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 1obn_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.208 63.200 0.013 0.000 0.593 4 V N 3.826 123.751 119.914 0.017 0.000 2.465 4 V HA 0.591 4.711 4.120 0.001 0.000 0.279 4 V C 0.665 176.771 176.094 0.019 0.000 1.045 4 V CA -0.119 62.196 62.300 0.025 0.000 0.938 4 V CB 1.386 33.227 31.823 0.030 0.000 0.986 4 V HN 0.582 nan 8.190 nan 0.000 0.467 5 S N 4.569 120.282 115.700 0.021 0.000 2.617 5 S HA 0.373 4.844 4.470 0.001 0.000 0.269 5 S C -0.200 174.408 174.600 0.014 0.000 1.292 5 S CA -0.636 57.572 58.200 0.014 0.000 1.010 5 S CB 0.909 64.116 63.200 0.012 0.000 0.944 5 S HN 0.761 nan 8.310 nan 0.000 0.536 6 K N 1.332 121.738 120.400 0.010 0.000 2.276 6 K HA 0.474 4.795 4.320 0.001 0.000 0.283 6 K C 0.074 176.680 176.600 0.010 0.000 1.044 6 K CA -0.529 55.763 56.287 0.008 0.000 0.944 6 K CB 0.639 33.144 32.500 0.009 0.000 1.012 6 K HN 0.808 nan 8.250 nan 0.000 0.472 7 A N 4.000 126.823 122.820 0.004 0.000 2.407 7 A HA 0.080 4.401 4.320 0.001 0.000 0.248 7 A C -0.204 177.395 177.584 0.024 0.000 1.082 7 A CA -0.393 51.647 52.037 0.005 0.000 0.785 7 A CB -0.008 18.977 19.000 -0.025 0.000 1.020 7 A HN 0.964 nan 8.150 nan 0.000 0.489 8 N N 0.703 119.423 118.700 0.033 0.000 2.405 8 N HA 0.384 5.124 4.740 0.001 0.000 0.260 8 N C -1.115 174.441 175.510 0.075 0.000 1.152 8 N CA 0.048 53.127 53.050 0.048 0.000 0.948 8 N CB 0.342 38.851 38.487 0.036 0.000 1.111 8 N HN 0.291 nan 8.380 nan 0.000 0.485 9 V N 5.823 125.797 119.914 0.100 0.000 2.454 9 V HA 0.319 4.439 4.120 0.001 0.000 0.267 9 V C -2.021 174.191 176.094 0.197 0.000 0.993 9 V CA -1.334 61.055 62.300 0.148 0.000 0.836 9 V CB 0.870 32.770 31.823 0.128 0.000 1.055 9 V HN 0.654 nan 8.190 nan 0.000 0.452 10 P HA 0.268 nan 4.420 nan 0.000 0.272 10 P C -0.614 176.831 177.300 0.242 0.000 1.230 10 P CA -0.319 62.874 63.100 0.156 0.000 0.788 10 P CB 1.050 32.799 31.700 0.082 0.000 0.949 11 K N 2.079 122.599 120.400 0.199 0.000 2.264 11 K HA 0.457 4.777 4.320 0.001 0.000 0.277 11 K C -0.183 176.519 176.600 0.170 0.000 1.067 11 K CA -0.358 56.068 56.287 0.231 0.000 0.900 11 K CB 0.501 33.097 32.500 0.160 0.000 1.124 11 K HN 0.420 nan 8.250 nan 0.000 0.469 12 I N 2.342 123.039 120.570 0.212 0.000 2.362 12 I HA 0.054 4.225 4.170 0.001 0.000 0.289 12 I C -0.056 176.147 176.117 0.144 0.000 0.994 12 I CA -0.856 60.501 61.300 0.096 0.000 1.158 12 I CB 1.383 39.340 38.000 -0.072 0.000 1.315 12 I HN 0.512 nan 8.210 nan 0.000 0.451 13 D N 6.552 127.009 120.400 0.094 0.000 2.344 13 D HA 0.054 4.694 4.640 0.001 0.000 0.253 13 D C 0.860 177.224 176.300 0.108 0.000 1.255 13 D CA -0.186 53.878 54.000 0.108 0.000 0.894 13 D CB 1.402 42.245 40.800 0.072 0.000 1.067 13 D HN 0.383 nan 8.370 nan 0.000 0.492 14 V N 1.853 121.869 119.914 0.169 0.000 3.649 14 V HA 0.004 4.125 4.120 0.001 0.000 0.275 14 V C 1.878 178.098 176.094 0.209 0.000 1.281 14 V CA 0.755 63.150 62.300 0.158 0.000 1.143 14 V CB -0.687 31.254 31.823 0.198 0.000 0.892 14 V HN 0.496 nan 8.190 nan 0.000 0.441 15 S N 1.401 117.246 115.700 0.243 0.000 2.400 15 S HA -0.061 4.409 4.470 0.001 0.000 0.232 15 S C 0.022 174.783 174.600 0.270 0.000 1.025 15 S CA 1.590 59.984 58.200 0.325 0.000 0.993 15 S CB -1.912 61.394 63.200 0.175 0.000 0.808 15 S HN 0.580 nan 8.310 nan 0.000 0.478 16 P HA 0.000 nan 4.420 nan 0.000 0.219 16 P C 1.307 178.658 177.300 0.084 0.000 1.146 16 P CA 0.812 63.974 63.100 0.102 0.000 0.808 16 P CB -0.266 31.467 31.700 0.055 0.000 0.779 17 L N -2.903 118.337 121.223 0.028 0.000 2.353 17 L HA -0.110 4.230 4.340 0.001 0.000 0.220 17 L C 1.733 178.512 176.870 -0.152 0.000 1.133 17 L CA 1.084 55.867 54.840 -0.094 0.000 0.798 17 L CB -0.782 41.163 42.059 -0.191 0.000 0.922 17 L HN -0.034 nan 8.230 nan 0.000 0.445 18 F N -0.481 119.504 119.950 0.058 0.000 2.743 18 F HA 0.154 4.683 4.527 0.004 0.000 0.297 18 F C 1.707 177.536 175.800 0.048 0.000 1.131 18 F CA 0.082 58.116 58.000 0.058 0.000 1.426 18 F CB -0.070 38.965 39.000 0.058 0.000 1.116 18 F HN -0.018 nan 8.300 nan 0.000 0.583 19 G N -0.920 107.991 108.800 0.185 0.000 2.990 19 G HA2 0.236 4.197 3.960 0.001 0.000 0.208 19 G HA3 0.236 4.197 3.960 0.001 0.000 0.208 19 G C -0.404 174.543 174.900 0.079 0.000 1.334 19 G CA -0.324 44.850 45.100 0.122 0.000 1.024 19 G HN -0.053 nan 8.290 nan 0.000 0.574 20 D N -0.423 120.014 120.400 0.061 0.000 2.479 20 D HA 0.120 4.761 4.640 0.001 0.000 0.218 20 D C -0.458 175.863 176.300 0.035 0.000 1.177 20 D CA -0.099 53.928 54.000 0.044 0.000 0.830 20 D CB 0.900 41.724 40.800 0.040 0.000 1.014 20 D HN 0.219 nan 8.370 nan 0.000 0.503 21 D N 1.742 122.164 120.400 0.036 0.000 2.422 21 D HA 0.024 4.665 4.640 0.001 0.000 0.227 21 D C 1.350 177.664 176.300 0.023 0.000 1.190 21 D CA -0.080 53.936 54.000 0.028 0.000 0.905 21 D CB 0.877 41.695 40.800 0.029 0.000 1.034 21 D HN -0.148 nan 8.370 nan 0.000 0.507 22 Q N 2.670 122.481 119.800 0.018 0.000 2.124 22 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 22 Q C 1.803 177.808 176.000 0.009 0.000 0.977 22 Q CA 1.188 56.999 55.803 0.014 0.000 0.850 22 Q CB -0.422 28.323 28.738 0.011 0.000 0.901 22 Q HN 0.607 nan 8.270 nan 0.000 0.429 23 A N 1.324 124.150 122.820 0.009 0.000 1.898 23 A HA -0.025 4.295 4.320 0.001 0.000 0.216 23 A C 2.376 179.963 177.584 0.005 0.000 1.181 23 A CA 1.834 53.874 52.037 0.005 0.000 0.620 23 A CB -0.651 18.352 19.000 0.005 0.000 0.819 23 A HN 0.363 nan 8.150 nan 0.000 0.442 24 A N -0.092 122.734 122.820 0.009 0.000 1.898 24 A HA -0.145 4.175 4.320 0.001 0.000 0.216 24 A C 2.086 179.673 177.584 0.005 0.000 1.181 24 A CA 1.833 53.876 52.037 0.010 0.000 0.620 24 A CB -0.427 18.584 19.000 0.019 0.000 0.819 24 A HN 0.535 nan 8.150 nan 0.000 0.442 25 K N -0.851 119.553 120.400 0.008 0.000 2.063 25 K HA -0.108 4.212 4.320 0.001 0.000 0.208 25 K C 2.070 178.665 176.600 -0.010 0.000 1.048 25 K CA 1.600 57.887 56.287 0.000 0.000 0.928 25 K CB -0.257 32.248 32.500 0.007 0.000 0.713 25 K HN 0.348 nan 8.250 nan 0.000 0.442 26 M N 0.582 120.179 119.600 -0.005 0.000 2.159 26 M HA -0.148 4.332 4.480 0.001 0.000 0.263 26 M C 1.930 178.218 176.300 -0.019 0.000 1.063 26 M CA 1.652 56.947 55.300 -0.009 0.000 1.110 26 M CB -0.790 31.808 32.600 -0.004 0.000 1.374 26 M HN 0.126 nan 8.290 nan 0.000 0.411 27 R N -0.574 119.915 120.500 -0.018 0.000 2.115 27 R HA -0.058 4.282 4.340 0.001 0.000 0.230 27 R C 2.226 178.498 176.300 -0.047 0.000 1.111 27 R CA 0.964 57.049 56.100 -0.026 0.000 0.976 27 R CB -0.421 29.869 30.300 -0.016 0.000 0.870 27 R HN 0.222 nan 8.270 nan 0.000 0.445 28 V N 0.993 120.876 119.914 -0.051 0.000 2.358 28 V HA -0.205 3.915 4.120 0.001 0.000 0.246 28 V C 2.470 178.481 176.094 -0.138 0.000 1.047 28 V CA 1.881 64.127 62.300 -0.090 0.000 1.035 28 V CB -0.684 31.099 31.823 -0.067 0.000 0.658 28 V HN 0.368 nan 8.190 nan 0.000 0.452 29 A N -0.513 122.250 122.820 -0.095 0.000 1.940 29 A HA -0.302 4.018 4.320 0.001 0.000 0.219 29 A C 2.265 179.792 177.584 -0.095 0.000 1.176 29 A CA 2.060 54.041 52.037 -0.093 0.000 0.631 29 A CB -0.564 18.422 19.000 -0.023 0.000 0.814 29 A HN 0.513 nan 8.150 nan 0.000 0.446 30 Q N -0.157 119.601 119.800 -0.069 0.000 2.124 30 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 30 Q C 2.091 178.026 176.000 -0.109 0.000 0.977 30 Q CA 2.155 57.925 55.803 -0.055 0.000 0.850 30 Q CB -0.286 28.430 28.738 -0.036 0.000 0.901 30 Q HN 0.831 nan 8.270 nan 0.000 0.429 31 Q N -0.105 119.601 119.800 -0.157 0.000 2.079 31 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 31 Q C 2.330 178.116 176.000 -0.358 0.000 0.974 31 Q CA 1.429 57.102 55.803 -0.217 0.000 0.840 31 Q CB -0.091 28.518 28.738 -0.214 0.000 0.898 31 Q HN 0.403 nan 8.270 nan 0.000 0.430 32 I N 0.957 121.242 120.570 -0.475 0.000 2.163 32 I HA -0.310 3.861 4.170 0.001 0.000 0.243 32 I C 2.100 177.934 176.117 -0.471 0.000 1.085 32 I CA 1.537 62.432 61.300 -0.675 0.000 1.347 32 I CB -0.323 37.234 38.000 -0.739 0.000 1.044 32 I HN 0.254 nan 8.210 nan 0.000 0.408 33 D N 0.872 121.118 120.400 -0.256 0.000 2.116 33 D HA -0.224 4.417 4.640 0.001 0.000 0.193 33 D C 2.163 178.351 176.300 -0.188 0.000 0.998 33 D CA 1.784 55.715 54.000 -0.116 0.000 0.836 33 D CB 0.022 40.880 40.800 0.096 0.000 0.951 33 D HN 0.321 nan 8.370 nan 0.000 0.449 34 A N 0.426 123.156 122.820 -0.150 0.000 1.883 34 A HA -0.021 4.299 4.320 0.001 0.000 0.217 34 A C 2.405 179.903 177.584 -0.144 0.000 1.186 34 A CA 2.466 54.432 52.037 -0.118 0.000 0.624 34 A CB -1.236 17.712 19.000 -0.086 0.000 0.822 34 A HN 0.362 nan 8.150 nan 0.000 0.444 35 A N -0.732 121.977 122.820 -0.185 0.000 1.902 35 A HA -0.051 4.269 4.320 0.001 0.000 0.217 35 A C 2.413 179.910 177.584 -0.145 0.000 1.181 35 A CA 2.036 54.003 52.037 -0.117 0.000 0.623 35 A CB -0.793 18.152 19.000 -0.091 0.000 0.818 35 A HN 0.459 nan 8.150 nan 0.000 0.443 36 S N -0.560 114.952 115.700 -0.314 0.000 2.402 36 S HA -0.090 4.380 4.470 0.001 0.000 0.229 36 S C 1.936 176.318 174.600 -0.364 0.000 1.021 36 S CA 1.217 59.141 58.200 -0.461 0.000 0.974 36 S CB -0.212 62.290 63.200 -1.164 0.000 0.800 36 S HN 0.618 nan 8.310 nan 0.000 0.484 37 R N 0.516 120.838 120.500 -0.297 0.000 2.240 37 R HA 0.103 4.443 4.340 0.001 0.000 0.203 37 R C 1.418 177.656 176.300 -0.104 0.000 1.011 37 R CA 0.784 56.770 56.100 -0.190 0.000 1.007 37 R CB 0.022 30.226 30.300 -0.161 0.000 0.911 37 R HN 0.312 nan 8.270 nan 0.000 0.468 38 D N -0.571 119.777 120.400 -0.086 0.000 2.626 38 D HA -0.054 4.587 4.640 0.001 0.000 0.260 38 D C 1.642 177.933 176.300 -0.015 0.000 1.281 38 D CA 1.439 55.416 54.000 -0.038 0.000 1.098 38 D CB -0.218 40.567 40.800 -0.024 0.000 0.923 38 D HN -0.023 nan 8.370 nan 0.000 0.233 39 T N -3.057 111.510 114.554 0.022 0.000 3.023 39 T HA 0.264 4.615 4.350 0.001 0.000 0.266 39 T C 1.552 176.312 174.700 0.100 0.000 1.093 39 T CA 1.197 63.342 62.100 0.075 0.000 1.129 39 T CB -0.006 68.935 68.868 0.122 0.000 0.899 39 T HN 0.603 nan 8.240 nan 0.000 0.491 40 G N 0.421 109.233 108.800 0.020 0.000 2.157 40 G HA2 -0.132 3.828 3.960 0.001 0.000 0.239 40 G HA3 -0.132 3.828 3.960 0.001 0.000 0.239 40 G C -0.164 174.586 174.900 -0.250 0.000 0.982 40 G CA -0.129 44.903 45.100 -0.113 0.000 0.650 40 G HN 0.554 nan 8.290 nan 0.000 0.527 41 F N 0.072 120.005 119.950 -0.029 0.000 2.563 41 F HA 0.815 5.343 4.527 0.000 0.000 0.316 41 F C 0.192 176.019 175.800 0.045 0.000 1.076 41 F CA -1.152 56.799 58.000 -0.082 0.000 0.921 41 F CB 1.800 40.702 39.000 -0.163 0.000 1.209 41 F HN 0.237 nan 8.300 nan 0.000 0.462 42 F N -0.259 119.699 119.950 0.014 0.000 2.662 42 F HA 0.671 5.198 4.527 0.000 0.000 0.312 42 F C -2.197 173.556 175.800 -0.078 0.000 1.113 42 F CA -1.797 56.198 58.000 -0.009 0.000 0.951 42 F CB 1.145 40.138 39.000 -0.012 0.000 1.344 42 F HN 0.320 nan 8.300 nan 0.000 0.462 43 Y N 1.648 122.104 120.300 0.261 0.000 2.328 43 Y HA 0.656 5.207 4.550 0.001 0.000 0.337 43 Y C 0.307 176.415 175.900 0.347 0.000 1.008 43 Y CA -0.795 57.410 58.100 0.174 0.000 1.129 43 Y CB 1.825 40.373 38.460 0.146 0.000 1.185 43 Y HN 0.947 nan 8.280 nan 0.000 0.476 44 A N 4.305 127.387 122.820 0.437 0.000 2.309 44 A HA 0.592 4.913 4.320 0.001 0.000 0.290 44 A C -0.398 177.504 177.584 0.530 0.000 1.206 44 A CA -0.444 51.889 52.037 0.493 0.000 0.850 44 A CB -0.341 18.905 19.000 0.410 0.000 1.118 44 A HN 0.647 nan 8.150 nan 0.000 0.523 45 V N 0.751 120.911 119.914 