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 2eq5_1_D DATA FIRST_RESID 3 DATA SEQUENCE KYTIGLIRVI TLEDKEILNL HGRIIESAFP ELKVVSRCIE DQPKGIYNEE DATA SEQUENCE TEREAEPKII RLAKEFEREG VDAIIISCAA DPAVEKVRKL LSIPVIGAGS DATA SEQUENCE SVSALALAYG RRVGVLNXXX ETPKVIRSIL GNNLIAEDHP SXXXXXXXXX DATA SEQUENCE XXXGRREVIN AAKRLKEKGV EVIALGCTGM STIGIAPVLE EEVGIPVIDP DATA SEQUENCE VIASGAVALH ALKRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.489 176.600 -0.185 0.000 0.988 3 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 3 K CB 0.000 32.510 32.500 0.016 0.000 1.064 4 Y N 0.110 120.412 120.300 0.003 0.000 2.496 4 Y HA 0.432 4.982 4.550 0.000 0.000 0.331 4 Y C 0.379 176.272 175.900 -0.011 0.000 1.140 4 Y CA -0.581 57.514 58.100 -0.008 0.000 1.166 4 Y CB 2.115 40.564 38.460 -0.018 0.000 1.249 4 Y HN 0.344 nan 8.280 nan 0.000 0.479 5 T N 4.301 118.935 114.554 0.132 0.000 2.770 5 T HA 0.512 4.862 4.350 0.000 0.000 0.283 5 T C -0.585 174.121 174.700 0.011 0.000 0.988 5 T CA -0.485 61.648 62.100 0.055 0.000 0.957 5 T CB 0.147 69.035 68.868 0.033 0.000 0.930 5 T HN 0.225 nan 8.240 nan 0.000 0.443 6 I N 2.568 123.114 120.570 -0.041 0.000 2.441 6 I HA 0.452 4.622 4.170 0.000 0.000 0.295 6 I C 0.908 176.837 176.117 -0.314 0.000 0.994 6 I CA -0.746 60.474 61.300 -0.132 0.000 1.144 6 I CB 1.582 39.524 38.000 -0.096 0.000 1.314 6 I HN 0.719 nan 8.210 nan 0.000 0.445 7 G N 6.678 115.137 108.800 -0.568 0.000 2.504 7 G HA2 0.478 4.438 3.960 0.000 0.000 0.326 7 G HA3 0.478 4.438 3.960 0.000 0.000 0.326 7 G C -0.673 173.616 174.900 -1.018 0.000 1.073 7 G CA -0.364 43.835 45.100 -1.502 0.000 1.030 7 G HN 0.559 nan 8.290 nan 0.000 0.448 8 L N 3.832 124.704 121.223 -0.585 0.000 2.265 8 L HA 0.564 4.904 4.340 0.000 0.000 0.288 8 L C -0.363 176.536 176.870 0.048 0.000 1.058 8 L CA -0.840 53.899 54.840 -0.168 0.000 0.809 8 L CB 0.766 42.800 42.059 -0.042 0.000 1.179 8 L HN 0.322 nan 8.230 nan 0.000 0.429 9 I N 5.749 126.390 120.570 0.119 0.000 2.312 9 I HA 0.337 4.507 4.170 0.000 0.000 0.290 9 I C -0.168 176.008 176.117 0.099 0.000 1.008 9 I CA -0.703 60.720 61.300 0.205 0.000 1.226 9 I CB 0.850 38.976 38.000 0.210 0.000 1.371 9 I HN 0.491 nan 8.210 nan 0.000 0.468 10 R N 5.321 125.860 120.500 0.065 0.000 2.265 10 R HA 0.173 4.513 4.340 0.000 0.000 0.314 10 R C 0.771 177.077 176.300 0.010 0.000 1.053 10 R CA -0.357 55.740 56.100 -0.005 0.000 0.931 10 R CB 1.367 31.632 30.300 -0.058 0.000 1.024 10 R HN 0.604 nan 8.270 nan 0.000 0.457 11 V N 0.857 120.778 119.914 0.012 0.000 3.573 11 V HA 0.246 4.366 4.120 0.000 0.000 0.270 11 V C 1.033 177.132 176.094 0.009 0.000 1.221 11 V CA 0.436 62.745 62.300 0.015 0.000 1.163 11 V CB -0.621 31.216 31.823 0.023 0.000 0.847 11 V HN 0.572 nan 8.190 nan 0.000 0.468 12 I N 1.107 121.677 120.570 -0.000 0.000 2.436 12 I HA 0.440 4.610 4.170 0.000 0.000 0.289 12 I C 0.019 176.134 176.117 -0.004 0.000 1.010 12 I CA -0.310 60.993 61.300 0.005 0.000 1.098 12 I CB 1.891 39.896 38.000 0.008 0.000 1.266 12 I HN 0.058 nan 8.210 nan 0.000 0.434 13 T N 8.390 122.946 114.554 0.003 0.000 2.761 13 T HA 0.295 4.645 4.350 0.000 0.000 0.287 13 T C -0.103 174.596 174.700 -0.002 0.000 0.931 13 T CA 0.121 62.221 62.100 -0.001 0.000 1.164 13 T CB -0.377 68.492 68.868 0.002 0.000 0.876 13 T HN 0.331 nan 8.240 nan 0.000 0.534 14 L N 3.294 124.512 121.223 -0.008 0.000 2.346 14 L HA 0.439 4.779 4.340 0.000 0.000 0.276 14 L C 1.167 178.034 176.870 -0.005 0.000 1.006 14 L CA -0.815 54.020 54.840 -0.008 0.000 0.817 14 L CB 1.852 43.899 42.059 -0.019 0.000 1.272 14 L HN 0.516 nan 8.230 nan 0.000 0.421 15 E N 0.056 120.254 120.200 -0.002 0.000 2.162 15 E HA -0.001 4.349 4.350 0.000 0.000 0.193 15 E C 0.023 176.624 176.600 0.001 0.000 0.953 15 E CA 0.144 56.544 56.400 -0.000 0.000 0.849 15 E CB 0.295 29.995 29.700 0.001 0.000 0.810 15 E HN 0.574 nan 8.360 nan 0.000 0.470 16 D N 2.300 122.701 120.400 0.002 0.000 2.434 16 D HA -0.060 4.580 4.640 0.000 0.000 0.252 16 D C 0.987 177.290 176.300 0.005 0.000 1.185 16 D CA 0.279 54.282 54.000 0.004 0.000 0.886 16 D CB 1.120 41.923 40.800 0.005 0.000 1.148 16 D HN -0.054 nan 8.370 nan 0.000 0.483 17 K N 3.359 123.764 120.400 0.008 0.000 2.057 17 K HA -0.233 4.087 4.320 0.000 0.000 0.207 17 K C 1.518 178.126 176.600 0.013 0.000 1.049 17 K CA 1.212 57.505 56.287 0.011 0.000 0.931 17 K CB 0.104 32.612 32.500 0.013 0.000 0.714 17 K HN 0.341 nan 8.250 nan 0.000 0.440 18 E N 1.262 121.470 120.200 0.013 0.000 2.021 18 E HA -0.206 4.144 4.350 0.000 0.000 0.200 18 E C 1.780 178.390 176.600 0.016 0.000 1.015 18 E CA 2.045 58.455 56.400 0.016 0.000 0.824 18 E CB -0.350 29.359 29.700 0.015 0.000 0.762 18 E HN 0.385 nan 8.360 nan 0.000 0.454 19 I N 0.276 120.853 120.570 0.012 0.000 2.315 19 I HA -0.260 3.910 4.170 0.000 0.000 0.251 19 I C 2.397 178.509 176.117 -0.008 0.000 1.125 19 I CA 0.778 62.083 61.300 0.008 0.000 1.392 19 I CB -0.365 37.638 38.000 0.005 0.000 1.065 19 I HN 0.243 nan 8.210 nan 0.000 0.424 20 L N 1.421 122.638 121.223 -0.010 0.000 1.976 20 L HA -0.191 4.149 4.340 0.000 0.000 0.209 20 L C 2.034 178.890 176.870 -0.022 0.000 1.071 20 L CA 1.976 56.802 54.840 -0.024 0.000 0.746 20 L CB -0.803 41.254 42.059 -0.004 0.000 0.890 20 L HN 0.236 nan 8.230 nan 0.000 0.432 21 N N 0.152 118.858 118.700 0.011 0.000 2.609 21 N HA -0.166 4.574 4.740 0.000 0.000 0.190 21 N C 1.844 177.385 175.510 0.051 0.000 1.157 21 N CA 0.900 53.969 53.050 0.032 0.000 0.918 21 N CB -0.461 38.050 38.487 0.039 0.000 0.978 21 N HN 0.416 nan 8.380 nan 0.000 0.448 22 L N 0.985 122.236 121.223 0.046 0.000 2.010 22 L HA -0.304 4.036 4.340 0.000 0.000 0.219 22 L C 2.098 179.090 176.870 0.204 0.000 1.077 22 L CA 1.867 56.770 54.840 0.104 0.000 0.773 22 L CB -0.334 41.788 42.059 0.105 0.000 0.892 22 L HN 0.346 nan 8.230 nan 0.000 0.436 23 H N -1.902 117.185 119.070 0.028 0.000 2.457 23 H HA -0.072 4.484 4.556 0.000 0.000 0.294 23 H C 2.069 177.417 175.328 0.032 0.000 1.064 23 H CA 0.390 56.456 56.048 0.029 0.000 1.330 23 H CB -0.132 29.647 29.762 0.029 0.000 1.395 23 H HN 0.580 nan 8.280 nan 0.000 0.541 24 G N 0.933 109.826 108.800 0.155 0.000 2.402 24 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 24 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 24 G C 1.737 176.686 174.900 0.081 0.000 1.162 24 G CA 0.251 45.408 45.100 0.096 0.000 0.777 24 G HN 0.226 nan 8.290 nan 0.000 0.539 25 R N 0.089 120.634 120.500 0.075 0.000 2.115 25 R HA 0.157 4.497 4.340 0.000 0.000 0.230 25 R C 2.497 178.823 176.300 0.045 0.000 1.111 25 R CA 0.535 56.667 56.100 0.053 0.000 0.976 25 R CB -0.446 29.882 30.300 0.046 0.000 0.870 25 R HN 0.441 nan 8.270 nan 0.000 0.445 26 I N -0.015 120.588 120.570 0.055 0.000 2.090 26 I HA -0.288 3.882 4.170 0.000 0.000 0.236 26 I C 1.977 178.116 176.117 0.037 