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 1g2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIXSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTSGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.758 174.900 -0.237 0.000 0.946 1 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 2 Y N 0.136 120.459 120.300 0.037 0.000 2.409 2 Y HA 0.713 5.260 4.550 -0.005 0.000 0.339 2 Y C 0.429 176.375 175.900 0.077 0.000 1.033 2 Y CA -0.475 57.653 58.100 0.046 0.000 1.094 2 Y CB 2.629 41.117 38.460 0.046 0.000 1.210 2 Y HN 0.389 nan 8.280 nan 0.000 0.456 3 T N 3.940 118.620 114.554 0.209 0.000 2.841 3 T HA 0.324 4.671 4.350 -0.005 0.000 0.283 3 T C -1.202 173.634 174.700 0.228 0.000 1.000 3 T CA -0.656 61.563 62.100 0.198 0.000 0.977 3 T CB 1.092 70.013 68.868 0.088 0.000 0.979 3 T HN 0.414 nan 8.240 nan 0.000 0.446 4 L N 3.972 125.334 121.223 0.231 0.000 2.369 4 L HA 0.514 4.851 4.340 -0.005 0.000 0.279 4 L C -1.346 175.706 176.870 0.303 0.000 1.108 4 L CA -0.334 54.625 54.840 0.199 0.000 0.852 4 L CB -0.098 42.032 42.059 0.118 0.000 1.169 4 L HN 0.729 nan 8.230 nan 0.000 0.452 5 W N 8.124 129.458 121.300 0.058 0.000 2.393 5 W HA 0.371 5.028 4.660 -0.005 0.000 0.315 5 W C 0.357 176.907 176.519 0.052 0.000 1.009 5 W CA -0.587 56.794 57.345 0.060 0.000 1.313 5 W CB 0.304 29.793 29.460 0.047 0.000 1.269 5 W HN 0.820 nan 8.180 nan 0.000 0.420 6 N N 2.139 120.898 118.700 0.098 0.000 2.639 6 N HA -0.309 4.428 4.740 -0.005 0.000 0.188 6 N C 0.475 176.032 175.510 0.079 0.000 0.541 6 N CA 2.467 55.507 53.050 -0.016 0.000 1.646 6 N CB -1.203 37.112 38.487 -0.288 0.000 1.456 6 N HN 0.663 nan 8.380 nan 0.000 0.391 7 D N 2.253 122.639 120.400 -0.023 0.000 2.571 7 D HA 0.176 4.813 4.640 -0.005 0.000 0.239 7 D C -0.314 175.902 176.300 -0.140 0.000 1.267 7 D CA 0.257 54.187 54.000 -0.117 0.000 0.823 7 D CB 0.201 40.927 40.800 -0.123 0.000 1.056 7 D HN 0.523 nan 8.370 nan 0.000 0.494 8 Q N -0.010 119.753 119.800 -0.062 0.000 2.418 8 Q HA 0.418 4.755 4.340 -0.005 0.000 0.282 8 Q C -0.878 175.165 176.000 0.071 0.000 1.044 8 Q CA -0.967 54.825 55.803 -0.018 0.000 0.813 8 Q CB 2.578 31.310 28.738 -0.011 0.000 1.428 8 Q HN 0.038 nan 8.270 nan 0.000 0.402 9 I N 2.483 123.096 120.570 0.073 0.000 2.331 9 I HA 0.447 4.614 4.170 -0.005 0.000 0.292 9 I C 0.242 176.488 176.117 0.215 0.000 0.998 9 I CA -0.517 60.865 61.300 0.137 0.000 1.267 9 I CB 0.674 38.714 38.000 0.067 0.000 1.386 9 I HN 0.480 nan 8.210 nan 0.000 0.476 10 V N 3.297 123.378 119.914 0.279 0.000 3.160 10 V HA 0.577 4.694 4.120 -0.005 0.000 0.310 10 V C -0.241 175.952 176.094 0.166 0.000 1.181 10 V CA -1.326 61.130 62.300 0.260 0.000 1.047 10 V CB 2.066 34.034 31.823 0.243 0.000 1.068 10 V HN 0.597 nan 8.190 nan 0.000 0.441 11 K N 1.492 121.888 120.400 -0.006 0.000 2.368 11 K HA 0.162 4.479 4.320 -0.005 0.000 0.282 11 K C 0.491 176.996 176.600 -0.157 0.000 1.035 11 K CA -0.024 56.110 56.287 -0.254 0.000 0.973 11 K CB 0.568 32.906 32.500 -0.271 0.000 0.957 11 K HN 0.764 nan 8.250 nan 0.000 0.474 12 D N 2.887 123.178 120.400 -0.181 0.000 2.200 12 D HA -0.294 4.343 4.640 -0.005 0.000 0.192 12 D C 1.522 177.708 176.300 -0.191 0.000 1.008 12 D CA 1.975 55.874 54.000 -0.169 0.000 0.872 12 D CB 0.006 40.705 40.800 -0.169 0.000 0.923 12 D HN 0.752 nan 8.370 nan 0.000 0.447 13 E N 0.961 121.060 120.200 -0.167 0.000 2.273 13 E HA -0.225 4.122 4.350 -0.005 0.000 0.198 13 E C 1.388 177.899 176.600 -0.149 0.000 1.002 13 E CA 1.120 57.431 56.400 -0.149 0.000 0.828 13 E CB -0.409 29.220 29.700 -0.118 0.000 0.747 13 E HN 0.435 nan 8.360 nan 0.000 0.491 14 E N 0.946 121.063 120.200 -0.139 0.000 2.442 14 E HA 0.062 4.409 4.350 -0.005 0.000 0.195 14 E C 0.090 176.499 176.600 -0.318 0.000 1.030 14 E CA -0.021 56.314 56.400 -0.109 0.000 0.869 14 E CB 0.588 30.306 29.700 0.029 0.000 0.857 14 E HN 0.039 nan 8.360 nan 0.000 0.505 15 V N 2.366 121.962 119.914 -0.530 0.000 2.585 15 V HA 0.020 4.138 4.120 -0.005 0.000 0.296 15 V C 0.141 175.745 176.094 -0.816 0.000 1.035 15 V CA 0.377 62.014 62.300 -1.106 0.000 1.084 15 V CB 0.700 32.016 31.823 -0.845 0.000 0.953 15 V HN 0.050 nan 8.190 nan 0.000 0.483 16 K N 5.545 125.387 120.400 -0.930 0.000 2.545 16 K HA 0.500 4.817 4.320 -0.005 0.000 0.252 16 K C -1.328 175.161 176.600 -0.186 0.000 0.948 16 K CA -0.695 55.379 56.287 -0.354 0.000 0.827 16 K CB 1.109 33.542 32.500 -0.112 0.000 1.128 16 K HN 0.472 nan 8.250 nan 0.000 0.429 17 I N 3.080 123.540 120.570 -0.184 0.000 2.336 17 I HA 0.169 4.336 4.170 -0.005 0.000 0.292 17 I C 0.180 176.240 176.117 -0.096 0.000 0.991 17 I CA -0.564 60.668 61.300 -0.113 0.000 1.227 17 I CB 1.217 39.096 38.000 -0.201 0.000 1.366 17 I HN 0.760 nan 8.210 nan 0.000 0.466 18 D N 4.340 124.729 120.400 -0.019 0.000 2.304 18 D HA 0.125 4.762 4.640 -0.005 0.000 0.247 18 D C 1.294 177.582 176.300 -0.021 0.000 1.089 18 D CA -0.343 53.653 54.000 -0.006 0.000 0.910 18 D CB 1.178 42.005 40.800 0.045 0.000 1.199 18 D HN 0.568 nan 8.370 nan 0.000 0.426 19 K N 1.366 121.772 120.400 0.009 0.000 2.360 19 K HA -0.093 4.224 4.320 -0.005 0.000 0.201 19 K C 0.545 177.234 176.600 0.147 0.000 1.046 19 K CA 1.181 57.529 56.287 0.101 0.000 0.945 19 K CB 0.122 32.678 32.500 0.094 0.000 0.750 19 K HN 0.432 nan 8.250 nan 0.000 0.464 20 E N 1.603 121.853 120.200 0.082 0.000 2.496 20 E HA 0.021 4.368 4.350 -0.005 0.000 0.200 20 E C -0.709 175.943 176.600 0.087 0.000 1.016 20 E CA -0.332 56.108 56.400 0.067 0.000 0.962 20 E CB 0.315 30.049 29.700 0.056 0.000 1.071 20 E HN 0.263 nan 8.360 nan 0.000 0.457 21 D N 1.188 121.649 120.400 0.102 0.000 2.417 21 D HA 0.005 4.642 4.640 -0.005 0.000 0.250 21 D C 0.870 177.248 176.300 0.131 0.000 1.166 21 D CA 0.164 54.229 54.000 0.109 0.000 0.881 21 D CB 0.789 41.645 40.800 0.094 0.000 1.164 21 D HN 0.054 nan 8.370 nan 0.000 0.467 22 R N 2.281 122.874 120.500 0.155 0.000 2.241 22 R HA -0.065 4.272 4.340 -0.005 0.000 0.224 22 R C 1.973 178.392 176.300 0.198 0.000 1.101 22 R CA 1.003 57.249 56.100 0.242 0.000 0.995 22 R CB -0.015 30.455 30.300 0.283 0.000 0.870 22 R HN 0.522 nan 8.270 nan 0.000 0.463 23 G N -0.487 108.404 108.800 0.152 0.000 2.448 23 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.218 23 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.218 23 G C 1.016 176.005 174.900 0.149 0.000 1.135 23 G CA 0.149 45.334 45.100 0.140 0.000 0.784 23 G HN 0.295 nan 8.290 nan 0.000 0.543 24 Y N 0.531 120.813 120.300 -0.030 0.000 2.490 24 Y HA 0.216 4.763 4.550 -0.005 0.000 0.285 24 Y C 2.626 178.427 175.900 -0.165 0.000 1.117 24 Y CA 0.853 58.906 58.100 -0.078 0.000 1.262 24 Y CB 0.425 38.845 38.460 -0.067 0.000 1.043 24 Y HN 0.261 nan 8.280 nan 0.000 0.553 25 Q N -2.341 117.304 119.800 -0.258 0.000 2.378 25 Q HA 0.117 4.454 4.340 -0.005 0.000 0.229 25 Q C 0.341 175.845 176.000 -0.825 0.000 0.882 25 Q CA 0.503 55.913 55.803 -0.656 0.000 0.936 25 Q CB 0.460 28.674 28.738 -0.874 0.000 1.092 25 Q HN 0.425 nan 8.270 nan 0.000 0.535 26 F N -1.280 118.619 119.950 -0.084 0.000 2.798 26 F HA 0.348 4.872 4.527 -0.005 0.000 0.328 26 F C 1.135 176.889 175.800 -0.077 0.000 1.098 26 F CA 0.184 58.130 58.000 -0.089 0.000 1.172 26 F CB 0.979 39.933 39.000 -0.077 0.000 1.072 26 F HN 0.024 nan 8.300 nan 0.000 0.555 27 G N 1.308 110.154 108.800 0.076 0.000 2.225 27 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.267 27 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.267 27 G C -0.024 174.917 174.900 0.067 0.000 1.024 27 G CA 0.517 45.642 45.100 0.040 0.000 0.784 27 G HN 0.349 nan 8.290 nan 0.000 0.507 28 D N 0.725 121.204 120.400 0.133 0.000 2.545 28 D HA 0.516 5.153 4.640 -0.005 0.000 0.227 28 D C 0.869 177.214 176.300 0.075 0.000 1.150 28 D CA 1.206 55.270 54.000 0.106 0.000 1.046 28 D CB -0.476 40.410 40.800 0.143 0.000 1.098 28 D HN 0.842 nan 8.370 nan 0.000 0.502 29 G N -0.177 108.668 108.800 0.074 0.000 2.495 29 G HA2 0.504 4.462 3.960 -0.005 0.000 0.294 29 G HA3 0.504 4.462 3.960 -0.005 0.000 0.294 29 G C -1.172 173.790 174.900 0.104 0.000 1.397 29 G CA -0.200 44.946 45.100 0.076 0.000 0.790 29 G HN 0.455 nan 8.290 nan 0.000 0.486 30 V N -1.963 118.008 119.914 0.094 0.000 3.102 30 V HA 0.988 5.105 4.120 -0.005 0.000 0.312 30 V C -0.682 175.481 176.094 0.115 0.000 1.135 30 V CA -1.086 61.270 62.300 0.093 0.000 1.022 30 V CB 1.305 33.126 31.823 -0.003 0.000 1.056 30 V HN 1.886 nan 8.190 nan 0.000 0.436 31 Y N -0.933 119.301 120.300 -0.109 0.000 2.689 31 Y HA 0.975 5.522 4.550 -0.005 0.000 0.333 31 Y C -1.045 174.630 175.900 -0.375 0.000 1.190 31 Y CA -0.961 56.970 58.100 -0.282 0.000 1.063 31 Y CB 1.632 39.953 38.460 -0.232 0.000 1.294 31 Y HN 0.701 nan 8.280 nan 0.000 0.466 32 E N 0.362 120.155 120.200 -0.679 0.000 2.413 32 E HA 0.646 4.993 4.350 -0.005 0.000 0.277 32 E C -1.825 174.426 176.600 -0.583 0.000 0.958 32 E CA -0.838 55.129 56.400 -0.722 0.000 0.779 32 E CB 2.944 32.084 29.700 -0.934 0.000 1.278 32 E HN 0.585 nan 8.360 nan 0.000 0.456 33 V N 1.285 121.025 119.914 -0.290 0.000 2.577 33 V HA 0.460 4.577 4.120 -0.005 0.000 0.303 33 V C -0.556 175.351 176.094 -0.312 0.000 1.042 33 V CA -0.788 61.426 62.300 -0.143 0.000 0.872 33 V CB 2.024 33.836 31.823 -0.017 0.000 0.998 33 V HN 0.397 nan 8.190 nan 0.000 0.423 34 V N 4.047 123.883 119.914 -0.130 0.000 2.540 34 V HA 0.528 4.645 4.120 -0.005 0.000 0.302 34 V C -0.154 175.943 176.094 0.005 0.000 1.035 34 V CA -1.028 61.149 62.300 -0.206 0.000 0.873 34 V CB 2.105 33.915 31.823 -0.021 0.000 0.992 34 V HN 0.830 nan 8.190 nan 0.000 0.428 35 K N 3.391 123.805 120.400 0.023 0.000 2.205 35 K HA 0.588 4.906 4.320 -0.005 0.000 0.279 