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 2gem_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRILAIDTAT EAcSVALWNN GTINAHFELc XXEHTQRILP MVQEILAASG DATA SEQUENCE ASLNEIDALA FGRGPGSFTG VRIGIGIAQG LALGANLPMI GVSTLATMAQ DATA SEQUENCE GAWRKTGATR VLAAIDARMG EVYWAEYQRD AQGVWQGEET EAVLKPERVG DATA SEQUENCE ERLKQLSGEW ATVGTGWSAW PDLAKECGLT LHDGEVSLPA AEDMLPIASQ DATA SEQUENCE KLAAGETVAV EHAEPVYL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 R N 0.653 121.242 120.500 0.149 0.000 2.686 2 R HA 0.914 5.254 4.340 0.000 0.000 0.283 2 R C -1.501 174.879 176.300 0.132 0.000 0.978 2 R CA -0.797 55.413 56.100 0.185 0.000 0.897 2 R CB 2.406 32.784 30.300 0.129 0.000 1.192 2 R HN 0.782 nan 8.270 nan 0.000 0.457 3 I N 2.995 123.662 120.570 0.162 0.000 2.533 3 I HA 0.282 4.452 4.170 0.000 0.000 0.290 3 I C -1.103 175.083 176.117 0.116 0.000 1.056 3 I CA -1.111 60.237 61.300 0.079 0.000 1.057 3 I CB 2.245 40.225 38.000 -0.033 0.000 1.240 3 I HN 0.300 nan 8.210 nan 0.000 0.423 4 L N 6.517 127.790 121.223 0.084 0.000 2.282 4 L HA 0.821 5.161 4.340 0.000 0.000 0.288 4 L C -0.255 176.662 176.870 0.080 0.000 1.033 4 L CA 0.047 54.941 54.840 0.090 0.000 0.807 4 L CB 1.303 43.408 42.059 0.076 0.000 1.209 4 L HN 0.693 nan 8.230 nan 0.000 0.423 5 A N 6.535 129.408 122.820 0.089 0.000 2.330 5 A HA 0.855 5.175 4.320 0.000 0.000 0.327 5 A C -0.840 176.793 177.584 0.081 0.000 1.155 5 A CA -0.496 51.586 52.037 0.075 0.000 0.803 5 A CB 0.670 19.714 19.000 0.073 0.000 1.208 5 A HN 0.703 nan 8.150 nan 0.000 0.477 6 I N 1.508 122.125 120.570 0.079 0.000 2.571 6 I HA 0.335 4.505 4.170 0.000 0.000 0.289 6 I C -1.527 174.634 176.117 0.072 0.000 1.115 6 I CA -0.369 60.975 61.300 0.074 0.000 1.045 6 I CB 2.497 40.540 38.000 0.071 0.000 1.238 6 I HN 0.795 nan 8.210 nan 0.000 0.424 7 D N 3.305 123.738 120.400 0.056 0.000 2.896 7 D HA 0.530 5.170 4.640 0.000 0.000 0.241 7 D C -0.169 176.155 176.300 0.040 0.000 1.188 7 D CA -0.265 53.765 54.000 0.049 0.000 0.879 7 D CB 1.847 42.678 40.800 0.051 0.000 1.553 7 D HN 0.590 nan 8.370 nan 0.000 0.515 8 T N 0.523 115.099 114.554 0.037 0.000 3.541 8 T HA 0.436 4.786 4.350 0.000 0.000 0.309 8 T C 1.140 175.837 174.700 -0.005 0.000 0.973 8 T CA 0.160 62.294 62.100 0.057 0.000 0.993 8 T CB 0.382 69.268 68.868 0.030 0.000 1.206 8 T HN 0.288 nan 8.240 nan 0.000 0.489 9 A N 1.896 124.725 122.820 0.015 0.000 2.014 9 A HA 0.327 4.647 4.320 0.000 0.000 0.218 9 A C 1.729 179.343 177.584 0.049 0.000 1.163 9 A CA 1.448 53.487 52.037 0.003 0.000 0.652 9 A CB -0.552 18.451 19.000 0.004 0.000 0.808 9 A HN 0.803 nan 8.150 nan 0.000 0.449 10 T N -4.250 110.362 114.554 0.098 0.000 2.644 10 T HA 0.449 4.799 4.350 0.000 0.000 0.253 10 T C 0.620 175.437 174.700 0.194 0.000 0.910 10 T CA 0.186 62.369 62.100 0.139 0.000 1.066 10 T CB 0.434 69.380 68.868 0.130 0.000 1.484 10 T HN 0.034 nan 8.240 nan 0.000 0.560 11 E N 0.664 120.947 120.200 0.138 0.000 2.268 11 E HA 0.291 4.641 4.350 0.000 0.000 0.195 11 E C 0.825 177.408 176.600 -0.029 0.000 0.995 11 E CA 0.820 57.265 56.400 0.075 0.000 0.836 11 E CB -0.320 29.411 29.700 0.051 0.000 0.763 11 E HN 0.740 nan 8.360 nan 0.000 0.491 12 A N 0.517 123.323 122.820 -0.023 0.000 2.304 12 A HA 0.506 4.826 4.320 0.000 0.000 0.301 12 A C -0.080 177.398 177.584 -0.176 0.000 1.132 12 A CA -0.730 51.177 52.037 -0.217 0.000 0.819 12 A CB 0.371 19.249 19.000 -0.204 0.000 1.094 12 A HN 0.371 nan 8.150 nan 0.000 0.492 13 c N 1.092 119.496 118.600 -0.327 0.000 2.482 13 c HA 0.948 5.518 4.570 0.000 0.000 0.317 13 c C -0.095 173.832 174.090 -0.271 0.000 1.197 13 c CA -0.358 55.862 56.329 -0.182 0.000 1.432 13 c CB 0.321 42.761 42.510 -0.117 0.000 2.062 13 c HN 1.313 nan 8.230 nan 0.000 0.471 14 S N 1.209 116.839 115.700 -0.117 0.000 2.588 14 S HA 0.900 5.370 4.470 0.000 0.000 0.269 14 S C -1.417 173.203 174.600 0.033 0.000 1.157 14 S CA -0.645 57.523 58.200 -0.053 0.000 0.824 14 S CB 1.229 64.480 