0.000 1.064 26 I CA 1.509 62.825 61.300 0.027 0.000 1.324 26 I CB -0.330 37.677 38.000 0.011 0.000 1.044 26 I HN 0.064 nan 8.210 nan 0.000 0.399 27 I N 0.534 121.156 120.570 0.087 0.000 2.208 27 I HA -0.304 3.866 4.170 0.000 0.000 0.245 27 I C 2.383 178.599 176.117 0.165 0.000 1.097 27 I CA 1.590 62.993 61.300 0.172 0.000 1.363 27 I CB -0.534 37.563 38.000 0.162 0.000 1.051 27 I HN 0.279 nan 8.210 nan 0.000 0.413 28 E N 0.068 120.329 120.200 0.101 0.000 2.265 28 E HA -0.197 4.153 4.350 0.000 0.000 0.196 28 E C 2.267 178.890 176.600 0.038 0.000 0.996 28 E CA 1.196 57.646 56.400 0.083 0.000 0.832 28 E CB 0.009 29.746 29.700 0.062 0.000 0.756 28 E HN 0.342 nan 8.360 nan 0.000 0.491 29 S N -0.179 115.521 115.700 -0.001 0.000 2.362 29 S HA -0.034 4.436 4.470 0.000 0.000 0.221 29 S C 1.992 176.503 174.600 -0.148 0.000 1.032 29 S CA 0.935 59.103 58.200 -0.052 0.000 0.973 29 S CB 0.022 63.194 63.200 -0.047 0.000 0.849 29 S HN 0.318 nan 8.310 nan 0.000 0.465 30 A N -0.075 122.582 122.820 -0.272 0.000 2.016 30 A HA 0.302 4.622 4.320 0.000 0.000 0.217 30 A C 0.116 177.111 177.584 -0.982 0.000 1.162 30 A CA 0.562 52.189 52.037 -0.683 0.000 0.662 30 A CB -0.240 18.196 19.000 -0.940 0.000 0.812 30 A HN 0.518 nan 8.150 nan 0.000 0.450 31 F N -1.691 118.266 119.950 0.012 0.000 2.810 31 F HA 0.391 4.918 4.527 0.000 0.000 0.373 31 F C -2.349 173.467 175.800 0.027 0.000 1.174 31 F CA -2.163 55.847 58.000 0.016 0.000 1.141 31 F CB 1.584 40.589 39.000 0.007 0.000 1.420 31 F HN -0.068 nan 8.300 nan 0.000 0.518 32 P HA -0.089 nan 4.420 nan 0.000 0.230 32 P C 0.675 178.049 177.300 0.122 0.000 1.158 32 P CA 1.064 64.221 63.100 0.096 0.000 0.769 32 P CB 0.242 31.976 31.700 0.055 0.000 0.807 33 E N -0.949 119.351 120.200 0.167 0.000 2.511 33 E HA 0.035 4.386 4.350 0.000 0.000 0.196 33 E C 0.278 177.024 176.600 0.244 0.000 1.066 33 E CA 0.419 56.940 56.400 0.201 0.000 0.871 33 E CB -0.367 29.475 29.700 0.236 0.000 0.863 33 E HN 0.293 nan 8.360 nan 0.000 0.520 34 L N 0.905 122.240 121.223 0.187 0.000 2.346 34 L HA 0.428 4.768 4.340 0.000 0.000 0.276 34 L C -0.171 176.766 176.870 0.112 0.000 1.006 34 L CA -0.932 54.004 54.840 0.160 0.000 0.817 34 L CB 1.836 43.970 42.059 0.125 0.000 1.272 34 L HN -0.149 nan 8.230 nan 0.000 0.421 35 K N 3.125 123.580 120.400 0.091 0.000 2.367 35 K HA 0.539 4.859 4.320 0.000 0.000 0.263 35 K C -1.425 175.200 176.600 0.041 0.000 1.000 35 K CA -0.498 55.825 56.287 0.060 0.000 0.891 35 K CB 1.558 34.086 32.500 0.048 0.000 1.117 35 K HN 0.398 nan 8.250 nan 0.000 0.443 36 V N 4.587 124.523 119.914 0.037 0.000 2.407 36 V HA 0.276 4.396 4.120 0.000 0.000 0.278 36 V C -0.277 175.825 176.094 0.013 0.000 1.037 36 V CA -0.871 61.435 62.300 0.010 0.000 0.900 36 V CB 1.515 33.353 31.823 0.024 0.000 0.983 36 V HN 0.491 nan 8.190 nan 0.000 0.459 37 V N 4.246 124.149 119.914 -0.018 0.000 2.357 37 V HA 0.431 4.551 4.120 0.000 0.000 0.284 37 V C 0.194 176.330 176.094 0.070 0.000 1.018 37 V CA -0.164 62.167 62.300 0.051 0.000 0.841 37 V CB 1.551 33.441 31.823 0.112 0.000 0.991 37 V HN 0.918 nan 8.190 nan 0.000 0.437 38 S N 5.385 121.160 115.700 0.125 0.000 2.549 38 S HA 0.801 5.271 4.470 0.000 0.000 0.297 38 S C -0.316 174.417 174.600 0.223 0.000 1.115 38 S CA -0.848 57.448 58.200 0.160 0.000 1.059 38 S CB 1.445 64.690 63.200 0.075 0.000 1.046 38 S HN 0.715 nan 8.310 nan 0.000 0.506 39 R N 0.572 121.232 120.500 0.266 0.000 2.515 39 R HA 0.375 4.715 4.340 0.000 0.000 0.278 39 R C -0.949 175.405 176.300 0.090 0.000 1.107 39 R CA -0.576 55.607 56.100 0.138 0.000 0.945 39 R CB 1.140 31.466 30.300 0.042 0.000 1.219 39 R HN 0.898 nan 8.270 nan 0.000 0.434 40 C N 2.186 121.503 119.300 0.029 0.000 2.362 40 C HA 0.741 5.201 4.460 0.000 0.000 0.363 40 C C 1.098 176.086 174.990 -0.003 0.000 1.220 40 C CA -1.071 57.954 59.018 0.012 0.000 2.379 40 C CB -0.268 27.469 27.740 -0.005 0.000 2.351 40 C HN 0.881 nan 8.230 nan 0.000 0.582 41 I N -0.547 120.023 120.570 -0.001 0.000 2.713 41 I HA 0.518 4.688 4.170 0.000 0.000 0.300 41 I C 0.212 176.322 176.117 -0.012 0.000 1.009 41 I CA -0.153 61.140 61.300 -0.011 0.000 1.305 41 I CB 0.449 38.445 38.000 -0.006 0.000 1.430 41 I HN 0.599 nan 8.210 nan 0.000 0.546 42 E N 1.774 121.964 120.200 -0.016 0.000 2.283 42 E HA 0.136 4.486 4.350 0.000 0.000 0.267 42 E C -0.737 175.858 176.600 -0.008 0.000 1.045 42 E CA -0.173 56.219 56.400 -0.013 0.000 0.884 42 E CB 0.878 30.567 29.700 -0.017 0.000 1.106 42 E HN 0.717 nan 8.360 nan 0.000 0.408 43 D N 1.170 121.568 120.400 -0.004 0.000 2.699 43 D HA -0.196 4.444 4.640 0.000 0.000 0.239 43 D C -0.376 175.926 176.300 0.004 0.000 1.136 43 D CA 0.915 54.915 54.000 0.001 0.000 0.668 43 D CB -0.751 40.048 40.800 -0.003 0.000 1.060 43 D HN 0.191 nan 8.370 nan 0.000 0.429 44 Q N -1.498 118.307 119.800 0.008 0.000 3.007 44 Q HA 0.283 4.623 4.340 0.000 0.000 0.321 44 Q C -2.231 173.786 176.000 0.028 0.000 0.784 44 Q CA -1.032 54.779 55.803 0.014 0.000 0.990 44 Q CB 1.188 29.927 28.738 0.001 0.000 1.493 44 Q HN 0.024 nan 8.270 nan 0.000 0.382 45 P HA -0.155 nan 4.420 nan 0.000 0.217 45 P C -0.147 177.186 177.300 0.056 0.000 1.151 45 P CA 1.189 64.311 63.100 0.038 0.000 0.828 45 P CB 0.223 31.943 31.700 0.034 0.000 0.788 46 K N -0.687 119.770 120.400 0.095 0.000 2.570 46 K HA 0.399 4.720 4.320 0.000 0.000 0.210 46 K C 1.089 177.794 176.600 0.174 0.000 1.048 46 K CA 0.053 56.426 56.287 0.145 0.000 1.167 46 K CB -0.559 32.070 32.500 0.216 0.000 0.892 46 K HN -0.018 nan 8.250 nan 0.000 0.480 47 G N 2.578 111.432 108.800 0.091 0.000 2.602 47 G HA2 -0.320 3.640 3.960 0.000 0.000 0.317 47 G HA3 -0.320 3.640 3.960 0.000 0.000 0.317 47 G C -0.146 174.774 174.900 0.033 0.000 1.327 47 G CA 0.170 45.305 45.100 0.059 0.000 0.971 47 G HN 0.400 nan 8.290 nan 0.000 0.540 48 I N 1.234 121.814 120.570 0.016 0.000 2.339 48 I HA 0.435 4.606 4.170 0.000 0.000 0.290 48 I C 0.612 176.733 176.117 0.007 0.000 0.994 48 I CA -0.455 60.807 61.300 -0.063 0.000 1.191 48 I CB 1.301 39.273 38.000 -0.046 0.000 1.343 48 I HN 0.681 nan 8.210 nan 0.000 0.458 49 Y N 4.382 124.683 120.300 0.003 0.000 2.425 49 Y HA 0.378 4.928 4.550 0.000 0.000 0.261 49 Y C 0.093 175.990 175.900 -0.005 0.000 1.084 49 Y CA -0.729 57.370 58.100 -0.001 0.000 1.248 49 Y CB -0.068 38.390 38.460 -0.003 0.000 1.270 49 Y HN 0.584 nan 8.280 nan 0.000 0.524 50 N N -0.346 118.215 118.700 -0.232 0.000 3.387 50 N HA 0.133 4.873 4.740 0.000 0.000 0.322 50 N C 0.594 176.026 175.510 -0.130 0.000 1.588 50 N CA -0.239 52.764 53.050 -0.079 0.000 0.778 50 N CB 0.484 38.983 38.487 0.020 0.000 1.883 50 N HN 0.073 nan 8.380 nan 0.000 0.628 51 E N -0.451 119.707 120.200 -0.071 0.000 2.028 51 E HA -0.227 4.123 4.350 0.000 0.000 0.191 51 E C 0.878 177.423 176.600 -0.090 0.000 0.988 51 E CA 1.281 57.644 56.400 -0.062 0.000 0.799 51 E CB -0.046 29.636 29.700 -0.031 0.000 0.755 51 E HN 0.615 nan 8.360 nan 0.000 0.447 52 E N 0.213 120.354 120.200 -0.099 0.000 2.118 52 E HA -0.160 4.190 4.350 0.000 0.000 0.195 52 E C 1.983 178.491 176.600 -0.153 0.000 0.992 52 E CA 2.145 58.484 56.400 -0.101 0.000 0.804 52 E CB -0.508 29.148 29.700 -0.073 0.000 0.741 52 E HN 0.425 nan 8.360 nan 0.000 0.458 53 T N -2.061 112.326 114.554 -0.279 0.000 2.962 53 T HA -0.117 4.233 4.350 0.000 0.000 0.270 53 T C 1.767 176.355 174.700 -0.187 0.000 1.088 53 T CA 1.284 63.194 62.100 -0.318 0.000 1.127 53 T CB -0.134 68.345 68.868 -0.647 0.000 0.883 53 T HN 0.192 nan 8.240 nan 0.000 0.493 54 E N 1.412 121.522 120.200 -0.149 0.000 2.060 54 E HA -0.027 4.323 4.350 0.000 0.000 0.189 54 E C 2.394 178.957 176.600 -0.062 0.000 0.974 54 E CA 0.580 56.928 56.400 -0.087 0.000 0.808 54 E CB -0.115 29.545 29.700 -0.067 0.000 0.768 54 E HN 0.216 nan 8.360 nan 0.000 0.453 55 R N 0.770 121.233 120.500 -0.062 0.000 2.152 55 R HA -0.107 4.233 4.340 0.000 0.000 0.232 55 R C 2.158 178.433 176.300 -0.042 0.000 1.117 55 R CA 1.497 57.571 56.100 -0.044 0.000 0.981 55 R CB -0.549 29.727 30.300 -0.040 0.000 0.870 55 R HN 0.524 nan 8.270 nan 0.000 0.451 56 E N 0.578 120.744 120.200 -0.057 0.000 2.060 56 E HA -0.012 4.338 4.350 0.000 0.000 0.189 56 E C 1.764 178.341 176.600 -0.040 0.000 0.974 56 E CA 0.745 57.116 56.400 -0.049 0.000 0.808 56 E CB 0.040 29.702 29.700 -0.062 0.000 0.768 56 E HN 0.221 nan 8.360 nan 0.000 0.453 57 A N 1.103 123.896 122.820 -0.045 0.000 2.014 57 A HA -0.149 4.171 4.320 0.000 0.000 0.218 57 A C 1.860 179.433 177.584 -0.018 0.000 1.163 57 A CA 1.147 53.166 52.037 -0.030 0.000 0.652 57 A CB -0.404 18.576 19.000 -0.032 0.000 0.808 57 A HN 0.320 nan 8.150 nan 0.000 0.449 58 E N -0.079 120.109 120.200 -0.019 0.000 2.033 58 E HA -0.191 4.159 4.350 0.000 0.000 0.199 58 E C -0.499 176.097 176.600 -0.006 0.000 1.011 58 E CA 1.708 58.102 56.400 -0.010 0.000 0.815 58 E CB -1.012 28.681 29.700 -0.012 0.000 0.755 58 E HN 0.534 nan 8.360 nan 0.000 0.451 59 P HA -0.178 nan 4.420 nan 0.000 0.218 59 P C 0.797 178.091 177.300 -0.010 0.000 1.148 59 P CA 1.560 64.655 63.100 -0.009 0.000 0.822 59 P CB -0.015 31.678 31.700 -0.012 0.000 0.784 60 K N -0.269 120.123 120.400 -0.012 0.000 2.057 60 K HA -0.044 4.276 4.320 0.000 0.000 0.206 60 K C 2.416 179.011 176.600 -0.008 0.000 1.050 60 K CA 1.102 57.380 56.287 -0.014 0.000 0.935 60 K CB -0.549 31.942 32.500 -0.015 0.000 0.715 60 K HN 0.155 nan 8.250 nan 0.000 0.439 61 I N 1.364 121.936 120.570 0.003 0.000 2.163 61 I HA -0.305 3.865 4.170 0.000 0.000 0.243 61 I C 2.322 178.455 176.117 0.027 0.000 1.085 61 I CA 1.375 62.688 61.300 0.022 0.000 1.347 61 I CB -0.343 37.673 38.000 0.026 0.000 1.044 61 I HN 0.135 nan 8.210 nan 0.000 0.408 62 I N 0.196 120.776 120.570 0.016 0.000 2.208 62 I HA -0.326 3.844 4.170 0.000 0.000 0.245 62 I C 2.761 178.884 176.117 0.009 0.000 1.097 62 I CA 1.377 62.687 61.300 0.017 0.000 1.363 62 I CB -0.427 37.578 38.000 0.009 0.000 1.051 62 I HN 0.172 nan 8.210 nan 0.000 0.413 63 R N 0.567 121.063 120.500 -0.008 0.000 2.088 63 R HA -0.206 4.135 4.340 0.000 0.000 0.232 63 R C 2.249 178.520 176.300 -0.049 0.000 1.136 63 R CA 1.609 57.693 56.100 -0.026 0.000 0.926 63 R CB -0.741 29.538 30.300 -0.035 0.000 0.837 63 R HN 0.156 nan 8.270 nan 0.000 0.429 64 L N 0.394 121.576 121.223 -0.069 0.000 2.043 64 L HA -0.186 4.154 4.340 0.000 0.000 0.212 64 L C 2.088 178.894 176.870 -0.107 0.000 1.075 64 L CA 2.260 57.004 54.840 -0.161 0.000 0.752 64 L CB -0.848 41.135 42.059 -0.126 0.000 0.891 64 L HN 0.308 nan 8.230 nan 0.000 0.432 65 A N -0.898 121.964 122.820 0.071 0.000 1.908 65 A HA -0.237 4.083 4.320 0.000 0.000 0.218 65 A C 2.312 179.979 177.584 0.138 0.000 1.181 65 A CA 1.972 54.127 52.037 0.197 0.000 0.627 65 A CB -0.498 18.581 19.000 0.131 0.000 0.818 65 A HN 0.515 nan 8.150 nan 0.000 0.445 66 K N -0.627 119.804 120.400 0.051 0.000 2.217 66 K HA -0.132 4.188 4.320 0.000 0.000 0.202 66 K C 2.035 178.642 176.600 0.012 0.000 1.051 66 K CA 1.178 57.486 56.287 0.034 0.000 0.952 66 K CB -0.089 32.417 32.500 0.011 0.000 0.736 66 K HN 0.740 nan 8.250 nan 0.000 0.453 67 E N 0.454 120.620 120.200 -0.057 0.000 2.077 67 E HA -0.182 4.168 4.350 0.000 0.000 0.193 67 E C 1.606 178.159 176.600 -0.079 0.000 0.989 67 E CA 1.061 57.384 56.400 -0.128 0.000 0.800 67 E CB -0.007 29.525 29.700 -0.279 0.000 0.746 67 E HN 0.144 nan 8.360 nan 0.000 0.452 68 F N 1.505 121.459 119.950 0.007 0.000 2.146 68 F HA -0.076 4.451 4.527 0.000 0.000 0.298 68 F C 2.426 178.233 175.800 0.011 0.000 1.096 68 F CA 1.462 59.468 58.000 0.010 0.000 1.275 68 F CB -0.528 38.479 39.000 0.012 0.000 1.008 68 F HN 0.151 nan 8.300 nan 0.000 0.480 69 E N 0.234 120.555 120.200 0.202 0.000 2.110 69 E HA -0.198 4.152 4.350 0.000 0.000 0.193 69 E C 2.325 178.973 176.600 0.081 0.000 0.988 69 E CA 0.992 57.461 56.400 0.116 0.000 0.804 69 E CB 0.023 29.772 29.700 0.082 0.000 0.745 69 E HN 0.349 nan 8.360 nan 0.000 0.458 70 R N 0.232 120.771 120.500 0.065 0.000 2.115 70 R HA -0.065 4.275 4.340 0.000 0.000 0.226 70 R C 2.314 178.642 176.300 0.047 0.000 1.100 70 R CA 0.979 57.103 56.100 0.040 0.000 0.980 70 R CB -0.081 30.230 30.300 0.018 0.000 0.875 70 R HN 0.226 nan 8.270 nan 0.000 0.445 71 E N -0.395 119.848 120.200 0.072 0.000 2.085 71 E HA -0.139 4.211 4.350 0.000 0.000 0.194 71 E C 1.010 177.653 176.600 0.072 0.000 0.994 71 E CA 1.527 57.975 56.400 0.080 0.000 0.801 71 E CB 0.056 29.841 29.700 0.142 0.000 0.743 71 E HN 0.581 nan 8.360 nan 0.000 0.453 72 G N 0.830 109.678 108.800 0.079 0.000 2.147 72 G HA2 -0.198 3.762 3.960 0.000 0.000 0.128 72 G HA3 -0.198 3.762 3.960 0.000 0.000 0.128 72 G C 0.308 175.243 174.900 0.059 0.000 1.026 72 G CA 0.162 45.296 45.100 0.057 0.000 0.693 72 G HN 0.258 nan 8.290 nan 0.000 0.499 73 V N -1.940 118.020 119.914 0.077 0.000 2.924 73 V HA 0.491 4.611 4.120 0.000 0.000 0.305 73 V C 1.153 177.269 176.094 0.037 0.000 1.073 73 V CA 0.625 62.953 62.300 0.046 0.000 1.098 73 V CB 1.210 33.039 31.823 0.010 0.000 1.000 73 V HN 0.092 nan 8.190 nan 0.000 0.484 74 D N 2.541 122.965 120.400 0.040 0.000 2.194 74 D HA 0.286 4.926 4.640 0.000 0.000 0.204 74 D C 0.705 177.022 176.300 0.028 0.000 0.964 74 D CA 1.887 55.926 54.000 0.066 0.000 0.846 74 D CB 0.664 41.559 40.800 0.159 0.000 0.962 74 D HN 0.988 nan 8.370 nan 0.000 0.490 75 A N -0.168 122.644 122.820 -0.013 0.000 2.599 75 A HA 0.541 4.861 4.320 0.000 0.000 0.290 75 A C -1.583 175.948 177.584 -0.089 0.000 1.101 75 A CA -0.599 51.413 52.037 -0.041 0.000 0.674 75 A CB 1.360 20.326 19.000 -0.057 0.000 1.277 75 A HN -0.083 nan 8.150 nan 0.000 0.419 76 I N 0.462 120.986 120.570 -0.076 0.000 2.603 76 I HA 0.577 4.747 4.170 0.000 0.000 0.300 