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 3aen_1_A DATA FIRST_RESID 3 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSXYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALELW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.583 177.584 -0.002 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 4 Q N 1.123 120.921 119.800 -0.004 0.000 2.333 4 Q HA 0.143 4.482 4.340 -0.002 0.000 0.299 4 Q C -0.056 175.945 176.000 0.003 0.000 1.067 4 Q CA 0.574 56.375 55.803 -0.003 0.000 0.943 4 Q CB 0.388 29.122 28.738 -0.007 0.000 1.233 4 Q HN 0.706 nan 8.270 nan 0.000 0.401 5 D N 2.377 122.781 120.400 0.008 0.000 2.372 5 D HA -0.036 4.602 4.640 -0.002 0.000 0.243 5 D C 0.943 177.250 176.300 0.012 0.000 1.121 5 D CA -0.314 53.693 54.000 0.011 0.000 0.898 5 D CB 0.640 41.449 40.800 0.016 0.000 1.202 5 D HN 0.621 nan 8.370 nan 0.000 0.428 6 I N 2.434 123.005 120.570 0.003 0.000 2.248 6 I HA -0.274 3.895 4.170 -0.002 0.000 0.248 6 I C 2.224 178.342 176.117 0.001 0.000 1.107 6 I CA 2.163 63.459 61.300 -0.007 0.000 1.373 6 I CB -0.795 37.188 38.000 -0.028 0.000 1.055 6 I HN 0.774 nan 8.210 nan 0.000 0.418 7 T N -3.045 111.515 114.554 0.009 0.000 2.684 7 T HA -0.216 4.133 4.350 -0.002 0.000 0.267 7 T C 1.890 176.623 174.700 0.055 0.000 1.036 7 T CA 2.255 64.368 62.100 0.022 0.000 1.148 7 T CB -1.424 67.460 68.868 0.027 0.000 0.863 7 T HN 0.368 nan 8.240 nan 0.000 0.436 8 T N 1.777 116.375 114.554 0.074 0.000 2.708 8 T HA -0.097 4.252 4.350 -0.002 0.000 0.266 8 T C 2.284 177.086 174.700 0.169 0.000 1.037 8 T CA 1.848 64.034 62.100 0.143 0.000 1.146 8 T CB -1.116 67.794 68.868 0.070 0.000 0.865 8 T HN 0.529 nan 8.240 nan 0.000 0.435 9 T N 2.645 117.247 114.554 0.081 0.000 2.665 9 T HA -0.036 4.313 4.350 -0.002 0.000 0.268 9 T C 1.952 176.678 174.700 0.044 0.000 1.035 9 T CA 1.048 63.183 62.100 0.059 0.000 1.151 9 T CB -0.548 68.329 68.868 0.015 0.000 0.862 9 T HN 0.263 nan 8.240 nan 0.000 0.438 10 L N 0.173 121.406 121.223 0.016 0.000 2.201 10 L HA 0.036 4.375 4.340 -0.002 0.000 0.212 10 L C 2.236 179.086 176.870 -0.034 0.000 1.105 10 L CA 0.896 55.726 54.840 -0.017 0.000 0.775 10 L CB -0.433 41.610 42.059 -0.027 0.000 0.913 10 L HN 0.270 nan 8.230 nan 0.000 0.440 11 L N -1.349 119.860 121.223 -0.025 0.000 2.492 11 L HA -0.022 4.317 4.340 -0.002 0.000 0.223 11 L C 0.573 177.177 176.870 -0.443 0.000 1.132 11 L CA 0.329 55.069 54.840 -0.167 0.000 0.850 11 L CB -0.074 41.925 42.059 -0.100 0.000 0.966 11 L HN 0.321 nan 8.230 nan 0.000 0.454 12 H N 0.115 119.198 119.070 0.023 0.000 2.379 12 H HA 0.294 4.849 4.556 -0.002 0.000 0.229 12 H C -2.269 173.062 175.328 0.005 0.000 1.423 12 H CA -1.510 54.557 56.048 0.031 0.000 1.375 12 H CB 0.412 30.194 29.762 0.034 0.000 1.592 12 H HN 0.057 nan 8.280 nan 0.000 0.507 13 P HA 0.079 nan 4.420 nan 0.000 0.277 13 P C 0.416 177.713 177.300 -0.006 0.000 1.240 13 P CA -0.602 62.496 63.100 -0.004 0.000 0.798 13 P CB 1.717 33.389 31.700 -0.047 0.000 0.979 14 K N 0.733 121.119 120.400 -0.023 0.000 2.380 14 K HA 0.461 4.780 4.320 -0.002 0.000 0.267 14 K C 0.882 177.455 176.600 -0.045 0.000 0.990 14 K CA 0.686 56.954 56.287 -0.031 0.000 0.946 14 K CB -0.317 32.163 32.500 -0.033 0.000 0.937 14 K HN 0.970 nan 8.250 nan 0.000 0.491 15 G N 2.007 110.780 108.800 -0.046 0.000 2.375 15 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.663 15 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.663 15 G C -1.613 173.253 174.900 -0.056 0.000 1.391 15 G CA -1.039 44.042 45.100 -0.031 0.000 0.949 15 G HN 0.472 nan 8.290 nan 0.000 0.646 16 D N 0.159 120.550 120.400 -0.015 0.000 2.313 16 D HA 0.509 5.148 4.640 -0.002 0.000 0.247 16 D C 0.843 177.157 176.300 0.023 0.000 1.094 16 D CA 0.087 54.055 54.000 -0.053 0.000 0.925 16 D CB 0.403 41.198 40.800 -0.008 0.000 1.188 16 D HN 0.547 nan 8.370 nan 0.000 0.430 17 H N -0.523 118.588 119.070 0.068 0.000 2.771 17 H HA 0.272 4.827 4.556 -0.002 0.000 0.364 17 H C -0.360 174.964 175.328 -0.007 0.000 1.133 17 H CA -0.599 55.480 56.048 0.052 0.000 1.423 17 H CB 0.634 30.402 29.762 0.011 0.000 1.425 17 H HN 0.022 nan 8.280 nan 0.000 0.606 18 V N 4.567 124.531 119.914 0.083 0.000 2.350 18 V HA -0.028 4.091 4.120 -0.002 0.000 0.276 18 V C 0.722 176.825 176.094 0.016 0.000 1.028 18 V CA -0.331 61.976 62.300 0.011 0.000 0.860 18 V CB 0.849 32.619 31.823 -0.089 0.000 0.990 18 V HN 0.779 nan 8.190 nan 0.000 0.453 19 L N 5.921 127.176 121.223 0.054 0.000 3.737 19 L HA -0.287 4.052 4.340 -0.002 0.000 0.418 19 L C 1.071 178.069 176.870 0.213 0.000 1.216 19 L CA 0.843 55.756 54.840 0.121 0.000 0.915 19 L CB -1.427 40.666 42.059 0.057 0.000 1.834 19 L HN 1.130 nan 8.230 nan 0.000 0.943 20 H N -2.513 116.591 119.070 0.057 0.000 3.179 20 H HA -0.165 4.390 4.556 -0.002 0.000 0.250 20 H C 1.088 176.387 175.328 -0.049 0.000 1.142 20 H CA 1.151 57.223 56.048 0.041 0.000 1.165 20 H CB -1.070 28.710 29.762 0.030 0.000 1.253 20 H HN 0.498 nan 8.280 nan 0.000 0.325 21 S N -0.351 115.366 115.700 0.028 0.000 2.537 21 S HA -0.055 4.414 4.470 -0.002 0.000 0.286 21 S C 1.591 176.112 174.600 -0.132 0.000 1.299 21 S CA 0.249 58.428 58.200 -0.034 0.000 1.067 21 S CB 0.603 63.767 63.200 -0.060 0.000 0.864 21 S HN 0.560 nan 8.310 nan 0.000 0.494 22 H N 3.981 122.937 119.070 -0.189 0.000 2.276 22 H HA 0.084 4.639 4.556 -0.002 0.000 0.301 22 H C 1.001 176.288 175.328 -0.068 0.000 1.073 22 H CA 1.039 56.952 56.048 -0.225 0.000 1.311 22 H CB -0.265 29.430 29.762 -0.113 0.000 1.379 22 H HN 0.734 nan 8.280 nan 0.000 0.494 23 A N 0.568 123.307 122.820 -0.136 0.000 2.371 23 A HA 0.111 4.430 4.320 -0.002 0.000 0.257 23 A C -0.973 176.658 177.584 0.078 0.000 1.089 23 A CA -0.269 51.737 52.037 -0.052 0.000 0.794 23 A CB -0.300 18.738 19.000 0.064 0.000 1.029 23 A HN 0.539 nan 8.150 nan 0.000 0.488 24 Y N 3.203 123.554 120.300 0.085 0.000 2.465 24 Y HA 0.330 4.878 4.550 -0.002 0.000 0.331 24 Y C -1.831 174.181 175.900 0.188 0.000 1.102 24 Y CA -1.209 56.987 58.100 0.160 0.000 1.358 24 Y CB 0.335 38.896 38.460 0.168 0.000 1.213 24 Y HN 0.514 nan 8.280 nan 0.000 0.525 25 P HA 0.111 nan 4.420 nan 0.000 0.271 25 P C -0.890 176.410 177.300 0.001 0.000 1.233 25 P CA 0.046 63.035 63.100 -0.184 0.000 0.789 25 P CB 0.643 32.048 31.700 -0.491 0.000 0.951 26 I N 1.481 121.953 120.570 -0.164 0.000 2.297 26 I HA 0.191 4.360 4.170 -0.002 0.000 0.291 26 I C 0.010 176.045 176.117 -0.137 0.000 1.033 26 I CA -0.290 60.971 61.300 -0.066 0.000 1.253 26 I CB -0.045 37.808 38.000 -0.245 0.000 1.396 26 I HN 0.211 nan 8.210 nan 0.000 0.476 27 F N 4.917 124.872 119.950 0.009 0.000 2.605 27 F HA 0.152 4.677 4.527 -0.003 0.000 0.352 27 F C 1.055 176.814 175.800 -0.069 0.000 1.236 27 F CA -0.390 57.596 58.000 -0.024 0.000 1.267 27 F CB 0.114 39.147 39.000 0.055 0.000 1.632 27 F HN 0.474 nan 8.300 nan 0.000 0.639 28 Q N 2.530 122.310 119.800 -0.033 0.000 2.837 28 Q HA 0.162 4.501 4.340 -0.002 0.000 0.235 28 Q C -0.329 175.612 176.000 -0.097 0.000 1.348 28 Q CA 0.163 55.928 55.803 -0.063 0.000 0.990 28 Q CB 0.194 28.872 28.738 -0.099 0.000 1.570 28 Q HN 0.418 nan 8.270 nan 0.000 0.575 29 T N 0.045 114.535 114.554 -0.106 0.000 2.916 29 T HA 0.421 4.769 4.350 -0.002 0.000 0.305 29 T C 0.648 175.213 174.700 -0.224 0.000 1.119 29 T CA 0.072 62.050 62.100 -0.204 0.000 1.008 29 T CB 1.188 69.834 68.868 -0.369 0.000 1.129 29 T HN 0.478 nan 8.240 nan 0.000 0.480 30 S N 2.336 117.899 115.700 -0.228 0.000 2.387 30 S HA 0.210 4.679 4.470 -0.002 0.000 0.221 30 S C 1.069 175.491 174.600 -0.298 0.000 1.041 30 S CA 0.457 58.484 58.200 -0.288 0.000 0.959 30 S CB -0.181 62.926 63.200 -0.155 0.000 0.843 30 S HN 0.698 nan 8.310 nan 0.000 0.488 31 T N 0.158 114.599 114.554 -0.187 0.000 2.905 31 T HA 0.719 5.067 4.350 -0.002 0.000 0.283 31 T C -1.846 172.637 174.700 -0.361 0.000 1.031 31 T CA -0.795 61.288 62.100 -0.027 0.000 1.002 31 T CB 0.893 69.845 68.868 0.140 0.000 1.200 31 T HN 0.215 nan 8.240 nan 0.000 0.560 32 F N 0.095 120.025 119.950 -0.034 0.000 2.599 32 F HA 0.553 5.080 4.527 -0.001 0.000 0.311 32 F C 0.011 175.683 175.800 -0.214 0.000 1.076 32 F CA -0.815 57.149 58.000 -0.059 0.000 0.937 32 F CB 1.419 40.430 39.000 0.020 0.000 1.282 32 F HN 0.527 nan 8.300 nan 0.000 0.460 33 C N 2.007 121.346 119.300 0.064 0.000 2.405 33 C HA 0.580 5.039 4.460 -0.002 0.000 0.365 33 C C -0.472 174.568 174.990 0.083 0.000 1.233 33 C CA -0.747 58.252 59.018 -0.032 0.000 2.230 33 C CB -0.221 27.547 27.740 0.047 0.000 2.443 33 C HN 0.386 nan 8.230 nan 0.000 0.556 34 F N 1.497 121.526 119.950 0.131 0.000 2.422 34 F HA 0.285 4.811 4.527 -0.001 0.000 0.333 34 F C 1.350 177.200 175.800 0.084 0.000 1.095 34 F CA -0.828 57.238 58.000 0.109 0.000 1.038 34 F CB 0.568 39.635 39.000 0.111 0.000 1.156 34 F HN 0.580 nan 8.300 nan 0.000 0.483 35 D N 0.349 120.914 120.400 0.275 0.000 2.224 35 D HA -0.028 4.611 4.640 -0.002 0.000 0.205 35 D C 0.499 176.878 176.300 0.132 0.000 0.965 35 D CA 1.113 55.209 54.000 0.161 0.000 0.852 35 D CB 0.273 41.141 40.800 0.114 0.000 0.947 35 D HN 0.447 nan 8.370 nan 0.000 0.494 36 S N -2.427 113.357 115.700 0.139 0.000 2.627 36 S HA 0.158 4.626 4.470 -0.002 0.000 0.268 36 S C 0.916 175.553 174.600 0.062 0.000 1.130 36 S CA -0.074 58.178 58.200 0.087 0.000 0.819 36 S CB 1.202 64.430 63.200 0.046 0.000 1.100 36 S HN -0.003 nan 8.310 nan 0.000 0.465 37 T N -1.113 113.467 114.554 0.043 0.000 2.708 37 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 37 T C 1.722 176.387 174.700 -0.058 0.000 1.037 37 T CA 1.967 64.073 62.100 0.010 0.000 1.146 37 T CB -0.784 68.094 68.868 0.017 0.000 0.865 37 T HN 0.605 nan 8.240 nan 0.000 0.435 38 Q N 1.084 120.860 119.800 -0.041 0.000 2.061 38 Q HA -0.145 4.193 4.340 -0.002 0.000 0.204 38 Q C 2.516 178.461 176.000 -0.092 0.000 0.984 38 Q CA 1.892 57.663 55.803 -0.053 0.000 0.846 38 Q CB -0.681 28.041 28.738 -0.027 0.000 0.902 38 Q HN 0.684 nan 8.270 nan 0.000 0.421 39 Q N -0.952 118.793 119.800 -0.092 0.000 2.084 39 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 39 Q C 1.831 177.655 176.000 -0.294 0.000 0.978 39 Q CA 1.773 57.506 55.803 -0.117 0.000 0.844 39 Q CB -0.512 28.206 28.738 -0.033 0.000 0.898 39 Q HN 0.516 nan 8.270 nan 0.000 0.426 40 G N 0.427 108.884 108.800 -0.572 0.000 2.404 40 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.215 40 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.215 40 G C 1.560 176.168 174.900 -0.487 0.000 1.174 40 G CA 1.255 45.560 45.100 -1.325 0.000 0.780 40 G HN 0.511 nan 8.290 nan 0.000 0.537 41 A N 1.294 123.976 122.820 -0.231 0.000 1.873 41 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 41 A C 2.112 179.689 177.584 -0.012 0.000 1.193 41 A CA 2.303 54.303 52.037 -0.063 0.000 0.629 41 A CB -0.635 18.326 19.000 -0.064 0.000 0.826 41 A HN 0.290 nan 8.150 nan 0.000 0.447 42 D N -0.077 120.282 120.400 -0.068 0.000 2.104 42 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 42 D C 1.925 178.193 176.300 -0.054 0.000 0.994 42 D CA 1.148 55.117 54.000 -0.051 0.000 0.830 42 D CB -0.409 40.353 40.800 -0.064 0.000 0.959 42 D HN 0.452 nan 8.370 nan 0.000 0.452 43 L N -0.552 120.603 121.223 -0.112 0.000 2.079 43 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 43 L C 2.328 179.114 176.870 -0.140 0.000 1.081 43 L CA 0.779 55.529 54.840 -0.149 0.000 0.752 43 L CB -0.353 41.585 42.059 -0.202 0.000 0.896 43 L HN -0.000 nan 8.230 nan 0.000 0.433 44 F N -0.663 119.235 119.950 -0.085 0.000 2.269 44 F HA -0.180 4.345 4.527 -0.002 0.000 0.301 44 F C 2.293 178.082 175.800 -0.019 0.000 1.082 44 F CA 1.129 59.111 58.000 -0.030 0.000 1.360 44 F CB -0.185 38.798 39.000 -0.028 0.000 1.041 44 F HN 0.037 nan 8.300 nan 0.000 0.512 45 M N -1.001 118.670 119.600 0.118 0.000 2.561 45 M HA 0.218 4.696 4.480 -0.002 0.000 0.238 45 M C 1.496 177.808 176.300 0.021 0.000 1.131 45 M CA 0.764 56.102 55.300 0.064 0.000 1.046 45 M CB 0.023 32.645 32.600 0.036 0.000 1.532 45 M HN 0.221 nan 8.290 nan 0.000 0.497 46 G N 1.702 110.496 108.800 -0.009 0.000 2.143 46 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.249 46 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.249 46 G C 0.051 174.925 174.900 -0.044 0.000 0.981 46 G CA 0.111 45.190 45.100 -0.035 0.000 0.665 46 G HN 0.461 nan 8.290 nan 0.000 0.528 47 K N 0.544 120.919 120.400 -0.042 0.000 2.211 47 K HA 0.575 4.894 4.320 -0.002 0.000 0.275 47 K C 0.824 177.389 176.600 -0.058 0.000 1.024 47 K CA 0.471 56.733 56.287 -0.042 0.000 0.887 47 K CB 0.791 33.273 32.500 -0.031 0.000 1.084 47 K HN 1.628 nan 8.250 nan 0.000 0.463 48 G N 2.451 111.218 108.800 -0.055 0.000 2.756 48 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.678 48 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.678 48 G C -1.298 173.553 174.900 -0.081 0.000 1.349 48 G CA -0.713 44.352 45.100 -0.058 0.000 0.847 48 G HN 0.611 nan 8.290 nan 0.000 0.548 49 E N -0.325 119.830 120.200 -0.075 0.000 2.191 49 E HA 0.725 5.074 4.350 -0.002 0.000 0.274 49 E C 0.642 177.172 176.600 -0.116 0.000 0.948 49 E CA 1.022 57.361 56.400 -0.102 0.000 0.802 49 E CB 1.400 31.061 29.700 -0.065 0.000 1.137 49 E HN 2.091 nan 8.360 nan 0.000 0.397 50 G N 1.942 110.607 108.800 -0.225 0.000 2.369 50 G HA2 0.101 4.060 3.960 -0.002 0.000 0.295 50 G HA3 0.101 4.060 3.960 -0.002 0.000 0.295 50 G C -1.699 172.881 174.900 -0.532 0.000 1.298 50 G CA -0.993 43.972 45.100 -0.225 0.000 0.940 50 G HN 0.540 nan 8.290 nan 0.000 0.536 51 H N -1.443 117.435 119.070 -0.320 0.000 2.731 51 H HA 0.776 5.331 4.556 -0.002 0.000 0.368 51 H C 1.055 176.208 175.328 -0.291 0.000 1.168 51 H CA -0.643 55.050 