63.200 0.084 0.000 1.126 14 S HN 1.311 nan 8.310 nan 0.000 0.464 15 V N 0.004 119.966 119.914 0.080 0.000 2.971 15 V HA 0.974 5.094 4.120 0.000 0.000 0.309 15 V C -0.505 175.671 176.094 0.138 0.000 1.130 15 V CA -0.238 62.123 62.300 0.101 0.000 0.964 15 V CB 1.688 33.566 31.823 0.092 0.000 1.029 15 V HN 1.611 nan 8.190 nan 0.000 0.427 16 A N 3.156 126.053 122.820 0.129 0.000 2.517 16 A HA 0.871 5.191 4.320 0.000 0.000 0.297 16 A C -1.926 175.744 177.584 0.143 0.000 1.050 16 A CA -0.462 51.660 52.037 0.142 0.000 0.694 16 A CB 1.756 20.849 19.000 0.156 0.000 1.277 16 A HN 1.014 nan 8.150 nan 0.000 0.400 17 L N 2.743 124.050 121.223 0.140 0.000 2.313 17 L HA 0.708 5.048 4.340 0.000 0.000 0.283 17 L C -0.948 176.040 176.870 0.197 0.000 1.013 17 L CA -0.442 54.488 54.840 0.151 0.000 0.816 17 L CB 1.233 43.354 42.059 0.104 0.000 1.236 17 L HN 0.775 nan 8.230 nan 0.000 0.419 18 W N 6.565 127.884 121.300 0.031 0.000 2.349 18 W HA 0.381 5.041 4.660 0.000 0.000 0.309 18 W C -1.006 175.527 176.519 0.022 0.000 1.083 18 W CA -0.477 56.885 57.345 0.027 0.000 1.224 18 W CB 1.345 30.820 29.460 0.025 0.000 1.256 18 W HN 0.644 nan 8.180 nan 0.000 0.461 19 N N 6.560 125.191 118.700 -0.115 0.000 2.682 19 N HA 0.068 4.808 4.740 0.000 0.000 0.252 19 N C -0.543 174.833 175.510 -0.224 0.000 1.081 19 N CA 0.003 53.022 53.050 -0.051 0.000 0.844 19 N CB 0.012 38.475 38.487 -0.039 0.000 1.167 19 N HN 0.476 nan 8.380 nan 0.000 0.523 20 N N 2.429 121.068 118.700 -0.101 0.000 2.699 20 N HA -0.220 4.520 4.740 0.000 0.000 0.256 20 N C 1.048 176.329 175.510 -0.382 0.000 0.993 20 N CA 1.588 54.593 53.050 -0.076 0.000 0.759 20 N CB -1.239 37.240 38.487 -0.012 0.000 0.906 20 N HN 0.948 nan 8.380 nan 0.000 0.541 21 G N -2.085 106.062 108.800 -1.087 0.000 2.454 21 G HA2 -0.340 3.620 3.960 0.000 0.000 0.225 21 G HA3 -0.340 3.620 3.960 0.000 0.000 0.225 21 G C 0.279 174.680 174.900 -0.831 0.000 1.138 21 G CA 0.415 44.865 45.100 -1.083 0.000 0.667 21 G HN 0.541 nan 8.290 nan 0.000 0.512 22 T N 3.510 117.752 114.554 -0.520 0.000 2.829 22 T HA 0.470 4.820 4.350 0.000 0.000 0.293 22 T C 0.264 174.784 174.700 -0.300 0.000 0.970 22 T CA 0.472 62.386 62.100 -0.310 0.000 1.168 22 T CB 0.893 69.649 68.868 -0.187 0.000 0.911 22 T HN 0.326 nan 8.240 nan 0.000 0.535 23 I N 3.648 124.104 120.570 -0.190 0.000 2.530 23 I HA 0.405 4.575 4.170 0.000 0.000 0.297 23 I C 0.152 176.257 176.117 -0.020 0.000 1.011 23 I CA -0.988 60.263 61.300 -0.082 0.000 1.107 23 I CB 1.831 39.813 38.000 -0.030 0.000 1.285 23 I HN 0.521 nan 8.210 nan 0.000 0.436 24 N N 3.995 122.710 118.700 0.025 0.000 2.531 24 N HA 0.701 5.441 4.740 0.000 0.000 0.268 24 N C -1.187 174.369 175.510 0.077 0.000 1.023 24 N CA -0.200 52.872 53.050 0.036 0.000 0.896 24 N CB 1.638 40.143 38.487 0.030 0.000 1.233 24 N HN 0.784 nan 8.380 nan 0.000 0.512 25 A N 2.257 125.129 122.820 0.088 0.000 2.454 25 A HA 0.552 4.872 4.320 0.000 0.000 0.302 25 A C -1.514 176.190 177.584 0.200 0.000 1.079 25 A CA -0.553 51.569 52.037 0.142 0.000 0.731 25 A CB 1.069 20.155 19.000 0.143 0.000 1.299 25 A HN 0.787 nan 8.150 nan 0.000 0.413 26 H N 0.576 119.713 119.070 0.113 0.000 2.689 26 H HA 0.628 5.184 4.556 0.000 0.000 0.346 26 H C -2.163 173.274 175.328 0.182 0.000 1.037 26 H CA -0.596 55.523 56.048 0.119 0.000 1.234 26 H CB 1.328 31.133 29.762 0.072 0.000 1.572 26 H HN 0.644 nan 8.280 nan 0.000 0.524 27 F N 4.877 124.928 119.950 0.169 0.000 2.569 27 F HA 0.359 4.886 4.527 0.000 0.000 0.312 27 F C -1.572 174.212 175.800 -0.026 0.000 1.109 27 F CA -0.347 57.661 58.000 0.014 0.000 0.919 27 F CB 1.632 40.665 39.000 0.055 0.000 1.211 27 F HN 0.737 nan 8.300 nan 0.000 0.446 28 E N 5.249 125.006 120.200 -0.739 0.000 2.396 28 E HA 0.397 4.747 4.350 0.000 0.000 0.280 28 E C -2.018 174.221 176.600 -0.603 0.000 1.065 28 E CA -1.074 55.058 56.400 -0.448 0.000 0.831 28 E CB 1.623 31.183 29.700 -0.233 0.000 1.272 28 E HN 0.668 nan 8.360 nan 0.000 0.443 