503 254 D N 0.737 121.170 120.400 0.053 0.000 2.289 254 D HA 0.060 4.700 4.640 0.000 0.000 0.207 254 D C 1.078 177.263 176.300 -0.192 0.000 0.966 254 D CA 1.341 55.353 54.000 0.019 0.000 0.868 254 D CB 0.237 41.145 40.800 0.181 0.000 0.943 254 D HN 0.546 nan 8.370 nan 0.000 0.514 255 G N 0.866 109.631 108.800 -0.059 0.000 2.157 255 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 255 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 255 G C 0.300 175.145 174.900 -0.091 0.000 0.982 255 G CA -0.170 44.876 45.100 -0.090 0.000 0.650 255 G HN 0.373 nan 8.290 nan 0.000 0.527 256 H N 0.416 119.561 119.070 0.125 0.000 2.597 256 H HA 0.482 5.038 4.556 0.000 0.000 0.370 256 H C 1.224 176.492 175.328 -0.100 0.000 1.281 256 H CA 0.438 56.436 56.048 -0.084 0.000 1.422 256 H CB 0.700 30.262 29.762 -0.333 0.000 1.524 256 H HN 0.354 nan 8.280 nan 0.000 0.607 257 G N 0.289 109.062 108.800 -0.044 0.000 2.403 257 G HA2 0.293 4.253 3.960 0.000 0.000 0.259 257 G HA3 0.293 4.253 3.960 0.000 0.000 0.259 257 G C -1.250 173.536 174.900 -0.189 0.000 1.244 257 G CA -0.129 44.959 45.100 -0.019 0.000 0.849 257 G HN 0.378 nan 8.290 nan 0.000 0.532 258 Y N 0.181 120.656 120.300 0.293 0.000 2.425 258 Y HA 0.632 5.183 4.550 0.001 0.000 0.344 258 Y C 0.331 176.425 175.900 0.323 0.000 0.969 258 Y CA -0.550 57.754 58.100 0.341 0.000 1.052 258 Y CB 2.660 41.362 38.460 0.404 0.000 1.215 258 Y HN 0.835 nan 8.280 nan 0.000 0.451 259 A N 1.325 124.405 122.820 0.434 0.000 2.486 259 A HA 0.624 4.944 4.320 0.000 0.000 0.300 259 A C -1.570 176.043 177.584 0.049 0.000 1.048 259 A CA -0.754 51.407 52.037 0.205 0.000 0.696 259 A CB 1.017 20.069 19.000 0.086 0.000 1.278 259 A HN 0.878 nan 8.150 nan 0.000 0.405 260 c N 2.278 120.726 118.600 -0.253 0.000 2.330 260 c HA 0.785 5.356 4.570 0.000 0.000 0.344 260 c C 0.284 174.176 174.090 -0.329 0.000 1.273 260 c CA -0.432 55.527 56.329 -0.618 0.000 1.879 260 c CB -0.063 41.941 42.510 -0.843 0.000 2.376 260 c HN 0.875 nan 8.230 nan 0.000 0.534 261 R N 4.570 124.891 120.500 -0.299 0.000 2.445 261 R HA 0.714 5.054 4.340 0.000 0.000 0.308 261 R C -1.664 174.520 176.300 -0.193 0.000 0.961 261 R CA -0.413 55.579 56.100 -0.179 0.000 0.862 261 R CB 1.549 31.784 30.300 -0.109 0.000 1.144 261 R HN 0.670 nan 8.270 nan 0.000 0.447 262 V N 5.068 124.889 119.914 -0.154 0.000 2.350 262 V HA 0.282 4.402 4.120 0.000 0.000 0.285 262 V C -0.544 175.491 176.094 -0.098 0.000 1.014 262 V CA -0.743 61.464 62.300 -0.156 0.000 0.831 262 V CB 1.525 33.246 31.823 -0.170 0.000 1.000 262 V HN 0.775 nan 8.190 nan 0.000 0.433 263 Q N 4.111 123.858 119.800 -0.088 0.000 2.271 263 Q HA 0.575 4.916 4.340 0.000 0.000 0.258 263 Q C -0.772 175.223 176.000 -0.008 0.000 0.936 263 Q CA -0.429 55.347 55.803 -0.046 0.000 0.909 263 Q CB 2.073 30.778 28.738 -0.054 0.000 1.253 263 Q HN 0.786 nan 8.270 nan 0.000 0.440 264 H N 1.133 120.146 119.070 -0.094 0.000 3.029 264 H HA 