56.048 -0.592 0.000 1.181 51 H CB 2.138 30.991 29.762 -1.515 0.000 1.743 51 H HN 0.377 nan 8.280 nan 0.000 0.547 52 I N -0.486 120.045 120.570 -0.065 0.000 3.739 52 I HA 0.168 4.337 4.170 -0.002 0.000 0.272 52 I C -0.899 175.471 176.117 0.422 0.000 1.167 52 I CA 0.065 61.474 61.300 0.182 0.000 1.386 52 I CB 0.886 38.836 38.000 -0.083 0.000 1.490 52 I HN 0.379 nan 8.210 nan 0.000 0.452 53 Y N -0.132 120.310 120.300 0.237 0.000 2.409 53 Y HA 0.198 4.747 4.550 -0.003 0.000 0.321 53 Y C 0.643 176.679 175.900 0.226 0.000 1.209 53 Y CA -0.862 57.395 58.100 0.261 0.000 1.086 53 Y CB 1.427 39.970 38.460 0.139 0.000 1.320 53 Y HN -0.132 nan 8.280 nan 0.000 0.440 54 S N 3.422 119.037 115.700 -0.143 0.000 2.400 54 S HA -0.190 4.279 4.470 -0.002 0.000 0.232 54 S C 1.888 176.439 174.600 -0.082 0.000 1.025 54 S CA 1.718 59.883 58.200 -0.058 0.000 0.993 54 S CB -0.188 62.939 63.200 -0.122 0.000 0.808 54 S HN 0.731 nan 8.310 nan 0.000 0.478 55 R N 0.927 121.340 120.500 -0.146 0.000 2.127 55 R HA -0.021 4.318 4.340 -0.002 0.000 0.238 55 R C 1.901 178.240 176.300 0.066 0.000 1.134 55 R CA 1.116 57.233 56.100 0.028 0.000 0.975 55 R CB -0.246 30.156 30.300 0.170 0.000 0.865 55 R HN 0.380 nan 8.270 nan 0.000 0.447 56 L N -1.229 120.063 121.223 0.115 0.000 2.162 56 L HA 0.216 4.555 4.340 -0.002 0.000 0.205 56 L C 0.921 177.795 176.870 0.007 0.000 1.086 56 L CA 0.586 55.458 54.840 0.052 0.000 0.778 56 L CB 0.070 42.154 42.059 0.041 0.000 0.928 56 L HN 0.357 nan 8.230 nan 0.000 0.446 57 G N -0.104 108.712 108.800 0.027 0.000 2.657 57 G HA2 0.128 4.087 3.960 -0.002 0.000 0.303 57 G HA3 0.128 4.087 3.960 -0.002 0.000 0.303 57 G C -1.988 172.966 174.900 0.090 0.000 1.457 57 G CA -0.548 44.572 45.100 0.033 0.000 0.982 57 G HN -0.062 nan 8.290 nan 0.000 0.583 58 N N 2.615 121.344 118.700 0.049 0.000 2.314 58 N HA 0.467 5.206 4.740 -0.002 0.000 0.294 58 N C -1.990 173.467 175.510 -0.089 0.000 1.029 58 N CA -1.939 51.123 53.050 0.021 0.000 0.845 58 N CB 3.482 42.011 38.487 0.069 0.000 1.321 58 N HN 0.033 nan 8.380 nan 0.000 0.481 59 P HA -0.059 nan 4.420 nan 0.000 0.216 59 P C 0.978 178.255 177.300 -0.039 0.000 1.150 59 P CA 1.572 64.467 63.100 -0.341 0.000 0.837 59 P CB 0.301 31.466 31.700 -0.891 0.000 0.786 60 T N -1.049 113.613 114.554 0.179 0.000 2.821 60 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 60 T C 1.825 176.590 174.700 0.108 0.000 1.046 60 T CA 1.097 63.357 62.100 0.267 0.000 1.139 60 T CB -0.945 68.161 68.868 0.398 0.000 0.871 60 T HN -0.098 nan 8.240 nan 0.000 0.454 61 V N 1.543 121.512 119.914 0.091 0.000 2.358 61 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 61 V C 2.462 178.598 176.094 0.071 0.000 1.047 61 V CA 1.583 63.939 62.300 0.094 0.000 1.035 61 V CB -0.628 31.228 31.823 0.054 0.000 0.658 61 V HN 0.509 nan 8.190 nan 0.000 0.452 62 E N -0.439 119.760 120.200 -0.002 0.000 2.118 62 E HA -0.266 4.083 4.350 -0.002 0.000 0.195 62 E C 2.398 178.939 176.600 -0.098 0.000 0.992 62 E CA 1.203 57.577 56.400 -0.043 0.000 0.804 62 E CB -0.160 29.520 29.700 -0.034 0.000 0.741 62 E HN 0.518 nan 8.360 nan 0.000 0.458 63 Q N -0.154 119.541 119.800 -0.175 0.000 2.061 63 Q HA -0.186 4.153 4.340 -0.002 0.000 0.204 63 Q C 2.062 177.998 176.000 -0.108 0.000 0.984 63 Q CA 1.299 56.946 55.803 -0.260 0.000 0.846 63 Q CB -0.255 28.170 28.738 -0.521 0.000 0.902 63 Q HN 0.340 nan 8.270 nan 0.000 0.421 64 F N 1.615 121.489 119.950 -0.127 0.000 2.146 64 F HA -0.171 4.355 4.527 -0.002 0.000 0.298 64 F C 2.012 177.774 175.800 -0.064 0.000 1.096 64 F CA 1.443 59.394 58.000 -0.081 0.000 1.275 64 F CB 0.063 39.034 39.000 -0.048 0.000 1.008 64 F HN 0.095 nan 8.300 nan 0.000 0.480 65 E N 0.299 120.379 120.200 -0.199 0.000 2.058 65 E HA -0.266 4.083 4.350 -0.002 0.000 0.194 65 E C 2.051 178.503 176.600 -0.246 0.000 0.997 65 E CA 1.874 58.128 56.400 -0.243 0.000 0.801 65 E CB -0.290 29.358 29.700 -0.086 0.000 0.746 65 E HN 0.606 nan 8.360 nan 0.000 0.450 66 E N 0.306 120.395 120.200 -0.186 0.000 2.085 66 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 66 E C 2.122 178.615 176.600 -0.178 0.000 0.994 66 E CA 1.220 57.528 56.400 -0.153 0.000 0.801 66 E CB -0.133 29.491 29.700 -0.126 0.000 0.743 66 E HN 0.310 nan 8.360 nan 0.000 0.453 67 M N 0.327 119.786 119.600 -0.235 0.000 2.086 67 M HA -0.165 4.314 4.480 -0.002 0.000 0.261 67 M C 2.458 178.602 176.300 -0.260 0.000 1.067 67 M CA 1.197 56.362 55.300 -0.224 0.000 1.116 67 M CB -0.255 32.217 32.600 -0.213 0.000 1.348 67 M HN 0.001 nan 8.290 nan 0.000 0.407 68 V N -0.391 119.277 119.914 -0.410 0.000 2.343 68 V HA -0.301 3.818 4.120 -0.002 0.000 0.247 68 V C 2.481 178.473 176.094 -0.170 0.000 1.051 68 V CA 1.803 63.908 62.300 -0.324 0.000 1.036 68 V CB -0.711 30.859 31.823 -0.422 0.000 0.654 68 V HN 0.692 nan 8.190 nan 0.000 0.451 69 C N 1.022 120.230 119.300 -0.153 0.000 2.413 69 C HA -0.169 4.290 4.460 -0.002 0.000 0.277 69 C C 3.365 178.315 174.990 -0.067 0.000 1.265 69 C CA 1.705 60.673 59.018 -0.083 0.000 1.752 69 C CB -1.098 26.597 27.740 -0.075 0.000 1.998 69 C HN 0.779 nan 8.230 nan 0.000 0.489 70 S N -0.158 115.492 115.700 -0.083 0.000 2.402 70 S HA -0.120 4.349 4.470 -0.002 0.000 0.229 70 S C 1.826 176.394 174.600 -0.053 0.000 1.021 70 S CA 1.598 59.762 58.200 -0.061 0.000 0.974 70 S CB -0.734 62.430 63.200 -0.061 0.000 0.800 70 S HN 0.755 nan 8.310 nan 0.000 0.484 71 I N 0.764 121.293 120.570 -0.069 0.000 2.716 71 I HA 0.035 4.204 4.170 -0.002 0.000 0.259 71 I C 2.049 178.147 176.117 -0.033 0.000 1.172 71 I CA 0.853 62.119 61.300 -0.057 0.000 1.478 71 I CB 0.001 37.951 38.000 -0.082 0.000 1.104 71 I HN 0.172 nan 8.210 nan 0.000 0.439 72 E N 1.072 121.258 120.200 -0.023 0.000 2.285 72 E HA 0.010 4.359 4.350 -0.002 0.000 0.194 72 E C 1.426 178.031 176.600 0.008 0.000 0.997 72 E CA 0.885 57.292 56.400 0.012 0.000 0.845 72 E CB -0.106 29.614 29.700 0.033 0.000 0.782 72 E HN 0.594 nan 8.360 nan 0.000 0.491 73 G N 1.598 110.394 108.800 -0.007 0.000 2.225 73 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.264 73 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.264 73 G C 0.327 175.227 174.900 -0.001 0.000 1.060 73 G CA 0.372 45.469 45.100 -0.005 0.000 0.833 73 G HN 0.501 nan 8.290 nan 0.000 0.498 74 A N -0.721 122.099 122.820 -0.001 0.000 2.242 74 A HA 0.951 5.270 4.320 -0.002 0.000 0.304 74 A C 1.618 179.203 177.584 0.002 0.000 1.100 74 A CA 0.546 52.587 52.037 0.007 0.000 0.860 74 A CB 0.705 19.716 19.000 0.018 0.000 1.168 74 A HN 1.670 nan 8.150 nan 0.000 0.503 75 A N -0.683 122.142 122.820 0.010 0.000 2.016 75 A HA 0.483 4.802 4.320 -0.002 0.000 0.217 75 A C 1.098 178.686 177.584 0.006 0.000 1.162 75 A CA 1.533 53.574 52.037 0.007 0.000 0.662 75 A CB -0.459 18.549 19.000 0.014 0.000 0.812 75 A HN 2.154 nan 8.150 nan 0.000 0.450 76 G N -2.527 106.282 108.800 0.016 0.000 2.547 76 G HA2 0.491 4.450 3.960 -0.002 0.000 0.291 76 G HA3 0.491 4.450 3.960 -0.002 0.000 0.291 76 G C -1.253 173.661 174.900 0.024 0.000 1.471 76 G CA 0.036 45.142 45.100 0.010 0.000 0.798 76 G HN 0.250 nan 8.290 nan 0.000 0.504 77 S N -1.256 114.447 115.700 0.006 0.000 2.570 77 S HA 0.888 5.357 4.470 -0.002 0.000 0.286 77 S C -0.305 174.303 174.600 0.013 0.000 1.099 77 S CA -0.097 58.116 58.200 0.022 0.000 0.913 77 S CB 1.874 65.052 63.200 -0.038 0.000 1.085 77 S HN 1.685 nan 8.310 nan 0.000 0.480 78 A N 1.309 124.157 122.820 0.047 0.000 2.343 78 A HA 0.847 5.166 4.320 -0.002 0.000 0.308 78 A C -0.358 177.117 177.584 -0.182 0.000 1.092 78 A CA -0.672 51.299 52.037 -0.109 0.000 0.751 78 A CB 0.955 19.886 19.000 -0.114 0.000 1.203 78 A HN 1.016 nan 8.150 nan 0.000 0.452 79 A N 1.756 124.430 122.820 -0.243 0.000 2.304 79 A HA 0.892 5.211 4.320 -0.002 0.000 0.301 79 A C -0.741 176.594 177.584 -0.416 0.000 1.132 79 A CA -0.179 51.826 52.037 -0.053 0.000 0.819 79 A CB 0.176 19.283 19.000 0.178 0.000 1.094 79 A HN 0.756 nan 8.150 nan 0.000 0.492 80 F N -0.396 119.634 119.950 0.133 0.000 2.664 80 F HA 0.550 5.075 4.527 -0.002 0.000 0.329 80 F C 1.520 177.358 175.800 0.063 0.000 1.090 80 F CA -0.115 57.942 58.000 0.095 0.000 0.978 80 F CB 1.739 40.802 39.000 0.106 0.000 1.378 80 F HN 0.598 nan 8.300 nan 0.000 0.495 81 G N -0.447 108.505 108.800 0.253 0.000 2.598 81 G HA2 0.280 4.239 3.960 -0.002 0.000 0.215 81 G HA3 0.280 4.239 3.960 -0.002 0.000 0.215 81 G C -0.166 174.807 174.900 0.121 0.000 1.131 81 G CA 0.862 46.044 45.100 0.137 0.000 0.785 81 G HN 0.627 nan 8.290 nan 0.000 0.539 82 S N -3.404 112.391 115.700 0.158 0.000 2.587 82 S HA 0.518 4.987 4.470 -0.002 0.000 0.269 82 S C 1.072 175.732 174.600 0.100 0.000 1.154 82 S CA 0.170 58.431 58.200 0.101 0.000 0.824 82 S CB 1.023 64.265 63.200 0.069 0.000 1.118 82 S HN 0.405 nan 8.310 nan 0.000 0.462 83 G N 0.979 109.816 108.800 0.061 0.000 2.476 83 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 83 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 83 G C 1.176 176.071 174.900 -0.008 0.000 1.164 83 G CA 1.437 46.555 45.100 0.030 0.000 0.768 83 G HN 0.564 nan 8.290 nan 0.000 0.560 84 M N 1.176 120.779 119.600 0.005 0.000 2.149 84 M HA -0.007 4.472 4.480 -0.002 0.000 0.261 84 M C 2.773 179.047 176.300 -0.045 0.000 1.064 84 M CA 1.065 56.367 55.300 0.003 0.000 1.102 84 M CB -1.759 30.869 32.600 0.047 0.000 1.369 84 M HN 0.269 nan 8.290 nan 0.000 0.408 85 G N -0.230 108.545 108.800 -0.041 0.000 2.418 85 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.217 85 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.217 85 G C 1.679 176.245 174.900 -0.557 0.000 1.158 85 G CA 1.258 46.296 45.100 -0.104 0.000 0.771 85 G HN 0.550 nan 8.290 nan 0.000 0.545 86 A N 0.671 123.116 122.820 -0.625 0.000 1.902 86 A HA 0.042 4.360 4.320 -0.002 0.000 0.217 86 A C 2.414 179.757 177.584 -0.401 0.000 1.181 86 A CA 1.338 52.843 52.037 -0.888 0.000 0.623 86 A CB -0.342 18.536 19.000 -0.202 0.000 0.818 86 A HN 0.389 nan 8.150 nan 0.000 0.443 87 I N -0.810 119.664 120.570 -0.159 0.000 2.202 87 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 87 I C 2.767 178.870 176.117 -0.023 0.000 1.091 87 I CA 1.404 62.703 61.300 -0.002 0.000 1.368 87 I CB -0.398 37.610 38.000 0.013 0.000 1.058 87 I HN 0.228 nan 8.210 nan 0.000 0.410 88 S N 0.376 116.035 115.700 -0.069 0.000 2.359 88 S HA -0.181 4.287 4.470 -0.002 0.000 0.224 88 S C 2.122 176.608 174.600 -0.191 0.000 1.035 88 S CA 1.942 60.120 58.200 -0.037 0.000 1.018 88 S CB -0.169 63.045 63.200 0.022 0.000 0.876 88 S HN 0.401 nan 8.310 nan 0.000 0.448 89 S N 0.780 116.324 115.700 -0.260 0.000 2.489 89 S HA 0.085 4.554 4.470 -0.002 0.000 0.228 89 S C 1.729 176.162 174.600 -0.280 0.000 0.995 89 S CA 0.377 58.352 58.200 -0.375 0.000 0.934 89 S CB 0.004 63.175 63.200 -0.048 0.000 0.771 89 S HN 0.385 nan 8.310 nan 0.000 0.522 90 S N 0.863 116.504 115.700 -0.099 0.000 2.548 90 S HA 0.040 4.509 4.470 -0.002 0.000 0.215 90 S C 1.893 176.643 174.600 0.251 0.000 0.976 90 S CA 0.775 59.064 58.200 0.148 0.000 0.908 90 S CB 0.133 63.438 63.200 0.175 0.000 0.781 90 S HN 0.819 nan 8.310 nan 0.000 0.519 91 T N -0.233 114.376 114.554 0.091 0.000 3.151 91 T HA 0.292 4.641 4.350 -0.002 0.000 0.239 91 T C 1.577 176.281 174.700 0.008 0.000 0.979 91 T CA -0.142 62.028 62.100 0.117 0.000 1.194 91 T CB -0.644 68.291 68.868 0.111 0.000 0.982 91 T HN 0.177 nan 8.240 nan 0.000 0.428 92 L N 1.579 122.704 121.223 -0.163 0.000 2.465 92 L HA 0.261 4.600 4.340 -0.002 0.000 0.224 92 L C 3.046 179.650 176.870 -0.443 0.000 1.145 92 L CA 0.669 55.379 54.840 -0.217 0.000 0.834 92 L CB -0.551 41.435 42.059 -0.122 0.000 0.944 92 L HN 0.442 nan 8.230 nan 0.000 0.451 93 A N -0.227 122.141 122.820 -0.753 0.000 2.067 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 93 A C 1.769 178.966 177.584 -0.646 0.000 1.158 93 A CA 1.487 53.095 52.037 -0.713 0.000 0.661 93 A CB -0.374 18.114 19.000 -0.854 0.000 0.801 93 A HN 0.421 nan 8.150 nan 0.000 0.452 94 F N -1.341 118.575 119.950 -0.057 0.000 2.637 94 F HA 0.362 4.888 4.527 -0.001 0.000 0.284 94 F C 0.512 176.306 175.800 -0.010 0.000 1.105 94 F CA -0.397 57.595 58.000 -0.013 0.000 1.356 94 F CB 0.068 39.062 39.000 -0.010 0.000 1.096 94 F HN -0.123 nan 8.300 nan 0.000 0.616 95 L N 2.589 123.895 121.223 0.138 0.000 2.349 95 L HA 0.332 4.671 4.340 -0.002 0.000 0.275 95 L C -0.096 176.815 176.870 0.069 0.000 1.115 95 L CA -0.293 54.597 54.840 0.082 0.000 0.820 95 L CB 0.921 43.001 42.059 0.036 0.000 1.135 95 L HN 0.207 nan 8.230 nan 0.000 0.445 96 Q N 2.603 122.443 119.800 0.067 0.000 2.587 96 Q HA 0.398 4.737 4.340 -0.002 0.000 0.293 96 Q C -0.903 175.139 176.000 0.069 0.000 1.083 96 Q CA -1.179 54.664 55.803 0.066 0.000 0.792 96 Q CB 1.793 30.564 28.738 0.056 0.000 1.484 96 Q HN 0.314 nan 8.270 nan 0.000 0.446 97 K N -0.318 120.127 120.400 0.076 0.000 2.504 97 K HA 0.001 4.320 4.320 -0.002 0.000 0.278 97 K C 0.516 177.147 176.600 0.053 0.000 1.025 97 K CA 1.934 58.265 56.287 0.073 0.000 1.093 97 K CB -0.535 32.008 32.500 0.071 0.000 0.873 97 K HN 0.943 nan 8.250 nan 0.000 0.483 98 G N 3.536 112.364 108.800 0.046 0.000 2.254 98 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.225 98 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.225 98 G C -0.262 174.661 174.900 0.038 0.000 1.003 98 G CA 0.130 45.252 45.100 0.036 0.000 0.622 98 G HN 0.695 nan 8.290 nan 0.000 0.507 99 D N 0.282 120.708 120.400 0.043 0.000 2.344 99 D HA 0.567 5.206 4.640 -0.002 0.000 0.244 99 D C 0.171 176.504 176.300 0.056 0.000 1.134 99 D CA 0.174 54.198 54.000 0.040 0.000 0.930 99 D CB 1.070 41.885 40.800 0.026 0.000 1.175 99 D HN 0.429 nan 8.370 nan 