76 I C -0.535 175.532 176.117 -0.083 0.000 1.017 76 I CA -0.757 60.479 61.300 -0.107 0.000 1.098 76 I CB 1.498 39.485 38.000 -0.022 0.000 1.279 76 I HN 0.551 nan 8.210 nan 0.000 0.437 77 I N 5.848 126.359 120.570 -0.098 0.000 2.500 77 I HA 0.350 4.520 4.170 0.000 0.000 0.286 77 I C -0.551 175.564 176.117 -0.004 0.000 1.063 77 I CA -0.376 60.897 61.300 -0.046 0.000 1.062 77 I CB 2.109 40.080 38.000 -0.049 0.000 1.223 77 I HN 0.316 nan 8.210 nan 0.000 0.435 78 I N 5.381 125.964 120.570 0.021 0.000 2.282 78 I HA 0.136 4.306 4.170 0.000 0.000 0.290 78 I C 0.508 176.659 176.117 0.056 0.000 1.090 78 I CA -0.039 61.289 61.300 0.047 0.000 1.231 78 I CB 0.818 38.843 38.000 0.041 0.000 1.434 78 I HN 0.485 nan 8.210 nan 0.000 0.487 79 S N 5.342 121.093 115.700 0.086 0.000 3.455 79 S HA 0.105 4.575 4.470 0.000 0.000 0.288 79 S C -0.305 174.365 174.600 0.116 0.000 1.231 79 S CA -0.185 58.097 58.200 0.137 0.000 1.031 79 S CB -0.366 63.001 63.200 0.278 0.000 1.570 79 S HN 0.729 nan 8.310 nan 0.000 0.519 80 C N 2.417 121.762 119.300 0.076 0.000 3.029 80 C HA 0.525 4.985 4.460 0.000 0.000 0.396 80 C C 1.083 176.097 174.990 0.039 0.000 1.072 80 C CA -0.664 58.390 59.018 0.059 0.000 1.269 80 C CB -0.367 27.400 27.740 0.045 0.000 1.684 80 C HN 0.773 nan 8.230 nan 0.000 0.510 81 A N 3.154 125.995 122.820 0.035 0.000 2.272 81 A HA 0.204 4.524 4.320 0.000 0.000 0.213 81 A C 1.850 179.444 177.584 0.017 0.000 1.183 81 A CA 1.890 53.940 52.037 0.021 0.000 0.719 81 A CB -0.117 18.893 19.000 0.018 0.000 0.771 81 A HN 1.719 nan 8.150 nan 0.000 0.484 82 A N -1.508 121.323 122.820 0.018 0.000 2.308 82 A HA 0.385 4.705 4.320 0.000 0.000 0.217 82 A C 0.471 178.061 177.584 0.009 0.000 1.216 82 A CA 0.634 52.678 52.037 0.012 0.000 0.864 82 A CB -0.025 18.981 19.000 0.010 0.000 0.902 82 A HN 0.359 nan 8.150 nan 0.000 0.499 83 D N -0.519 119.888 120.400 0.012 0.000 2.718 83 D HA -0.093 4.547 4.640 0.000 0.000 0.242 83 D C -2.531 173.775 176.300 0.009 0.000 1.123 83 D CA 1.045 55.051 54.000 0.011 0.000 0.690 83 D CB -1.009 39.795 40.800 0.007 0.000 1.059 83 D HN 0.400 nan 8.370 nan 0.000 0.429 84 P HA 0.234 nan 4.420 nan 0.000 0.264 84 P C 0.582 177.887 177.300 0.010 0.000 1.236 84 P CA 0.932 64.036 63.100 0.006 0.000 0.811 84 P CB 1.040 32.742 31.700 0.005 0.000 0.840 85 A N 2.578 125.402 122.820 0.006 0.000 2.899 85 A HA -0.199 4.121 4.320 0.000 0.000 0.257 85 A C 1.333 178.924 177.584 0.013 0.000 1.335 85 A CA 1.055 53.097 52.037 0.008 0.000 0.924 85 A CB -2.443 16.563 19.000 0.010 0.000 1.105 85 A HN 0.318 nan 8.150 nan 0.000 0.765 86 V N -0.385 119.536 119.914 0.012 0.000 2.270 86 V HA -0.269 3.851 4.120 0.000 0.000 0.245 86 V C 2.332 178.433 176.094 0.010 0.000 1.043 86 V CA 2.595 64.903 62.300 0.013 0.000 1.014 86 V CB -0.593 31.235 31.823 0.010 0.000 0.645 86 V HN 0.762 nan 8.190 nan 0.000 0.447 87 E N 0.047 120.251 120.200 0.007 0.000 2.118 87 E HA -0.251 4.099 4.350 0.000 0.000 0.195 87 E C 2.239 178.843 176.600 0.007 0.000 0.992 87 E CA 1.302 57.706 56.400 0.006 0.000 0.804 87 E CB -0.178 29.524 29.700 0.004 0.000 0.741 87 E HN 0.577 nan 8.360 nan 0.000 0.458 88 K N 0.329 120.734 120.400 0.007 0.000 2.217 88 K HA -0.037 4.283 4.320 0.000 0.000 0.202 88 K C 2.081 178.688 176.600 0.011 0.000 1.051 88 K CA 0.660 56.952 56.287 0.008 0.000 0.952 88 K CB 0.215 32.719 32.500 0.006 0.000 0.736 88 K HN -0.020 nan 8.250 nan 0.000 0.453 89 V N 1.238 121.161 119.914 0.015 0.000 2.488 89 V HA -0.150 3.970 4.120 0.000 0.000 0.246 89 V C 2.120 178.226 176.094 0.019 0.000 1.046 89 V CA 1.349 63.661 62.300 0.022 0.000 1.053 89 V CB -0.396 31.445 31.823 0.030 0.000 0.679 89 V HN 0.236 nan 8.190 nan 0.000 0.458 90 R N 0.478 120.986 120.500 0.014 0.000 2.083 90 R HA -0.136 4.204 4.340 0.000 0.000 0.237 90 R C 2.133 178.440 176.300 0.011 0.000 1.137 90 R CA 1.308 57.415 56.100 0.011 0.000 0.951 90 R CB -0.330 29.974 30.300 0.008 0.000 0.851 90 R HN 0.419 nan 8.270 nan 0.000 0.434 91 K N 0.529 120.934 120.400 0.009 0.000 2.633 91 K HA -0.062 4.258 4.320 0.000 0.000 0.193 91 K C 1.340 177.946 176.600 0.009 0.000 1.033 91 K CA 0.624 56.916 56.287 0.008 0.000 0.980 91 K CB 0.162 32.666 32.500 0.006 0.000 0.800 91 K HN 0.248 nan 8.250 nan 0.000 0.493 92 L N -0.923 120.308 121.223 0.012 0.000 2.666 92 L HA 0.137 4.477 4.340 0.000 0.000 0.184 92 L C 0.185 177.065 176.870 0.017 0.000 1.092 92 L CA -0.337 54.511 54.840 0.014 0.000 0.857 92 L CB -0.051 42.018 42.059 0.016 0.000 1.281 92 L HN -0.026 nan 8.230 nan 0.000 0.489 93 L N 0.187 121.423 121.223 0.021 0.000 2.436 93 L HA 0.139 4.479 4.340 0.000 0.000 0.265 93 L C 1.411 178.292 176.870 0.019 0.000 1.168 93 L CA 0.778 55.633 54.840 0.025 0.000 0.815 93 L CB 1.137 43.217 42.059 0.034 0.000 1.109 93 L HN 0.004 nan 8.230 nan 0.000 0.462 94 S N 1.410 117.121 115.700 0.019 0.000 2.458 94 S HA 0.176 4.646 4.470 0.000 0.000 0.223 94 S C 0.726 175.334 174.600 0.013 0.000 1.019 94 S CA -0.008 58.201 58.200 0.015 0.000 0.937 94 S CB -0.327 62.882 63.200 0.016 0.000 0.788 94 S HN 0.570 nan 8.310 nan 0.000 0.511 95 I N 0.361 120.941 120.570 0.017 0.000 2.823 95 I HA 0.407 4.577 4.170 0.000 0.000 0.290 95 I C -3.002 173.117 176.117 0.003 0.000 1.091 95 I CA -2.551 58.757 61.300 0.012 0.000 1.365 95 I CB -0.103 37.908 38.000 0.018 0.000 1.427 95 I HN -0.207 nan 8.210 nan 0.000 0.583 96 P HA 0.186 nan 4.420 nan 0.000 0.271 96 P C -1.022 176.267 177.300 -0.018 0.000 1.216 96 P CA -0.100 62.990 63.100 -0.017 0.000 0.776 96 P CB 0.979 32.658 31.700 -0.035 0.000 0.881 97 V N 5.089 124.996 119.914 -0.012 0.000 2.407 97 V HA 0.304 4.424 4.120 0.000 0.000 0.291 97 V C 0.036 176.122 176.094 -0.013 0.000 1.018 97 V CA -0.483 61.812 62.300 -0.009 0.000 0.842 97 V CB 1.318 33.144 31.823 0.006 0.000 0.996 97 V HN 0.343 nan 8.190 nan 0.000 0.426 98 I N 3.767 124.324 120.570 -0.022 0.000 2.353 98 I HA 0.627 4.797 4.170 0.000 0.000 0.293 98 I C 0.941 177.051 176.117 -0.011 0.000 0.992 98 I CA 0.197 61.483 61.300 -0.023 0.000 1.268 98 I CB 1.632 39.607 38.000 -0.042 0.000 1.387 98 I HN 0.668 nan 8.210 nan 0.000 0.478 99 G N 4.006 112.802 108.800 -0.007 0.000 2.347 99 G HA2 0.506 4.466 3.960 0.000 0.000 0.314 99 G HA3 0.506 4.466 3.960 0.000 0.000 0.314 99 G C 0.739 175.639 174.900 -0.000 0.000 1.126 99 G CA -0.162 44.938 45.100 0.001 0.000 0.929 99 G HN 0.855 nan 8.290 nan 0.000 0.441 100 A N 2.331 125.156 122.820 0.008 0.000 2.076 100 A HA 0.037 4.357 4.320 0.000 0.000 0.220 100 A C 2.420 180.005 177.584 0.002 0.000 1.160 100 A CA 2.172 54.212 52.037 0.006 0.000 0.653 100 A CB -0.230 18.782 19.000 0.021 0.000 0.801 100 A HN 0.862 nan 8.150 nan 0.000 0.455 101 G N -0.580 108.224 108.800 0.006 0.000 2.453 101 G HA2 -0.009 3.951 3.960 0.000 0.000 0.215 101 G HA3 -0.009 3.951 3.960 0.000 0.000 0.215 