0.410 0.000 3.046 45 V HA 0.622 4.743 4.120 0.001 0.000 0.316 45 V C 0.214 176.415 176.094 0.179 0.000 1.104 45 V CA -0.976 61.504 62.300 0.299 0.000 1.006 45 V CB 1.523 33.457 31.823 0.184 0.000 1.058 45 V HN 0.941 nan 8.190 nan 0.000 0.440 46 N N 0.942 119.635 118.700 -0.011 0.000 2.754 46 N HA -0.228 4.513 4.740 0.001 0.000 0.248 46 N C 0.574 176.100 175.510 0.026 0.000 1.093 46 N CA 1.383 54.409 53.050 -0.039 0.000 0.699 46 N CB -1.396 37.114 38.487 0.038 0.000 1.016 46 N HN 1.246 nan 8.380 nan 0.000 0.552 47 H N -2.280 116.921 119.070 0.218 0.000 2.551 47 H HA 0.368 4.924 4.556 0.000 0.000 0.266 47 H C 1.726 177.125 175.328 0.117 0.000 0.964 47 H CA 1.135 57.345 56.048 0.269 0.000 1.180 47 H CB -0.017 29.940 29.762 0.324 0.000 1.408 47 H HN 0.347 nan 8.280 nan 0.000 0.563 48 G N 0.447 109.248 108.800 0.001 0.000 2.205 48 G HA2 -0.297 3.664 3.960 0.001 0.000 0.261 48 G HA3 -0.297 3.664 3.960 0.001 0.000 0.261 48 G C 0.167 175.164 174.900 0.162 0.000 0.980 48 G CA 0.322 45.419 45.100 -0.004 0.000 0.632 48 G HN 0.454 nan 8.290 nan 0.000 0.533 49 I N 0.965 121.831 120.570 0.494 0.000 2.396 49 I HA 0.218 4.388 4.170 0.001 0.000 0.292 49 I C 0.329 176.669 176.117 0.371 0.000 0.999 49 I CA -0.868 60.677 61.300 0.407 0.000 1.310 49 I CB 1.262 39.528 38.000 0.442 0.000 1.404 49 I HN 0.034 nan 8.210 nan 0.000 0.496 50 N N 5.776 124.622 118.700 0.244 0.000 2.605 50 N HA 0.040 4.781 4.740 0.001 0.000 0.258 50 N C 0.774 176.366 175.510 0.136 0.000 1.156 50 N CA -0.183 52.972 53.050 0.174 0.000 1.008 50 N CB 0.828 39.399 38.487 0.140 0.000 1.354 50 N HN 0.547 nan 8.380 nan 0.000 0.509 51 V N 1.037 121.014 119.914 0.105 0.000 2.719 51 V HA -0.078 4.042 4.120 0.001 0.000 0.252 51 V C 2.120 178.088 176.094 -0.210 0.000 1.065 51 V CA 0.966 63.182 62.300 -0.140 0.000 1.086 51 V CB -0.463 31.259 31.823 -0.169 0.000 0.700 51 V HN 0.481 nan 8.190 nan 0.000 0.467 52 Q N 1.433 121.202 119.800 -0.052 0.000 2.084 52 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 52 Q C 2.476 178.433 176.000 -0.072 0.000 0.978 52 Q CA 2.329 58.105 55.803 -0.044 0.000 0.844 52 Q CB -0.217 28.524 28.738 0.005 0.000 0.898 52 Q HN 0.749 nan 8.270 nan 0.000 0.426 53 R N -0.043 120.431 120.500 -0.043 0.000 2.075 53 R HA -0.128 4.212 4.340 0.001 0.000 0.232 53 R C 2.529 178.734 176.300 -0.158 0.000 1.126 53 R CA 1.071 57.128 56.100 -0.073 0.000 0.963 53 R CB -0.332 29.977 30.300 0.015 0.000 0.858 53 R HN 0.274 nan 8.270 nan 0.000 0.435 54 L N 0.426 121.610 121.223 -0.064 0.000 2.013 54 L HA -0.191 4.150 4.340 0.001 0.000 0.212 54 L C 2.258 179.001 176.870 -0.211 0.000 1.073 54 L CA 2.435 57.218 54.840 -0.094 0.000 0.753 54 L CB -0.863 41.027 42.059 -0.282 0.000 0.890 54 L HN 0.189 nan 8.230 nan 0.000 0.432 55 S N -1.569 113.981 115.700 -0.252 0.000 2.383 55 S HA -0.232 4.238 4.470 0.001 0.000 0.227 55 S C 2.020 176.585 174.600 -0.059 0.000 1.026 55 S CA 1.303 59.430 58.200 -0.122 0.000 0.981 55 S CB -0.324 62.840 63.200 -0.059 0.000 0.818 55 S HN 0.692 nan 8.310 nan 0.000 0.472 56 Q N 1.253 120.994 119.800 -0.099 0.000 2.079 56 Q HA -0.007 4.334 4.340 0.001 0.000 0.200 56 Q C 2.006 177.934 176.000 -0.120 0.000 0.974 56 Q CA 1.591 57.342 55.803 -0.087 0.000 0.840 56 Q CB -0.213 28.470 28.738 -0.093 0.000 0.898 56 Q HN 0.281 nan 8.270 nan 0.000 0.430 57 K N -0.439 119.805 120.400 -0.261 0.000 2.057 57 K HA -0.058 4.262 4.320 0.001 0.000 0.207 57 K C 2.154 178.726 176.600 -0.046 0.000 1.049 57 K CA 1.691 57.803 56.287 -0.291 0.000 0.931 57 K CB -0.775 31.186 32.500 -0.899 0.000 0.714 57 K HN 0.289 nan 8.250 nan 0.000 0.440 58 T N 1.611 116.154 114.554 -0.019 0.000 2.746 58 T HA -0.145 4.206 4.350 0.001 0.000 0.267 58 T C 1.936 176.657 174.700 0.036 0.000 1.039 58 T CA 1.576 63.707 62.100 0.051 0.000 1.142 58 T CB -0.047 68.853 68.868 0.054 0.000 0.866 58 T HN 0.318 nan 8.240 nan 0.000 0.444 59 K N 1.115 121.558 120.400 0.071 0.000 2.032 59 K HA -0.181 4.139 4.320 0.001 0.000 0.209 59 K C 2.171 178.814 176.600 0.071 0.000 1.048 59 K CA 1.647 57.998 56.287 0.107 0.000 0.927 59 K CB -0.080 32.466 32.500 0.077 0.000 0.712 59 K HN 0.407 nan 8.250 nan 0.000 0.441 60 E N -0.293 119.931 120.200 0.040 0.000 2.085 60 E HA -0.211 4.139 4.350 0.001 0.000 0.194 60 E C 1.852 178.482 176.600 0.049 0.000 0.994 60 E CA 1.454 57.872 56.400 0.031 0.000 0.801 60 E CB -0.245 29.466 29.700 0.019 0.000 0.743 60 E HN 0.343 nan 8.360 nan 0.000 0.453 61 F N 1.136 121.008 119.950 -0.130 0.000 2.075 61 F HA -0.183 4.343 4.527 -0.000 0.000 0.297 61 F C 2.048 177.767 175.800 -0.135 0.000 1.113 61 F CA 1.954 59.782 58.000 -0.285 0.000 1.218 61 F CB -0.468 38.093 39.000 -0.731 0.000 0.984 61 F HN 0.030 nan 8.300 nan 0.000 0.472 62 H N -1.110 117.833 119.070 -0.211 0.000 2.421 62 H HA -0.137 4.419 4.556 0.001 0.000 0.298 62 H C 1.765 176.966 175.328 -0.211 0.000 1.087 62 H CA 1.352 57.243 56.048 -0.262 0.000 1.330 62 H CB 0.037 29.794 29.762 -0.009 0.000 1.388 62 H HN 0.211 nan 8.280 nan 0.000 0.526 63 M N -0.122 119.478 119.600 0.000 0.000 2.502 63 M HA 0.031 4.512 4.480 0.001 0.000 0.243 63 M C 1.861 178.123 176.300 -0.064 0.000 1.130 63 M CA 0.536 55.824 55.300 -0.020 0.000 1.055 63 M CB -0.032 32.574 32.600 0.010 0.000 1.457 63 M HN 0.232 nan 8.290 nan 0.000 0.488 64 S N -0.872 114.773 115.700 -0.090 0.000 2.506 64 S HA 0.223 4.693 4.470 0.001 0.000 0.219 64 S C 0.759 175.305 174.600 -0.089 0.000 1.031 64 S CA -0.500 57.646 58.200 -0.091 0.000 0.911 64 S CB 0.176 63.312 63.200 -0.106 0.000 0.812 64 S HN 0.388 nan 8.310 nan 0.000 0.497 65 I N 4.056 124.535 120.570 -0.152 0.000 2.710 65 I HA 0.159 4.329 4.170 0.001 0.000 0.286 65 I C 0.443 176.432 176.117 -0.214 0.000 1.181 65 I CA 0.360 61.531 61.300 -0.215 0.000 1.430 65 I CB 1.010 38.637 38.000 -0.622 0.000 1.367 65 I HN 0.454 nan 8.210 nan 0.000 0.577 66 T N 3.784 118.239 114.554 -0.165 0.000 2.952 66 T HA 0.484 4.835 4.350 0.001 0.000 0.286 66 T C -1.941 172.641 174.700 -0.196 0.000 1.024 66 T CA -1.696 60.316 62.100 -0.146 0.000 1.029 66 T CB 1.475 70.298 68.868 -0.076 0.000 1.094 66 T HN 0.356 nan 8.240 nan 0.000 0.515 67 P HA -0.100 nan 4.420 nan 0.000 0.216 67 P C 1.440 178.669 177.300 -0.118 0.000 1.150 67 P CA 1.047 64.025 63.100 -0.203 0.000 0.837 67 P CB 0.100 31.741 31.700 -0.098 0.000 0.786 68 E N 0.329 120.538 120.200 0.016 0.000 2.058 68 E HA -0.251 4.099 4.350 0.001 0.000 0.194 68 E C 1.800 178.448 176.600 0.081 0.000 0.997 68 E CA 1.357 57.825 56.400 0.114 0.000 0.801 68 E CB -0.263 29.485 29.700 0.079 0.000 0.746 68 E HN 0.297 nan 8.360 nan 0.000 0.450 69 E N 0.179 120.370 120.200 -0.015 0.000 2.106 69 E HA -0.172 4.179 4.350 0.001 0.000 0.192 69 E C 2.144 178.678 176.600 -0.110 0.000 0.984 69 E CA 0.998 57.381 56.400 -0.029 0.000 0.806 69 E CB 0.038 29.705 29.700 -0.056 0.000 0.750 69 E HN 0.213 nan 8.360 nan 0.000 0.458 70 K N 0.013 120.229 120.400 -0.308 0.000 2.057 70 K HA -0.140 4.180 4.320 0.001 0.000 0.206 70 K C 1.829 178.330 176.600 -0.166 0.000 1.050 70 K CA 1.279 57.269 56.287 -0.495 0.000 0.935 70 K CB -0.151 31.869 32.500 -0.801 0.000 0.715 70 K HN 0.220 nan 8.250 nan 0.000 0.439 71 W N 1.816 123.097 121.300 -0.032 0.000 2.358 71 W HA -0.162 4.498 4.660 0.001 0.000 0.303 71 W C 1.684 178.280 176.519 0.129 0.000 1.208 71 W CA 0.357 57.724 57.345 0.037 0.000 1.274 71 W CB -0.108 29.358 29.460 0.009 0.000 1.138 71 W HN 0.076 nan 8.180 nan 0.000 0.515 72 D N -0.075 120.534 120.400 0.349 0.000 2.263 72 D HA -0.096 4.544 4.640 0.001 0.000 0.208 72 D C 1.818 178.324 176.300 0.342 0.000 0.971 72 D CA 1.187 55.386 54.000 0.331 0.000 0.867 72 D CB -0.346 40.580 40.800 0.209 0.000 0.929 72 D HN 0.225 nan 8.370 nan 0.000 0.492 73 L N -0.161 121.237 121.223 0.292 0.000 2.693 73 L HA 0.309 4.650 4.340 0.001 0.000 0.235 73 L C 0.803 177.891 176.870 0.363 0.000 1.127 73 L CA -0.371 54.641 54.840 0.285 0.000 0.914 73 L CB 0.205 42.453 42.059 0.314 0.000 1.193 73 L HN -0.154 nan 8.230 nan 0.000 0.502 74 A N 1.544 124.629 122.820 0.441 0.000 2.498 74 A HA 0.293 4.614 4.320 0.001 0.000 0.239 74 A C 0.541 178.361 177.584 0.393 0.000 1.068 74 A CA -0.404 51.876 52.037 0.404 0.000 0.766 74 A CB -0.088 19.150 19.000 0.396 0.000 1.003 74 A HN 0.337 nan 8.150 nan 0.000 0.497 75 I N -0.177 120.524 120.570 0.218 0.000 3.246 75 I HA 0.170 4.340 4.170 0.001 0.000 0.280 75 I C 1.463 177.659 176.117 0.131 0.000 1.239 75 I CA -0.330 61.025 61.300 0.093 0.000 1.336 75 I CB 0.392 38.270 38.000 -0.203 0.000 1.383 75 I HN 0.900 nan 8.210 nan 0.000 0.617 76 R N 2.654 123.191 120.500 0.062 0.000 2.127 76 R HA -0.173 4.167 4.340 0.001 0.000 0.238 76 R C 1.986 178.263 176.300 -0.038 0.000 1.134 76 R CA 1.758 57.878 56.100 0.034 0.000 0.975 76 R CB -0.449 29.860 30.300 0.015 0.000 0.865 76 R HN 0.932 nan 8.270 nan 0.000 0.447 77 A N -0.431 122.307 122.820 -0.136 0.000 2.070 77 A HA -0.144 4.176 4.320 0.001 0.000 0.220 77 A C 1.180 178.520 177.584 -0.406 0.000 1.159 77 A CA 1.049 52.901 52.037 -0.307 0.000 0.656 77 A CB -0.306 18.410 19.000 -0.472 0.000 0.800 77 A HN 0.548 nan 8.150 nan 0.000 0.453 78 Y N -2.128 118.193 120.300 0.034 0.000 2.444 78 Y HA 0.261 4.812 4.550 0.001 0.000 0.252 78 Y C 0.661 176.685 175.900 0.207 0.000 1.091 78 Y CA 0.035 58.221 58.100 0.144 0.000 1.276 78 Y CB 0.647 39.193 38.460 0.142 0.000 1.170 78 Y HN 0.314 nan 8.280 nan 0.000 0.517 79 N N 0.579 119.398 118.700 0.199 0.000 2.594 79 N HA 0.102 4.843 4.740 0.001 0.000 0.280 79 N C -0.171 175.297 175.510 -0.069 0.000 1.156 79 N CA -0.397 52.674 53.050 0.034 0.000 0.831 79 N CB 0.996 39.453 38.487 -0.051 0.000 1.379 79 N HN 0.031 nan 8.380 nan 0.000 0.536 80 K N 1.756 122.114 120.400 -0.069 0.000 2.515 80 K HA 0.050 4.370 4.320 0.001 0.000 0.196 80 K C 0.782 177.351 176.600 -0.052 0.000 1.038 80 K CA 1.133 57.390 56.287 -0.050 0.000 0.967 80 K CB 0.072 32.547 32.500 -0.043 0.000 0.780 80 K HN 0.539 nan 8.250 nan 0.000 0.483 81 E N 0.602 120.727 120.200 -0.124 0.000 2.347 81 E HA -0.096 4.255 4.350 0.001 0.000 0.196 81 E C 0.119 176.780 176.600 0.102 0.000 1.008 81 E CA 0.676 57.039 56.400 -0.061 0.000 0.852 81 E CB -0.183 29.446 29.700 -0.119 0.000 0.783 81 E HN 0.646 nan 8.360 nan 0.000 0.505 82 H N 0.618 119.715 119.070 0.044 0.000 2.452 82 H HA 0.160 4.717 4.556 0.001 0.000 0.240 82 H C 0.848 176.193 175.328 0.028 0.000 1.498 82 H CA -0.685 55.391 56.048 0.047 0.000 1.142 82 H CB 0.477 30.282 29.762 0.072 0.000 1.599 82 H HN -0.010 nan 8.280 nan 0.000 0.527 83 Q N 0.464 120.340 119.800 0.127 0.000 2.291 83 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 83 Q C 0.815 176.845 176.000 0.051 0.000 0.976 83 Q CA 0.981 56.823 55.803 0.065 0.000 0.875 83 Q CB 0.211 28.973 28.738 0.040 0.000 0.927 83 Q HN 0.662 nan 8.270 nan 0.000 0.450 84 D N 0.449 120.883 120.400 0.056 0.000 2.347 84 D HA -0.044 4.597 4.640 0.001 0.000 0.215 84 D C 0.087 176.404 176.300 0.028 0.000 0.976 84 D CA 0.450 54.469 54.000 0.031 0.000 0.884 84 D CB 0.175 40.988 40.800 0.022 0.000 0.915 84 D HN 0.312 nan 8.370 nan 0.000 0.526 85 Q N 0.838 120.665 119.800 0.045 0.000 2.571 85 Q HA 0.211 4.552 4.340 0.001 0.000 0.222 85 Q C 0.779 176.789 176.000 0.017 0.000 1.167 85 Q CA -0.273 55.551 55.803 0.034 0.000 0.966 85 Q CB 1.628 30.398 28.738 0.054 0.000 1.274 85 Q HN -0.034 nan 8.270 nan 0.000 0.552 86 V N 1.598 121.516 119.914 0.007 0.000 2.575 86 V HA -0.082 4.038 4.120 0.001 0.000 0.242 