35 K C -1.058 175.479 176.600 -0.105 0.000 1.027 35 K CA -0.133 56.132 56.287 -0.037 0.000 0.932 35 K CB 1.422 33.874 32.500 -0.081 0.000 1.032 35 K HN 0.425 nan 8.250 nan 0.000 0.466 36 V N 5.863 125.653 119.914 -0.207 0.000 2.378 36 V HA 0.325 4.442 4.120 -0.005 0.000 0.288 36 V C -1.242 174.706 176.094 -0.243 0.000 1.016 36 V CA -0.753 61.467 62.300 -0.134 0.000 0.840 36 V CB 0.784 32.578 31.823 -0.048 0.000 0.994 36 V HN 0.620 nan 8.190 nan 0.000 0.431 37 Y N 4.216 124.546 120.300 0.050 0.000 2.369 37 Y HA 0.412 4.959 4.550 -0.005 0.000 0.337 37 Y C 1.053 176.961 175.900 0.013 0.000 0.961 37 Y CA -1.056 57.054 58.100 0.016 0.000 1.186 37 Y CB 0.797 39.241 38.460 -0.027 0.000 1.139 37 Y HN 0.735 nan 8.280 nan 0.000 0.494 38 N N 3.008 121.793 118.700 0.142 0.000 2.705 38 N HA -0.229 4.508 4.740 -0.005 0.000 0.255 38 N C 1.133 176.684 175.510 0.068 0.000 1.008 38 N CA 1.381 54.483 53.050 0.087 0.000 0.742 38 N CB -0.926 37.609 38.487 0.081 0.000 0.906 38 N HN 1.189 nan 8.380 nan 0.000 0.541 39 G N -1.223 107.607 108.800 0.050 0.000 2.234 39 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.260 39 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.260 39 G C -0.194 174.725 174.900 0.032 0.000 0.987 39 G CA 0.595 45.713 45.100 0.031 0.000 0.625 39 G HN 0.452 nan 8.290 nan 0.000 0.532 40 E N 0.651 120.897 120.200 0.077 0.000 2.156 40 E HA 0.526 4.874 4.350 -0.005 0.000 0.279 40 E C 0.659 177.341 176.600 0.136 0.000 0.965 40 E CA -0.499 55.961 56.400 0.099 0.000 0.789 40 E CB 0.938 30.717 29.700 0.133 0.000 1.098 40 E HN 0.434 nan 8.360 nan 0.000 0.397 41 M N 2.702 122.361 119.600 0.099 0.000 2.200 41 M HA 0.195 4.672 4.480 -0.005 0.000 0.355 41 M C -0.052 176.403 176.300 0.257 0.000 1.283 41 M CA -0.416 54.959 55.300 0.126 0.000 1.124 41 M CB 0.339 32.962 32.600 0.039 0.000 1.625 41 M HN 0.331 nan 8.290 nan 0.000 0.463 42 F N 3.637 123.670 119.950 0.139 0.000 2.411 42 F HA 0.218 4.742 4.527 -0.005 0.000 0.350 42 F C 0.843 176.759 175.800 0.194 0.000 1.114 42 F CA -0.466 57.651 58.000 0.196 0.000 1.135 42 F CB 0.531 39.733 39.000 0.337 0.000 1.120 42 F HN 0.849 nan 8.300 nan 0.000 0.495 43 T N 1.908 116.244 114.554 -0.364 0.000 3.708 43 T HA -0.238 4.109 4.350 -0.005 0.000 0.375 43 T C 0.956 175.654 174.700 -0.003 0.000 0.763 43 T CA 0.696 62.612 62.100 -0.307 0.000 1.915 43 T CB -2.576 65.968 68.868 -0.539 0.000 1.783 43 T HN 0.778 nan 8.240 nan 0.000 0.734 44 V N 0.828 120.749 119.914 0.011 0.000 2.407 44 V HA -0.212 3.905 4.120 -0.005 0.000 0.248 44 V C 2.484 178.551 176.094 -0.045 0.000 1.055 44 V CA 2.337 64.641 62.300 0.007 0.000 1.049 44 V CB -0.422 31.325 31.823 -0.128 0.000 0.662 44 V HN 0.793 nan 8.190 nan 0.000 0.455 45 N N 0.269 118.914 118.700 -0.093 0.000 2.120 45 N HA -0.187 4.551 4.740 -0.005 0.000 0.188 45 N C 1.718 177.190 175.510 -0.064 0.000 1.024 45 N CA 1.872 54.871 53.050 -0.085 0.000 0.852 45 N CB -0.266 38.190 38.487 -0.052 0.000 1.003 45 N HN 0.604 nan 8.380 nan 0.000 0.424 46 E N 0.126 120.279 120.200 -0.079 0.000 2.072 46 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 46 E C 1.908 178.421 176.600 -0.146 0.000 0.985 46 E CA 0.850 57.172 56.400 -0.131 0.000 0.801 46 E CB -0.195 29.385 29.700 -0.200 0.000 0.750 46 E HN 0.483 nan 8.360 nan 0.000 0.452 47 H N -0.242 118.807 119.070 -0.036 0.000 2.389 47 H HA 0.006 4.559 4.556 -0.005 0.000 0.299 47 H C 2.183 177.528 175.328 0.028 0.000 1.081 47 H CA 1.134 57.181 56.048 -0.001 0.000 1.345 47 H CB 0.002 29.803 29.762 0.064 0.000 1.393 47 H HN 0.187 nan 8.280 nan 0.000 0.520 48 I N 0.772 121.424 120.570 0.136 0.000 2.252 48 I HA -0.228 3.940 4.170 -0.005 0.000 0.245 48 I C 1.983 178.120 176.117 0.033 0.000 1.102 48 I CA 1.053 62.388 61.300 0.058 0.000 1.385 48 I CB -0.145 37.823 38.000 -0.053 0.000 1.064 48 I HN 0.065 nan 8.210 nan 0.000 0.414 49 D N 0.553 120.932 120.400 -0.035 0.000 2.149 49 D HA -0.201 4.436 4.640 -0.005 0.000 0.198 49 D C 2.216 178.524 176.300 0.014 0.000 0.990 49 D CA 1.113 55.086 54.000 -0.045 0.000 0.839 49 D CB -0.242 40.518 40.800 -0.067 0.000 0.948 49 D HN 0.253 nan 8.370 nan 0.000 0.460 50 R N -0.042 120.450 120.500 -0.013 0.000 2.119 50 R HA -0.039 4.298 4.340 -0.005 0.000 0.222 50 R C 2.240 178.528 176.300 -0.019 0.000 1.088 50 R CA 0.287 56.367 56.100 -0.033 0.000 0.984 50 R CB -0.199 30.047 30.300 -0.091 0.000 0.884 50 R HN 0.092 nan 8.270 nan 0.000 0.447 51 L N -0.005 121.222 121.223 0.006 0.000 2.017 51 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 51 L C 1.597 178.447 176.870 -0.034 0.000 1.073 51 L CA 1.775 56.587 54.840 -0.047 0.000 0.745 51 L CB -0.537 41.493 42.059 -0.048 0.000 0.894 51 L HN 0.141 nan 8.230 nan 0.000 0.432 52 Y N -0.282 119.953 120.300 -0.108 0.000 2.224 52 Y HA -0.162 4.385 4.550 -0.005 0.000 0.289 52 Y C 2.526 178.396 175.900 -0.051 0.000 1.146 52 Y CA 1.275 59.330 58.100 -0.075 0.000 1.182 52 Y CB -1.031 37.390 38.460 -0.065 0.000 0.983 52 Y HN 0.327 nan 8.280 nan 0.000 0.524 53 A N -1.027 121.850 122.820 0.095 0.000 1.873 53 A HA -0.155 4.162 4.320 -0.005 0.000 0.215 53 A C 2.464 180.053 177.584 0.007 0.000 1.186 53 A CA 1.845 53.905 52.037 0.039 0.000 0.616 53 A CB -1.009 18.000 19.000 0.014 0.000 0.823 53 A HN 0.357 nan 8.150 nan 0.000 0.442 54 S N -0.112 115.579 115.700 -0.015 0.000 2.359 54 S HA -0.093 4.374 4.470 -0.005 0.000 0.224 54 S C 2.338 176.930 174.600 -0.014 0.000 1.035 54 S CA 1.327 59.514 58.200 -0.020 0.000 1.018 54 S CB -0.513 62.655 63.200 -0.054 0.000 0.876 54 S HN 0.800 nan 8.310 nan 0.000 0.448 55 A N 1.178 123.969 122.820 -0.049 0.000 1.908 55 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 55 A C 2.027 179.587 177.584 -0.041 0.000 1.181 55 A CA 1.872 53.867 52.037 -0.071 0.000 0.627 55 A CB -0.657 18.247 19.000 -0.160 0.000 0.818 55 A HN 0.622 nan 8.150 nan 0.000 0.445 56 E N -0.043 120.147 120.200 -0.018 0.000 2.077 56 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 56 E C 1.853 178.467 176.600 0.024 0.000 0.989 56 E CA 1.388 57.793 56.400 0.009 0.000 0.800 56 E CB -0.125 29.593 29.700 0.029 0.000 0.746 56 E HN 0.610 nan 8.360 nan 0.000 0.452 57 K N 0.262 120.677 120.400 0.024 0.000 2.281 57 K HA -0.119 4.198 4.320 -0.005 0.000 0.203 57 K C 1.821 178.463 176.600 0.070 0.000 1.046 57 K CA 1.337 57.646 56.287 0.036 0.000 0.938 57 K CB -0.170 32.344 32.500 0.023 0.000 0.737 57 K HN 0.447 nan 8.250 nan 0.000 0.458 58 I N -3.292 117.320 120.570 0.070 0.000 3.936 58 I HA 0.252 4.419 4.170 -0.005 0.000 0.330 58 I C -0.657 175.492 176.117 0.054 0.000 1.509 58 I CA -0.667 60.698 61.300 0.108 0.000 1.126 58 I CB 0.362 38.429 38.000 0.113 0.000 1.115 58 I HN -0.077 nan 8.210 nan 0.000 0.424 59 R N 1.402 121.928 120.500 0.043 0.000 3.422 59 R HA -0.079 4.258 4.340 -0.005 0.000 0.267 59 R C -0.589 175.633 176.300 -0.130 0.000 1.074 59 R CA 0.579 56.686 56.100 0.011 0.000 0.718 59 R CB -1.807 28.603 30.300 0.183 0.000 1.157 59 R HN 0.557 nan 8.270 nan 0.000 0.440 60 I N 0.183 120.674 120.570 -0.132 0.000 2.359 60 I HA 0.167 4.334 4.170 -0.005 0.000 0.294 60 I C 0.658 176.701 176.117 -0.124 0.000 0.987 60 I CA -0.375 60.826 61.300 -0.164 0.000 1.225 60 I CB 1.969 39.878 38.000 -0.152 0.000 1.366 60 I HN -0.054 nan 8.210 nan 0.000 0.466 61 T N 7.121 121.607 114.554 -0.113 0.000 2.770 61 T HA 0.457 4.804 4.350 -0.005 0.000 0.297 61 T C 0.198 174.817 174.700 -0.135 0.000 0.997 61 T CA -0.371 61.674 62.100 -0.093 0.000 0.949 61 T CB 0.254 69.095 68.868 -0.045 0.000 0.941 61 T HN 0.266 nan 8.240 nan 0.000 0.457 62 I N 6.716 127.159 120.570 -0.212 0.000 2.587 62 I HA 0.085 4.252 4.170 -0.005 0.000 0.284 62 I C -0.594 175.390 176.117 -0.222 0.000 1.134 62 I CA -1.653 59.465 61.300 -0.302 0.000 1.410 62 I CB 0.959 38.619 38.000 -0.566 0.000 1.392 62 I HN 0.467 nan 8.210 nan 0.000 0.545 63 P HA -0.178 nan 4.420 nan 0.000 0.223 63 P C -0.631 176.675 177.300 0.010 0.000 1.140 63 P CA 1.599 64.620 63.100 -0.130 0.000 0.783 63 P CB -0.161 31.477 31.700 -0.102 0.000 0.759 64 Y N -3.353 117.029 120.300 0.137 0.000 2.655 64 Y HA 0.554 5.101 4.550 -0.005 0.000 0.336 64 Y C 0.353 176.419 175.900 0.277 0.000 1.154 64 Y CA -1.833 56.363 58.100 0.160 0.000 1.055 64 Y CB -0.232 38.292 38.460 0.106 0.000 1.295 64 Y HN -0.271 nan 8.280 nan 0.000 0.465 65 T N -1.445 113.376 114.554 0.444 0.000 2.795 65 T HA 0.187 4.534 4.350 -0.005 0.000 0.314 65 T C 0.608 175.529 174.700 0.369 0.000 1.069 65 T CA -0.208 62.081 62.100 0.316 0.000 1.071 65 T CB 0.772 69.741 68.868 0.169 0.000 0.988 65 T HN 0.817 nan 8.240 nan 0.000 0.543 66 K N 0.538 120.984 120.400 0.075 0.000 2.148 66 K HA -0.097 4.220 4.320 -0.005 0.000 0.204 66 K C 1.968 178.668 176.600 0.166 0.000 1.050 66 K CA 1.488 57.755 56.287 -0.032 0.000 0.942 66 K CB -0.122 32.163 32.500 -0.359 0.000 0.724 66 K HN 0.617 nan 8.250 nan 0.000 0.446 67 D N 1.151 121.623 120.400 0.120 0.000 2.104 67 D HA -0.180 4.457 4.640 -0.005 0.000 0.194 67 D C 1.876 178.252 176.300 0.126 0.000 0.994 67 D CA 1.259 55.326 54.000 0.111 0.000 0.830 67 D CB 0.014 40.841 40.800 0.045 0.000 0.959 67 D HN 0.014 nan 8.370 nan 0.000 0.452 68 K N 0.570 121.050 120.400 0.133 0.000 2.097 68 K HA -0.125 4.192 4.320 -0.005 0.000 0.205 68 K C 1.916 178.557 176.600 0.070 0.000 1.050 68 K CA 0.643 56.949 56.287 0.032 0.000 0.938 68 K CB -0.733 31.735 32.500 -0.054 0.000 0.718 68 K HN 0.004 nan 8.250 nan 0.000 0.442 69 F N 0.803 120.864 119.950 0.185 0.000 2.134 69 F HA -0.143 4.382 4.527 -0.004 0.000 0.299 69 F C 2.337 178.229 175.800 0.153 0.000 1.097 69 F CA 2.132 60.283 58.000 0.252 0.000 1.264 69 F CB -0.567 38.679 39.000 0.411 0.000 