0.000 0.437 100 H N -0.102 118.910 119.070 -0.097 0.000 2.572 100 H HA 0.553 5.108 4.556 -0.002 0.000 0.359 100 H C -1.650 173.556 175.328 -0.204 0.000 1.134 100 H CA -0.936 55.025 56.048 -0.145 0.000 1.187 100 H CB 1.013 30.681 29.762 -0.156 0.000 1.597 100 H HN 0.159 nan 8.280 nan 0.000 0.524 101 L N 5.880 126.713 121.223 -0.650 0.000 2.356 101 L HA 0.509 4.848 4.340 -0.002 0.000 0.277 101 L C -1.477 174.907 176.870 -0.811 0.000 0.996 101 L CA -0.403 54.054 54.840 -0.638 0.000 0.822 101 L CB 1.018 42.773 42.059 -0.505 0.000 1.256 101 L HN 0.713 nan 8.230 nan 0.000 0.413 102 I N 5.226 125.394 120.570 -0.670 0.000 2.315 102 I HA 0.675 4.844 4.170 -0.002 0.000 0.291 102 I C 0.116 176.102 176.117 -0.219 0.000 1.006 102 I CA -0.260 60.789 61.300 -0.418 0.000 1.265 102 I CB 1.448 39.232 38.000 -0.359 0.000 1.387 102 I HN 0.832 nan 8.210 nan 0.000 0.475 103 A N 4.688 127.444 122.820 -0.107 0.000 2.423 103 A HA 0.814 5.133 4.320 -0.002 0.000 0.304 103 A C 0.117 177.779 177.584 0.129 0.000 1.104 103 A CA -0.617 51.469 52.037 0.082 0.000 0.757 103 A CB 1.188 20.281 19.000 0.155 0.000 1.313 103 A HN 0.747 nan 8.150 nan 0.000 0.423 104 G N 0.003 108.921 108.800 0.196 0.000 2.559 104 G HA2 0.313 4.272 3.960 -0.002 0.000 0.235 104 G HA3 0.313 4.272 3.960 -0.002 0.000 0.235 104 G C 0.209 175.186 174.900 0.128 0.000 1.266 104 G CA 0.529 45.714 45.100 0.142 0.000 0.847 104 G HN 0.837 nan 8.290 nan 0.000 0.583 105 D N -1.135 119.317 120.400 0.087 0.000 2.349 105 D HA 0.018 4.657 4.640 -0.002 0.000 0.215 105 D C 0.789 177.128 176.300 0.064 0.000 1.016 105 D CA 0.346 54.388 54.000 0.070 0.000 0.870 105 D CB 0.143 40.972 40.800 0.048 0.000 0.917 105 D HN 0.168 nan 8.370 nan 0.000 0.524 106 T N 0.926 115.522 114.554 0.069 0.000 2.912 106 T HA 0.564 4.913 4.350 -0.002 0.000 0.326 106 T C -0.299 174.448 174.700 0.078 0.000 1.080 106 T CA -0.607 61.525 62.100 0.054 0.000 1.000 106 T CB 0.824 69.706 68.868 0.024 0.000 1.008 106 T HN 0.028 nan 8.240 nan 0.000 0.473 107 L N 1.781 123.070 121.223 0.111 0.000 2.376 107 L HA 0.540 4.879 4.340 -0.002 0.000 0.258 107 L C -0.528 176.454 176.870 0.186 0.000 1.013 107 L CA -1.662 53.255 54.840 0.128 0.000 0.822 107 L CB 1.585 43.697 42.059 0.088 0.000 1.388 107 L HN 0.494 nan 8.230 nan 0.000 0.413 108 Y N 1.002 121.318 120.300 0.027 0.000 2.987 108 Y HA -0.096 4.453 4.550 -0.002 0.000 0.339 108 Y C 1.300 177.088 175.900 -0.186 0.000 1.272 108 Y CA 1.037 59.105 58.100 -0.052 0.000 1.562 108 Y CB 1.016 39.443 38.460 -0.054 0.000 1.253 108 Y HN 0.715 nan 8.280 nan 0.000 0.604 109 G N 3.459 111.579 108.800 -1.134 0.000 2.476 109 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.218 109 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.218 109 G C 1.487 176.009 174.900 -0.631 0.000 1.164 109 G CA 1.114 45.700 45.100 -0.857 0.000 0.768 109 G HN 0.811 nan 8.290 nan 0.000 0.560 110 C N 0.618 119.432 119.300 -0.811 0.000 2.448 110 C HA 0.072 4.531 4.460 -0.002 0.000 0.280 110 C C 3.144 178.009 174.990 -0.209 0.000 1.398 110 C CA 1.223 60.043 59.018 -0.330 0.000 1.774 110 C CB -0.980 26.692 27.740 -0.114 0.000 1.888 110 C HN 0.448 nan 8.230 nan 0.000 0.519 111 T N 1.090 115.504 114.554 -0.234 0.000 2.777 111 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 111 T C 1.929 176.296 174.700 -0.554 0.000 1.040 111 T CA 1.388 63.213 62.100 -0.458 0.000 1.141 111 T CB -0.263 68.355 68.868 -0.417 0.000 0.868 111 T HN 0.368 nan 8.240 nan 0.000 0.444 112 V N 1.507 121.234 119.914 -0.312 0.000 2.287 112 V HA -0.196 3.922 4.120 -0.002 0.000 0.248 112 V C 2.738 178.766 176.094 -0.109 0.000 1.053 112 V CA 2.037 64.239 62.300 -0.165 0.000 1.027 112 V CB -0.927 30.831 31.823 -0.108 0.000 0.646 112 V HN 0.507 nan 8.190 nan 0.000 0.447 113 S N -0.252 115.370 115.700 -0.129 0.000 2.359 113 S HA -0.209 4.260 4.470 -0.002 0.000 0.224 113 S C 1.951 176.591 174.600 0.066 0.000 1.035 113 S CA 2.078 60.246 58.200 -0.053 0.000 1.018 113 S CB -0.369 62.796 63.200 -0.058 0.000 0.876 113 S HN 0.443 nan 8.310 nan 0.000 0.448 114 L N 0.727 121.990 121.223 0.065 0.000 2.017 114 L HA 0.088 4.427 4.340 -0.002 0.000 0.208 114 L C 2.039 179.094 176.870 0.309 0.000 1.073 114 L CA 1.967 56.949 54.840 0.237 0.000 0.745 114 L CB -0.827 41.259 42.059 0.045 0.000 0.894 114 L HN 0.492 nan 8.230 nan 0.000 0.432 115 F N -1.738 118.211 119.950 -0.001 0.000 2.325 115 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 115 F C 2.236 178.007 175.800 -0.049 0.000 1.090 115 F CA 0.891 58.862 58.000 -0.047 0.000 1.392 115 F CB -0.136 38.802 39.000 -0.103 0.000 1.053 115 F HN 0.117 nan 8.300 nan 0.000 0.521 116 T N -2.376 112.266 114.554 0.146 0.000 3.039 116 T HA -0.080 4.269 4.350 -0.002 0.000 0.250 116 T C 1.390 176.068 174.700 -0.037 0.000 1.052 116 T CA 0.736 62.860 62.100 0.041 0.000 1.125 116 T CB -0.027 68.858 68.868 0.027 0.000 0.908 116 T HN 0.259 nan 8.240 nan 0.000 0.473 117 H N -1.324 117.632 119.070 -0.189 0.000 2.379 117 H HA 0.170 4.724 4.556 -0.002 0.000 0.308 117 H C 1.628 176.649 175.328 -0.512 0.000 1.047 117 H CA 1.121 56.907 56.048 -0.436 0.000 1.371 117 H CB 0.010 29.365 29.762 -0.678 0.000 1.449 117 H HN 0.349 nan 8.280 nan 0.000 0.564 118 W N 0.571 121.784 121.300 -0.144 0.000 2.480 118 W HA 0.066 4.725 4.660 -0.001 0.000 0.299 118 W C 2.118 178.334 176.519 -0.506 0.000 1.187 118 W CA 0.314 57.436 57.345 -0.372 0.000 1.347 118 W CB -0.197 29.185 29.460 -0.130 0.000 1.121 118 W HN 0.095 nan 8.180 nan 0.000 0.533 119 L N 0.333 121.585 121.223 0.047 0.000 2.043 119 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 119 L C -0.509 176.325 176.870 -0.061 0.000 1.075 119 L CA 1.457 56.328 54.840 0.052 0.000 0.752 119 L CB -2.464 39.643 42.059 0.079 0.000 0.891 119 L HN -0.064 nan 8.230 nan 0.000 0.432 120 P HA -0.124 nan 4.420 nan 0.000 0.220 120 P C 1.428 178.632 177.300 -0.160 0.000 1.148 120 P CA 1.228 64.256 63.100 -0.119 0.000 0.803 120 P CB -0.064 31.554 31.700 -0.136 0.000 0.782 121 R N -1.593 118.711 120.500 -0.327 0.000 2.189 121 R HA 0.021 4.360 4.340 -0.002 0.000 0.223 121 R C 1.423 177.664 176.300 -0.098 0.000 1.092 121 R CA 0.931 56.842 56.100 -0.315 0.000 0.989 121 R CB -0.507 29.495 30.300 -0.497 0.000 0.876 121 R HN 0.310 nan 8.270 nan 0.000 0.457 122 F N -0.738 119.246 119.950 0.058 0.000 2.693 122 F HA 0.257 4.783 4.527 -0.002 0.000 0.303 122 F C 1.342 177.165 175.800 0.038 0.000 1.097 122 F CA -0.115 57.922 58.000 0.062 0.000 1.330 122 F CB 1.024 40.077 39.000 0.087 0.000 1.067 122 F HN 0.141 nan 8.300 nan 0.000 0.565 123 G N 1.680 110.566 108.800 0.144 0.000 2.141 123 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.242 123 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.242 123 G C 0.017 174.960 174.900 0.071 0.000 0.982 123 G CA -0.378 44.773 45.100 0.085 0.000 0.662 123 G HN 0.320 nan 8.290 nan 0.000 0.527 124 I N 1.278 121.895 120.570 0.078 0.000 2.342 124 I HA 0.314 4.483 4.170 -0.002 0.000 0.291 124 I C 0.550 176.677 176.117 0.017 0.000 1.010 124 I CA -0.541 60.788 61.300 0.049 0.000 1.308 124 I CB 0.990 39.023 38.000 0.055 0.000 1.400 124 I HN 0.136 nan 8.210 nan 0.000 0.488 125 E N 5.437 125.657 120.200 0.034 0.000 2.313 125 E HA 0.457 4.806 4.350 -0.002 0.000 0.276 125 E C -1.095 175.542 176.600 0.062 0.000 1.031 125 E CA -0.496 55.944 56.400 0.067 0.000 0.857 125 E CB 1.815 31.583 29.700 0.113 0.000 1.040 125 E HN 0.258 nan 8.360 nan 0.000 0.408 126 V N 3.357 123.286 119.914 0.025 0.000 2.623 126 V HA 0.248 4.366 4.120 -0.002 0.000 0.304 126 V C -0.818 175.273 176.094 -0.004 0.000 1.054 126 V CA -0.925 61.328 62.300 -0.078 0.000 0.882 126 V CB 2.064 33.822 31.823 -0.109 0.000 1.002 126 V HN 0.668 nan 8.190 nan 0.000 0.424 127 D N 4.427 124.807 120.400 -0.033 0.000 2.502 127 D HA 0.525 5.164 4.640 -0.002 0.000 0.249 127 D C -0.694 175.597 176.300 -0.015 0.000 1.092 127 D CA -0.266 53.747 54.000 0.022 0.000 0.839 127 D CB 2.702 43.571 40.800 0.115 0.000 1.264 127 D HN 0.339 nan 8.370 nan 0.000 0.511 128 L N 3.038 124.273 121.223 0.021 0.000 2.276 128 L HA 0.472 4.811 4.340 -0.002 0.000 0.286 128 L C -0.105 176.790 176.870 0.040 0.000 1.061 128 L CA -0.518 54.348 54.840 0.043 0.000 0.807 128 L CB 0.920 43.016 42.059 0.062 0.000 1.177 128 L HN 0.146 nan 8.230 nan 0.000 0.429 129 I N 1.840 122.437 120.570 0.045 0.000 2.828 129 I HA 0.178 4.347 4.170 -0.002 0.000 0.302 129 I C -0.391 175.755 176.117 0.048 0.000 1.101 129 I CA -0.622 60.705 61.300 0.044 0.000 1.031 129 I CB 2.214 40.240 38.000 0.043 0.000 1.231 129 I HN 0.520 nan 8.210 nan 0.000 0.427 130 D N 2.857 123.283 120.400 0.042 0.000 2.367 130 D HA 0.036 4.675 4.640 -0.002 0.000 0.255 130 D C 1.228 177.555 176.300 0.045 0.000 1.300 130 D CA 0.093 54.117 54.000 0.040 0.000 0.959 130 D CB 0.565 41.382 40.800 0.029 0.000 1.064 130 D HN 0.626 nan 8.370 nan 0.000 0.509 131 T N -0.401 114.184 114.554 0.051 0.000 3.160 131 T HA -0.104 4.245 4.350 -0.002 0.000 0.257 131 T C 1.676 176.403 174.700 0.045 0.000 1.147 131 T CA 0.516 62.648 62.100 0.053 0.000 1.064 131 T CB -0.317 68.586 68.868 0.058 0.000 0.949 131 T HN 0.258 nan 8.240 nan 0.000 0.526 132 S N 0.266 115.988 115.700 0.038 0.000 2.555 132 S HA 0.018 4.487 4.470 -0.002 0.000 0.230 132 S C 0.418 175.031 174.600 0.021 0.000 0.978 132 S CA -0.036 58.182 58.200 0.029 0.000 0.934 132 S CB -0.261 62.950 63.200 0.019 0.000 0.766 132 S HN 0.488 nan 8.310 nan 0.000 0.533 133 D N 0.863 121.279 120.400 0.026 0.000 2.453 133 D HA 0.357 4.996 4.640 -0.002 0.000 0.238 133 D C 0.944 177.264 176.300 0.035 0.000 1.088 133 D CA -0.622 53.392 54.000 0.024 0.000 0.854 133 D CB 1.709 42.521 40.800 0.020 0.000 1.076 133 D HN -0.066 nan 8.370 nan 0.000 0.533 134 V N 3.844 123.775 119.914 0.029 0.000 2.469 134 V HA -0.183 3.936 4.120 -0.002 0.000 0.251 134 V C 2.103 178.220 176.094 0.039 0.000 1.064 134 V CA 1.399 63.720 62.300 0.034 0.000 1.066 134 V CB -0.264 31.566 31.823 0.011 0.000 0.667 134 V HN 0.553 nan 8.190 nan 0.000 0.461 135 E N 0.272 120.489 120.200 0.028 0.000 2.150 135 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 135 E C 2.225 178.855 176.600 0.050 0.000 0.985 135 E CA 0.890 57.307 56.400 0.029 0.000 0.814 135 E CB -0.188 29.522 29.700 0.016 0.000 0.752 135 E HN 0.607 nan 8.360 nan 0.000 0.466 136 K N 0.488 120.919 120.400 0.053 0.000 2.097 136 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 136 K C 2.218 178.876 176.600 0.098 0.000 1.050 136 K CA 0.789 57.115 56.287 0.064 0.000 0.938 136 K CB 0.005 32.535 32.500 0.050 0.000 0.718 136 K HN -0.057 nan 8.250 nan 0.000 0.442 137 V N 1.949 121.933 119.914 0.116 0.000 2.295 137 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 137 V C 2.033 178.311 176.094 0.306 0.000 1.049 137 V CA 1.737 64.153 62.300 0.192 0.000 1.024 137 V CB -0.378 31.563 31.823 0.197 0.000 0.648 137 V HN 0.288 nan 8.190 nan 0.000 0.447 138 K N 0.408 120.933 120.400 0.209 0.000 2.057 138 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 138 K C 2.269 178.987 176.600 0.195 0.000 1.049 138 K CA 1.480 57.872 56.287 0.175 0.000 0.931 138 K CB -0.437 32.078 32.500 0.025 0.000 0.714 138 K HN 0.469 nan 8.250 nan 0.000 0.440 139 A N 1.214 124.115 122.820 0.136 0.000 2.019 139 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 139 A C 2.167 179.831 177.584 0.132 0.000 1.164 139 A CA 1.677 53.779 52.037 0.107 0.000 0.644 139 A CB -0.403 18.639 19.000 0.070 0.000 0.805 139 A HN 0.326 nan 8.150 nan 0.000 0.449 140 A N -2.261 120.660 122.820 0.169 0.000 2.251 140 A HA 0.165 4.484 4.320 -0.002 0.000 0.209 140 A C 0.726 178.435 177.584 0.208 0.000 1.187 140 A CA -0.450 51.680 52.037 0.155 0.000 0.823 140 A CB -0.267 18.811 19.000 0.131 0.000 0.846 140 A HN 0.643 nan 8.150 nan 0.000 0.486 141 W N 1.892 123.238 121.300 0.077 0.000 2.190 141 W HA 0.324 4.983 4.660 -0.002 0.000 0.330 141 W C -0.406 176.138 176.519 0.041 0.000 1.299 141 W CA 0.475 57.874 57.345 0.090 0.000 1.215 141 W CB 0.523 30.013 29.460 0.049 0.000 1.147 141 W HN 0.106 nan 8.180 nan 0.000 0.563 142 K N 4.510 124.994 120.400 0.140 0.000 2.400 142 K HA 0.273 4.592 4.320 -0.002 0.000 0.246 142 K C -1.813 174.881 176.600 0.156 0.000 0.995 142 K CA -1.629 54.696 56.287 0.063 0.000 0.840 142 K CB 1.695 34.074 32.500 -0.202 0.000 1.293 142 K HN 0.006 nan 8.250 nan 0.000 0.445 143 P HA -0.163 nan 4.420 nan 0.000 0.221 143 P C 0.350 177.711 177.300 0.102 0.000 1.145 143 P CA 1.273 64.444 63.100 0.119 0.000 0.795 143 P CB 0.082 31.821 31.700 0.065 0.000 0.775 144 N N -2.128 116.604 118.700 0.054 0.000 2.268 144 N HA 0.007 4.746 4.740 -0.002 0.000 0.204 144 N C -0.409 175.133 175.510 0.053 0.000 1.124 144 N CA 0.202 53.281 53.050 0.048 0.000 0.838 144 N CB -0.981 37.522 38.487 0.026 0.000 0.994 144 N HN -0.091 nan 8.380 nan 0.000 0.489 145 T N 1.641 116.211 114.554 0.026 0.000 2.817 145 T HA 0.120 4.468 4.350 -0.002 0.000 0.295 145 T C 0.945 175.576 174.700 -0.115 0.000 0.958 145 T CA 0.001 62.013 62.100 -0.148 0.000 1.157 145 T CB 1.242 69.688 68.868 -0.704 0.000 0.898 145 T HN 0.099 nan 8.240 nan 0.000 0.536 146 K N 2.062 122.378 120.400 -0.140 0.000 2.425 146 K HA 0.326 4.645 4.320 -0.002 0.000 0.201 146 K C 0.179 176.718 176.600 -0.101 0.000 1.128 146 K CA 0.134 56.384 56.287 -0.061 0.000 1.000 146 K CB 0.810 33.299 32.500 -0.018 0.000 0.961 146 K HN 0.604 nan 8.250 nan 0.000 0.555 147 M N 0.797 120.272 119.600 -0.208 0.000 2.413 147 M HA 0.274 4.753 4.480 -0.002 0.000 0.287 147 M C -1.896 174.246 176.300 -0.265 0.000 1.186 147 M CA -0.617 54.573 55.300 -0.182 0.000 0.927 147 M CB 2.277 34.796 32.600 -0.135 0.000 