86 V C 1.754 177.847 176.094 -0.002 0.000 1.045 86 V CA 1.343 63.637 62.300 -0.010 0.000 1.065 86 V CB 0.023 31.845 31.823 -0.003 0.000 0.717 86 V HN 0.576 nan 8.190 nan 0.000 0.467 87 R N 0.069 120.591 120.500 0.037 0.000 2.140 87 R HA 0.433 4.773 4.340 0.001 0.000 0.200 87 R C 0.938 177.319 176.300 0.134 0.000 1.069 87 R CA 0.675 56.835 56.100 0.100 0.000 1.088 87 R CB 0.111 30.449 30.300 0.064 0.000 1.012 87 R HN 0.390 nan 8.270 nan 0.000 0.500 88 A N 1.060 123.907 122.820 0.046 0.000 2.301 88 A HA 0.641 4.961 4.320 0.001 0.000 0.298 88 A C 0.228 177.795 177.584 -0.028 0.000 1.185 88 A CA 0.340 52.358 52.037 -0.032 0.000 0.830 88 A CB 0.744 19.695 19.000 -0.082 0.000 1.112 88 A HN 0.445 nan 8.150 nan 0.000 0.508 89 G N 0.122 108.870 108.800 -0.088 0.000 2.293 89 G HA2 0.175 4.136 3.960 0.001 0.000 0.282 89 G HA3 0.175 4.136 3.960 0.001 0.000 0.282 89 G C -1.166 173.917 174.900 0.306 0.000 1.299 89 G CA -0.581 44.569 45.100 0.084 0.000 1.018 89 G HN 1.063 nan 8.290 nan 0.000 0.478 90 Y N 0.231 120.738 120.300 0.346 0.000 2.308 90 Y HA 0.678 5.228 4.550 -0.000 0.000 0.329 90 Y C -0.509 175.542 175.900 0.252 0.000 1.111 90 Y CA -0.244 58.089 58.100 0.388 0.000 1.179 90 Y CB 1.197 39.809 38.460 0.253 0.000 1.201 90 Y HN 0.448 nan 8.280 nan 0.000 0.483 91 Y N 5.948 126.097 120.300 -0.251 0.000 2.478 91 Y HA 0.348 4.899 4.550 0.001 0.000 0.329 91 Y C -0.885 174.753 175.900 -0.436 0.000 0.967 91 Y CA -1.150 56.826 58.100 -0.207 0.000 1.255 91 Y CB 0.375 38.777 38.460 -0.096 0.000 1.103 91 Y HN 0.418 nan 8.280 nan 0.000 0.497 92 L N 2.451 123.174 121.223 -0.835 0.000 2.418 92 L HA 0.374 4.714 4.340 0.001 0.000 0.265 92 L C 0.810 177.452 176.870 -0.379 0.000 1.143 92 L CA -0.036 54.475 54.840 -0.549 0.000 0.809 92 L CB 0.829 42.395 42.059 -0.823 0.000 1.124 92 L HN 0.668 nan 8.230 nan 0.000 0.456 93 S N 2.166 117.756 115.700 -0.184 0.000 2.624 93 S HA 0.627 5.097 4.470 0.001 0.000 0.263 93 S C -0.148 174.398 174.600 -0.089 0.000 1.287 93 S CA -0.554 57.583 58.200 -0.105 0.000 0.990 93 S CB 0.555 63.698 63.200 -0.095 0.000 0.950 93 S HN 0.403 nan 8.310 nan 0.000 0.561 94 I N 1.206 121.760 120.570 -0.027 0.000 2.583 94 I HA 0.314 4.485 4.170 0.001 0.000 0.276 94 I C -2.773 173.334 176.117 -0.016 0.000 1.089 94 I CA -2.245 59.058 61.300 0.006 0.000 1.103 94 I CB 1.566 39.605 38.000 0.066 0.000 1.209 94 I HN 0.387 nan 8.210 nan 0.000 0.484 95 P HA 0.026 nan 4.420 nan 0.000 0.261 95 P C 1.081 178.357 177.300 -0.038 0.000 1.173 95 P CA 1.086 64.154 63.100 -0.053 0.000 0.760 95 P CB 0.641 32.312 31.700 -0.048 0.000 0.783 96 G N 2.626 111.392 108.800 -0.057 0.000 2.241 96 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 96 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 96 G C 0.995 175.881 174.900 -0.024 0.000 0.998 96 G CA 0.251 45.328 45.100 -0.040 0.000 0.621 96 G HN 0.517 nan 8.290 nan 0.000 0.519 97 K N -0.671 119.720 120.400 -0.015 0.000 2.567 97 K HA 0.233 4.553 4.320 0.001 0.000 0.199 97 K C 0.632 177.250 176.600 0.029 0.000 1.412 97 K CA 0.647 56.940 56.287 0.011 0.000 1.020 97 K CB 0.980 33.496 32.500 0.026 0.000 1.487 97 K HN 0.376 nan 8.250 nan 0.000 0.531 98 K N 0.728 121.143 120.400 0.024 0.000 2.578 98 K HA 0.484 4.804 4.320 0.001 0.000 0.250 98 K C -0.085 176.521 176.600 0.009 0.000 0.955 98 K CA -0.076 56.241 56.287 0.051 0.000 0.825 98 K CB 1.826 34.374 32.500 0.081 0.000 1.151 98 K HN -0.038 nan 8.250 nan 0.000 0.432 99 A N 4.066 126.904 122.820 0.030 0.000 1.911 99 A HA 0.077 4.397 4.320 0.001 0.000 0.212 99 A C 0.608 178.172 177.584 -0.033 0.000 1.189 99 A CA 0.411 52.432 52.037 -0.027 0.000 0.639 99 A CB 0.082 19.093 19.000 0.018 0.000 0.839 99 A HN 0.447 nan 8.150 nan 0.000 0.449 100 V N 1.571 121.466 119.914 -0.031 0.000 2.811 100 V HA 0.364 4.484 4.120 0.001 0.000 0.302 100 V C -0.194 175.789 176.094 -0.186 0.000 1.063 100 V CA 0.077 62.242 62.300 -0.225 0.000 1.088 100 V CB 0.983 32.591 31.823 -0.359 0.000 0.982 100 V HN 0.725 nan 8.190 nan 0.000 0.485 101 E N 4.357 124.406 120.200 -0.252 0.000 2.413 101 E HA 0.792 5.142 4.350 0.001 0.000 0.277 101 E C -1.380 175.041 176.600 -0.297 0.000 0.958 101 E CA -0.802 55.473 56.400 -0.208 0.000 0.779 101 E CB 2.268 31.914 29.700 -0.089 0.000 1.278 101 E HN 0.753 nan 8.360 nan 0.000 0.456 102 S N 0.467 115.928 115.700 -0.399 0.000 2.587 102 S HA 0.648 5.119 4.470 0.001 0.000 0.269 102 S C -1.628 172.725 174.600 -0.411 0.000 1.154 102 S CA -1.018 56.996 58.200 -0.310 0.000 0.824 102 S CB 1.247 64.254 63.200 -0.323 0.000 1.118 102 S HN 0.586 nan 8.310 nan 0.000 0.462 103 F N 1.288 121.128 119.950 -0.183 0.000 2.507 103 F HA 0.703 5.230 4.527 0.001 0.000 0.328 103 F C -0.510 175.334 175.800 0.074 0.000 1.136 103 F CA -0.787 57.219 58.000 0.011 0.000 0.930 103 F CB 1.417 40.613 39.000 0.326 0.000 1.166 103 F HN 1.057 nan 8.300 nan 0.000 0.436 104 C N 8.159 127.161 119.300 -0.496 0.000 2.382 104 C HA 0.829 5.289 4.460 0.001 0.000 0.327 104 C C -1.146 173.529 174.990 -0.525 0.000 1.250 104 C CA -0.421 58.366 59.018 -0.385 0.000 1.707 104 C CB -0.358 27.261 27.740 -0.202 0.000 2.272 104 C HN 0.855 nan 8.230 nan 0.000 0.506 105 Y N 4.226 124.282 120.300 -0.407 0.000 2.581 105 Y HA 0.824 5.374 4.550 0.000 0.000 0.345 105 Y C -1.028 174.838 175.900 -0.056 0.000 1.036 105 Y CA -1.374 56.521 58.100 -0.342 0.000 1.042 105 Y CB 0.635 38.843 38.460 -0.422 0.000 1.289 105 Y HN 0.576 nan 8.280 nan 0.000 0.471 106 L N 1.116 122.356 121.223 0.028 0.000 2.491 106 L HA 0.409 4.749 4.340 0.001 0.000 0.264 106 L C 0.048 176.705 176.870 -0.355 0.000 1.053 106 L CA -1.546 53.278 54.840 -0.027 0.000 0.858 106 L CB 0.681 42.781 42.059 0.068 0.000 1.519 106 L HN 0.732 nan 8.230 nan 0.000 0.508 107 N N 1.315 119.621 118.700 -0.657 0.000 2.301 107 N HA -0.048 4.693 4.740 0.001 0.000 0.267 107 N C -1.977 173.084 175.510 -0.747 0.000 1.304 107 N CA -0.704 51.672 53.050 -1.123 0.000 0.851 107 N CB 1.031 38.671 38.487 -1.412 0.000 1.070 107 N HN 0.234 nan 8.380 nan 0.000 0.483 108 P HA -0.022 nan 4.420 nan 0.000 0.225 108 P C 0.443 177.742 177.300 -0.001 0.000 1.148 108 P CA 0.790 63.794 63.100 -0.161 0.000 0.779 108 P CB 0.295 31.948 31.700 -0.079 0.000 0.780 109 N N -1.233 117.458 118.700 -0.016 0.000 2.515 109 N HA -0.021 4.719 4.740 0.001 0.000 0.185 109 N C -0.007 175.648 175.510 0.242 0.000 1.109 109 N CA 0.523 53.646 53.050 0.122 0.000 0.903 109 N CB -0.329 38.260 38.487 0.169 0.000 0.969 109 N HN 0.117 nan 8.380 nan 0.000 0.450 110 F N 2.083 122.020 119.950 -0.020 0.000 2.651 110 F HA 0.132 4.660 4.527 0.002 0.000 0.347 110 F C 1.337 177.151 175.800 0.023 0.000 1.284 110 F CA -0.981 56.949 58.000 -0.117 0.000 1.175 110 F CB -1.249 37.667 39.000 -0.140 0.000 1.542 110 F HN -0.208 nan 8.300 nan 0.000 0.661 111 T N -0.528 114.186 114.554 0.268 0.000 2.897 111 T HA 0.371 4.721 4.350 0.001 0.000 0.278 111 T C -1.767 173.029 174.700 0.160 0.000 0.981 111 T CA -2.062 60.152 62.100 0.190 0.000 0.973 111 T CB 1.730 70.696 68.868 0.164 0.000 1.092 111 T HN 0.009 nan 8.240 nan 0.000 0.543 112 P HA -0.065 nan 4.420 nan 0.000 0.218 112 P C 0.906 178.253 177.300 0.078 0.000 1.148 112 P CA 1.072 64.222 63.100 0.083 0.000 0.822 112 P CB -0.102 31.638 31.700 0.066 0.000 0.784 113 D N -3.258 117.195 120.400 0.088 0.000 2.340 113 D HA -0.102 4.538 4.640 0.001 0.000 0.220 113 D C 0.656 177.004 176.300 0.080 0.000 1.039 113 D CA -0.002 54.036 54.000 0.064 0.000 0.866 113 D CB -1.302 39.524 40.800 0.043 0.000 0.913 113 D HN 0.207 nan 8.370 nan 0.000 0.523 114 H N 1.912 121.001 119.070 0.033 0.000 2.928 114 H HA 0.033 4.589 4.556 0.001 0.000 0.338 114 H C -1.363 173.943 175.328 -0.036 0.000 1.047 114 H CA -0.945 55.122 56.048 0.031 0.000 1.435 114 H CB 1.514 31.334 29.762 0.097 0.000 1.428 114 H HN -0.106 nan 8.280 nan 0.000 0.590 115 P HA -0.166 nan 4.420 nan 0.000 0.216 115 P C 1.258 178.533 177.300 -0.042 0.000 1.150 115 P CA 1.164 64.200 63.100 -0.107 0.000 0.843 115 P CB 0.373 31.969 31.700 -0.174 0.000 0.787 116 R N -0.914 119.640 120.500 0.090 0.000 2.193 116 R HA 0.084 4.424 4.340 0.001 0.000 0.213 116 R C 2.234 178.344 176.300 -0.316 0.000 1.055 116 R CA 0.525 56.443 56.100 -0.303 0.000 0.995 116 R CB -0.776 29.045 30.300 -0.798 0.000 0.893 116 R HN 0.277 nan 8.270 nan 0.000 0.459 117 I N 1.077 121.565 120.570 -0.136 0.000 2.353 117 I HA -0.175 3.995 4.170 0.001 0.000 0.248 117 I C 2.230 178.308 176.117 -0.066 0.000 1.119 117 I CA 1.064 62.297 61.300 -0.110 0.000 1.417 117 I CB -0.770 37.212 38.000 -0.030 0.000 1.078 117 I HN 0.103 nan 8.210 nan 0.000 0.421 118 Q N 0.728 120.506 119.800 -0.037 0.000 2.124 118 Q HA -0.060 4.281 4.340 0.001 0.000 0.202 118 Q C 2.234 178.199 176.000 -0.060 0.000 0.977 118 Q CA 1.665 57.446 55.803 -0.036 0.000 0.850 118 Q CB -0.263 28.459 28.738 -0.026 0.000 0.901 118 Q HN 0.502 nan 8.270 nan 0.000 0.429 119 A N 0.711 123.476 122.820 -0.093 0.000 2.206 119 A HA -0.051 4.269 4.320 0.001 0.000 0.211 119 A C 0.484 177.999 177.584 -0.114 0.000 1.158 119 A CA 0.296 52.271 52.037 -0.103 0.000 0.761 119 A CB -0.150 18.771 19.000 -0.130 0.000 0.801 119 A HN 0.379 nan 8.150 nan 0.000 0.473 120 K N 0.160 120.487 120.400 -0.121 0.000 3.071 120 K HA -0.123 4.197 4.320 0.001 0.000 0.265 120 K C -0.587 175.931 176.600 -0.137 0.000 1.060 120 K CA 0.806 57.030 56.287 -0.105 0.000 0.767 120 K CB -2.525 29.939 32.500 -0.060 0.000 1.241 120 K HN 0.503 nan 8.250 nan 0.000 0.486 121 T N 2.332 116.738 114.554 -0.247 0.000 2.902 121 T HA 0.146 4.496 4.350 0.001 0.000 0.301 121 T C -2.047 172.564 174.700 -0.148 0.000 1.012 121 T CA -0.862 61.041 62.100 -0.328 0.000 1.151 121 T CB 0.573 69.023 68.868 -0.696 0.000 0.946 121 T HN 0.018 nan 8.240 nan 0.000 0.542 122 P HA 0.054 nan 4.420 nan 0.000 0.267 122 P C 1.009 178.376 177.300 0.112 0.000 1.201 122 P CA 0.602 63.727 63.100 0.041 0.000 0.775 122 P CB 0.227 31.989 31.700 0.104 0.000 0.854 123 T N -2.177 112.415 114.554 0.062 0.000 7.013 123 T HA -0.252 4.099 4.350 0.001 0.000 0.288 123 T C 0.058 174.675 174.700 -0.137 0.000 2.146 123 T CA 0.996 63.092 62.100 -0.007 0.000 3.498 123 T CB -2.918 65.966 68.868 0.027 0.000 1.517 123 T HN 0.610 nan 8.240 nan 0.000 1.113 124 H N 2.058 121.034 119.070 -0.158 0.000 2.488 124 H HA 0.837 5.394 4.556 0.001 0.000 0.322 124 H C 0.292 175.499 175.328 -0.202 0.000 1.078 124 H CA -0.300 55.535 56.048 -0.355 0.000 1.260 124 H CB 1.131 30.466 29.762 -0.712 0.000 1.425 124 H HN 0.621 nan 8.280 nan 0.000 0.471 125 E N 1.199 121.417 120.200 0.030 0.000 2.429 125 E HA 0.394 4.744 4.350 0.001 0.000 0.276 125 E C -1.013 175.665 176.600 0.129 0.000 0.953 125 E CA -1.098 55.335 56.400 0.055 0.000 0.787 125 E CB 2.745 32.475 29.700 0.051 0.000 1.307 125 E HN 0.187 nan 8.360 nan 0.000 0.458 126 V N 2.777 122.745 119.914 0.088 0.000 2.432 126 V HA 0.117 4.237 4.120 0.001 0.000 0.271 126 V C 0.087 176.223 176.094 0.069 0.000 1.046 126 V CA -0.811 61.558 62.300 0.115 0.000 0.945 126 V CB 0.580 32.462 31.823 0.097 0.000 0.992 126 V HN 0.557 nan 8.190 nan 0.000 0.471 127 N N 2.902 121.644 118.700 0.070 0.000 2.345 127 N HA 0.121 4.861 4.740 0.001 0.000 0.243 127 N C -0.190 175.225 175.510 -0.158 0.000 1.246 127 N CA 0.048 53.039 53.050 -0.099 0.000 0.863 127 N CB 1.232 39.667 38.487 -0.087 0.000 1.096 127 N HN 0.646 nan 8.380 nan 0.000 0.446 128 V N -0.922 118.802 119.914 -0.317 0.000 2.547 128 V HA 0.772 