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 2q49_1_A DATA FIRST_RESID 15 DATA SEQUENCE KDIRIGLLGA SGYTGAEIVR LLANHPHFQV TLMTADRKAG QSMESVFPHL DATA SEQUENCE RAQKLPTLVS VKDADFSTVD AVFCCLPHGT TQEIIKELPT ALKIVDLSAD DATA SEQUENCE FRLRNIAEYE EWYGQPHKAV ELQKEVVYGL TEILREDIKK ARLVANPGCY DATA SEQUENCE PTTIQLPLVP LLKANLIKHE NIIIDAKSGV SGAGRGAKEA NLYSEIAEGI DATA SEQUENCE SSYGVTRHRH VPEIEQGLSD VAQSKVTVSF TPHLMPMIRG MQSTIYVEMA DATA SEQUENCE PGVRTEDLHQ QLKTSYEDEE FVKVLDEGVV PRTHNVRGSN YCHMSVFPDR DATA SEQUENCE IPGRAIIISV IDNLVKGASG QALQNLNIML GYPETTGLLH QPLFP 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.675 176.600 0.125 0.000 0.988 15 K CA 0.000 56.349 56.287 0.103 0.000 0.838 15 K CB 0.000 32.569 32.500 0.114 0.000 1.064 16 D N 0.296 120.801 120.400 0.175 0.000 2.228 16 D HA -0.081 4.564 4.640 0.008 0.000 0.203 16 D C 0.193 176.595 176.300 0.171 0.000 0.988 16 D CA 1.342 55.455 54.000 0.188 0.000 0.864 16 D CB 0.137 41.098 40.800 0.269 0.000 0.928 16 D HN 0.162 nan 8.370 nan 0.000 0.469 17 I N 0.706 121.383 120.570 0.179 0.000 2.466 17 I HA 0.277 4.452 4.170 0.008 0.000 0.289 17 I C -0.143 175.991 176.117 0.028 0.000 1.026 17 I CA -0.584 60.773 61.300 0.095 0.000 1.078 17 I CB 1.845 39.904 38.000 0.097 0.000 1.249 17 I HN -0.247 nan 8.210 nan 0.000 0.429 18 R N 5.879 126.369 120.500 -0.017 0.000 2.254 18 R HA 0.584 4.929 4.340 0.008 0.000 0.318 18 R C -0.620 175.637 176.300 -0.071 0.000 1.031 18 R CA -0.744 55.345 56.100 -0.018 0.000 0.905 18 R CB 1.623 31.923 30.300 -0.000 0.000 1.050 18 R HN 0.366 nan 8.270 nan 0.000 0.456 19 I N 1.957 122.499 120.570 -0.046 0.000 2.392 19 I HA 0.274 4.449 4.170 0.008 0.000 0.295 19 I C 0.868 176.992 176.117 0.012 0.000 0.985 19 I CA -0.483 60.782 61.300 -0.058 0.000 1.221 19 I CB 1.524 39.529 38.000 0.008 0.000 1.366 19 I HN 0.686 nan 8.210 nan 0.000 0.467 20 G N 6.290 115.091 108.800 0.002 0.000 2.335 20 G HA2 0.526 4.491 3.960 0.008 0.000 0.314 20 G HA3 0.526 4.491 3.960 0.008 0.000 0.314 20 G C -1.199 173.767 174.900 0.109 0.000 1.129 20 G CA -0.284 44.862 45.100 0.077 0.000 0.912 20 G HN 0.422 nan 8.290 nan 0.000 0.443 21 L N 3.857 125.165 121.223 0.141 0.000 2.353 21 L HA 0.572 4.916 4.340 0.008 0.000 0.270 21 L C -0.926 176.026 176.870 0.136 0.000 1.003 21 L CA -0.814 54.122 54.840 0.161 0.000 0.862 21 L CB 1.204 43.347 42.059 0.140 0.000 1.221 21 L HN 0.288 nan 8.230 nan 0.000 0.430 22 L N 5.150 126.451 121.223 0.131 0.000 2.349 22 L HA 0.639 4.984 4.340 0.008 0.000 0.275 22 L C 1.162 178.087 176.870 0.092 0.000 1.115 22 L CA 0.432 55.344 54.840 0.120 0.000 0.820 22 L CB 1.106 43.225 42.059 0.100 0.000 1.135 22 L HN 0.812 nan 8.230 nan 0.000 0.445 23 G N 2.540 111.387 108.800 0.080 0.000 2.370 23 G HA2 -0.103 3.862 3.960 0.008 0.000 0.295 23 G HA3 -0.103 3.862 3.960 0.008 0.000 0.295 23 G C 0.666 175.608 174.900 0.069 0.000 1.045 23 G CA 0.252 45.388 45.100 0.060 0.000 1.199 23 G HN 1.044 nan 8.290 nan 0.000 0.513 24 A N 0.165 123.033 122.820 0.080 0.000 2.218 24 A HA 0.470 4.795 4.320 0.008 0.000 0.209 24 A C 2.324 180.009 177.584 0.169 0.000 1.168 24 A CA 1.598 53.697 52.037 0.103 0.000 0.804 24 A CB -0.123 18.934 19.000 0.095 0.000 0.834 24 A HN 1.756 nan 8.150 nan 0.000 0.482 25 S N -0.809 114.971 115.700 0.132 0.000 2.593 25 S HA 0.315 4.790 4.470 0.008 0.000 0.217 25 S C 1.040 175.777 174.600 0.227 0.000 0.966 25 S CA 0.234 58.525 58.200 0.151 0.000 0.914 25 S CB -0.243 62.945 63.200 -0.020 0.000 0.776 25 S HN 0.548 nan 8.310 nan 0.000 0.523 26 G N -0.203 108.699 108.800 0.171 0.000 2.522 26 G HA2 0.470 4.435 3.960 0.008 0.000 0.304 26 G HA3 0.470 4.435 3.960 0.008 0.000 0.304 26 G C 0.081 175.077 174.900 0.159 0.000 1.210 26 G CA -0.733 44.419 45.100 0.088 0.000 0.960 26 G HN 0.118 nan 8.290 nan 0.000 0.497 27 Y N 0.041 120.415 120.300 0.124 0.000 2.165 27 Y HA -0.200 4.355 4.550 0.009 0.000 0.286 27 Y C 3.321 179.161 175.900 -0.100 0.000 1.155 27 Y CA 1.907 59.989 58.100 -0.031 0.000 1.164 27 Y CB -0.957 37.492 38.460 -0.018 0.000 0.978 27 Y HN 0.578 nan 8.280 nan 0.000 0.513 28 T N -3.217 111.399 114.554 0.103 0.000 2.915 28 T HA -0.048 4.307 4.350 0.008 0.000 0.269 28 T C 2.326 177.001 174.700 -0.043 0.000 1.071 28 T CA 1.121 63.224 62.100 0.005 0.000 1.132 28 T CB -0.937 67.939 68.868 0.012 0.000 0.878 28 T HN 0.325 nan 8.240 nan 0.000 0.479 29 G N 1.317 110.117 108.800 0.000 0.000 2.404 29 G HA2 0.100 4.065 3.960 0.008 0.000 0.215 29 G HA3 0.100 4.065 3.960 0.008 0.000 0.215 29 G C 1.962 176.828 174.900 -0.058 0.000 1.174 29 G CA 0.788 45.886 45.100 -0.004 0.000 0.780 29 G HN 0.719 nan 8.290 nan 0.000 0.537 30 A N 0.772 123.515 122.820 -0.129 0.000 1.892 30 A HA -0.095 4.230 4.320 0.008 0.000 0.218 30 A C 2.222 179.700 177.584 -0.177 0.000 1.188 30 A CA 2.049 53.902 52.037 -0.307 0.000 0.631 30 A CB -0.394 18.124 19.000 -0.803 0.000 0.822 30 A HN 0.304 nan 8.150 nan 0.000 0.447 31 E N -0.311 119.794 120.200 -0.159 0.000 2.153 31 E HA -0.131 4.224 4.350 0.008 0.000 0.194 31 E C 1.982 178.478 176.600 -0.174 0.000 0.988 31 E CA 0.718 57.023 56.400 -0.159 0.000 0.811 31 E CB -0.289 29.314 29.700 -0.163 0.000 0.746 31 E HN 0.570 nan 8.360 nan 0.000 0.466 32 I N 0.674 121.126 120.570 -0.196 0.000 2.394 32 I HA -0.191 3.984 4.170 0.008 0.000 0.251 32 I C 2.363 178.387 176.117 -0.156 0.000 1.136 32 I CA 0.734 61.871 61.300 -0.273 0.000 1.425 32 I CB -0.804 36.998 38.000 -0.331 0.000 1.079 32 I HN -0.060 nan 8.210 nan 0.000 0.425 33 V N 0.725 120.580 119.914 -0.100 0.000 2.323 33 V HA -0.213 3.912 4.120 0.008 0.000 0.244 33 V C 2.711 178.779 176.094 -0.042 0.000 1.041 33 V CA 1.652 63.920 62.300 -0.053 0.000 1.025 33 V CB -0.733 31.060 31.823 -0.050 0.000 0.656 33 V HN 0.363 nan 8.190 nan 0.000 0.451 34 R N 0.079 120.545 120.500 -0.057 0.000 2.070 34 R HA -0.140 4.205 4.340 0.008 0.000 0.233 34 R C 2.322 178.619 176.300 -0.005 0.000 1.137 34 R CA 1.752 57.834 56.100 -0.029 0.000 0.945 34 R CB -0.357 29.915 30.300 -0.047 0.000 0.845 34 R HN 0.431 nan 8.270 nan 0.000 0.430 35 L N 0.700 121.894 121.223 -0.048 0.000 2.042 35 L HA -0.203 4.142 4.340 0.008 0.000 0.210 35 L C 2.432 179.365 176.870 0.106 0.000 1.076 35 L CA 1.206 56.058 54.840 0.020 0.000 0.749 35 L CB -0.409 41.617 42.059 -0.055 0.000 0.893 35 L HN 0.310 nan 8.230 nan 0.000 0.432 36 L N -0.525 120.734 121.223 0.060 0.000 2.362 36 L HA -0.132 4.212 4.340 0.008 0.000 0.219 36 L C 2.814 179.747 176.870 0.105 0.000 1.134 36 L CA 0.566 55.467 54.840 0.102 0.000 0.807 36 L CB -0.721 41.383 42.059 0.074 0.000 0.927 36 L HN 0.249 nan 8.230 nan 0.000 0.447 37 A N 0.586 123.453 122.820 0.077 0.000 1.908 37 A HA -0.185 4.140 4.320 0.008 0.000 0.218 37 A C 1.688 179.309 177.584 0.061 0.000 1.181 37 A CA 1.740 53.814 52.037 0.061 0.000 0.627 37 A CB -0.341 18.688 19.000 0.048 0.000 0.818 37 A HN 0.457 nan 8.150 nan 0.000 0.445 38 N N -0.531 118.215 118.700 0.077 0.000 2.251 38 N HA 0.025 4.770 4.740 0.008 0.000 0.217 38 N C -0.271 175.230 175.510 -0.015 0.000 1.124 38 N CA 0.009 53.069 53.050 0.017 0.000 0.843 38 N CB 0.010 38.486 38.487 -0.018 0.000 1.024 38 N HN 0.538 nan 8.380 nan 0.000 0.501 39 H N 3.072 122.096 119.070 -0.076 0.000 2.761 39 H HA 0.159 4.720 4.556 0.008 0.000 0.284 39 H C -1.515 173.678 175.328 -0.225 0.000 1.105 39 H CA -1.592 54.361 56.048 -0.159 0.000 1.352 39 H CB 1.386 31.064 29.762 -0.139 0.000 1.423 39 H HN 0.005 nan 8.280 nan 0.000 0.464 40 P HA -0.145 nan 4.420 nan 0.000 0.226 40 P C 0.597 177.638 177.300 -0.431 0.000 1.146 40 P CA 1.195 64.069 63.100 -0.377 0.000 0.773 40 P CB 0.495 31.874 31.700 -0.535 0.000 0.772 41 H N -1.985 117.165 119.070 0.133 0.000 2.501 41 H HA 0.201 4.761 4.556 0.008 0.000 0.281 41 H C 0.905 176.296 175.328 0.104 0.000 0.988 41 H CA -0.038 56.032 56.048 0.037 0.000 1.232 41 H CB -0.435 29.164 29.762 -0.273 0.000 1.455 41 H HN 0.050 nan 8.280 nan 0.000 0.501 42 F N 1.799 121.704 119.950 -0.075 0.000 2.380 42 F HA 0.424 4.956 4.527 0.008 0.000 0.325 42 F C 0.671 176.410 175.800 -0.101 0.000 1.136 42 F CA -0.872 56.981 58.000 -0.246 0.000 1.171 42 F CB 0.680 39.349 39.000 -0.553 0.000 1.230 42 F HN -0.006 nan 8.300 nan 0.000 0.554 43 Q N 0.707 120.594 119.800 0.145 0.000 2.281 43 Q HA 0.440 4.785 4.340 0.008 0.000 0.263 43 Q C -2.104 173.934 176.000 0.063 0.000 0.989 43 Q CA -0.524 55.333 55.803 0.089 0.000 0.852 43 Q CB 2.301 31.084 28.738 0.076 0.000 1.337 43 Q HN 0.448 nan 8.270 nan 0.000 0.418 44 V N 3.942 123.893 119.914 0.062 0.000 2.446 44 V HA 0.130 4.254 4.120 0.008 0.000 0.276 44 V C 1.074 177.194 176.094 0.043 0.000 1.030 44 V CA 1.170 63.504 62.300 0.057 0.000 1.033 44 V CB 0.663 32.520 31.823 0.056 0.000 0.993 44 V HN 1.006 nan 8.190 nan 0.000 0.477 45 T N 1.770 116.347 114.554 0.039 0.000 2.975 45 T HA 0.355 4.710 4.350 0.008 0.000 0.261 45 T C -0.178 174.539 174.700 0.028 0.000 0.984 45 T CA -0.120 61.998 62.100 0.030 0.000 0.911 45 T CB 0.348 69.230 68.868 0.024 0.000 1.127 45 T HN 0.281 nan 8.240 nan 0.000 0.514 46 L N 1.722 122.969 121.223 0.041 0.000 2.476 46 L HA 0.723 5.068 4.340 0.008 0.000 0.269 46 L C -1.721 175.187 176.870 0.063 0.000 0.965 46 L CA -1.061 53.804 54.840 0.042 0.000 0.845 46 L CB 1.976 44.063 42.059 0.047 0.000 1.259 46 L HN 0.197 nan 8.230 nan 0.000 0.403 47 M N 3.805 123.436 119.600 0.051 0.000 2.259 47 M HA 0.447 4.932 4.480 0.008 0.000 0.304 47 M C -0.531 175.803 176.300 0.056 0.000 1.019 47 M CA -0.438 54.899 55.300 0.063 0.000 0.922 47 M CB 2.245 34.878 32.600 0.056 0.000 1.600 47 M HN 0.503 nan 8.290 nan 0.000 0.433 48 T N 2.366 116.965 114.554 0.075 0.000 2.867 48 T HA 0.836 5.191 4.350 0.008 0.000 0.282 48 T C -0.721 174.012 174.700 0.055 0.000 1.000 48 T CA -0.430 61.711 62.100 0.068 0.000 1.042 48 T CB 1.434 70.367 68.868 0.108 0.000 0.973 48 T HN 0.768 nan 8.240 nan 0.000 0.465 49 A N 2.208 125.050 122.820 0.035 0.000 2.572 49 A HA 0.644 4.969 4.320 0.008 0.000 0.295 49 A C 0.121 177.712 177.584 0.011 0.000 1.072 49 A CA -0.637 51.412 52.037 0.021 0.000 0.691 49 A CB 1.737 20.741 19.000 0.008 0.000 1.291 49 A HN 0.750 nan 8.150 nan 0.000 0.404 50 D N -0.138 120.263 120.400 0.002 0.000 2.458 50 D HA 0.050 4.695 4.640 0.008 0.000 0.252 50 D C 1.699 177.991 176.300 -0.012 0.000 1.221 50 D CA 1.078 55.077 54.000 -0.002 0.000 0.985 50 D CB 0.186 40.984 40.800 -0.003 0.000 1.050 50 D HN 0.494 nan 8.370 nan 0.000 0.411 51 R N -0.284 120.203 120.500 -0.022 0.000 2.115 51 R HA 0.088 4.433 4.340 0.008 0.000 0.226 51 R C 1.226 177.506 176.300 -0.033 0.000 1.100 51 R CA 0.643 56.727 56.100 -0.027 0.000 0.980 51 R CB 0.067 30.347 30.300 -0.033 0.000 0.875 51 R HN 0.041 nan 8.270 nan 0.000 0.445 52 K N 1.033 121.408 120.400 -0.040 0.000 2.504 52 K HA 0.228 4.553 4.320 0.008 0.000 0.199 52 K C 0.184 176.765 176.600 -0.032 0.000 1.028 52 K CA -0.096 56.163 56.287 -0.047 0.000 1.164 52 K CB 0.390 32.845 32.500 -0.074 0.000 0.877 52 K HN 0.106 nan 8.250 nan 0.000 0.508 53 A N 0.069 122.876 122.820 -0.021 0.000 2.448 53 A HA 0.412 4.737 4.320 0.008 0.000 0.239 53 A C 1.093 178.667 177.584 -0.017 0.000 1.080 53 A CA 0.728 52.756 52.037 -0.015 0.000 0.779 53 A CB -0.237 18.756 19.000 -0.011 0.000 1.026 53 A HN 0.521 nan 8.150 nan 0.000 0.499 54 G N 0.227 109.018 108.800 -0.015 0.000 2.272 54 G HA2 -0.152 3.813 3.960 0.008 0.000 0.280 54 G HA3 -0.152 3.813 3.960 0.008 0.000 0.280 54 G C -0.157 174.733 174.900 -0.017 0.000 1.067 54 G CA 0.674 45.765 45.100 -0.015 0.000 0.902 54 G HN 1.032 nan 8.290 nan 0.000 0.500 55 Q N -0.695 119.095 119.800 -0.017 0.000 2.340 55 Q HA 0.498 4.843 4.340 0.008 0.000 0.276 55 Q C -0.516 175.475 176.000 -0.015 0.000 1.048 55 Q CA -0.736 55.055 55.803 -0.020 0.000 0.832 55 Q CB 1.886 30.605 28.738 -0.032 0.000 1.373 55 Q HN 0.215 nan 8.270 nan 0.000 0.409 56 S N 2.088 117.780 115.700 -0.013 0.000 2.531 56 S HA 0.058 4.533 4.470 0.008 0.000 0.279 56 S C 0.866 175.463 174.600 -0.005 0.000 1.305 56 S CA -0.104 58.092 58.200 -0.005 0.000 1.058 56 S CB 0.477 63.674 63.200 -0.004 