29 L N 0.991 122.028 121.223 -0.311 0.000 2.397 29 L HA 0.394 4.734 4.340 0.000 0.000 0.271 29 L C 0.084 176.810 176.870 -0.241 0.000 1.148 29 L CA -0.689 54.005 54.840 -0.245 0.000 0.825 29 L CB 0.764 42.765 42.059 -0.096 0.000 1.117 29 L HN 0.609 nan 8.230 nan 0.000 0.456 34 H N 0.510 119.568 119.070 -0.019 0.000 2.501 34 H HA 0.088 4.644 4.556 0.000 0.000 0.317 34 H C 1.643 176.953 175.328 -0.031 0.000 1.057 34 H CA 1.640 57.668 56.048 -0.032 0.000 1.371 34 H CB -0.746 28.998 29.762 -0.030 0.000 1.501 34 H HN 0.498 nan 8.280 nan 0.000 0.620 35 T N 0.362 115.002 114.554 0.142 0.000 2.563 35 T HA -0.480 3.870 4.350 0.000 0.000 0.218 35 T C 1.949 176.667 174.700 0.030 0.000 1.379 35 T CA 2.926 65.060 62.100 0.057 0.000 1.045 35 T CB -0.859 68.030 68.868 0.036 0.000 0.788 35 T HN 0.547 nan 8.240 nan 0.000 0.483 36 Q N -0.307 119.507 119.800 0.024 0.000 2.242 36 Q HA -0.166 4.174 4.340 0.000 0.000 0.211 36 Q C 2.688 178.688 176.000 0.001 0.000 0.992 36 Q CA 1.733 57.541 55.803 0.010 0.000 0.889 36 Q CB -0.164 28.577 28.738 0.005 0.000 0.913 36 Q HN 0.508 nan 8.270 nan 0.000 0.422 37 R N -0.294 120.200 120.500 -0.011 0.000 2.173 37 R HA 0.007 4.347 4.340 0.000 0.000 0.208 37 R C 2.079 178.368 176.300 -0.019 0.000 1.035 37 R CA 0.379 56.462 56.100 -0.028 0.000 1.004 37 R CB -0.141 30.113 30.300 -0.077 0.000 0.917 37 R HN 0.223 nan 8.270 nan 0.000 0.462 38 I N 1.274 121.840 120.570 -0.007 0.000 2.052 38 I HA -0.330 3.840 4.170 0.000 0.000 0.235 38 I C 2.420 178.547 176.117 0.017 0.000 1.046 38 I CA 1.434 62.736 61.300 0.004 0.000 1.308 38 I CB -0.817 37.191 38.000 0.013 0.000 1.031 38 I HN 0.048 nan 8.210 nan 0.000 0.395 39 L N 0.634 121.867 121.223 0.017 0.000 1.997 39 L HA -0.203 4.137 4.340 0.000 0.000 0.216 39 L C 0.022 176.910 176.870 0.031 0.000 1.074 39 L CA 2.715 57.568 54.840 0.022 0.000 0.763 39 L CB -2.957 39.112 42.059 0.016 0.000 0.890 39 L HN 0.249 nan 8.230 nan 0.000 0.434 40 P HA -0.199 nan 4.420 nan 0.000 0.215 40 P C 2.029 179.373 177.300 0.074 0.000 1.153 40 P CA 1.594 64.722 63.100 0.046 0.000 0.853 40 P CB -0.059 31.668 31.700 0.044 0.000 0.788 41 M N -0.681 118.970 119.600 0.085 0.000 2.067 41 M HA -0.123 4.357 4.480 0.000 0.000 0.260 41 M C 2.329 178.694 176.300 0.108 0.000 1.069 41 M CA 1.713 57.100 55.300 0.145 0.000 1.117 41 M CB -1.147 31.506 32.600 0.089 0.000 1.334 41 M HN -0.232 nan 8.290 nan 0.000 0.407 42 V N 0.627 120.584 119.914 0.071 0.000 2.252 42 V HA -0.337 3.783 4.120 0.000 0.000 0.249 42 V C 2.301 178.428 176.094 0.055 0.000 1.056 42 V CA 2.055 64.392 62.300 0.061 0.000 1.022 42 V CB -1.002 30.848 31.823 0.045 0.000 0.641 42 V HN 0.544 nan 8.190 nan 0.000 0.445 43 Q N -0.663 119.165 119.800 0.047 0.000 2.135 43 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 43 Q C 2.302 178.326 176.000 0.039 0.000 0.981 43 Q CA 1.768 57.594 55.803 0.038 0.000 0.856 43 Q CB -0.209 28.548 28.738 0.031 0.000 0.902 43 Q HN 0.716 nan 8.270 nan 0.000 0.425 44 E N 0.364 120.594 120.200 0.050 0.000 2.031 44 E HA -0.204 4.146 4.350 0.000 0.000 0.193 44 E C 1.935 178.556 176.600 0.035 0.000 0.994 44 E CA 1.055 57.479 56.400 0.041 0.000 0.800 44 E CB -0.076 29.656 29.700 0.054 0.000 0.752 44 E HN 0.227 nan 8.360 nan 0.000 0.447 45 I N 1.080 121.683 120.570 0.055 0.000 2.208 45 I HA -0.282 3.888 4.170 0.000 0.000 0.245 45 I C 2.259 178.400 176.117 0.041 0.000 1.097 45 I CA 1.238 62.569 61.300 0.052 0.000 1.363 45 I CB -0.342 37.704 38.000 0.076 0.000 1.051 45 I HN 0.102 nan 8.210 nan 0.000 0.413 46 L N -0.214 121.034 121.223 0.041 0.000 2.046 46 L HA -0.215 4.125 4.340 0.000 0.000 0.208 46 L C 2.630 179.516 176.870 0.025 0.000 1.077 46 L CA 1.459 56.320 54.840 0.035 0.000 0.747 46 L CB -0.878 41.202 42.059 0.034 0.000 0.896 46 L HN 0.262 nan 8.230 nan 0.000 0.432 47 A N -0.170 122.663 122.820 0.022 0.000 1.929 47 A HA -0.016 4.304 4.320 0.000 0.000 0.216 47 A C 2.536 180.125 177.584 0.010 0.000 1.176 47 A CA 