1.001 69 F HN 0.354 nan 8.300 nan 0.000 0.479 70 H N -0.843 118.409 119.070 0.304 0.000 2.353 70 H HA -0.180 4.373 4.556 -0.005 0.000 0.300 70 H C 2.255 177.670 175.328 0.146 0.000 1.090 70 H CA 1.603 57.772 56.048 0.201 0.000 1.327 70 H CB 0.054 29.896 29.762 0.134 0.000 1.383 70 H HN 0.360 nan 8.280 nan 0.000 0.508 71 Q N 0.266 120.142 119.800 0.127 0.000 2.084 71 Q HA -0.140 4.197 4.340 -0.005 0.000 0.202 71 Q C 2.603 178.621 176.000 0.030 0.000 0.978 71 Q CA 1.434 57.227 55.803 -0.018 0.000 0.844 71 Q CB 0.091 28.773 28.738 -0.093 0.000 0.898 71 Q HN 0.520 nan 8.270 nan 0.000 0.426 72 L N 0.292 121.499 121.223 -0.027 0.000 2.083 72 L HA -0.218 4.119 4.340 -0.005 0.000 0.209 72 L C 2.263 179.121 176.870 -0.021 0.000 1.083 72 L CA 0.900 55.688 54.840 -0.088 0.000 0.752 72 L CB -0.392 41.520 42.059 -0.245 0.000 0.899 72 L HN 0.294 nan 8.230 nan 0.000 0.433 73 L N -1.334 119.917 121.223 0.046 0.000 2.056 73 L HA -0.242 4.096 4.340 -0.005 0.000 0.207 73 L C 2.581 179.501 176.870 0.084 0.000 1.078 73 L CA 1.213 56.077 54.840 0.040 0.000 0.749 73 L CB -0.694 41.393 42.059 0.047 0.000 0.901 73 L HN 0.263 nan 8.230 nan 0.000 0.433 74 H N -0.078 119.037 119.070 0.075 0.000 2.319 74 H HA -0.197 4.356 4.556 -0.005 0.000 0.299 74 H C 2.300 177.630 175.328 0.004 0.000 1.092 74 H CA 1.861 57.940 56.048 0.052 0.000 1.302 74 H CB 0.091 29.866 29.762 0.022 0.000 1.373 74 H HN 0.265 nan 8.280 nan 0.000 0.497 75 E N -0.400 119.864 120.200 0.107 0.000 2.085 75 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 75 E C 2.101 178.694 176.600 -0.011 0.000 0.994 75 E CA 0.931 57.341 56.400 0.017 0.000 0.801 75 E CB -0.130 29.557 29.700 -0.021 0.000 0.743 75 E HN 0.212 nan 8.360 nan 0.000 0.453 76 L N 0.485 121.712 121.223 0.007 0.000 2.042 76 L HA -0.185 4.152 4.340 -0.005 0.000 0.210 76 L C 2.225 179.108 176.870 0.022 0.000 1.076 76 L CA 1.371 56.226 54.840 0.024 0.000 0.749 76 L CB -0.361 41.722 42.059 0.041 0.000 0.893 76 L HN -0.032 nan 8.230 nan 0.000 0.432 77 V N -0.619 119.297 119.914 0.003 0.000 2.358 77 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 77 V C 2.463 178.552 176.094 -0.008 0.000 1.047 77 V CA 1.966 64.260 62.300 -0.009 0.000 1.035 77 V CB -0.581 31.210 31.823 -0.053 0.000 0.658 77 V HN 0.486 nan 8.190 nan 0.000 0.452 78 E N -0.020 120.172 120.200 -0.014 0.000 2.047 78 E HA -0.206 4.141 4.350 -0.005 0.000 0.191 78 E C 2.315 178.888 176.600 -0.044 0.000 0.987 78 E CA 1.124 57.513 56.400 -0.018 0.000 0.799 78 E CB -0.141 29.553 29.700 -0.010 0.000 0.752 78 E HN 0.535 nan 8.360 nan 0.000 0.449 79 K N 0.476 120.820 120.400 -0.094 0.000 2.209 79 K HA -0.058 4.259 4.320 -0.005 0.000 0.204 79 K C 1.483 178.056 176.600 -0.046 0.000 1.048 79 K CA 0.753 56.919 56.287 -0.203 0.000 0.940 79 K CB 0.030 32.245 32.500 -0.475 0.000 0.729 79 K HN 0.063 nan 8.250 nan 0.000 0.451 80 N N 1.064 119.790 118.700 0.043 0.000 2.336 80 N HA -0.031 4.706 4.740 -0.005 0.000 0.189 80 N C -0.689 174.859 175.510 0.064 0.000 1.113 80 N CA 0.326 53.444 53.050 0.113 0.000 0.858 80 N CB 0.558 39.117 38.487 0.120 0.000 0.970 80 N HN 0.158 nan 8.380 nan 0.000 0.471 81 E N 0.505 120.725 120.200 0.032 0.000 2.297 81 E HA -0.221 4.126 4.350 -0.005 0.000 0.228 81 E C -0.595 176.018 176.600 0.022 0.000 1.213 81 E CA 0.036 56.450 56.400 0.023 0.000 0.712 81 E CB -1.457 28.260 29.700 0.029 0.000 1.202 81 E HN 0.194 nan 8.360 nan 0.000 0.376 82 L N 0.948 122.181 121.223 0.015 0.000 2.410 82 L HA 0.136 4.474 4.340 -0.005 0.000 0.273 82 L C 1.029 177.901 176.870 0.004 0.000 1.144 82 L CA 0.516 55.359 54.840 0.006 0.000 0.863 82 L CB 0.837 42.894 42.059 -0.004 0.000 1.140 82 L HN 0.169 nan 8.230 nan 0.000 0.463 83 N N 2.366 121.070 118.700 0.006 0.000 2.433 83 N HA 0.101 4.838 4.740 -0.005 0.000 0.213 83 N C -0.445 175.072 175.510 0.012 0.000 1.032 83 N CA 0.655 53.714 53.050 0.015 0.000 1.047 83 N CB 0.556 39.056 38.487 0.020 0.000 1.293 83 N HN 0.657 nan 8.380 nan 0.000 0.524 84 T N 0.257 114.814 114.554 0.005 0.000 2.812 84 T HA 0.695 5.042 4.350 -0.005 0.000 0.282 84 T C -0.100 174.576 174.700 -0.040 0.000 0.990 84 T CA -0.280 61.813 62.100 -0.012 0.000 0.960 84 T CB 1.596 70.484 68.868 0.034 0.000 0.948 84 T HN 0.573 nan 8.240 nan 0.000 0.438 85 G N 2.112 110.863 108.800 -0.082 0.000 2.566 85 G HA2 0.387 4.345 3.960 -0.005 0.000 0.138 85 G HA3 0.387 4.345 3.960 -0.005 0.000 0.138 85 G C -1.536 173.342 174.900 -0.037 0.000 1.133 85 G CA -0.611 44.444 45.100 -0.075 0.000 1.037 85 G HN 1.003 nan 8.290 nan 0.000 0.491 86 H N -0.996 118.054 119.070 -0.035 0.000 3.017 86 H HA 0.680 5.233 4.556 -0.005 0.000 0.346 86 H C -1.633 173.701 175.328 0.010 0.000 1.286 86 H CA -0.920 55.114 56.048 -0.023 0.000 1.120 86 H CB 1.482 31.237 29.762 -0.012 0.000 1.860 86 H HN 0.559 nan 8.280 nan 0.000 0.542 87 I N 1.911 122.618 120.570 0.230 0.000 2.377 87 I HA 0.230 4.397 4.170 -0.005 0.000 0.293 87 I C -1.101 175.236 176.117 0.367 0.000 0.987 87 I CA -0.955 60.480 61.300 0.226 0.000 1.185 87 I CB 1.498 39.629 38.000 0.219 0.000 1.341 87 I HN 0.460 nan 8.210 nan 0.000 0.455 88 Y N 8.186 128.558 120.300 0.120 0.000 2.364 88 Y HA 0.702 5.249 4.550 -0.005 0.000 0.340 88 Y C -1.328 174.722 175.900 0.251 0.000 0.975 88 Y CA -1.176 56.947 58.100 0.038 0.000 1.089 88 Y CB 1.273 39.565 38.460 -0.279 0.000 1.192 88 Y HN 0.428 nan 8.280 nan 0.000 0.454 89 F N 3.587 123.150 119.950 -0.645 0.000 2.628 89 F HA 0.646 5.170 4.527 -0.005 0.000 0.309 89 F C -1.607 173.981 175.800 -0.352 0.000 1.108 89 F CA -1.045 56.772 58.000 -0.306 0.000 0.971 89 F CB 1.280 40.338 39.000 0.097 0.000 1.279 89 F HN 0.588 nan 8.300 nan 0.000 0.441 90 Q N 1.092 120.909 119.800 0.029 0.000 2.544 90 Q HA 0.917 5.254 4.340 -0.005 0.000 0.291 90 Q C -2.218 173.897 176.000 0.193 0.000 1.068 90 Q CA -1.347 54.497 55.803 0.067 0.000 0.785 90 Q CB 3.070 31.871 28.738 0.104 0.000 1.481 90 Q HN 0.655 nan 8.270 nan 0.000 0.430 91 V N 1.147 121.144 119.914 0.138 0.000 2.623 91 V HA 0.562 4.679 4.120 -0.005 0.000 0.304 91 V C -0.416 175.723 176.094 0.074 0.000 1.054 91 V CA -0.313 62.052 62.300 0.107 0.000 0.882 91 V CB 1.629 33.480 31.823 0.048 0.000 1.002 91 V HN 1.004 nan 8.190 nan 0.000 0.424 92 T N 1.000 115.600 114.554 0.076 0.000 2.950 92 T HA 0.467 4.814 4.350 -0.005 0.000 0.288 92 T C 0.820 175.531 174.700 0.019 0.000 1.035 92 T CA -0.671 61.467 62.100 0.063 0.000 1.028 92 T CB 2.024 70.951 68.868 0.098 0.000 1.109 92 T HN 0.537 nan 8.240 nan 0.000 0.514 93 R N 0.335 120.832 120.500 -0.006 0.000 2.241 93 R HA 0.261 4.598 4.340 -0.005 0.000 0.224 93 R C 1.110 177.396 176.300 -0.023 0.000 1.101 93 R CA 1.260 57.322 56.100 -0.063 0.000 0.995 93 R CB -0.775 29.449 30.300 -0.127 0.000 0.870 93 R HN 1.106 nan 8.270 nan 0.000 0.463 94 G N -1.591 107.227 108.800 0.030 0.000 2.343 94 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.562 94 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.562 94 G C -1.123 173.821 174.900 0.073 0.000 1.269 94 G CA -0.598 44.529 45.100 0.045 0.000 1.011 94 G HN 0.073 nan 8.290 nan 0.000 0.498 95 T N 0.510 115.106 114.554 0.070 0.000 2.767 95 T HA 0.758 5.105 4.350 -0.005 0.000 0.284 95 T C -0.071 174.673 174.700 0.072 0.000 0.973 95 T CA 0.451 62.598 62.100 0.078 0.000 0.996 95 T CB 1.344 70.257 68.868 0.075 0.000 0.927 95 T HN 1.374 nan 8.240 nan 0.000 0.456 96 S N 2.855 118.607 115.700 0.086 0.000 2.565 96 S HA 0.505 4.972 4.470 -0.005 0.000 0.274 96 S C -2.967 171.690 174.600 0.094 0.000 1.144 96 S CA -1.211 57.039 58.200 0.083 0.000 0.849 96 S CB 1.160 64.412 63.200 0.086 0.000 1.103 96 S HN 0.322 nan 8.310 nan 0.000 0.455 97 P HA 0.107 nan 4.420 nan 0.000 0.264 97 P C -0.698 176.669 177.300 0.113 0.000 1.183 97 P CA 0.012 63.160 63.100 0.079 0.000 0.763 97 P CB 0.194 31.933 31.700 0.066 0.000 0.807 98 R N 2.703 123.269 120.500 0.111 0.000 2.485 98 R HA 0.298 4.635 4.340 -0.005 0.000 0.304 98 R C -0.689 175.736 176.300 0.208 0.000 0.934 98 R CA 0.532 56.735 56.100 0.171 0.000 1.102 98 R CB -0.507 29.837 30.300 0.074 0.000 0.906 98 R HN 0.571 nan 8.270 nan 0.000 0.407 99 A N 3.876 126.862 122.820 0.278 0.000 2.565 99 A HA 0.232 4.549 4.320 -0.005 0.000 0.298 99 A C -0.775 176.812 177.584 0.005 0.000 1.062 99 A CA -0.837 51.312 52.037 0.186 0.000 0.723 99 A CB 0.884 19.961 19.000 0.129 0.000 1.282 99 A HN 0.920 nan 8.150 nan 0.000 0.400 100 H N 1.240 120.243 119.070 -0.111 0.000 2.321 100 H HA -0.104 4.449 4.556 -0.005 0.000 0.300 100 H C 1.693 176.868 175.328 -0.255 0.000 1.087 100 H CA 2.155 57.973 56.048 -0.382 0.000 1.319 100 H CB 0.098 29.744 29.762 -0.195 0.000 1.379 100 H HN 0.766 nan 8.280 nan 0.000 0.501 101 Q N 1.153 120.964 119.800 0.018 0.000 2.524 101 Q HA -0.060 4.277 4.340 -0.005 0.000 0.246 101 Q C -0.355 175.734 176.000 0.148 0.000 1.063 101 Q CA -0.149 55.653 55.803 -0.001 0.000 0.945 101 Q CB 0.273 28.993 28.738 -0.031 0.000 1.292 101 Q HN 0.146 nan 8.270 nan 0.000 0.518 102 F N 1.249 121.173 119.950 -0.044 0.000 2.563 102 F HA 0.233 4.757 4.527 -0.005 0.000 0.363 102 F C -1.571 174.224 175.800 -0.009 0.000 1.123 102 F CA -1.900 56.082 58.000 -0.029 0.000 1.307 102 F CB -0.991 38.000 39.000 -0.015 0.000 1.115 102 F HN 0.454 nan 8.300 nan 0.000 0.592 103 P HA 0.199 nan 4.420 nan 0.000 0.282 103 P C -0.823 176.535 177.300 0.097 0.000 1.287 103 P CA -0.754 62.411 63.100 0.108 0.000 0.792 103 P CB 0.540 32.285 31.700 0.076 0.000 1.163 104 E N 0.337 120.578 120.200 0.068 0.000 2.414 104 E HA -0.074 4.273 4.350 -0.005 0.000 0.263 104 E C 0.865 177.492 176.600 0.045 0.000 1.000 104 E CA 0.148 56.581 56.400 0.056 0.000 0.914 104 E CB 0.051 