101 G C 1.752 176.652 174.900 -0.000 0.000 1.147 101 G CA 1.237 46.339 45.100 0.004 0.000 0.802 101 G HN 0.799 nan 8.290 nan 0.000 0.535 102 S N -0.033 115.666 115.700 -0.002 0.000 2.528 102 S HA 0.129 4.599 4.470 0.000 0.000 0.219 102 S C 2.176 176.770 174.600 -0.010 0.000 0.985 102 S CA 1.037 59.234 58.200 -0.005 0.000 0.914 102 S CB 0.305 63.502 63.200 -0.005 0.000 0.776 102 S HN 0.150 nan 8.310 nan 0.000 0.526 103 S N 1.116 116.809 115.700 -0.012 0.000 2.387 103 S HA 0.115 4.585 4.470 0.000 0.000 0.221 103 S C 1.836 176.428 174.600 -0.012 0.000 1.041 103 S CA 0.719 58.908 58.200 -0.018 0.000 0.959 103 S CB -0.430 62.756 63.200 -0.024 0.000 0.843 103 S HN 0.364 nan 8.310 nan 0.000 0.488 104 V N 2.669 122.575 119.914 -0.013 0.000 2.515 104 V HA -0.116 4.004 4.120 0.000 0.000 0.250 104 V C 2.341 178.425 176.094 -0.016 0.000 1.058 104 V CA 2.146 64.434 62.300 -0.019 0.000 1.064 104 V CB -0.467 31.343 31.823 -0.023 0.000 0.675 104 V HN 0.675 nan 8.190 nan 0.000 0.461 105 S N -0.162 115.534 115.700 -0.008 0.000 2.458 105 S HA 0.152 4.622 4.470 0.000 0.000 0.223 105 S C 2.012 176.615 174.600 0.005 0.000 1.019 105 S CA 0.817 59.015 58.200 -0.003 0.000 0.937 105 S CB -0.067 63.132 63.200 -0.001 0.000 0.788 105 S HN 0.669 nan 8.310 nan 0.000 0.511 106 A N 1.689 124.510 122.820 0.001 0.000 1.970 106 A HA 0.373 4.693 4.320 0.000 0.000 0.216 106 A C 2.150 179.745 177.584 0.020 0.000 1.170 106 A CA 0.706 52.744 52.037 0.001 0.000 0.645 106 A CB -0.597 18.394 19.000 -0.015 0.000 0.816 106 A HN 0.512 nan 8.150 nan 0.000 0.447 107 L N -1.065 120.177 121.223 0.032 0.000 2.418 107 L HA 0.008 4.348 4.340 0.000 0.000 0.218 107 L C 2.839 179.806 176.870 0.163 0.000 1.125 107 L CA 0.618 55.515 54.840 0.095 0.000 0.835 107 L CB -0.286 41.823 42.059 0.083 0.000 0.953 107 L HN 0.427 nan 8.230 nan 0.000 0.454 108 A N 0.253 123.111 122.820 0.063 0.000 1.968 108 A HA -0.101 4.219 4.320 0.000 0.000 0.217 108 A C 2.165 179.824 177.584 0.126 0.000 1.169 108 A CA 1.019 53.080 52.037 0.039 0.000 0.638 108 A CB -0.429 18.563 19.000 -0.013 0.000 0.812 108 A HN 0.349 nan 8.150 nan 0.000 0.446 109 L N -0.849 120.429 121.223 0.092 0.000 2.201 109 L HA -0.119 4.221 4.340 0.000 0.000 0.212 109 L C 2.591 179.511 176.870 0.083 0.000 1.105 109 L CA 0.787 55.670 54.840 0.072 0.000 0.775 109 L CB -0.318 41.762 42.059 0.034 0.000 0.913 109 L HN 0.422 nan 8.230 nan 0.000 0.440 110 A N -1.887 121.005 122.820 0.119 0.000 2.259 110 A HA -0.033 4.287 4.320 0.000 0.000 0.208 110 A C 1.266 178.810 177.584 -0.066 0.000 1.201 110 A CA 0.522 52.571 52.037 0.020 0.000 0.824 110 A CB -0.367 18.622 19.000 -0.018 0.000 0.838 110 A HN 0.406 nan 8.150 nan 0.000 0.485 111 Y N -1.419 118.874 120.300 -0.012 0.000 2.452 111 Y HA 0.427 4.977 4.550 0.000 0.000 0.262 111 Y C 1.206 177.102 175.900 -0.007 0.000 1.089 111 Y CA 0.145 58.240 58.100 -0.008 0.000 1.262 111 Y CB 0.956 39.412 38.460 -0.006 0.000 1.236 111 Y HN 0.326 nan 8.280 nan 0.000 0.512 112 G N -0.982 107.900 108.800 0.137 0.000 2.519 112 G HA2 0.254 4.214 3.960 0.000 0.000 0.292 112 G HA3 0.254 4.214 3.960 0.000 0.000 0.292 112 G C -0.317 174.612 174.900 0.049 0.000 1.507 112 G CA -0.703 44.442 45.100 0.075 0.000 0.806 112 G HN -0.279 nan 8.290 nan 0.000 0.523 113 R N -0.344 120.174 120.500 0.030 0.000 2.100 113 R HA 0.107 4.447 4.340 0.000 0.000 0.220 113 R C 0.888 177.199 176.300 0.018 0.000 1.091 113 R CA 0.507 56.619 56.100 0.020 0.000 0.986 113 R CB 0.010 30.317 30.300 0.012 0.000 0.888 113 R HN 0.422 nan 8.270 nan 0.000 0.444 114 R N 1.552 122.063 120.500 0.018 0.000 2.296 114 R HA 0.260 4.600 4.340 0.000 0.000 0.327 114 R C -0.763 175.545 176.300 0.014 0.000 1.137 114 R CA -0.198 55.910 56.100 0.013 0.000 1.020 114 R CB 1.142 31.448 30.300 0.010 0.000 1.110 114 R HN -0.166 nan 8.270 nan 0.000 0.499 115 V N 1.760 121.681 119.914 0.011 0.000 2.472 115 V HA 0.572 4.692 4.120 0.000 0.000 0.290 115 V C 0.758 176.853 176.094 0.001 0.000 1.037 115 V CA -0.867 61.437 62.300 0.007 0.000 0.908 115 V CB 1.812 33.640 31.823 0.009 0.000 0.985 115 V HN 0.821 nan 8.190 nan 0.000 0.454 116 G N 2.447 111.244 108.800 -0.006 0.000 2.452 116 G HA2 0.623 4.583 3.960 0.000 0.000 0.324 116 G HA3 0.623 4.583 3.960 0.000 0.000 0.324 116 G C -1.226 173.668 174.900 -0.009 0.000 1.214 116 G CA -0.541 44.554 45.100 -0.007 0.000 0.947 116 G HN 0.549 nan 8.290 nan 0.000 0.478 117 V N 2.502 122.414 119.914 -0.003 0.000 2.398 117 V HA 0.380 4.500 4.120 0.000 0.000 0.286 117 V C 0.075 176.172 176.094 0.005 0.000 1.026 117 V CA -0.632 61.669 62.300 0.001 0.000 0.868 117 V CB 1.629 33.458 31.823 0.010 0.000 0.982 117 V HN 0.634 nan 8.190 nan 0.000 0.443 118 L N 5.785 127.010 121.223 0.003 0.000 2.417 118 L HA 0.445 4.785 4.340 0.000 0.000 0.258 118 L C 0.270 177.158 176.870 0.029 0.000 1.088 118 L CA -0.141 54.705 54.840 0.010 0.000 0.975 118 L CB 0.197 42.253 42.059 -0.004 0.000 1.341 118 L HN 0.736 nan 8.230 nan 0.000 0.431 124 T N 2.898 117.469 114.554 0.029 0.000 2.728 124 T HA 0.539 4.889 4.350 0.000 0.000 0.296 124 T C -2.465 172.246 174.700 0.018 0.000 0.940 124 T CA -1.111 61.005 62.100 0.026 0.000 1.013 124 T CB 0.958 69.842 68.868 0.026 0.000 0.912 124 T HN 0.077 nan 8.240 nan 0.000 0.484 125 P HA 0.040 nan 4.420 nan 0.000 0.266 125 P C 0.849 178.155 177.300 0.010 0.000 1.186 125 P CA -0.209 62.898 63.100 0.012 0.000 0.767 125 P CB 0.685 32.393 31.700 0.013 0.000 0.820 126 K N 3.077 123.481 120.400 0.007 0.000 2.026 126 K HA -0.131 4.189 4.320 0.000 0.000 0.208 126 K C 1.661 178.264 176.600 0.005 0.000 1.048 126 K CA 1.642 57.932 56.287 0.005 0.000 0.929 126 K CB -1.244 31.258 32.500 0.003 0.000 0.713 126 K HN 0.198 nan 8.250 nan 0.000 0.439 127 V N 0.670 120.587 119.914 0.005 0.000 2.392 127 V HA -0.201 3.919 4.120 0.000 0.000 0.249 127 V C 1.997 178.093 176.094 0.004 0.000 1.059 127 V CA 1.922 64.224 62.300 0.004 0.000 1.051 127 V CB -0.254 31.572 31.823 0.004 0.000 0.658 127 V HN 0.410 nan 8.190 nan 0.000 0.455 128 I N -0.433 120.141 120.570 0.005 0.000 2.202 128 I HA -0.198 3.972 4.170 0.000 0.000 0.242 128 I C 2.820 178.941 176.117 0.006 0.000 1.091 128 I CA 1.832 63.136 61.300 0.005 0.000 1.368 128 I CB -0.499 37.505 38.000 0.007 0.000 1.058 128 I HN 0.229 nan 8.210 nan 0.000 0.410 129 R N 0.348 120.853 120.500 0.007 0.000 2.096 129 R HA -0.123 4.217 4.340 0.000 0.000 0.235 129 R C 2.525 178.828 176.300 0.006 0.000 1.127 129 R CA 1.678 57.782 56.100 0.007 0.000 0.968 129 R CB -0.271 30.034 30.300 0.008 0.000 0.861 129 R HN 0.296 nan 8.270 nan 0.000 0.440 130 S N 0.804 116.507 115.700 0.005 0.000 2.345 130 S HA -0.074 4.396 4.470 0.000 0.000 0.220 130 S C 1.983 176.584 174.600 0.003 0.000 1.031 130 S CA 0.984 59.187 58.200 0.003 0.000 0.996 130 S CB -0.135 63.066 63.200 0.003 