0.000 0.899 56 S HN 0.719 nan 8.310 nan 0.000 0.493 57 M N 2.936 122.542 119.600 0.010 0.000 2.623 57 M HA -0.136 4.349 4.480 0.008 0.000 0.258 57 M C 1.475 177.793 176.300 0.030 0.000 1.067 57 M CA 1.338 56.656 55.300 0.030 0.000 1.068 57 M CB -0.198 32.448 32.600 0.077 0.000 1.409 57 M HN 0.723 nan 8.290 nan 0.000 0.504 58 E N -0.847 119.360 120.200 0.012 0.000 2.106 58 E HA -0.122 4.233 4.350 0.008 0.000 0.192 58 E C 1.662 178.265 176.600 0.006 0.000 0.984 58 E CA 1.371 57.779 56.400 0.013 0.000 0.806 58 E CB -0.042 29.662 29.700 0.006 0.000 0.750 58 E HN 0.458 nan 8.360 nan 0.000 0.458 59 S N 0.232 115.921 115.700 -0.017 0.000 2.607 59 S HA -0.011 4.464 4.470 0.008 0.000 0.224 59 S C 1.710 176.261 174.600 -0.083 0.000 0.969 59 S CA 0.189 58.367 58.200 -0.036 0.000 0.927 59 S CB 0.359 63.538 63.200 -0.036 0.000 0.772 59 S HN 0.040 nan 8.310 nan 0.000 0.533 60 V N -0.936 118.908 119.914 -0.116 0.000 2.806 60 V HA 0.304 4.429 4.120 0.008 0.000 0.239 60 V C -0.179 175.647 176.094 -0.446 0.000 1.113 60 V CA 0.711 62.823 62.300 -0.313 0.000 1.137 60 V CB -0.014 31.608 31.823 -0.335 0.000 0.865 60 V HN 0.374 nan 8.190 nan 0.000 0.482 61 F N 1.694 121.669 119.950 0.041 0.000 2.660 61 F HA 0.442 4.973 4.527 0.008 0.000 0.352 61 F C -1.667 174.148 175.800 0.025 0.000 1.257 61 F CA -2.732 55.332 58.000 0.107 0.000 1.200 61 F CB 1.036 40.098 39.000 0.105 0.000 1.473 61 F HN 0.042 nan 8.300 nan 0.000 0.561 62 P HA -0.255 nan 4.420 nan 0.000 0.220 62 P C 1.563 178.937 177.300 0.123 0.000 1.144 62 P CA 1.710 64.884 63.100 0.123 0.000 0.800 62 P CB -0.241 31.522 31.700 0.105 0.000 0.772 63 H N -0.168 118.975 119.070 0.121 0.000 2.518 63 H HA 0.002 4.564 4.556 0.009 0.000 0.289 63 H C 1.471 176.832 175.328 0.055 0.000 1.051 63 H CA 0.581 56.673 56.048 0.073 0.000 1.280 63 H CB -1.150 28.645 29.762 0.056 0.000 1.380 63 H HN 0.206 nan 8.280 nan 0.000 0.566 64 L N 1.750 122.711 121.223 -0.437 0.000 2.612 64 L HA 0.110 4.455 4.340 0.008 0.000 0.230 64 L C 2.658 179.465 176.870 -0.105 0.000 1.140 64 L CA 0.210 54.862 54.840 -0.313 0.000 0.896 64 L CB -0.141 41.712 42.059 -0.344 0.000 1.065 64 L HN 0.234 nan 8.230 nan 0.000 0.447 65 R N 1.178 121.649 120.500 -0.049 0.000 2.170 65 R HA -0.168 4.177 4.340 0.008 0.000 0.242 65 R C 1.989 178.285 176.300 -0.007 0.000 1.145 65 R CA 1.418 57.510 56.100 -0.013 0.000 0.984 65 R CB -0.506 29.799 30.300 0.008 0.000 0.869 65 R HN 0.245 nan 8.270 nan 0.000 0.455 66 A N 0.781 123.598 122.820 -0.005 0.000 2.121 66 A HA -0.057 4.268 4.320 0.008 0.000 0.218 66 A C 0.767 178.351 177.584 -0.001 0.000 1.154 66 A CA 0.674 52.712 52.037 0.002 0.000 0.679 66 A CB -0.105 18.901 19.000 0.010 0.000 0.795 66 A HN 0.513 nan 8.150 nan 0.000 0.458 67 Q N -0.690 119.103 119.800 -0.010 0.000 2.214 67 Q HA 0.464 4.809 4.340 0.008 0.000 0.251 67 Q C -1.196 174.802 176.000 -0.004 0.000 0.936 67 Q CA -0.626 55.173 55.803 -0.006 0.000 0.894 67 Q CB 1.048 29.778 28.738 -0.014 0.000 1.252 67 Q HN 0.014 nan 8.270 nan 0.000 0.448 68 K N 2.170 122.572 120.400 0.003 0.000 2.464 68 K HA 0.418 4.743 4.320 0.008 0.000 0.252 68 K C -0.987 175.618 176.600 0.008 0.000 1.000 68 K CA 0.020 56.310 56.287 0.005 0.000 0.951 68 K CB 0.613 33.117 32.500 0.007 0.000 1.183 68 K HN 0.386 nan 8.250 nan 0.000 0.445 69 L N 2.657 123.885 121.223 0.008 0.000 2.331 69 L HA 0.661 5.006 4.340 0.008 0.000 0.268 69 L C -1.698 175.180 176.870 0.013 0.000 1.015 69 L CA -2.312 52.536 54.840 0.013 0.000 0.807 69 L CB 0.611 42.679 42.059 0.015 0.000 1.293 69 L HN 0.369 nan 8.230 nan 0.000 0.451 70 P HA 0.171 nan 4.420 nan 0.000 0.274 70 P C -0.753 176.554 177.300 0.011 0.000 1.260 70 P CA -0.406 62.702 63.100 0.013 0.000 0.793 70 P CB 0.319 32.028 31.700 0.016 0.000 1.048 71 T N 0.426 114.983 114.554 0.006 0.000 2.913 71 T HA 0.324 4.679 4.350 0.008 0.000 0.287 71 T C 0.227 174.930 174.700 0.005 0.000 1.008 71 T CA -0.450 61.652 62.100 0.003 0.000 1.067 71 T CB 0.116 68.983 68.868 -0.003 0.000 0.996 71 T HN 0.153 nan 8.240 nan 0.000 0.513 72 L N 3.286 124.512 121.223 0.005 0.000 2.360 72 L HA 0.466 4.811 4.340 0.008 0.000 0.276 72 L C 0.398 177.267 176.870 -0.001 0.000 1.121 72 L CA -0.460 54.385 54.840 0.008 0.000 0.845 72 L CB 0.409 42.472 42.059 0.006 0.000 1.143 72 L HN 0.453 nan 8.230 nan 0.000 0.452 73 V N 0.185 120.099 119.914 -0.001 0.000 3.158 73 V HA 0.735 4.860 4.120 0.008 0.000 0.315 73 V C 0.124 176.215 176.094 -0.005 0.000 1.148 73 V CA -0.797 61.496 62.300 -0.012 0.000 1.042 73 V CB 1.874 33.680 31.823 -0.028 0.000 1.101 73 V HN 0.751 nan 8.190 nan 0.000 0.448 74 S N 0.236 115.929 115.700 -0.012 0.000 2.632 74 S HA 0.419 4.894 4.470 0.008 0.000 0.271 74 S C 0.935 175.535 174.600 -0.001 0.000 1.260 74 S CA -0.031 58.169 58.200 -0.000 0.000 1.010 74 S CB 1.343 64.541 63.200 -0.004 0.000 0.965 74 S HN 0.992 nan 8.310 nan 0.000 0.534 75 V N 2.364 122.300 119.914 0.036 0.000 2.392 75 V HA -0.208 3.917 4.120 0.008 0.000 0.249 75 V C 2.545 178.648 176.094 0.015 0.000 1.059 75 V CA 2.046 64.392 62.300 0.077 0.000 1.051 75 V CB -1.017 30.891 31.823 0.142 0.000 0.658 75 V HN 0.891 nan 8.190 nan 0.000 0.455 76 K N -0.091 120.314 120.400 0.008 0.000 2.097 76 K HA -0.112 4.213 4.320 0.008 0.000 0.206 76 K C 0.305 176.870 176.600 -0.058 0.000 1.049 76 K CA 1.078 57.358 56.287 -0.011 0.000 0.933 76 K CB -0.140 32.359 32.500 -0.001 0.000 0.717 76 K HN 0.466 nan 8.250 nan 0.000 0.442 77 D N 0.590 120.949 120.400 -0.069 0.000 2.518 77 D HA 0.322 4.967 4.640 0.008 0.000 0.230 77 D C -1.072 175.138 176.300 -0.150 0.000 1.138 77 D CA 0.129 54.074 54.000 -0.092 0.000 0.964 77 D CB 1.052 41.817 40.800 -0.059 0.000 1.011 77 D HN 0.119 nan 8.370 nan 0.000 0.517 78 A N 1.765 124.433 122.820 -0.254 0.000 2.521 78 A HA 0.180 4.505 4.320 0.008 0.000 0.298 78 A C -1.262 175.968 177.584 -0.589 0.000 1.044 78 A CA -0.865 50.936 52.037 -0.394 0.000 0.911 78 A CB 1.217 19.936 19.000 -0.467 0.000 1.376 78 A HN 0.118 nan 8.150 nan 0.000 0.392 79 D N 2.789 122.967 120.400 -0.372 0.000 2.365 79 D HA 0.334 4.978 4.640 0.008 0.000 0.237 79 D C 0.102 176.245 176.300 -0.262 0.000 1.190 79 D CA -0.214 53.613 54.000 -0.288 0.000 0.867 79 D CB 0.198 40.921 40.800 -0.128 0.000 1.050 79 D HN 0.346 nan 8.370 nan 0.000 0.491 80 F N 1.512 121.456 119.950 -0.011 0.000 2.722 80 F HA -0.100 4.432 4.527 0.008 0.000 0.298 80 F C 2.474 178.260 175.800 -0.023 0.000 1.175 80 F CA 0.261 58.250 58.000 -0.018 0.000 1.462 80 F CB -0.526 38.463 39.000 -0.019 0.000 1.111 80 F HN 0.306 nan 8.300 nan 0.000 0.592 81 S N -2.446 113.310 115.700 0.094 0.000 2.603 81 S HA -0.049 4.426 4.470 0.008 0.000 0.220 81 S C 1.738 176.358 174.600 0.033 0.000 0.967 81 S CA 0.605 58.838 58.200 0.055 0.000 0.920 81 S CB -0.734 62.483 63.200 0.029 0.000 0.773 81 S HN 0.257 nan 8.310 nan 0.000 0.529 82 T N 2.080 116.654 114.554 0.033 0.000 2.867 82 T HA 0.093 4.448 4.350 0.008 0.000 0.268 82 T C 0.989 175.703 174.700 0.024 0.000 1.057 82 T CA 1.210 63.320 62.100 0.017 0.000 1.136 82 T CB -0.330 68.540 68.868 0.003 0.000 0.874 82 T HN 0.626 nan 8.240 nan 0.000 0.466 83 V N -1.603 118.333 119.914 0.038 0.000 3.139 83 V HA 0.556 4.681 4.120 0.008 0.000 0.310 83 V C -0.028 176.052 176.094 -0.022 0.000 1.260 83 V CA -0.874 61.429 62.300 0.005 0.000 1.064 83 V CB 1.596 33.418 31.823 -0.002 0.000 1.160 83 V HN -0.143 nan 8.190 nan 0.000 0.470 84 D N 0.492 120.851 120.400 -0.068 0.000 2.323 84 D HA 0.449 5.094 4.640 0.008 0.000 0.218 84 D C 0.640 176.849 176.300 -0.152 0.000 0.973 84 D CA 1.563 55.507 54.000 -0.094 0.000 0.890 84 D CB 1.117 41.857 40.800 -0.099 0.000 1.011 84 D HN 0.906 nan 8.370 nan 0.000 0.499 85 A N 0.347 123.032 122.820 -0.224 0.000 2.527 85 A HA 0.616 4.941 4.320 0.008 0.000 0.293 85 A C -1.187 176.208 177.584 -0.314 0.000 1.117 85 A CA -0.498 51.352 52.037 -0.311 0.000 0.723 85 A CB 2.181 20.901 19.000 -0.466 0.000 1.313 85 A HN -0.083 nan 8.150 nan 0.000 0.411 86 V N 0.711 120.415 119.914 -0.351 0.000 2.588 86 V HA 0.536 4.661 4.120 0.008 0.000 0.304 86 V C -1.552 174.347 176.094 -0.326 0.000 1.042 86 V CA -0.281 61.856 62.300 -0.272 0.000 0.877 86 V CB 1.546 33.238 31.823 -0.218 0.000 0.996 86 V HN 0.698 nan 8.190 nan 0.000 0.425 87 F N 3.405 123.310 119.950 -0.074 0.000 2.388 87 F HA 0.472 5.004 4.527 0.009 0.000 0.358 87 F C 0.290 176.072 175.800 -0.030 0.000 1.122 87 F CA -0.554 57.415 58.000 -0.052 0.000 1.056 87 F CB 1.318 40.293 39.000 -0.041 0.000 1.155 87 F HN 0.484 nan 8.300 nan 0.000 0.461 88 C N 4.698 124.095 119.300 0.163 0.000 2.255 88 C HA 0.523 4.988 4.460 0.008 0.000 0.326 88 C C 0.449 175.502 174.990 0.105 0.000 1.258 88 C CA -0.468 58.610 59.018 0.100 0.000 1.676 88 C CB -1.204 26.567 27.740 0.052 0.000 2.314 88 C HN 0.956 nan 8.230 nan 0.000 0.509 89 C N 6.709 126.060 119.300 0.085 0.000 2.557 89 C HA 0.343 4.808 4.460 0.008 0.000 0.281 89 C C 0.416 175.427 174.990 0.035 0.000 1.490 89 C CA -0.557 58.498 59.018 0.061 0.000 1.771 89 C CB -2.419 25.350 27.740 0.048 0.000 2.887 89 C HN 0.816 nan 8.230 nan 0.000 0.527 90 L N 1.397 122.640 121.223 0.033 0.000 2.454 90 L HA 0.411 4.756 4.340 0.008 0.000 0.256 90 L C -2.105 174.736 176.870 -0.049 0.000 1.136 90 L CA -1.602 53.241 54.840 0.005 0.000 0.804 90 L CB 0.163 42.236 42.059 0.023 0.000 1.181 90 L HN -0.072 nan 8.230 nan 0.000 0.469 91 P HA 0.066 nan 4.420 nan 0.000 0.272 91 P C -1.070 176.164 177.300 -0.111 0.000 1.230 91 P CA -0.280 62.709 63.100 -0.185 0.000 0.788 91 P CB 0.312 31.955 31.700 -0.095 0.000 0.949 92 H N 1.067 120.174 119.070 0.063 0.000 2.886 92 H HA 0.259 4.820 4.556 0.008 0.000 0.329 92 H C 1.699 177.057 175.328 0.049 0.000 1.044 92 H CA 1.097 57.164 56.048 0.031 0.000 1.456 92 H CB -0.386 29.418 29.762 0.069 0.000 1.464 92 H HN 0.819 nan 8.280 nan 0.000 0.573 93 G N 2.572 111.452 108.800 0.133 0.000 2.176 93 G HA2 -0.282 3.683 3.960 0.008 0.000 0.232 93 G HA3 -0.282 3.683 3.960 0.008 0.000 0.232 93 G C 0.843 175.774 174.900 0.051 0.000 0.986 93 G CA 0.377 45.544 45.100 0.111 0.000 0.643 93 G HN 0.627 nan 8.290 nan 0.000 0.522 94 T N -0.301 114.271 114.554 0.031 0.000 3.016 94 T HA 0.230 4.585 4.350 0.008 0.000 0.271 94 T C 1.994 176.700 174.700 0.009 0.000 0.968 94 T CA 1.179 63.291 62.100 0.020 0.000 0.891 94 T CB 0.418 69.299 68.868 0.022 0.000 1.149 94 T HN 0.222 nan 8.240 nan 0.000 0.524 95 T N 1.810 116.360 114.554 -0.007 0.000 2.976 95 T HA 0.045 4.400 4.350 0.008 0.000 0.257 95 T C 2.005 176.691 174.700 -0.024 0.000 1.051 95 T CA 0.692 62.791 62.100 -0.002 0.000 1.141 95 T CB 0.050 68.931 68.868 0.022 0.000 0.881 95 T HN 0.282 nan 8.240 nan 0.000 0.461 96 Q N 1.089 120.803 119.800 -0.144 0.000 2.030 96 Q HA -0.194 4.150 4.340 0.008 0.000 0.204 96 Q C 2.415 178.398 176.000 -0.028 0.000 0.986 96 Q CA 1.887 57.572 55.803 -0.198 0.000 0.843 96 Q CB -0.128 28.342 28.738 -0.446 0.000 0.904 96 Q HN 0.732 nan 8.270 nan 0.000 0.420 97 E N 0.034 120.220 120.200 -0.024 0.000 2.268 97 E HA -0.154 4.201 4.350 0.008 0.000 0.195 97 E C 1.772 178.391 176.600 0.032 0.000 0.995 97 E CA 0.733 57.143 56.400 0.016 0.000 0.836 97 E CB -0.150 29.560 29.700 0.017 0.000 0.763 97 E HN 0.384 nan 8.360 nan 0.000 0.491 98 I N 0.967 121.554 120.570 0.027 0.000 2.235 98 I HA -0.191 3.984 4.170 0.008 0.000 0.241 98 I C 2.516 178.626 176.117 -0.011 0.000 1.085 98 I CA 0.869 62.184 61.300 0.025 0.000 1.378 98 I CB -0.106 37.909 38.000 0.025 0.000 1.076 98 I HN 0.150 nan 8.210 nan 0.000 0.415 99 I N 0.788 121.365 120.570 0.011 0.000 2.226 99 I HA -0.328 3.847 4.170 0.008 0.000 0.245 99 I C 2.567 178.685 176.117 0.003 0.000 1.100 99 I CA 1.386 62.683 61.300 -0.005 0.000 1.374 99 I CB -0.386 37.688 38.000 0.124 0.000 1.057 99 I HN 0.217 nan 8.210 nan 0.000 0.413 100 K N 0.857 121.299 120.400 0.071 0.000 2.209 100 K HA -0.176 4.149 4.320 0.008 0.000 0.204 100 K C 1.267 177.882 176.600 0.024 0.000 1.048 100 K CA 1.212 57.536 56.287 0.062 0.000 0.940 100 K CB 0.177 32.733 32.500 0.093 0.000 0.729 100 K HN 0.169 nan 8.250 nan 0.000 