1.715 147 M HN -0.292 nan 8.290 nan 0.000 0.478 148 V N 4.005 123.826 119.914 -0.155 0.000 2.495 148 V HA 0.513 4.632 4.120 -0.002 0.000 0.298 148 V C -1.626 174.471 176.094 0.005 0.000 1.031 148 V CA -0.557 61.675 62.300 -0.114 0.000 0.871 148 V CB 1.811 33.607 31.823 -0.044 0.000 0.988 148 V HN 0.767 nan 8.190 nan 0.000 0.432 149 Y N 5.665 125.917 120.300 -0.079 0.000 2.338 149 Y HA 0.765 5.314 4.550 -0.002 0.000 0.333 149 Y C -1.077 174.860 175.900 0.062 0.000 0.968 149 Y CA -0.775 57.335 58.100 0.017 0.000 1.123 149 Y CB 1.393 39.898 38.460 0.075 0.000 1.165 149 Y HN 0.533 nan 8.280 nan 0.000 0.452 150 L N 5.318 126.392 121.223 -0.248 0.000 2.370 150 L HA 0.586 4.925 4.340 -0.002 0.000 0.266 150 L C -0.876 175.874 176.870 -0.201 0.000 1.002 150 L CA -0.977 53.804 54.840 -0.097 0.000 0.818 150 L CB 2.505 44.521 42.059 -0.072 0.000 1.325 150 L HN 0.564 nan 8.230 nan 0.000 0.418 151 E N 1.154 121.336 120.200 -0.030 0.000 2.176 151 E HA 0.545 4.893 4.350 -0.002 0.000 0.267 151 E C -1.346 175.247 176.600 -0.012 0.000 0.893 151 E CA -0.274 56.104 56.400 -0.038 0.000 0.761 151 E CB 2.253 31.957 29.700 0.007 0.000 1.133 151 E HN 0.424 nan 8.360 nan 0.000 0.409 152 S N 3.969 119.668 115.700 -0.001 0.000 2.603 152 S HA 0.431 4.900 4.470 -0.002 0.000 0.274 152 S C -2.831 171.826 174.600 0.094 0.000 1.168 152 S CA -1.430 56.798 58.200 0.048 0.000 0.963 152 S CB 1.102 64.332 63.200 0.050 0.000 1.078 152 S HN 0.184 nan 8.310 nan 0.000 0.477 153 P HA 0.299 nan 4.420 nan 0.000 0.268 153 P C -0.792 176.504 177.300 -0.006 0.000 1.205 153 P CA -0.158 63.026 63.100 0.141 0.000 0.771 153 P CB 0.447 32.283 31.700 0.226 0.000 0.858 154 A N 2.787 125.585 122.820 -0.037 0.000 2.351 154 A HA 0.241 4.560 4.320 -0.002 0.000 0.257 154 A C 0.413 177.751 177.584 -0.410 0.000 1.087 154 A CA -0.195 51.745 52.037 -0.161 0.000 0.798 154 A CB -0.184 18.796 19.000 -0.034 0.000 1.033 154 A HN 0.564 nan 8.150 nan 0.000 0.488 155 N N 1.707 120.085 118.700 -0.536 0.000 2.419 155 N HA 0.364 5.103 4.740 -0.002 0.000 0.264 155 N C -2.172 173.272 175.510 -0.110 0.000 1.031 155 N CA -2.124 50.591 53.050 -0.559 0.000 0.951 155 N CB 1.529 39.752 38.487 -0.440 0.000 1.101 155 N HN 0.293 nan 8.380 nan 0.000 0.488 156 P HA 0.134 nan 4.420 nan 0.000 0.282 156 P C 0.535 177.865 177.300 0.050 0.000 1.327 156 P CA 0.265 63.368 63.100 0.007 0.000 0.949 156 P CB 0.245 31.928 31.700 -0.029 0.000 1.445 157 T N -4.333 110.217 114.554 -0.007 0.000 3.113 157 T HA 0.024 4.373 4.350 -0.002 0.000 0.256 157 T C 1.070 175.886 174.700 0.193 0.000 1.131 157 T CA 0.401 62.555 62.100 0.089 0.000 1.074 157 T CB -1.504 67.407 68.868 0.072 0.000 0.944 157 T HN 0.050 nan 8.240 nan 0.000 0.516 158 C N 0.752 120.145 119.300 0.155 0.000 4.400 158 C HA -0.140 4.319 4.460 -0.002 0.000 0.275 158 C C 0.722 175.915 174.990 0.338 0.000 1.391 158 C CA 0.298 59.423 59.018 0.179 0.000 1.816 158 C CB -2.629 25.107 27.740 -0.007 0.000 1.404 158 C HN 0.842 nan 8.230 nan 0.000 0.754 159 K N 0.908 121.489 120.400 0.300 0.000 2.491 159 K HA 0.255 4.574 4.320 -0.002 0.000 0.279 159 K C 0.025 176.751 176.600 0.210 0.000 1.026 159 K CA 0.353 56.796 56.287 0.260 0.000 1.070 159 K CB 0.478 33.053 32.500 0.126 0.000 0.887 159 K HN 0.318 nan 8.250 nan 0.000 0.481 160 V N 4.078 124.123 119.914 0.219 0.000 2.439 160 V HA 0.169 4.288 4.120 -0.002 0.000 0.282 160 V C -0.190 175.962 176.094 0.096 0.000 1.039 160 V CA -0.524 61.880 62.300 0.174 0.000 0.913 160 V CB 1.602 33.556 31.823 0.218 0.000 0.983 160 V HN 0.821 nan 8.190 nan 0.000 0.460 161 S N 2.437 118.183 115.700 0.077 0.000 2.608 161 S HA 0.304 4.773 4.470 -0.002 0.000 0.291 161 S C -0.321 174.305 174.600 0.042 0.000 1.146 161 S CA -0.540 57.691 58.200 0.051 0.000 1.043 161 S CB 1.406 64.631 63.200 0.042 0.000 1.037 161 S HN 0.854 nan 8.310 nan 0.000 0.520 162 D N 1.762 122.181 120.400 0.031 0.000 2.435 162 D HA 0.202 4.840 4.640 -0.002 0.000 0.230 162 D C 0.830 177.136 176.300 0.010 0.000 1.215 162 D CA -0.197 53.815 54.000 0.020 0.000 0.947 162 D CB -0.158 40.650 40.800 0.013 0.000 1.048 162 D HN 0.424 nan 8.370 nan 0.000 0.512 163 I N 2.835 123.411 120.570 0.009 0.000 2.252 163 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 163 I C 2.503 178.609 176.117 -0.019 0.000 1.102 163 I CA 0.610 61.907 61.300 -0.005 0.000 1.385 163 I CB 0.001 38.000 38.000 -0.002 0.000 1.064 163 I HN 0.288 nan 8.210 nan 0.000 0.414 164 K N 0.849 121.242 120.400 -0.011 0.000 2.009 164 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 164 K C 2.171 178.747 176.600 -0.040 0.000 1.049 164 K CA 1.757 58.033 56.287 -0.017 0.000 0.929 164 K CB -0.607 31.891 32.500 -0.003 0.000 0.714 164 K HN 0.448 nan 8.250 nan 0.000 0.440 165 G N 1.178 109.960 108.800 -0.030 0.000 2.422 165 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.218 165 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.218 165 G C 1.544 176.411 174.900 -0.055 0.000 1.146 165 G CA 0.537 45.615 45.100 -0.038 0.000 0.769 165 G HN 0.176 nan 8.290 nan 0.000 0.547 166 I N 1.155 121.701 120.570 -0.039 0.000 2.353 166 I HA -0.066 4.103 4.170 -0.002 0.000 0.248 166 I C 3.253 179.315 176.117 -0.091 0.000 1.119 166 I CA 0.706 61.994 61.300 -0.020 0.000 1.417 166 I CB -0.129 37.887 38.000 0.026 0.000 1.078 166 I HN 0.227 nan 8.210 nan 0.000 0.421 167 A N 0.633 123.354 122.820 -0.165 0.000 1.917 167 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 167 A C 2.429 179.592 177.584 -0.702 0.000 1.182 167 A CA 2.122 53.899 52.037 -0.433 0.000 0.633 167 A CB -1.109 17.695 19.000 -0.327 0.000 0.819 167 A HN 0.244 nan 8.150 nan 0.000 0.448 168 V N -0.315 119.394 119.914 -0.343 0.000 2.252 168 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 168 V C 2.590 178.563 176.094 -0.203 0.000 1.056 168 V CA 2.245 64.424 62.300 -0.202 0.000 1.022 168 V CB -1.003 30.765 31.823 -0.092 0.000 0.641 168 V HN 0.410 nan 8.190 nan 0.000 0.445 169 V N -1.003 118.779 119.914 -0.221 0.000 2.287 169 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 169 V C 2.550 178.452 176.094 -0.320 0.000 1.053 169 V CA 2.269 64.368 62.300 -0.335 0.000 1.027 169 V CB -0.965 30.613 31.823 -0.408 0.000 0.646 169 V HN 0.656 nan 8.190 nan 0.000 0.447 170 C N -0.249 118.991 119.300 -0.100 0.000 2.413 170 C HA -0.183 4.276 4.460 -0.002 0.000 0.276 170 C C 2.682 177.743 174.990 0.118 0.000 1.248 170 C CA 1.020 60.125 59.018 0.145 0.000 1.742 170 C CB -1.423 26.382 27.740 0.107 0.000 2.017 170 C HN 0.644 nan 8.230 nan 0.000 0.481 171 H N 0.591 119.668 119.070 0.012 0.000 2.428 171 H HA -0.037 4.518 4.556 -0.002 0.000 0.296 171 H C 2.090 177.404 175.328 -0.024 0.000 1.062 171 H CA 1.183 57.229 56.048 -0.003 0.000 1.350 171 H CB -0.591 29.162 29.762 -0.014 0.000 1.403 171 H HN 0.644 nan 8.280 nan 0.000 0.533 172 E N 0.444 120.672 120.200 0.046 0.000 2.274 172 E HA -0.026 4.323 4.350 -0.002 0.000 0.194 172 E C 1.356 177.931 176.600 -0.042 0.000 0.996 172 E CA 0.374 56.759 56.400 -0.024 0.000 0.840 172 E CB 0.237 29.881 29.700 -0.093 0.000 0.772 172 E HN 0.362 nan 8.360 nan 0.000 0.491 173 R N -0.763 119.716 120.500 -0.034 0.000 2.508 173 R HA 0.173 4.512 4.340 -0.002 0.000 0.300 173 R C 0.528 176.925 176.300 0.162 0.000 0.970 173 R CA 0.397 56.507 56.100 0.017 0.000 1.102 173 R CB 1.298 31.511 30.300 -0.146 0.000 1.246 173 R HN 0.130 nan 8.270 nan 0.000 0.539 174 G N 1.238 110.124 108.800 0.143 0.000 2.182 174 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.248 174 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.248 174 G C -0.100 174.895 174.900 0.160 0.000 1.042 174 G CA 0.187 45.366 45.100 0.133 0.000 0.775 174 G HN 0.463 nan 8.290 nan 0.000 0.501 175 A N -0.245 122.708 122.820 0.222 0.000 2.337 175 A HA 0.875 5.194 4.320 -0.002 0.000 0.329 175 A C 0.511 178.152 177.584 0.095 0.000 1.146 175 A CA -0.666 51.468 52.037 0.162 0.000 0.800 175 A CB 0.938 20.084 19.000 0.244 0.000 1.220 175 A HN 0.449 nan 8.150 nan 0.000 0.472 176 R N 0.358 120.851 120.500 -0.011 0.000 2.438 176 R HA 0.332 4.671 4.340 -0.002 0.000 0.287 176 R C -0.929 175.353 176.300 -0.030 0.000 1.077 176 R CA -0.451 55.611 56.100 -0.062 0.000 1.034 176 R CB 0.777 30.942 30.300 -0.224 0.000 0.993 176 R HN 0.550 nan 8.270 nan 0.000 0.459 177 L N 3.763 124.982 121.223 -0.006 0.000 2.287 177 L HA 0.361 4.699 4.340 -0.002 0.000 0.287 177 L C -1.079 175.764 176.870 -0.045 0.000 1.022 177 L CA -0.393 54.437 54.840 -0.015 0.000 0.814 177 L CB 1.801 43.857 42.059 -0.005 0.000 1.217 177 L HN 0.268 nan 8.230 nan 0.000 0.420 178 V N 5.823 125.694 119.914 -0.070 0.000 2.495 178 V HA 0.603 4.722 4.120 -0.002 0.000 0.298 178 V C -0.538 175.383 176.094 -0.289 0.000 1.031 178 V CA -0.663 61.569 62.300 -0.114 0.000 0.871 178 V CB 1.867 33.696 31.823 0.009 0.000 0.988 178 V HN 0.531 nan 8.190 nan 0.000 0.432 179 V N 3.148 122.905 119.914 -0.263 0.000 2.483 179 V HA 0.391 4.510 4.120 -0.002 0.000 0.297 179 V C -0.543 175.360 176.094 -0.318 0.000 1.027 179 V CA -0.603 61.515 62.300 -0.303 0.000 0.855 179 V CB 1.995 33.724 31.823 -0.158 0.000 0.995 179 V HN 0.900 nan 8.190 nan 0.000 0.424 180 D N 4.215 124.384 120.400 -0.385 0.000 2.365 180 D HA 0.414 5.053 4.640 -0.002 0.000 0.237 180 D C 0.590 176.785 176.300 -0.175 0.000 1.190 180 D CA -0.105 53.750 54.000 -0.241 0.000 0.867 180 D CB 1.770 42.502 40.800 -0.114 0.000 1.050 180 D HN 0.651 nan 8.370 nan 0.000 0.491 181 A N 3.211 125.865 122.820 -0.277 0.000 2.460 181 A HA 0.103 4.422 4.320 -0.002 0.000 0.258 181 A C 1.858 179.497 177.584 0.092 0.000 1.300 181 A CA -0.173 51.787 52.037 -0.129 0.000 0.913 181 A CB -0.083 18.841 19.000 -0.125 0.000 1.031 181 A HN 0.559 nan 8.150 nan 0.000 0.512 182 T N -0.145 114.480 114.554 0.118 0.000 2.685 182 T HA -0.211 4.138 4.350 -0.002 0.000 0.268 182 T C 1.335 176.330 174.700 0.491 0.000 1.034 182 T CA 1.866 64.183 62.100 0.360 0.000 1.149 182 T CB -0.420 68.590 68.868 0.236 0.000 0.860 182 T HN 0.469 nan 8.240 nan 0.000 0.449 183 F N 1.282 121.352 119.950 0.201 0.000 2.451 183 F HA 0.006 4.532 4.527 -0.002 0.000 0.299 183 F C 2.394 178.313 175.800 0.198 0.000 1.101 183 F CA 0.693 58.841 58.000 0.246 0.000 1.436 183 F CB -0.354 38.744 39.000 0.164 0.000 1.074 183 F HN 0.152 nan 8.300 nan 0.000 0.553 184 T N -1.871 112.846 114.554 0.272 0.000 2.987 184 T HA 0.172 4.521 4.350 -0.002 0.000 0.248 184 T C 0.292 174.992 174.700 -0.000 0.000 0.997 184 T CA 0.727 62.903 62.100 0.127 0.000 1.013 184 T CB -0.072 68.915 68.868 0.197 0.000 1.077 184 T HN 0.238 nan 8.240 nan 0.000 0.483 185 S N 1.291 117.047 115.700 0.094 0.000 3.425 185 S HA -0.066 4.402 4.470 -0.002 0.000 0.815 185 S C -2.714 171.894 174.600 0.012 0.000 1.102 185 S CA -0.143 58.056 58.200 -0.002 0.000 1.114 185 S CB -1.244 61.812 63.200 -0.240 0.000 0.716 185 S HN 0.156 nan 8.310 nan 0.000 0.321 186 P HA 0.162 nan 4.420 nan 0.000 0.237 186 P C 1.503 178.740 177.300 -0.106 0.000 1.178 186 P CA 1.065 64.144 63.100 -0.035 0.000 0.766 186 P CB -0.582 31.055 31.700 -0.106 0.000 0.876 187 C N -1.641 117.503 119.300 -0.260 0.000 2.422 187 C HA -0.008 4.451 4.460 -0.002 0.000 0.279 187 C C 2.359 177.203 174.990 -0.243 0.000 1.305 187 C CA 0.777 59.564 59.018 -0.386 0.000 1.757 187 C CB -1.960 25.294 27.740 -0.811 0.000 1.962 187 C HN 0.207 nan 8.230 nan 0.000 0.499 188 F N -1.729 118.189 119.950 -0.053 0.000 2.712 188 F HA 0.353 4.879 4.527 -0.002 0.000 0.297 188 F C 0.368 176.136 175.800 -0.054 0.000 1.114 188 F CA -0.431 57.522 58.000 -0.077 0.000 1.305 188 F CB 0.418 39.345 39.000 -0.121 0.000 1.086 188 F HN -0.016 nan 8.300 nan 0.000 0.599 189 L N 1.464 122.780 121.223 0.155 0.000 2.404 189 L HA 0.420 4.759 4.340 -0.002 0.000 0.272 189 L C -1.001 175.925 176.870 0.093 0.000 0.980 189 L CA -0.656 54.250 54.840 0.110 0.000 0.836 189 L CB 1.391 43.521 42.059 0.119 0.000 1.238 189 L HN -0.087 nan 8.230 nan 0.000 0.408 190 K N 6.630 127.069 120.400 0.065 0.000 2.540 190 K HA 0.397 4.716 4.320 -0.002 0.000 0.218 190 K C -2.053 174.571 176.600 0.041 0.000 1.017 190 K CA -1.453 54.867 56.287 0.055 0.000 1.029 190 K CB 1.310 33.834 32.500 0.040 0.000 1.348 190 K HN 0.354 nan 8.250 nan 0.000 0.508 191 P HA -0.150 nan 4.420 nan 0.000 0.218 191 P C 0.865 178.179 177.300 0.023 0.000 1.149 191 P CA 0.979 64.089 63.100 0.016 0.000 0.817 191 P CB 0.232 31.924 31.700 -0.014 0.000 0.785 192 L N -0.460 120.780 121.223 0.027 0.000 2.191 192 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 192 L C 1.988 178.876 176.870 0.029 0.000 1.103 192 L CA 1.440 56.297 54.840 0.029 0.000 0.769 192 L CB -0.993 41.081 42.059 0.024 0.000 0.908 192 L HN 0.093 nan 8.230 nan 0.000 0.438 193 E N 0.244 120.461 120.200 0.028 0.000 2.427 193 E HA -0.056 4.293 4.350 -0.002 0.000 0.196 193 E C 1.831 178.450 176.600 0.032 0.000 1.028 193 E CA 0.514 56.929 56.400 0.025 0.000 0.864 193 E CB 0.134 29.846 29.700 0.021 0.000 0.813 193 E HN 0.534 nan 8.360 nan 0.000 0.514 194 L N -0.792 120.453 121.223 0.036 0.000 2.607 194 L HA 0.270 4.609 4.340 -0.002 0.000 0.228 194 L C 1.292 178.198 176.870 0.060 0.000 1.123 194 L CA 0.276 55.138 54.840 0.036 0.000 0.890 194 L CB 0.548 42.620 42.059 0.023 0.000 1.103 194 L HN 0.245 nan 8.230 nan 0.000 0.468 195 G N -0.145 108.713 108.800 0.097 0.000 2.184 195 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.206 195 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.206 195 G C 0.384 175.407 174.900 0.205 0.000 0.995 195 G CA -0.172 45.062 45.100 0.223 0.000 0.651 195 G HN 0.405 nan 8.290 nan 0.000 0.511 196 A N 0.242 123.115 122.820 0.088 0.000 2.386 196 A HA 0.569 