1.326 53.371 52.037 0.014 0.000 0.628 47 A CB -0.532 18.476 19.000 0.013 0.000 0.816 47 A HN 0.366 nan 8.150 nan 0.000 0.444 48 A N 0.613 123.438 122.820 0.009 0.000 1.851 48 A HA -0.135 4.185 4.320 0.000 0.000 0.216 48 A C 2.483 180.070 177.584 0.004 0.000 1.195 48 A CA 2.508 54.547 52.037 0.002 0.000 0.622 48 A CB -1.152 17.848 19.000 -0.001 0.000 0.831 48 A HN 1.073 nan 8.150 nan 0.000 0.444 49 S N -1.111 114.595 115.700 0.010 0.000 2.555 49 S HA 0.308 4.778 4.470 0.000 0.000 0.230 49 S C 1.338 175.944 174.600 0.010 0.000 0.978 49 S CA 1.047 59.252 58.200 0.009 0.000 0.934 49 S CB -0.855 62.356 63.200 0.018 0.000 0.766 49 S HN 2.090 nan 8.310 nan 0.000 0.533 50 G N 0.761 109.568 108.800 0.011 0.000 2.314 50 G HA2 0.036 3.996 3.960 0.000 0.000 0.292 50 G HA3 0.036 3.996 3.960 0.000 0.000 0.292 50 G C 0.045 174.954 174.900 0.015 0.000 1.059 50 G CA 0.095 45.202 45.100 0.011 0.000 0.982 50 G HN 1.312 nan 8.290 nan 0.000 0.505 51 A N -0.821 122.011 122.820 0.021 0.000 2.356 51 A HA 0.936 5.256 4.320 0.000 0.000 0.323 51 A C 0.261 177.860 177.584 0.025 0.000 1.119 51 A CA 0.410 52.462 52.037 0.025 0.000 0.790 51 A CB 1.872 20.892 19.000 0.033 0.000 1.273 51 A HN 1.628 nan 8.150 nan 0.000 0.452 52 S N 0.831 116.546 115.700 0.025 0.000 2.509 52 S HA 0.405 4.875 4.470 0.000 0.000 0.297 52 S C 0.996 175.612 174.600 0.026 0.000 1.118 52 S CA -0.718 57.495 58.200 0.023 0.000 1.074 52 S CB 0.727 63.938 63.200 0.019 0.000 1.038 52 S HN 0.698 nan 8.310 nan 0.000 0.498 53 L N 3.981 125.219 121.223 0.025 0.000 2.043 53 L HA -0.113 4.227 4.340 0.000 0.000 0.212 53 L C 1.909 178.793 176.870 0.024 0.000 1.075 53 L CA 1.832 56.687 54.840 0.026 0.000 0.752 53 L CB -1.367 40.705 42.059 0.022 0.000 0.891 53 L HN 0.749 nan 8.230 nan 0.000 0.432 54 N N 0.115 118.826 118.700 0.020 0.000 2.205 54 N HA -0.216 4.524 4.740 0.000 0.000 0.186 54 N C 1.573 177.095 175.510 0.021 0.000 1.015 54 N CA 1.342 54.403 53.050 0.017 0.000 0.862 54 N CB -0.019 38.477 38.487 0.014 0.000 0.986 54 N HN 0.564 nan 8.380 nan 0.000 0.429 55 E N 0.514 120.728 120.200 0.024 0.000 2.112 55 E HA 0.062 4.412 4.350 0.000 0.000 0.190 55 E C 0.725 177.345 176.600 0.034 0.000 0.979 55 E CA -0.051 56.365 56.400 0.027 0.000 0.814 55 E CB 0.248 29.965 29.700 0.028 0.000 0.762 55 E HN 0.287 nan 8.360 nan 0.000 0.460 56 I N 2.480 123.073 120.570 0.038 0.000 3.058 56 I HA -0.190 3.980 4.170 0.000 0.000 0.299 56 I C 1.130 177.271 176.117 0.040 0.000 1.238 56 I CA 0.606 61.934 61.300 0.047 0.000 1.423 56 I CB 0.350 38.380 38.000 0.050 0.000 1.330 56 I HN 0.104 nan 8.210 nan 0.000 0.589 57 D N 3.638 124.065 120.400 0.044 0.000 2.301 57 D HA 0.236 4.876 4.640 0.000 0.000 0.206 57 D C 0.159 176.473 176.300 0.023 0.000 0.979 57 D CA 0.582 54.601 54.000 0.031 0.000 0.874 57 D CB 0.742 41.561 40.800 0.031 0.000 0.968 57 D HN 0.597 nan 8.370 nan 0.000 0.510 58 A N 0.587 123.423 122.820 0.026 0.000 2.594 58 A HA 0.505 4.825 4.320 0.000 0.000 0.296 58 A C -1.775 175.831 177.584 0.037 0.000 1.061 58 A CA -0.576 51.475 52.037 0.023 0.000 0.689 58 A CB 1.185 20.183 19.000 -0.002 0.000 1.280 58 A HN 0.100 nan 8.150 nan 0.000 0.406 59 L N 2.212 123.470 121.223 0.058 0.000 2.280 59 L HA 0.708 5.048 4.340 0.000 0.000 0.287 59 L C 0.364 177.306 176.870 0.120 0.000 1.023 59 L CA -0.495 54.394 54.840 0.082 0.000 0.819 59 L CB 1.206 43.315 42.059 0.083 0.000 1.212 59 L HN 0.973 nan 8.230 nan 0.000 0.420 60 A N 5.398 128.265 122.820 0.079 0.000 2.289 60 A HA 0.605 4.925 4.320 0.000 0.000 0.298 60 A C -0.825 176.818 177.584 0.098 0.000 1.208 60 A CA -0.396 51.657 52.037 0.026 0.000 0.845 60 A CB 0.280 19.252 19.000 -0.048 0.000 1.125 60 A HN 0.634 nan 8.150 nan 0.000 0.517 61 F N 0.877 120.807 119.950 -0.033 0.000 2.532 61 F HA 0.730 5.257 4.527 0.000 0.000 0.321 61 F C 0.446 176.216 175.800 -0.050 0.000 1.089 61 F CA -1.149 56.829 58.000 -0.038 0.000 0.926 61 F CB 1.268 40.242 39.000 -0.044 0.000 1.168 