0.451 101 E N 0.572 120.784 120.200 0.021 0.000 2.437 101 E HA 0.049 4.404 4.350 0.008 0.000 0.189 101 E C -0.449 176.166 176.600 0.025 0.000 1.054 101 E CA -0.007 56.412 56.400 0.032 0.000 0.874 101 E CB 0.098 29.832 29.700 0.057 0.000 1.011 101 E HN 0.134 nan 8.360 nan 0.000 0.474 102 L N 1.231 122.428 121.223 -0.045 0.000 2.399 102 L HA 0.331 4.676 4.340 0.008 0.000 0.265 102 L C -2.065 174.777 176.870 -0.046 0.000 1.089 102 L CA -2.038 52.740 54.840 -0.103 0.000 0.802 102 L CB 0.257 42.142 42.059 -0.291 0.000 1.180 102 L HN -0.180 nan 8.230 nan 0.000 0.454 103 P HA 0.042 nan 4.420 nan 0.000 0.266 103 P C 0.390 177.667 177.300 -0.038 0.000 1.193 103 P CA 0.209 63.308 63.100 -0.001 0.000 0.770 103 P CB 0.382 32.098 31.700 0.028 0.000 0.836 104 T N 1.090 115.626 114.554 -0.030 0.000 2.904 104 T HA -0.078 4.277 4.350 0.008 0.000 0.267 104 T C 1.463 176.133 174.700 -0.050 0.000 1.059 104 T CA 1.408 63.482 62.100 -0.043 0.000 1.137 104 T CB -0.288 68.561 68.868 -0.031 0.000 0.879 104 T HN 0.481 nan 8.240 nan 0.000 0.467 105 A N 0.762 123.559 122.820 -0.039 0.000 2.291 105 A HA 0.406 4.731 4.320 0.008 0.000 0.220 105 A C 0.547 178.097 177.584 -0.057 0.000 1.262 105 A CA 0.020 52.032 52.037 -0.041 0.000 0.867 105 A CB -0.522 18.462 19.000 -0.025 0.000 0.888 105 A HN 0.443 nan 8.150 nan 0.000 0.487 106 L N 1.307 122.484 121.223 -0.076 0.000 2.262 106 L HA 0.251 4.596 4.340 0.008 0.000 0.288 106 L C -0.281 176.508 176.870 -0.136 0.000 1.035 106 L CA -0.778 53.999 54.840 -0.105 0.000 0.820 106 L CB 1.186 43.173 42.059 -0.120 0.000 1.204 106 L HN 0.084 nan 8.230 nan 0.000 0.424 107 K N 5.003 125.314 120.400 -0.149 0.000 2.368 107 K HA 0.447 4.772 4.320 0.008 0.000 0.282 107 K C -0.453 176.011 176.600 -0.226 0.000 1.035 107 K CA 0.069 56.254 56.287 -0.170 0.000 0.973 107 K CB 1.245 33.646 32.500 -0.166 0.000 0.957 107 K HN 0.464 nan 8.250 nan 0.000 0.474 108 I N 1.500 121.940 120.570 -0.217 0.000 2.608 108 I HA 0.279 4.454 4.170 0.008 0.000 0.295 108 I C -0.562 175.432 176.117 -0.204 0.000 1.049 108 I CA -1.151 60.010 61.300 -0.232 0.000 1.063 108 I CB 2.300 40.181 38.000 -0.199 0.000 1.248 108 I HN 0.027 nan 8.210 nan 0.000 0.424 109 V N 3.513 123.304 119.914 -0.204 0.000 2.439 109 V HA 0.185 4.310 4.120 0.008 0.000 0.277 109 V C -0.980 175.151 176.094 0.062 0.000 1.008 109 V CA -0.435 61.822 62.300 -0.071 0.000 0.846 109 V CB 1.485 33.271 31.823 -0.062 0.000 1.031 109 V HN 0.728 nan 8.190 nan 0.000 0.441 110 D N 3.830 124.265 120.400 0.058 0.000 2.280 110 D HA 0.321 4.966 4.640 0.008 0.000 0.243 110 D C 0.729 177.104 176.300 0.126 0.000 1.129 110 D CA -0.355 53.709 54.000 0.105 0.000 0.848 110 D CB 1.773 42.646 40.800 0.122 0.000 1.107 110 D HN 0.261 nan 8.370 nan 0.000 0.471 111 L N 2.631 123.934 121.223 0.133 0.000 2.622 111 L HA 0.081 4.426 4.340 0.008 0.000 0.233 111 L C 1.266 178.231 176.870 0.159 0.000 1.156 111 L CA 0.521 55.431 54.840 0.116 0.000 0.866 111 L CB -0.780 41.330 42.059 0.084 0.000 0.980 111 L HN 0.348 nan 8.230 nan 0.000 0.448 112 S N -0.669 115.141 115.700 0.183 0.000 2.645 112 S HA 0.505 4.980 4.470 0.008 0.000 0.266 112 S C 1.184 175.911 174.600 0.211 0.000 1.258 112 S CA -0.155 58.224 58.200 0.299 0.000 0.990 112 S CB 1.306 64.660 63.200 0.257 0.000 0.967 112 S HN 0.202 nan 8.310 nan 0.000 0.556 113 A N 1.544 124.418 122.820 0.090 0.000 2.327 113 A HA 0.218 4.543 4.320 0.008 0.000 0.228 113 A C 0.678 178.137 177.584 -0.208 0.000 1.275 113 A CA -0.067 51.880 52.037 -0.150 0.000 0.875 113 A CB -0.341 18.404 19.000 -0.425 0.000 0.925 113 A HN 0.797 nan 8.150 nan 0.000 0.493 114 D N -0.918 119.382 120.400 -0.167 0.000 2.344 114 D HA 0.154 4.799 4.640 0.008 0.000 0.242 114 D C -0.472 175.398 176.300 -0.717 0.000 1.159 114 D CA 0.575 54.294 54.000 -0.468 0.000 0.859 114 D CB -0.022 40.470 40.800 -0.514 0.000 0.925 114 D HN 0.483 nan 8.370 nan 0.000 0.510 115 F N -1.254 118.655 119.950 -0.068 0.000 3.206 115 F HA 0.145 4.677 4.527 0.008 0.000 0.360 115 F C 1.644 177.489 175.800 0.075 0.000 1.233 115 F CA -0.457 57.551 58.000 0.012 0.000 0.936 115 F CB 0.283 39.289 39.000 0.011 0.000 1.571 115 F HN -0.202 nan 8.300 nan 0.000 0.499 116 R N 0.227 120.867 120.500 0.233 0.000 2.115 116 R HA 0.152 4.497 4.340 0.008 0.000 0.226 116 R C 0.262 176.631 176.300 0.116 0.000 1.100 116 R CA 0.788 57.045 56.100 0.262 0.000 0.980 116 R CB 0.087 30.559 30.300 0.288 0.000 0.875 116 R HN 0.129 nan 8.270 nan 0.000 0.445 117 L N 1.299 122.596 121.223 0.123 0.000 2.276 117 L HA 0.271 4.616 4.340 0.008 0.000 0.286 117 L C 1.191 178.131 176.870 0.116 0.000 1.061 117 L CA -0.306 54.595 54.840 0.101 0.000 0.807 117 L CB 1.498 43.665 42.059 0.180 0.000 1.177 117 L HN 0.025 nan 8.230 nan 0.000 0.429 118 R N 0.830 121.367 120.500 0.061 0.000 2.119 118 R HA -0.017 4.328 4.340 0.008 0.000 0.222 118 R C 0.788 177.115 176.300 0.046 0.000 1.088 118 R CA 0.307 56.435 56.100 0.048 0.000 0.984 118 R CB -0.028 30.282 30.300 0.017 0.000 0.884 118 R HN 0.518 nan 8.270 nan 0.000 0.447 119 N N 2.004 120.749 118.700 0.074 0.000 2.402 119 N HA -0.033 4.712 4.740 0.008 0.000 0.259 119 N C 0.992 176.589 175.510 0.146 0.000 1.167 119 N CA 0.047 53.151 53.050 0.090 0.000 0.949 119 N CB 0.575 39.121 38.487 0.098 0.000 1.212 119 N HN -0.003 nan 8.380 nan 0.000 0.493 120 I N 3.034 123.659 120.570 0.092 0.000 2.151 120 I HA -0.296 3.879 4.170 0.008 0.000 0.243 120 I C 2.156 178.407 176.117 0.224 0.000 1.080 120 I CA 1.224 62.598 61.300 0.123 0.000 1.339 120 I CB -1.621 36.385 38.000 0.010 0.000 1.039 120 I HN 0.565 nan 8.210 nan 0.000 0.409 121 A N -0.103 122.813 122.820 0.160 0.000 1.930 121 A HA -0.223 4.102 4.320 0.008 0.000 0.217 121 A C 2.365 180.066 177.584 0.195 0.000 1.175 121 A CA 1.627 53.755 52.037 0.152 0.000 0.627 121 A CB -0.626 18.434 19.000 0.099 0.000 0.815 121 A HN 0.485 nan 8.150 nan 0.000 0.443 122 E N -1.530 118.809 120.200 0.233 0.000 2.077 122 E HA -0.233 4.122 4.350 0.008 0.000 0.193 122 E C 1.774 178.624 176.600 0.416 0.000 0.989 122 E CA 1.425 58.019 56.400 0.324 0.000 0.800 122 E CB -0.307 29.560 29.700 0.278 0.000 0.746 122 E HN 0.736 nan 8.360 nan 0.000 0.452 123 Y N 1.361 121.834 120.300 0.287 0.000 2.181 123 Y HA -0.222 4.333 4.550 0.008 0.000 0.288 123 Y C 2.112 178.208 175.900 0.327 0.000 1.146 123 Y CA 2.173 60.477 58.100 0.340 0.000 1.164 123 Y CB -0.129 38.486 38.460 0.259 0.000 0.982 123 Y HN 0.063 nan 8.280 nan 0.000 0.515 124 E N 0.147 120.483 120.200 0.227 0.000 2.072 124 E HA -0.263 4.092 4.350 0.008 0.000 0.191 124 E C 2.086 178.673 176.600 -0.022 0.000 0.985 124 E CA 1.409 57.856 56.400 0.079 0.000 0.801 124 E CB -0.166 29.625 29.700 0.152 0.000 0.750 124 E HN 0.827 nan 8.360 nan 0.000 0.452 125 E N -0.915 119.282 120.200 -0.006 0.000 2.106 125 E HA -0.187 4.168 4.350 0.008 0.000 0.192 125 E C 1.634 178.046 176.600 -0.313 0.000 0.984 125 E CA 1.077 57.378 56.400 -0.165 0.000 0.806 125 E CB -0.460 29.117 29.700 -0.206 0.000 0.750 125 E HN 0.371 nan 8.360 nan 0.000 0.458 126 W N -0.690 120.513 121.300 -0.162 0.000 2.640 126 W HA 0.163 4.827 4.660 0.008 0.000 0.268 126 W C 0.898 177.059 176.519 -0.597 0.000 1.263 126 W CA 0.040 57.192 57.345 -0.322 0.000 1.344 126 W CB 0.205 29.487 29.460 -0.297 0.000 1.093 126 W HN 0.057 nan 8.180 nan 0.000 0.603 127 Y N 0.080 120.269 120.300 -0.185 0.000 2.555 127 Y HA 0.347 4.902 4.550 0.008 0.000 0.259 127 Y C 1.724 177.477 175.900 -0.245 0.000 1.179 127 Y CA 0.073 57.982 58.100 -0.319 0.000 1.230 127 Y CB 0.320 38.305 38.460 -0.791 0.000 1.146 127 Y HN -0.024 nan 8.280 nan 0.000 0.526 128 G N 1.602 110.336 108.800 -0.111 0.000 2.283 128 G HA2 -0.263 3.702 3.960 0.008 0.000 0.280 128 G HA3 -0.263 3.702 3.960 0.008 0.000 0.280 128 G C -0.137 174.757 174.900 -0.011 0.000 1.029 128 G CA 0.787 45.851 45.100 -0.060 0.000 0.840 128 G HN 0.513 nan 8.290 nan 0.000 0.505 129 Q N -2.815 116.988 119.800 0.006 0.000 2.736 129 Q HA 0.499 4.844 4.340 0.008 0.000 0.273 129 Q C -3.400 172.708 176.000 0.180 0.000 0.948 129 Q CA -1.892 53.960 55.803 0.081 0.000 0.854 129 Q CB 0.531 29.326 28.738 0.096 0.000 1.569 129 Q HN 0.085 nan 8.270 nan 0.000 0.405 130 P HA -0.085 nan 4.420 nan 0.000 0.266 130 P C -0.957 176.508 177.300 0.275 0.000 1.193 130 P CA 0.174 63.399 63.100 0.209 0.000 0.770 130 P CB 0.302 32.079 31.700 0.129 0.000 0.836 131 H N 3.267 122.432 119.070 0.157 0.000 2.767 131 H HA 0.102 4.663 4.556 0.008 0.000 0.316 131 H C 0.910 176.192 175.328 -0.078 0.000 1.059 131 H CA 0.601 56.605 56.048 -0.075 0.000 1.461 131 H CB 0.715 30.395 29.762 -0.136 0.000 1.475 131 H HN 0.355 nan 8.280 nan 0.000 0.531 132 K N 3.235 123.623 120.400 -0.021 0.000 2.098 132 K HA 0.096 4.421 4.320 0.008 0.000 0.203 132 K C 0.970 177.650 176.600 0.134 0.000 1.051 132 K CA 0.988 57.303 56.287 0.047 0.000 0.957 132 K CB 0.484 32.965 32.500 -0.032 0.000 0.738 132 K HN 0.480 nan 8.250 nan 0.000 0.447 133 A N 1.562 124.505 122.820 0.205 0.000 3.258 133 A HA 0.190 4.515 4.320 0.008 0.000 0.275 133 A C 1.313 179.042 177.584 0.242 0.000 1.452 133 A CA -0.270 51.921 52.037 0.257 0.000 1.120 133 A CB -0.391 18.843 19.000 0.390 0.000 1.107 133 A HN -0.011 nan 8.150 nan 0.000 0.651 134 V N 0.080 120.036 119.914 0.070 0.000 2.317 134 V HA -0.264 3.861 4.120 0.008 0.000 0.251 134 V C 2.571 178.609 176.094 -0.094 0.000 1.065 134 V CA 2.406 64.580 62.300 -0.210 0.000 1.049 134 V CB -0.425 31.329 31.823 -0.115 0.000 0.651 134 V HN 0.670 nan 8.190 nan 0.000 0.450 135 E N -0.445 119.755 120.200 0.000 0.000 2.028 135 E HA -0.179 4.176 4.350 0.008 0.000 0.191 135 E C 2.146 178.760 176.600 0.023 0.000 0.988 135 E CA 1.105 57.509 56.400 0.006 0.000 0.799 135 E CB -0.550 29.159 29.700 0.014 0.000 0.755 135 E HN 0.445 nan 8.360 nan 0.000 0.447 136 L N 1.848 123.114 121.223 0.070 0.000 2.081 136 L HA -0.252 4.093 4.340 0.008 0.000 0.212 136 L C 2.452 179.332 176.870 0.017 0.000 1.080 136 L CA 1.835 56.692 54.840 0.028 0.000 0.754 136 L CB -0.818 41.270 42.059 0.047 0.000 0.893 136 L HN 0.068 nan 8.230 nan 0.000 0.433 137 Q N 0.938 120.869 119.800 0.218 0.000 2.082 137 Q HA -0.291 4.054 4.340 0.008 0.000 0.211 137 Q C 1.971 178.013 176.000 0.070 0.000 1.002 137 Q CA 2.813 58.771 55.803 0.259 0.000 0.868 137 Q CB -0.429 28.360 28.738 0.084 0.000 0.931 137 Q HN 0.712 nan 8.270 nan 0.000 0.414 138 K N 0.064 120.471 120.400 0.011 0.000 2.519 138 K HA -0.174 4.150 4.320 0.008 0.000 0.196 138 K C 1.130 177.718 176.600 -0.020 0.000 1.041 138 K CA 1.537 57.820 56.287 -0.006 0.000 0.954 138 K CB -0.191 32.299 32.500 -0.016 0.000 0.774 138 K HN 0.637 nan 8.250 nan 0.000 0.480 139 E N 0.569 120.742 120.200 -0.046 0.000 2.498 139 E HA 0.090 4.445 4.350 0.008 0.000 0.203 139 E C -0.272 176.276 176.600 -0.087 0.000 1.013 139 E CA -0.405 55.957 56.400 -0.064 0.000 0.927 139 E CB 0.492 30.145 29.700 -0.078 0.000 1.012 139 E HN -0.047 nan 8.360 nan 0.000 0.482 140 V N 1.973 121.830 119.914 -0.095 0.000 2.614 140 V HA 0.130 4.255 4.120 0.008 0.000 0.291 140 V C 0.068 176.158 176.094 -0.007 0.000 1.049 140 V CA -0.527 61.711 62.300 -0.104 0.000 1.038 140 V CB 1.523 33.277 31.823 -0.116 0.000 0.980 140 V HN 0.105 nan 8.190 nan 0.000 0.481 141 V N 4.827 124.742 119.914 0.001 0.000 2.459 141 V HA 0.272 4.397 4.120 0.008 0.000 0.295 141 V C -0.504 175.657 176.094 0.112 0.000 1.029 141 V CA -0.881 61.452 62.300 0.054 0.000 0.874 141 V CB 1.482 33.320 31.823 0.025 0.000 0.985 141 V HN 0.718 nan 8.190 nan 0.000 0.438 142 Y N 3.254 123.560 120.300 0.011 0.000 2.569 142 Y HA 0.322 4.877 4.550 0.008 0.000 0.332 142 Y C 1.345 177.255 175.900 0.016 0.000 1.120 142 Y CA -0.218 57.893 58.100 0.018 0.000 1.416 142 Y CB 0.962 39.430 38.460 0.014 0.000 1.210 142 Y HN 0.736 nan 8.280 nan 0.000 0.528 143 G N 6.810 115.424 108.800 -0.310 0.000 3.352 143 G HA2 0.047 4.012 3.960 0.008 0.000 0.236 143 G HA3 0.047 4.012 3.960 0.008 0.000 0.236 143 G C -0.199 174.533 174.900 -0.281 0.000 1.324 143 G CA -0.368 44.588 45.100 -0.241 0.000 1.404 143 G HN 