4.892 4.120 0.001 0.000 0.299 128 V C -0.935 174.973 176.094 -0.309 0.000 1.040 128 V CA -0.888 61.318 62.300 -0.156 0.000 0.913 128 V CB 1.022 32.829 31.823 -0.026 0.000 0.992 128 V HN 0.572 nan 8.190 nan 0.000 0.449 129 W N 2.912 124.349 121.300 0.228 0.000 2.936 129 W HA 0.724 5.386 4.660 0.002 0.000 0.338 129 W C -2.232 174.375 176.519 0.147 0.000 1.121 129 W CA -1.683 55.786 57.345 0.206 0.000 1.209 129 W CB 1.571 31.107 29.460 0.126 0.000 1.420 129 W HN 0.523 nan 8.180 nan 0.000 0.516 130 P HA -0.016 nan 4.420 nan 0.000 0.271 130 P C -0.397 177.065 177.300 0.270 0.000 1.244 130 P CA -0.097 63.134 63.100 0.220 0.000 0.793 130 P CB 0.745 32.449 31.700 0.007 0.000 0.984 131 D N -0.264 120.280 120.400 0.240 0.000 2.458 131 D HA -0.066 4.575 4.640 0.001 0.000 0.243 131 D C 1.226 177.649 176.300 0.206 0.000 1.146 131 D CA 0.150 54.266 54.000 0.194 0.000 0.877 131 D CB 0.546 41.434 40.800 0.146 0.000 1.176 131 D HN 0.314 nan 8.370 nan 0.000 0.461 132 E N 2.042 122.333 120.200 0.151 0.000 2.097 132 E HA -0.239 4.111 4.350 0.001 0.000 0.196 132 E C 1.714 178.371 176.600 0.096 0.000 1.000 132 E CA 2.416 58.889 56.400 0.123 0.000 0.804 132 E CB -0.369 29.372 29.700 0.068 0.000 0.740 132 E HN 0.681 nan 8.360 nan 0.000 0.454 133 T N -1.599 112.995 114.554 0.067 0.000 2.867 133 T HA -0.074 4.276 4.350 0.001 0.000 0.268 133 T C 1.664 176.361 174.700 -0.004 0.000 1.057 133 T CA 1.010 63.128 62.100 0.030 0.000 1.136 133 T CB -0.142 68.740 68.868 0.022 0.000 0.874 133 T HN 0.031 nan 8.240 nan 0.000 0.466 134 K N 0.565 120.963 120.400 -0.002 0.000 2.243 134 K HA 0.031 4.351 4.320 0.001 0.000 0.201 134 K C 0.498 176.851 176.600 -0.412 0.000 1.051 134 K CA 0.732 56.927 56.287 -0.154 0.000 0.970 134 K CB 0.097 32.543 32.500 -0.091 0.000 0.755 134 K HN 0.585 nan 8.250 nan 0.000 0.465 135 H N 0.875 119.975 119.070 0.051 0.000 2.379 135 H HA 0.218 4.774 4.556 0.000 0.000 0.229 135 H C -2.499 172.894 175.328 0.108 0.000 1.423 135 H CA -1.998 54.095 56.048 0.074 0.000 1.375 135 H CB 0.766 30.587 29.762 0.099 0.000 1.592 135 H HN -0.006 nan 8.280 nan 0.000 0.507 136 P HA 0.021 nan 4.420 nan 0.000 0.264 136 P C 1.246 178.613 177.300 0.111 0.000 1.193 136 P CA 1.105 64.256 63.100 0.086 0.000 0.763 136 P CB 0.914 32.635 31.700 0.035 0.000 0.810 137 G N 2.867 111.722 108.800 0.091 0.000 2.205 137 G HA2 -0.387 3.574 3.960 0.001 0.000 0.261 137 G HA3 -0.387 3.574 3.960 0.001 0.000 0.261 137 G C 0.593 175.559 174.900 0.110 0.000 0.980 137 G CA 0.300 45.447 45.100 0.078 0.000 0.632 137 G HN 0.499 nan 8.290 nan 0.000 0.533 138 F N 1.282 121.241 119.950 0.016 0.000 2.113 138 F HA 0.054 4.580 4.527 -0.001 0.000 0.297 138 F C 2.619 178.343 175.800 -0.126 0.000 1.103 138 F CA 2.543 60.546 58.000 0.005 0.000 1.248 138 F CB -0.408 38.607 39.000 0.025 0.000 0.999 138 F HN 0.337 nan 8.300 nan 0.000 0.475 139 Q N 0.188 119.718 119.800 -0.451 0.000 2.061 139 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 139 Q C 1.802 177.307 176.000 -0.825 0.000 0.984 139 Q CA 2.230 57.388 55.803 -1.076 0.000 0.846 139 Q CB -0.319 27.807 28.738 -1.021 0.000 0.902 139 Q HN 0.414 nan 8.270 nan 0.000 0.421 140 D N -0.205 119.937 120.400 -0.430 0.000 2.117 140 D HA -0.152 4.488 4.640 0.001 0.000 0.197 140 D C 1.597 177.763 176.300 -0.223 0.000 0.987 140 D CA 0.875 54.709 54.000 -0.278 0.000 0.829 140 D CB -0.371 40.349 40.800 -0.134 0.000 0.961 140 D HN 0.288 nan 8.370 nan 0.000 0.460 141 F N 1.875 121.675 119.950 -0.250 0.000 2.102 141 F HA -0.140 4.387 4.527 0.000 0.000 0.298 141 F C 2.232 177.925 175.800 -0.180 0.000 1.105 141 F CA 1.621 59.525 58.000 -0.159 0.000 1.239 141 F CB -0.231 38.703 39.000 -0.110 0.000 0.991 141 F HN -0.068 nan 8.300 nan 0.000 0.474 142 A N 0.027 122.564 122.820 -0.472 0.000 1.898 142 A HA -0.173 4.148 4.320 0.001 0.000 0.216 142 A C 2.128 179.559 177.584 -0.255 0.000 1.181 142 A CA 1.780 53.559 52.037 -0.430 0.000 0.620 142 A CB -0.868 17.645 19.000 -0.812 0.000 0.819 142 A HN 0.561 nan 8.150 nan 0.000 0.442 143 E N -1.025 118.947 120.200 -0.379 0.000 2.077 143 E HA -0.245 4.105 4.350 0.001 0.000 0.193 143 E C 2.235 178.761 176.600 -0.123 0.000 0.989 143 E CA 1.348 57.622 56.400 -0.209 0.000 0.800 143 E CB -0.120 29.439 29.700 -0.235 0.000 0.746 143 E HN 0.657 nan 8.360 nan 0.000 0.452 144 Q N 0.177 119.894 119.800 -0.138 0.000 2.170 144 Q HA -0.211 4.130 4.340 0.001 0.000 0.203 144 Q C 1.777 177.702 176.000 -0.126 0.000 0.976 144 Q CA 1.358 57.127 55.803 -0.057 0.000 0.858 144 Q CB -0.395 28.273 28.738 -0.117 0.000 0.907 144 Q HN 0.394 nan 8.270 nan 0.000 0.433 145 Y N -0.471 119.591 120.300 -0.396 0.000 2.181 145 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 145 Y C 1.945 177.716 175.900 -0.215 0.000 1.146 145 Y CA 1.905 59.805 58.100 -0.333 0.000 1.164 145 Y CB -0.720 37.510 38.460 -0.383 0.000 0.982 145 Y HN 0.307 nan 8.280 nan 0.000 0.515 146 Y N -0.829 119.209 120.300 -0.437 0.000 2.114 146 Y HA -0.350 4.200 4.550 -0.000 0.000 0.282 146 Y C 1.869 177.327 175.900 -0.738 0.000 1.165 146 Y CA 2.299 59.997 58.100 -0.669 0.000 1.148 146 Y CB -0.704 37.381 38.460 -0.625 0.000 0.972 146 Y HN 0.214 nan 8.280 nan 0.000 0.504 147 W N 0.198 121.481 121.300 -0.029 0.000 2.436 147 W HA -0.119 4.541 4.660 -0.001 0.000 0.284 147 W C 2.029 178.477 176.519 -0.119 0.000 1.225 147 W CA 0.515 57.823 57.345 -0.061 0.000 1.271 147 W CB -0.243 29.175 29.460 -0.069 0.000 1.114 147 W HN 0.039 nan 8.180 nan 0.000 0.559 148 D N 0.013 120.377 120.400 -0.060 0.000 2.097 148 D HA -0.173 4.467 4.640 0.001 0.000 0.197 148 D C 2.269 178.417 176.300 -0.253 0.000 0.984 148 D CA 1.276 55.218 54.000 -0.096 0.000 0.826 148 D CB -0.877 39.870 40.800 -0.089 0.000 0.973 148 D HN -0.004 nan 8.370 nan 0.000 0.460 149 V N 0.210 119.709 119.914 -0.692 0.000 2.667 149 V HA -0.155 3.965 4.120 0.001 0.000 0.252 149 V C 1.955 177.634 176.094 -0.692 0.000 1.065 149 V CA 0.999 62.769 62.300 -0.884 0.000 1.083 149 V CB -0.437 30.550 31.823 -1.392 0.000 0.692 149 V HN 0.095 nan 8.190 nan 0.000 0.468 150 F N 1.537 121.070 119.950 -0.694 0.000 2.095 150 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 150 F C 2.146 178.020 175.800 0.123 0.000 1.104 150 F CA 2.149 60.083 58.000 -0.110 0.000 1.232 150 F CB -0.751 38.250 39.000 0.002 0.000 0.987 150 F HN 0.217 nan 8.300 nan 0.000 0.475 151 G N 0.468 109.451 108.800 0.304 0.000 2.418 151 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 151 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 151 G C 1.527 176.553 174.900 0.208 0.000 1.158 151 G CA 0.962 46.240 45.100 0.296 0.000 0.771 151 G HN 0.436 nan 8.290 nan 0.000 0.545 152 L N 1.195 122.497 121.223 0.131 0.000 2.017 152 L HA 0.004 4.345 4.340 0.001 0.000 0.208 152 L C 2.807 179.646 176.870 -0.051 0.000 1.073 152 L CA 2.530 57.432 54.840 0.103 0.000 0.745 152 L CB -0.743 41.292 42.059 -0.039 0.000 0.894 152 L HN 0.158 nan 8.230 nan 0.000 0.432 153 S N -0.835 114.819 115.700 -0.077 0.000 2.402 153 S HA -0.136 4.335 4.470 0.001 0.000 0.229 153 S C 1.980 176.497 174.600 -0.139 0.000 1.021 153 S CA 1.249 59.385 58.200 -0.108 0.000 0.974 153 S CB -0.316 62.856 63.200 -0.046 0.000 0.800 153 S HN 0.570 nan 8.310 nan 0.000 0.484 154 S N 1.751 117.429 115.700 -0.037 0.000 2.368 154 S HA -0.057 4.414 4.470 0.001 0.000 0.225 154 S C 2.304 176.884 174.600 -0.033 0.000 1.030 154 S CA 0.999 59.212 58.200 0.020 0.000 0.999 154 S CB -0.508 62.738 63.200 0.077 0.000 0.844 154 S HN 0.620 nan 8.310 nan 0.000 0.459 155 A N 1.584 124.315 122.820 -0.149 0.000 1.877 155 A HA -0.053 4.268 4.320 0.001 0.000 0.216 155 A C 2.122 179.612 177.584 -0.158 0.000 1.186 155 A CA 1.284 53.136 52.037 -0.309 0.000 0.620 155 A CB -0.832 17.617 19.000 -0.917 0.000 0.822 155 A HN 0.455 nan 8.150 nan 0.000 0.443 156 L N -0.627 120.542 121.223 -0.089 0.000 2.042 156 L HA -0.210 4.131 4.340 0.001 0.000 0.210 156 L C 2.563 179.552 176.870 0.198 0.000 1.076 156 L CA 1.205 56.087 54.840 0.070 0.000 0.749 156 L CB -0.630 41.508 42.059 0.130 0.000 0.893 156 L HN 0.372 nan 8.230 nan 0.000 0.432 157 L N -0.350 120.946 121.223 0.122 0.000 2.131 157 L HA -0.229 4.111 4.340 0.001 0.000 0.210 157 L C 2.637 179.701 176.870 0.324 0.000 1.092 157 L CA 1.328 56.293 54.840 0.208 0.000 0.759 157 L CB -0.482 41.619 42.059 0.069 0.000 0.903 157 L HN 0.267 nan 8.230 nan 0.000 0.435 158 K N -0.032 120.475 120.400 0.178 0.000 2.063 158 K HA -0.139 4.182 4.320 0.001 0.000 0.208 158 K C 2.149 178.839 176.600 0.149 0.000 1.048 158 K CA 1.403 57.780 56.287 0.149 0.000 0.928 158 K CB -0.502 32.034 32.500 0.059 0.000 0.713 158 K HN 0.398 nan 8.250 nan 0.000 0.442 159 G N 0.111 108.971 108.800 0.100 0.000 2.402 159 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 159 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 159 G C 1.221 176.174 174.900 0.089 0.000 1.162 159 G CA 0.641 45.759 45.100 0.030 0.000 0.777 159 G HN 0.232 nan 8.290 nan 0.000 0.539 160 Y N 1.266 121.684 120.300 0.197 0.000 2.224 160 Y HA 0.011 4.561 4.550 0.000 0.000 0.289 160 Y C 3.136 179.324 175.900 0.480 0.000 1.146 160 Y CA 0.940 59.240 58.100 0.333 0.000 1.182 160 Y CB -0.099 38.526 38.460 0.275 0.000 0.983 160 Y HN 0.275 nan 8.280 nan 0.000 0.524 161 A N 0.097 123.288 122.820 0.618 0.000 1.858 161 A HA -0.161 4.160 4.320 0.001 0.000 0.216 161 A C 2.197 179.855 177.584 0.123 0.000 1.190 161 A CA 1.565 53.794 52.037 0.320 0.000 0.617 161 A CB -1.098 18.038 19.000 0.227 0.000 0.827 161 A HN 0.455 nan 8.150 nan 0.000 0.443 162 L N -0.654 120.640 121.223 0.118 0.000 2.079 162 L HA -0.231 4.109 4.340 0.001 0.000 0.210 162 L C 3.082 179.993 176.870 0.068 0.000 1.081 162 L CA 1.062 55.934 54.840 0.052 0.000 0.752 162 L CB -0.590 41.493 42.059 0.039 0.000 0.896 162 L HN 0.457 nan 8.230 nan 0.000 0.433 163 A N -0.008 122.891 122.820 0.132 0.000 1.940 163 A HA -0.150 4.170 4.320 0.001 0.000 0.219 163 A C 2.035 179.755 177.584 0.225 0.000 1.176 163 A CA 1.409 53.553 52.037 0.179 0.000 0.631 163 A CB -0.612 18.527 19.000 0.231 0.000 0.814 163 A HN 0.424 nan 8.150 nan 0.000 0.446 164 L N -0.930 120.411 121.223 0.198 0.000 2.627 164 L HA 0.245 4.585 4.340 0.001 0.000 0.232 164 L C 1.496 178.339 176.870 -0.045 0.000 1.150 164 L CA 0.426 55.332 54.840 0.110 0.000 0.917 164 L CB -0.189 41.971 42.059 0.168 0.000 1.104 164 L HN 0.567 nan 8.230 nan 0.000 0.445 165 G N -0.445 108.321 108.800 -0.058 0.000 2.143 165 G HA2 -0.231 3.730 3.960 0.001 0.000 0.248 165 G HA3 -0.231 3.730 3.960 0.001 0.000 0.248 165 G C 0.325 175.086 174.900 -0.230 0.000 0.991 165 G CA 0.040 45.065 45.100 -0.126 0.000 0.689 165 G HN 0.196 nan 8.290 nan 0.000 0.522 166 K N 0.497 120.719 120.400 -0.295 0.000 2.210 166 K HA 0.559 4.879 4.320 0.001 0.000 0.236 166 K C 0.699 177.199 176.600 -0.167 0.000 1.016 166 K CA -0.497 55.559 56.287 -0.384 0.000 0.913 166 K CB 0.878 32.889 32.500 -0.814 0.000 1.141 166 K HN 0.561 nan 8.250 nan 0.000 0.462 167 E N -0.148 119.993 120.200 -0.099 0.000 2.390 167 E HA -0.008 4.342 4.350 0.001 0.000 0.261 167 E C 0.682 177.302 176.600 0.034 0.000 1.076 167 E CA 0.039 56.430 56.400 -0.015 0.000 0.905 167 E CB 0.420 30.125 29.700 0.009 0.000 0.984 167 E HN 0.580 nan 8.360 nan 0.000 0.427 168 E N 2.167 122.394 120.200 0.046 0.000 2.265 168 E HA -0.251 4.100 4.350 0.001 0.000 0.196 168 E C 0.331 176.999 176.600 0.114 0.000 0.996 168 E CA 1.395 57.842 56.400 0.078 