29.776 29.700 0.042 0.000 0.948 104 E HN 0.336 nan 8.360 nan 0.000 0.444 105 N N 1.693 120.419 118.700 0.044 0.000 2.417 105 N HA -0.170 4.567 4.740 -0.005 0.000 0.187 105 N C 1.424 176.943 175.510 0.015 0.000 1.027 105 N CA 1.756 54.822 53.050 0.028 0.000 0.891 105 N CB -0.030 38.476 38.487 0.032 0.000 0.956 105 N HN 0.520 nan 8.380 nan 0.000 0.442 106 T N -3.193 111.372 114.554 0.019 0.000 3.163 106 T HA 0.055 4.402 4.350 -0.005 0.000 0.260 106 T C 0.604 175.310 174.700 0.009 0.000 1.156 106 T CA 0.009 62.117 62.100 0.014 0.000 1.072 106 T CB -0.429 68.448 68.868 0.016 0.000 0.937 106 T HN -0.115 nan 8.240 nan 0.000 0.528 107 V N 3.027 122.947 119.914 0.010 0.000 2.432 107 V HA 0.262 4.379 4.120 -0.005 0.000 0.271 107 V C 0.306 176.395 176.094 -0.008 0.000 1.046 107 V CA -0.919 61.385 62.300 0.007 0.000 0.945 107 V CB 0.764 32.596 31.823 0.016 0.000 0.992 107 V HN 0.340 nan 8.190 nan 0.000 0.471 108 K N 6.250 126.645 120.400 -0.009 0.000 2.249 108 K HA 0.385 4.702 4.320 -0.005 0.000 0.280 108 K C -2.432 174.155 176.600 -0.021 0.000 1.033 108 K CA -1.845 54.429 56.287 -0.022 0.000 0.946 108 K CB 0.904 33.388 32.500 -0.026 0.000 1.005 108 K HN 0.345 nan 8.250 nan 0.000 0.469 109 P HA 0.071 nan 4.420 nan 0.000 0.270 109 P C -0.557 176.745 177.300 0.004 0.000 1.223 109 P CA -0.396 62.688 63.100 -0.028 0.000 0.785 109 P CB 0.546 32.207 31.700 -0.065 0.000 0.923 110 V N 3.598 123.542 119.914 0.051 0.000 2.398 110 V HA 0.350 4.468 4.120 -0.005 0.000 0.286 110 V C 0.275 176.456 176.094 0.146 0.000 1.026 110 V CA -0.331 62.035 62.300 0.111 0.000 0.868 110 V CB 0.907 32.829 31.823 0.164 0.000 0.982 110 V HN 0.371 nan 8.190 nan 0.000 0.443 111 I N 5.937 126.612 120.570 0.174 0.000 2.404 111 I HA 0.518 4.685 4.170 -0.005 0.000 0.293 111 I C -0.842 175.464 176.117 0.314 0.000 0.992 111 I CA -0.493 60.938 61.300 0.218 0.000 1.149 111 I CB 1.761 39.859 38.000 0.164 0.000 1.315 111 I HN 0.314 nan 8.210 nan 0.000 0.446 112 I N 4.584 125.346 120.570 0.320 0.000 2.533 112 I HA 0.614 4.781 4.170 -0.005 0.000 0.290 112 I C 0.062 176.413 176.117 0.391 0.000 1.056 112 I CA -0.302 61.208 61.300 0.350 0.000 1.057 112 I CB 1.837 40.026 38.000 0.315 0.000 1.240 112 I HN 0.667 nan 8.210 nan 0.000 0.423 113 G N 5.971 115.010 108.800 0.399 0.000 2.719 113 G HA2 0.705 4.662 3.960 -0.005 0.000 0.298 113 G HA3 0.705 4.662 3.960 -0.005 0.000 0.298 113 G C -1.885 173.294 174.900 0.466 0.000 1.411 113 G CA -0.372 44.979 45.100 0.418 0.000 0.991 113 G HN 0.537 nan 8.290 nan 0.000 0.509 114 Y N -1.124 119.345 120.300 0.282 0.000 2.705 114 Y HA 0.858 5.405 4.550 -0.005 0.000 0.332 114 Y C -0.143 175.873 175.900 0.194 0.000 1.221 114 Y CA -1.148 57.071 58.100 0.200 0.000 1.059 114 Y CB 1.060 39.613 38.460 0.155 0.000 1.298 114 Y HN 0.783 nan 8.280 nan 0.000 0.459 115 T N -0.634 114.034 114.554 0.190 0.000 2.942 115 T HA 0.701 5.048 4.350 -0.005 0.000 0.289 115 T C -1.278 173.413 174.700 -0.016 0.000 1.044 115 T CA -0.972 61.138 62.100 0.018 0.000 1.023 115 T CB 2.320 71.210 68.868 0.036 0.000 1.123 115 T HN 0.889 nan 8.240 nan 0.000 0.512 116 K N 0.780 121.044 120.400 -0.228 0.000 2.535 116 K HA 0.329 4.646 4.320 -0.005 0.000 0.251 116 K C -1.283 175.165 176.600 -0.252 0.000 0.942 116 K CA -0.478 55.672 56.287 -0.229 0.000 0.798 116 K CB 2.585 34.899 32.500 -0.311 0.000 1.267 116 K HN 0.807 nan 8.250 nan 0.000 0.434 117 E N 2.189 122.325 120.200 -0.107 0.000 2.290 117 E HA 0.118 4.466 4.350 -0.005 0.000 0.277 117 E C -1.289 175.281 176.600 -0.049 0.000 1.035 117 E CA 0.102 56.462 56.400 -0.066 0.000 0.873 117 E CB 0.582 30.270 29.700 -0.021 0.000 1.029 117 E HN 0.451 nan 8.360 nan 0.000 0.419 118 N N 4.427 123.110 118.700 -0.027 0.000 2.616 118 N HA 0.247 4.984 4.740 -0.005 0.000 0.281 118 N C -2.852 172.685 175.510 0.044 0.000 1.145 118 N CA -1.376 51.693 53.050 0.032 0.000 0.919 118 N CB 1.446 39.990 38.487 0.094 0.000 1.509 118 N HN 0.199 nan 8.380 nan 0.000 0.537 119 P HA 0.139 nan 4.420 nan 0.000 0.272 119 P C -0.699 176.647 177.300 0.077 0.000 1.240 119 P CA -0.152 62.982 63.100 0.058 0.000 0.791 119 P CB 0.979 32.709 31.700 0.050 0.000 0.978 120 R N 1.424 121.981 120.500 0.095 0.000 2.590 120 R HA 0.165 4.502 4.340 -0.005 0.000 0.274 120 R C -1.493 174.852 176.300 0.076 0.000 1.061 120 R CA -1.285 54.885 56.100 0.116 0.000 1.081 120 R CB -0.426 29.966 30.300 0.153 0.000 0.984 120 R HN 0.433 nan 8.270 nan 0.000 0.448 121 P HA 0.002 nan 4.420 nan 0.000 0.235 121 P C 0.513 177.811 177.300 -0.003 0.000 1.765 121 P CA 0.201 63.317 63.100 0.027 0.000 1.034 121 P CB 0.033 31.742 31.700 0.015 0.000 1.984 122 L N 0.511 121.739 121.223 0.008 0.000 1.978 122 L HA -0.235 4.102 4.340 -0.005 0.000 0.218 122 L C 2.645 179.500 176.870 -0.025 0.000 1.075 122 L CA 1.902 56.740 54.840 -0.004 0.000 0.767 122 L CB -0.877 41.184 42.059 0.005 0.000 0.890 122 L HN 0.255 nan 8.230 nan 0.000 0.434 123 E N 0.167 120.351 120.200 -0.026 0.000 2.049 123 E HA -0.253 4.094 4.350 -0.005 0.000 0.198 123 E C 2.003 178.564 176.600 -0.065 0.000 1.007 123 E CA 1.611 57.989 56.400 -0.037 0.000 0.809 123 E CB 0.052 29.735 29.700 -0.030 0.000 0.749 123 E HN 0.442 nan 8.360 nan 0.000 0.450 124 N N 0.593 119.234 118.700 -0.098 0.000 2.069 124 N HA -0.174 4.564 4.740 -0.005 0.000 0.191 124 N C 2.011 177.442 175.510 -0.132 0.000 1.031 124 N CA 0.960 53.912 53.050 -0.163 0.000 0.852 124 N CB -0.436 37.876 38.487 -0.292 0.000 1.018 124 N HN 0.223 nan 8.380 nan 0.000 0.423 125 L N 0.658 121.819 121.223 -0.103 0.000 2.191 125 L HA -0.117 4.220 4.340 -0.005 0.000 0.212 125 L C 2.297 179.121 176.870 -0.077 0.000 1.103 125 L CA 1.142 55.927 54.840 -0.092 0.000 0.769 125 L CB -0.227 41.791 42.059 -0.068 0.000 0.908 125 L HN 0.272 nan 8.230 nan 0.000 0.438 126 E N 0.025 120.188 120.200 -0.062 0.000 2.127 126 E HA -0.086 4.261 4.350 -0.005 0.000 0.191 126 E C 1.871 178.444 176.600 -0.045 0.000 0.964 126 E CA 0.385 56.755 56.400 -0.049 0.000 0.832 126 E CB 0.362 30.040 29.700 -0.038 0.000 0.790 126 E HN 0.341 nan 8.360 nan 0.000 0.465 127 K N -0.169 120.202 120.400 -0.048 0.000 2.352 127 K HA 0.179 4.496 4.320 -0.005 0.000 0.194 127 K C 0.449 177.025 176.600 -0.041 0.000 1.038 127 K CA 0.430 56.693 56.287 -0.039 0.000 1.023 127 K CB 1.203 33.681 32.500 -0.036 0.000 0.840 127 K HN 0.220 nan 8.250 nan 0.000 0.519 128 G N 1.425 110.189 108.800 -0.060 0.000 2.781 128 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.683 128 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.683 128 G C -0.415 174.443 174.900 -0.070 0.000 1.390 128 G CA -0.417 44.650 45.100 -0.055 0.000 0.850 128 G HN 0.215 nan 8.290 nan 0.000 0.557 129 V N -3.019 116.859 119.914 -0.060 0.000 3.158 129 V HA 0.953 5.070 4.120 -0.005 0.000 0.311 129 V C 0.145 176.245 176.094 0.011 0.000 1.181 129 V CA -1.197 61.076 62.300 -0.045 0.000 1.054 129 V CB 1.957 33.720 31.823 -0.100 0.000 1.085 129 V HN 1.006 nan 8.190 nan 0.000 0.446 130 K N 0.909 121.327 120.400 0.030 0.000 2.098 130 K HA 0.875 5.192 4.320 -0.005 0.000 0.258 130 K C -0.336 176.286 176.600 0.038 0.000 0.973 130 K CA -0.110 56.188 56.287 0.019 0.000 0.898 130 K CB 1.897 34.400 32.500 0.004 0.000 1.057 130 K HN 1.158 nan 8.250 nan 0.000 0.447 131 A N 0.770 123.581 122.820 -0.015 0.000 2.530 131 A HA 0.721 5.039 4.320 -0.005 0.000 0.288 131 A C -1.072 176.444 177.584 -0.114 0.000 1.172 131 A CA -0.592 51.423 52.037 -0.037 0.000 0.733 131 A CB 2.153 21.125 19.000 -0.046 0.000 1.320 131 A HN 0.549 nan 8.150 nan 0.000 0.419 132 T N -0.505 113.978 114.554 -0.118 0.000 2.916 132 T HA 0.614 4.961 4.350 -0.005 0.000 0.305 132 T C -1.647 173.008 174.700 -0.075 0.000 1.119 132 T CA -0.315 61.715 62.100 -0.117 0.000 1.008 132 T CB 0.349 69.210 68.868 -0.012 0.000 1.129 132 T HN 0.386 nan 8.240 nan 0.000 0.480 133 F N 2.883 122.879 119.950 0.077 0.000 2.427 133 F HA 0.613 5.138 4.527 -0.004 0.000 0.352 133 F C 0.312 176.206 175.800 0.156 0.000 1.100 133 F CA -0.442 57.643 58.000 0.141 0.000 1.191 133 F CB 1.260 40.323 39.000 0.105 0.000 1.128 133 F HN 0.211 nan 8.300 nan 0.000 0.533 134 V N 2.887 123.006 119.914 0.342 0.000 2.686 134 V HA 0.194 4.311 4.120 -0.005 0.000 0.306 134 V C -0.255 175.719 176.094 -0.199 0.000 1.065 134 V CA -1.321 61.038 62.300 0.099 0.000 0.894 134 V CB 1.841 33.695 31.823 0.051 0.000 1.004 134 V HN 0.674 nan 8.190 nan 0.000 0.424 135 E N 2.771 122.780 120.200 -0.319 0.000 2.417 135 E HA -0.025 4.322 4.350 -0.005 0.000 0.261 135 E C -0.442 175.980 176.600 -0.296 0.000 1.000 135 E CA -0.189 55.881 56.400 -0.550 0.000 0.919 135 E CB 0.548 30.102 29.700 -0.243 0.000 0.955 135 E HN 0.671 nan 8.360 nan 0.000 0.455 136 D N 4.900 125.121 120.400 -0.298 0.000 2.342 136 D HA 0.011 4.648 4.640 -0.005 0.000 0.260 136 D C 0.646 176.900 176.300 -0.076 0.000 1.278 136 D CA -0.009 53.909 54.000 -0.136 0.000 0.910 136 D CB 0.246 40.979 40.800 -0.111 0.000 1.079 136 D HN 0.512 nan 8.370 nan 0.000 0.496 137 I N 0.592 121.138 120.570 -0.039 0.000 3.941 137 I HA 0.277 4.444 4.170 -0.005 0.000 0.335 137 I C 0.643 176.782 176.117 0.038 0.000 1.402 137 I CA -0.712 60.584 61.300 -0.006 0.000 1.112 137 I CB 0.146 38.141 38.000 -0.008 0.000 1.043 137 I HN -0.109 nan 8.210 nan 0.000 0.395 138 R N 2.293 122.828 120.500 0.058 0.000 2.774 138 R HA 0.102 4.440 4.340 -0.005 0.000 0.269 138 R C -0.031 176.408 176.300 0.233 0.000 1.068 138 R CA -0.496 55.693 56.100 0.148 0.000 1.180 138 R CB 0.325 30.725 30.300 0.167 0.000 1.077 138 R HN 0.461 nan 8.270 nan 0.000 0.513 139 W N 2.514 123.810 121.300 -0.007 0.000 1.975 139 W HA 0.038 4.696 4.660 -0.004 0.000 0.359 139 W C -0.100 176.414 176.519 -0.009 0.000 1.363 139 W CA -0.762 56.582 57.345 -0.002 0.000 1.376 139 W CB -0.243 29.224 29.460 0.011 0.000 1.231 139 W HN 0.477 nan 8.180 nan 0.000 0.641 140 L N 2.130 123.245 121.223 -0.179 0.000 2.660 140 L HA 0.140 4.477 4.340 -0.005 0.000 0.238 140 L C 1.093 177.602 176.870 -0.603 0.000 1.161 140 L CA 0.290 54.935 54.840 -0.325 0.000 0.937 140 L CB -0.652 41.299 42.059 -0.181 0.000 1.122 140 L HN 0.210 nan 8.230 nan 0.000 0.435 141 R N -0.846 118.902 120.500 -1.253 0.000 2.886 141 R HA 0.215 4.552 4.340 -0.005 0.000 0.306 141 R C 0.497 176.396 176.300 -0.668 0.000 1.300 141 R CA -0.198 55.257 56.100 -1.075 0.000 1.441 141 R CB -0.062 29.374 30.300 -1.440 0.000 1.328 141 R HN 0.133 nan 8.270 nan 0.000 0.629 142 C N 0.749 119.848 119.300 -0.336 0.000 2.491 142 C HA -0.059 4.398 4.460 -0.005 0.000 0.277 142 C C 1.893 176.861 174.990 -0.036 0.000 1.455 142 C CA 0.564 59.554 59.018 -0.046 0.000 1.758 142 C CB -0.508 27.207 27.740 -0.041 0.000 1.745 142 C HN 0.586 nan 8.230 nan 0.000 0.558 143 D N 0.589 120.930 120.400 -0.099 0.000 2.348 143 D HA -0.019 4.618 4.640 -0.005 0.000 0.216 143 D C 0.838 177.118 176.300 -0.032 0.000 0.970 143 D CA 0.677 54.637 54.000 -0.066 0.000 0.889 143 D CB 0.069 40.819 40.800 -0.083 0.000 0.912 143 D HN 0.423 nan 8.370 nan 0.000 0.524 147 L N 0.813 122.150 121.223 0.189 0.000 2.610 147 L HA 0.222 4.559 4.340 -0.005 0.000 0.232 147 L C 0.876 177.743 176.870 -0.005 0.000 1.149 147 L CA 0.311 55.212 54.840 0.103 0.000 0.872 147 L CB -0.640 41.472 42.059 0.087 0.000 0.992 147 L HN 0.604 nan 8.230 nan 0.000 0.447 148 N N 1.363 120.013 118.700 -0.084 0.000 2.549 148 N HA 0.124 4.861 4.740 -0.005 0.000 0.267 148 N C 0.306 175.730 175.510 -0.142 0.000 1.182 148 N CA -0.029 52.895 53.050 -0.209 0.000 1.019 148 N CB 0.566 38.743 38.487 -0.517 0.000 1.380 148 N HN 0.308 nan 8.380 nan 0.000 0.505 149 L N 2.264 123.441 121.223 -0.076 0.000 3.014 149 L HA 0.101 4.438 4.340 -0.005 0.000 0.263 149 L C 1.581 178.424 176.870 -0.044 0.000 1.207 149 L CA -0.127 54.693 54.840 -0.034 0.000 1.017 149 L CB 0.294 42.340 42.059 -0.021 0.000 1.360 149 L HN 0.402 nan 8.230 nan 0.000 0.560 150 L N 0.749 121.933 121.223 -0.065 0.000 2.127 150 L HA -0.064 4.273 4.340 -0.005 0.000 0.211 150 L C 2.249 179.098 176.870 -0.035 0.000 1.089 150 L CA 2.100 56.907 54.840 -0.054 0.000 0.757 150 L CB -0.844 41.177 42.059 -0.063 0.000 0.899 150 L HN 0.242 nan 8.230 nan 0.000 0.434 151 G N -1.475 107.310 108.800 -0.025 0.000 2.402 151 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.216 151 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.216 151 G C 1.603 176.502 174.900 -0.002 0.000 1.162 151 G CA 0.719 45.816 45.100 -0.005 0.000 0.777 151 G HN 0.582 nan 8.290 nan 0.000 0.539 152 A N 0.094 122.916 122.820 0.004 0.000 1.930 152 A HA 0.139 4.456 4.320 -0.005 0.000 0.217 152 A C 2.588 180.164 177.584 -0.014 0.000 1.175 152 A CA 1.625 53.664 52.037 0.005 0.000 0.627 152 A CB -0.568 18.445 19.000 0.022 0.000 0.815 152 A HN 0.227 nan 8.150 nan 0.000 0.443 153 V N 0.255 120.154 119.914 -0.025 0.000 2.295 153 V HA -0.270 3.847 4.120 -0.005 0.000 0.246 153 V C 2.574 178.649 176.094 -0.030 0.000 1.049 153 V CA 2.083 64.361 62.300 -0.037 0.000 1.024 153 V CB -0.728 31.067 31.823 -0.046 0.000 0.648 153 V HN 0.583 nan 8.190 nan 0.000 0.447 154 L N -0.184 121.025 121.223 -0.024 0.000 2.093 154 L HA -0.121 4.216 4.340 -0.005 0.000 0.208 154 L C 2.684 179.549 176.870 -0.009 0.000 1.085 154 L CA 1.420 56.250 54.840 -0.017 0.000 0.755 154 L CB -0.795 41.254 42.059 -0.016 0.000 0.904 154 L HN 0.359 nan 8.230 nan 0.000 0.435 155 A N 0.324 123.139 122.820 -0.007 0.000 1.873 155 A HA -0.234 4.083 4.320 -0.005 0.000 0.215 155 A C 2.324 179.909 177.584 0.001 0.000 1.186 155 A CA 1.892 53.929 52.037 -0.000 0.000 0.616 155 A CB -0.384 18.616 19.000 0.000 0.000 0.823 155 A HN 0.219 nan 8.150 nan 0.000 0.442 156 K N -0.398 119.996 120.400 -0.011 0.000 2.057 156 K HA -0.203 4.114 4.320 -0.005 0.000 0.207 156 K C 2.209 178.818 176.600 0.015 0.000 1.049 156 K CA 1.929 58.207 56.287 -0.015 0.000 0.931 156 K CB -0.281 32.196 32.500 -0.038 0.000 0.714 156 K HN 0.402 nan 8.250 nan 0.000 0.440 157 Q N 1.029 120.830 119.800 0.001 0.000 2.084 157 Q HA -0.168 4.169 4.340 -0.005 0.000 0.202 157 Q C 1.880 177.907 176.000 0.045 0.000 0.978 157 Q CA 2.120 57.928 55.803 0.009 0.000 0.844 157 Q CB -0.226 28.498 28.738 -0.022 0.000 0.898 157 Q HN 0.538 nan 8.270 nan 0.000 0.426 158 E N -0.991 119.228 120.200 0.031 0.000 2.077 158 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 158 E C 1.743 178.372 176.600 0.048 0.000 0.989 158 E CA 1.079 57.501 56.400 0.037 0.000 0.800 158 E CB -0.247 29.471 29.700 0.029 0.000 0.746 158 E HN 0.451 nan 8.360 nan 0.000 0.452 159 A N 1.134 123.981 122.820 0.044 0.000 1.877 159 A HA -0.245 4.073 4.320 -0.005 0.000 0.216 159 A C 2.208 179.822 177.584 0.051 0.000 1.186 159 A CA 1.758 53.816 52.037 0.035 0.000 0.620 159 A CB -1.003 18.004 19.000 0.012 0.000 0.822 159 A HN 0.478 nan 8.150 nan 0.000 0.443 160 H N -0.057 119.003 119.070 -0.016 0.000 2.352 160 H HA -0.108 4.445 4.556 -0.005 0.000 0.299 160 H C 1.919 177.249 175.328 0.004 0.000 1.097 160 H CA 2.007 58.051 56.048 -0.007 0.000 1.311 160 H CB -0.157 29.595 29.762 -0.017 0.000 1.377 160 H HN 0.649 nan 8.280 nan 0.000 0.504 161 E N 0.262 120.572 120.200 0.183 0.000 2.209 161 E HA -0.141 4.206 4.350 -0.005 0.000 0.196 161 E C 1.654 178.286 176.600 0.053 0.000 0.993 161 E CA 0.900 57.371 56.400 0.118 0.000 0.819 161 E CB 0.135 29.882 29.700 0.077 0.000 0.745 161 E HN 0.427 nan 8.360 nan 0.000 0.477 162 K N -0.868 119.550 120.400 0.030 0.000 2.417 162 K HA 0.109 4.426 4.320 -0.005 0.000 0.196 162 K C 0.677 177.268 176.600 -0.015 0.000 1.023 162 K CA 0.410 56.703 56.287 0.010 0.000 1.122 162 K CB 0.954 33.462 32.500 0.015 0.000 0.850 162 K HN 0.178 nan 8.250 nan 0.000 0.521 163 G N 1.343 110.111 108.800 -0.053 0.000 2.176 163 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.252 163 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.252 163 G C 0.067 174.930 174.900 -0.061 0.000 1.024 163 G CA -0.110 44.936 45.100 -0.089 0.000 0.755 163 G HN 0.335 nan 8.290 nan 0.000 0.507 164 C N -1.331 117.943 119.300 -0.043 0.000 2.397 164 C HA 0.625 5.083 4.460 -0.005 0.000 0.343 164 C C 1.536 176.552 174.990 0.042 0.000 1.188 164 C CA -0.197 58.827 59.018 0.010 0.000 1.992 164 C CB 1.203 28.949 27.740 0.009 0.000 2.358 164 C HN 0.422 nan 8.230 nan 0.000 0.518 165 Y N 1.203 121.485 120.300 -0.030 0.000 2.206 165 Y HA 0.096 4.643 4.550 -0.005 0.000 0.292 165 Y C 1.055 176.969 175.900 0.023 0.000 1.123 165 Y CA 1.911 60.008 58.100 -0.005 0.000 1.142 165 Y CB 0.125 38.589 38.460 0.006 0.000 1.006 165 Y HN 0.788 nan 8.280 nan 0.000 0.518 166 E N -0.018 120.187 120.200 0.008 0.000 2.416 166 E HA 0.635 4.982 4.350 -0.005 0.000 0.273 166 E C -1.688 174.911 176.600 -0.001 0.000 0.935 166 E CA -0.833 55.527 56.400 -0.066 0.000 0.784 166 E CB 1.803 31.517 29.700 0.025 0.000 1.301 166 E HN 0.179 nan 8.360 nan 0.000 0.454 167 A N 3.344 126.163 122.820 -0.002 0.000 2.288 167 A HA 0.617 4.934 4.320 -0.005 0.000 0.320 167 A C -0.614 177.002 177.584 0.053 0.000 1.217 167 A CA -0.625 51.427 52.037 0.024 0.000 0.840 167 A CB 0.170 19.185 19.000 0.024 0.000 1.179 167 A HN 0.584 nan 8.150 nan 0.000 0.504 168 I N 4.017 124.635 120.570 0.080 0.000 2.301 168 I HA 0.181 4.348 4.170 -0.005 0.000 0.292 168 I C -0.312 175.959 176.117 0.257 0.000 1.046 168 I CA -0.071 61.318 61.300 0.150 0.000 1.282 168 I CB 0.800 38.882 38.000 0.136 0.000 1.409 168 I HN 0.523 nan 8.210 nan 0.000 0.484 169 L N 7.054 128.363 121.223 0.143 0.000 2.418 169 L HA 0.418 4.755 4.340 -0.005 0.000 0.265 169 L C -0.383 176.547 176.870 0.099 0.000 1.143 169 L CA -0.613 54.268 54.840 0.068 0.000 0.809 169 L CB 0.665 42.715 42.059 -0.014 0.000 1.124 169 L HN 0.656 nan 8.230 nan 0.000 0.456 170 H N -0.079 118.992 119.070 0.003 0.000 2.865 170 H HA 0.689 5.242 4.556 -0.005 0.000 0.362 170 H C -1.079 174.220 175.328 -0.048 0.000 1.114 170 H CA -1.174 54.841 56.048 -0.053 0.000 1.208 170 H CB 1.387 31.077 29.762 -0.119 0.000 1.727 170 H HN 0.426 nan 8.280 nan 0.000 0.534 171 R N 2.434 122.950 120.500 0.027 0.000 2.409 171 R HA 0.340 4.677 4.340 -0.005 0.000 0.313 171 R C -0.630 175.695 176.300 0.042 0.000 0.953 171 R CA -0.482 55.618 56.100 -0.000 0.000 0.849 171 R CB 0.279 30.566 30.300 -0.021 0.000 1.171 171 R HN 0.916 nan 8.270 nan 0.000 0.458 172 N N 3.343 122.076 118.700 0.053 0.000 2.758 172 N HA -0.270 4.468 4.740 -0.005 0.000 0.248 172 N C -0.665 174.873 175.510 0.045 0.000 1.076 172 N CA 1.294 54.369 53.050 0.043 0.000 0.696 172 N CB -1.177 37.321 38.487 0.019 0.000 0.979 172 N HN 0.956 nan 8.380 nan 0.000 0.550 173 N N -2.666 116.088 118.700 0.090 0.000 2.815 173 N HA -0.194 4.543 4.740 -0.005 0.000 0.247 173 N C -1.301 174.174 175.510 -0.058 0.000 1.030 173 N CA 1.939 54.975 53.050 -0.022 0.000 0.881 173 N CB -0.981 37.489 38.487 -0.028 0.000 1.134 173 N HN 0.526 nan 8.380 nan 0.000 0.582 174 T N 0.221 114.775 114.554 0.002 0.000 2.749 174 T HA 0.454 4.801 4.350 -0.005 0.000 0.287 174 T C 0.181 174.859 174.700 -0.037 0.000 0.970 174 T CA -0.549 61.531 62.100 -0.034 0.000 0.980 174 T CB 1.708 70.570 68.868 -0.009 0.000 0.924 174 T HN 0.039 nan 8.240 nan 0.000 0.456 175 V N 5.029 124.851 119.914 -0.152 0.000 2.485 175 V HA 0.083 4.200 4.120 -0.005 0.000 0.287 175 V C 1.658 177.640 176.094 -0.185 0.000 1.022 175 V CA 0.559 62.758 62.300 -0.168 0.000 1.067 175 V CB 0.220 31.835 31.823 -0.348 