0.539 nan 8.290 nan 0.000 0.542 144 L N 1.769 122.831 121.223 -0.269 0.000 2.375 144 L HA 0.285 4.630 4.340 0.008 0.000 0.276 144 L C 1.691 178.559 176.870 -0.003 0.000 1.162 144 L CA 0.010 54.776 54.840 -0.123 0.000 0.991 144 L CB -0.406 41.669 42.059 0.027 0.000 1.315 144 L HN 0.178 nan 8.230 nan 0.000 0.431 145 T N 1.292 115.840 114.554 -0.010 0.000 2.592 145 T HA -0.260 4.095 4.350 0.008 0.000 0.267 145 T C 1.357 176.108 174.700 0.086 0.000 1.060 145 T CA 2.137 64.261 62.100 0.040 0.000 1.167 145 T CB -0.115 68.780 68.868 0.045 0.000 0.863 145 T HN 0.538 nan 8.240 nan 0.000 0.431 146 E N 0.286 120.555 120.200 0.114 0.000 2.333 146 E HA -0.017 4.338 4.350 0.008 0.000 0.198 146 E C 1.959 178.665 176.600 0.175 0.000 1.007 146 E CA 0.555 57.062 56.400 0.178 0.000 0.845 146 E CB -0.200 29.652 29.700 0.253 0.000 0.766 146 E HN 0.487 nan 8.360 nan 0.000 0.507 147 I N -1.128 119.528 120.570 0.142 0.000 3.039 147 I HA 0.003 4.178 4.170 0.008 0.000 0.270 147 I C 0.986 177.158 176.117 0.091 0.000 1.150 147 I CA 0.588 61.961 61.300 0.122 0.000 1.448 147 I CB -0.245 37.837 38.000 0.136 0.000 1.197 147 I HN 0.064 nan 8.210 nan 0.000 0.450 148 L N 0.313 121.590 121.223 0.089 0.000 2.818 148 L HA 0.299 4.644 4.340 0.008 0.000 0.243 148 L C 1.960 178.864 176.870 0.057 0.000 1.185 148 L CA 0.148 55.033 54.840 0.075 0.000 0.988 148 L CB -0.453 41.663 42.059 0.095 0.000 1.292 148 L HN 0.038 nan 8.230 nan 0.000 0.519 149 R N 0.845 121.381 120.500 0.060 0.000 2.159 149 R HA -0.258 4.086 4.340 0.008 0.000 0.252 149 R C 1.925 178.250 176.300 0.042 0.000 1.144 149 R CA 2.042 58.175 56.100 0.055 0.000 0.961 149 R CB 0.078 30.416 30.300 0.064 0.000 0.877 149 R HN 0.285 nan 8.270 nan 0.000 0.444 150 E N 0.403 120.626 120.200 0.037 0.000 2.085 150 E HA -0.189 4.166 4.350 0.008 0.000 0.194 150 E C 1.662 178.275 176.600 0.022 0.000 0.994 150 E CA 1.485 57.901 56.400 0.027 0.000 0.801 150 E CB -0.291 29.422 29.700 0.022 0.000 0.743 150 E HN 0.539 nan 8.360 nan 0.000 0.453 151 D N 0.172 120.587 120.400 0.025 0.000 2.162 151 D HA -0.006 4.639 4.640 0.008 0.000 0.203 151 D C 2.209 178.518 176.300 0.015 0.000 0.967 151 D CA 0.292 54.304 54.000 0.019 0.000 0.840 151 D CB -0.089 40.727 40.800 0.026 0.000 0.972 151 D HN 0.199 nan 8.370 nan 0.000 0.482 152 I N 1.318 121.901 120.570 0.022 0.000 2.208 152 I HA -0.274 3.901 4.170 0.008 0.000 0.245 152 I C 2.307 178.431 176.117 0.012 0.000 1.097 152 I CA 1.132 62.441 61.300 0.015 0.000 1.363 152 I CB -0.170 37.843 38.000 0.022 0.000 1.051 152 I HN -0.084 nan 8.210 nan 0.000 0.413 153 K N 1.312 121.724 120.400 0.021 0.000 2.044 153 K HA -0.214 4.111 4.320 0.008 0.000 0.210 153 K C 1.544 178.148 176.600 0.007 0.000 1.049 153 K CA 1.767 58.067 56.287 0.021 0.000 0.927 153 K CB -0.186 32.328 32.500 0.023 0.000 0.713 153 K HN 0.463 nan 8.250 nan 0.000 0.443 154 K N -0.198 120.202 120.400 -0.001 0.000 2.437 154 K HA 0.346 4.671 4.320 0.008 0.000 0.205 154 K C -0.146 176.441 176.600 -0.023 0.000 1.026 154 K CA -0.280 56.001 56.287 -0.011 0.000 1.153 154 K CB 0.975 33.470 32.500 -0.009 0.000 0.863 154 K HN -0.069 nan 8.250 nan 0.000 0.502 155 A N 1.652 124.456 122.820 -0.027 0.000 2.316 155 A HA 0.292 4.617 4.320 0.008 0.000 0.284 155 A C 0.794 178.338 177.584 -0.066 0.000 1.115 155 A CA -0.708 51.302 52.037 -0.045 0.000 0.812 155 A CB 1.016 19.991 19.000 -0.042 0.000 1.064 155 A HN 0.438 nan 8.150 nan 0.000 0.489 156 R N 0.582 121.030 120.500 -0.088 0.000 2.087 156 R HA 0.222 4.567 4.340 0.008 0.000 0.216 156 R C -0.316 175.898 176.300 -0.143 0.000 1.114 156 R CA 0.438 56.473 56.100 -0.107 0.000 1.002 156 R CB -0.040 30.196 30.300 -0.106 0.000 0.903 156 R HN 0.560 nan 8.270 nan 0.000 0.445 157 L N 1.449 122.569 121.223 -0.170 0.000 2.341 157 L HA 0.486 4.831 4.340 0.008 0.000 0.278 157 L C -1.495 175.268 176.870 -0.178 0.000 1.005 157 L CA -0.681 54.026 54.840 -0.222 0.000 0.818 157 L CB 2.178 44.015 42.059 -0.369 0.000 1.259 157 L HN -0.203 nan 8.230 nan 0.000 0.418 158 V N 4.175 124.011 119.914 -0.130 0.000 2.656 158 V HA 0.754 4.879 4.120 0.008 0.000 0.307 158 V C -0.059 176.024 176.094 -0.019 0.000 1.051 158 V CA -0.511 61.750 62.300 -0.065 0.000 0.893 158 V CB 1.805 33.598 31.823 -0.049 0.000 0.999 158 V HN 0.916 nan 8.190 nan 0.000 0.426 159 A N 3.642 126.484 122.820 0.038 0.000 2.582 159 A HA 0.454 4.779 4.320 0.008 0.000 0.336 159 A C 0.209 177.799 177.584 0.011 0.000 1.445 159 A CA -0.343 51.759 52.037 0.108 0.000 0.997 159 A CB -0.608 18.536 19.000 0.240 0.000 1.148 159 A HN 0.833 nan 8.150 nan 0.000 0.514 160 N N 3.333 122.028 118.700 -0.008 0.000 2.292 160 N HA 0.091 4.836 4.740 0.008 0.000 0.258 160 N C -2.115 173.317 175.510 -0.130 0.000 1.261 160 N CA -0.581 52.420 53.050 -0.082 0.000 0.845 160 N CB 0.607 39.091 38.487 -0.006 0.000 1.064 160 N HN 0.382 nan 8.380 nan 0.000 0.471 161 P HA 0.115 nan 4.420 nan 0.000 0.271 161 P C 0.012 177.261 177.300 -0.085 0.000 1.244 161 P CA -0.377 62.561 63.100 -0.269 0.000 0.793 161 P CB 0.329 31.722 31.700 -0.511 0.000 0.984 162 G N -0.808 107.948 108.800 -0.074 0.000 2.507 162 G HA2 0.262 4.226 3.960 0.008 0.000 0.271 162 G HA3 0.262 4.226 3.960 0.008 0.000 0.271 162 G C 1.398 176.242 174.900 -0.093 0.000 1.189 162 G CA -0.469 44.567 45.100 -0.107 0.000 0.859 162 G HN 0.703 nan 8.290 nan 0.000 0.542 163 C N 0.309 119.616 119.300 0.013 0.000 2.386 163 C HA -0.168 4.297 4.460 0.008 0.000 0.279 163 C C 2.164 177.161 174.990 0.012 0.000 1.208 163 C CA 1.128 60.131 59.018 -0.026 0.000 1.747 163 C CB -1.627 26.065 27.740 -0.081 0.000 2.046 163 C HN 0.652 nan 8.230 nan 0.000 0.453 164 Y N 2.709 123.104 120.300 0.159 0.000 2.081 164 Y HA -0.046 4.509 4.550 0.007 0.000 0.280 164 Y C 0.211 176.123 175.900 0.020 0.000 1.163 164 Y CA 2.437 60.658 58.100 0.201 0.000 1.135 164 Y CB -2.298 36.502 38.460 0.567 0.000 0.970 164 Y HN 0.274 nan 8.280 nan 0.000 0.498 165 P HA -0.128 nan 4.420 nan 0.000 0.221 165 P C 1.384 178.694 177.300 0.016 0.000 1.145 165 P CA 2.115 65.168 63.100 -0.079 0.000 0.795 165 P CB -0.134 31.471 31.700 -0.159 0.000 0.775 166 T N -1.252 113.314 114.554 0.019 0.000 2.812 166 T HA -0.121 4.233 4.350 0.008 0.000 0.264 166 T C 1.831 176.551 174.700 0.034 0.000 1.042 166 T CA 2.108 64.216 62.100 0.014 0.000 1.140 166 T CB -1.213 67.638 68.868 -0.028 0.000 0.870 166 T HN 0.314 nan 8.240 nan 0.000 0.445 167 T N 0.308 114.899 114.554 0.063 0.000 3.035 167 T HA 0.110 4.465 4.350 0.008 0.000 0.268 167 T C 1.893 176.643 174.700 0.085 0.000 1.109 167 T CA 0.560 62.705 62.100 0.076 0.000 1.119 167 T CB -0.560 68.379 68.868 0.118 0.000 0.900 167 T HN 0.354 nan 8.240 nan 0.000 0.503 168 I N 0.689 121.309 120.570 0.083 0.000 2.368 168 I HA -0.020 4.155 4.170 0.008 0.000 0.238 168 I C 3.027 179.179 176.117 0.058 0.000 1.076 168 I CA 0.724 62.064 61.300 0.066 0.000 1.397 168 I CB -0.358 37.657 38.000 0.025 0.000 1.141 168 I HN 0.148 nan 8.210 nan 0.000 0.430 169 Q N 0.892 120.725 119.800 0.055 0.000 2.050 169 Q HA -0.170 4.175 4.340 0.008 0.000 0.202 169 Q C 2.392 178.456 176.000 0.107 0.000 0.980 169 Q CA 1.469 57.316 55.803 0.074 0.000 0.840 169 Q CB -0.255 28.539 28.738 0.093 0.000 0.898 169 Q HN 0.463 nan 8.270 nan 0.000 0.424 170 L N 0.913 122.197 121.223 0.101 0.000 1.997 170 L HA -0.207 4.138 4.340 0.008 0.000 0.216 170 L C -0.466 176.523 176.870 0.200 0.000 1.074 170 L CA 1.600 56.518 54.840 0.130 0.000 0.763 170 L CB -1.666 40.383 42.059 -0.016 0.000 0.890 170 L HN 0.273 nan 8.230 nan 0.000 0.434 171 P HA -0.138 nan 4.420 nan 0.000 0.217 171 P C 1.875 179.254 177.300 0.132 0.000 1.154 171 P CA 1.505 64.694 63.100 0.149 0.000 0.841 171 P CB 0.103 31.860 31.700 0.095 0.000 0.788 172 L N -0.878 120.405 121.223 0.100 0.000 2.179 172 L HA -0.057 4.288 4.340 0.008 0.000 0.208 172 L C 2.775 179.687 176.870 0.070 0.000 1.096 172 L CA 0.732 55.619 54.840 0.078 0.000 0.779 172 L CB -1.042 41.054 42.059 0.063 0.000 0.922 172 L HN -0.195 nan 8.230 nan 0.000 0.443 173 V N 0.882 120.845 119.914 0.081 0.000 2.231 173 V HA -0.212 3.913 4.120 0.008 0.000 0.248 173 V C -0.054 176.063 176.094 0.038 0.000 1.054 173 V CA 2.350 64.686 62.300 0.061 0.000 1.015 173 V CB -1.593 30.277 31.823 0.079 0.000 0.638 173 V HN 0.332 nan 8.190 nan 0.000 0.444 174 P HA -0.150 nan 4.420 nan 0.000 0.216 174 P C 1.872 179.166 177.300 -0.011 0.000 1.150 174 P CA 1.493 64.578 63.100 -0.025 0.000 0.843 174 P CB -0.082 31.565 31.700 -0.089 0.000 0.787 175 L N -1.713 119.520 121.223 0.017 0.000 2.027 175 L HA -0.149 4.196 4.340 0.008 0.000 0.206 175 L C 2.491 179.374 176.870 0.021 0.000 1.074 175 L CA 1.334 56.186 54.840 0.020 0.000 0.745 175 L CB -1.036 41.046 42.059 0.038 0.000 0.898 175 L HN -0.037 nan 8.230 nan 0.000 0.433 176 L N -0.061 121.179 121.223 0.027 0.000 2.083 176 L HA -0.218 4.127 4.340 0.008 0.000 0.209 176 L C 2.693 179.567 176.870 0.007 0.000 1.083 176 L CA 1.256 56.111 54.840 0.025 0.000 0.752 176 L CB -0.418 41.657 42.059 0.026 0.000 0.899 176 L HN 0.248 nan 8.230 nan 0.000 0.433 177 K N 0.355 120.755 120.400 -0.000 0.000 2.147 177 K HA -0.135 4.190 4.320 0.008 0.000 0.205 177 K C 1.774 178.366 176.600 -0.012 0.000 1.049 177 K CA 1.249 57.529 56.287 -0.011 0.000 0.936 177 K CB 0.009 32.499 32.500 -0.016 0.000 0.722 177 K HN 0.287 nan 8.250 nan 0.000 0.446 178 A N 0.707 123.521 122.820 -0.010 0.000 2.275 178 A HA 0.068 4.393 4.320 0.008 0.000 0.212 178 A C -0.090 177.495 177.584 0.001 0.000 1.201 178 A CA 0.083 52.114 52.037 -0.010 0.000 0.843 178 A CB -0.072 18.919 19.000 -0.015 0.000 0.873 178 A HN 0.531 nan 8.150 nan 0.000 0.492 179 N N -0.882 117.822 118.700 0.008 0.000 2.754 179 N HA -0.154 4.591 4.740 0.008 0.000 0.248 179 N C 0.422 175.946 175.510 0.024 0.000 1.093 179 N CA 1.030 54.091 53.050 0.018 0.000 0.699 179 N CB -1.596 36.899 38.487 0.013 0.000 1.016 179 N HN 0.570 nan 8.380 nan 0.000 0.552 180 L N -0.392 120.846 121.223 0.025 0.000 2.529 180 L HA 0.276 4.621 4.340 0.008 0.000 0.223 180 L C 1.206 178.099 176.870 0.038 0.000 1.113 180 L CA 0.551 55.408 54.840 0.027 0.000 0.861 180 L CB -0.001 42.071 42.059 0.022 0.000 1.012 180 L HN 0.293 nan 8.230 nan 0.000 0.461 181 I N -4.270 116.328 120.570 0.047 0.000 2.894 181 I HA 0.415 4.590 4.170 0.008 0.000 0.302 181 I C -0.711 175.451 176.117 0.075 0.000 1.188 181 I CA -1.070 60.265 61.300 0.058 0.000 1.014 181 I CB 1.959 39.996 38.000 0.061 0.000 1.242 181 I HN -0.189 nan 8.210 nan 0.000 0.430 182 K N 2.389 122.832 120.400 0.072 0.000 2.168 182 K HA 0.227 4.551 4.320 0.008 0.000 0.258 182 K C 0.569 177.236 176.600 0.111 0.000 1.010 182 K CA -0.442 55.897 56.287 0.087 0.000 0.929 182 K CB 0.436 32.952 32.500 0.026 0.000 0.998 182 K HN 0.782 nan 8.250 nan 0.000 0.479 183 H N 0.306 119.390 119.070 0.023 0.000 2.553 183 H HA 0.062 4.623 4.556 0.008 0.000 0.265 183 H C -0.286 175.057 175.328 0.025 0.000 0.964 183 H CA -0.102 55.959 56.048 0.022 0.000 1.156 183 H CB 0.386 30.156 29.762 0.015 0.000 1.411 183 H HN 0.500 nan 8.280 nan 0.000 0.558 184 E N 1.419 121.423 120.200 -0.328 0.000 2.248 184 E HA 0.155 4.510 4.350 0.008 0.000 0.272 184 E C -0.403 176.150 176.600 -0.077 0.000 1.008 184 E CA -1.003 55.259 56.400 -0.230 0.000 0.856 184 E CB 1.068 30.594 29.700 -0.290 0.000 1.120 184 E HN 0.323 nan 8.360 nan 0.000 0.397 185 N N -0.078 118.599 118.700 -0.037 0.000 2.741 185 N HA -0.177 4.567 4.740 0.008 0.000 0.250 185 N C -0.667 174.866 175.510 0.039 0.000 1.115 185 N CA 0.225 53.276 53.050 0.002 0.000 0.724 185 N CB -1.272 37.213 38.487 -0.004 0.000 1.090 185 N HN 0.510 nan 8.380 nan 0.000 0.558 186 I N 1.718 122.317 120.570 0.048 0.000 2.379 186 I HA 0.180 4.355 4.170 0.008 0.000 0.290 186 I C 0.404 176.583 176.117 0.104 0.000 1.063 186 I CA 0.102 61.451 61.300 0.082 0.000 1.351 186 I CB 0.452 38.496 38.000 0.073 0.000 1.410 186 I HN 0.097 nan 8.210 nan 0.000 0.505 187 I N 7.929 128.590 120.570 0.151 0.000 2.378 187 I HA 0.391 4.566 4.170 0.008 0.000 0.291 187 I C -0.345 175.916 176.117 0.241 0.000 0.992 