61 F HN 0.606 nan 8.300 nan 0.000 0.459 62 G N 2.998 111.838 108.800 0.066 0.000 2.367 62 G HA2 0.257 4.217 3.960 0.000 0.000 0.280 62 G HA3 0.257 4.217 3.960 0.000 0.000 0.280 62 G C 0.588 175.516 174.900 0.046 0.000 1.175 62 G CA -0.755 44.331 45.100 -0.023 0.000 1.001 62 G HN 1.002 nan 8.290 nan 0.000 0.437 63 R N 2.593 123.040 120.500 -0.088 0.000 2.313 63 R HA 0.390 4.730 4.340 0.000 0.000 0.199 63 R C 1.041 177.296 176.300 -0.075 0.000 0.958 63 R CA 0.276 56.378 56.100 0.004 0.000 1.047 63 R CB -0.154 30.079 30.300 -0.111 0.000 0.955 63 R HN 0.995 nan 8.270 nan 0.000 0.481 64 G N 1.327 110.072 108.800 -0.092 0.000 2.627 64 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 64 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 64 G C -2.757 172.041 174.900 -0.170 0.000 1.331 64 G CA -0.506 44.512 45.100 -0.137 0.000 0.891 64 G HN 0.180 nan 8.290 nan 0.000 0.539 65 P HA 0.542 nan 4.420 nan 0.000 0.274 65 P C 0.663 177.767 177.300 -0.327 0.000 1.246 65 P CA 1.161 63.962 63.100 -0.497 0.000 0.795 65 P CB 1.519 32.558 31.700 -1.101 0.000 1.006 66 G N -0.211 108.472 108.800 -0.195 0.000 2.441 66 G HA2 0.146 4.106 3.960 0.000 0.000 0.225 66 G HA3 0.146 4.106 3.960 0.000 0.000 0.225 66 G C -0.966 174.051 174.900 0.195 0.000 1.200 66 G CA -0.293 44.872 45.100 0.108 0.000 0.947 66 G HN 0.525 nan 8.290 nan 0.000 0.484 67 S N -0.071 115.715 115.700 0.144 0.000 2.515 67 S HA 0.204 4.674 4.470 0.000 0.000 0.285 67 S C 1.265 175.943 174.600 0.129 0.000 1.265 67 S CA 0.230 58.518 58.200 0.146 0.000 1.079 67 S CB -0.255 62.989 63.200 0.072 0.000 0.877 67 S HN 0.815 nan 8.310 nan 0.000 0.493 68 F N 4.792 124.779 119.950 0.062 0.000 2.120 68 F HA -0.145 4.382 4.527 0.000 0.000 0.300 68 F C 2.304 178.109 175.800 0.008 0.000 1.095 68 F CA 2.390 60.419 58.000 0.048 0.000 1.249 68 F CB -0.581 38.460 39.000 0.069 0.000 0.995 68 F HN 0.637 nan 8.300 nan 0.000 0.480 69 T N -0.501 114.161 114.554 0.180 0.000 2.851 69 T HA 0.015 4.365 4.350 0.000 0.000 0.262 69 T C 2.095 176.723 174.700 -0.119 0.000 1.043 69 T CA 1.079 63.206 62.100 0.045 0.000 1.140 69 T CB -0.887 68.040 68.868 0.098 0.000 0.872 69 T HN 0.439 nan 8.240 nan 0.000 0.446 70 G N 0.939 109.634 108.800 -0.175 0.000 2.446 70 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 70 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 70 G C 1.730 176.478 174.900 -0.253 0.000 1.168 70 G CA 1.034 45.899 45.100 -0.392 0.000 0.771 70 G HN 0.425 nan 8.290 nan 0.000 0.551 71 V N 0.658 120.473 119.914 -0.166 0.000 2.307 71 V HA -0.108 4.012 4.120 0.000 0.000 0.245 71 V C 2.899 178.901 176.094 -0.153 0.000 1.045 71 V CA 2.333 64.553 62.300 -0.133 0.000 1.024 71 V CB -0.393 31.354 31.823 -0.128 0.000 0.651 71 V HN 0.406 nan 8.190 nan 0.000 0.449 72 R N -0.448 119.926 120.500 -0.211 0.000 2.120 72 R HA -0.099 4.241 4.340 0.000 0.000 0.234 72 R C 2.125 178.337 176.300 -0.147 0.000 1.123 72 R CA 1.715 57.692 56.100 -0.204 0.000 0.975 72 R CB -0.325 29.817 30.300 -0.263 0.000 0.866 72 R HN 0.442 nan 8.270 nan 0.000 0.446 73 I N -0.265 120.224 120.570 -0.136 0.000 2.233 73 I HA -0.098 4.072 4.170 0.000 0.000 0.243 73 I C 2.474 178.541 176.117 -0.084 0.000 1.093 73 I CA 1.520 62.760 61.300 -0.101 0.000 1.380 73 I CB -1.631 36.307 38.000 -0.103 0.000 1.067 73 I HN 0.244 nan 8.210 nan 0.000 0.413 74 G N 1.218 109.967 108.800 -0.085 0.000 2.440 74 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 74 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 74 G C 1.826 176.692 174.900 -0.058 0.000 1.154 74 G CA 0.507 45.580 45.100 -0.044 0.000 0.767 74 G HN 0.338 nan 8.290 nan 0.000 0.552 75 I N 1.194 121.701 120.570 -0.104 0.000 2.315 75 I HA -0.066 4.104 4.170 0.000 0.000 0.248 75 I C 3.063 179.054 176.117 -0.210 0.000 1.117 75 I CA 0.855 62.023 61.300 -0.219 0.000 1.404 75 I CB -0.429 37.392 38.000 -0.298 0.000 1.071 75 I HN 0.252 nan 8.210 nan 0.000 0.419 76 G N 1.368 110.079 108.800 -0.147 