0.000 0.967 175 V HN 1.173 nan 8.190 nan 0.000 0.479 176 T N 1.654 116.130 114.554 -0.130 0.000 3.246 176 T HA 0.271 4.618 4.350 -0.005 0.000 0.231 176 T C 0.697 175.255 174.700 -0.237 0.000 0.986 176 T CA 0.546 62.482 62.100 -0.274 0.000 1.340 176 T CB 0.351 69.054 68.868 -0.276 0.000 1.063 176 T HN 0.826 nan 8.240 nan 0.000 0.427 177 S N -0.589 115.033 115.700 -0.130 0.000 2.752 177 S HA 0.718 5.185 4.470 -0.005 0.000 0.284 177 S C 0.049 174.651 174.600 0.003 0.000 1.189 177 S CA -0.596 57.565 58.200 -0.065 0.000 0.835 177 S CB 1.021 64.178 63.200 -0.073 0.000 1.192 177 S HN 0.807 nan 8.310 nan 0.000 0.506 178 G N 0.368 109.189 108.800 0.035 0.000 2.557 178 G HA2 0.443 4.400 3.960 -0.005 0.000 0.292 178 G HA3 0.443 4.400 3.960 -0.005 0.000 0.292 178 G C 1.058 175.977 174.900 0.032 0.000 1.237 178 G CA -0.040 45.090 45.100 0.050 0.000 0.978 178 G HN 1.437 nan 8.290 nan 0.000 0.498 179 S N -1.612 114.101 115.700 0.023 0.000 2.419 179 S HA -0.075 4.392 4.470 -0.005 0.000 0.233 179 S C 1.418 176.038 174.600 0.033 0.000 1.016 179 S CA 1.474 59.685 58.200 0.018 0.000 0.974 179 S CB -0.113 63.086 63.200 -0.001 0.000 0.786 179 S HN 1.369 nan 8.310 nan 0.000 0.492 180 S N -0.155 115.567 115.700 0.037 0.000 2.924 180 S HA 0.511 4.978 4.470 -0.005 0.000 0.244 180 S C -0.265 174.385 174.600 0.084 0.000 0.842 180 S CA -0.092 58.146 58.200 0.064 0.000 1.086 180 S CB -0.090 63.140 63.200 0.051 0.000 1.295 180 S HN 0.844 nan 8.310 nan 0.000 0.500 181 S N 0.360 116.113 115.700 0.089 0.000 2.588 181 S HA 0.627 5.094 4.470 -0.005 0.000 0.269 181 S C -1.388 173.283 174.600 0.119 0.000 1.157 181 S CA -0.937 57.341 58.200 0.129 0.000 0.824 181 S CB 0.502 63.801 63.200 0.165 0.000 1.126 181 S HN 0.305 nan 8.310 nan 0.000 0.464 182 N N -0.277 118.521 118.700 0.162 0.000 2.508 182 N HA 0.663 5.400 4.740 -0.005 0.000 0.285 182 N C -1.176 174.433 175.510 0.165 0.000 1.144 182 N CA -0.672 52.444 53.050 0.110 0.000 0.978 182 N CB 1.486 40.039 38.487 0.110 0.000 1.180 182 N HN 0.528 nan 8.380 nan 0.000 0.484 183 V N 2.081 122.015 119.914 0.033 0.000 2.513 183 V HA 0.521 4.638 4.120 -0.005 0.000 0.299 183 V C -0.858 175.225 176.094 -0.017 0.000 1.035 183 V CA -0.532 61.827 62.300 0.098 0.000 0.889 183 V CB 0.547 32.436 31.823 0.109 0.000 0.988 183 V HN 0.493 nan 8.190 nan 0.000 0.440 184 F N 1.442 121.299 119.950 -0.156 0.000 2.577 184 F HA 0.854 5.379 4.527 -0.004 0.000 0.318 184 F C 0.605 176.215 175.800 -0.317 0.000 1.065 184 F CA -0.564 57.256 58.000 -0.300 0.000 0.929 184 F CB 2.502 40.954 39.000 -0.913 0.000 1.237 184 F HN 0.610 nan 8.300 nan 0.000 0.468 185 G N 2.066 110.831 108.800 -0.057 0.000 2.638 185 G HA2 0.732 4.690 3.960 -0.005 0.000 0.302 185 G HA3 0.732 4.690 3.960 -0.005 0.000 0.302 185 G C -1.719 173.139 174.900 -0.070 0.000 1.365 185 G CA -0.609 44.345 45.100 -0.243 0.000 0.987 185 G HN 0.538 nan 8.290 nan 0.000 0.495 186 I N 1.029 121.583 120.570 -0.026 0.000 2.433 186 I HA 0.509 4.676 4.170 -0.005 0.000 0.292 186 I C -0.519 175.615 176.117 0.028 0.000 1.001 186 I CA -0.950 60.371 61.300 0.035 0.000 1.119 186 I CB 2.499 40.542 38.000 0.071 0.000 1.289 186 I HN 0.281 nan 8.210 nan 0.000 0.438 187 K N 5.196 125.642 120.400 0.076 0.000 2.565 187 K HA 0.301 4.618 4.320 -0.005 0.000 0.249 187 K C -0.994 175.639 176.600 0.054 0.000 0.958 187 K CA -0.335 55.985 56.287 0.056 0.000 0.806 187 K CB 0.853 33.355 32.500 0.004 0.000 1.194 187 K HN 0.510 nan 8.250 nan 0.000 0.434 188 D N 3.867 124.285 120.400 0.030 0.000 2.689 188 D HA -0.180 4.457 4.640 -0.005 0.000 0.237 188 D C 0.507 176.767 176.300 -0.066 0.000 1.148 188 D CA 1.893 55.906 54.000 0.023 0.000 0.656 188 D CB -1.070 39.750 40.800 0.033 0.000 1.050 188 D HN 1.095 nan 8.370 nan 0.000 0.426 189 G N -0.522 108.157 108.800 -0.201 0.000 2.168 189 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.257 189 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.257 189 G C 0.383 174.860 174.900 -0.705 0.000 0.997 189 G CA 0.570 45.267 45.100 -0.672 0.000 0.708 189 G HN 0.588 nan 8.290 nan 0.000 0.520 190 I N -0.213 120.107 120.570 -0.416 0.000 2.474 190 I HA 0.514 4.681 4.170 -0.005 0.000 0.294 190 I C -0.128 175.745 176.117 -0.408 0.000 1.005 190 I CA -1.208 59.838 61.300 -0.423 0.000 1.113 190 I CB 1.840 39.608 38.000 -0.386 0.000 1.289 190 I HN 0.027 nan 8.210 nan 0.000 0.436 191 L N 7.454 128.432 121.223 -0.408 0.000 2.264 191 L HA 0.428 4.765 4.340 -0.005 0.000 0.289 191 L C -1.393 175.306 176.870 -0.285 0.000 1.044 191 L CA 0.158 54.885 54.840 -0.188 0.000 0.807 191 L CB 0.281 42.331 42.059 -0.015 0.000 1.192 191 L HN 0.295 nan 8.230 nan 0.000 0.425 192 Y N 3.026 123.332 120.300 0.011 0.000 2.393 192 Y HA 0.721 5.267 4.550 -0.007 0.000 0.341 192 Y C 0.357 176.330 175.900 0.121 0.000 0.988 192 Y CA -0.612 57.510 58.100 0.037 0.000 1.078 192 Y CB 2.357 40.783 38.460 -0.058 0.000 1.203 192 Y HN 0.571 nan 8.280 nan 0.000 0.453 193 T N 1.446 116.134 114.554 0.224 0.000 2.942 193 T HA 0.135 4.482 4.350 -0.005 0.000 0.327 193 T C -1.654 173.052 174.700 0.011 0.000 1.360 193 T CA -0.679 61.412 62.100 -0.016 0.000 1.055 193 T CB 0.618 69.094 68.868 -0.653 0.000 1.261 193 T HN 0.730 nan 8.240 nan 0.000 0.485 194 H N 4.941 123.914 119.070 -0.163 0.000 3.034 194 H HA 0.211 4.766 4.556 -0.003 0.000 0.324 194 H C -2.163 173.096 175.328 -0.116 0.000 1.015 194 H CA -0.767 55.188 56.048 -0.154 0.000 1.429 194 H CB 1.048 30.683 29.762 -0.212 0.000 1.429 194 H HN 0.359 nan 8.280 nan 0.000 0.585 195 P HA 0.031 nan 4.420 nan 0.000 0.271 195 P C -0.992 176.399 177.300 0.152 0.000 1.233 195 P CA -0.449 62.663 63.100 0.019 0.000 0.789 195 P CB 0.487 32.139 31.700 -0.080 0.000 0.951 196 A N 2.243 125.099 122.820 0.060 0.000 2.805 196 A HA 0.287 4.604 4.320 -0.005 0.000 0.301 196 A C 0.534 178.134 177.584 0.026 0.000 1.557 196 A CA -0.288 51.772 52.037 0.039 0.000 1.254 196 A CB -1.500 17.507 19.000 0.012 0.000 1.114 196 A HN 0.693 nan 8.150 nan 0.000 0.553 197 N N 0.753 119.476 118.700 0.039 0.000 3.294 197 N HA 0.171 4.908 4.740 -0.005 0.000 0.355 197 N C 0.611 176.099 175.510 -0.037 0.000 1.497 197 N CA -0.416 52.638 53.050 0.007 0.000 0.707 197 N CB 0.036 38.542 38.487 0.032 0.000 1.732 197 N HN 0.217 nan 8.380 nan 0.000 0.640 198 N N -0.635 118.028 118.700 -0.063 0.000 2.573 198 N HA -0.098 4.639 4.740 -0.005 0.000 0.187 198 N C 0.487 175.913 175.510 -0.140 0.000 1.107 198 N CA 0.730 53.708 53.050 -0.121 0.000 0.918 198 N CB -0.242 38.156 38.487 -0.149 0.000 0.966 198 N HN 0.413 nan 8.380 nan 0.000 0.448 199 M N 0.807 120.338 119.600 -0.114 0.000 2.506 199 M HA 0.246 4.724 4.480 -0.005 0.000 0.260 199 M C 1.121 177.282 176.300 -0.231 0.000 1.104 199 M CA 0.411 55.608 55.300 -0.172 0.000 1.112 199 M CB -0.457 32.030 32.600 -0.188 0.000 1.401 199 M HN 0.281 nan 8.290 nan 0.000 0.473 200 I N -3.691 116.761 120.570 -0.196 0.000 3.195 200 I HA 0.457 4.624 4.170 -0.005 0.000 0.313 200 I C -1.101 174.963 176.117 -0.087 0.000 1.237 200 I CA -1.232 59.970 61.300 -0.164 0.000 0.963 200 I CB 2.299 40.163 38.000 -0.226 0.000 1.278 200 I HN -0.277 nan 8.210 nan 0.000 0.460 201 L N 3.034 124.225 121.223 -0.054 0.000 2.276 201 L HA 0.388 4.725 4.340 -0.005 0.000 0.286 201 L C 0.016 176.870 176.870 -0.026 0.000 1.061 201 L CA -0.173 54.648 54.840 -0.030 0.000 0.807 201 L CB 1.246 43.299 42.059 -0.009 0.000 1.177 201 L HN 0.808 nan 8.230 nan 0.000 0.429 202 K N 4.444 124.829 120.400 -0.025 0.000 2.167 202 K HA 0.242 4.559 4.320 -0.005 0.000 0.275 202 K C 0.294 176.893 176.600 -0.001 0.000 1.103 202 K CA -0.271 56.010 56.287 -0.010 0.000 0.963 202 K CB 0.074 32.566 32.500 -0.014 0.000 1.243 202 K HN 0.879 nan 8.250 nan 0.000 0.407 203 G N 3.499 112.319 108.800 0.034 0.000 2.491 203 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.238 203 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.238 203 G C 1.021 175.954 174.900 0.056 0.000 1.277 203 G CA -0.688 44.449 45.100 0.061 0.000 0.851 203 G HN 0.558 nan 8.290 nan 0.000 0.573 204 I N 1.563 122.137 120.570 0.007 0.000 2.353 204 I HA -0.099 4.068 4.170 -0.005 0.000 0.248 204 I C 2.855 179.042 176.117 0.117 0.000 1.119 204 I CA 1.251 62.527 61.300 -0.041 0.000 1.417 204 I CB -1.350 36.476 38.000 -0.290 0.000 1.078 204 I HN 0.464 nan 8.210 nan 0.000 0.421 205 T N 0.776 115.462 114.554 0.219 0.000 2.821 205 T HA -0.191 4.156 4.350 -0.005 0.000 0.267 205 T C 2.026 176.901 174.700 0.292 0.000 1.046 205 T CA 1.250 63.542 62.100 0.320 0.000 1.139 205 T CB -0.270 68.773 68.868 0.291 0.000 0.871 205 T HN 0.296 nan 8.240 nan 0.000 0.454 206 R N 1.247 121.933 120.500 0.310 0.000 2.083 206 R HA -0.171 4.166 4.340 -0.005 0.000 0.237 206 R C 1.755 178.273 176.300 0.364 0.000 1.137 206 R CA 2.072 58.449 56.100 0.461 0.000 0.951 206 R CB -0.353 30.154 30.300 0.345 0.000 0.851 206 R HN 0.250 nan 8.270 nan 0.000 0.434 207 D N -0.080 120.452 120.400 0.220 0.000 2.144 207 D HA -0.110 4.527 4.640 -0.005 0.000 0.200 207 D C 1.984 178.385 176.300 0.168 0.000 0.978 207 D CA 1.092 55.189 54.000 0.161 0.000 0.833 207 D CB -0.111 40.737 40.800 0.081 0.000 0.961 207 D HN 0.126 nan 8.370 nan 0.000 0.470 208 V N 0.645 120.679 119.914 0.200 0.000 2.343 208 V HA -0.193 3.924 4.120 -0.005 0.000 0.247 208 V C 2.649 178.888 176.094 0.242 0.000 1.051 208 V CA 0.974 63.416 62.300 0.236 0.000 1.036 208 V CB -0.408 31.646 31.823 0.386 0.000 0.654 208 V HN 0.060 nan 8.190 nan 0.000 0.451 209 V N -0.173 119.874 119.914 0.223 0.000 2.343 209 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 209 V C 2.176 178.338 176.094 0.113 0.000 1.051 209 V CA 2.132 64.493 62.300 