187 I CA -0.508 60.898 61.300 0.176 0.000 1.154 187 I CB 1.588 39.678 38.000 0.150 0.000 1.315 187 I HN 0.395 nan 8.210 nan 0.000 0.448 188 I N 5.468 126.165 120.570 0.212 0.000 2.355 188 I HA 0.265 4.440 4.170 0.008 0.000 0.288 188 I C -0.402 175.799 176.117 0.141 0.000 0.999 188 I CA -0.338 61.092 61.300 0.217 0.000 1.163 188 I CB 1.350 39.544 38.000 0.324 0.000 1.316 188 I HN 0.494 nan 8.210 nan 0.000 0.454 189 D N 6.778 127.259 120.400 0.134 0.000 2.460 189 D HA 0.548 5.193 4.640 0.008 0.000 0.232 189 D C -0.766 175.552 176.300 0.029 0.000 1.079 189 D CA -0.092 53.958 54.000 0.082 0.000 0.864 189 D CB 1.648 42.556 40.800 0.181 0.000 1.048 189 D HN 0.619 nan 8.370 nan 0.000 0.523 190 A N 3.354 126.126 122.820 -0.081 0.000 2.299 190 A HA 0.790 5.115 4.320 0.008 0.000 0.332 190 A C -0.695 176.975 177.584 0.143 0.000 1.131 190 A CA -0.652 51.394 52.037 0.015 0.000 0.844 190 A CB 1.179 20.120 19.000 -0.097 0.000 1.251 190 A HN 0.440 nan 8.150 nan 0.000 0.486 191 K N -0.023 120.574 120.400 0.328 0.000 2.469 191 K HA 0.742 5.067 4.320 0.008 0.000 0.254 191 K C -0.893 175.899 176.600 0.319 0.000 0.939 191 K CA -0.409 56.066 56.287 0.312 0.000 0.812 191 K CB 2.095 34.684 32.500 0.149 0.000 1.301 191 K HN 0.658 nan 8.250 nan 0.000 0.433 192 S N 0.255 116.117 115.700 0.269 0.000 2.541 192 S HA 0.718 5.193 4.470 0.008 0.000 0.271 192 S C -0.465 174.168 174.600 0.054 0.000 1.133 192 S CA -0.595 57.659 58.200 0.089 0.000 0.876 192 S CB 1.076 64.266 63.200 -0.017 0.000 1.105 192 S HN 0.763 nan 8.310 nan 0.000 0.470 193 G N 1.132 109.918 108.800 -0.023 0.000 2.636 193 G HA2 0.326 4.291 3.960 0.008 0.000 0.246 193 G HA3 0.326 4.291 3.960 0.008 0.000 0.246 193 G C 1.030 175.904 174.900 -0.043 0.000 1.216 193 G CA -0.050 45.022 45.100 -0.047 0.000 0.854 193 G HN 1.054 nan 8.290 nan 0.000 0.572 194 V N 0.947 120.827 119.914 -0.056 0.000 3.305 194 V HA -0.110 4.015 4.120 0.008 0.000 0.269 194 V C 2.718 178.799 176.094 -0.023 0.000 1.157 194 V CA 2.238 64.510 62.300 -0.046 0.000 1.157 194 V CB -0.596 31.196 31.823 -0.052 0.000 0.772 194 V HN 0.877 nan 8.190 nan 0.000 0.498 195 S N -0.162 115.495 115.700 -0.072 0.000 2.447 195 S HA -0.044 4.431 4.470 0.008 0.000 0.233 195 S C 1.999 176.625 174.600 0.042 0.000 1.006 195 S CA 1.102 59.240 58.200 -0.103 0.000 0.957 195 S CB -0.672 62.345 63.200 -0.305 0.000 0.773 195 S HN 0.639 nan 8.310 nan 0.000 0.507 196 G N 0.943 109.750 108.800 0.012 0.000 2.509 196 G HA2 0.200 4.165 3.960 0.008 0.000 0.218 196 G HA3 0.200 4.165 3.960 0.008 0.000 0.218 196 G C 1.365 176.315 174.900 0.083 0.000 1.124 196 G CA 0.427 45.556 45.100 0.048 0.000 0.776 196 G HN 0.766 nan 8.290 nan 0.000 0.547 197 A N -0.342 122.514 122.820 0.060 0.000 2.208 197 A HA 0.529 4.854 4.320 0.008 0.000 0.209 197 A C 1.565 179.198 177.584 0.082 0.000 1.161 197 A CA 1.278 53.338 52.037 0.038 0.000 0.782 197 A CB -0.523 18.467 19.000 -0.018 0.000 0.816 197 A HN 1.711 nan 8.150 nan 0.000 0.477 198 G N -0.964 107.940 108.800 0.173 0.000 2.760 198 G HA2 -0.214 3.751 3.960 0.008 0.000 0.246 198 G HA3 -0.214 3.751 3.960 0.008 0.000 0.246 198 G C 0.250 175.176 174.900 0.044 0.000 1.359 198 G CA 0.007 45.186 45.100 0.132 0.000 0.861 198 G HN 0.533 nan 8.290 nan 0.000 0.541 199 R N 0.344 120.665 120.500 -0.299 0.000 2.426 199 R HA 0.333 4.678 4.340 0.008 0.000 0.263 199 R C 1.479 177.690 176.300 -0.147 0.000 0.961 199 R CA 0.654 56.540 56.100 -0.357 0.000 1.086 199 R CB -0.620 29.256 30.300 -0.706 0.000 1.186 199 R HN 1.044 nan 8.270 nan 0.000 0.537 200 G N 0.130 108.880 108.800 -0.084 0.000 2.398 200 G HA2 0.215 4.180 3.960 0.008 0.000 0.246 200 G HA3 0.215 4.180 3.960 0.008 0.000 0.246 200 G C -0.012 174.869 174.900 -0.031 0.000 1.289 200 G CA -0.270 44.797 45.100 -0.054 0.000 0.869 200 G HN 0.334 nan 8.290 nan 0.000 0.543 201 A N 3.131 125.932 122.820 -0.031 0.000 3.030 201 A HA 0.306 4.631 4.320 0.008 0.000 0.273 201 A C 0.847 178.426 177.584 -0.009 0.000 1.841 201 A CA 0.120 52.147 52.037 -0.016 0.000 1.479 201 A CB -0.359 18.629 19.000 -0.021 0.000 1.048 201 A HN 0.580 nan 8.150 nan 0.000 0.612 202 K N 0.413 120.811 120.400 -0.004 0.000 2.182 202 K HA 0.195 4.520 4.320 0.008 0.000 0.262 202 K C 0.859 177.460 176.600 0.002 0.000 0.957 202 K CA -0.513 55.771 56.287 -0.004 0.000 0.842 202 K CB 1.827 34.322 32.500 -0.009 0.000 1.099 202 K HN 0.656 nan 8.250 nan 0.000 0.438 203 E N 2.520 122.720 120.200 0.001 0.000 2.097 203 E HA -0.263 4.091 4.350 0.008 0.000 0.196 203 E C 1.467 178.069 176.600 0.003 0.000 1.000 203 E CA 1.675 58.077 56.400 0.005 0.000 0.804 203 E CB 0.056 29.758 29.700 0.002 0.000 0.740 203 E HN 0.749 nan 8.360 nan 0.000 0.454 204 A N 0.834 123.651 122.820 -0.006 0.000 2.070 204 A HA -0.150 4.175 4.320 0.008 0.000 0.220 204 A C 1.549 179.122 177.584 -0.018 0.000 1.159 204 A CA 1.413 53.442 52.037 -0.014 0.000 0.656 204 A CB -0.266 18.719 19.000 -0.025 0.000 0.800 204 A HN 0.261 nan 8.150 nan 0.000 0.453 205 N N -0.296 118.399 118.700 -0.008 0.000 2.230 205 N HA 0.214 4.959 4.740 0.008 0.000 0.202 205 N C -0.009 175.511 175.510 0.017 0.000 1.119 205 N CA -0.018 53.030 53.050 -0.004 0.000 0.851 205 N CB -0.040 38.451 38.487 0.006 0.000 0.990 205 N HN 0.451 nan 8.380 nan 0.000 0.497 206 L N 0.276 121.516 121.223 0.028 0.000 2.467 206 L HA -0.012 4.333 4.340 0.008 0.000 0.270 206 L C 1.829 178.743 176.870 0.074 0.000 1.205 206 L CA -0.345 54.533 54.840 0.063 0.000 0.828 206 L CB 0.219 42.316 42.059 0.063 0.000 1.101 206 L HN 0.066 nan 8.230 nan 0.000 0.479 207 Y N 1.745 122.050 120.300 0.009 0.000 2.139 207 Y HA -0.319 4.234 4.550 0.005 0.000 0.282 207 Y C 2.425 178.328 175.900 0.004 0.000 1.179 207 Y CA 2.145 60.248 58.100 0.006 0.000 1.161 207 Y CB -0.033 38.431 38.460 0.006 0.000 0.970 207 Y HN 0.642 nan 8.280 nan 0.000 0.511 208 S N -0.067 115.782 115.700 0.249 0.000 2.547 208 S HA -0.059 4.416 4.470 0.008 0.000 0.235 208 S C 0.594 175.223 174.600 0.048 0.000 0.980 208 S CA 0.863 59.158 58.200 0.159 0.000 0.941 208 S CB -0.137 63.140 63.200 0.127 0.000 0.763 208 S HN 0.405 nan 8.310 nan 0.000 0.532 209 E N 0.277 120.484 120.200 0.011 0.000 3.385 209 E HA 0.336 4.691 4.350 0.008 0.000 0.206 209 E C -0.023 176.549 176.600 -0.047 0.000 0.997 209 E CA -0.026 56.367 56.400 -0.012 0.000 1.278 209 E CB 0.472 30.172 29.700 -0.001 0.000 1.165 209 E HN 0.284 nan 8.360 nan 0.000 0.452 210 I N -1.172 119.341 120.570 -0.094 0.000 5.221 210 I HA 0.150 4.325 4.170 0.008 0.000 0.332 210 I C 0.571 176.597 176.117 -0.152 0.000 1.170 210 I CA 0.178 61.407 61.300 -0.119 0.000 1.501 210 I CB -0.201 37.711 38.000 -0.148 0.000 1.706 210 I HN -0.019 nan 8.210 nan 0.000 0.564 211 A N 1.091 123.768 122.820 -0.239 0.000 2.293 211 A HA 0.600 4.925 4.320 0.008 0.000 0.302 211 A C 0.662 178.182 177.584 -0.107 0.000 1.119 211 A CA 0.195 52.088 52.037 -0.241 0.000 0.823 211 A CB 0.596 19.291 19.000 -0.508 0.000 1.097 211 A HN 0.349 nan 8.150 nan 0.000 0.491 212 E N -1.387 118.775 120.200 -0.065 0.000 3.070 212 E HA -0.183 4.172 4.350 0.008 0.000 0.285 212 E C 0.254 176.849 176.600 -0.008 0.000 0.972 212 E CA 1.501 57.891 56.400 -0.016 0.000 0.915 212 E CB -1.964 27.741 29.700 0.008 0.000 1.466 212 E HN 1.676 nan 8.360 nan 0.000 0.432 213 G N -0.170 108.621 108.800 -0.015 0.000 2.601 213 G HA2 0.645 4.610 3.960 0.008 0.000 0.291 213 G HA3 0.645 4.610 3.960 0.008 0.000 0.291 213 G C -0.695 174.209 174.900 0.007 0.000 1.456 213 G CA -0.343 44.758 45.100 0.001 0.000 0.804 213 G HN 0.226 nan 8.290 nan 0.000 0.499 214 I N -1.839 118.749 120.570 0.030 0.000 3.074 214 I HA 0.959 5.134 4.170 0.008 0.000 0.310 214 I C -0.353 175.817 176.117 0.088 0.000 1.153 214 I CA -1.150 60.186 61.300 0.060 0.000 0.993 214 I CB 2.555 40.599 38.000 0.074 0.000 1.237 214 I HN 0.917 nan 8.210 nan 0.000 0.443 215 S N 1.545 117.323 115.700 0.130 0.000 2.547 215 S HA 0.564 5.039 4.470 0.008 0.000 0.270 215 S C -0.781 173.900 174.600 0.134 0.000 1.150 215 S CA -0.769 57.505 58.200 0.124 0.000 0.850 215 S CB 1.373 64.615 63.200 0.070 0.000 1.118 215 S HN 0.762 nan 8.310 nan 0.000 0.461 216 S N 0.891 116.585 115.700 -0.010 0.000 2.634 216 S HA 0.840 5.315 4.470 0.008 0.000 0.261 216 S C -0.787 173.820 174.600 0.011 0.000 1.271 216 S CA -0.305 57.712 58.200 -0.306 0.000 0.985 216 S CB 0.094 63.011 63.200 -0.470 0.000 0.968 216 S HN 1.136 nan 8.310 nan 0.000 0.568 217 Y N -3.817 116.361 120.300 -0.202 0.000 2.741 217 Y HA 0.553 5.107 4.550 0.007 0.000 0.339 217 Y C 0.196 176.063 175.900 -0.054 0.000 1.226 217 Y CA -0.819 57.225 58.100 -0.093 0.000 1.072 217 Y CB 0.279 38.717 38.460 -0.036 0.000 1.331 217 Y HN 0.863 nan 8.280 nan 0.000 0.453 218 G N 0.682 109.487 108.800 0.009 0.000 2.321 218 G HA2 -0.206 3.759 3.960 0.008 0.000 0.287 218 G HA3 -0.206 3.759 3.960 0.008 0.000 0.287 218 G C -0.274 174.595 174.900 -0.053 0.000 1.018 218 G CA 0.134 45.178 45.100 -0.093 0.000 0.855 218 G HN 0.975 nan 8.290 nan 0.000 0.507 219 V N 0.342 120.208 119.914 -0.080 0.000 2.599 219 V HA 0.376 4.501 4.120 0.008 0.000 0.300 219 V C 1.853 177.946 176.094 -0.002 0.000 1.034 219 V CA 1.179 63.436 62.300 -0.073 0.000 1.115 219 V CB 0.233 32.014 31.823 -0.069 0.000 0.934 219 V HN 1.041 nan 8.190 nan 0.000 0.485 220 T N 3.171 117.742 114.554 0.030 0.000 13.678 220 T HA -0.306 4.048 4.350 0.008 0.000 0.419 220 T C 0.786 175.592 174.700 0.177 0.000 1.441 220 T CA 1.492 63.642 62.100 0.083 0.000 2.348 220 T CB -0.661 68.235 68.868 0.047 0.000 2.785 220 T HN 0.745 nan 8.240 nan 0.000 0.486 221 R N 2.711 123.306 120.500 0.158 0.000 4.071 221 R HA 0.270 4.615 4.340 0.008 0.000 0.220 221 R C -0.033 176.480 176.300 0.354 0.000 1.614 221 R CA -0.237 56.032 56.100 0.282 0.000 1.505 221 R CB -0.071 30.262 30.300 0.055 0.000 1.384 221 R HN 0.487 nan 8.270 nan 0.000 0.758 222 H N 1.609 120.846 119.070 0.279 0.000 2.502 222 H HA 0.171 4.731 4.556 0.008 0.000 0.327 222 H C 0.842 176.251 175.328 0.136 0.000 1.099 222 H CA -0.174 55.982 56.048 0.181 0.000 1.323 222 H CB 0.918 30.766 29.762 0.143 0.000 1.450 222 H HN 0.230 nan 8.280 nan 0.000 0.502 223 R N 2.102 122.783 120.500 0.302 0.000 2.293 223 R HA -0.095 4.249 4.340 0.008 0.000 0.219 223 R C 1.177 177.516 176.300 0.064 0.000 1.091 223 R CA 0.859 57.014 56.100 0.092 0.000 1.004 223 R CB 0.018 30.291 30.300 -0.044 0.000 0.865 223 R HN 0.711 nan 8.270 nan 0.000 0.469 224 H N -0.903 118.221 119.070 0.090 0.000 2.548 224 H HA 0.023 4.584 4.556 0.008 0.000 0.268 224 H C 1.850 176.899 175.328 -0.465 0.000 0.975 224 H CA -0.039 55.911 56.048 -0.163 0.000 1.195 224 H CB 0.533 30.203 29.762 -0.153 0.000 1.397 224 H HN -0.020 nan 8.280 nan 0.000 0.572 225 V N 2.232 121.911 119.914 -0.392 0.000 2.255 225 V HA -0.196 3.929 4.120 0.008 0.000 0.247 225 V C -0.419 175.347 176.094 -0.547 0.000 1.051 225 V CA 1.866 63.873 62.300 -0.489 0.000 1.018 225 V CB -1.181 30.409 31.823 -0.390 0.000 0.641 225 V HN 0.450 nan 8.190 nan 0.000 0.445 226 P HA -0.181 nan 4.420 nan 0.000 0.221 226 P C 1.536 178.631 177.300 -0.342 0.000 1.150 226 P CA 1.570 64.311 63.100 -0.599 0.000 0.800 226 P CB 0.154 31.308 31.700 -0.910 0.000 0.787 227 E N 0.128 120.143 120.200 -0.310 0.000 2.072 227 E HA -0.125 4.230 4.350 0.008 0.000 0.191 227 E C 2.125 178.571 176.600 -0.256 0.000 0.985 227 E CA 0.789 57.052 56.400 -0.229 0.000 0.801 227 E CB -0.442 29.170 29.700 -0.146 0.000 0.750 227 E HN 0.136 nan 8.360 nan 0.000 0.452 228 I N 1.229 121.627 120.570 -0.288 0.000 2.113 228 I HA -0.274 3.901 4.170 0.008 0.000 0.238 228 I C 2.361 178.365 176.117 -0.189 0.000 1.070 228 I CA 1.499 62.644 61.300 -0.257 0.000 1.332 228 I CB -0.324 37.456 38.000 -0.366 0.000 1.044 228 I HN 0.137 nan 8.210 nan 0.000 0.402 229 E N 0.292 120.381 120.200 -0.186 0.000 2.118 229 E HA -0.319 4.036 4.350 0.008 0.000 0.195 229 E C 2.087 178.625 176.600 -0.104 0.000 0.992 229 E CA 1.237 57.569 56.400 -0.114 0.000 0.804 229 E CB -0.215 29.431 29.700 -0.089 0.000 0.741 229 E HN 0.535 nan 8.360 nan 0.000 0.458 230 Q N 