0.000 0.832 168 E CB -0.351 29.386 29.700 0.061 0.000 0.756 168 E HN 0.629 nan 8.360 nan 0.000 0.491 169 N N -0.376 118.382 118.700 0.097 0.000 2.276 169 N HA 0.100 4.840 4.740 0.001 0.000 0.212 169 N C 0.429 175.998 175.510 0.099 0.000 1.127 169 N CA -0.259 52.850 53.050 0.098 0.000 0.834 169 N CB -0.019 38.501 38.487 0.055 0.000 1.014 169 N HN 0.126 nan 8.380 nan 0.000 0.491 170 F N 0.384 120.285 119.950 -0.082 0.000 2.126 170 F HA -0.174 4.353 4.527 0.000 0.000 0.299 170 F C 1.045 176.758 175.800 -0.145 0.000 1.096 170 F CA 1.733 59.608 58.000 -0.208 0.000 1.255 170 F CB 0.001 38.740 39.000 -0.435 0.000 0.997 170 F HN 0.035 nan 8.300 nan 0.000 0.479 171 F N -0.753 119.354 119.950 0.261 0.000 2.374 171 F HA 0.211 4.739 4.527 0.001 0.000 0.291 171 F C 2.431 178.326 175.800 0.158 0.000 1.084 171 F CA 0.520 58.631 58.000 0.185 0.000 1.413 171 F CB -1.052 38.055 39.000 0.177 0.000 1.099 171 F HN -0.053 nan 8.300 nan 0.000 0.534 172 A N 1.368 124.376 122.820 0.312 0.000 2.015 172 A HA -0.176 4.145 4.320 0.001 0.000 0.219 172 A C 2.222 179.924 177.584 0.197 0.000 1.163 172 A CA 1.411 53.604 52.037 0.260 0.000 0.646 172 A CB -0.841 18.283 19.000 0.207 0.000 0.806 172 A HN 0.472 nan 8.150 nan 0.000 0.448 173 R N -1.186 119.351 120.500 0.061 0.000 2.241 173 R HA -0.110 4.231 4.340 0.001 0.000 0.224 173 R C 0.833 177.031 176.300 -0.170 0.000 1.101 173 R CA 1.578 57.624 56.100 -0.089 0.000 0.995 173 R CB -0.613 29.557 30.300 -0.217 0.000 0.870 173 R HN 0.631 nan 8.270 nan 0.000 0.463 174 H N -0.728 118.418 119.070 0.127 0.000 2.551 174 H HA 0.122 4.678 4.556 0.001 0.000 0.271 174 H C -0.643 174.822 175.328 0.229 0.000 0.984 174 H CA -0.083 56.046 56.048 0.135 0.000 1.164 174 H CB 0.199 30.014 29.762 0.089 0.000 1.437 174 H HN 0.143 nan 8.280 nan 0.000 0.550 175 F N 2.651 122.692 119.950 0.152 0.000 2.359 175 F HA 0.317 4.844 4.527 0.000 0.000 0.370 175 F C -0.725 175.270 175.800 0.325 0.000 1.077 175 F CA -0.922 57.167 58.000 0.148 0.000 1.136 175 F CB 0.398 39.396 39.000 -0.002 0.000 1.387 175 F HN -0.305 nan 8.300 nan 0.000 0.468 176 K N 5.998 126.512 120.400 0.189 0.000 2.371 176 K HA 0.378 4.699 4.320 0.001 0.000 0.251 176 K C -2.252 174.413 176.600 0.108 0.000 0.934 176 K CA -2.159 54.243 56.287 0.192 0.000 0.798 176 K CB 1.900 34.488 32.500 0.147 0.000 1.204 176 K HN 0.178 nan 8.250 nan 0.000 0.427 177 P HA -0.131 nan 4.420 nan 0.000 0.218 177 P C 0.295 177.612 177.300 0.029 0.000 1.148 177 P CA 1.231 64.208 63.100 -0.204 0.000 0.822 177 P CB 0.420 31.794 31.700 -0.543 0.000 0.784 178 D N -1.046 119.394 120.400 0.066 0.000 2.269 178 D HA -0.103 4.537 4.640 0.001 0.000 0.208 178 D C 0.979 177.507 176.300 0.380 0.000 0.963 178 D CA 1.253 55.364 54.000 0.186 0.000 0.864 178 D CB -0.210 40.668 40.800 0.131 0.000 0.936 178 D HN 0.374 nan 8.370 nan 0.000 0.505 179 D N -1.842 118.759 120.400 0.334 0.000 2.516 179 D HA -0.031 4.609 4.640 0.001 0.000 0.241 179 D C 0.463 177.019 176.300 0.428 0.000 1.246 179 D CA -0.173 54.117 54.000 0.483 0.000 0.808 179 D CB -0.584 40.466 40.800 0.417 0.000 1.147 179 D HN -0.186 nan 8.370 nan 0.000 0.527 180 T N 0.709 115.427 114.554 0.272 0.000 2.940 180 T HA 0.133 4.483 4.350 0.001 0.000 0.309 180 T C 1.126 175.969 174.700 0.238 0.000 1.056 180 T CA -0.128 62.125 62.100 0.256 0.000 1.137 180 T CB 0.372 69.394 68.868 0.256 0.000 0.976 180 T HN 0.151 nan 8.240 nan 0.000 0.547 181 L N 3.607 124.964 121.223 0.223 0.000 2.612 181 L HA 0.311 4.652 4.340 0.001 0.000 0.230 181 L C 1.632 178.574 176.870 0.120 0.000 1.140 181 L CA -0.433 54.522 54.840 0.193 0.000 0.896 181 L CB -0.694 41.462 42.059 0.161 0.000 1.065 181 L HN 0.723 nan 8.230 nan 0.000 0.447 182 A N 0.460 123.340 122.820 0.100 0.000 2.520 182 A HA 0.334 4.654 4.320 0.001 0.000 0.235 182 A C 0.560 178.145 177.584 0.002 0.000 1.065 182 A CA 0.223 52.210 52.037 -0.083 0.000 0.764 182 A CB 0.145 18.977 19.000 -0.279 0.000 1.002 182 A HN 0.350 nan 8.150 nan 0.000 0.502 183 S N 0.477 116.114 115.700 -0.106 0.000 2.568 183 S HA 0.714 5.185 4.470 0.001 0.000 0.293 183 S C -0.748 173.843 174.600 -0.016 0.000 1.089 183 S CA -0.744 57.468 58.200 0.020 0.000 0.945 183 S CB 1.576 64.815 63.200 0.066 0.000 1.077 183 S HN 0.815 nan 8.310 nan 0.000 0.485 184 V N 1.897 121.731 119.914 -0.134 0.000 2.513 184 V HA 0.588 4.709 4.120 0.001 0.000 0.299 184 V C -0.670 175.311 176.094 -0.189 0.000 1.035 184 V CA -0.635 61.556 62.300 -0.182 0.000 0.889 184 V CB 1.609 33.129 31.823 -0.505 0.000 0.988 184 V HN 0.844 nan 8.190 nan 0.000 0.440 185 V N 6.013 125.905 119.914 -0.036 0.000 2.444 185 V HA 0.443 4.564 4.120 0.001 0.000 0.294 185 V C -0.255 175.902 176.094 0.105 0.000 1.022 185 V CA -0.538 61.759 62.300 -0.004 0.000 0.850 185 V CB 1.656 33.469 31.823 -0.016 0.000 0.992 185 V HN 0.652 nan 8.190 nan 0.000 0.426 186 L N 6.316 127.671 121.223 0.220 0.000 2.315 186 L HA 0.521 4.862 4.340 0.001 0.000 0.278 186 L C -0.383 176.714 176.870 0.379 0.000 1.088 186 L CA -0.019 55.024 54.840 0.339 0.000 0.899 186 L CB 0.209 42.516 42.059 0.414 0.000 1.277 186 L HN 0.503 nan 8.230 nan 0.000 0.431 187 I N 3.063 123.774 120.570 0.235 0.000 2.365 187 I HA 0.348 4.519 4.170 0.001 0.000 0.291 187 I C 0.400 176.520 176.117 0.004 0.000 1.004 187 I CA -0.349 60.973 61.300 0.037 0.000 1.311 187 I CB 1.345 39.311 38.000 -0.057 0.000 1.401 187 I HN 0.555 nan 8.210 nan 0.000 0.491 188 R N 6.108 126.406 120.500 -0.337 0.000 2.295 188 R HA 0.376 4.716 4.340 0.001 0.000 0.324 188 R C -1.767 174.357 176.300 -0.294 0.000 0.968 188 R CA -0.530 55.329 56.100 -0.402 0.000 0.837 188 R CB 0.805 30.639 30.300 -0.775 0.000 1.133 188 R HN 0.489 nan 8.270 nan 0.000 0.450 189 Y N 6.271 126.554 120.300 -0.028 0.000 2.353 189 Y HA 0.341 4.891 4.550 0.000 0.000 0.340 189 Y C -1.801 174.135 175.900 0.060 0.000 0.972 189 Y CA -2.026 56.098 58.100 0.041 0.000 1.157 189 Y CB 1.603 40.103 38.460 0.065 0.000 1.157 189 Y HN 0.510 nan 8.280 nan 0.000 0.495 190 P HA 0.061 nan 4.420 nan 0.000 0.282 190 P C -1.290 176.160 177.300 0.251 0.000 1.259 190 P CA -0.499 62.691 63.100 0.151 0.000 0.826 190 P CB 1.322 33.044 31.700 0.036 0.000 1.064 191 Y N 2.462 122.830 120.300 0.114 0.000 2.335 191 Y HA 0.454 5.004 4.550 0.001 0.000 0.331 191 Y C -0.872 175.089 175.900 0.102 0.000 1.094 191 Y CA 0.149 58.329 58.100 0.133 0.000 1.253 191 Y CB 0.238 38.744 38.460 0.076 0.000 1.203 191 Y HN 0.161 nan 8.280 nan 0.000 0.508 192 L N 6.218 127.115 121.223 -0.543 0.000 2.436 192 L HA 0.361 4.702 4.340 0.001 0.000 0.268 192 L C -1.562 175.003 176.870 -0.507 0.000 0.974 192 L CA -0.873 53.685 54.840 -0.470 0.000 0.826 192 L CB 2.140 43.931 42.059 -0.446 0.000 1.291 192 L HN 0.564 nan 8.230 nan 0.000 0.406 193 D N 3.932 124.121 120.400 -0.351 0.000 2.473 193 D HA 0.467 5.108 4.640 0.001 0.000 0.253 193 D C -2.194 174.076 176.300 -0.051 0.000 1.233 193 D CA -0.891 53.015 54.000 -0.156 0.000 0.908 193 D CB 1.582 42.349 40.800 -0.056 0.000 1.170 193 D HN 0.256 nan 8.370 nan 0.000 0.558 194 P HA 0.240 nan 4.420 nan 0.000 0.276 194 P C -1.078 176.232 177.300 0.017 0.000 1.244 194 P CA -0.465 62.644 63.100 0.016 0.000 0.801 194 P CB 0.685 32.398 31.700 0.023 0.000 1.006 195 Y N 2.590 122.883 120.300 -0.010 0.000 2.350 195 Y HA 0.237 4.787 4.550 0.000 0.000 0.340 195 Y C -1.684 174.200 175.900 -0.026 0.000 1.006 195 Y CA -2.048 56.066 58.100 0.024 0.000 1.166 195 Y CB 0.875 39.452 38.460 0.196 0.000 1.168 195 Y HN 0.278 nan 8.280 nan 0.000 0.502 196 P HA -0.027 nan 4.420 nan 0.000 0.266 196 P C 0.006 177.346 177.300 0.066 0.000 1.215 196 P CA 0.216 63.327 63.100 0.018 0.000 0.763 196 P CB 1.120 32.788 31.700 -0.054 0.000 0.806 197 E N 2.858 123.053 120.200 -0.009 0.000 2.209 197 E HA -0.167 4.184 4.350 0.001 0.000 0.196 197 E C 1.808 178.377 176.600 -0.051 0.000 0.993 197 E CA 1.488 57.843 56.400 -0.074 0.000 0.819 197 E CB -0.318 29.334 29.700 -0.080 0.000 0.745 197 E HN 0.599 nan 8.360 nan 0.000 0.477 198 A N 0.910 123.720 122.820 -0.016 0.000 2.121 198 A HA 0.055 4.375 4.320 0.001 0.000 0.218 198 A C 2.124 179.720 177.584 0.020 0.000 1.154 198 A CA 1.251 53.285 52.037 -0.005 0.000 0.679 198 A CB -0.100 18.900 19.000 0.000 0.000 0.795 198 A HN 0.193 nan 8.150 nan 0.000 0.458 199 A N -0.719 122.134 122.820 0.055 0.000 2.307 199 A HA 0.504 4.824 4.320 0.001 0.000 0.218 199 A C 0.470 178.138 177.584 0.140 0.000 1.228 199 A CA -0.078 52.036 52.037 0.129 0.000 0.857 199 A CB -0.267 18.846 19.000 0.188 0.000 0.897 199 A HN 0.392 nan 8.150 nan 0.000 0.495 200 I N 0.514 121.077 120.570 -0.012 0.000 2.389 200 I HA 0.283 4.454 4.170 0.001 0.000 0.288 200 I C -0.442 175.623 176.117 -0.087 0.000 0.999 200 I CA -0.608 60.604 61.300 -0.148 0.000 1.129 200 I CB 1.919 39.611 38.000 -0.512 0.000 1.288 200 I HN 0.034 nan 8.210 nan 0.000 0.444 201 K N 3.519 123.899 120.400 -0.033 0.000 2.095 201 K HA 0.649 4.969 4.320 0.001 0.000 0.252 201 K C -0.604 175.975 176.600 -0.036 0.000 0.977 201 K CA -0.592 55.679 56.287 -0.026 0.000 0.900 201 K CB 1.545 34.043 32.500 -0.003 0.000 1.060 201 K HN 0.423 nan 8.250 nan 0.000 0.449 202 T N 1.066 115.601 114.554 -0.031 0.000 2.841 202 T HA 0.485 4.835 4.350 0.001 0.000 0.285 202 T C -0.573 174.120 174.700 -0.011 0.000 0.991 202 T CA -0.765 61.318 62.100 -0.028 0.000 0.966 202 T CB 1.537 70.383 68.868 -0.037 0.000 0.962 202 T HN 0.667 nan 8.240 nan 0.000 0.438 203 A N 2.110 124.920 122.820 -0.015 0.000 2.296 203 A HA 0.719 5.040 4.320 0.001 0.000 0.264 203 A C 1.765 179.346 177.584 -0.006 0.000 1.097 203 A CA 0.045 52.074 52.037 -0.013 0.000 0.811 203 A CB -0.209 18.747 19.000 -0.074 0.000 1.072 203 A HN 1.033 nan 8.150 nan 0.000 0.495 204 A N 0.249 123.074 122.820 0.008 0.000 1.978 204 A HA -0.148 4.172 4.320 0.001 0.000 0.220 204 A C 1.365 178.950 177.584 0.001 0.000 1.170 204 A CA 2.137 54.180 52.037 0.010 0.000 0.636 204 A CB -0.650 18.361 19.000 0.018 0.000 0.810 204 A HN 0.910 nan 8.150 nan 0.000 0.448 205 D N -2.464 117.931 120.400 -0.008 0.000 2.328 205 D HA 0.295 4.936 4.640 0.001 0.000 0.226 205 D C 1.124 177.420 176.300 -0.008 0.000 1.066 205 D CA 0.908 54.907 54.000 -0.002 0.000 0.861 205 D CB -0.490 40.315 40.800 0.009 0.000 0.912 205 D HN 0.756 nan 8.370 nan 0.000 0.521 206 G N -0.578 108.215 108.800 -0.013 0.000 2.195 206 G HA2 -0.264 3.696 3.960 0.001 0.000 0.246 206 G HA3 -0.264 3.696 3.960 0.001 0.000 0.246 206 G C 0.425 175.318 174.900 -0.011 0.000 0.984 206 G CA 0.252 45.346 45.100 -0.010 0.000 0.633 206 G HN 0.454 nan 8.290 nan 0.000 0.525 207 T N 2.192 116.733 114.554 -0.021 0.000 2.888 207 T HA 0.397 4.747 4.350 0.001 0.000 0.301 207 T C 0.613 175.315 174.700 0.004 0.000 1.001 207 T CA 0.265 62.358 62.100 -0.011 0.000 1.147 207 T CB 0.978 69.816 68.868 -0.050 0.000 0.931 207 T HN 0.357 nan 8.240 nan 0.000 0.541 208 K N 3.279 123.708 120.400 0.047 0.000 2.339 208 K HA 0.411 4.731 4.320 0.001 0.000 0.286 208 K C -0.365 176.313 176.600 0.130 0.000 1.050 208 K CA -0.159 56.165 56.287 0.063 0.000 0.956 208 K CB 0.490 33.048 32.500 0.098 0.000 0.990 208 K HN 0.443 nan 8.250 nan 0.000 0.475 209 L N 1.122 122.405 121.223 0.100 0.000 2.354 209 L HA 0.278 4.618 4.340 0.001 0.000 0.264 209 L C 0.741 177.728 176.870 0.194 0.000 1.008 209 L CA -0.576 54.345 54.840 0.136 0.000 0.819 209 L CB 2.163 44.268 42.059 0.077 0.000 1.339 209 L HN 0.607 nan 8.230 nan 0.000 0.420 210 S N 0.630 116.478 