0.102 0.000 1.036 209 V CB -0.468 31.274 31.823 -0.134 0.000 0.654 209 V HN 0.450 nan 8.190 nan 0.000 0.451 210 I N 0.284 120.965 120.570 0.185 0.000 2.226 210 I HA -0.231 3.936 4.170 -0.005 0.000 0.245 210 I C 2.633 178.824 176.117 0.124 0.000 1.100 210 I CA 1.419 62.828 61.300 0.183 0.000 1.374 210 I CB -0.528 37.597 38.000 0.209 0.000 1.057 210 I HN 0.300 nan 8.210 nan 0.000 0.413 211 A N -0.172 122.720 122.820 0.119 0.000 1.933 211 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 211 A C 2.419 180.057 177.584 0.091 0.000 1.175 211 A CA 1.730 53.823 52.037 0.093 0.000 0.628 211 A CB -1.165 17.888 19.000 0.088 0.000 0.814 211 A HN 0.540 nan 8.150 nan 0.000 0.444 212 C N -1.067 118.299 119.300 0.110 0.000 2.440 212 C HA 0.090 4.547 4.460 -0.005 0.000 0.278 212 C C 3.282 178.329 174.990 0.094 0.000 1.295 212 C CA 0.657 59.738 59.018 0.104 0.000 1.738 212 C CB -1.310 26.507 27.740 0.127 0.000 1.987 212 C HN 0.704 nan 8.230 nan 0.000 0.492 213 A N 1.549 124.425 122.820 0.093 0.000 1.898 213 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 213 A C 1.936 179.563 177.584 0.072 0.000 1.181 213 A CA 1.734 53.824 52.037 0.088 0.000 0.620 213 A CB -0.559 18.484 19.000 0.072 0.000 0.819 213 A HN 0.664 nan 8.150 nan 0.000 0.442 214 N N 0.152 118.889 118.700 0.062 0.000 2.166 214 N HA -0.152 4.585 4.740 -0.005 0.000 0.186 214 N C 1.562 177.104 175.510 0.053 0.000 1.019 214 N CA 1.527 54.606 53.050 0.049 0.000 0.856 214 N CB -0.427 38.086 38.487 0.044 0.000 0.993 214 N HN 0.666 nan 8.380 nan 0.000 0.426 215 E N 0.640 120.876 120.200 0.060 0.000 2.153 215 E HA -0.089 4.258 4.350 -0.005 0.000 0.194 215 E C 1.504 178.141 176.600 0.063 0.000 0.988 215 E CA 0.697 57.130 56.400 0.055 0.000 0.811 215 E CB -0.051 29.681 29.700 0.053 0.000 0.746 215 E HN 0.548 nan 8.360 nan 0.000 0.466 216 I N -1.836 118.785 120.570 0.086 0.000 3.884 216 I HA 0.245 4.413 4.170 -0.005 0.000 0.330 216 I C -0.102 176.095 176.117 0.134 0.000 1.451 216 I CA -0.446 60.919 61.300 0.109 0.000 1.165 216 I CB -0.109 37.978 38.000 0.144 0.000 1.097 216 I HN -0.126 nan 8.210 nan 0.000 0.404 217 N N 2.693 121.448 118.700 0.092 0.000 2.688 217 N HA -0.253 4.484 4.740 -0.005 0.000 0.258 217 N C -0.394 175.163 175.510 0.078 0.000 1.016 217 N CA 0.897 53.992 53.050 0.075 0.000 0.747 217 N CB -0.665 37.866 38.487 0.072 0.000 0.895 217 N HN 0.809 nan 8.380 nan 0.000 0.543 218 M N 0.883 120.510 119.600 0.044 0.000 2.227 218 M HA 0.511 4.989 4.480 -0.005 0.000 0.335 218 M C -2.394 173.839 176.300 -0.112 0.000 1.053 218 M CA -1.886 53.372 55.300 -0.069 0.000 0.973 218 M CB 1.520 34.073 32.600 -0.077 0.000 1.623 218 M HN -0.089 nan 8.290 nan 0.000 0.434 219 P HA 0.093 nan 4.420 nan 0.000 0.264 219 P C -1.382 175.800 177.300 -0.197 0.000 1.193 219 P CA -0.203 62.801 63.100 -0.160 0.000 0.763 219 P CB 0.510 32.101 31.700 -0.181 0.000 0.810 220 V N 5.008 124.839 119.914 -0.140 0.000 2.487 220 V HA 0.379 4.496 4.120 -0.005 0.000 0.298 220 V C 0.069 176.074 176.094 -0.149 0.000 1.028 220 V CA -0.436 61.787 62.300 -0.129 0.000 0.860 220 V CB 1.720 33.534 31.823 -0.016 0.000 0.991 220 V HN 0.411 nan 8.190 nan 0.000 0.427 221 K N 3.247 123.507 120.400 -0.233 0.000 2.502 221 K HA 0.439 4.756 4.320 -0.005 0.000 0.254 221 K C -0.454 176.128 176.600 -0.030 0.000 0.947 221 K CA -0.392 55.802 56.287 -0.156 0.000 0.834 221 K CB 2.022 34.377 32.500 -0.243 0.000 1.112 221 K HN 0.656 nan 8.250 nan 0.000 0.427 222 E N 4.421 124.623 120.200 0.004 0.000 1.979 222 E HA 0.120 4.467 4.350 -0.005 0.000 0.285 222 E C -0.301 176.308 176.600 0.014 0.000 1.188 222 E CA -0.129 56.281 56.400 0.017 0.000 1.214 222 E CB -0.257 29.441 29.700 -0.003 0.000 1.210 222 E HN 0.455 nan 8.360 nan 0.000 0.477 223 I N -1.451 119.172 120.570 0.088 0.000 2.498 223 I HA 0.571 4.738 4.170 -0.005 0.000 0.290 223 I C -2.656 173.501 176.117 0.068 0.000 1.032 223 I CA -3.093 58.234 61.300 0.044 0.000 1.073 223 I CB 2.077 40.136 38.000 0.099 0.000 1.251 223 I HN -0.065 nan 8.210 nan 0.000 0.426 224 P HA 0.227 nan 4.420 nan 0.000 0.270 224 P C -1.188 176.116 177.300 0.008 0.000 1.223 224 P CA 0.285 63.282 63.100 -0.172 0.000 0.785 224 P CB 0.540 32.017 31.700 -0.371 0.000 0.923 225 F N -2.045 117.877 119.950 -0.046 0.000 2.603 225 F HA 0.660 5.183 4.527 -0.007 0.000 0.317 225 F C 0.399 176.180 175.800 -0.032 0.000 1.066 225 F CA -1.147 56.811 58.000 -0.070 0.000 0.941 225 F CB 0.474 39.405 39.000 -0.115 0.000 1.291 225 F HN 0.323 nan 8.300 nan 0.000 0.472 226 T N -2.997 111.633 114.554 0.127 0.000 2.824 226 T HA 0.295 4.642 4.350 -0.005 0.000 0.277 226 T C 1.223 175.937 174.700 0.024 0.000 0.975 226 T CA 0.206 62.322 62.100 0.026 0.000 0.966 226 T CB 1.064 69.966 68.868 0.056 0.000 1.054 226 T HN 0.949 nan 8.240 nan 0.000 0.533 227 T N -1.518 112.900 114.554 -0.227 0.000 2.821 227 T HA -0.166 4.181 4.350 -0.005 0.000 0.267 227 T C 1.589 176.128 174.700 -0.270 0.000 1.046 227 T CA 1.582 63.365 62.100 -0.529 0.000 1.139 227 T CB -0.965 67.141 68.868 -1.270 0.000 0.871 227 T HN 0.787 nan 8.240 nan 0.000 0.454 228 H N 1.484 120.481 119.070 -0.121 0.000 2.357 228 H HA 0.106 4.660 4.556 -0.003 0.000 0.301 228 H C 2.504 177.838 175.328 0.010 0.000 1.082 228 H CA 1.753 57.775 56.048 -0.042 0.000 1.342 228 H CB -0.154 29.575 29.762 -0.055 0.000 1.389 228 H HN 0.548 nan 8.280 nan 0.000 0.511 229 E N 0.283 120.569 120.200 0.142 0.000 2.106 229 E HA -0.109 4.238 4.350 -0.005 0.000 0.192 229 E C 2.405 179.035 176.600 0.051 0.000 0.984 229 E CA 0.629 57.071 56.400 0.071 0.000 0.806 229 E CB -0.054 29.681 29.700 0.058 0.000 0.750 229 E HN 0.500 nan 8.360 nan 0.000 0.458 230 A N 1.452 124.386 122.820 0.191 0.000 1.902 230 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 230 A C 2.162 179.831 177.584 0.141 0.000 1.181 230 A CA 1.059 53.227 52.037 0.219 0.000 0.623 230 A CB -0.669 18.643 19.000 0.520 0.000 0.818 230 A HN 0.150 nan 8.150 nan 0.000 0.443 231 L N -1.135 120.191 121.223 0.172 0.000 2.450 231 L HA -0.101 4.236 4.340 -0.005 0.000 0.224 231 L C 1.765 178.672 176.870 0.062 0.000 1.149 231 L CA 1.060 55.973 54.840 0.122 0.000 0.816 231 L CB -0.212 41.925 42.059 0.131 0.000 0.932 231 L HN 0.326 nan 8.230 nan 0.000 0.449 232 K N -1.009 119.413 120.400 0.037 0.000 2.373 232 K HA 0.210 4.527 4.320 -0.005 0.000 0.202 232 K C 0.424 177.009 176.600 -0.024 0.000 1.025 232 K CA -0.289 56.004 56.287 0.009 0.000 1.115 232 K CB 0.475 32.980 32.500 0.007 0.000 0.858 232 K HN 0.131 nan 8.250 nan 0.000 0.525 233 M N 1.339 120.911 119.600 -0.047 0.000 2.232 233 M HA -0.018 4.460 4.480 -0.005 0.000 0.321 233 M C 0.837 177.130 176.300 -0.012 0.000 1.101 233 M CA 0.733 55.986 55.300 -0.078 0.000 1.181 233 M CB 0.384 32.903 32.600 -0.136 0.000 1.432 233 M HN 0.012 nan 8.290 nan 0.000 0.457 234 D N 0.976 121.382 120.400 0.010 0.000 2.137 234 D HA 0.016 4.653 4.640 -0.005 0.000 0.202 234 D C -0.009 176.337 176.300 0.078 0.000 0.970 234 D CA 1.230 55.263 54.000 0.055 0.000 0.837 234 D CB 0.465 41.318 40.800 0.089 0.000 0.981 234 D HN 0.565 nan 8.370 nan 0.000 0.475 235 E N -0.303 119.949 120.200 0.086 0.000 2.393 235 E HA 0.522 4.869 4.350 -0.005 0.000 0.273 235 E C -1.072 175.585 176.600 0.095 0.000 0.918 235 E CA -0.783 55.693 56.400 0.127 0.000 0.773 235 E CB 2.849 32.679 29.700 0.216 0.000 1.275 235 E HN -0.161 nan 8.360 nan 0.000 0.451 236 L N 3.044 124.348 121.223 0.136 0.000 2.513 236 L HA 0.596 4.933 4.340 -0.005 0.000 0.261 236 L C -1.888 175.113 176.870 0.218 0.000 0.945 236 L CA -0.611 54.282 54.840 0.088 0.000 0.848 236 L CB 1.549 43.649 42.059 0.068 0.000 1.334 236 L HN 0.720 nan 8.230 nan 0.000 0.407 237 F N 2.985 123.026 119.950 0.152 0.000 2.693 237 F HA 0.780 5.305 4.527 -0.004 0.000 0.309 237 F C -1.079 174.844 175.800 0.206 0.000 1.129 237 F CA -1.168 56.906 58.000 0.124 0.000 0.948 237 F CB 1.006 40.034 39.000 0.048 0.000 1.315 237 F HN 0.261 nan 8.300 nan 0.000 0.447 238 V N -0.457 119.741 119.914 0.474 0.000 2.919 238 V HA 0.995 5.112 4.120 -0.005 0.000 0.316 238 V C -0.526 175.824 176.094 0.426 0.000 1.077 238 V CA -0.182 62.361 62.300 0.406 0.000 0.977 238 V CB 1.309 33.308 31.823 0.292 0.000 1.039 238 V HN 1.362 nan 8.190 nan 0.000 0.441 239 T N -0.190 114.597 114.554 0.389 0.000 2.900 239 T HA 0.906 5.253 4.350 -0.005 0.000 0.295 239 T C -0.374 174.470 174.700 0.239 0.000 1.044 239 T CA 0.070 62.341 62.100 0.285 0.000 0.995 239 T CB 1.491 70.562 68.868 0.338 0.000 1.072 239 T HN 2.297 nan 8.240 nan 0.000 0.473 240 S N 0.441 116.258 115.700 0.195 0.000 2.611 240 S HA 0.365 4.832 4.470 -0.005 0.000 0.270 240 S C 0.764 175.492 174.600 0.214 0.000 1.131 240 S CA -0.369 57.949 58.200 0.196 0.000 0.826 240 S CB 0.674 63.977 63.200 0.172 0.000 1.095 240 S HN 0.657 nan 8.310 nan 0.000 0.461 241 T N 1.751 116.447 114.554 0.236 0.000 2.699 241 T HA -0.112 4.235 4.350 -0.005 0.000 0.268 241 T C 1.972 176.798 174.700 0.210 0.000 1.036 241 T CA 2.596 64.861 62.100 0.275 0.000 1.147 241 T CB -0.877 68.120 68.868 0.215 0.000 0.862 241 T HN 1.018 nan 8.240 nan 0.000 0.446 242 T N -1.270 113.366 114.554 0.136 0.000 3.051 242 T HA 0.157 4.504 4.350 -0.005 0.000 0.255 242 T C 2.040 176.828 174.700 0.147 0.000 1.085 242 T CA 0.515 62.683 62.100 0.114 0.000 1.109 242 T CB -0.035 68.861 68.868 0.046 0.000 0.921 242 T HN 0.194 nan 8.240 nan 0.000 0.488 243 S N 0.597 116.394 115.700 0.162 0.000 2.524 243 S HA 0.217 4.684 4.470 -0.005 0.000 0.216 243 S C 0.691 175.328 174.600 0.062 0.000 0.987 243 S CA -0.049 58.243 58.200 0.153 0.000 0.909 243 S CB -0.034 63.312 63.200 0.242 0.000 0.781 243 S HN 0.678 nan 8.310 nan 0.000 0.521 