0.546 120.260 119.800 -0.143 0.000 1.975 230 Q HA -0.172 4.173 4.340 0.008 0.000 0.205 230 Q C 2.345 178.258 176.000 -0.145 0.000 0.990 230 Q CA 1.961 57.681 55.803 -0.138 0.000 0.845 230 Q CB -0.431 28.200 28.738 -0.179 0.000 0.913 230 Q HN 0.288 nan 8.270 nan 0.000 0.420 231 G N 1.242 109.919 108.800 -0.204 0.000 2.513 231 G HA2 -0.274 3.691 3.960 0.008 0.000 0.219 231 G HA3 -0.274 3.691 3.960 0.008 0.000 0.219 231 G C 1.442 176.294 174.900 -0.080 0.000 1.160 231 G CA 1.204 46.205 45.100 -0.164 0.000 0.767 231 G HN 0.360 nan 8.290 nan 0.000 0.571 232 L N 0.545 121.728 121.223 -0.066 0.000 2.093 232 L HA -0.056 4.289 4.340 0.008 0.000 0.208 232 L C 3.163 180.014 176.870 -0.032 0.000 1.085 232 L CA 1.145 55.967 54.840 -0.030 0.000 0.755 232 L CB -0.468 41.582 42.059 -0.015 0.000 0.904 232 L HN 0.180 nan 8.230 nan 0.000 0.435 233 S N -0.241 115.434 115.700 -0.043 0.000 2.382 233 S HA -0.169 4.306 4.470 0.008 0.000 0.228 233 S C 1.508 176.078 174.600 -0.050 0.000 1.027 233 S CA 1.234 59.409 58.200 -0.042 0.000 0.991 233 S CB -0.279 62.901 63.200 -0.035 0.000 0.823 233 S HN 0.450 nan 8.310 nan 0.000 0.469 234 D N 0.973 121.343 120.400 -0.051 0.000 2.106 234 D HA -0.105 4.540 4.640 0.008 0.000 0.191 234 D C 2.090 178.368 176.300 -0.037 0.000 0.997 234 D CA 1.084 55.058 54.000 -0.043 0.000 0.834 234 D CB -0.785 39.988 40.800 -0.045 0.000 0.956 234 D HN 0.260 nan 8.370 nan 0.000 0.448 235 V N 0.973 120.868 119.914 -0.031 0.000 2.453 235 V HA -0.101 4.024 4.120 0.008 0.000 0.247 235 V C 2.098 178.169 176.094 -0.039 0.000 1.048 235 V CA 1.998 64.283 62.300 -0.025 0.000 1.049 235 V CB -0.362 31.456 31.823 -0.009 0.000 0.672 235 V HN 0.200 nan 8.190 nan 0.000 0.457 236 A N -1.508 121.279 122.820 -0.055 0.000 2.206 236 A HA -0.043 4.281 4.320 0.008 0.000 0.211 236 A C 1.311 178.818 177.584 -0.129 0.000 1.158 236 A CA 0.841 52.818 52.037 -0.100 0.000 0.761 236 A CB -0.413 18.507 19.000 -0.133 0.000 0.801 236 A HN 0.777 nan 8.150 nan 0.000 0.473 237 Q N -0.956 118.791 119.800 -0.087 0.000 2.461 237 Q HA -0.197 4.148 4.340 0.008 0.000 0.264 237 Q C 0.023 175.966 176.000 -0.094 0.000 1.085 237 Q CA 0.883 56.642 55.803 -0.074 0.000 1.006 237 Q CB -1.986 26.716 28.738 -0.060 0.000 1.437 237 Q HN 0.559 nan 8.270 nan 0.000 0.514 238 S N -0.777 114.846 115.700 -0.127 0.000 2.570 238 S HA 0.495 4.970 4.470 0.008 0.000 0.270 238 S C -1.427 173.123 174.600 -0.083 0.000 1.149 238 S CA -1.040 57.079 58.200 -0.135 0.000 0.837 238 S CB 1.704 64.734 63.200 -0.283 0.000 1.124 238 S HN 0.188 nan 8.310 nan 0.000 0.465 239 K N 2.319 122.712 120.400 -0.013 0.000 2.412 239 K HA 0.387 4.712 4.320 0.008 0.000 0.284 239 K C -1.133 175.530 176.600 0.106 0.000 1.046 239 K CA 0.127 56.436 56.287 0.036 0.000 0.999 239 K CB -0.025 32.505 32.500 0.049 0.000 0.941 239 K HN 0.352 nan 8.250 nan 0.000 0.474 240 V N 4.801 124.769 119.914 0.089 0.000 2.435 240 V HA 0.384 4.509 4.120 0.008 0.000 0.290 240 V C -0.293 175.848 176.094 0.079 0.000 1.030 240 V CA -0.686 61.697 62.300 0.137 0.000 0.881 240 V CB 1.831 33.716 31.823 0.103 0.000 0.983 240 V HN 0.859 nan 8.190 nan 0.000 0.445 241 T N 4.814 119.414 114.554 0.077 0.000 2.812 241 T HA 0.673 5.028 4.350 0.008 0.000 0.282 241 T C -0.259 174.468 174.700 0.044 0.000 0.990 241 T CA -0.387 61.745 62.100 0.054 0.000 0.960 241 T CB 1.525 70.427 68.868 0.056 0.000 0.948 241 T HN 0.703 nan 8.240 nan 0.000 0.438 242 V N 0.397 120.336 119.914 0.042 0.000 3.145 242 V HA 0.957 5.081 4.120 0.008 0.000 0.311 242 V C -0.259 175.880 176.094 0.074 0.000 1.238 242 V CA -1.004 61.327 62.300 0.052 0.000 1.066 242 V CB 1.853 33.702 31.823 0.044 0.000 1.144 242 V HN 0.725 nan 8.190 nan 0.000 0.465 243 S N 0.065 115.823 115.700 0.096 0.000 2.537 243 S HA 0.830 5.304 4.470 0.008 0.000 0.301 243 S C -1.448 173.270 174.600 0.196 0.000 1.092 243 S CA -0.418 57.852 58.200 0.117 0.000 1.048 243 S CB 1.169 64.419 63.200 0.083 0.000 1.053 243 S HN 1.213 nan 8.310 nan 0.000 0.501 244 F N 2.945 122.873 119.950 -0.037 0.000 2.831 244 F HA 0.433 4.966 4.527 0.009 0.000 0.346 244 F C -0.761 174.950 175.800 -0.150 0.000 1.224 244 F CA -0.302 57.637 58.000 -0.101 0.000 1.048 244 F CB 1.499 40.416 39.000 -0.138 0.000 1.339 244 F HN 0.485 nan 8.300 nan 0.000 0.514 245 T N 7.051 121.335 114.554 -0.451 0.000 3.250 245 T HA 0.353 4.708 4.350 0.008 0.000 0.391 245 T C -2.747 171.543 174.700 -0.683 0.000 1.502 245 T CA -1.309 60.490 62.100 -0.501 0.000 1.320 245 T CB 0.797 69.538 68.868 -0.212 0.000 1.102 245 T HN 0.212 nan 8.240 nan 0.000 0.610 246 P HA 0.320 nan 4.420 nan 0.000 0.270 246 P C -0.488 176.428 177.300 -0.639 0.000 1.223 246 P CA -0.238 62.242 63.100 -1.032 0.000 0.785 246 P CB 0.513 31.228 31.700 -1.642 0.000 0.923 247 H N -0.191 118.811 119.070 -0.113 0.000 2.768 247 H HA 0.553 5.115 4.556 0.009 0.000 0.371 247 H C -0.987 174.553 175.328 0.353 0.000 1.151 247 H CA -0.752 55.374 56.048 0.130 0.000 1.165 247 H CB 1.083 30.875 29.762 0.051 0.000 1.722 247 H HN 0.200 nan 8.280 nan 0.000 0.543 248 L N 2.872 124.345 121.223 0.417 0.000 2.272 248 L HA 0.391 4.736 4.340 0.008 0.000 0.289 248 L C -1.000 175.947 176.870 0.128 0.000 1.032 248 L CA -0.420 54.554 54.840 0.223 0.000 0.810 248 L CB 0.524 42.604 42.059 0.034 0.000 1.205 248 L HN 0.561 nan 8.230 nan 0.000 0.422 249 M N 6.940 126.590 119.600 0.083 0.000 2.409 249 M HA 0.434 4.919 4.480 0.008 0.000 0.329 249 M C -1.957 174.327 176.300 -0.027 0.000 1.180 249 M CA -2.473 52.844 55.300 0.029 0.000 1.053 249 M CB 1.033 33.642 32.600 0.016 0.000 1.586 249 M HN 0.350 nan 8.290 nan 0.000 0.461 250 P HA 0.159 nan 4.420 nan 0.000 0.235 250 P C -0.935 176.302 177.300 -0.105 0.000 1.725 250 P CA 0.166 63.204 63.100 -0.102 0.000 0.894 250 P CB -0.520 31.117 31.700 -0.103 0.000 1.704 251 M N -2.585 116.964 119.600 -0.086 0.000 2.658 251 M HA 0.465 4.949 4.480 0.008 0.000 0.295 251 M C 0.060 176.304 176.300 -0.093 0.000 1.248 251 M CA -1.012 54.236 55.300 -0.088 0.000 0.843 251 M CB 1.780 34.325 32.600 -0.091 0.000 1.749 251 M HN -0.348 nan 8.290 nan 0.000 0.464 252 I N -0.027 120.481 120.570 -0.103 0.000 2.364 252 I HA 0.124 4.299 4.170 0.008 0.000 0.241 252 I C 0.985 177.016 176.117 -0.143 0.000 1.082 252 I CA 0.563 61.785 61.300 -0.129 0.000 1.401 252 I CB -0.038 37.876 38.000 -0.144 0.000 1.126 252 I HN 0.678 nan 8.210 nan 0.000 0.429 253 R N 0.627 121.046 120.500 -0.135 0.000 2.668 253 R HA 0.607 4.952 4.340 0.008 0.000 0.279 253 R C -0.543 175.689 176.300 -0.113 0.000 0.976 253 R CA -0.114 55.907 56.100 -0.132 0.000 0.978 253 R CB 1.739 31.961 30.300 -0.130 0.000 1.133 253 R HN 0.353 nan 8.270 nan 0.000 0.484 254 G N 1.235 109.972 108.800 -0.105 0.000 2.525 254 G HA2 0.079 4.044 3.960 0.008 0.000 0.685 254 G HA3 0.079 4.044 3.960 0.008 0.000 0.685 254 G C -1.234 173.620 174.900 -0.076 0.000 1.285 254 G CA -0.727 44.319 45.100 -0.091 0.000 0.849 254 G HN 0.563 nan 8.290 nan 0.000 0.653 255 M N 0.984 120.553 119.600 -0.053 0.000 2.365 255 M HA 0.711 5.196 4.480 0.008 0.000 0.288 255 M C -1.424 174.896 176.300 0.033 0.000 1.152 255 M CA -0.715 54.571 55.300 -0.024 0.000 0.948 255 M CB 2.071 34.611 32.600 -0.100 0.000 1.729 255 M HN 1.043 nan 8.290 nan 0.000 0.487 256 Q N 2.428 122.284 119.800 0.093 0.000 2.345 256 Q HA 0.670 5.015 4.340 0.008 0.000 0.275 256 Q C -1.967 174.123 176.000 0.150 0.000 1.063 256 Q CA -0.572 55.291 55.803 0.100 0.000 0.819 256 Q CB 2.753 31.532 28.738 0.068 0.000 1.356 256 Q HN 0.781 nan 8.270 nan 0.000 0.418 257 S N 1.672 117.452 115.700 0.132 0.000 2.519 257 S HA 0.441 4.916 4.470 0.008 0.000 0.309 257 S C -1.140 173.484 174.600 0.040 0.000 1.100 257 S CA -0.485 57.794 58.200 0.131 0.000 1.059 257 S CB 1.790 65.101 63.200 0.185 0.000 1.008 257 S HN 0.581 nan 8.310 nan 0.000 0.478 258 T N 4.001 118.542 114.554 -0.022 0.000 2.738 258 T HA 0.420 4.775 4.350 0.008 0.000 0.298 258 T C 0.023 174.543 174.700 -0.300 0.000 0.962 258 T CA -0.205 61.782 62.100 -0.189 0.000 0.972 258 T CB -0.233 68.505 68.868 -0.218 0.000 0.928 258 T HN 0.442 nan 8.240 nan 0.000 0.474 259 I N 4.205 124.609 120.570 -0.277 0.000 2.307 259 I HA 0.277 4.452 4.170 0.008 0.000 0.289 259 I C -0.737 175.246 176.117 -0.224 0.000 1.021 259 I CA -0.877 60.327 61.300 -0.160 0.000 1.224 259 I CB 0.490 38.483 38.000 -0.011 0.000 1.376 259 I HN 0.572 nan 8.210 nan 0.000 0.470 260 Y N 6.418 126.761 120.300 0.071 0.000 2.404 260 Y HA 0.455 5.009 4.550 0.007 0.000 0.344 260 Y C 0.358 176.292 175.900 0.056 0.000 0.970 260 Y CA -0.799 57.337 58.100 0.061 0.000 1.180 260 Y CB 1.024 39.510 38.460 0.044 0.000 1.138 260 Y HN 0.369 nan 8.280 nan 0.000 0.510 261 V N -0.107 119.912 119.914 0.177 0.000 3.074 261 V HA 0.616 4.741 4.120 0.008 0.000 0.314 261 V C -0.704 175.452 176.094 0.104 0.000 1.117 261 V CA -1.191 61.182 62.300 0.122 0.000 1.014 261 V CB 2.302 34.180 31.823 0.092 0.000 1.057 261 V HN 0.662 nan 8.190 nan 0.000 0.438 262 E N 2.052 122.297 120.200 0.076 0.000 2.133 262 E HA 0.506 4.861 4.350 0.008 0.000 0.274 262 E C -0.537 176.096 176.600 0.055 0.000 0.930 262 E CA -0.684 55.752 56.400 0.059 0.000 0.770 262 E CB 1.513 31.236 29.700 0.039 0.000 1.104 262 E HN 0.747 nan 8.360 nan 0.000 0.403 263 M N 2.085 121.717 119.600 0.054 0.000 2.226 263 M HA 0.265 4.750 4.480 0.008 0.000 0.324 263 M C 0.376 176.701 176.300 0.042 0.000 1.112 263 M CA -0.224 55.106 55.300 0.049 0.000 1.176 263 M CB 0.882 33.510 32.600 0.046 0.000 1.430 263 M HN 0.520 nan 8.290 nan 0.000 0.462 264 A N 2.083 124.928 122.820 0.040 0.000 2.366 264 A HA 0.465 4.790 4.320 0.008 0.000 0.249 264 A C -2.363 175.239 177.584 0.030 0.000 1.084 264 A CA -1.357 50.703 52.037 0.037 0.000 0.794 264 A CB -0.763 18.259 19.000 0.038 0.000 1.034 264 A HN 0.464 nan 8.150 nan 0.000 0.491 265 P HA 0.149 nan 4.420 nan 0.000 0.261 265 P C 1.022 178.335 177.300 0.021 0.000 1.173 265 P CA 2.144 65.258 63.100 0.022 0.000 0.760 265 P CB 0.314 32.027 31.700 0.021 0.000 0.783 266 G N 1.338 110.149 108.800 0.019 0.000 2.189 266 G HA2 -0.249 3.716 3.960 0.008 0.000 0.267 266 G HA3 -0.249 3.716 3.960 0.008 0.000 0.267 266 G C 0.219 175.131 174.900 0.019 0.000 0.975 266 G CA 0.065 45.175 45.100 0.017 0.000 0.644 266 G HN 0.544 nan 8.290 nan 0.000 0.537 267 V N 1.290 121.218 119.914 0.022 0.000 2.607 267 V HA 0.605 4.730 4.120 0.008 0.000 0.289 267 V C 0.904 177.014 176.094 0.026 0.000 1.053 267 V CA -0.244 62.070 62.300 0.024 0.000 0.996 267 V CB 1.359 33.198 31.823 0.027 0.000 0.995 267 V HN 0.433 nan 8.190 nan 0.000 0.476 268 R N 1.399 121.914 120.500 0.025 0.000 2.873 268 R HA 0.393 4.738 4.340 0.008 0.000 0.264 268 R C 1.388 177.706 176.300 0.030 0.000 1.026 268 R CA -0.047 56.068 56.100 0.026 0.000 1.002 268 R CB 1.383 31.695 30.300 0.019 0.000 1.174 268 R HN 0.857 nan 8.270 nan 0.000 0.488 269 T N -1.419 113.154 114.554 0.031 0.000 2.737 269 T HA -0.195 4.160 4.350 0.008 0.000 0.269 269 T C 1.202 175.923 174.700 0.035 0.000 1.040 269 T CA 1.560 63.679 62.100 0.031 0.000 1.142 269 T CB -0.153 68.726 68.868 0.019 0.000 0.861 269 T HN 0.526 nan 8.240 nan 0.000 0.456 270 E N 1.800 122.012 120.200 0.020 0.000 2.097 270 E HA -0.127 4.228 4.350 0.008 0.000 0.196 270 E C 2.139 178.778 176.600 0.064 0.000 1.000 270 E CA 1.625 58.043 56.400 0.029 0.000 0.804 270 E CB -0.477 29.227 29.700 0.006 0.000 0.740 270 E HN 0.661 nan 8.360 nan 0.000 0.454 271 D N 0.016 120.441 120.400 0.042 0.000 2.117 271 D HA -0.093 4.552 4.640 0.008 0.000 0.198 271 D C 2.092 178.413 176.300 0.034 0.000 0.982 271 D CA 0.712 54.733 54.000 0.034 0.000 0.828 271 D CB -0.150 40.664 40.800 0.023 0.000 0.967 271 D HN 0.205 nan 8.370 nan 0.000 0.464 272 L N 0.588 121.836 121.223 0.042 0.000 2.017 272 L HA -0.178 4.167 4.340 0.008 0.000 0.208 272 L C 2.661 179.547 176.870 0.026 0.000 1.073 272 L CA 1.103 55.963 54.840 0.033 0.000 0.745 272 L CB -0.783 41.301 42.059 0.041 0.000 0.894 272 L HN 0.196 nan 8.230 nan 0.000 0.432 273 H N 0.380 119.431 119.070 -0.032 0.000 2.352 273 H HA -0.228 4.333 