0.000 2.418 76 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 76 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 76 G C 1.684 176.529 174.900 -0.092 0.000 1.158 76 G CA 0.631 45.661 45.100 -0.117 0.000 0.771 76 G HN 0.318 nan 8.290 nan 0.000 0.545 77 I N 1.228 121.755 120.570 -0.070 0.000 2.315 77 I HA -0.114 4.056 4.170 0.000 0.000 0.248 77 I C 3.240 179.330 176.117 -0.045 0.000 1.117 77 I CA 0.832 62.106 61.300 -0.044 0.000 1.404 77 I CB -0.171 37.815 38.000 -0.024 0.000 1.071 77 I HN 0.250 nan 8.210 nan 0.000 0.419 78 A N 0.272 123.055 122.820 -0.061 0.000 1.898 78 A HA -0.221 4.099 4.320 0.000 0.000 0.216 78 A C 2.257 179.791 177.584 -0.084 0.000 1.181 78 A CA 1.324 53.331 52.037 -0.050 0.000 0.620 78 A CB -0.535 18.439 19.000 -0.042 0.000 0.819 78 A HN 0.428 nan 8.150 nan 0.000 0.442 79 Q N -0.715 118.999 119.800 -0.144 0.000 2.124 79 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 79 Q C 2.159 178.109 176.000 -0.083 0.000 0.977 79 Q CA 1.148 56.867 55.803 -0.140 0.000 0.850 79 Q CB -0.367 28.269 28.738 -0.170 0.000 0.901 79 Q HN 0.697 nan 8.270 nan 0.000 0.429 80 G N 0.740 109.500 108.800 -0.067 0.000 2.404 80 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 80 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 80 G C 1.387 176.270 174.900 -0.028 0.000 1.174 80 G CA 0.356 45.430 45.100 -0.044 0.000 0.780 80 G HN 0.162 nan 8.290 nan 0.000 0.537 81 L N 0.692 121.902 121.223 -0.022 0.000 2.046 81 L HA -0.058 4.282 4.340 0.000 0.000 0.208 81 L C 3.376 180.244 176.870 -0.004 0.000 1.077 81 L CA 1.134 55.970 54.840 -0.006 0.000 0.747 81 L CB -0.315 41.747 42.059 0.005 0.000 0.896 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 A N -0.447 122.367 122.820 -0.010 0.000 1.897 82 A HA -0.161 4.159 4.320 0.000 0.000 0.215 82 A C 2.168 179.744 177.584 -0.012 0.000 1.181 82 A CA 1.197 53.231 52.037 -0.005 0.000 0.620 82 A CB -0.574 18.423 19.000 -0.005 0.000 0.821 82 A HN 0.284 nan 8.150 nan 0.000 0.443 83 L N 0.189 121.396 121.223 -0.026 0.000 2.017 83 L HA -0.015 4.325 4.340 0.000 0.000 0.208 83 L C 2.374 179.233 176.870 -0.018 0.000 1.073 83 L CA 2.238 57.061 54.840 -0.028 0.000 0.745 83 L CB -0.955 41.080 42.059 -0.040 0.000 0.894 83 L HN 0.309 nan 8.230 nan 0.000 0.432 84 G N -1.687 107.104 108.800 -0.015 0.000 2.509 84 G HA2 -0.035 3.925 3.960 0.000 0.000 0.218 84 G HA3 -0.035 3.925 3.960 0.000 0.000 0.218 84 G C 1.157 176.056 174.900 -0.003 0.000 1.124 84 G CA 0.568 45.663 45.100 -0.009 0.000 0.776 84 G HN 0.585 nan 8.290 nan 0.000 0.547 85 A N -0.082 122.738 122.820 -0.001 0.000 2.508 85 A HA 0.411 4.731 4.320 0.000 0.000 0.257 85 A C 0.718 178.306 177.584 0.006 0.000 1.226 85 A CA 0.023 52.063 52.037 0.005 0.000 0.947 85 A CB -0.055 18.951 19.000 0.010 0.000 1.079 85 A HN 0.207 nan 8.150 nan 0.000 0.531 86 N N -0.343 118.358 118.700 0.001 0.000 2.667 86 N HA -0.142 4.598 4.740 0.000 0.000 0.263 86 N C -0.880 174.635 175.510 0.008 0.000 1.038 86 N CA 0.926 53.978 53.050 0.002 0.000 0.749 86 N CB -1.435 37.054 38.487 0.003 0.000 0.892 86 N HN 0.568 nan 8.380 nan 0.000 0.546 87 L N -0.211 121.018 121.223 0.010 0.000 2.342 87 L HA 0.695 5.035 4.340 0.000 0.000 0.271 87 L C -2.001 174.883 176.870 0.024 0.000 1.008 87 L CA -2.022 52.829 54.840 0.019 0.000 0.818 87 L CB 1.856 43.930 42.059 0.024 0.000 1.296 87 L HN -0.069 nan 8.230 nan 0.000 0.427 88 P HA 0.352 nan 4.420 nan 0.000 0.278 88 P C -1.004 176.333 177.300 0.062 0.000 1.238 88 P CA -0.265 62.858 63.100 0.039 0.000 0.794 88 P CB 0.777 32.494 31.700 0.029 0.000 0.955 89 M N 2.343 122.002 119.600 0.098 0.000 2.508 89 M HA 0.496 4.976 4.480 0.000 0.000 0.327 89 M C -0.303 176.114 176.300 0.196 0.000 1.160 89 M CA -0.488 54.925 55.300 0.189 0.000 0.980 89 M CB 1.570 34.308 32.600 0.231 0.000 1.693 89 M HN 0.145 nan 8.290 nan 0.000 0.452 90 I N 1.302 121.955 120.570 0.139 0.000 2.439 90 I HA 0.396 4.566 4.170 0.000 0.000 0.285 90 I C 