4.888 4.320 -0.002 0.000 0.248 196 A C 1.111 178.732 177.584 0.061 0.000 1.082 196 A CA 0.797 52.868 52.037 0.056 0.000 0.789 196 A CB 0.342 19.343 19.000 0.001 0.000 1.025 196 A HN 0.181 nan 8.150 nan 0.000 0.490 197 D N 0.048 120.467 120.400 0.033 0.000 2.271 197 D HA 0.156 4.794 4.640 -0.002 0.000 0.206 197 D C 0.014 176.306 176.300 -0.013 0.000 0.967 197 D CA 1.293 55.291 54.000 -0.003 0.000 0.867 197 D CB 0.267 41.038 40.800 -0.049 0.000 0.960 197 D HN 0.493 nan 8.370 nan 0.000 0.509 198 I N 0.351 120.913 120.570 -0.014 0.000 2.656 198 I HA 0.404 4.573 4.170 -0.002 0.000 0.292 198 I C -1.087 175.024 176.117 -0.009 0.000 1.144 198 I CA -0.869 60.438 61.300 0.011 0.000 1.038 198 I CB 2.539 40.558 38.000 0.032 0.000 1.244 198 I HN -0.243 nan 8.210 nan 0.000 0.420 199 A N 6.740 129.567 122.820 0.011 0.000 2.330 199 A HA 0.917 5.236 4.320 -0.002 0.000 0.313 199 A C -1.047 176.525 177.584 -0.021 0.000 1.124 199 A CA -0.430 51.587 52.037 -0.033 0.000 0.774 199 A CB 1.166 20.175 19.000 0.015 0.000 1.198 199 A HN 0.616 nan 8.150 nan 0.000 0.465 200 L N -0.152 120.985 121.223 -0.144 0.000 2.327 200 L HA 0.852 5.191 4.340 -0.002 0.000 0.258 200 L C -0.639 176.035 176.870 -0.328 0.000 1.024 200 L CA -0.518 54.280 54.840 -0.069 0.000 0.825 200 L CB 1.714 43.791 42.059 0.031 0.000 1.386 200 L HN 0.655 nan 8.230 nan 0.000 0.417 201 H N -0.602 118.535 119.070 0.111 0.000 2.974 201 H HA 0.313 4.868 4.556 -0.002 0.000 0.366 201 H C -1.194 174.198 175.328 0.108 0.000 1.155 201 H CA -0.786 55.329 56.048 0.111 0.000 1.186 201 H CB 2.291 32.131 29.762 0.130 0.000 1.799 201 H HN 0.793 nan 8.280 nan 0.000 0.541 202 S N 1.635 117.445 115.700 0.183 0.000 2.443 202 S HA 0.076 4.545 4.470 -0.002 0.000 0.284 202 S C 1.278 175.978 174.600 0.167 0.000 1.206 202 S CA -0.525 57.748 58.200 0.121 0.000 1.074 202 S CB -0.076 63.126 63.200 0.003 0.000 0.963 202 S HN 0.419 nan 8.310 nan 0.000 0.501 203 V N 5.010 125.027 119.914 0.173 0.000 2.809 203 V HA -0.064 4.055 4.120 -0.002 0.000 0.256 203 V C 1.575 177.710 176.094 0.068 0.000 1.080 203 V CA 0.951 63.342 62.300 0.150 0.000 1.102 203 V CB -0.992 30.934 31.823 0.172 0.000 0.705 203 V HN 0.853 nan 8.190 nan 0.000 0.475 207 I N 1.197 121.864 120.570 0.162 0.000 2.127 207 I HA -0.337 3.832 4.170 -0.002 0.000 0.241 207 I C 2.127 178.325 176.117 0.136 0.000 1.075 207 I CA 2.518 63.888 61.300 0.116 0.000 1.334 207 I CB -0.216 37.843 38.000 0.098 0.000 1.040 207 I HN 0.340 nan 8.210 nan 0.000 0.405 208 N N 0.451 119.217 118.700 0.110 0.000 2.135 208 N HA -0.091 4.648 4.740 -0.002 0.000 0.186 208 N C 1.472 177.104 175.510 0.202 0.000 1.027 208 N CA 1.830 54.939 53.050 0.097 0.000 0.849 208 N CB -0.011 38.493 38.487 0.028 0.000 1.002 208 N HN 0.370 nan 8.380 nan 0.000 0.425 209 G N -1.422 107.450 108.800 0.120 0.000 2.184 209 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.264 209 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.264 209 G C 0.423 175.275 174.900 -0.080 0.000 0.975 209 G CA 0.993 46.126 45.100 0.055 0.000 0.642 209 G HN 0.614 nan 8.290 nan 0.000 0.536 210 H N -0.554 118.517 119.070 0.001 0.000 2.672 210 H HA 0.449 5.004 4.556 -0.002 0.000 0.277 210 H C 1.890 177.213 175.328 -0.008 0.000 1.074 210 H CA 0.570 56.619 56.048 0.001 0.000 1.173 210 H CB 0.584 30.343 29.762 -0.005 0.000 1.558 210 H HN 1.153 nan 8.280 nan 0.000 0.539 211 G N 1.885 110.717 108.800 0.053 0.000 2.225 211 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.267 211 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.267 211 G C 0.354 175.274 174.900 0.033 0.000 1.024 211 G CA 0.950 46.062 45.100 0.019 0.000 0.784 211 G HN 0.618 nan 8.290 nan 0.000 0.507 212 D N -1.717 118.710 120.400 0.045 0.000 2.527 212 D HA 0.377 5.015 4.640 -0.002 0.000 0.224 212 D C 0.341 176.650 176.300 0.016 0.000 1.217 212 D CA 0.008 54.027 54.000 0.032 0.000 0.819 212 D CB 0.524 41.349 40.800 0.042 0.000 1.061 212 D HN 0.435 nan 8.370 nan 0.000 0.515 213 V N 1.031 120.949 119.914 0.007 0.000 2.888 213 V HA 0.381 4.500 4.120 -0.002 0.000 0.309 213 V C -0.811 175.279 176.094 -0.006 0.000 1.114 213 V CA -0.892 61.402 62.300 -0.009 0.000 0.940 213 V CB 2.653 34.452 31.823 -0.041 0.000 1.021 213 V HN 0.032 nan 8.190 nan 0.000 0.426 214 I N 3.131 123.701 120.570 -0.000 0.000 2.336 214 I HA 0.835 5.004 4.170 -0.002 0.000 0.292 214 I C 0.599 176.725 176.117 0.014 0.000 0.991 214 I CA 0.241 61.547 61.300 0.011 0.000 1.227 214 I CB 1.120 39.132 38.000 0.021 0.000 1.366 214 I HN 0.841 nan 8.210 nan 0.000 0.466 215 G N 3.403 112.221 108.800 0.030 0.000 2.576 215 G HA2 0.678 4.637 3.960 -0.002 0.000 0.290 215 G HA3 0.678 4.637 3.960 -0.002 0.000 0.290 215 G C -1.287 173.688 174.900 0.125 0.000 1.442 215 G CA -0.531 44.604 45.100 0.059 0.000 0.792 215 G HN 0.829 nan 8.290 nan 0.000 0.491 216 G N -1.895 107.039 108.800 0.223 0.000 2.642 216 G HA2 0.836 4.795 3.960 -0.002 0.000 0.293 216 G HA3 0.836 4.795 3.960 -0.002 0.000 0.293 216 G C -1.734 173.449 174.900 0.471 0.000 1.341 216 G CA -0.558 44.723 45.100 0.303 0.000 0.916 216 G HN 1.602 nan 8.290 nan 0.000 0.474 217 V N -0.501 119.693 119.914 0.465 0.000 2.969 217 V HA 0.819 4.938 4.120 -0.002 0.000 0.304 217 V C -1.022 175.324 176.094 0.419 0.000 1.192 217 V CA -0.498 62.093 62.300 0.485 0.000 0.962 217 V CB 2.232 34.286 31.823 0.385 0.000 1.045 217 V HN 1.115 nan 8.190 nan 0.000 0.428 218 S N 3.644 119.613 115.700 0.449 0.000 2.538 218 S HA 0.842 5.310 4.470 -0.002 0.000 0.288 218 S C -0.913 173.831 174.600 0.240 0.000 1.108 218 S CA -0.336 58.057 58.200 0.322 0.000 0.971 218 S CB 1.850 65.265 63.200 0.359 0.000 1.041 218 S HN 0.929 nan 8.310 nan 0.000 0.483 219 S N 2.483 118.284 115.700 0.167 0.000 2.532 219 S HA 0.841 5.310 4.470 -0.002 0.000 0.299 219 S C -0.661 173.999 174.600 0.099 0.000 1.105 219 S CA -0.658 57.611 58.200 0.116 0.000 1.018 219 S CB 1.637 64.888 63.200 0.085 0.000 1.021 219 S HN 1.012 nan 8.310 nan 0.000 0.483 220 A N 1.760 124.635 122.820 0.092 0.000 2.355 220 A HA 0.626 4.945 4.320 -0.002 0.000 0.324 220 A C 0.766 178.378 177.584 0.047 0.000 1.117 220 A CA -0.788 51.296 52.037 0.079 0.000 0.785 220 A CB 1.019 20.090 19.000 0.119 0.000 1.254 220 A HN 0.864 nan 8.150 nan 0.000 0.453 221 K N 0.297 120.713 120.400 0.027 0.000 2.283 221 K HA -0.017 4.302 4.320 -0.002 0.000 0.202 221 K C 0.139 176.745 176.600 0.009 0.000 1.048 221 K CA 1.523 57.817 56.287 0.011 0.000 0.948 221 K CB 0.037 32.535 32.500 -0.003 0.000 0.742 221 K HN 0.626 nan 8.250 nan 0.000 0.458 222 T N -1.002 113.564 114.554 0.021 0.000 2.861 222 T HA 0.438 4.787 4.350 -0.002 0.000 0.287 222 T C 0.354 175.079 174.700 0.041 0.000 1.003 222 T CA -0.299 61.814 62.100 0.021 0.000 0.977 222 T CB 1.789 70.666 68.868 0.015 0.000 0.996 222 T HN 0.150 nan 8.240 nan 0.000 0.448 223 A N 2.189 125.027 122.820 0.030 0.000 1.940 223 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 223 A C 2.016 179.632 177.584 0.053 0.000 1.176 223 A CA 2.115 54.173 52.037 0.034 0.000 0.631 223 A CB -0.530 18.481 19.000 0.017 0.000 0.814 223 A HN 0.931 nan 8.150 nan 0.000 0.446 224 E N -0.415 119.818 120.200 0.054 0.000 2.077 224 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 224 E C 1.221 177.901 176.600 0.133 0.000 0.989 224 E CA 1.429 57.871 56.400 0.071 0.000 0.800 224 E CB -0.146 29.589 29.700 0.058 0.000 0.746 224 E HN 0.537 nan 8.360 nan 0.000 0.452 225 D N 0.414 120.913 120.400 0.165 0.000 2.144 225 D HA -0.125 4.514 4.640 -0.002 0.000 0.200 225 D C 1.896 178.376 176.300 0.301 0.000 0.978 225 D CA 0.565 54.751 54.000 0.311 0.000 0.833 225 D CB -0.175 40.746 40.800 0.202 0.000 0.961 225 D HN 0.225 nan 8.370 nan 0.000 0.470 226 I N 0.838 121.520 120.570 0.187 0.000 2.315 226 I HA -0.151 4.018 4.170 -0.002 0.000 0.248 226 I C 2.011 178.215 176.117 0.144 0.000 1.117 226 I CA 0.861 62.261 61.300 0.166 0.000 1.404 226 I CB -0.301 37.766 38.000 0.112 0.000 1.071 226 I HN -0.075 nan 8.210 nan 0.000 0.419 227 A N -0.802 122.088 122.820 0.116 0.000 1.902 227 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 227 A C 2.339 180.004 177.584 0.135 0.000 1.181 227 A CA 2.433 54.533 52.037 0.104 0.000 0.623 227 A CB -1.365 17.673 19.000 0.063 0.000 0.818 227 A HN 0.458 nan 8.150 nan 0.000 0.443 228 T N 0.384 115.006 114.554 0.113 0.000 2.708 228 T HA -0.111 4.237 4.350 -0.002 0.000 0.266 228 T C 1.800 176.538 174.700 0.063 0.000 1.037 228 T CA 1.514 63.645 62.100 0.051 0.000 1.146 228 T CB -0.452 68.385 68.868 -0.051 0.000 0.865 228 T HN 0.421 nan 8.240 nan 0.000 0.435 229 I N 0.873 121.487 120.570 0.074 0.000 2.151 229 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 229 I C 2.543 178.821 176.117 0.268 0.000 1.080 229 I CA 1.595 62.993 61.300 0.164 0.000 1.339 229 I CB -0.301 37.867 38.000 0.280 0.000 1.039 229 I HN 0.216 nan 8.210 nan 0.000 0.409 230 K N -0.203 120.324 120.400 0.212 0.000 2.148 230 K HA -0.167 4.152 4.320 -0.002 0.000 0.204 230 K C 2.107 178.815 176.600 0.180 0.000 1.050 230 K CA 1.333 57.715 56.287 0.158 0.000 0.942 230 K CB -0.247 32.309 32.500 0.093 0.000 0.724 230 K HN 0.180 nan 8.250 nan 0.000 0.446 231 F N 0.582 120.575 119.950 0.071 0.000 2.102 231 F HA -0.284 4.243 4.527 -0.001 0.000 0.298 231 F C 2.302 178.146 175.800 0.074 0.000 1.105 231 F CA 1.400 59.432 58.000 0.054 0.000 1.239 231 F CB -0.270 38.751 39.000 0.034 0.000 0.991 231 F HN 0.013 nan 8.300 nan 0.000 0.474 232 Y N 0.976 121.352 120.300 0.127 0.000 2.128 232 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 232 Y C 2.811 178.718 175.900 0.011 0.000 1.154 232 Y CA 2.270 60.386 58.100 0.027 0.000 1.149 232 Y CB -0.588 37.881 38.460 0.015 0.000 0.976 232 Y HN -0.011 nan 8.280 nan 0.000 0.505 233 R N 0.924 121.579 120.500 0.259 0.000 2.117 233 R HA -0.253 4.085 4.340 -0.002 0.000 0.243 233 R C 2.441 178.738 176.300 -0.006 0.000 1.143 233 R CA 2.115 58.338 56.100 0.204 0.000 0.968 233 R CB -0.381 30.050 30.300 0.218 0.000 0.863 233 R HN 0.431 nan 8.270 nan 0.000 0.444 234 K N -0.269 120.085 120.400 -0.078 0.000 2.147 234 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 234 K C 0.689 177.175 176.600 -0.189 0.000 1.049 234 K CA 2.041 58.251 56.287 -0.129 0.000 0.936 234 K CB 0.103 32.488 32.500 -0.192 0.000 0.722 234 K HN 0.174 nan 8.250 nan 0.000 0.446 235 D N -0.255 119.967 120.400 -0.297 0.000 2.338 235 D HA 0.072 4.711 4.640 -0.002 0.000 0.208 235 D C 1.558 177.675 176.300 -0.305 0.000 0.997 235 D CA 0.920 54.734 54.000 -0.310 0.000 0.880 235 D CB 0.345 40.916 40.800 -0.382 0.000 0.980 235 D HN 0.339 nan 8.370 nan 0.000 0.509 236 A N 0.032 122.615 122.820 -0.394 0.000 2.030 236 A HA 0.403 4.722 4.320 -0.002 0.000 0.215 236 A C 1.811 179.326 177.584 -0.115 0.000 1.164 236 A CA 1.258 53.095 52.037 -0.332 0.000 0.697 236 A CB -0.222 18.473 19.000 -0.508 0.000 0.827 236 A HN 0.228 nan 8.150 nan 0.000 0.457 237 G N -0.596 108.172 108.800 -0.054 0.000 2.147 237 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 237 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 237 G C 0.383 175.321 174.900 0.064 0.000 1.005 237 G CA 0.628 45.732 45.100 0.007 0.000 0.713 237 G HN 1.141 nan 8.290 nan 0.000 0.515 238 S N 0.406 116.193 115.700 0.145 0.000 2.494 238 S HA 0.624 5.093 4.470 -0.002 0.000 0.312 238 S C 0.620 175.351 174.600 0.218 0.000 1.121 238 S CA -0.514 57.812 58.200 0.210 0.000 1.068 238 S CB -0.196 63.176 63.200 0.287 0.000 1.141 238 S HN 0.453 nan 8.310 nan 0.000 0.527 239 L N 4.790 126.076 121.223 0.106 0.000 2.331 239 L HA 0.558 4.896 4.340 -0.002 0.000 0.275 239 L C 0.282 177.176 176.870 0.040 0.000 1.022 239 L CA -0.712 54.150 54.840 0.037 0.000 0.812 239 L CB 1.787 43.851 42.059 0.007 0.000 1.257 239 L HN 0.535 nan 8.230 nan 0.000 0.435 240 M N 2.634 122.239 119.600 0.008 0.000 2.120 240 M HA 0.433 4.912 4.480 -0.002 0.000 0.354 240 M C 0.161 176.459 176.300 -0.003 0.000 1.287 240 M CA -0.262 55.042 55.300 0.006 0.000 1.103 240 M CB 1.124 33.719 32.600 -0.009 0.000 1.623 240 M HN 0.758 nan 8.290 nan 0.000 0.471 241 A N 7.095 129.914 122.820 -0.003 0.000 2.483 241 A HA 0.327 4.646 4.320 -0.002 0.000 0.238 241 A C -2.013 175.578 177.584 0.012 0.000 1.070 241 A CA -1.203 50.833 52.037 -0.002 0.000 0.770 241 A CB -0.466 18.532 19.000 -0.004 0.000 1.008 241 A HN 0.754 nan 8.150 nan 0.000 0.497 242 P HA -0.191 nan 4.420 nan 0.000 0.215 242 P C 1.590 178.938 177.300 0.081 0.000 1.153 242 P CA 1.665 64.807 63.100 0.070 0.000 0.853 242 P CB -0.067 31.674 31.700 0.069 0.000 0.788 243 M N -0.113 119.509 119.600 0.038 0.000 2.132 243 M HA -0.122 4.357 4.480 -0.002 0.000 0.263 243 M C 1.175 177.540 176.300 0.107 0.000 1.065 243 M CA 1.882 57.214 55.300 0.052 0.000 1.122 243 M CB -1.301 31.297 32.600 -0.002 0.000 1.365 243 M HN -0.264 nan 8.290 nan 0.000 0.411 244 D N 0.232 120.653 120.400 0.036 0.000 2.144 244 D HA -0.034 4.605 4.640 -0.002 0.000 0.200 244 D C 2.014 178.263 176.300 -0.084 0.000 0.978 244 D CA 1.672 55.663 54.000 -0.015 0.000 0.833 244 D CB -0.415 40.361 40.800 -0.040 0.000 0.961 244 D HN 0.501 nan 8.370 nan 0.000 0.470 245 A N 0.432 123.214 122.820 -0.063 0.000 1.902 245 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 245 A C 2.111 179.683 177.584 -0.019 0.000 1.181 245 A CA 1.086 53.048 52.037 -0.124 0.000 0.623 245 A CB -1.043 17.965 19.000 0.014 0.000 0.818 245 A HN 0.290 nan 8.150 nan 0.000 0.443 246 F N 0.720 120.647 119.950 -0.038 0.000 2.095 246 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 246 F C 1.852 177.621 175.800 -0.052 0.000 1.104 246 F CA 1.995 59.992 58.000 -0.005 0.000 1.232 246 F CB -0.308 38.698 39.000 0.010 0.000 0.987 246 F HN 0.150 nan 8.300 nan 0.000 0.475 247 L N -0.656 120.529 121.223 -0.063 0.000 2.056 247 L HA -0.259 4.080 4.340 -0.002 0.000 0.207 247 L C 2.638 179.353 176.870 -0.258 0.000 1.078 247 L CA 1.261 55.974 54.840 -0.211 0.000 0.749 247 L CB -1.053 40.981 42.059 -0.042 0.000 0.901 247 L HN 0.306 nan 8.230 nan 0.000 0.433 248 C N -0.261 118.871 119.300 -0.280 0.000 2.429 248 C HA -0.116 4.343 4.460 -0.002 0.000 0.277 248 C C 3.158 178.064 174.990 -0.140 0.000 1.262 248 C CA 0.623 59.437 59.018 -0.341 0.000 1.733 248 C CB -1.094 26.114 27.740 -0.887 0.000 2.010 248 C HN 0.612 nan 8.230 nan 0.000 0.483 249 A N 0.497 123.268 122.820 -0.081 0.000 1.902 249 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 249 A C 2.285 179.818 177.584 -0.086 0.000 1.181 249 A CA 1.834 53.923 52.037 0.086 0.000 0.623 249 A CB -0.656 18.387 19.000 0.071 0.000 0.818 249 A HN 0.649 nan 8.150 nan 0.000 0.443 250 R N -0.678 119.658 120.500 -0.274 0.000 2.083 250 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 250 R C 2.302 178.478 176.300 -0.207 0.000 1.137 250 R CA 1.671 57.575 56.100 -0.328 0.000 0.951 250 R CB -0.728 29.234 30.300 -0.563 0.000 0.851 250 R HN 0.468 nan 8.270 nan 0.000 0.434 251 G N 0.664 109.352 108.800 -0.186 0.000 2.418 251 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 251 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 251 G C 1.430 176.371 174.900 0.068 0.000 1.158 251 G CA 0.755 45.829 45.100 -0.042 0.000 0.771 251 G HN 0.334 nan 8.290 nan 0.000 0.545 252 M N 0.129 119.762 119.600 0.055 0.000 2.358 252 M HA 0.015 4.493 4.480 -0.002 0.000 0.264 252 M C 2.078 178.392 176.300 0.024 0.000 1.064 252 M CA 0.957 56.300 55.300 0.071 0.000 1.093 252 M CB 0.047 32.723 32.600 0.127 0.000 1.401 252 M HN -0.012 nan 8.290 nan 0.000 0.440 253 K N -0.214 120.183 120.400 -0.005 0.000 2.211 253 K HA -0.087 4.232 4.320 -0.002 0.000 0.204 253 K C 1.635 178.237 176.600 0.004 0.000 1.047 253 K CA 1.819 58.094 56.287 -0.020 0.000 0.935 253 K CB -0.917 31.553 32.500 -0.050 0.000 0.728 253 K HN 0.530 nan 8.250 nan 0.000 0.452 254 T N -1.824 112.750 114.554 0.034 0.000 3.134 254 T HA 0.134 4.483 4.350 -0.002 0.000 0.260 254 T C 1.524 176.252 174.700 0.046 0.000 1.027 254 T CA -0.333 61.796 62.100 0.048 0.000 0.913 254 T CB 0.040 68.958 68.868 0.083 0.000 1.046 254 T HN -0.067 nan 8.240 nan 0.000 0.553 255 L N 2.329 123.573 121.223 0.034 0.000 2.012 255 L HA 0.149 4.488 4.340 -0.002 0.000 0.210 255 L C -0.956 175.893 176.870 -0.034 0.000 1.073 255 L CA 1.944 56.794 54.840 0.017 0.000 0.748 255 L CB -1.108 40.945 42.059 -0.010 0.000 0.891 255 L HN 0.090 nan 8.230 nan 0.000 0.431 256 P HA -0.159 nan 4.420 nan 0.000 0.216 256 P C 1.934 179.212 177.300 -0.037 0.000 1.153 256 P CA 1.291 64.340 63.100 -0.086 0.000 0.848 256 P CB -0.091 31.576 31.700 -0.054 0.000 0.787 257 I N -0.461 120.108 120.570 -0.003 0.000 2.252 257 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 257 I C 2.144 178.268 176.117 0.012 0.000 1.102 257 I CA 1.348 62.656 61.300 0.013 0.000 1.385 257 I CB -0.603 37.406 38.000 0.015 0.000 1.064 257 I HN -0.221 nan 8.210 nan 0.000 0.414 258 R N -0.648 119.861 120.500 0.014 0.000 2.083 258 R HA -0.167 4.172 4.340 -0.002 0.000 0.237 258 R C 2.150 178.504 176.300 0.090 0.000 1.137 258 R CA 1.717 57.818 56.100 0.002 0.000 0.951 258 R CB -0.474 29.867 30.300 0.067 0.000 0.851 258 R HN 0.291 nan 8.270 nan 0.000 0.434 259 M N 0.801 120.467 119.600 0.111 0.000 2.202 259 M HA -0.193 4.286 4.480 -0.002 0.000 0.262 259 M C 2.235 178.687 176.300 0.253 0.000 1.063 259 M CA 1.534 56.897 55.300 0.105 0.000 1.097 259 M CB -0.937 31.445 32.600 -0.363 0.000 1.382 259 M HN 0.260 nan 8.290 nan 0.000 0.413 260 Q N 0.360 120.267 119.800 0.179 0.000 2.079 260 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 260 Q C 2.023 178.124 176.000 0.169 0.000 0.974 260 Q CA 1.405 57.348 55.803 0.233 0.000 0.840 260 Q CB -0.013 28.809 28.738 0.140 0.000 0.898 260 Q HN 0.503 nan 8.270 nan 0.000 0.430 261 I N 0.315 120.937 120.570 0.086 0.000 2.286 261 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 261 I C 2.359 178.518 176.117 0.071 0.000 1.104 261 I CA 0.831 62.151 61.300 0.033 0.000 1.397 261 I CB -0.498 37.471 38.000 -0.051 0.000 1.072 261 I HN 0.298 nan 8.210 nan 0.000 0.417 262 H N 0.338 119.491 119.070 0.139 0.000 2.289 262 H HA -0.254 4.301 4.556 -0.002 0.000 0.296 262 H C 2.249 177.692 175.328 0.192 0.000 1.091 262 H CA 2.160 58.314 56.048 0.177 0.000 1.274 262 H CB -0.438 29.450 29.762 0.211 0.000 1.364 262 H HN 0.366 nan 8.280 nan 0.000 0.490 263 M N 0.807 120.618 119.600 0.352 0.000 2.065 263 M HA -0.193 4.286 4.480 -0.002 0.000 0.259 263 M C 2.023 178.436 176.300 0.189 0.000 1.069 263 M CA 1.878 57.334 55.300 0.261 0.000 1.110 263 M CB -0.002 32.687 32.600 0.149 0.000 1.328 263 M HN 0.193 nan 8.290 nan 0.000 0.405 264 E N 0.241 120.527 120.200 0.143 0.000 2.051 264 E HA -0.181 4.168 4.350 -0.002 0.000 0.192 264 E C 1.738 178.391 176.600 0.088 0.000 0.991 264 E CA 1.746 58.199 56.400 0.088 0.000 0.799 264 E CB -0.326 29.413 29.700 0.065 0.000 0.748 264 E HN 0.683 nan 8.360 nan 0.000 0.449 265 N N 0.023 118.791 118.700 0.113 0.000 2.069 265 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 265 N C 2.047 177.653 175.510 0.161 0.000 1.031 265 N CA 0.843 53.962 53.050 0.116 0.000 0.852 265 N CB -0.209 38.352 38.487 0.122 0.000 1.018 265 N HN 0.146 nan 8.380 nan 0.000 0.423 266 G N 1.267 110.209 108.800 0.237 0.000 2.422 266 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 266 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 266 G C 1.536 176.505 174.900 0.115 0.000 1.146 266 G CA 0.343 45.646 45.100 0.338 0.000 0.769 266 G HN 0.146 nan 8.290 nan 0.000 0.547 267 L N -0.262 120.954 121.223 -0.013 0.000 2.093 267 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 267 L C 2.956 179.709 176.870 -0.196 0.000 1.085 267 L CA 1.075 55.730 54.840 -0.308 0.000 0.755 267 L CB -0.166 41.764 42.059 -0.216 0.000 0.904 267 L HN 0.178 nan 8.230 nan 0.000 0.435 268 K N -0.711 119.659 120.400 -0.050 0.000 2.103 268 K HA -0.094 4.225 4.320 -0.002 0.000 0.204 268 K C 2.016 178.647 176.600 0.051 0.000 1.052 268 K CA 0.949 57.232 56.287 -0.007 0.000 0.945 268 K CB -0.113 32.395 32.500 0.013 0.000 0.722 268 K HN 0.086 nan 8.250 nan 0.000 0.443 269 V N 1.580 121.553 119.914 0.098 0.000 2.295 269 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 269 V C 2.380 178.598 176.094 0.205 0.000 1.049 269 V CA 2.052 64.478 62.300 0.209 0.000 1.024 269 V CB -0.685 31.315 31.823 0.294 0.000 0.648 269 V HN 0.346 nan 8.190 nan 0.000 0.447 270 A N -0.203 122.614 122.820 -0.006 0.000 1.908 270 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 270 A C 2.290 179.784 177.584 -0.150 0.000 1.181 270 A CA 2.190 54.074 52.037 -0.255 0.000 0.627 270 A CB -0.448 18.058 19.000 -0.822 0.000 0.818 270 A HN 0.565 nan 8.150 nan 0.000 0.445 271 K N -1.635 118.689 120.400 -0.125 0.000 2.097 271 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 271 K C 1.781 178.379 176.600 -0.002 0.000 1.050 271 K CA 1.375 57.613 56.287 -0.082 0.000 0.938 271 K CB -0.320 32.135 32.500 -0.075 0.000 0.718 271 K HN 0.561 nan 8.250 nan 0.000 0.442 272 F N 1.890 121.808 119.950 -0.055 0.000 2.069 272 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 272 F C 1.732 177.527 175.800 -0.008 0.000 1.113 272 F CA 1.375 59.363 58.000 -0.019 0.000 1.214 272 F CB -0.148 38.845 39.000 -0.012 0.000 0.978 272 F HN -0.123 nan 8.300 nan 0.000 0.474 273 L N 0.281 121.345 121.223 -0.266 0.000 2.046 273 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 273 L C 2.508 179.231 176.870 -0.245 0.000 1.077 273 L CA 1.890 56.495 54.840 -0.392 0.000 0.747 273 L CB -0.937 40.937 42.059 -0.307 0.000 0.896 273 L HN 0.261 nan 8.230 nan 0.000 0.432 274 E N 0.500 120.613 120.200 -0.144 0.000 2.160 274 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 274 E C 1.917 178.457 176.600 -0.100 0.000 0.991 274 E CA 1.552 57.898 56.400 -0.089 0.000 0.810 274 E CB 0.153 29.806 29.700 -0.079 0.000 0.742 274 E HN 0.594 nan 8.360 nan 0.000 0.466 275 Q N -0.770 118.945 119.800 -0.142 0.000 2.360 275 Q HA 0.044 4.383 4.340 -0.002 0.000 0.202 275 Q C 0.254 176.148 176.000 -0.175 0.000 0.915 275 Q CA 0.349 56.074 55.803 -0.130 0.000 0.943 275 Q CB 0.011 28.690 28.738 -0.099 0.000 1.064 275 Q HN 0.168 nan 8.270 nan 0.000 0.511 276 H N 2.008 120.880 119.070 -0.330 0.000 2.646 276 H HA 0.032 4.587 4.556 -0.002 0.000 0.325 276 H C 0.812 176.035 175.328 -0.175 0.000 1.075 276 H CA 0.238 56.087 56.048 -0.332 0.000 1.421 276 H CB 1.261 30.699 29.762 -0.539 0.000 1.461 276 H HN 0.437 nan 8.280 nan 0.000 0.525 277 E N 4.831 124.831 120.200 -0.334 0.000 2.209 277 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 277 E C 0.543 177.170 176.600 0.046 0.000 0.993 277 E CA 0.987 57.313 56.400 -0.123 0.000 0.819 277 E CB 0.149 29.745 29.700 -0.173 0.000 0.745 277 E HN 0.543 nan 8.360 nan 0.000 0.477 278 K N 0.169 120.727 120.400 0.262 0.000 2.366 278 K HA 0.061 4.380 4.320 -0.002 0.000 0.198 278 K C 0.598 177.275 176.600 0.128 0.000 1.044 278 K CA 0.140 56.542 56.287 0.192 0.000 0.973 278 K CB 0.441 33.060 32.500 0.200 0.000 0.767 278 K HN 0.181 nan 8.250 nan 0.000 0.475 279 I N 1.538 122.177 120.570 0.115 0.000 2.331 279 I HA 0.017 4.186 4.170 -0.002 0.000 0.292 279 I C 1.601 177.770 176.117 0.088 0.000 0.998 279 I CA -0.149 61.210 61.300 0.097 0.000 1.267 279 I CB 1.444 39.455 38.000 0.019 0.000 1.386 279 I HN -0.275 nan 8.210 nan 0.000 0.476 280 V N 5.658 125.640 119.914 0.114 0.000 2.446 280 V HA 0.023 4.141 4.120 -0.002 0.000 0.244 280 V C 0.885 177.034 176.094 0.091 0.000 1.039 280 V CA 1.278 63.631 62.300 0.088 0.000 1.045 280 V CB -0.201 31.675 31.823 0.088 0.000 0.681 280 V HN 0.771 nan 8.190 nan 0.000 0.459 281 K N -1.047 119.433 120.400 0.133 0.000 2.568 281 K HA 0.575 4.894 4.320 -0.002 0.000 0.273 281 K C -2.131 174.595 176.600 0.209 0.000 0.951 281 K CA -0.471 55.901 56.287 0.142 0.000 0.854 281 K CB 2.733 35.315 32.500 0.137 0.000 1.424 281 K HN -0.120 nan 8.250 nan 0.000 0.427 282 V N 2.873 122.905 119.914 0.197 0.000 2.483 282 V HA 0.327 4.445 4.120 -0.002 0.000 0.297 282 V C -1.004 175.228 176.094 0.230 0.000 1.027 282 V CA -0.994 61.456 62.300 0.251 0.000 0.855 282 V CB 1.614 33.525 31.823 0.147 0.000 0.995 282 V HN 0.672 nan 8.190 nan 0.000 0.424 283 N N 3.461 122.325 118.700 0.273 0.000 3.229 283 N HA 0.228 4.967 4.740 -0.002 0.000 0.275 283 N C -0.579 174.794 175.510 -0.229 0.000 1.225 283 N CA -0.142 52.983 53.050 0.125 0.000 1.119 283 N CB -0.157 38.497 38.487 0.279 0.000 1.392 283 N HN 0.698 nan 8.380 nan 0.000 0.520 284 H N 1.904 120.641 119.070 -0.556 0.000 2.505 284 H HA 0.300 4.854 4.556 -0.002 0.000 0.338 284 H C -2.041 172.776 175.328 -0.851 0.000 1.057 284 H CA -2.097 53.551 56.048 -0.665 0.000 1.202 284 H CB 2.183 31.453 29.762 -0.819 0.000 1.466 284 H HN 0.162 nan 8.280 nan 0.000 0.499 285 P HA -0.021 nan 4.420 nan 0.000 0.230 285 P C 1.039 178.252 177.300 -0.146 0.000 1.158 285 P CA 0.900 63.797 63.100 -0.337 0.000 0.769 285 P CB 0.083 31.741 31.700 -0.070 0.000 0.807 286 G N -0.386 108.151 108.800 -0.438 0.000 2.880 286 G HA2 0.111 4.070 3.960 -0.002 0.000 0.209 286 G HA3 0.111 4.070 3.960 -0.002 0.000 0.209 286 G C 0.601 175.194 174.900 -0.511 0.000 1.157 286 G CA -0.186 44.408 45.100 -0.844 0.000 0.779 286 G HN 0.205 nan 8.290 nan 0.000 0.539 287 L N 0.634 121.597 121.223 -0.434 0.000 2.380 287 L HA 0.218 4.556 4.340 -0.002 0.000 0.273 287 L C 1.335 177.897 176.870 -0.515 0.000 1.138 287 L CA -0.365 54.229 54.840 -0.409 0.000 0.832 287 L CB 1.337 43.249 42.059 -0.244 0.000 1.124 287 L HN 0.178 nan 8.230 nan 0.000 0.454 288 E N 0.723 120.619 120.200 -0.506 0.000 2.265 288 E HA -0.172 4.176 4.350 -0.002 0.000 0.196 288 E C 1.824 178.346 176.600 -0.130 0.000 0.996 288 E CA 1.318 57.479 56.400 -0.398 0.000 0.832 288 E CB 0.159 29.729 29.700 -0.216 0.000 0.756 288 E HN 0.801 nan 8.360 nan 0.000 0.491 289 S N 0.252 115.908 115.700 -0.073 0.000 2.515 289 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 289 S C 0.512 175.160 174.600 0.080 0.000 0.987 289 S CA -0.055 58.149 58.200 0.006 0.000 0.936 289 S CB -0.195 63.013 63.200 0.014 0.000 0.766 289 S HN 0.137 nan 8.310 nan 0.000 0.528 290 F N 4.238 124.160 119.950 -0.047 0.000 2.438 290 F HA 0.481 5.007 4.527 -0.002 0.000 0.356 290 F C -2.678 173.159 175.800 0.062 0.000 1.099 290 F CA -3.007 55.003 58.000 0.017 0.000 1.185 290 F CB 0.456 39.472 39.000 0.026 0.000 1.115 290 F HN -0.055 nan 8.300 nan 0.000 0.526 291 P HA 0.219 nan 4.420 nan 0.000 0.267 291 P C 0.385 177.447 177.300 -0.396 0.000 1.209 291 P CA 1.012 63.861 63.100 -0.417 0.000 0.763 291 P CB 0.618 32.073 31.700 -0.409 0.000 0.816 292 G N 2.243 110.993 108.800 -0.083 0.000 2.175 292 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.244 292 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.244 292 G C 1.224 176.253 174.900 0.214 0.000 0.982 292 G CA 0.399 45.529 45.100 0.050 0.000 0.641 292 G HN 0.719 nan 8.290 nan 0.000 0.527 293 H N 0.894 120.079 119.070 0.192 0.000 2.353 293 H HA -0.124 4.431 4.556 -0.002 0.000 0.298 293 H C 2.031 177.450 175.328 0.153 0.000 1.103 293 H CA 2.066 58.240 56.048 0.210 0.000 1.293 293 H CB 0.115 29.972 29.762 0.159 0.000 1.372 293 H HN 0.451 nan 8.280 nan 0.000 0.501 294 D N 0.455 120.853 120.400 -0.003 0.000 2.117 294 D HA -0.102 4.537 4.640 -0.002 0.000 0.197 294 D C 2.503 178.769 176.300 -0.057 