4.556 0.008 0.000 0.299 273 H C 2.266 177.578 175.328 -0.027 0.000 1.097 273 H CA 2.236 58.258 56.048 -0.043 0.000 1.311 273 H CB 0.274 29.994 29.762 -0.071 0.000 1.377 273 H HN 0.282 nan 8.280 nan 0.000 0.504 274 Q N 0.644 120.457 119.800 0.021 0.000 2.079 274 Q HA -0.153 4.192 4.340 0.008 0.000 0.200 274 Q C 2.460 178.413 176.000 -0.079 0.000 0.974 274 Q CA 1.913 57.706 55.803 -0.018 0.000 0.840 274 Q CB -0.231 28.527 28.738 0.034 0.000 0.898 274 Q HN 0.331 nan 8.270 nan 0.000 0.430 275 Q N -0.127 119.637 119.800 -0.061 0.000 2.050 275 Q HA -0.078 4.267 4.340 0.008 0.000 0.202 275 Q C 1.930 177.859 176.000 -0.117 0.000 0.980 275 Q CA 1.742 57.500 55.803 -0.075 0.000 0.840 275 Q CB -0.386 28.323 28.738 -0.047 0.000 0.898 275 Q HN 0.550 nan 8.270 nan 0.000 0.424 276 L N -0.035 121.122 121.223 -0.110 0.000 2.027 276 L HA -0.164 4.181 4.340 0.008 0.000 0.206 276 L C 2.548 179.360 176.870 -0.097 0.000 1.074 276 L CA 1.608 56.404 54.840 -0.074 0.000 0.745 276 L CB -0.508 41.538 42.059 -0.021 0.000 0.898 276 L HN 0.236 nan 8.230 nan 0.000 0.433 277 K N -0.370 119.902 120.400 -0.213 0.000 2.063 277 K HA -0.174 4.151 4.320 0.008 0.000 0.208 277 K C 2.013 178.553 176.600 -0.099 0.000 1.048 277 K CA 1.891 58.068 56.287 -0.182 0.000 0.928 277 K CB -0.014 32.318 32.500 -0.280 0.000 0.713 277 K HN 0.186 nan 8.250 nan 0.000 0.442 278 T N 0.048 114.534 114.554 -0.113 0.000 2.857 278 T HA -0.049 4.306 4.350 0.008 0.000 0.266 278 T C 1.813 176.424 174.700 -0.147 0.000 1.048 278 T CA 1.422 63.463 62.100 -0.099 0.000 1.139 278 T CB -0.067 68.750 68.868 -0.085 0.000 0.874 278 T HN 0.191 nan 8.240 nan 0.000 0.455 279 S N 0.266 115.813 115.700 -0.255 0.000 2.447 279 S HA -0.005 4.470 4.470 0.008 0.000 0.233 279 S C 0.777 175.027 174.600 -0.583 0.000 1.006 279 S CA 0.763 58.678 58.200 -0.475 0.000 0.957 279 S CB -0.160 62.601 63.200 -0.732 0.000 0.773 279 S HN 0.571 nan 8.310 nan 0.000 0.507 280 Y N 0.926 121.213 120.300 -0.022 0.000 2.588 280 Y HA 0.228 4.783 4.550 0.009 0.000 0.247 280 Y C 1.732 177.623 175.900 -0.015 0.000 1.157 280 Y CA -1.086 57.010 58.100 -0.007 0.000 1.215 280 Y CB -0.456 38.007 38.460 0.004 0.000 1.245 280 Y HN 0.344 nan 8.280 nan 0.000 0.534 281 E N -0.027 120.214 120.200 0.069 0.000 2.171 281 E HA -0.222 4.133 4.350 0.008 0.000 0.197 281 E C 0.300 176.920 176.600 0.033 0.000 0.997 281 E CA 1.993 58.414 56.400 0.035 0.000 0.810 281 E CB -0.113 29.586 29.700 -0.001 0.000 0.738 281 E HN 0.318 nan 8.360 nan 0.000 0.467 282 D N 0.583 121.006 120.400 0.038 0.000 2.431 282 D HA 0.073 4.718 4.640 0.008 0.000 0.213 282 D C -0.341 175.978 176.300 0.032 0.000 1.130 282 D CA 0.040 54.054 54.000 0.023 0.000 0.834 282 D CB 0.394 41.201 40.800 0.011 0.000 0.985 282 D HN 0.168 nan 8.370 nan 0.000 0.504 283 E N 1.495 121.743 120.200 0.080 0.000 2.152 283 E HA 0.015 4.370 4.350 0.008 0.000 0.285 283 E C 1.016 177.624 176.600 0.013 0.000 1.043 283 E CA -0.024 56.427 56.400 0.085 0.000 0.839 283 E CB 2.145 31.976 29.700 0.218 0.000 1.069 283 E HN 0.091 nan 8.360 nan 0.000 0.399 284 E N 2.988 123.114 120.200 -0.124 0.000 2.049 284 E HA -0.212 4.143 4.350 0.008 0.000 0.198 284 E C 0.664 177.138 176.600 -0.209 0.000 1.007 284 E CA 1.714 57.941 56.400 -0.289 0.000 0.809 284 E CB -0.098 29.187 29.700 -0.692 0.000 0.749 284 E HN 0.460 nan 8.360 nan 0.000 0.450 285 F N -0.311 119.705 119.950 0.109 0.000 2.811 285 F HA 0.211 4.743 4.527 0.008 0.000 0.301 285 F C 0.046 175.912 175.800 0.109 0.000 1.151 285 F CA 0.010 58.052 58.000 0.069 0.000 1.412 285 F CB 0.422 39.351 39.000 -0.120 0.000 1.113 285 F HN -0.190 nan 8.300 nan 0.000 0.579 286 V N 1.645 121.662 119.914 0.172 0.000 2.409 286 V HA 0.351 4.476 4.120 0.008 0.000 0.290 286 V C -0.434 175.689 176.094 0.048 0.000 1.017 286 V CA -1.029 61.269 62.300 -0.004 0.000 0.841 286 V CB 1.571 33.134 31.823 -0.432 0.000 1.003 286 V HN -0.156 nan 8.190 nan 0.000 0.426 287 K N 3.872 124.333 120.400 0.103 0.000 2.265 287 K HA 0.584 4.909 4.320 0.008 0.000 0.267 287 K C -0.738 175.864 176.600 0.004 0.000 0.994 287 K CA -0.639 55.669 56.287 0.035 0.000 0.860 287 K CB 2.347 34.815 32.500 -0.054 0.000 1.099 287 K HN 0.387 nan 8.250 nan 0.000 0.448 288 V N 5.373 125.286 119.914 -0.002 0.000 2.348 288 V HA 0.237 4.362 4.120 0.008 0.000 0.270 288 V C 0.624 176.706 176.094 -0.020 0.000 1.037 288 V CA -0.735 61.557 62.300 -0.013 0.000 0.872 288 V CB 0.415 32.210 31.823 -0.046 0.000 1.002 288 V HN 0.539 nan 8.190 nan 0.000 0.464 289 L N 3.401 124.617 121.223 -0.012 0.000 2.472 289 L HA 0.329 4.674 4.340 0.008 0.000 0.260 289 L C 0.464 177.379 176.870 0.075 0.000 1.209 289 L CA -0.529 54.304 54.840 -0.012 0.000 0.817 289 L CB 0.295 42.342 42.059 -0.020 0.000 1.106 289 L HN 0.513 nan 8.230 nan 0.000 0.479 290 D N 1.225 121.644 120.400 0.031 0.000 2.424 290 D HA 0.038 4.683 4.640 0.008 0.000 0.244 290 D C 0.060 176.283 176.300 -0.128 0.000 1.134 290 D CA 0.046 54.044 54.000 -0.002 0.000 0.881 290 D CB 0.629 41.404 40.800 -0.042 0.000 1.191 290 D HN 0.443 nan 8.370 nan 0.000 0.445 291 E N 0.207 120.192 120.200 -0.360 0.000 2.829 291 E HA 0.023 4.378 4.350 0.008 0.000 0.264 291 E C 1.213 177.677 176.600 -0.226 0.000 0.922 291 E CA 0.962 57.124 56.400 -0.396 0.000 0.960 291 E CB 0.275 29.686 29.700 -0.482 0.000 0.918 291 E HN 0.762 nan 8.360 nan 0.000 0.497 292 G N 1.849 110.498 108.800 -0.252 0.000 2.299 292 G HA2 -0.311 3.654 3.960 0.008 0.000 0.237 292 G HA3 -0.311 3.654 3.960 0.008 0.000 0.237 292 G C 0.367 175.447 174.900 0.300 0.000 1.027 292 G CA 0.072 45.237 45.100 0.107 0.000 0.619 292 G HN 0.498 nan 8.290 nan 0.000 0.513 293 V N 1.946 121.931 119.914 0.118 0.000 2.572 293 V HA 0.410 4.534 4.120 0.008 0.000 0.291 293 V C 0.983 177.271 176.094 0.324 0.000 1.039 293 V CA -0.126 62.267 62.300 0.155 0.000 1.055 293 V CB 1.620 33.470 31.823 0.045 0.000 0.969 293 V HN 0.371 nan 8.190 nan 0.000 0.482 294 V N 8.168 128.229 119.914 0.244 0.000 2.383 294 V HA 0.312 4.437 4.120 0.008 0.000 0.275 294 V C -1.662 174.520 176.094 0.147 0.000 1.036 294 V CA -1.336 61.094 62.300 0.218 0.000 0.889 294 V CB 1.222 33.076 31.823 0.052 0.000 0.985 294 V HN 0.814 nan 8.190 nan 0.000 0.459 295 P HA 0.448 nan 4.420 nan 0.000 0.277 295 P C -0.847 176.537 177.300 0.140 0.000 1.240 295 P CA -0.604 62.597 63.100 0.169 0.000 0.798 295 P CB 1.104 32.931 31.700 0.211 0.000 0.979 296 R N 0.201 120.792 120.500 0.152 0.000 2.561 296 R HA 0.270 4.615 4.340 0.008 0.000 0.297 296 R C 1.366 177.813 176.300 0.245 0.000 0.969 296 R CA -0.427 55.811 56.100 0.230 0.000 0.879 296 R CB 1.479 31.880 30.300 0.169 0.000 1.178 296 R HN 0.525 nan 8.270 nan 0.000 0.445 297 T N -1.550 113.124 114.554 0.200 0.000 2.881 297 T HA -0.161 4.194 4.350 0.008 0.000 0.270 297 T C 1.166 175.912 174.700 0.076 0.000 1.068 297 T CA 1.389 63.517 62.100 0.047 0.000 1.131 297 T CB -0.256 68.579 68.868 -0.055 0.000 0.871 297 T HN 0.642 nan 8.240 nan 0.000 0.479 298 H N 2.158 121.279 119.070 0.085 0.000 2.426 298 H HA 0.034 4.594 4.556 0.007 0.000 0.298 298 H C 2.095 177.545 175.328 0.203 0.000 1.107 298 H CA 1.491 57.658 56.048 0.198 0.000 1.298 298 H CB -0.585 29.392 29.762 0.358 0.000 1.377 298 H HN 0.424 nan 8.280 nan 0.000 0.519 299 N N 0.453 119.265 118.700 0.187 0.000 2.463 299 N HA -0.040 4.704 4.740 0.008 0.000 0.181 299 N C 1.303 176.816 175.510 0.004 0.000 1.078 299 N CA 1.044 54.124 53.050 0.050 0.000 0.902 299 N CB 0.458 38.945 38.487 0.001 0.000 0.970 299 N HN 0.464 nan 8.380 nan 0.000 0.451 300 V N -2.476 117.409 119.914 -0.048 0.000 3.605 300 V HA 0.284 4.409 4.120 0.008 0.000 0.284 300 V C 0.903 177.005 176.094 0.014 0.000 1.386 300 V CA -0.472 61.781 62.300 -0.078 0.000 1.053 300 V CB -0.264 31.439 31.823 -0.200 0.000 0.857 300 V HN -0.074 nan 8.190 nan 0.000 0.436 301 R N 1.801 122.323 120.500 0.036 0.000 2.537 301 R HA 0.318 4.663 4.340 0.008 0.000 0.281 301 R C 1.378 177.691 176.300 0.021 0.000 0.988 301 R CA 1.430 57.541 56.100 0.018 0.000 1.077 301 R CB -0.087 30.239 30.300 0.043 0.000 0.932 301 R HN 0.900 nan 8.270 nan 0.000 0.409 302 G N 2.256 111.037 108.800 -0.032 0.000 2.153 302 G HA2 -0.270 3.695 3.960 0.008 0.000 0.252 302 G HA3 -0.270 3.695 3.960 0.008 0.000 0.252 302 G C -0.406 174.475 174.900 -0.032 0.000 0.994 302 G CA 0.425 45.494 45.100 -0.052 0.000 0.698 302 G HN 0.634 nan 8.290 nan 0.000 0.521 303 S N -1.597 114.100 115.700 -0.005 0.000 2.704 303 S HA 0.604 5.078 4.470 0.008 0.000 0.296 303 S C 0.471 175.026 174.600 -0.076 0.000 1.138 303 S CA -0.308 57.921 58.200 0.047 0.000 0.875 303 S CB 1.685 65.053 63.200 0.281 0.000 1.151 303 S HN 0.210 nan 8.310 nan 0.000 0.500 304 N N -0.609 117.967 118.700 -0.206 0.000 2.270 304 N HA 0.227 4.972 4.740 0.008 0.000 0.198 304 N C -1.022 174.272 175.510 -0.361 0.000 1.117 304 N CA 0.106 52.904 53.050 -0.420 0.000 0.845 304 N CB -0.039 37.967 38.487 -0.801 0.000 0.980 304 N HN 0.473 nan 8.380 nan 0.000 0.486 305 Y N -0.543 119.800 120.300 0.072 0.000 2.298 305 Y HA 0.348 4.902 4.550 0.008 0.000 0.329 305 Y C 0.555 176.445 175.900 -0.016 0.000 1.293 305 Y CA -0.868 57.310 58.100 0.130 0.000 1.388 305 Y CB 0.742 39.286 38.460 0.139 0.000 1.309 305 Y HN -0.082 nan 8.280 nan 0.000 0.544 306 C N 2.390 121.818 119.300 0.213 0.000 2.446 306 C HA 0.519 4.984 4.460 0.008 0.000 0.329 306 C C -1.096 174.023 174.990 0.215 0.000 1.166 306 C CA -0.537 58.535 59.018 0.091 0.000 1.341 306 C CB -0.796 26.959 27.740 0.026 0.000 1.970 306 C HN 0.919 nan 8.230 nan 0.000 0.452 307 H N 5.778 124.885 119.070 0.062 0.000 2.469 307 H HA 0.694 5.255 4.556 0.007 0.000 0.342 307 H C -0.003 175.350 175.328 0.041 0.000 1.115 307 H CA -0.617 55.457 56.048 0.044 0.000 1.204 307 H CB 1.789 31.577 29.762 0.044 0.000 1.492 307 H HN 0.829 nan 8.280 nan 0.000 0.499 308 M N 0.898 120.586 119.600 0.148 0.000 2.593 308 M HA 0.652 5.137 4.480 0.008 0.000 0.290 308 M C -1.251 175.097 176.300 0.080 0.000 1.244 308 M CA -0.841 54.525 55.300 0.108 0.000 0.857 308 M CB 2.736 35.377 32.600 0.069 0.000 1.738 308 M HN 0.405 nan 8.290 nan 0.000 0.461 309 S N 0.756 116.507 115.700 0.085 0.000 2.556 309 S HA 0.818 5.293 4.470 0.008 0.000 0.271 309 S C -1.698 172.775 174.600 -0.213 0.000 1.135 309 S CA -0.581 57.577 58.200 -0.070 0.000 0.858 309 S CB 2.334 65.509 63.200 -0.041 0.000 1.114 309 S HN 0.655 nan 8.310 nan 0.000 0.468 310 V N 3.959 123.584 119.914 -0.482 0.000 2.459 310 V HA 0.706 4.831 4.120 0.008 0.000 0.295 310 V C -1.292 174.356 176.094 -0.744 0.000 1.029 310 V CA -0.381 61.701 62.300 -0.362 0.000 0.874 310 V CB 0.904 32.672 31.823 -0.090 0.000 0.985 310 V HN 0.763 nan 8.190 nan 0.000 0.438 311 F N 4.812 124.785 119.950 0.038 0.000 2.599 311 F HA 0.654 5.187 4.527 0.011 0.000 0.311 311 F C -2.457 173.364 175.800 0.035 0.000 1.076 311 F CA -2.600 55.417 58.000 0.028 0.000 0.937 311 F CB 2.154 41.167 39.000 0.022 0.000 1.282 311 F HN 0.269 nan 8.300 nan 0.000 0.460 312 P HA 0.064 nan 4.420 nan 0.000 0.277 312 P C -1.057 176.334 177.300 0.151 0.000 1.240 312 P CA -0.102 63.082 63.100 0.141 0.000 0.798 312 P CB 1.392 33.150 31.700 0.097 0.000 0.979 313 D N 1.281 121.757 120.400 0.127 0.000 2.225 313 D HA 0.076 4.721 4.640 0.008 0.000 0.249 313 D C 1.029 177.381 176.300 0.086 0.000 1.052 313 D CA -0.540 53.535 54.000 0.126 0.000 0.909 313 D CB 1.238 42.119 40.800 0.135 0.000 1.186 313 D HN 0.303 nan 8.370 nan 0.000 0.431 314 R N 2.650 123.193 120.500 0.071 0.000 2.328 314 R HA 0.030 4.375 4.340 0.008 0.000 0.207 314 R C 0.215 176.537 176.300 0.037 0.000 1.056 314 R CA 0.566 56.694 56.100 0.046 0.000 1.016 314 R CB 0.014 30.334 30.300 0.033 0.000 0.872 314 R HN 0.436 nan 8.270 nan 0.000 0.471 315 I N 3.421 124.017 120.570 0.044 0.000 2.336 315 I HA 0.274 4.449 4.170 0.008 0.000 0.292 315 I C -1.989 174.152 176.117 0.039 0.000 0.991 315 I CA -2.905 58.415 61.300 0.033 0.000 1.227 315 I CB 1.683 39.700 38.000 0.028 0.000 1.366 315 I HN -0.018 nan 8.210 nan 0.000 0.466 316 P HA -0.015 nan 4.420 nan 0.000 0.260 316 P