0.000 0.882 130 S HN 0.193 nan 8.310 nan 0.000 0.445 131 I N 1.480 122.052 120.570 0.002 0.000 2.113 131 I HA -0.194 3.976 4.170 0.000 0.000 0.238 131 I C 2.134 178.253 176.117 0.003 0.000 1.070 131 I CA 1.283 62.584 61.300 0.002 0.000 1.332 131 I CB -0.416 37.585 38.000 0.001 0.000 1.044 131 I HN 0.223 nan 8.210 nan 0.000 0.402 132 L N 0.057 121.282 121.223 0.004 0.000 2.093 132 L HA -0.071 4.269 4.340 0.000 0.000 0.208 132 L C 2.003 178.876 176.870 0.005 0.000 1.085 132 L CA 1.001 55.844 54.840 0.006 0.000 0.755 132 L CB -1.278 40.785 42.059 0.006 0.000 0.904 132 L HN 0.563 nan 8.230 nan 0.000 0.435 133 G N 0.612 109.415 108.800 0.005 0.000 2.672 133 G HA2 -0.465 3.495 3.960 0.000 0.000 0.332 133 G HA3 -0.465 3.495 3.960 0.000 0.000 0.332 133 G C 0.992 175.895 174.900 0.005 0.000 1.213 133 G CA 0.810 45.913 45.100 0.005 0.000 0.980 133 G HN 0.329 nan 8.290 nan 0.000 0.548 134 N N 1.814 120.517 118.700 0.005 0.000 2.270 134 N HA -0.054 4.686 4.740 0.000 0.000 0.181 134 N C 1.732 177.245 175.510 0.005 0.000 1.016 134 N CA 1.152 54.204 53.050 0.005 0.000 0.870 134 N CB -0.343 38.146 38.487 0.004 0.000 0.979 134 N HN 0.551 nan 8.380 nan 0.000 0.431 135 N N 1.046 119.750 118.700 0.006 0.000 2.575 135 N HA -0.075 4.665 4.740 0.000 0.000 0.192 135 N C 0.150 175.665 175.510 0.008 0.000 1.200 135 N CA 0.059 53.114 53.050 0.008 0.000 0.897 135 N CB 0.102 38.595 38.487 0.010 0.000 0.990 135 N HN 0.153 nan 8.380 nan 0.000 0.449 136 L N 2.193 123.420 121.223 0.007 0.000 2.328 136 L HA 0.197 4.537 4.340 0.000 0.000 0.280 136 L C 0.981 177.855 176.870 0.005 0.000 1.111 136 L CA -0.041 54.802 54.840 0.006 0.000 0.909 136 L CB -0.052 42.012 42.059 0.007 0.000 1.277 136 L HN -0.107 nan 8.230 nan 0.000 0.433 137 I N 3.361 123.934 120.570 0.004 0.000 2.546 137 I HA 0.122 4.292 4.170 0.000 0.000 0.255 137 I C 1.018 177.135 176.117 0.001 0.000 1.163 137 I CA 1.044 62.345 61.300 0.003 0.000 1.457 137 I CB -1.252 36.749 38.000 0.002 0.000 1.092 137 I HN 0.719 nan 8.210 nan 0.000 0.434 138 A N 0.671 123.492 122.820 0.001 0.000 2.522 138 A HA 0.545 4.865 4.320 0.000 0.000 0.294 138 A C -1.128 176.456 177.584 -0.000 0.000 1.001 138 A CA -0.729 51.308 52.037 -0.001 0.000 0.642 138 A CB 1.132 20.128 19.000 -0.007 0.000 1.326 138 A HN 0.140 nan 8.150 nan 0.000 0.435 139 E N 1.429 121.630 120.200 0.002 0.000 2.331 139 E HA 0.730 5.080 4.350 0.000 0.000 0.275 139 E C -1.862 174.736 176.600 -0.005 0.000 0.895 139 E CA -0.495 55.910 56.400 0.008 0.000 0.753 139 E CB 2.482 32.200 29.700 0.029 0.000 1.216 139 E HN 0.548 nan 8.360 nan 0.000 0.434 140 D N 0.293 120.680 120.400 -0.021 0.000 2.559 140 D HA 0.445 5.085 4.640 0.000 0.000 0.250 140 D C -1.244 175.023 176.300 -0.055 0.000 1.135 140 D CA -0.258 53.673 54.000 -0.115 0.000 0.955 140 D CB 1.872 42.588 40.800 -0.140 0.000 1.442 140 D HN 0.687 nan 8.370 nan 0.000 0.471 141 H N -2.926 116.144 119.070 0.001 0.000 2.961 141 H HA 0.443 4.999 4.556 0.000 0.000 0.371 141 H C -2.580 172.748 175.328 0.001 0.000 1.190 141 H CA -1.616 54.433 56.048 0.002 0.000 1.138 141 H CB 1.265 31.030 29.762 0.005 0.000 1.816 141 H HN -0.069 nan 8.280 nan 0.000 0.551 142 P HA -0.004 nan 4.420 nan 0.000 0.277 142 P C -0.537 176.833 177.300 0.117 0.000 1.617 142 P CA 0.450 63.596 63.100 0.076 0.000 0.829 142 P CB -0.668 31.066 31.700 0.056 0.000 1.774 157 R N 0.149 120.652 120.500 0.005 0.000 2.092 157 R HA 0.003 4.343 4.340 0.000 0.000 0.231 157 R C 2.128 178.430 176.300 0.003 0.000 1.119 157 R CA 1.297 57.400 56.100 0.005 0.000 0.970 157 R CB -0.247 30.055 30.300 0.003 0.000 0.864 157 R HN 0.447 nan 8.270 nan 0.000 0.440 158 R N 0.891 121.392 120.500 0.001 0.000 2.204 158 R HA -0.215 4.125 4.340 0.000 0.000 0.253 158 R C 1.337 177.637 176.300 -0.001 0.000 1.172 158 R CA 1.874 57.973 56.100 -0.001 0.000 0.994 158 R CB -0.094 30.205 30.300 -0.001 0.000 0.874 158 R HN 0.358 nan 8.270 nan 0.000 0.462 159 E N 0.147 120.349 120.200 0.004 0.000 2.007 159 E HA -0.211 4.139 4.350 0.000 0.000 0.203 159 E C 1.948 178.550 176.600 0.002 0.000 1.020 159 E CA 1.554 57.958 56.400 0.007 0.000 0.845 159 E CB -1.008 28.704 29.700 0.019 0.000 0.779 159 E HN 0.275 nan 8.360 nan 0.000 0.466 160 V N 1.813 121.732 119.914 0.008 0.000 2.380 160 V HA -0.240 3.880 4.120 0.000 0.000 0.251 160 V C 2.182 178.272 176.094 -0.007 0.000 1.063 160 V CA 1.424 63.727 62.300 0.005 0.000 1.055 160 V CB -0.410 31.419 31.823 0.010 0.000 0.657 160 V HN 0.191 nan 8.190 nan 0.000 0.455 161 I N 1.135 121.701 120.570 -0.007 0.000 2.163 161 I HA -0.210 3.960 4.170 0.000 0.000 0.243 161 I C 2.398 178.505 176.117 -0.016 0.000 1.085 161 I CA 2.106 63.400 61.300 -0.011 0.000 1.347 161 I CB -1.687 36.308 38.000 -0.008 0.000 1.044 161 I HN 0.456 nan 8.210 nan 0.000 0.408 162 N N 1.295 119.985 118.700 -0.017 0.000 2.188 162 N HA -0.091 4.649 4.740 0.000 0.000 0.184 162 N C 1.897 177.384 175.510 -0.038 0.000 1.018 162 N CA 1.522 54.557 53.050 -0.024 0.000 0.858 162 N CB -0.263 38.211 38.487 -0.022 0.000 0.989 162 N HN 0.350 nan 8.380 nan 0.000 0.426 163 A N 0.834 123.627 122.820 -0.045 0.000 2.067 163 A HA 0.110 4.430 4.320 0.000 0.000 0.219 163 A C 2.304 179.857 177.584 -0.052 0.000 1.158 163 A CA 1.584 53.578 52.037 -0.071 0.000 0.661 163 A CB -0.408 18.549 19.000 -0.071 0.000 0.801 163 A HN 0.329 nan 8.150 nan 0.000 0.452 164 A N -0.105 122.694 122.820 -0.034 0.000 1.898 164 A HA -0.021 4.299 4.320 0.000 0.000 0.214 164 A C 2.072 179.640 177.584 -0.028 0.000 1.183 164 A CA 1.459 53.479 52.037 -0.028 0.000 0.622 164 A CB -0.297 18.690 19.000 -0.023 0.000 0.824 164 A HN 0.475 nan 8.150 nan 0.000 0.444 165 K N -0.388 119.997 120.400 -0.026 0.000 2.148 165 K HA -0.048 4.272 4.320 0.000 0.000 0.204 165 K C 2.207 178.791 176.600 -0.027 0.000 1.050 165 K CA 1.079 57.352 56.287 -0.023 0.000 0.942 165 K CB -0.137 32.351 32.500 -0.020 0.000 0.724 165 K HN 0.334 nan 8.250 nan 0.000 0.446 166 R N 0.633 121.112 120.500 -0.036 0.000 2.115 166 R HA -0.055 4.285 4.340 0.000 0.000 0.230 166 R C 2.240 178.517 176.300 -0.038 0.000 1.111 166 R CA 0.947 57.022 56.100 -0.042 0.000 0.976 166 R CB -0.265 29.997 30.300 -0.063 0.000 0.870 166 R HN 0.187 nan 8.270 nan 0.000 0.445 167 L N 0.416 121.617 121.223 -0.037 0.000 2.072 167 L HA -0.136 4.204 4.340 0.000 0.000 0.205 167 L C 2.485 179.342 176.870 -0.021 0.000 1.079 167 L CA 1.061 55.883 54.840 -0.030 0.000 0.752 167 L CB -0.329 41.713 42.059 -0.029 0.000 0.906 167 L HN 0.006 nan 8.230 nan 0.000 0.436 168 K N 0.468 120.856 120.400 -0.020 0.000 2.057 168 K HA -0.230 4.090 4.320 0.000 0.000 0.207 168 K C 2.088 178.680 176.600 -0.013 0.000 1.049 168 K CA 1.361 57.639 56.287 -0.015 0.000 0.931 168 K CB -0.225 32.267 32.500 -0.014 0.000 0.714 168 K HN 0.071 nan 8.250 nan 0.000 0.440 169 E N 1.145 