0.066 4.622 4.556 0.001 0.000 0.358 264 H C 0.599 175.906 175.328 -0.035 0.000 1.129 264 H CA -0.654 55.345 56.048 -0.082 0.000 1.230 264 H CB 1.502 31.209 29.762 -0.090 0.000 1.827 264 H HN 1.019 nan 8.280 nan 0.000 0.530 265 C N 2.436 121.404 119.300 -0.553 0.000 2.409 265 C HA -0.122 4.339 4.460 0.000 0.000 0.284 265 C C 2.485 177.391 174.990 -0.141 0.000 1.354 265 C CA 0.917 59.751 59.018 -0.307 0.000 1.787 265 C CB -1.562 25.997 27.740 -0.302 0.000 1.900 265 C HN 0.682 nan 8.230 nan 0.000 0.520 266 S N 1.263 116.955 115.700 -0.015 0.000 2.474 266 S HA 0.042 4.513 4.470 0.000 0.000 0.235 266 S C 1.471 176.152 174.600 0.136 0.000 0.997 266 S CA 1.275 59.590 58.200 0.192 0.000 0.949 266 S CB -0.786 62.658 63.200 0.407 0.000 0.766 266 S HN 0.769 nan 8.310 nan 0.000 0.517 267 L N 1.099 122.389 121.223 0.111 0.000 2.567 267 L HA 0.330 4.670 4.340 0.000 0.000 0.225 267 L C 1.514 178.403 176.870 0.030 0.000 1.119 267 L CA 0.102 54.983 54.840 0.069 0.000 0.871 267 L CB -1.267 40.831 42.059 0.065 0.000 1.036 267 L HN 0.570 nan 8.230 nan 0.000 0.459 271 S N 2.739 118.433 115.700 -0.009 0.000 2.638 271 S HA 0.578 5.048 4.470 0.000 0.000 0.302 271 S C -0.674 173.913 174.600 -0.021 0.000 1.096 271 S CA -0.995 57.194 58.200 -0.017 0.000 0.953 271 S CB 1.976 65.156 63.200 -0.032 0.000 1.107 271 S HN 0.351 nan 8.310 nan 0.000 0.503 272 L N 1.515 122.719 121.223 -0.032 0.000 2.410 272 L HA 0.501 4.841 4.340 0.000 0.000 0.273 272 L C -0.724 176.114 176.870 -0.054 0.000 1.152 272 L CA -0.021 54.797 54.840 -0.037 0.000 0.855 272 L CB 0.684 42.713 42.059 -0.051 0.000 1.129 272 L HN 0.714 nan 8.230 nan 0.000 0.463 273 L N 5.492 126.692 121.223 -0.039 0.000 2.372 273 L HA 0.568 4.909 4.340 0.000 0.000 0.273 273 L C -1.168 175.680 176.870 -0.037 0.000 0.989 273 L CA -0.179 54.634 54.840 -0.045 0.000 0.841 273 L CB 1.717 43.761 42.059 -0.026 0.000 1.225 273 L HN 0.268 nan 8.230 nan 0.000 0.414 274 V N 6.775 126.653 119.914 -0.060 0.000 2.349 274 V HA 0.484 4.604 4.120 0.000 0.000 0.284 274 V C -2.179 173.894 176.094 -0.035 0.000 1.014 274 V CA -1.511 60.763 62.300 -0.043 0.000 0.826 274 V CB 1.255 33.052 31.823 -0.044 0.000 1.009 274 V HN 0.635 nan 8.190 nan 0.000 0.431 275 P HA 0.079 nan 4.420 nan 0.000 0.275 275 P C -0.778 176.466 177.300 -0.094 0.000 1.227 275 P CA -0.308 62.728 63.100 -0.107 0.000 0.781 275 P CB 0.540 32.069 31.700 -0.285 0.000 0.906 276 W N 4.804 126.066 121.300 -0.063 0.000 2.304 276 W HA 0.225 4.885 4.660 0.000 0.000 0.313 276 W C -0.522 175.972 176.519 -0.042 0.000 1.323 276 W CA 0.368 57.720 57.345 0.011 0.000 1.223 276 W CB -0.237 29.330 29.460 0.178 0.000 1.237 276 W HN 0.515 nan 8.180 nan 0.000 0.535 277 H N 0.000 118.853 119.070 -0.361 0.000 2.539 277 H HA 0.000 4.556 4.556 0.000 0.000 0.296 277 H CA 0.000 55.777 56.048 -0.452 0.000 1.023 277 H CB 0.000 29.685 29.762 -0.129 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496