115.700 0.247 0.000 2.483 210 S HA 0.239 4.709 4.470 0.001 0.000 0.221 210 S C -0.404 174.428 174.600 0.385 0.000 1.030 210 S CA 0.341 58.741 58.200 0.333 0.000 0.925 210 S CB 0.299 63.721 63.200 0.370 0.000 0.795 210 S HN 0.415 nan 8.310 nan 0.000 0.511 211 F N 1.732 121.765 119.950 0.139 0.000 2.588 211 F HA 0.408 4.936 4.527 0.002 0.000 0.314 211 F C -0.467 175.391 175.800 0.096 0.000 1.134 211 F CA -0.879 57.184 58.000 0.105 0.000 0.961 211 F CB 1.161 40.234 39.000 0.121 0.000 1.239 211 F HN -0.212 nan 8.300 nan 0.000 0.448 212 E N 4.040 124.032 120.200 -0.347 0.000 2.376 212 E HA 0.037 4.388 4.350 0.001 0.000 0.254 212 E C -0.456 176.106 176.600 -0.063 0.000 1.213 212 E CA -0.285 55.995 56.400 -0.200 0.000 0.945 212 E CB 0.529 30.035 29.700 -0.323 0.000 1.057 212 E HN 0.669 nan 8.360 nan 0.000 0.479 213 W N 2.832 124.129 121.300 -0.005 0.000 2.231 213 W HA 0.094 4.754 4.660 0.000 0.000 0.341 213 W C -0.107 176.471 176.519 0.098 0.000 1.298 213 W CA 0.057 57.441 57.345 0.066 0.000 1.266 213 W CB -0.283 29.240 29.460 0.104 0.000 1.172 213 W HN 0.490 nan 8.180 nan 0.000 0.568 214 H N -0.691 118.441 119.070 0.105 0.000 2.950 214 H HA 0.387 4.943 4.556 0.000 0.000 0.307 214 H C -1.723 173.635 175.328 0.050 0.000 1.403 214 H CA -0.953 55.067 56.048 -0.046 0.000 1.145 214 H CB 0.664 30.349 29.762 -0.129 0.000 1.844 214 H HN 0.550 nan 8.280 nan 0.000 0.515 215 E N 0.718 120.989 120.200 0.119 0.000 2.242 215 E HA 0.215 4.565 4.350 0.001 0.000 0.275 215 E C -0.859 175.912 176.600 0.286 0.000 1.002 215 E CA -0.882 55.610 56.400 0.153 0.000 0.841 215 E CB 1.337 31.147 29.700 0.183 0.000 1.109 215 E HN 0.342 nan 8.360 nan 0.000 0.394 216 D N 1.039 121.654 120.400 0.359 0.000 2.345 216 D HA 0.085 4.725 4.640 0.001 0.000 0.247 216 D C -0.635 175.796 176.300 0.218 0.000 1.108 216 D CA -0.168 54.051 54.000 0.364 0.000 0.894 216 D CB 1.240 42.280 40.800 0.401 0.000 1.203 216 D HN 0.007 nan 8.370 nan 0.000 0.430 217 V N 2.658 122.619 119.914 0.078 0.000 2.299 217 V HA 0.398 4.519 4.120 0.001 0.000 0.255 217 V C 0.173 176.332 176.094 0.109 0.000 1.100 217 V CA 0.026 62.338 62.300 0.020 0.000 0.938 217 V CB -0.559 31.135 31.823 -0.216 0.000 1.139 217 V HN 0.711 nan 8.190 nan 0.000 0.490 218 S N 3.473 119.368 115.700 0.325 0.000 2.645 218 S HA 0.423 4.894 4.470 0.001 0.000 0.268 218 S C -0.234 174.517 174.600 0.252 0.000 1.110 218 S CA -0.598 57.783 58.200 0.303 0.000 0.823 218 S CB 1.609 64.950 63.200 0.235 0.000 1.091 218 S HN 0.289 nan 8.310 nan 0.000 0.466 219 L N 1.155 122.454 121.223 0.127 0.000 2.034 219 L HA 0.535 4.876 4.340 0.001 0.000 0.203 219 L C 0.577 177.322 176.870 -0.208 0.000 1.074 219 L CA 1.843 56.659 54.840 -0.040 0.000 0.748 219 L CB -0.490 41.456 42.059 -0.188 0.000 0.905 219 L HN 0.850 nan 8.230 nan 0.000 0.439 220 I N -4.697 115.718 120.570 -0.258 0.000 2.969 220 I HA 0.492 4.662 4.170 0.001 0.000 0.307 220 I C -0.996 175.027 176.117 -0.156 0.000 1.149 220 I CA -0.616 60.520 61.300 -0.273 0.000 1.008 220 I CB 2.085 39.835 38.000 -0.417 0.000 1.232 220 I HN -0.231 nan 8.210 nan 0.000 0.435 221 T N 3.176 117.657 114.554 -0.122 0.000 2.829 221 T HA 0.598 4.949 4.350 0.001 0.000 0.280 221 T C -0.642 173.980 174.700 -0.130 0.000 0.999 221 T CA -0.484 61.559 62.100 -0.094 0.000 0.983 221 T CB 1.930 70.808 68.868 0.016 0.000 0.968 221 T HN 0.437 nan 8.240 nan 0.000 0.446 222 V N 4.569 124.421 119.914 -0.102 0.000 2.357 222 V HA 0.466 4.587 4.120 0.001 0.000 0.281 222 V C -0.847 175.325 176.094 0.129 0.000 1.015 222 V CA -0.739 61.553 62.300 -0.013 0.000 0.827 222 V CB 1.072 32.879 31.823 -0.028 0.000 1.018 222 V HN 0.660 nan 8.190 nan 0.000 0.432 223 L N 5.583 126.916 121.223 0.182 0.000 2.333 223 L HA 0.641 4.981 4.340 0.001 0.000 0.280 223 L C -1.093 175.884 176.870 0.177 0.000 1.004 223 L CA -0.469 54.466 54.840 0.158 0.000 0.820 223 L CB 1.577 43.652 42.059 0.026 0.000 1.247 223 L HN 0.602 nan 8.230 nan 0.000 0.416 224 Y N 4.391 124.706 120.300 0.026 0.000 2.341 224 Y HA 0.649 5.200 4.550 0.002 0.000 0.337 224 Y C -0.779 175.098 175.900 -0.038 0.000 1.014 224 Y CA -0.193 57.799 58.100 -0.180 0.000 1.111 224 Y CB 1.134 39.422 38.460 -0.285 0.000 1.194 224 Y HN 0.689 nan 8.280 nan 0.000 0.462 225 Q N 3.312 122.552 119.800 -0.933 0.000 2.423 225 Q HA 0.435 4.775 4.340 0.001 0.000 0.278 225 Q C -0.645 174.825 176.000 -0.882 0.000 1.097 225 Q CA -1.223 54.195 55.803 -0.642 0.000 0.809 225 Q CB 2.365 30.954 28.738 -0.249 0.000 1.391 225 Q HN 0.752 nan 8.270 nan 0.000 0.428 226 S N 1.375 116.845 115.700 -0.383 0.000 2.580 226 S HA -0.036 4.435 4.470 0.001 0.000 0.261 226 S C 0.491 174.991 174.600 -0.166 0.000 1.366 226 S CA -0.256 57.842 58.200 -0.171 0.000 0.996 226 S CB 0.119 63.303 63.200 -0.026 0.000 0.902 226 S HN 0.580 nan 8.310 nan 0.000 0.566 227 N N 1.291 119.933 118.700 -0.096 0.000 3.243 227 N HA 0.183 4.923 4.740 0.001 0.000 0.310 227 N C -1.437 174.027 175.510 -0.075 0.000 1.313 227 N CA -0.068 52.929 53.050 -0.089 0.000 1.204 227 N CB -0.575 37.875 38.487 -0.062 0.000 1.483 227 N HN 0.271 nan 8.380 nan 0.000 0.553 228 V N 1.665 121.528 119.914 -0.085 0.000 2.482 228 V HA 0.249 4.369 4.120 0.001 0.000 0.295 228 V C 0.065 176.101 176.094 -0.097 0.000 1.026 228 V CA -1.039 61.209 62.300 -0.087 0.000 0.856 228 V CB 1.586 33.357 31.823 -0.087 0.000 1.001 228 V HN 0.303 nan 8.190 nan 0.000 0.424 229 Q N 3.832 123.580 119.800 -0.087 0.000 2.300 229 Q HA 0.080 4.420 4.340 0.001 0.000 0.280 229 Q C 0.461 176.401 176.000 -0.099 0.000 1.033 229 Q CA 1.145 56.901 55.803 -0.079 0.000 0.903 229 Q CB 0.831 29.532 28.738 -0.063 0.000 1.195 229 Q HN 1.083 nan 8.270 nan 0.000 0.386 230 N N 2.316 120.961 118.700 -0.092 0.000 1.963 230 N HA 0.101 4.841 4.740 0.001 0.000 0.244 230 N C -0.465 175.010 175.510 -0.058 0.000 1.288 230 N CA -0.266 52.724 53.050 -0.101 0.000 0.800 230 N CB -0.018 38.374 38.487 -0.158 0.000 1.293 230 N HN 0.304 nan 8.380 nan 0.000 0.483 231 L N 1.524 122.714 121.223 -0.054 0.000 2.350 231 L HA 0.420 4.761 4.340 0.001 0.000 0.275 231 L C -0.344 176.502 176.870 -0.041 0.000 1.099 231 L CA -0.295 54.526 54.840 -0.031 0.000 0.808 231 L CB 1.367 43.369 42.059 -0.095 0.000 1.149 231 L HN 0.267 nan 8.230 nan 0.000 0.442 232 Q N 1.897 121.719 119.800 0.038 0.000 2.372 232 Q HA 0.560 4.900 4.340 0.001 0.000 0.273 232 Q C -1.383 174.735 176.000 0.195 0.000 1.078 232 Q CA -0.664 55.198 55.803 0.098 0.000 0.806 232 Q CB 3.491 32.329 28.738 0.167 0.000 1.332 232 Q HN 0.394 nan 8.270 nan 0.000 0.435 233 V N 1.564 121.555 119.914 0.128 0.000 2.495 233 V HA 0.296 4.416 4.120 0.001 0.000 0.298 233 V C -0.818 175.265 176.094 -0.018 0.000 1.031 233 V CA -0.462 61.913 62.300 0.125 0.000 0.871 233 V CB 1.813 33.667 31.823 0.051 0.000 0.988 233 V HN 0.817 nan 8.190 nan 0.000 0.432 234 E N 4.000 124.054 120.200 -0.245 0.000 2.290 234 E HA 0.466 4.816 4.350 0.001 0.000 0.277 234 E C -0.093 176.351 176.600 -0.261 0.000 1.035 234 E CA -0.066 55.950 56.400 -0.640 0.000 0.873 234 E CB 0.976 30.155 29.700 -0.869 0.000 1.029 234 E HN 0.958 nan 8.360 nan 0.000 0.419 235 T N 0.264 114.685 114.554 -0.223 0.000 2.773 235 T HA 0.557 4.907 4.350 0.001 0.000 0.278 235 T C 1.003 175.631 174.700 -0.120 0.000 1.011 235 T CA -0.152 61.877 62.100 -0.117 0.000 1.014 235 T CB 1.174 70.006 68.868 -0.061 0.000 1.293 235 T HN 0.324 nan 8.240 nan 0.000 0.554 236 A N 0.062 122.837 122.820 -0.075 0.000 2.019 236 A HA 0.364 4.684 4.320 0.001 0.000 0.219 236 A C 2.203 179.753 177.584 -0.057 0.000 1.164 236 A CA 1.497 53.496 52.037 -0.063 0.000 0.644 236 A CB -1.308 17.667 19.000 -0.041 0.000 0.805 236 A HN 1.310 nan 8.150 nan 0.000 0.449 237 A N -1.292 121.499 122.820 -0.049 0.000 2.370 237 A HA 0.511 4.832 4.320 0.001 0.000 0.238 237 A C 1.203 178.767 177.584 -0.034 0.000 1.289 237 A CA 0.980 52.997 52.037 -0.033 0.000 0.885 237 A CB -1.120 17.869 19.000 -0.019 0.000 0.961 237 A HN 2.034 nan 8.150 nan 0.000 0.499 238 G N -1.443 107.315 108.800 -0.069 0.000 2.549 238 G HA2 -0.108 3.853 3.960 0.001 0.000 0.404 238 G HA3 -0.108 3.853 3.960 0.001 0.000 0.404 238 G C -0.592 174.245 174.900 -0.104 0.000 1.292 238 G CA -0.704 44.355 45.100 -0.069 0.000 0.935 238 G HN 0.310 nan 8.290 nan 0.000 0.512 239 Y N 1.623 121.918 120.300 -0.009 0.000 2.442 239 Y HA 0.484 5.034 4.550 0.000 0.000 0.330 239 Y C 1.355 177.253 175.900 -0.003 0.000 1.129 239 Y CA 0.661 58.761 58.100 -0.000 0.000 1.365 239 Y CB 0.929 39.393 38.460 0.007 0.000 1.233 239 Y HN 0.533 nan 8.280 nan 0.000 0.529 240 Q N 2.043 121.913 119.800 0.117 0.000 2.377 240 Q HA 0.272 4.613 4.340 0.001 0.000 0.271 240 Q C -1.431 174.595 176.000 0.043 0.000 1.077 240 Q CA -1.276 54.563 55.803 0.060 0.000 0.820 240 Q CB 1.988 30.737 28.738 0.018 0.000 1.347 240 Q HN 0.542 nan 8.270 nan 0.000 0.444 241 D N 1.753 122.165 120.400 0.020 0.000 2.351 241 D HA 0.216 4.857 4.640 0.001 0.000 0.251 241 D C -0.493 175.784 176.300 -0.039 0.000 1.137 241 D CA 0.222 54.218 54.000 -0.007 0.000 0.879 241 D CB 0.777 41.574 40.800 -0.006 0.000 1.181 241 D HN 0.334 nan 8.370 nan 0.000 0.448 242 I N 3.278 123.797 120.570 -0.085 0.000 2.312 242 I HA 0.020 4.190 4.170 0.001 0.000 0.291 242 I C 0.806 176.906 176.117 -0.028 0.000 1.031 242 I CA -0.710 60.523 61.300 -0.112 0.000 1.293 242 I CB 0.774 38.595 38.000 -0.299 0.000 1.403 242 I HN 0.027 nan 8.210 nan 0.000 0.484 243 E N 4.707 124.926 120.200 0.031 0.000 2.415 243 E HA 0.230 4.580 4.350 0.001 0.000 0.262 243 E C 0.036 176.681 176.600 0.075 0.000 1.038 243 E CA -0.146 56.274 56.400 0.034 0.000 0.921 243 E CB 0.916 30.632 29.700 0.027 0.000 0.950 243 E HN 0.631 nan 8.360 nan 0.000 0.438 244 A N 2.227 125.045 122.820 -0.002 0.000 2.351 244 A HA 0.273 4.593 4.320 0.001 0.000 0.257 244 A C -0.107 177.374 177.584 -0.172 0.000 1.087 244 A CA -0.184 51.835 52.037 -0.031 0.000 0.798 244 A CB 0.416 19.372 19.000 -0.074 0.000 1.033 244 A HN 0.480 nan 8.150 nan 0.000 0.488 245 D N 0.815 121.034 120.400 -0.302 0.000 2.319 245 D HA 0.135 4.775 4.640 0.001 0.000 0.237 245 D C -0.590 175.537 176.300 -0.288 0.000 1.353 245 D CA -0.354 53.366 54.000 -0.466 0.000 0.992 245 D CB 0.850 41.020 40.800 -1.051 0.000 1.368 245 D HN 0.496 nan 8.370 nan 0.000 0.564 246 D N 1.521 121.817 120.400 -0.174 0.000 2.324 246 D HA -0.079 4.562 4.640 0.001 0.000 0.235 246 D C 1.214 177.570 176.300 0.093 0.000 1.095 246 D CA 0.386 54.324 54.000 -0.103 0.000 0.871 246 D CB -0.083 40.682 40.800 -0.059 0.000 0.906 246 D HN 0.318 nan 8.370 nan 0.000 0.522 247 T N -4.369 110.202 114.554 0.028 0.000 3.014 247 T HA 0.334 4.684 4.350 0.001 0.000 0.250 247 T C 1.051 175.898 174.700 0.244 0.000 1.060 247 T CA 0.125 62.298 62.100 0.121 0.000 1.040 247 T CB 0.362 69.263 68.868 0.055 0.000 0.971 247 T HN 0.121 nan 8.240 nan 0.000 0.497 248 G N -0.516 108.374 108.800 0.150 0.000 2.597 248 G HA2 0.603 4.564 3.960 0.001 0.000 0.317 248 G HA3 0.603 4.564 3.960 0.001 0.000 0.317 248 G C -1.775 173.237 174.900 0.187 0.000 1.230 248 G CA -1.060 44.233 45.100 0.322 0.000 0.996 248 G HN 0.291 nan 8.290 nan 0.000 0.490 249 Y N -0.587 119.880 120.300 0.278 0.000 2.331 249 Y HA 0.417 4.967 4.550 -0.000 0.000 0.338 249 Y C 0.200 176.141 175.900 0.068 0.000 0.992 249 Y CA -0.530 57.653 58.100 0.138 0.000 1.121 249 Y CB 2.056 40.499 38.460 -0.027 0.000 1.184 249 Y HN 0.377 nan 8.280 nan 0.000 0.469 250 L N 5.643 126.878 121.223 