0.293 176.089 176.117 -0.536 0.000 1.021 90 I CA -0.649 60.595 61.300 -0.094 0.000 1.091 90 I CB 1.947 39.879 38.000 -0.113 0.000 1.242 90 I HN 0.783 nan 8.210 nan 0.000 0.439 91 G N 5.949 114.330 108.800 -0.697 0.000 2.355 91 G HA2 0.502 4.462 3.960 0.000 0.000 0.276 91 G HA3 0.502 4.462 3.960 0.000 0.000 0.276 91 G C -0.541 173.982 174.900 -0.629 0.000 1.198 91 G CA -0.164 44.196 45.100 -1.233 0.000 0.876 91 G HN 0.340 nan 8.290 nan 0.000 0.478 92 V N 2.029 121.590 119.914 -0.588 0.000 2.495 92 V HA 0.407 4.527 4.120 0.000 0.000 0.298 92 V C 0.670 176.613 176.094 -0.253 0.000 1.031 92 V CA -0.907 61.196 62.300 -0.328 0.000 0.871 92 V CB 1.592 33.262 31.823 -0.255 0.000 0.988 92 V HN 0.853 nan 8.190 nan 0.000 0.432 93 S N 3.168 118.748 115.700 -0.200 0.000 2.549 93 S HA 0.040 4.510 4.470 0.000 0.000 0.286 93 S C 1.423 175.936 174.600 -0.144 0.000 1.314 93 S CA 0.299 58.408 58.200 -0.151 0.000 1.062 93 S CB 0.952 64.091 63.200 -0.103 0.000 0.865 93 S HN 0.857 nan 8.310 nan 0.000 0.498 94 T N 6.165 120.658 114.554 -0.101 0.000 2.788 94 T HA -0.075 4.275 4.350 0.000 0.000 0.268 94 T C 1.735 176.398 174.700 -0.062 0.000 1.044 94 T CA 0.960 63.020 62.100 -0.066 0.000 1.139 94 T CB -0.155 68.691 68.868 -0.037 0.000 0.867 94 T HN 0.508 nan 8.240 nan 0.000 0.454 95 L N 1.272 122.472 121.223 -0.038 0.000 2.005 95 L HA 0.048 4.388 4.340 0.000 0.000 0.207 95 L C 3.029 179.788 176.870 -0.184 0.000 1.072 95 L CA 1.884 56.725 54.840 0.002 0.000 0.744 95 L CB -1.936 40.225 42.059 0.170 0.000 0.895 95 L HN 0.251 nan 8.230 nan 0.000 0.433 96 A N -0.480 122.095 122.820 -0.409 0.000 1.908 96 A HA -0.219 4.101 4.320 0.000 0.000 0.218 96 A C 2.403 179.604 177.584 -0.639 0.000 1.181 96 A CA 2.359 53.842 52.037 -0.924 0.000 0.627 96 A CB -0.977 17.515 19.000 -0.847 0.000 0.818 96 A HN 0.446 nan 8.150 nan 0.000 0.445 97 T N 0.258 114.602 114.554 -0.350 0.000 2.665 97 T HA -0.221 4.129 4.350 0.000 0.000 0.268 97 T C 1.912 176.496 174.700 -0.194 0.000 1.035 97 T CA 1.986 63.955 62.100 -0.219 0.000 1.151 97 T CB -0.355 68.447 68.868 -0.111 0.000 0.862 97 T HN 0.479 nan 8.240 nan 0.000 0.438 98 M N 0.647 120.148 119.600 -0.165 0.000 2.229 98 M HA 0.016 4.496 4.480 0.000 0.000 0.264 98 M C 2.808 178.997 176.300 -0.184 0.000 1.063 98 M CA 1.171 56.410 55.300 -0.101 0.000 1.114 98 M CB -0.439 32.149 32.600 -0.021 0.000 1.387 98 M HN 0.310 nan 8.290 nan 0.000 0.420 99 A N 0.148 122.720 122.820 -0.413 0.000 1.902 99 A HA -0.248 4.072 4.320 0.000 0.000 0.217 99 A C 2.011 179.209 177.584 -0.642 0.000 1.181 99 A CA 2.011 53.624 52.037 -0.706 0.000 0.623 99 A CB -0.742 17.451 19.000 -1.344 0.000 0.818 99 A HN 0.463 nan 8.150 nan 0.000 0.443 100 Q N 0.109 119.577 119.800 -0.553 0.000 2.124 100 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 100 Q C 1.861 177.996 176.000 0.225 0.000 0.977 100 Q CA 2.190 58.042 55.803 0.083 0.000 0.850 100 Q CB -1.052 27.732 28.738 0.077 0.000 0.901 100 Q HN 0.485 nan 8.270 nan 0.000 0.429 101 G N -0.210 108.629 108.800 0.064 0.000 2.408 101 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 101 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 101 G C 1.471 176.442 174.900 0.118 0.000 1.150 101 G CA 0.829 45.981 45.100 0.086 0.000 0.776 101 G HN 0.532 nan 8.290 nan 0.000 0.542 102 A N 0.410 123.299 122.820 0.116 0.000 1.969 102 A HA -0.037 4.283 4.320 0.000 0.000 0.218 102 A C 2.125 179.853 177.584 0.240 0.000 1.169 102 A CA 1.465 53.586 52.037 0.140 0.000 0.635 102 A CB -0.698 18.377 19.000 0.124 0.000 0.810 102 A HN 0.645 nan 8.150 nan 0.000 0.445 103 W N 1.239 122.649 121.300 0.183 0.000 2.381 103 W HA -0.186 4.474 4.660 0.000 0.000 0.301 103 W C 2.165 178.753 176.519 0.115 0.000 1.205 103 W CA 1.753 59.227 57.345 0.215 0.000 1.285 103 W CB -0.364 29.330 29.460 0.390 0.000 1.133 103 W HN 0.415 nan 8.180 nan 0.000 0.521 104 R N 1.069 121.689 120.500 0.200 0.000 2.075 104 R HA -0.153 4.187 4.340 0.000 0.000 0.232 