0.000 0.987 294 D CA 0.947 54.902 54.000 -0.075 0.000 0.829 294 D CB -0.225 40.582 40.800 0.012 0.000 0.961 294 D HN 0.472 nan 8.370 nan 0.000 0.460 295 I N 1.202 121.773 120.570 0.002 0.000 2.202 295 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 295 I C 2.509 178.644 176.117 0.029 0.000 1.091 295 I CA 1.010 62.321 61.300 0.018 0.000 1.368 295 I CB -0.226 37.796 38.000 0.038 0.000 1.058 295 I HN -0.091 nan 8.210 nan 0.000 0.410 296 A N 1.742 124.608 122.820 0.077 0.000 1.892 296 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 296 A C 2.329 179.957 177.584 0.073 0.000 1.188 296 A CA 2.499 54.622 52.037 0.143 0.000 0.631 296 A CB -0.740 18.445 19.000 0.307 0.000 0.822 296 A HN 0.577 nan 8.150 nan 0.000 0.447 297 K N -0.521 119.865 120.400 -0.023 0.000 2.217 297 K HA -0.055 4.264 4.320 -0.002 0.000 0.202 297 K C 1.766 178.321 176.600 -0.075 0.000 1.051 297 K CA 1.569 57.812 56.287 -0.073 0.000 0.952 297 K CB -0.152 32.245 32.500 -0.172 0.000 0.736 297 K HN 0.385 nan 8.250 nan 0.000 0.453 298 K N 0.499 120.866 120.400 -0.054 0.000 2.186 298 K HA -0.008 4.310 4.320 -0.002 0.000 0.202 298 K C 2.002 178.587 176.600 -0.025 0.000 1.052 298 K CA 1.144 57.410 56.287 -0.035 0.000 0.965 298 K CB 0.211 32.698 32.500 -0.023 0.000 0.746 298 K HN 0.282 nan 8.250 nan 0.000 0.457 299 Q N -0.605 119.186 119.800 -0.016 0.000 2.384 299 Q HA 0.187 4.526 4.340 -0.002 0.000 0.207 299 Q C 0.347 176.343 176.000 -0.006 0.000 0.904 299 Q CA 0.254 56.056 55.803 -0.002 0.000 0.933 299 Q CB 0.658 29.404 28.738 0.014 0.000 1.077 299 Q HN 0.215 nan 8.270 nan 0.000 0.522 300 M N -1.433 118.144 119.600 -0.039 0.000 2.716 300 M HA 0.316 4.795 4.480 -0.002 0.000 0.307 300 M C 0.187 176.399 176.300 -0.147 0.000 1.223 300 M CA -0.388 54.870 55.300 -0.069 0.000 0.871 300 M CB 1.934 34.481 32.600 -0.089 0.000 1.739 300 M HN -0.337 nan 8.290 nan 0.000 0.475 301 T N 0.084 114.560 114.554 -0.131 0.000 3.040 301 T HA 0.465 4.813 4.350 -0.002 0.000 0.266 301 T C 0.047 174.513 174.700 -0.391 0.000 1.005 301 T CA 0.292 62.318 62.100 -0.124 0.000 0.906 301 T CB 0.284 69.180 68.868 0.046 0.000 1.082 301 T HN 0.913 nan 8.240 nan 0.000 0.531 302 G N 0.003 108.337 108.800 -0.776 0.000 2.341 302 G HA2 0.505 4.464 3.960 -0.002 0.000 0.299 302 G HA3 0.505 4.464 3.960 -0.002 0.000 0.299 302 G C -2.389 171.704 174.900 -1.345 0.000 1.274 302 G CA -0.752 43.414 45.100 -1.556 0.000 0.853 302 G HN 0.159 nan 8.290 nan 0.000 0.493 303 Y N -0.535 119.411 120.300 -0.591 0.000 2.512 303 Y HA 0.631 5.180 4.550 -0.002 0.000 0.348 303 Y C 0.969 176.873 175.900 0.006 0.000 0.990 303 Y CA -0.246 57.775 58.100 -0.133 0.000 1.033 303 Y CB 2.130 40.586 38.460 -0.008 0.000 1.259 303 Y HN 0.870 nan 8.280 nan 0.000 0.461 304 G N 0.128 109.015 108.800 0.146 0.000 2.611 304 G HA2 0.354 4.313 3.960 -0.002 0.000 0.273 304 G HA3 0.354 4.313 3.960 -0.002 0.000 0.273 304 G C 0.265 175.207 174.900 0.070 0.000 1.305 304 G CA -0.132 44.935 45.100 -0.054 0.000 1.010 304 G HN 0.742 nan 8.290 nan 0.000 0.509 305 S N -1.913 113.873 115.700 0.143 0.000 2.754 305 S HA 0.291 4.760 4.470 -0.002 0.000 0.247 305 S C 0.156 174.919 174.600 0.272 0.000 1.031 305 S CA -0.360 58.009 58.200 0.283 0.000 1.014 305 S CB 0.384 63.806 63.200 0.371 0.000 0.918 305 S HN 0.407 nan 8.310 nan 0.000 0.519 306 T N 3.427 118.007 114.554 0.044 0.000 2.758 306 T HA 0.712 5.061 4.350 -0.002 0.000 0.285 306 T C -0.708 174.001 174.700 0.014 0.000 0.981 306 T CA -0.478 61.522 62.100 -0.167 0.000 0.965 306 T CB 0.383 68.864 68.868 -0.644 0.000 0.927 306 T HN 0.534 nan 8.240 nan 0.000 0.448 307 F N 1.372 121.316 119.950 -0.009 0.000 2.831 307 F HA 0.808 5.334 4.527 -0.002 0.000 0.318 307 F C -2.232 173.655 175.800 0.145 0.000 1.174 307 F CA -1.717 56.318 58.000 0.058 0.000 0.918 307 F CB 1.202 40.179 39.000 -0.038 0.000 1.364 307 F HN 0.505 nan 8.300 nan 0.000 0.475 308 L N 1.984 123.405 121.223 0.329 0.000 2.354 308 L HA 0.859 5.198 4.340 -0.002 0.000 0.264 308 L C -1.640 175.449 176.870 0.364 0.000 1.008 308 L CA -0.939 53.991 54.840 0.149 0.000 0.819 308 L CB 2.245 44.360 42.059 0.094 0.000 1.339 308 L HN 0.811 nan 8.230 nan 0.000 0.420 309 F N 0.404 120.431 119.950 0.128 0.000 2.626 309 F HA 0.598 5.124 4.527 -0.002 0.000 0.311 309 F C -0.964 174.898 175.800 0.103 0.000 1.088 309 F CA -0.894 57.197 58.000 0.151 0.000 0.949 309 F CB 1.355 40.461 39.000 0.178 0.000 1.322 309 F HN 0.483 nan 8.300 nan 0.000 0.461 310 E N 3.517 123.875 120.200 0.263 0.000 2.133 310 E HA 0.369 4.718 4.350 -0.002 0.000 0.274 310 E C -0.771 175.948 176.600 0.197 0.000 0.930 310 E CA -0.864 55.625 56.400 0.149 0.000 0.770 310 E CB 0.957 30.733 29.700 0.127 0.000 1.104 310 E HN 0.602 nan 8.360 nan 0.000 0.403 311 M N 3.051 122.738 119.600 0.146 0.000 2.219 311 M HA 0.225 4.703 4.480 -0.002 0.000 0.280 311 M C 0.894 177.255 176.300 0.103 0.000 1.189 311 M CA -0.005 55.381 55.300 0.143 0.000 1.010 311 M CB 0.252 32.921 32.600 0.116 0.000 1.422 311 M HN 0.472 nan 8.290 nan 0.000 0.504 312 K N 0.158 120.608 120.400 0.083 0.000 2.365 312 K HA 0.036 4.355 4.320 -0.002 0.000 0.197 312 K C 0.183 176.822 176.600 0.066 0.000 1.042 312 K CA 0.384 56.710 56.287 0.065 0.000 0.987 312 K CB 0.231 32.760 32.500 0.048 0.000 0.779 312 K HN 0.789 nan 8.250 nan 0.000 0.484 313 S N -1.853 113.892 115.700 0.074 0.000 2.587 313 S HA 0.149 4.618 4.470 -0.002 0.000 0.269 313 S C 0.170 174.845 174.600 0.126 0.000 1.154 313 S CA -1.004 57.255 58.200 0.098 0.000 0.824 313 S CB 0.222 63.461 63.200 0.066 0.000 1.118 313 S HN 0.110 nan 8.310 nan 0.000 0.462 314 F N 1.661 121.632 119.950 0.035 0.000 2.126 314 F HA -0.031 4.495 4.527 -0.002 0.000 0.299 314 F C 2.034 177.826 175.800 -0.014 0.000 1.096 314 F CA 2.138 60.154 58.000 0.026 0.000 1.255 314 F CB -0.183 38.835 39.000 0.029 0.000 0.997 314 F HN 0.747 nan 8.300 nan 0.000 0.479 315 E N 0.850 120.917 120.200 -0.223 0.000 2.077 315 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 315 E C 2.283 178.740 176.600 -0.238 0.000 0.989 315 E CA 1.351 57.566 56.400 -0.308 0.000 0.800 315 E CB -0.667 28.973 29.700 -0.101 0.000 0.746 315 E HN 0.502 nan 8.360 nan 0.000 0.452 316 A N 0.720 123.467 122.820 -0.122 0.000 1.969 316 A HA -0.032 4.286 4.320 -0.002 0.000 0.218 316 A C 2.309 179.850 177.584 -0.072 0.000 1.169 316 A CA 1.682 53.678 52.037 -0.069 0.000 0.635 316 A CB -0.654 18.341 19.000 -0.009 0.000 0.810 316 A HN 0.279 nan 8.150 nan 0.000 0.445 317 A N 0.141 122.893 122.820 -0.113 0.000 1.873 317 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 317 A C 2.134 179.610 177.584 -0.181 0.000 1.186 317 A CA 1.870 53.853 52.037 -0.090 0.000 0.616 317 A CB -0.445 18.540 19.000 -0.026 0.000 0.823 317 A HN 0.562 nan 8.150 nan 0.000 0.442 318 K N 0.018 120.180 120.400 -0.398 0.000 2.057 318 K HA -0.200 4.119 4.320 -0.002 0.000 0.207 318 K C 2.119 178.642 176.600 -0.129 0.000 1.049 318 K CA 1.851 57.919 56.287 -0.365 0.000 0.931 318 K CB -0.220 31.915 32.500 -0.609 0.000 0.714 318 K HN 0.390 nan 8.250 nan 0.000 0.440 319 K N 0.559 120.908 120.400 -0.085 0.000 2.026 319 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 319 K C 2.247 178.940 176.600 0.155 0.000 1.048 319 K CA 1.384 57.706 56.287 0.059 0.000 0.929 319 K CB -0.213 32.261 32.500 -0.042 0.000 0.713 319 K HN 0.171 nan 8.250 nan 0.000 0.439 320 L N 1.115 122.376 121.223 0.064 0.000 1.970 320 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 320 L C 2.157 179.090 176.870 0.105 0.000 1.071 320 L CA 1.873 56.770 54.840 0.095 0.000 0.751 320 L CB -0.418 41.705 42.059 0.107 0.000 0.889 320 L HN 0.282 nan 8.230 nan 0.000 0.432 321 M N -0.857 118.776 119.600 0.054 0.000 2.202 321 M HA -0.215 4.264 4.480 -0.002 0.000 0.262 321 M C 1.652 177.952 176.300 0.001 0.000 1.063 321 M CA 1.772 57.088 55.300 0.028 0.000 1.097 321 M CB -0.316 32.276 32.600 -0.012 0.000 1.382 321 M HN 0.364 nan 8.290 nan 0.000 0.413 322 E N -1.550 118.639 120.200 -0.017 0.000 2.479 322 E HA -0.027 4.322 4.350 -0.002 0.000 0.193 322 E C -0.009 176.363 176.600 -0.381 0.000 1.049 322 E CA 0.291 56.588 56.400 -0.172 0.000 0.870 322 E CB 0.199 29.770 29.700 -0.215 0.000 0.944 322 E HN 0.593 nan 8.360 nan 0.000 0.492 323 H N -0.465 118.607 119.070 0.003 0.000 2.637 323 H HA 0.267 4.822 4.556 -0.002 0.000 0.245 323 H C -0.597 174.740 175.328 0.016 0.000 1.190 323 H CA -0.192 55.863 56.048 0.011 0.000 0.934 323 H CB 0.375 30.147 29.762 0.016 0.000 1.950 323 H HN -0.084 nan 8.280 nan 0.000 0.614 324 L N 0.325 121.586 121.223 0.064 0.000 2.343 324 L HA 0.352 4.691 4.340 -0.002 0.000 0.275 324 L C 0.676 177.561 176.870 0.025 0.000 1.056 324 L CA -0.384 54.485 54.840 0.049 0.000 0.804 324 L CB 1.796 43.882 42.059 0.045 0.000 1.203 324 L HN 0.082 nan 8.230 nan 0.000 0.440 325 K N 0.748 121.162 120.400 0.023 0.000 2.399 325 K HA 0.133 4.452 4.320 -0.002 0.000 0.196 325 K C 1.151 177.756 176.600 0.008 0.000 1.103 325 K CA 0.184 56.479 56.287 0.013 0.000 0.986 325 K CB 0.724 33.233 32.500 0.015 0.000 0.952 325 K HN 0.385 nan 8.250 nan 0.000 0.541 326 V N 0.197 120.117 119.914 0.010 0.000 2.599 326 V HA 0.013 4.132 4.120 -0.002 0.000 0.237 326 V C 0.875 176.975 176.094 0.011 0.000 1.081 326 V CA 0.106 62.410 62.300 0.007 0.000 1.107 326 V CB 0.039 31.863 31.823 0.003 0.000 0.808 326 V HN 0.163 nan 8.190 nan 0.000 0.486 327 C N 1.889 121.199 119.300 0.017 0.000 2.657 327 C HA 0.357 4.816 4.460 -0.002 0.000 0.420 327 C C 0.878 175.877 174.990 0.014 0.000 1.323 327 C CA 0.030 59.060 59.018 0.020 0.000 1.894 327 C CB -0.739 27.021 27.740 0.034 0.000 2.681 327 C HN 0.483 nan 8.230 nan 0.000 0.613 328 T N 3.700 118.260 114.554 0.010 0.000 2.779 328 T HA 0.350 4.699 4.350 -0.002 0.000 0.280 328 T C -0.302 174.402 174.700 0.007 0.000 0.987 328 T CA -0.340 61.764 62.100 0.005 0.000 0.966 328 T CB 1.011 69.881 68.868 0.003 0.000 0.933 328 T HN 0.483 nan 8.240 nan 0.000 0.442 329 L N 4.351 125.576 121.223 0.005 0.000 2.407 329 L HA 0.606 4.945 4.340 -0.002 0.000 0.282 329 L C -0.066 176.811 176.870 0.012 0.000 1.110 329 L CA 0.474 55.319 54.840 0.009 0.000 0.863 329 L CB -1.217 40.842 42.059 0.000 0.000 1.207 329 L HN 0.869 nan 8.230 nan 0.000 0.454 330 A N 3.880 126.710 122.820 0.018 0.000 2.599 330 A HA 0.609 4.928 4.320 -0.002 0.000 0.294 330 A C -0.687 176.913 177.584 0.027 0.000 1.055 330 A CA -0.208 51.841 52.037 0.020 0.000 0.683 330 A CB 0.632 19.639 19.000 0.011 0.000 1.278 330 A HN 0.936 nan 8.150 nan 0.000 0.412 331 V N -0.269 119.667 119.914 0.036 0.000 3.596 331 V HA 0.880 4.999 4.120 -0.002 0.000 0.288 331 V C 0.681 176.796 176.094 0.035 0.000 1.021 331 V CA 0.578 62.908 62.300 0.051 0.000 1.020 331 V CB 0.761 32.624 31.823 0.068 0.000 1.243 331 V HN 2.931 nan 8.190 nan 0.000 0.433 332 S N -0.396 115.333 115.700 0.049 0.000 4.024 332 S HA -0.008 4.461 4.470 -0.002 0.000 0.651 332 S C -0.963 173.614 174.600 -0.039 0.000 1.390 332 S CA 0.678 58.884 58.200 0.010 0.000 1.539 332 S CB -1.213 61.980 63.200 -0.012 0.000 0.334 332 S HN 2.568 nan 8.310 nan 0.000 1.574 333 L N -1.534 119.617 121.223 -0.120 0.000 2.892 333 L HA 0.840 5.179 4.340 -0.002 0.000 0.269 333 L C 0.931 177.529 176.870 -0.453 0.000 1.058 333 L CA -0.025 54.668 54.840 -0.245 0.000 0.923 333 L CB 0.832 42.738 42.059 -0.255 0.000 1.518 333 L HN 2.248 nan 8.230 nan 0.000 0.402 334 G N -0.864 107.485 108.800 -0.751 0.000 2.136 334 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 334 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 334 G C 0.160 174.708 174.900 -0.588 0.000 0.989 334 G CA 0.154 44.407 45.100 -1.412 0.000 0.682 334 G HN 0.942 nan 8.290 nan 0.000 0.522 335 C N -0.119 119.017 119.300 -0.272 0.000 2.362 335 C HA 0.601 5.060 4.460 -0.002 0.000 0.363 335 C C 2.614 177.631 174.990 0.044 0.000 1.220 335 C CA 0.113 59.072 59.018 -0.099 0.000 2.379 335 C CB 0.851 28.546 27.740 -0.076 0.000 2.351 335 C HN 1.107 nan 8.230 nan 0.000 0.582 336 V N 1.164 121.058 119.914 -0.033 0.000 2.594 336 V HA 0.005 4.123 4.120 -0.002 0.000 0.253 336 V C 0.763 176.855 176.094 -0.005 0.000 1.069 336 V CA 1.818 64.091 62.300 -0.046 0.000 1.082 336 V CB -1.001 30.709 31.823 -0.189 0.000 0.680 336 V HN 0.923 nan 8.190 nan 0.000 0.469 337 D N -0.116 120.282 120.400 -0.002 0.000 2.217 337 D HA 0.216 4.854 4.640 -0.002 0.000 0.248 337 D C -0.397 175.916 176.300 0.021 0.000 1.008 337 D CA -0.420 53.584 54.000 0.007 0.000 0.914 337 D CB 1.608 42.407 40.800 -0.002 0.000 1.182 337 D HN 0.141 nan 8.370 nan 0.000 0.451 338 T N 1.632 116.202 114.554 0.026 0.000 2.851 338 T HA 0.292 4.641 4.350 -0.002 0.000 0.298 338 T C -0.040 174.666 174.700 0.010 0.000 0.977 338 T CA -0.419 61.699 62.100 0.030 0.000 1.126 338 T CB 0.287 69.178 68.868 0.039 0.000 0.916 338 T HN 0.183 nan 8.240 nan 0.000 0.529 339 L N 3.494 124.715 121.223 -0.004 0.000 2.330 339 L HA 0.708 5.047 4.340 -0.002 0.000 0.271 339 L C -0.152 176.714 176.870 -0.007 0.000 1.013 339 L CA -0.916 53.918 54.840 -0.010 0.000 0.816 339 L CB 1.606 43.648 42.059 -0.028 0.000 1.287 339 L HN 0.635 nan 8.230 nan 0.000 0.435 340 I N 0.995 121.568 120.570 0.004 0.000 2.752 340 I HA 0.532 4.701 4.170 -0.002 0.000 0.295 340 I C -1.511 174.617 176.117 0.018 0.000 1.219 340 I CA -0.206 61.099 61.300 0.009 0.000 1.030 340 I CB 2.427 40.448 38.000 0.035 0.000 1.259 340 I HN 0.868 nan 8.210 nan 0.000 0.423 341 E N 4.732 124.942 120.200 0.017 0.000 2.445 341 E HA 0.362 4.711 4.350 -0.002 0.000 0.279 341 E C -1.672 174.979 176.600 0.084 0.000 1.018 341 E CA -0.812 55.622 56.400 0.056 0.000 0.816 341 E CB 1.179 30.916 29.700 0.061 0.000 1.356 