244 E N 0.358 120.592 120.200 0.057 0.000 3.289 244 E HA -0.267 4.080 4.350 -0.005 0.000 0.386 244 E C -0.361 176.074 176.600 -0.275 0.000 1.526 244 E CA 1.572 57.887 56.400 -0.141 0.000 1.519 244 E CB -0.937 28.701 29.700 -0.103 0.000 1.657 244 E HN 0.315 nan 8.360 nan 0.000 0.479 245 I N 1.741 122.066 120.570 -0.408 0.000 2.388 245 I HA 0.193 4.360 4.170 -0.005 0.000 0.281 245 I C -0.527 175.445 176.117 -0.242 0.000 1.046 245 I CA -0.168 60.891 61.300 -0.402 0.000 1.187 245 I CB 1.260 38.855 38.000 -0.674 0.000 1.351 245 I HN 0.141 nan 8.210 nan 0.000 0.472 246 T N 7.073 121.584 114.554 -0.073 0.000 2.743 246 T HA 0.331 4.678 4.350 -0.005 0.000 0.292 246 T C -2.457 172.272 174.700 0.048 0.000 0.972 246 T CA -1.383 60.686 62.100 -0.052 0.000 0.967 246 T CB 1.254 70.077 68.868 -0.074 0.000 0.926 246 T HN 0.179 nan 8.240 nan 0.000 0.459 247 P HA 0.261 nan 4.420 nan 0.000 0.271 247 P C -0.914 176.436 177.300 0.082 0.000 1.216 247 P CA -0.430 62.724 63.100 0.090 0.000 0.776 247 P CB 0.619 32.334 31.700 0.026 0.000 0.881 248 V N 5.288 125.279 119.914 0.128 0.000 2.357 248 V HA 0.210 4.327 4.120 -0.005 0.000 0.284 248 V C 1.356 177.486 176.094 0.061 0.000 1.018 248 V CA -0.169 62.181 62.300 0.084 0.000 0.841 248 V CB 0.862 32.742 31.823 0.096 0.000 0.991 248 V HN 0.528 nan 8.190 nan 0.000 0.437 249 I N 1.070 121.659 120.570 0.032 0.000 3.968 249 I HA 0.523 4.690 4.170 -0.005 0.000 0.328 249 I C 0.528 176.651 176.117 0.011 0.000 1.290 249 I CA 0.391 61.706 61.300 0.025 0.000 1.163 249 I CB 0.485 38.495 38.000 0.015 0.000 1.024 249 I HN 0.630 nan 8.210 nan 0.000 0.413 250 E N 1.655 121.854 120.200 -0.003 0.000 2.363 250 E HA 0.560 4.907 4.350 -0.005 0.000 0.281 250 E C -1.740 174.825 176.600 -0.058 0.000 0.953 250 E CA -0.710 55.678 56.400 -0.020 0.000 0.778 250 E CB 2.832 32.524 29.700 -0.013 0.000 1.220 250 E HN 0.267 nan 8.360 nan 0.000 0.431 251 I N 3.397 123.912 120.570 -0.091 0.000 2.468 251 I HA 0.224 4.391 4.170 -0.005 0.000 0.285 251 I C -0.791 175.249 176.117 -0.128 0.000 1.039 251 I CA -0.688 60.495 61.300 -0.194 0.000 1.074 251 I CB 1.809 39.563 38.000 -0.410 0.000 1.228 251 I HN 0.632 nan 8.210 nan 0.000 0.436 252 D N 5.647 125.987 120.400 -0.099 0.000 2.697 252 D HA -0.202 4.435 4.640 -0.005 0.000 0.235 252 D C 1.186 177.484 176.300 -0.004 0.000 1.167 252 D CA 1.628 55.611 54.000 -0.028 0.000 0.656 252 D CB -0.647 40.162 40.800 0.015 0.000 1.025 252 D HN 1.179 nan 8.370 nan 0.000 0.419 253 G N -0.441 108.354 108.800 -0.010 0.000 2.234 253 G HA2 -0.389 3.568 3.960 -0.005 0.000 0.260 253 G HA3 -0.389 3.568 3.960 -0.005 0.000 0.260 253 G C 0.387 175.290 174.900 0.005 0.000 0.987 253 G CA 0.748 45.849 45.100 0.001 0.000 0.625 253 G HN 0.469 nan 8.290 nan 0.000 0.532 254 K N 0.894 121.296 120.400 0.004 0.000 2.264 254 K HA 0.616 4.933 4.320 -0.005 0.000 0.277 254 K C 0.741 177.344 176.600 0.005 0.000 1.067 254 K CA -0.547 55.747 56.287 0.013 0.000 0.900 254 K CB 1.008 33.526 32.500 0.029 0.000 1.124 254 K HN 0.256 nan 8.250 nan 0.000 0.469 255 L N 3.897 125.126 121.223 0.010 0.000 2.456 255 L HA 0.106 4.443 4.340 -0.005 0.000 0.272 255 L C 0.278 177.158 176.870 0.017 0.000 1.189 255 L CA -0.343 54.504 54.840 0.010 0.000 0.846 255 L CB 0.340 42.407 42.059 0.012 0.000 1.111 255 L HN 0.414 nan 8.230 nan 0.000 0.475 256 I N 4.631 125.212 120.570 0.019 0.000 2.363 256 I HA 0.142 4.310 4.170 -0.005 0.000 0.292 256 I C 0.970 177.105 176.117 0.031 0.000 1.075 256 I CA 0.591 61.908 61.300 0.027 0.000 1.333 256 I CB 0.236 38.256 38.000 0.034 0.000 1.415 256 I HN 0.768 nan 8.210 nan 0.000 0.502 257 R N 4.894 125.412 120.500 0.031 0.000 3.943 257 R HA -0.318 4.020 4.340 -0.005 0.000 0.368 257 R C 0.552 176.868 176.300 0.027 0.000 0.242 257 R CA 2.574 58.693 56.100 0.032 0.000 1.197 257 R CB -0.903 29.421 30.300 0.041 0.000 0.990 257 R HN 0.759 nan 8.270 nan 0.000 0.565 258 D N -0.037 120.379 120.400 0.027 0.000 2.349 258 D HA 0.228 4.865 4.640 -0.005 0.000 0.214 258 D C 1.015 177.325 176.300 0.017 0.000 1.063 258 D CA 0.822 54.834 54.000 0.020 0.000 0.847 258 D CB 0.714 41.525 40.800 0.019 0.000 0.933 258 D HN 0.972 nan 8.370 nan 0.000 0.513 259 G N -0.114 108.698 108.800 0.020 0.000 2.141 259 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.242 259 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.242 259 G C 0.040 174.948 174.900 0.014 0.000 0.982 259 G CA 0.161 45.270 45.100 0.016 0.000 0.662 259 G HN 0.469 nan 8.290 nan 0.000 0.527 260 K N -0.458 119.953 120.400 0.019 0.000 2.295 260 K HA 0.675 4.993 4.320 -0.005 0.000 0.239 260 K C 0.292 176.906 176.600 0.024 0.000 0.991 260 K CA -1.047 55.248 56.287 0.014 0.000 0.845 260 K CB 2.528 35.034 32.500 0.009 0.000 1.197 260 K HN 0.019 nan 8.250 nan 0.000 0.441 261 V N 1.921 121.843 119.914 0.015 0.000 2.572 261 V HA 0.103 4.221 4.120 -0.005 0.000 0.291 261 V C 0.925 177.037 176.094 0.030 0.000 1.039 261 V CA -0.191 62.122 62.300 0.023 0.000 1.055 261 V CB 0.649 32.470 31.823 -0.003 0.000 0.969 261 V HN 0.903 nan 8.190 nan 0.000 0.482 262 G N 3.109 111.948 108.800 0.066 0.000 2.599 262 G HA2 0.282 4.239 3.960 -0.005 0.000 0.264 262 G HA3 0.282 4.239 3.960 -0.005 0.000 0.264 262 G C 0.785 175.710 174.900 0.040 0.000 1.200 262 G CA 0.202 45.349 45.100 0.078 0.000 0.896 262 G HN 0.942 nan 8.290 nan 0.000 0.536 263 E N -0.998 119.197 120.200 -0.008 0.000 2.150 263 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 263 E C 1.662 178.157 176.600 -0.175 0.000 0.985 263 E CA 0.797 57.112 56.400 -0.142 0.000 0.814 263 E CB -0.135 29.406 29.700 -0.265 0.000 0.752 263 E HN 0.688 nan 8.360 nan 0.000 0.466 264 W N 1.642 122.954 121.300 0.021 0.000 2.436 264 W HA 0.009 4.667 4.660 -0.002 0.000 0.284 264 W C 2.374 178.895 176.519 0.002 0.000 1.225 264 W CA 1.322 58.683 57.345 0.027 0.000 1.271 264 W CB -0.135 29.362 29.460 0.062 0.000 1.114 264 W HN 0.029 nan 8.180 nan 0.000 0.559 265 T N 0.049 114.725 114.554 0.204 0.000 2.821 265 T HA -0.137 4.210 4.350 -0.005 0.000 0.267 265 T C 1.912 176.552 174.700 -0.100 0.000 1.046 265 T CA 0.935 63.033 62.100 -0.002 0.000 1.139 265 T CB -0.141 68.742 68.868 0.025 0.000 0.871 265 T HN -0.062 nan 8.240 nan 0.000 0.454 266 R N 1.524 121.992 120.500 -0.054 0.000 2.066 266 R HA 0.061 4.398 4.340 -0.005 0.000 0.232 266 R C 2.386 178.641 176.300 -0.075 0.000 1.131 266 R CA 1.187 57.240 56.100 -0.079 0.000 0.955 266 R CB -0.411 29.843 30.300 -0.077 0.000 0.851 266 R HN 0.447 nan 8.270 nan 0.000 0.432 267 K N 0.526 120.886 120.400 -0.067 0.000 2.097 267 K HA -0.071 4.246 4.320 -0.005 0.000 0.206 267 K C 2.239 178.839 176.600 -0.001 0.000 1.049 267 K CA 1.098 57.356 56.287 -0.048 0.000 0.933 267 K CB -0.196 32.261 32.500 -0.072 0.000 0.717 267 K HN 0.109 nan 8.250 nan 0.000 0.442 268 L N 0.970 122.194 121.223 0.002 0.000 2.109 268 L HA -0.176 4.161 4.340 -0.005 0.000 0.207 268 L C 2.474 179.304 176.870 -0.066 0.000 1.086 268 L CA 1.139 55.962 54.840 -0.028 0.000 0.760 268 L CB -0.305 41.689 42.059 -0.109 0.000 0.910 268 L HN 0.228 nan 8.230 nan 0.000 0.437 269 Q N -0.215 119.510 119.800 -0.126 0.000 2.167 269 Q HA -0.203 4.134 4.340 -0.005 0.000 0.202 269 Q C 2.114 178.119 176.000 0.008 0.000 0.970 269 Q CA 1.166 56.910 55.803 -0.098 0.000 0.855 269 Q CB 0.085 28.740 28.738 -0.138 0.000 0.911 269 Q HN 0.234 nan 8.270 nan 0.000 0.438 270 K N 0.459 120.852 120.400 -0.012 0.000 2.062 270 K HA -0.150 4.167 4.320 -0.005 0.000 0.205 270 K C 1.880 178.488 176.600 0.013 0.000 1.051 270 K CA 1.067 57.350 56.287 -0.008 0.000 0.941 270 K CB -0.167 32.317 32.500 -0.027 0.000 0.719 270 K HN 0.007 nan 8.250 nan 0.000 0.440 271 Q N -0.479 119.343 119.800 0.036 0.000 2.119 271 Q HA -0.019 4.318 4.340 -0.005 0.000 0.201 271 Q C 1.782 177.824 176.000 0.070 0.000 0.972 271 Q CA 1.240 57.072 55.803 0.047 0.000 0.847 271 Q CB -0.334 28.443 28.738 0.066 0.000 0.903 271 Q HN 0.300 nan 8.270 nan 0.000 0.433 272 F N 0.704 120.621 119.950 -0.055 0.000 2.171 272 F HA -0.127 4.397 4.527 -0.005 0.000 0.300 272 F C 1.939 177.675 175.800 -0.106 0.000 1.090 272 F CA 1.647 59.614 58.000 -0.056 0.000 1.293 272 F CB -0.052 38.901 39.000 -0.078 0.000 1.013 272 F HN 0.143 nan 8.300 nan 0.000 0.486 273 E N -0.047 120.144 120.200 -0.016 0.000 2.118 273 E HA -0.211 4.136 4.350 -0.005 0.000 0.195 273 E C 2.228 178.699 176.600 -0.216 0.000 0.992 273 E CA 1.916 58.231 56.400 -0.143 0.000 0.804 273 E CB -0.527 29.135 29.700 -0.063 0.000 0.741 273 E HN 0.473 nan 8.360 nan 0.000 0.458 274 T N -1.811 112.657 114.554 -0.144 0.000 3.051 274 T HA -0.048 4.299 4.350 -0.005 0.000 0.269 274 T C 1.411 176.022 174.700 -0.149 0.000 1.127 274 T CA 0.629 62.658 62.100 -0.119 0.000 1.107 274 T CB -0.033 68.798 68.868 -0.061 0.000 0.898 274 T HN -0.025 nan 8.240 nan 0.000 0.517 275 K N 0.585 120.837 120.400 -0.247 0.000 2.284 275 K HA 0.343 4.660 4.320 -0.005 0.000 0.198 275 K C 0.969 177.394 176.600 -0.292 0.000 1.048 275 K CA -0.030 56.135 56.287 -0.205 0.000 0.987 275 K CB 0.065 32.439 32.500 -0.210 0.000 0.800 275 K HN 0.475 nan 8.250 nan 0.000 0.486 276 I N 3.682 123.891 120.570 -0.602 0.000 2.648 276 I HA -0.020 4.147 4.170 -0.005 0.000 0.284 276 I C -1.688 174.198 176.117 -0.386 0.000 1.153 276 I CA -1.531 59.300 61.300 -0.781 0.000 1.426 276 I CB -0.043 37.354 38.000 -1.004 0.000 1.381 276 I HN -0.071 nan 8.210 nan 0.000 0.571 445 K N 0.000 120.393 120.400 -0.012 0.000 2.780 445 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 445 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 445 K CB 0.000 32.264 32.500 -0.394 0.000 1.064 445 K HN 0.000 nan 8.250 nan 0.000 0.543