121.336 120.200 -0.015 0.000 2.153 169 E HA -0.178 4.172 4.350 0.000 0.000 0.194 169 E C 0.898 177.490 176.600 -0.012 0.000 0.988 169 E CA 1.233 57.625 56.400 -0.014 0.000 0.811 169 E CB 0.065 29.755 29.700 -0.017 0.000 0.746 169 E HN 0.344 nan 8.360 nan 0.000 0.466 170 K N -0.830 119.562 120.400 -0.014 0.000 2.505 170 K HA 0.084 4.404 4.320 0.000 0.000 0.192 170 K C 0.765 177.360 176.600 -0.007 0.000 1.025 170 K CA 0.489 56.770 56.287 -0.011 0.000 1.086 170 K CB 0.186 32.678 32.500 -0.014 0.000 0.840 170 K HN 0.237 nan 8.250 nan 0.000 0.514 171 G N 1.565 110.362 108.800 -0.006 0.000 2.165 171 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 171 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 171 G C 0.000 174.899 174.900 -0.001 0.000 1.035 171 G CA 0.086 45.184 45.100 -0.003 0.000 0.744 171 G HN 0.225 nan 8.290 nan 0.000 0.501 172 V N -2.542 117.370 119.914 -0.003 0.000 2.432 172 V HA 0.681 4.801 4.120 0.000 0.000 0.275 172 V C 1.157 177.252 176.094 0.002 0.000 1.043 172 V CA 0.171 62.470 62.300 -0.001 0.000 0.925 172 V CB 1.494 33.313 31.823 -0.006 0.000 0.985 172 V HN 0.359 nan 8.190 nan 0.000 0.466 173 E N 3.431 123.636 120.200 0.009 0.000 2.107 173 E HA 0.065 4.415 4.350 0.000 0.000 0.191 173 E C 0.585 177.196 176.600 0.018 0.000 0.982 173 E CA 1.171 57.581 56.400 0.018 0.000 0.809 173 E CB 0.596 30.313 29.700 0.028 0.000 0.756 173 E HN 0.645 nan 8.360 nan 0.000 0.459 174 V N 0.804 120.725 119.914 0.011 0.000 2.876 174 V HA 0.438 4.558 4.120 0.000 0.000 0.312 174 V C -1.594 174.483 176.094 -0.030 0.000 1.085 174 V CA -0.816 61.478 62.300 -0.011 0.000 0.945 174 V CB 1.860 33.688 31.823 0.008 0.000 1.017 174 V HN 0.007 nan 8.190 nan 0.000 0.428 175 I N 5.574 126.111 120.570 -0.055 0.000 2.418 175 I HA 0.683 4.853 4.170 0.000 0.000 0.287 175 I C 0.150 176.227 176.117 -0.068 0.000 1.008 175 I CA -0.695 60.575 61.300 -0.050 0.000 1.104 175 I CB 1.857 39.831 38.000 -0.042 0.000 1.264 175 I HN 0.775 nan 8.210 nan 0.000 0.438 176 A N 7.896 130.686 122.820 -0.050 0.000 2.249 176 A HA 0.618 4.938 4.320 0.000 0.000 0.314 176 A C -0.276 177.288 177.584 -0.034 0.000 1.290 176 A CA -0.529 51.478 52.037 -0.051 0.000 0.893 176 A CB 0.310 19.288 19.000 -0.036 0.000 1.165 176 A HN 0.731 nan 8.150 nan 0.000 0.530 177 L N 3.307 124.507 121.223 -0.038 0.000 2.485 177 L HA 0.186 4.526 4.340 0.000 0.000 0.279 177 L C 1.364 178.227 176.870 -0.012 0.000 1.124 177 L CA -0.095 54.731 54.840 -0.023 0.000 0.888 177 L CB 0.541 42.583 42.059 -0.030 0.000 1.217 177 L HN 0.877 nan 8.230 nan 0.000 0.464 178 G N 2.802 111.603 108.800 0.002 0.000 3.452 178 G HA2 0.206 4.166 3.960 0.000 0.000 0.258 178 G HA3 0.206 4.166 3.960 0.000 0.000 0.258 178 G C -0.103 174.809 174.900 0.018 0.000 1.305 178 G CA -0.052 45.054 45.100 0.010 0.000 1.514 178 G HN 0.663 nan 8.290 nan 0.000 0.593 179 C N 0.314 119.623 119.300 0.016 0.000 3.097 179 C HA 0.339 4.799 4.460 0.000 0.000 0.422 179 C C 1.472 176.476 174.990 0.024 0.000 0.999 179 C CA -0.008 59.027 59.018 0.029 0.000 1.235 179 C CB 0.297 28.059 27.740 0.037 0.000 1.615 179 C HN 0.499 nan 8.230 nan 0.000 0.553 180 T N 1.224 115.801 114.554 0.039 0.000 3.098 180 T HA 0.033 4.383 4.350 0.000 0.000 0.266 180 T C 1.640 176.383 174.700 0.073 0.000 1.145 180 T CA 1.452 63.567 62.100 0.025 0.000 1.092 180 T CB -0.187 68.744 68.868 0.104 0.000 0.908 180 T HN 1.311 nan 8.240 nan 0.000 0.526 181 G N 0.678 109.528 108.800 0.085 0.000 2.625 181 G HA2 0.085 4.045 3.960 0.000 0.000 0.214 181 G HA3 0.085 4.045 3.960 0.000 0.000 0.214 181 G C 1.291 176.225 174.900 0.057 0.000 1.132 181 G CA 0.175 45.329 45.100 0.090 0.000 0.782 181 G HN 0.537 nan 8.290 nan 0.000 0.538 182 M N -0.061 119.555 119.600 0.026 0.000 2.567 182 M HA 0.096 4.576 4.480 0.000 0.000 0.261 182 M C 2.424 178.713 176.300 -0.020 0.000 1.180 182 M CA 0.313 55.616 55.300 0.005 0.000 1.143 182 M CB 0.583 33.182 32.600 -0.002 0.000 1.319 182 M HN 0.099 nan 8.290 nan 0.000 0.490 183 S N -0.078 115.586 115.700 -0.060 0.000 2.453 183 S HA -0.053 4.417 4.470 0.000 0.000 0.231 183 S C 1.773 176.317 174.600 -0.093 0.000 1.005 183 S CA 1.251 59.379 58.200 -0.119 0.000 0.949 183 S CB -0.322 62.732 63.200 -0.243 0.000 0.774 183 S HN 0.417 nan 8.310 nan 0.000 0.510 184 T N 3.064 117.614 114.554 -0.006 0.000 2.904 184 T HA 0.086 4.436 4.350 0.000 0.000 0.267 184 T C 1.625 176.360 174.700 0.058 0.000 1.059 184 T CA 0.987 63.152 62.100 0.107 0.000 1.137 184 T CB -0.336 68.655 68.868 0.205 0.000 0.879 184 T HN 0.662 nan 8.240 nan 0.000 0.467 185 I N -1.213 119.376 120.570 0.032 0.000 3.883 185 I HA 0.462 4.632 4.170 0.000 0.000 0.326 185 I C 1.450 177.571 176.117 0.005 0.000 1.283 185 I CA -0.104 61.209 61.300 0.021 0.000 1.161 185 I CB -0.727 37.285 38.000 0.020 0.000 1.012 185 I HN 0.220 nan 8.210 nan 0.000 0.421 186 G N 2.766 111.563 108.800 -0.006 0.000 2.321 186 G HA2 -0.326 3.634 3.960 0.000 0.000 0.287 186 G HA3 -0.326 3.634 3.960 0.000 0.000 0.287 186 G C 0.652 175.542 174.900 -0.015 0.000 1.018 186 G CA 0.788 45.879 45.100 -0.015 0.000 0.855 186 G HN 0.542 nan 8.290 nan 0.000 0.507 187 I N 0.187 120.748 120.570 -0.014 0.000 2.676 187 I HA 0.233 4.403 4.170 0.000 0.000 0.259 187 I C 2.675 178.779 176.117 -0.021 0.000 1.194 187 I CA 1.816 63.108 61.300 -0.013 0.000 1.473 187 I CB -0.317 37.678 38.000 -0.008 0.000 1.096 187 I HN 0.414 nan 8.210 nan 0.000 0.443 188 A N 2.154 124.957 122.820 -0.029 0.000 1.903 188 A HA -0.167 4.153 4.320 0.000 0.000 0.219 188 A C 0.125 177.687 177.584 -0.036 0.000 1.191 188 A CA 2.376 54.390 52.037 -0.038 0.000 0.638 188 A CB -2.317 16.654 19.000 -0.048 0.000 0.823 188 A HN 0.453 nan 8.150 nan 0.000 0.451 189 P HA -0.020 nan 4.420 nan 0.000 0.220 189 P C 1.467 178.755 177.300 -0.021 0.000 1.152 189 P CA 1.202 64.285 63.100 -0.027 0.000 0.812 189 P CB -0.119 31.566 31.700 -0.025 0.000 0.792 190 V N 0.302 120.205 119.914 -0.018 0.000 2.548 190 V HA -0.154 3.966 4.120 0.000 0.000 0.249 190 V C 2.722 178.807 176.094 -0.015 0.000 1.055 190 V CA 1.350 63.642 62.300 -0.014 0.000 1.065 190 V CB -1.008 30.808 31.823 -0.011 0.000 0.681 190 V HN 0.020 nan 8.190 nan 0.000 0.462 191 L N -0.308 120.904 121.223 -0.019 0.000 2.179 191 L HA -0.075 4.265 4.340 0.000 0.000 0.208 191 L C 2.510 179.366 176.870 -0.022 0.000 1.096 191 L CA 1.379 56.207 54.840 -0.020 0.000 0.779 191 L CB -0.431 41.614 42.059 -0.024 0.000 0.922 191 L HN 0.366 nan 8.230 nan 0.000 0.443 192 E N 0.723 120.907 120.200 -0.026 0.000 2.110 192 E HA -0.284 4.066 4.350 0.000 0.000 0.193 192 E C 1.942 178.532 176.600 -0.016 0.000 0.988 192 E CA 1.167 57.551 56.400 -0.026 0.000 0.804 192 E CB 0.208 29.889 29.700 -0.031 0.000 0.745 192 E HN 0.316 nan 8.360 nan 0.000 0.458 193 E N 0.195 120.386 120.200 -0.014 0.000 2.358 193 E HA -0.102 4.248 4.350 0.000 0.000 0.195 193 E C 1.032 177.626 176.600 -0.009 0.000 1.010 193 E CA 0.783 57.178 56.400 -0.010 0.000 0.856 193 E CB 0.257 29.951 29.700 -0.009 0.000 0.795 193 E HN 0.294 nan 8.360 nan 0.000 0.504 194 E N -0.844 119.349 120.200 -0.011 0.000 2.481 194 E HA 0.021 4.371 4.350 0.000 0.000 0.198 194 E C 0.717 177.310 176.600 -0.011 0.000 1.027 194 E CA 0.524 56.918 56.400 -0.010 0.000 0.900 194 E CB 1.244 30.937 29.700 -0.011 0.000 0.993 194 E HN 0.239 nan 8.360 nan 0.000 0.482 195 V N -4.419 115.489 119.914 -0.011 0.000 3.382 195 V HA 0.422 4.542 4.120 0.000 0.000 0.296 195 V C 1.108 177.198 176.094 -0.008 0.000 1.529 195 V CA 0.103 62.396 62.300 -0.011 0.000 1.048 195 V CB 0.223 32.037 31.823 -0.015 0.000 0.878 195 V HN 0.132 nan 8.190 nan 0.000 0.442 196 G N 2.235 111.032 108.800 -0.006 0.000 2.269 196 G HA2 -0.284 3.676 3.960 0.000 0.000 0.277 196 G HA3 -0.284 3.676 3.960 0.000 0.000 0.277 196 G C 0.077 174.979 174.900 0.002 0.000 1.008 196 G CA 1.375 46.474 45.100 -0.001 0.000 0.774 196 G HN 1.496 nan 8.290 nan 0.000 0.511 197 I N -4.679 115.889 120.570 -0.004 0.000 2.994 197 I HA 0.693 4.863 4.170 0.000 0.000 0.306 197 I C -2.795 173.310 176.117 -0.020 0.000 1.195 197 I CA -3.443 57.856 61.300 -0.002 0.000 1.001 197 I CB 2.004 40.003 38.000 -0.002 0.000 1.244 197 I HN -0.199 nan 8.210 nan 0.000 0.437 198 P HA 0.070 nan 4.420 nan 0.000 0.261 198 P C -0.785 176.434 177.300 -0.135 0.000 1.183 198 P CA 0.102 63.140 63.100 -0.102 0.000 0.761 198 P CB 0.570 32.174 31.700 -0.160 0.000 0.785 199 V N 6.154 125.987 119.914 -0.134 0.000 2.304 199 V HA 0.188 4.308 4.120 0.000 0.000 0.278 199 V C 0.231 176.236 176.094 -0.148 0.000 1.018 199 V CA -0.655 61.577 62.300 -0.114 0.000 0.814 199 V CB 0.945 32.725 31.823 -0.072 0.000 1.021 199 V HN 0.373 nan 8.190 nan 0.000 0.440 200 I N 3.843 124.306 120.570 -0.178 0.000 2.406 200 I HA 0.160 4.330 4.170 0.000 0.000 0.293 200 I C 0.674 176.729 176.117 -0.104 0.000 1.101 200 I CA 0.122 61.313 61.300 -0.182 0.000 1.334 200 I CB 0.177 38.050 38.000 -0.211 0.000 1.421 200 I HN 0.595 nan 8.210 nan 0.000 0.513 201 D N 10.341 130.690 120.400 -0.085 0.000 2.371 201 D HA 0.084 4.724 4.640 0.000 0.000 0.256 201 D C -1.446 174.822 176.300 -0.053 0.000 1.193 201 D CA -1.421 52.541 54.000 -0.064 0.000 0.881 201 D CB 2.053 42.818 40.800 -0.060 0.000 1.143 201 D HN 0.257 nan 8.370 nan 0.000 0.473 202 P HA -0.167 nan 4.420 nan 0.000 0.215 202 P C 1.690 178.964 177.300 -0.044 0.000 1.157 202 P CA 0.590 63.664 63.100 -0.042 0.000 0.868 202 P CB 0.331 32.010 31.700 -0.035 0.000 0.788 203 V N 0.448 120.307 119.914 -0.093 0.000 2.490 203 V HA -0.197 3.923 4.120 0.000 0.000 0.250 203 V C 2.703 178.792 176.094 -0.007 0.000 1.061 203 V CA 1.388 63.627 62.300 -0.102 0.000 1.064 203 V CB -0.982 30.665 31.823 -0.293 0.000 0.670 203 V HN 0.013 nan 8.190 nan 0.000 0.461 204 I N 0.321 120.901 120.570 0.016 0.000 2.353 204 I HA -0.121 4.049 4.170 0.000 0.000 0.248 204 I C 2.666 178.880 176.117 0.160 0.000 1.119 204 I CA 1.641 63.017 61.300 0.127 0.000 1.417 204 I CB -1.402 36.644 38.000 0.078 0.000 1.078 204 I HN 0.309 nan 8.210 nan 0.000 0.421 205 A N 1.177 124.033 122.820 0.060 0.000 1.933 205 A HA -0.216 4.104 4.320 0.000 0.000 0.218 205 A C 2.566 180.145 177.584 -0.009 0.000 1.175 205 A CA 2.305 54.360 52.037 0.030 0.000 0.628 205 A CB -0.699 18.301 19.000 -0.001 0.000 0.814 205 A HN 0.556 nan 8.150 nan 0.000 0.444 206 S N -0.413 115.281 115.700 -0.010 0.000 2.345 206 S HA 0.021 4.491 4.470 0.000 0.000 0.220 206 S C 2.125 176.672 174.600 -0.089 0.000 1.031 206 S CA 1.353 59.531 58.200 -0.037 0.000 0.996 206 S CB -1.376 61.816 63.200 -0.013 0.000 0.882 206 S HN 0.712 nan 8.310 nan 0.000 0.445 207 G N 1.474 110.243 108.800 -0.051 0.000 2.475 207 G HA2 -0.004 3.956 3.960 0.000 0.000 0.220 207 G HA3 -0.004 3.956 3.960 0.000 0.000 0.220 207 G C 1.609 176.111 174.900 -0.663 0.000 1.125 207 G CA 1.037 46.043 45.100 -0.157 0.000 0.755 207 G HN 0.829 nan 8.290 nan 0.000 0.565 208 A N 0.023 122.452 122.820 -0.651 0.000 1.872 208 A HA 0.175 4.495 4.320 0.000 0.000 0.214 208 A C 2.578 179.938 177.584 -0.375 0.000 1.187 208 A CA 1.624 53.202 52.037 -0.766 0.000 0.614 208 A CB -0.495 18.337 19.000 -0.280 0.000 0.826 208 A HN 0.249 nan 8.150 nan 0.000 0.442 209 V N 0.106 119.892 119.914 -0.213 0.000 2.427 209 V HA -0.217 3.903 4.120 0.000 0.000 0.248 209 V C 3.006 179.033 176.094 -0.111 0.000 1.051 209 V CA 1.776 64.005 62.300 -0.118 0.000 1.048 209 V CB -1.286 30.489 31.823 -0.080 0.000 0.666 209 V HN 0.586 nan 8.190 nan 0.000 0.456 210 A N -0.072 122.646 122.820 -0.169 0.000 1.933 210 A HA -0.186 4.134 4.320 0.000 0.000 0.218 210 A C 2.162 179.603 177.584 -0.238 0.000 1.175 210 A CA 2.016 53.951 52.037 -0.170 0.000 0.628 210 A CB -0.509 18.395 19.000 -0.161 0.000 0.814 210 A HN 0.442 nan 8.150 nan 0.000 0.444 211 L N -0.708 120.327 121.223 -0.314 0.000 2.027 211 L HA -0.156 4.184 4.340 0.000 0.000 0.206 211 L C 2.421 179.134 176.870 -0.262 0.000 1.074 211 L CA 2.609 57.237 54.840 -0.354 0.000 0.745 211 L CB -0.849 40.950 42.059 -0.432 0.000 0.898 211 L HN 0.655 nan 8.230 nan 0.000 0.433 212 H N -0.392 118.526 119.070 -0.253 0.000 2.353 212 H HA -0.118 4.438 4.556 0.000 0.000 0.300 212 H C 1.891 177.126 175.328 -0.155 0.000 1.090 212 H CA 1.492 57.437 56.048 -0.172 0.000 1.327 212 H CB 0.218 29.900 29.762 -0.133 0.000 1.383 212 H HN 0.438 nan 8.280 nan 0.000 0.508 213 A N 1.549 124.301 122.820 -0.113 0.000 1.892 213 A HA -0.149 4.171 4.320 0.000 0.000 0.218 213 A C 2.889 180.347 177.584 -0.209 0.000 1.188 213 A CA 1.623 53.578 52.037 -0.136 0.000 0.631 213 A CB -0.926 18.028 19.000 -0.076 0.000 0.822 213 A HN 0.419 nan 8.150 nan 0.000 0.447 214 L N -1.015 120.046 121.223 -0.270 0.000 1.973 214 L HA -0.162 4.178 4.340 0.000 0.000 0.208 214 L C 2.630 179.342 176.870 -0.262 0.000 1.073 214 L CA 1.446 56.096 54.840 -0.316 0.000 0.746 214 L CB -0.527 41.102 42.059 -0.715 0.000 0.891 214 L HN 0.194 nan 8.230 nan 0.000 0.433 215 K N 0.818 121.018 120.400 -0.333 0.000 2.113 215 K HA -0.195 4.125 4.320 0.000 0.000 0.208 215 K C 1.825 178.322 176.600 -0.171 0.000 1.047 215 K CA 1.373 57.550 56.287 -0.184 0.000 0.928 215 K CB -0.531 31.872 32.500 -0.163 0.000 0.716 215 K HN 0.432 nan 8.250 nan 0.000 0.446 216 R N 0.971 121.290 120.500 -0.301 0.000 2.395 216 R HA -0.032 4.308 4.340 0.000 0.000 0.202 216 R C 0.177 176.379 176.300 -0.162 0.000 1.088 216 R CA 0.495 56.408 56.100 -0.310 0.000 1.090 216 R CB 0.029 29.978 30.300 -0.584 0.000 0.876 216 R HN -0.111 nan 8.270 nan 0.000 0.477 217 R N 0.000 120.438 120.500 -0.103 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.070 56.100 -0.051 0.000 0.921 217 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535