0.019 0.000 2.319 250 L HA 0.403 4.743 4.340 0.001 0.000 0.280 250 L C -1.094 175.619 176.870 -0.263 0.000 1.099 250 L CA -0.057 54.555 54.840 -0.380 0.000 0.828 250 L CB -0.075 41.745 42.059 -0.400 0.000 1.150 250 L HN 0.370 nan 8.230 nan 0.000 0.442 251 I N 5.711 125.982 120.570 -0.498 0.000 2.474 251 I HA 0.507 4.677 4.170 0.001 0.000 0.294 251 I C -0.400 175.389 176.117 -0.546 0.000 1.005 251 I CA -0.535 60.423 61.300 -0.571 0.000 1.113 251 I CB 1.451 38.821 38.000 -1.049 0.000 1.289 251 I HN 0.787 nan 8.210 nan 0.000 0.436 252 N N 3.842 122.277 118.700 -0.441 0.000 2.708 252 N HA 0.340 5.081 4.740 0.001 0.000 0.257 252 N C -1.373 173.939 175.510 -0.330 0.000 1.373 252 N CA -0.432 52.278 53.050 -0.567 0.000 0.843 252 N CB 1.720 39.501 38.487 -1.177 0.000 1.503 252 N HN 0.417 nan 8.380 nan 0.000 0.504 253 C N 0.318 119.449 119.300 -0.282 0.000 2.536 253 C HA 0.707 5.167 4.460 0.001 0.000 0.396 253 C C 1.462 176.388 174.990 -0.107 0.000 1.279 253 C CA 0.026 58.920 59.018 -0.206 0.000 2.148 253 C CB 0.107 27.764 27.740 -0.139 0.000 2.584 253 C HN 0.752 nan 8.230 nan 0.000 0.579 254 G N 0.973 109.749 108.800 -0.040 0.000 2.552 254 G HA2 0.436 4.397 3.960 0.001 0.000 0.318 254 G HA3 0.436 4.397 3.960 0.001 0.000 0.318 254 G C 0.838 175.803 174.900 0.107 0.000 1.240 254 G CA 0.242 45.394 45.100 0.087 0.000 1.002 254 G HN 0.845 nan 8.290 nan 0.000 0.493 255 S N -1.533 114.289 115.700 0.203 0.000 2.481 255 S HA -0.147 4.323 4.470 0.001 0.000 0.231 255 S C 1.825 176.472 174.600 0.080 0.000 0.996 255 S CA 0.894 59.205 58.200 0.186 0.000 0.942 255 S CB -0.418 62.937 63.200 0.258 0.000 0.768 255 S HN 0.564 nan 8.310 nan 0.000 0.520 256 Y N 1.548 121.698 120.300 -0.249 0.000 2.242 256 Y HA 0.034 4.585 4.550 0.001 0.000 0.291 256 Y C 2.378 178.185 175.900 -0.154 0.000 1.137 256 Y CA 1.551 59.338 58.100 -0.522 0.000 1.181 256 Y CB -0.362 37.617 38.460 -0.803 0.000 0.989 256 Y HN 0.319 nan 8.280 nan 0.000 0.527 257 M N 0.046 119.629 119.600 -0.029 0.000 2.159 257 M HA -0.091 4.389 4.480 0.001 0.000 0.263 257 M C 2.204 178.472 176.300 -0.054 0.000 1.063 257 M CA 1.956 57.217 55.300 -0.064 0.000 1.110 257 M CB -0.661 31.874 32.600 -0.108 0.000 1.374 257 M HN 0.246 nan 8.290 nan 0.000 0.411 258 A N -1.480 121.328 122.820 -0.021 0.000 1.902 258 A HA -0.218 4.102 4.320 0.001 0.000 0.217 258 A C 2.063 179.613 177.584 -0.056 0.000 1.181 258 A CA 2.119 54.152 52.037 -0.008 0.000 0.623 258 A CB -1.209 17.812 19.000 0.036 0.000 0.818 258 A HN 0.728 nan 8.150 nan 0.000 0.443 259 H N 0.048 119.008 119.070 -0.184 0.000 2.293 259 H HA -0.023 4.534 4.556 0.001 0.000 0.300 259 H C 1.702 176.865 175.328 -0.276 0.000 1.082 259 H CA 2.072 57.979 56.048 -0.236 0.000 1.308 259 H CB -0.297 29.265 29.762 -0.333 0.000 1.375 259 H HN 0.350 nan 8.280 nan 0.000 0.495 260 L N -0.214 120.779 121.223 -0.384 0.000 2.201 260 L HA -0.091 4.250 4.340 0.001 0.000 0.212 260 L C 2.049 178.622 176.870 -0.496 0.000 1.105 260 L CA 1.637 56.269 54.840 -0.346 0.000 0.775 260 L CB -0.385 41.645 42.059 -0.049 0.000 0.913 260 L HN 0.524 nan 8.230 nan 0.000 0.440 261 T N -4.783 109.500 114.554 -0.452 0.000 3.105 261 T HA 0.088 4.439 4.350 0.001 0.000 0.253 261 T C 0.853 175.322 174.700 -0.385 0.000 1.047 261 T CA -0.028 61.716 62.100 -0.593 0.000 0.944 261 T CB -0.211 68.437 68.868 -0.367 0.000 1.016 261 T HN 0.281 nan 8.240 nan 0.000 0.544 262 N N 2.662 121.169 118.700 -0.323 0.000 2.740 262 N HA -0.273 4.468 4.740 0.001 0.000 0.248 262 N C 0.254 175.709 175.510 -0.091 0.000 1.062 262 N CA 1.027 53.954 53.050 -0.205 0.000 0.704 262 N CB -2.342 36.028 38.487 -0.195 0.000 0.968 262 N HN 0.809 nan 8.380 nan 0.000 0.547 263 N N -2.692 115.973 118.700 -0.058 0.000 2.863 263 N HA -0.359 4.381 4.740 0.001 0.000 0.245 263 N C 0.606 176.155 175.510 0.064 0.000 1.001 263 N CA 0.968 54.022 53.050 0.008 0.000 0.901 263 N CB -1.072 37.422 38.487 0.011 0.000 1.124 263 N HN 0.535 nan 8.380 nan 0.000 0.582 264 Y N 0.596 120.843 120.300 -0.088 0.000 2.128 264 Y HA -0.103 4.447 4.550 0.001 0.000 0.284 264 Y C 0.349 176.349 175.900 0.167 0.000 1.154 264 Y CA 1.825 59.901 58.100 -0.040 0.000 1.149 264 Y CB -0.067 38.282 38.460 -0.186 0.000 0.976 264 Y HN 0.197 nan 8.280 nan 0.000 0.505 265 Y N 2.657 122.912 120.300 -0.075 0.000 2.595 265 Y HA 0.251 4.801 4.550 0.001 0.000 0.336 265 Y C 0.188 176.047 175.900 -0.069 0.000 0.996 265 Y CA -1.358 56.674 58.100 -0.114 0.000 1.260 265 Y CB 0.284 38.726 38.460 -0.030 0.000 1.108 265 Y HN -0.129 nan 8.280 nan 0.000 0.509 266 K N 1.939 122.381 120.400 0.070 0.000 2.258 266 K HA 0.365 4.685 4.320 0.001 0.000 0.264 266 K C 0.016 176.626 176.600 0.017 0.000 1.007 266 K CA -0.450 55.858 56.287 0.035 0.000 0.941 266 K CB 0.719 33.228 32.500 0.016 0.000 0.966 266 K HN 0.625 nan 8.250 nan 0.000 0.480 267 A N 4.479 127.319 122.820 0.034 0.000 2.350 267 A HA 0.230 4.551 4.320 0.001 0.000 0.293 267 A C -2.085 175.532 177.584 0.055 0.000 1.231 267 A CA -1.429 50.630 52.037 0.036 0.000 0.883 267 A CB -0.394 18.660 19.000 0.090 0.000 1.133 267 A HN 0.406 nan 8.150 nan 0.000 0.533 268 P HA 0.141 nan 4.420 nan 0.000 0.271 268 P C -0.345 177.120 177.300 0.274 0.000 1.216 268 P CA -0.091 63.072 63.100 0.105 0.000 0.776 268 P CB 0.779 32.515 31.700 0.061 0.000 0.881 269 I N 5.005 125.706 120.570 0.218 0.000 2.416 269 I HA 0.162 4.332 4.170 0.001 0.000 0.288 269 I C 1.135 177.442 176.117 0.317 0.000 1.051 269 I CA 0.351 61.784 61.300 0.222 0.000 1.375 269 I CB -0.419 37.665 38.000 0.140 0.000 1.407 269 I HN 0.608 nan 8.210 nan 0.000 0.516 270 H N 6.391 125.557 119.070 0.160 0.000 2.990 270 H HA 0.762 5.318 4.556 0.001 0.000 0.343 270 H C -1.147 174.312 175.328 0.218 0.000 1.270 270 H CA -1.133 55.048 56.048 0.221 0.000 1.118 270 H CB 2.152 32.051 29.762 0.229 0.000 1.861 270 H HN 0.647 nan 8.280 nan 0.000 0.544 271 R N 0.076 120.764 120.500 0.313 0.000 2.781 271 R HA 0.655 4.996 4.340 0.001 0.000 0.269 271 R C -1.887 174.578 176.300 0.275 0.000 1.025 271 R CA -1.102 55.177 56.100 0.298 0.000 0.914 271 R CB 1.738 32.140 30.300 0.171 0.000 1.236 271 R HN 0.252 nan 8.270 nan 0.000 0.465 272 V N 2.174 122.253 119.914 0.274 0.000 2.334 272 V HA 0.295 4.416 4.120 0.001 0.000 0.281 272 V C 0.023 176.176 176.094 0.098 0.000 1.016 272 V CA -0.872 61.533 62.300 0.175 0.000 0.832 272 V CB 1.259 33.201 31.823 0.198 0.000 0.999 272 V HN 0.610 nan 8.190 nan 0.000 0.439 273 K N 3.070 123.489 120.400 0.032 0.000 2.414 273 K HA 0.029 4.350 4.320 0.001 0.000 0.272 273 K C -0.218 176.400 176.600 0.029 0.000 0.993 273 K CA -0.211 56.093 56.287 0.029 0.000 0.964 273 K CB 0.907 33.396 32.500 -0.017 0.000 0.925 273 K HN 0.696 nan 8.250 nan 0.000 0.487 274 W N 3.732 124.978 121.300 -0.090 0.000 2.253 274 W HA 0.261 4.922 4.660 0.002 0.000 0.322 274 W C -1.160 175.262 176.519 -0.161 0.000 1.342 274 W CA -0.256 57.005 57.345 -0.140 0.000 1.218 274 W CB 0.494 29.854 29.460 -0.167 0.000 1.205 274 W HN 0.111 nan 8.180 nan 0.000 0.551 275 V N 7.033 126.369 119.914 -0.964 0.000 2.686 275 V HA 0.125 4.245 4.120 0.001 0.000 0.306 275 V C -0.366 175.109 176.094 -1.030 0.000 1.065 275 V CA -1.210 60.508 62.300 -0.969 0.000 0.894 275 V CB 1.712 33.260 31.823 -0.459 0.000 1.004 275 V HN 0.522 nan 8.190 nan 0.000 0.424 276 N N 3.426 121.525 118.700 -1.003 0.000 2.807 276 N HA 0.604 5.345 4.740 0.001 0.000 0.259 276 N C -0.447 175.089 175.510 0.043 0.000 1.149 276 N CA 0.267 53.101 53.050 -0.360 0.000 1.042 276 N CB 0.663 39.035 38.487 -0.192 0.000 1.367 276 N HN 0.996 nan 8.380 nan 0.000 0.516 277 A N 1.699 124.571 122.820 0.088 0.000 2.547 277 A HA 0.381 4.701 4.320 0.001 0.000 0.297 277 A C -0.852 176.830 177.584 0.164 0.000 1.056 277 A CA -0.781 51.330 52.037 0.122 0.000 0.688 277 A CB 1.001 19.992 19.000 -0.015 0.000 1.282 277 A HN 0.394 nan 8.150 nan 0.000 0.400 278 E N 1.513 121.812 120.200 0.164 0.000 2.166 278 E HA 0.448 4.799 4.350 0.001 0.000 0.279 278 E C 0.259 176.924 176.600 0.108 0.000 1.095 278 E CA 0.320 56.809 56.400 0.148 0.000 0.888 278 E CB 0.024 29.796 29.700 0.120 0.000 1.041 278 E HN 0.620 nan 8.360 nan 0.000 0.414 279 R N 2.316 122.898 120.500 0.136 0.000 2.766 279 R HA 0.491 4.831 4.340 0.001 0.000 0.270 279 R C -0.917 175.494 176.300 0.185 0.000 1.035 279 R CA -1.057 55.118 56.100 0.125 0.000 0.911 279 R CB 1.041 31.381 30.300 0.066 0.000 1.243 279 R HN 0.355 nan 8.270 nan 0.000 0.460 280 Q N 0.396 120.307 119.800 0.185 0.000 2.365 280 Q HA 0.472 4.813 4.340 0.001 0.000 0.269 280 Q C -1.329 174.796 176.000 0.209 0.000 1.061 280 Q CA -1.011 54.940 55.803 0.245 0.000 0.816 280 Q CB 2.581 31.500 28.738 0.302 0.000 1.325 280 Q HN 0.561 nan 8.270 nan 0.000 0.446 281 S N 2.661 118.511 115.700 0.250 0.000 2.779 281 S HA 0.500 4.970 4.470 0.001 0.000 0.293 281 S C -1.206 173.510 174.600 0.193 0.000 1.150 281 S CA -0.554 57.763 58.200 0.196 0.000 1.057 281 S CB 0.286 63.639 63.200 0.255 0.000 1.021 281 S HN 0.554 nan 8.310 nan 0.000 0.485 282 L N 6.718 128.059 121.223 0.196 0.000 2.581 282 L HA 0.444 4.784 4.340 0.001 0.000 0.241 282 L C -2.330 174.626 176.870 0.143 0.000 1.265 282 L CA -1.735 53.229 54.840 0.206 0.000 0.954 282 L CB 1.117 43.340 42.059 0.272 0.000 1.269 282 L HN 0.419 nan 8.230 nan 0.000 0.475 283 P HA 0.109 nan 4.420 nan 0.000 0.277 283 P C -1.067 176.097 177.300 -0.228 0.000 1.240 283 P CA -0.196 62.750 63.100 -0.256 0.000 0.798 283 P CB 1.345 32.630 31.700 -0.692 0.000 0.979 284 F N 2.985 122.687 119.950 -0.414 0.000 2.427 284 F HA 0.460 4.989 4.527 0.003 0.000 0.348 284 F C -1.097 174.434 175.800 -0.448 0.000 1.125 284 F CA -1.399 56.376 58.000 -0.374 0.000 0.989 284 F CB 0.482 39.319 39.000 -0.273 0.000 1.165 284 F HN 0.082 nan 8.300 nan 0.000 0.442 285 F N 6.100 125.792 119.950 -0.430 0.000 2.390 285 F HA 0.359 4.887 4.527 0.002 0.000 0.361 285 F C 0.069 175.481 175.800 -0.648 0.000 1.124 285 F CA -0.877 56.894 58.000 -0.383 0.000 1.149 285 F CB 0.939 39.823 39.000 -0.194 0.000 1.160 285 F HN 0.055 nan 8.300 nan 0.000 0.501 286 V N 5.075 124.753 119.914 -0.393 0.000 2.370 286 V HA 0.110 4.230 4.120 0.001 0.000 0.257 286 V C -0.086 175.807 176.094 -0.335 0.000 1.064 286 V CA -0.340 61.650 62.300 -0.517 0.000 0.975 286 V CB -0.386 31.092 31.823 -0.575 0.000 1.067 286 V HN 0.626 nan 8.190 nan 0.000 0.485 287 N N 4.593 123.132 118.700 -0.270 0.000 2.370 287 N HA 0.619 5.359 4.740 0.001 0.000 0.303 287 N C -0.189 175.052 175.510 -0.448 0.000 1.103 287 N CA -0.616 52.200 53.050 -0.390 0.000 0.848 287 N CB 2.426 40.891 38.487 -0.036 0.000 1.235 287 N HN 0.359 nan 8.380 nan 0.000 0.496 288 L N -0.116 120.474 121.223 -1.055 0.000 2.855 288 L HA 0.521 4.861 4.340 0.001 0.000 0.204 288 L C 1.579 178.379 176.870 -0.117 0.000 1.206 288 L CA -0.870 53.704 54.840 -0.443 0.000 0.942 288 L CB -0.037 41.694 42.059 -0.548 0.000 1.832 288 L HN 0.452 nan 8.230 nan 0.000 0.522 289 G N -2.004 106.852 108.800 0.094 0.000 2.537 289 G HA2 0.094 4.054 3.960 0.001 0.000 0.273 289 G HA3 0.094 4.054 3.960 0.001 0.000 0.273 289 G C 0.009 175.091 174.900 0.303 0.000 1.189 289 G CA -0.168 45.083 45.100 0.251 0.000 0.881 289 G HN 0.559 nan 8.290 nan 0.000 0.535 290 Y N -0.237 120.222 120.300 0.265 0.000 2.165 290 Y HA -0.127 4.424 4.550 0.000 0.000 0.286 290 Y C 1.972 177.997 175.900 0.207 0.000 1.155 290 Y CA 2.287 60.541 58.100 0.257 0.000 1.164 290 Y CB 0.415 39.081 38.460 0.343 0.000 