341 E HN 0.530 nan 8.360 nan 0.000 0.462 342 H N 1.269 120.346 119.070 0.011 0.000 2.683 342 H HA 0.264 4.819 4.556 -0.002 0.000 0.270 342 H C -2.011 173.342 175.328 0.042 0.000 1.201 342 H CA -2.307 53.754 56.048 0.022 0.000 1.277 342 H CB 1.287 31.093 29.762 0.074 0.000 1.400 342 H HN 0.318 nan 8.280 nan 0.000 0.504 343 P HA -0.188 nan 4.420 nan 0.000 0.216 343 P C 1.345 178.562 177.300 -0.138 0.000 1.154 343 P CA 1.925 64.974 63.100 -0.086 0.000 0.865 343 P CB 0.226 31.847 31.700 -0.132 0.000 0.789 344 A N -0.350 122.241 122.820 -0.382 0.000 1.972 344 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 344 A C 2.140 179.669 177.584 -0.091 0.000 1.169 344 A CA 2.318 54.207 52.037 -0.247 0.000 0.635 344 A CB -1.237 17.579 19.000 -0.306 0.000 0.810 344 A HN 0.368 nan 8.150 nan 0.000 0.446 345 S N -2.830 112.874 115.700 0.007 0.000 2.559 345 S HA 0.450 4.919 4.470 -0.002 0.000 0.226 345 S C 1.098 175.754 174.600 0.093 0.000 1.000 345 S CA 0.275 58.547 58.200 0.120 0.000 0.948 345 S CB 0.019 63.376 63.200 0.263 0.000 0.870 345 S HN 0.444 nan 8.310 nan 0.000 0.497 346 M N 1.180 120.821 119.600 0.069 0.000 3.130 346 M HA 0.184 4.663 4.480 -0.002 0.000 0.164 346 M C 2.244 178.554 176.300 0.018 0.000 1.938 346 M CA 0.893 56.226 55.300 0.055 0.000 1.581 346 M CB -0.618 32.033 32.600 0.086 0.000 1.028 346 M HN 0.248 nan 8.290 nan 0.000 0.599 347 T N -1.694 112.887 114.554 0.044 0.000 2.881 347 T HA -0.093 4.256 4.350 -0.002 0.000 0.270 347 T C 1.080 175.632 174.700 -0.246 0.000 1.068 347 T CA 1.215 63.303 62.100 -0.020 0.000 1.131 347 T CB -0.448 68.495 68.868 0.125 0.000 0.871 347 T HN 0.395 nan 8.240 nan 0.000 0.479 348 H N -0.528 118.490 119.070 -0.088 0.000 2.649 348 H HA 0.621 5.176 4.556 -0.002 0.000 0.258 348 H C 1.714 176.985 175.328 -0.096 0.000 1.165 348 H CA 0.171 56.154 56.048 -0.109 0.000 1.006 348 H CB 0.564 30.270 29.762 -0.093 0.000 1.743 348 H HN 0.478 nan 8.280 nan 0.000 0.609 349 A N 0.683 123.489 122.820 -0.023 0.000 2.167 349 A HA 0.158 4.477 4.320 -0.002 0.000 0.214 349 A C 2.207 179.758 177.584 -0.055 0.000 1.151 349 A CA 1.100 53.119 52.037 -0.030 0.000 0.735 349 A CB -0.040 18.949 19.000 -0.019 0.000 0.802 349 A HN 0.346 nan 8.150 nan 0.000 0.467 350 A N -0.694 122.072 122.820 -0.090 0.000 2.238 350 A HA 0.426 4.745 4.320 -0.002 0.000 0.210 350 A C 0.701 178.226 177.584 -0.098 0.000 1.179 350 A CA 0.031 52.008 52.037 -0.101 0.000 0.827 350 A CB -0.169 18.755 19.000 -0.126 0.000 0.856 350 A HN 0.190 nan 8.150 nan 0.000 0.488 351 V N 2.872 122.735 119.914 -0.085 0.000 2.450 351 V HA 0.105 4.224 4.120 -0.002 0.000 0.281 351 V C -2.187 173.883 176.094 -0.040 0.000 1.019 351 V CA -1.109 61.158 62.300 -0.056 0.000 1.062 351 V CB 0.279 32.106 31.823 0.006 0.000 0.979 351 V HN 0.276 nan 8.190 nan 0.000 0.477 352 P HA 0.014 nan 4.420 nan 0.000 0.264 352 P C 0.856 178.140 177.300 -0.026 0.000 1.183 352 P CA 0.036 63.113 63.100 -0.038 0.000 0.763 352 P CB 0.531 32.209 31.700 -0.037 0.000 0.807 353 E N 2.638 122.822 120.200 -0.027 0.000 2.171 353 E HA -0.247 4.102 4.350 -0.002 0.000 0.197 353 E C 1.461 178.050 176.600 -0.017 0.000 0.997 353 E CA 1.916 58.302 56.400 -0.024 0.000 0.810 353 E CB -0.729 28.955 29.700 -0.026 0.000 0.738 353 E HN 0.711 nan 8.360 nan 0.000 0.467 354 N N 0.129 118.820 118.700 -0.015 0.000 2.188 354 N HA -0.100 4.639 4.740 -0.002 0.000 0.184 354 N C 1.953 177.460 175.510 -0.005 0.000 1.018 354 N CA 0.979 54.023 53.050 -0.010 0.000 0.858 354 N CB -0.298 38.184 38.487 -0.009 0.000 0.989 354 N HN 0.103 nan 8.380 nan 0.000 0.426 355 I N 0.114 120.682 120.570 -0.003 0.000 2.286 355 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 355 I C 2.632 178.752 176.117 0.004 0.000 1.104 355 I CA 0.871 62.174 61.300 0.005 0.000 1.397 355 I CB -0.218 37.788 38.000 0.009 0.000 1.072 355 I HN 0.274 nan 8.210 nan 0.000 0.417 356 M N 0.294 119.894 119.600 -0.001 0.000 2.374 356 M HA -0.171 4.307 4.480 -0.002 0.000 0.264 356 M C 2.370 178.660 176.300 -0.017 0.000 1.067 356 M CA 1.376 56.672 55.300 -0.007 0.000 1.103 356 M CB -0.112 32.483 32.600 -0.009 0.000 1.402 356 M HN 0.147 nan 8.290 nan 0.000 0.444 357 R N 0.008 120.500 120.500 -0.013 0.000 2.062 357 R HA -0.145 4.194 4.340 -0.002 0.000 0.226 357 R C 1.989 178.285 176.300 -0.007 0.000 1.125 357 R CA 1.388 57.481 56.100 -0.012 0.000 0.966 357 R CB 0.015 30.309 30.300 -0.010 0.000 0.861 357 R HN 0.021 nan 8.270 nan 0.000 0.433 358 K N 0.653 121.051 120.400 -0.003 0.000 2.147 358 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 358 K C 1.962 178.563 176.600 0.002 0.000 1.049 358 K CA 1.462 57.751 56.287 0.003 0.000 0.936 358 K CB 0.106 32.611 32.500 0.009 0.000 0.722 358 K HN 0.276 nan 8.250 nan 0.000 0.446 359 Q N -1.291 118.506 119.800 -0.004 0.000 2.297 359 Q HA 0.029 4.368 4.340 -0.002 0.000 0.204 359 Q C 0.654 176.640 176.000 -0.024 0.000 0.962 359 Q CA 0.820 56.614 55.803 -0.015 0.000 0.879 359 Q CB 0.213 28.933 28.738 -0.029 0.000 0.947 359 Q HN 0.500 nan 8.270 nan 0.000 0.462 360 G N 1.315 110.103 108.800 -0.020 0.000 2.198 360 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.257 360 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.257 360 G C -0.095 174.785 174.900 -0.032 0.000 1.042 360 G CA -0.098 44.992 45.100 -0.016 0.000 0.791 360 G HN 0.287 nan 8.290 nan 0.000 0.502 361 I N 2.003 122.539 120.570 -0.057 0.000 2.304 361 I HA 0.480 4.649 4.170 -0.002 0.000 0.291 361 I C 0.947 177.024 176.117 -0.068 0.000 1.018 361 I CA 0.172 61.421 61.300 -0.085 0.000 1.260 361 I CB 1.306 39.228 38.000 -0.130 0.000 1.390 361 I HN 0.322 nan 8.210 nan 0.000 0.475 362 T N 2.724 117.241 114.554 -0.060 0.000 2.930 362 T HA 0.468 4.817 4.350 -0.002 0.000 0.290 362 T C -2.302 172.380 174.700 -0.031 0.000 1.052 362 T CA -2.045 60.035 62.100 -0.034 0.000 1.017 362 T CB 1.999 70.868 68.868 0.001 0.000 1.137 362 T HN 0.170 nan 8.240 nan 0.000 0.511 363 P HA 0.105 nan 4.420 nan 0.000 0.234 363 P C 0.607 178.136 177.300 0.381 0.000 1.167 363 P CA 0.581 63.788 63.100 0.178 0.000 0.763 363 P CB 0.011 31.753 31.700 0.070 0.000 0.835 364 E N -0.909 119.407 120.200 0.193 0.000 2.481 364 E HA 0.066 4.414 4.350 -0.002 0.000 0.195 364 E C 0.408 177.066 176.600 0.096 0.000 1.047 364 E CA 0.188 56.691 56.400 0.171 0.000 0.867 364 E CB -0.346 29.422 29.700 0.114 0.000 0.858 364 E HN 0.287 nan 8.360 nan 0.000 0.513 365 L N 0.872 122.112 121.223 0.028 0.000 2.312 365 L HA 0.358 4.697 4.340 -0.002 0.000 0.281 365 L C -0.357 176.421 176.870 -0.153 0.000 1.070 365 L CA -0.820 53.965 54.840 -0.091 0.000 0.805 365 L CB 1.155 43.151 42.059 -0.104 0.000 1.174 365 L HN -0.189 nan 8.230 nan 0.000 0.434 366 V N 3.508 123.178 119.914 -0.406 0.000 2.555 366 V HA 0.468 4.587 4.120 -0.002 0.000 0.302 366 V C -0.092 175.644 176.094 -0.597 0.000 1.038 366 V CA -0.714 61.284 62.300 -0.503 0.000 0.887 366 V CB 2.080 33.446 31.823 -0.762 0.000 0.991 366 V HN 0.702 nan 8.190 nan 0.000 0.434 367 R N 3.818 124.145 120.500 -0.288 0.000 2.393 367 R HA 0.696 5.034 4.340 -0.002 0.000 0.310 367 R C -1.335 174.870 176.300 -0.159 0.000 0.968 367 R CA -0.543 55.440 56.100 -0.194 0.000 0.867 367 R CB 1.528 31.800 30.300 -0.047 0.000 1.124 367 R HN 0.786 nan 8.270 nan 0.000 0.450 368 I N 2.264 122.695 120.570 -0.232 0.000 2.474 368 I HA 0.238 4.407 4.170 -0.002 0.000 0.294 368 I C -0.910 175.061 176.117 -0.243 0.000 1.005 368 I CA -0.310 60.874 61.300 -0.192 0.000 1.113 368 I CB 2.100 40.014 38.000 -0.144 0.000 1.289 368 I HN 0.553 nan 8.210 nan 0.000 0.436 369 S N 6.871 122.497 115.700 -0.122 0.000 2.532 369 S HA 0.428 4.897 4.470 -0.002 0.000 0.318 369 S C -0.682 173.919 174.600 0.002 0.000 1.083 369 S CA -0.575 57.565 58.200 -0.100 0.000 1.131 369 S CB 0.381 63.496 63.200 -0.143 0.000 0.973 369 S HN 0.410 nan 8.310 nan 0.000 0.468 370 V N 5.570 125.545 119.914 0.102 0.000 2.508 370 V HA 0.437 4.556 4.120 -0.002 0.000 0.281 370 V C 1.470 177.740 176.094 0.294 0.000 1.041 370 V CA 0.159 62.573 62.300 0.189 0.000 1.016 370 V CB 0.684 32.673 31.823 0.277 0.000 0.984 370 V HN 0.895 nan 8.190 nan 0.000 0.478 371 G N 3.709 112.632 108.800 0.206 0.000 2.531 371 G HA2 0.450 4.409 3.960 -0.002 0.000 0.253 371 G HA3 0.450 4.409 3.960 -0.002 0.000 0.253 371 G C 0.601 175.522 174.900 0.035 0.000 1.439 371 G CA -0.247 44.975 45.100 0.203 0.000 1.056 371 G HN 0.912 nan 8.290 nan 0.000 0.555 372 I N -2.156 118.350 120.570 -0.107 0.000 3.941 372 I HA 0.400 4.569 4.170 -0.002 0.000 0.335 372 I C -0.094 175.982 176.117 -0.069 0.000 1.402 372 I CA -0.321 60.883 61.300 -0.161 0.000 1.112 372 I CB 0.011 37.851 38.000 -0.266 0.000 1.043 372 I HN 0.122 nan 8.210 nan 0.000 0.395 373 E N 2.399 122.579 120.200 -0.032 0.000 2.461 373 E HA -0.063 4.286 4.350 -0.002 0.000 0.263 373 E C 0.034 176.625 176.600 -0.015 0.000 1.143 373 E CA 0.163 56.553 56.400 -0.018 0.000 0.994 373 E CB 0.181 29.877 29.700 -0.006 0.000 0.973 373 E HN 0.417 nan 8.360 nan 0.000 0.457 374 N N 0.275 118.966 118.700 -0.015 0.000 2.412 374 N HA -0.096 4.643 4.740 -0.002 0.000 0.258 374 N C 0.651 176.151 175.510 -0.017 0.000 1.236 374 N CA 0.050 53.091 53.050 -0.015 0.000 0.882 374 N CB 0.726 39.203 38.487 -0.016 0.000 1.066 374 N HN 0.327 nan 8.380 nan 0.000 0.465 375 V N 3.182 123.088 119.914 -0.014 0.000 2.515 375 V HA -0.183 3.936 4.120 -0.002 0.000 0.250 375 V C 1.064 177.129 176.094 -0.049 0.000 1.058 375 V CA 1.922 64.213 62.300 -0.015 0.000 1.064 375 V CB -0.494 31.329 31.823 0.000 0.000 0.675 375 V HN 0.777 nan 8.190 nan 0.000 0.461 376 D N 0.027 120.396 120.400 -0.052 0.000 2.144 376 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 376 D C 1.846 178.096 176.300 -0.083 0.000 0.984 376 D CA 1.539 55.493 54.000 -0.076 0.000 0.834 376 D CB -0.291 40.476 40.800 -0.054 0.000 0.955 376 D HN 0.509 nan 8.370 nan 0.000 0.465 377 D N 0.427 120.794 120.400 -0.055 0.000 2.117 377 D HA -0.064 4.575 4.640 -0.002 0.000 0.198 377 D C 2.353 178.620 176.300 -0.055 0.000 0.982 377 D CA 0.358 54.330 54.000 -0.047 0.000 0.828 377 D CB -0.187 40.597 40.800 -0.027 0.000 0.967 377 D HN 0.283 nan 8.370 nan 0.000 0.464 378 I N 0.764 121.304 120.570 -0.050 0.000 2.142 378 I HA -0.237 3.931 4.170 -0.002 0.000 0.240 378 I C 2.450 178.503 176.117 -0.106 0.000 1.078 378 I CA 0.843 62.116 61.300 -0.046 0.000 1.343 378 I CB -0.220 37.775 38.000 -0.009 0.000 1.046 378 I HN -0.073 nan 8.210 nan 0.000 0.405 379 I N 0.827 121.283 120.570 -0.190 0.000 2.226 379 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 379 I C 2.752 178.624 176.117 -0.409 0.000 1.100 379 I CA 1.405 62.443 61.300 -0.437 0.000 1.374 379 I CB -0.445 37.205 38.000 -0.582 0.000 1.057 379 I HN 0.205 nan 8.210 nan 0.000 0.413 380 A N 0.076 122.757 122.820 -0.231 0.000 1.972 380 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 380 A C 1.976 179.512 177.584 -0.081 0.000 1.169 380 A CA 2.196 54.147 52.037 -0.142 0.000 0.635 380 A CB -0.588 18.362 19.000 -0.084 0.000 0.810 380 A HN 0.445 nan 8.150 nan 0.000 0.446 381 D N -0.176 120.185 120.400 -0.066 0.000 2.097 381 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 381 D C 1.847 178.147 176.300 0.000 0.000 0.984 381 D CA 1.121 55.109 54.000 -0.018 0.000 0.826 381 D CB -0.199 40.595 40.800 -0.010 0.000 0.973 381 D HN 0.397 nan 8.370 nan 0.000 0.460 382 L N 0.098 121.311 121.223 -0.017 0.000 2.046 382 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 382 L C 2.601 179.514 176.870 0.072 0.000 1.077 382 L CA 1.207 56.071 54.840 0.040 0.000 0.747 382 L CB -0.431 41.678 42.059 0.083 0.000 0.896 382 L HN 0.045 nan 8.230 nan 0.000 0.432 383 K N 0.269 120.698 120.400 0.047 0.000 2.057 383 K HA -0.259 4.060 4.320 -0.002 0.000 0.207 383 K C 2.215 178.879 176.600 0.107 0.000 1.049 383 K CA 1.759 58.145 56.287 0.166 0.000 0.931 383 K CB 0.031 32.593 32.500 0.104 0.000 0.714 383 K HN 0.363 nan 8.250 nan 0.000 0.440 384 Q N 0.182 120.017 119.800 0.058 0.000 2.084 384 Q HA -0.105 4.234 4.340 -0.002 0.000 0.202 384 Q C 1.850 177.885 176.000 0.059 0.000 0.978 384 Q CA 1.843 57.681 55.803 0.058 0.000 0.844 384 Q CB -0.644 28.119 28.738 0.042 0.000 0.898 384 Q HN 0.283 nan 8.270 nan 0.000 0.426 385 A N 0.929 123.784 122.820 0.058 0.000 1.930 385 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 385 A C 2.185 179.786 177.584 0.027 0.000 1.175 385 A CA 1.301 53.373 52.037 0.058 0.000 0.627 385 A CB -0.716 18.338 19.000 0.090 0.000 0.815 385 A HN 0.407 nan 8.150 nan 0.000 0.443 386 L N -1.134 120.098 121.223 0.015 0.000 2.201 386 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 386 L C 1.936 178.838 176.870 0.053 0.000 1.105 386 L CA 1.107 55.930 54.840 -0.028 0.000 0.775 386 L CB -0.232 41.670 42.059 -0.260 0.000 0.913 386 L HN 0.392 nan 8.230 nan 0.000 0.440 387 E N -0.340 119.912 120.200 0.086 0.000 2.444 387 E HA 0.147 4.496 4.350 -0.002 0.000 0.191 387 E C 0.226 176.871 176.600 0.075 0.000 1.041 387 E CA -0.303 56.160 56.400 0.106 0.000 0.883 387 E CB 0.332 30.111 29.700 0.132 0.000 1.024 387 E HN 0.321 nan 8.360 nan 0.000 0.470 388 L N 1.777 123.025 121.223 0.042 0.000 2.485 388 L HA -0.045 4.294 4.340 -0.002 0.000 0.275 388 L C 1.034 177.951 176.870 0.078 0.000 1.207 388 L CA -0.144 54.721 54.840 0.043 0.000 0.855 388 L CB 0.252 42.278 42.059 -0.056 0.000 1.114 388 L HN 0.360 nan 8.230 nan 0.000 0.485 389 W N 0.000 121.273 121.300 -0.045 0.000 2.388 389 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 389 W CA 0.000 57.322 57.345 -0.038 0.000 1.226 389 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 389 W HN 0.000 nan 8.180 nan 0.000 0.535