C 0.762 178.081 177.300 0.033 0.000 1.185 316 P CA 0.779 63.898 63.100 0.030 0.000 0.763 316 P CB 0.795 32.508 31.700 0.022 0.000 0.776 317 G N 2.954 111.776 108.800 0.038 0.000 2.217 317 G HA2 -0.228 3.736 3.960 0.008 0.000 0.246 317 G HA3 -0.228 3.736 3.960 0.008 0.000 0.246 317 G C 0.354 175.284 174.900 0.050 0.000 0.990 317 G CA -0.308 44.815 45.100 0.039 0.000 0.627 317 G HN 0.604 nan 8.290 nan 0.000 0.522 318 R N 0.584 121.120 120.500 0.061 0.000 2.536 318 R HA 0.758 5.102 4.340 0.008 0.000 0.279 318 R C 0.101 176.461 176.300 0.100 0.000 1.001 318 R CA 0.321 56.471 56.100 0.082 0.000 1.027 318 R CB 1.518 31.872 30.300 0.090 0.000 1.096 318 R HN 0.589 nan 8.270 nan 0.000 0.502 319 A N 2.495 125.386 122.820 0.118 0.000 2.469 319 A HA 0.646 4.971 4.320 0.008 0.000 0.299 319 A C -0.929 176.745 177.584 0.149 0.000 1.098 319 A CA -0.752 51.361 52.037 0.128 0.000 0.737 319 A CB 1.307 20.365 19.000 0.097 0.000 1.312 319 A HN 0.630 nan 8.150 nan 0.000 0.414 320 I N 1.770 122.441 120.570 0.169 0.000 2.382 320 I HA 0.349 4.524 4.170 0.008 0.000 0.285 320 I C -0.996 175.234 176.117 0.188 0.000 1.007 320 I CA -0.127 61.239 61.300 0.110 0.000 1.142 320 I CB 1.285 39.347 38.000 0.103 0.000 1.289 320 I HN 0.448 nan 8.210 nan 0.000 0.453 321 I N 7.091 127.698 120.570 0.062 0.000 2.377 321 I HA 0.447 4.622 4.170 0.008 0.000 0.293 321 I C -0.286 175.878 176.117 0.077 0.000 0.987 321 I CA -0.463 60.900 61.300 0.106 0.000 1.185 321 I CB 1.704 39.743 38.000 0.065 0.000 1.341 321 I HN 0.384 nan 8.210 nan 0.000 0.455 322 I N 4.960 125.636 120.570 0.176 0.000 2.406 322 I HA 0.343 4.518 4.170 0.008 0.000 0.290 322 I C -0.241 175.955 176.117 0.131 0.000 0.999 322 I CA -0.280 61.099 61.300 0.133 0.000 1.124 322 I CB 1.958 40.071 38.000 0.187 0.000 1.289 322 I HN 0.469 nan 8.210 nan 0.000 0.441 323 S N 6.503 122.262 115.700 0.098 0.000 2.647 323 S HA 0.741 5.216 4.470 0.008 0.000 0.300 323 S C -0.876 173.773 174.600 0.083 0.000 1.129 323 S CA -0.554 57.701 58.200 0.092 0.000 1.029 323 S CB 1.310 64.556 63.200 0.077 0.000 1.007 323 S HN 0.475 nan 8.310 nan 0.000 0.484 324 V N 4.059 124.018 119.914 0.074 0.000 2.864 324 V HA 0.949 5.074 4.120 0.008 0.000 0.314 324 V C -0.497 175.596 176.094 -0.001 0.000 1.073 324 V CA -0.858 61.467 62.300 0.042 0.000 0.956 324 V CB 1.231 33.082 31.823 0.045 0.000 1.023 324 V HN 1.043 nan 8.190 nan 0.000 0.435 325 I N -0.861 119.695 120.570 -0.023 0.000 3.229 325 I HA 0.633 4.808 4.170 0.008 0.000 0.313 325 I C -1.576 174.503 176.117 -0.064 0.000 1.317 325 I CA -0.686 60.584 61.300 -0.050 0.000 0.940 325 I CB 2.281 40.250 38.000 -0.051 0.000 1.315 325 I HN 0.665 nan 8.210 nan 0.000 0.484 326 D N 2.704 123.058 120.400 -0.077 0.000 2.347 326 D HA 0.137 4.782 4.640 0.008 0.000 0.235 326 D C 0.895 177.132 176.300 -0.105 0.000 1.149 326 D CA -0.274 53.672 54.000 -0.090 0.000 0.850 326 D CB 0.833 41.578 40.800 -0.092 0.000 1.061 326 D HN 0.696 nan 8.370 nan 0.000 0.487 327 N N 4.546 123.180 118.700 -0.110 0.000 2.258 327 N HA -0.200 4.545 4.740 0.008 0.000 0.187 327 N C 1.553 177.002 175.510 -0.103 0.000 1.012 327 N CA 0.781 53.761 53.050 -0.118 0.000 0.870 327 N CB -0.191 38.208 38.487 -0.146 0.000 0.977 327 N HN 0.504 nan 8.380 nan 0.000 0.434 328 L N 0.010 121.164 121.223 -0.114 0.000 2.418 328 L HA 0.058 4.403 4.340 0.008 0.000 0.218 328 L C 1.788 178.579 176.870 -0.132 0.000 1.125 328 L CA 0.122 54.894 54.840 -0.113 0.000 0.835 328 L CB 0.160 42.134 42.059 -0.140 0.000 0.953 328 L HN 0.011 nan 8.230 nan 0.000 0.454 329 V N -1.262 118.565 119.914 -0.146 0.000 3.149 329 V HA 0.008 4.133 4.120 0.008 0.000 0.217 329 V C 1.977 177.959 176.094 -0.186 0.000 1.152 329 V CA 0.421 62.614 62.300 -0.178 0.000 1.286 329 V CB -0.355 31.351 31.823 -0.196 0.000 1.179 329 V HN 0.079 nan 8.190 nan 0.000 0.509 330 K N 1.833 122.121 120.400 -0.187 0.000 2.280 330 K HA -0.032 4.293 4.320 0.008 0.000 0.202 330 K C 1.589 178.106 176.600 -0.137 0.000 1.047 330 K CA 1.501 57.674 56.287 -0.191 0.000 0.942 330 K CB -0.797 31.604 32.500 -0.165 0.000 0.739 330 K HN 0.503 nan 8.250 nan 0.000 0.457 331 G N -1.764 106.967 108.800 -0.116 0.000 3.233 331 G HA2 0.436 4.401 3.960 0.008 0.000 0.227 331 G HA3 0.436 4.401 3.960 0.008 0.000 0.227 331 G C 0.360 175.216 174.900 -0.073 0.000 1.175 331 G CA 0.379 45.426 45.100 -0.089 0.000 0.781 331 G HN 0.444 nan 8.290 nan 0.000 0.542 332 A N -0.528 122.236 122.820 -0.092 0.000 1.936 332 A HA 0.501 4.826 4.320 0.008 0.000 0.162 332 A C 1.772 179.294 177.584 -0.104 0.000 1.462 332 A CA 0.861 52.855 52.037 -0.073 0.000 2.725 332 A CB -0.827 18.140 19.000 -0.055 0.000 3.017 332 A HN 0.054 nan 8.150 nan 0.000 1.262 333 S N 0.737 116.355 115.700 -0.135 0.000 2.423 333 S HA 0.030 4.505 4.470 0.008 0.000 0.231 333 S C 1.816 176.286 174.600 -0.217 0.000 1.014 333 S CA 1.501 59.579 58.200 -0.204 0.000 0.965 333 S CB -0.426 62.635 63.200 -0.232 0.000 0.785 333 S HN 1.025 nan 8.310 nan 0.000 0.495 334 G N 1.151 109.831 108.800 -0.200 0.000 2.404 334 G HA2 -0.239 3.726 3.960 0.008 0.000 0.215 334 G HA3 -0.239 3.726 3.960 0.008 0.000 0.215 334 G C 1.275 176.046 174.900 -0.214 0.000 1.174 334 G CA 0.824 45.788 45.100 -0.225 0.000 0.780 334 G HN 0.522 nan 8.290 nan 0.000 0.537 335 Q N 0.155 119.841 119.800 -0.192 0.000 2.079 335 Q HA 0.061 4.406 4.340 0.008 0.000 0.200 335 Q C 2.781 178.749 176.000 -0.054 0.000 0.974 335 Q CA 1.576 57.288 55.803 -0.151 0.000 0.840 335 Q CB -0.357 28.297 28.738 -0.140 0.000 0.898 335 Q HN 0.369 nan 8.270 nan 0.000 0.430 336 A N 0.806 123.611 122.820 -0.026 0.000 1.892 336 A HA -0.225 4.100 4.320 0.008 0.000 0.218 336 A C 1.997 179.755 177.584 0.289 0.000 1.188 336 A CA 1.652 53.760 52.037 0.119 0.000 0.631 336 A CB -0.930 18.118 19.000 0.080 0.000 0.822 336 A HN 0.516 nan 8.150 nan 0.000 0.447 337 L N -0.357 120.953 121.223 0.146 0.000 2.093 337 L HA -0.148 4.197 4.340 0.008 0.000 0.208 337 L C 2.446 179.469 176.870 0.256 0.000 1.085 337 L CA 2.493 57.511 54.840 0.297 0.000 0.755 337 L CB -0.874 41.258 42.059 0.121 0.000 0.904 337 L HN 0.606 nan 8.230 nan 0.000 0.435 338 Q N -0.696 119.162 119.800 0.097 0.000 2.061 338 Q HA -0.237 4.108 4.340 0.008 0.000 0.204 338 Q C 1.901 177.979 176.000 0.130 0.000 0.984 338 Q CA 2.012 57.860 55.803 0.075 0.000 0.846 338 Q CB -0.009 28.698 28.738 -0.053 0.000 0.902 338 Q HN 0.610 nan 8.270 nan 0.000 0.421 339 N N 0.381 119.147 118.700 0.110 0.000 2.106 339 N HA -0.155 4.590 4.740 0.008 0.000 0.188 339 N C 1.775 177.354 175.510 0.115 0.000 1.029 339 N CA 0.810 53.915 53.050 0.092 0.000 0.848 339 N CB -0.411 38.105 38.487 0.048 0.000 1.007 339 N HN 0.191 nan 8.380 nan 0.000 0.423 340 L N 2.147 123.457 121.223 0.145 0.000 2.079 340 L HA -0.102 4.243 4.340 0.008 0.000 0.210 340 L C 1.706 178.721 176.870 0.242 0.000 1.081 340 L CA 1.456 56.334 54.840 0.064 0.000 0.752 340 L CB -0.790 41.204 42.059 -0.107 0.000 0.896 340 L HN 0.074 nan 8.230 nan 0.000 0.433 341 N N 0.341 119.275 118.700 0.391 0.000 2.011 341 N HA -0.250 4.495 4.740 0.008 0.000 0.199 341 N C 1.929 177.656 175.510 0.362 0.000 1.047 341 N CA 2.427 55.758 53.050 0.468 0.000 0.863 341 N CB -0.518 38.171 38.487 0.336 0.000 1.056 341 N HN 0.689 nan 8.380 nan 0.000 0.427 342 I N -1.953 118.754 120.570 0.228 0.000 2.394 342 I HA -0.121 4.054 4.170 0.008 0.000 0.251 342 I C 2.089 178.281 176.117 0.126 0.000 1.136 342 I CA 1.087 62.483 61.300 0.160 0.000 1.425 342 I CB -0.417 37.651 38.000 0.113 0.000 1.079 342 I HN -0.027 nan 8.210 nan 0.000 0.425 343 M N 1.054 120.717 119.600 0.106 0.000 2.202 343 M HA -0.104 4.381 4.480 0.008 0.000 0.262 343 M C 1.953 178.294 176.300 0.068 0.000 1.063 343 M CA 1.848 57.179 55.300 0.050 0.000 1.097 343 M CB -0.234 32.364 32.600 -0.004 0.000 1.382 343 M HN 0.301 nan 8.290 nan 0.000 0.413 344 L N -0.931 120.387 121.223 0.158 0.000 2.592 344 L HA 0.207 4.552 4.340 0.008 0.000 0.227 344 L C 1.109 178.117 176.870 0.230 0.000 1.127 344 L CA 0.103 55.078 54.840 0.224 0.000 0.884 344 L CB -0.229 42.044 42.059 0.356 0.000 1.065 344 L HN 0.596 nan 8.230 nan 0.000 0.457 345 G N -0.815 108.079 108.800 0.156 0.000 2.137 345 G HA2 -0.300 3.665 3.960 0.008 0.000 0.237 345 G HA3 -0.300 3.665 3.960 0.008 0.000 0.237 345 G C -0.212 174.627 174.900 -0.102 0.000 1.002 345 G CA -0.281 44.821 45.100 0.004 0.000 0.702 345 G HN 0.233 nan 8.290 nan 0.000 0.515 346 Y N -0.369 119.985 120.300 0.090 0.000 2.568 346 Y HA 0.584 5.139 4.550 0.008 0.000 0.327 346 Y C -1.864 174.064 175.900 0.046 0.000 1.163 346 Y CA -2.545 55.580 58.100 0.041 0.000 1.219 346 Y CB 1.002 39.493 38.460 0.053 0.000 1.308 346 Y HN -0.053 nan 8.280 nan 0.000 0.503 347 P HA 0.004 nan 4.420 nan 0.000 0.267 347 P C 0.497 177.883 177.300 0.143 0.000 1.205 347 P CA 0.283 63.450 63.100 0.112 0.000 0.765 347 P CB 0.645 32.389 31.700 0.075 0.000 0.828 348 E N 2.314 122.598 120.200 0.140 0.000 2.147 348 E HA -0.259 4.096 4.350 0.008 0.000 0.199 348 E C 1.116 177.845 176.600 0.216 0.000 1.005 348 E CA 2.042 58.547 56.400 0.176 0.000 0.810 348 E CB -0.067 29.734 29.700 0.168 0.000 0.736 348 E HN 0.552 nan 8.360 nan 0.000 0.460 349 T N -1.975 112.696 114.554 0.195 0.000 3.129 349 T HA 0.052 4.407 4.350 0.008 0.000 0.251 349 T C 0.613 175.386 174.700 0.121 0.000 1.117 349 T CA 0.166 62.417 62.100 0.251 0.000 1.034 349 T CB -0.190 68.764 68.868 0.144 0.000 0.968 349 T HN -0.102 nan 8.240 nan 0.000 0.526 350 T N 2.630 117.200 114.554 0.027 0.000 2.866 350 T HA 0.376 4.731 4.350 0.008 0.000 0.293 350 T C 1.508 176.094 174.700 -0.191 0.000 1.005 350 T CA 0.831 62.829 62.100 -0.170 0.000 1.162 350 T CB -0.139 68.514 68.868 -0.359 0.000 0.968 350 T HN 0.771 nan 8.240 nan 0.000 0.530 351 G N 2.925 111.599 108.800 -0.210 0.000 2.187 351 G HA2 -0.254 3.711 3.960 0.008 0.000 0.261 351 G HA3 -0.254 3.711 3.960 0.008 0.000 0.261 351 G C 0.473 175.417 174.900 0.073 0.000 1.000 351 G CA 0.235 45.284 45.100 -0.086 0.000 0.718 351 G HN 0.725 nan 8.290 nan 0.000 0.519 352 L N -0.585 120.685 121.223 0.079 0.000 3.122 352 L HA 0.414 4.759 4.340 0.008 0.000 0.274 352 L C 1.537 178.557 176.870 0.251 0.000 1.222 352 L CA -0.177 54.762 54.840 0.165 0.000 1.028 352 L CB 0.446 42.530 42.059 0.043 0.000 1.386 352 L HN 0.177 nan 8.230 nan 0.000 0.578 353 L N -0.475 120.812 121.223 0.106 0.000 2.728 353 L HA 0.183 4.528 4.340 0.008 0.000 0.235 353 L C 0.147 177.093 176.870 0.126 0.000 1.197 353 L CA -0.447 54.484 54.840 0.151 0.000 0.992 353 L CB -0.626 41.479 42.059 0.076 0.000 1.263 353 L HN 0.281 nan 8.230 nan 0.000 0.484 354 H N 0.196 119.340 119.070 0.123 0.000 2.972 354 H HA 0.092 4.653 4.556 0.008 0.000 0.343 354 H C 0.358 175.806 175.328 0.199 0.000 1.054 354 H CA 0.380 56.496 56.048 0.114 0.000 1.412 354 H CB 0.356 30.156 29.762 0.063 0.000 1.385 354 H HN 0.081 nan 8.280 nan 0.000 0.600 355 Q N 3.003 122.962 119.800 0.265 0.000 2.230 355 Q HA 0.253 4.598 4.340 0.008 0.000 0.248 355 Q C -2.171 173.952 176.000 0.204 0.000 0.915 355 Q CA -2.047 53.892 55.803 0.228 0.000 0.900 355 Q CB 1.061 29.883 28.738 0.140 0.000 1.229 355 Q HN 0.531 nan 8.270 nan 0.000 0.439 356 P HA -0.088 nan 4.420 nan 0.000 0.263 356 P C -0.298 177.097 177.300 0.158 0.000 1.175 356 P CA -0.053 63.149 63.100 0.169 0.000 0.761 356 P CB 0.338 32.132 31.700 0.157 0.000 0.794 357 L N 4.941 126.240 121.223 0.127 0.000 2.648 357 L HA 0.342 4.687 4.340 0.008 0.000 0.238 357 L C -0.825 176.106 176.870 0.101 0.000 1.316 357 L CA -0.203 54.692 54.840 0.091 0.000 1.241 357 L CB -1.575 40.505 42.059 0.036 0.000 1.499 357 L HN 0.153 nan 8.230 nan 0.000 0.411 358 F N 3.501 123.476 119.950 0.041 0.000 2.436 358 F HA 0.677 5.207 4.527 0.005 0.000 0.340 358 F C -1.381 174.440 175.800 0.034 0.000 1.113 358 F CA -1.916 56.111 58.000 0.046 0.000 1.022 358 F CB 0.402 39.435 39.000 0.055 0.000 1.128 358 F HN 0.306 nan 8.300 nan 0.000 0.466 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 62.386 63.100 -1.190 0.000 0.800 359 P CB 0.000 31.211 31.700 -0.814 0.000 0.726