0.978 290 Y HN 0.415 nan 8.280 nan 0.000 0.513 291 D N -0.824 119.750 120.400 0.290 0.000 2.339 291 D HA 0.070 4.710 4.640 0.001 0.000 0.217 291 D C 0.182 176.572 176.300 0.151 0.000 1.050 291 D CA 0.261 54.370 54.000 0.183 0.000 0.856 291 D CB 0.007 40.935 40.800 0.213 0.000 0.922 291 D HN 0.034 nan 8.370 nan 0.000 0.518 292 S N 0.274 116.074 115.700 0.167 0.000 2.525 292 S HA 0.220 4.691 4.470 0.001 0.000 0.285 292 S C 0.170 174.811 174.600 0.068 0.000 1.283 292 S CA -0.215 58.065 58.200 0.133 0.000 1.072 292 S CB 1.264 64.526 63.200 0.103 0.000 0.867 292 S HN -0.092 nan 8.310 nan 0.000 0.492 293 V N 5.361 125.282 119.914 0.012 0.000 2.577 293 V HA 0.455 4.575 4.120 0.001 0.000 0.303 293 V C -0.294 175.755 176.094 -0.074 0.000 1.042 293 V CA -0.576 61.755 62.300 0.052 0.000 0.872 293 V CB 1.551 33.421 31.823 0.079 0.000 0.998 293 V HN 0.758 nan 8.190 nan 0.000 0.423 294 I N 3.328 123.901 120.570 0.004 0.000 2.354 294 I HA 0.379 4.550 4.170 0.001 0.000 0.292 294 I C -0.385 175.774 176.117 0.069 0.000 0.989 294 I CA -0.620 60.647 61.300 -0.055 0.000 1.188 294 I CB 1.734 39.720 38.000 -0.023 0.000 1.342 294 I HN 0.537 nan 8.210 nan 0.000 0.457 295 D N 8.330 128.784 120.400 0.090 0.000 2.417 295 D HA 0.168 4.808 4.640 0.001 0.000 0.250 295 D C -2.214 174.202 176.300 0.194 0.000 1.166 295 D CA -0.906 53.166 54.000 0.120 0.000 0.881 295 D CB 0.676 41.540 40.800 0.106 0.000 1.164 295 D HN 0.161 nan 8.370 nan 0.000 0.467 296 P HA 0.187 nan 4.420 nan 0.000 0.271 296 P C -0.563 176.813 177.300 0.126 0.000 1.218 296 P CA -0.155 62.938 63.100 -0.012 0.000 0.780 296 P CB 0.387 31.919 31.700 -0.280 0.000 0.901 297 F N -1.221 118.672 119.950 -0.094 0.000 2.754 297 F HA 0.756 5.283 4.527 0.000 0.000 0.320 297 F C -1.318 174.402 175.800 -0.132 0.000 1.156 297 F CA -1.050 56.889 58.000 -0.101 0.000 0.950 297 F CB 1.535 40.476 39.000 -0.098 0.000 1.388 297 F HN 0.048 nan 8.300 nan 0.000 0.485 298 D N 0.998 121.328 120.400 -0.117 0.000 2.386 298 D HA 0.380 5.021 4.640 0.001 0.000 0.247 298 D C -2.401 173.790 176.300 -0.182 0.000 1.336 298 D CA -2.151 51.711 54.000 -0.230 0.000 0.976 298 D CB 2.114 42.818 40.800 -0.160 0.000 1.257 298 D HN 0.207 nan 8.370 nan 0.000 0.570 299 P HA 0.098 nan 4.420 nan 0.000 0.239 299 P C 0.837 177.846 177.300 -0.485 0.000 1.184 299 P CA 0.407 63.258 63.100 -0.414 0.000 0.760 299 P CB 0.298 31.606 31.700 -0.654 0.000 0.884 300 R N -0.864 119.399 120.500 -0.396 0.000 2.290 300 R HA 0.126 4.467 4.340 0.001 0.000 0.197 300 R C 0.456 176.678 176.300 -0.131 0.000 0.913 300 R CA 0.220 56.181 56.100 -0.231 0.000 1.040 300 R CB 0.288 30.507 30.300 -0.135 0.000 0.992 300 R HN 0.189 nan 8.270 nan 0.000 0.500 301 E N 0.510 120.638 120.200 -0.121 0.000 2.191 301 E HA 0.142 4.492 4.350 0.001 0.000 0.278 301 E C -1.940 174.620 176.600 -0.066 0.000 0.972 301 E CA -2.178 54.177 56.400 -0.076 0.000 0.804 301 E CB 1.462 31.124 29.700 -0.063 0.000 1.110 301 E HN -0.163 nan 8.360 nan 0.000 0.394 302 P HA -0.197 nan 4.420 nan 0.000 0.216 302 P C 0.732 178.006 177.300 -0.042 0.000 1.154 302 P CA 1.468 64.541 63.100 -0.045 0.000 0.865 302 P CB 0.248 31.928 31.700 -0.034 0.000 0.789 303 N N -1.896 116.783 118.700 -0.036 0.000 2.336 303 N HA 0.101 4.841 4.740 0.001 0.000 0.189 303 N C 1.213 176.707 175.510 -0.027 0.000 1.113 303 N CA 0.691 53.723 53.050 -0.031 0.000 0.858 303 N CB -0.976 37.497 38.487 -0.023 0.000 0.970 303 N HN 0.184 nan 8.380 nan 0.000 0.471 304 G N -0.012 108.771 108.800 -0.029 0.000 2.175 304 G HA2 -0.356 3.605 3.960 0.001 0.000 0.265 304 G HA3 -0.356 3.605 3.960 0.001 0.000 0.265 304 G C -0.190 174.725 174.900 0.026 0.000 0.979 304 G CA 0.531 45.631 45.100 -0.000 0.000 0.663 304 G HN 0.497 nan 8.290 nan 0.000 0.533 305 K N 0.433 120.833 120.400 -0.000 0.000 2.185 305 K HA 0.530 4.851 4.320 0.001 0.000 0.271 305 K C 0.195 176.784 176.600 -0.019 0.000 1.013 305 K CA 0.286 56.575 56.287 0.002 0.000 0.943 305 K CB 1.494 33.991 32.500 -0.005 0.000 0.998 305 K HN 0.202 nan 8.250 nan 0.000 0.468 306 S N 0.721 116.407 115.700 -0.023 0.000 2.566 306 S HA 0.202 4.672 4.470 0.001 0.000 0.298 306 S C -0.455 174.116 174.600 -0.048 0.000 1.083 306 S CA -0.802 57.362 58.200 -0.060 0.000 0.978 306 S CB 1.159 64.294 63.200 -0.110 0.000 1.073 306 S HN 0.477 nan 8.310 nan 0.000 0.491 307 D N 2.160 122.531 120.400 -0.049 0.000 2.370 307 D HA 0.217 4.857 4.640 0.001 0.000 0.230 307 D C 0.143 176.426 176.300 -0.027 0.000 1.143 307 D CA 0.187 54.169 54.000 -0.029 0.000 0.834 307 D CB 0.133 40.921 40.800 -0.019 0.000 0.944 307 D HN 0.357 nan 8.370 nan 0.000 0.504 308 R N 0.709 121.173 120.500 -0.060 0.000 2.536 308 R HA 0.284 4.624 4.340 0.001 0.000 0.279 308 R C 0.319 176.616 176.300 -0.005 0.000 1.001 308 R CA -0.630 55.440 56.100 -0.050 0.000 1.027 308 R CB 1.569 31.729 30.300 -0.233 0.000 1.096 308 R HN -0.096 nan 8.270 nan 0.000 0.502 309 E N 2.441 122.695 120.200 0.089 0.000 2.277 309 E HA 0.252 4.602 4.350 0.001 0.000 0.274 309 E C -2.239 174.464 176.600 0.173 0.000 1.022 309 E CA -2.264 54.195 56.400 0.098 0.000 0.853 309 E CB 0.940 30.689 29.700 0.082 0.000 1.086 309 E HN 0.284 nan 8.360 nan 0.000 0.397 310 P HA 0.037 nan 4.420 nan 0.000 0.266 310 P C -0.656 176.727 177.300 0.138 0.000 1.195 310 P CA -0.160 63.024 63.100 0.139 0.000 0.768 310 P CB 0.345 32.099 31.700 0.090 0.000 0.838 311 L N 2.703 124.017 121.223 0.152 0.000 2.409 311 L HA 0.434 4.775 4.340 0.001 0.000 0.272 311 L C -0.144 176.827 176.870 0.169 0.000 0.980 311 L CA -0.509 54.386 54.840 0.093 0.000 0.826 311 L CB 1.587 43.615 42.059 -0.052 0.000 1.268 311 L HN 0.411 nan 8.230 nan 0.000 0.407 312 S N 3.278 119.029 115.700 0.085 0.000 2.576 312 S HA 0.099 4.570 4.470 0.001 0.000 0.276 312 S C 1.031 175.631 174.600 -0.001 0.000 1.339 312 S CA -0.006 58.227 58.200 0.055 0.000 1.039 312 S CB 0.356 63.539 63.200 -0.028 0.000 0.902 312 S HN 0.664 nan 8.310 nan 0.000 0.516 313 Y N 3.327 123.550 120.300 -0.128 0.000 2.181 313 Y HA 0.033 4.583 4.550 0.001 0.000 0.288 313 Y C 2.385 178.184 175.900 -0.169 0.000 1.146 313 Y CA 2.132 60.068 58.100 -0.273 0.000 1.164 313 Y CB -0.910 37.337 38.460 -0.355 0.000 0.982 313 Y HN 0.906 nan 8.280 nan 0.000 0.515 314 G N -0.445 108.217 108.800 -0.230 0.000 2.440 314 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 314 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 314 G C 1.329 175.998 174.900 -0.385 0.000 1.154 314 G CA 1.253 46.032 45.100 -0.534 0.000 0.767 314 G HN 0.335 nan 8.290 nan 0.000 0.552 315 D N -0.506 119.704 120.400 -0.317 0.000 2.084 315 D HA -0.138 4.502 4.640 0.001 0.000 0.194 315 D C 1.960 178.176 176.300 -0.140 0.000 0.990 315 D CA 1.008 54.909 54.000 -0.165 0.000 0.826 315 D CB -0.494 40.246 40.800 -0.100 0.000 0.971 315 D HN 0.383 nan 8.370 nan 0.000 0.453 316 Y N 1.187 121.319 120.300 -0.279 0.000 2.114 316 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 316 Y C 2.161 177.870 175.900 -0.319 0.000 1.165 316 Y CA 1.362 59.277 58.100 -0.309 0.000 1.148 316 Y CB -0.516 37.691 38.460 -0.421 0.000 0.972 316 Y HN -0.023 nan 8.280 nan 0.000 0.504 317 L N 1.097 122.030 121.223 -0.483 0.000 2.027 317 L HA -0.195 4.145 4.340 0.001 0.000 0.206 317 L C 2.644 179.344 176.870 -0.283 0.000 1.074 317 L CA 2.320 56.905 54.840 -0.425 0.000 0.745 317 L CB -1.130 40.866 42.059 -0.105 0.000 0.898 317 L HN 0.570 nan 8.230 nan 0.000 0.433 318 Q N -0.934 118.772 119.800 -0.158 0.000 2.084 318 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 318 Q C 1.932 177.848 176.000 -0.140 0.000 0.978 318 Q CA 2.053 57.801 55.803 -0.092 0.000 0.844 318 Q CB -0.986 27.754 28.738 0.003 0.000 0.898 318 Q HN 0.680 nan 8.270 nan 0.000 0.426 319 N N 1.018 119.609 118.700 -0.181 0.000 2.120 319 N HA -0.122 4.619 4.740 0.001 0.000 0.188 319 N C 1.983 177.358 175.510 -0.224 0.000 1.024 319 N CA 1.821 54.766 53.050 -0.174 0.000 0.852 319 N CB -0.455 37.936 38.487 -0.160 0.000 1.003 319 N HN 0.351 nan 8.380 nan 0.000 0.424 320 G N 0.448 109.027 108.800 -0.368 0.000 2.402 320 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 320 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 320 G C 1.511 176.256 174.900 -0.258 0.000 1.162 320 G CA 0.549 45.420 45.100 -0.382 0.000 0.777 320 G HN 0.284 nan 8.290 nan 0.000 0.539 321 L N 0.229 121.309 121.223 -0.238 0.000 2.056 321 L HA -0.065 4.276 4.340 0.001 0.000 0.207 321 L C 3.004 179.804 176.870 -0.117 0.000 1.078 321 L CA 0.465 55.204 54.840 -0.168 0.000 0.749 321 L CB -0.492 41.483 42.059 -0.141 0.000 0.901 321 L HN 0.085 nan 8.230 nan 0.000 0.433 322 V N -0.688 119.161 119.914 -0.108 0.000 2.295 322 V HA -0.277 3.843 4.120 0.001 0.000 0.246 322 V C 2.579 178.620 176.094 -0.088 0.000 1.049 322 V CA 2.083 64.333 62.300 -0.083 0.000 1.024 322 V CB -0.432 31.347 31.823 -0.074 0.000 0.648 322 V HN 0.388 nan 8.190 nan 0.000 0.447 323 S N -0.296 115.340 115.700 -0.106 0.000 2.382 323 S HA -0.119 4.352 4.470 0.001 0.000 0.228 323 S C 1.928 176.462 174.600 -0.110 0.000 1.027 323 S CA 1.346 59.484 58.200 -0.102 0.000 0.991 323 S CB -0.358 62.779 63.200 -0.106 0.000 0.823 323 S HN 0.472 nan 8.310 nan 0.000 0.469 324 L N 0.955 122.111 121.223 -0.112 0.000 2.083 324 L HA -0.090 4.250 4.340 0.001 0.000 0.209 324 L C 2.048 178.868 176.870 -0.083 0.000 1.083 324 L CA 1.374 56.151 54.840 -0.104 0.000 0.752 324 L CB -0.333 41.676 42.059 -0.083 0.000 0.899 324 L HN 0.335 nan 8.230 nan 0.000 0.433 325 I N -0.126 120.409 120.570 -0.058 0.000 2.226 325 I HA -0.345 3.825 4.170 0.001 0.000 0.245 325 I C 2.026 178.105 176.117 -0.064 0.000 1.100 325 I CA 1.703 62.982 61.300 -0.035 0.000 1.374 325 I CB -0.376 37.608 38.000 -0.027 0.000 1.057 325 I HN 0.363 nan 8.210 nan 0.000 0.413 326 N N 0.406 119.060 118.700 -0.077 0.000 2.120 326 N HA -0.229 4.512 4.740 0.001 0.000 0.188 326 N C 1.929 177.374 175.510 -0.108 0.000 1.024 326 N CA 0.963 53.965 53.050 -0.081 0.000 0.852 326 N CB -0.050 38.393 38.487 -0.074 0.000 1.003 326 N HN 0.300 nan 8.380 nan 0.000 0.424 327 K N 0.800 121.112 120.400 -0.147 0.000 2.031 327 K HA -0.026 4.295 4.320 0.001 0.000 0.205 327 K C 0.550 176.991 176.600 -0.265 0.000 1.049 327 K CA 1.219 57.379 56.287 -0.212 0.000 0.939 327 K CB 0.220 32.552 32.500 -0.280 0.000 0.717 327 K HN 0.097 nan 8.250 nan 0.000 0.438 328 N N -0.534 117.993 118.700 -0.287 0.000 2.171 328 N HA 0.164 4.904 4.740 0.001 0.000 0.212 328 N C -0.657 174.728 175.510 -0.208 0.000 1.184 328 N CA 0.730 53.541 53.050 -0.398 0.000 0.888 328 N CB 1.584 39.574 38.487 -0.828 0.000 1.038 328 N HN 0.403 nan 8.380 nan 0.000 0.517 329 G N 0.991 109.737 108.800 -0.090 0.000 2.675 329 G HA2 -0.166 3.794 3.960 0.001 0.000 0.686 329 G HA3 -0.166 3.794 3.960 0.001 0.000 0.686 329 G C -0.799 174.138 174.900 0.062 0.000 1.215 329 G CA -0.929 44.165 45.100 -0.010 0.000 0.777 329 G HN 0.238 nan 8.290 nan 0.000 0.638 330 Q N 0.313 120.141 119.800 0.046 0.000 2.271 330 Q HA 0.566 4.906 4.340 0.001 0.000 0.273 330 Q C 1.004 177.108 176.000 0.174 0.000 1.051 330 Q CA 0.976 56.823 55.803 0.073 0.000 0.901 330 Q CB 0.457 29.178 28.738 -0.028 0.000 1.174 330 Q HN 1.335 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.703 114.554 0.249 0.000 3.816 331 T HA 0.000 4.350 4.350 0.001 0.000 0.228 331 T CA 0.000 62.250 62.100 0.250 0.000 1.349 331 T CB 0.000 68.940 68.868 0.120 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658