104 R C 2.294 178.557 176.300 -0.063 0.000 1.126 104 R CA 2.122 58.237 56.100 0.026 0.000 0.963 104 R CB -0.343 30.042 30.300 0.142 0.000 0.858 104 R HN 0.071 nan 8.270 nan 0.000 0.435 105 K N -1.001 119.389 120.400 -0.017 0.000 2.262 105 K HA 0.019 4.339 4.320 0.000 0.000 0.200 105 K C 1.490 178.052 176.600 -0.063 0.000 1.049 105 K CA 1.476 57.739 56.287 -0.041 0.000 0.979 105 K CB 0.580 33.068 32.500 -0.019 0.000 0.773 105 K HN 0.398 nan 8.250 nan 0.000 0.474 106 T N -4.943 109.575 114.554 -0.060 0.000 2.969 106 T HA 0.245 4.595 4.350 0.000 0.000 0.258 106 T C 1.338 175.962 174.700 -0.126 0.000 0.962 106 T CA 0.412 62.466 62.100 -0.077 0.000 0.903 106 T CB 1.053 69.902 68.868 -0.032 0.000 1.177 106 T HN 0.227 nan 8.240 nan 0.000 0.511 107 G N 1.802 110.501 108.800 -0.167 0.000 2.175 107 G HA2 0.022 3.982 3.960 0.000 0.000 0.244 107 G HA3 0.022 3.982 3.960 0.000 0.000 0.244 107 G C 0.424 175.337 174.900 0.022 0.000 0.982 107 G CA -0.097 44.825 45.100 -0.297 0.000 0.641 107 G HN 1.320 nan 8.290 nan 0.000 0.527 108 A N 0.440 123.351 122.820 0.151 0.000 2.565 108 A HA 0.526 4.846 4.320 0.000 0.000 0.237 108 A C 1.558 179.434 177.584 0.486 0.000 1.053 108 A CA 2.012 54.204 52.037 0.259 0.000 0.755 108 A CB 0.171 19.320 19.000 0.248 0.000 0.980 108 A HN 1.674 nan 8.150 nan 0.000 0.506 109 T N -0.418 114.341 114.554 0.341 0.000 3.003 109 T HA 0.289 4.639 4.350 0.000 0.000 0.261 109 T C 0.525 175.365 174.700 0.233 0.000 1.003 109 T CA -0.047 62.208 62.100 0.258 0.000 0.917 109 T CB 0.097 69.026 68.868 0.103 0.000 1.084 109 T HN 0.632 nan 8.240 nan 0.000 0.522 110 R N 1.021 121.633 120.500 0.187 0.000 2.451 110 R HA 0.710 5.050 4.340 0.000 0.000 0.307 110 R C -1.756 174.760 176.300 0.359 0.000 0.965 110 R CA -0.527 55.588 56.100 0.025 0.000 0.865 110 R CB 2.474 32.386 30.300 -0.647 0.000 1.174 110 R HN 0.101 nan 8.270 nan 0.000 0.455 111 V N 4.990 125.245 119.914 0.568 0.000 2.656 111 V HA 0.437 4.557 4.120 0.000 0.000 0.307 111 V C -0.389 175.931 176.094 0.377 0.000 1.051 111 V CA -0.841 61.728 62.300 0.449 0.000 0.893 111 V CB 2.341 34.260 31.823 0.160 0.000 0.999 111 V HN 0.591 nan 8.190 nan 0.000 0.426 112 L N 4.197 125.539 121.223 0.198 0.000 2.280 112 L HA 0.774 5.114 4.340 0.000 0.000 0.287 112 L C 0.287 177.199 176.870 0.070 0.000 1.023 112 L CA -0.423 54.351 54.840 -0.111 0.000 0.819 112 L CB 1.544 43.594 42.059 -0.015 0.000 1.212 112 L HN 0.754 nan 8.230 nan 0.000 0.420 113 A N 3.518 126.235 122.820 -0.173 0.000 2.271 113 A HA 0.841 5.161 4.320 0.000 0.000 0.317 113 A C -0.233 177.337 177.584 -0.023 0.000 1.245 113 A CA -0.386 51.670 52.037 0.031 0.000 0.857 113 A CB 1.111 20.119 19.000 0.014 0.000 1.175 113 A HN 0.729 nan 8.150 nan 0.000 0.512 114 A N 3.565 126.457 122.820 0.121 0.000 2.375 114 A HA 0.663 4.983 4.320 0.000 0.000 0.291 114 A C -0.645 176.955 177.584 0.026 0.000 1.160 114 A CA -0.287 51.725 52.037 -0.041 0.000 0.747 114 A CB 0.348 18.976 19.000 -0.620 0.000 1.170 114 A HN 0.731 nan 8.150 nan 0.000 0.458 115 I N 1.934 122.572 120.570 0.114 0.000 2.353 115 I HA 0.183 4.353 4.170 0.000 0.000 0.293 115 I C -0.238 175.919 176.117 0.068 0.000 0.992 115 I CA -0.537 60.855 61.300 0.152 0.000 1.268 115 I CB 1.711 39.898 38.000 0.311 0.000 1.387 115 I HN 0.662 nan 8.210 nan 0.000 0.478 116 D N 6.865 127.314 120.400 0.081 0.000 2.416 116 D HA 0.269 4.909 4.640 0.000 0.000 0.240 116 D C -0.039 176.270 176.300 0.016 0.000 1.250 116 D CA -0.090 53.953 54.000 0.072 0.000 0.967 116 D CB 0.511 41.360 40.800 0.080 0.000 1.059 116 D HN 0.544 nan 8.370 nan 0.000 0.512 117 A N 4.476 127.217 122.820 -0.132 0.000 2.322 117 A HA 0.474 4.794 4.320 0.000 0.000 0.269 117 A C 0.773 178.311 177.584 -0.078 0.000 1.094 117 A CA -0.688 51.211 52.037 -0.230 0.000 0.807 117 A CB 0.608 19.104 19.000 -0.839 0.000 1.047 117 A HN 0.522 nan 8.150 nan 0.000 0.487 118 R N 1.145 121.634 120.500 -0.018 0.000 2.905 118 R HA 0.089 4.429 4.340 0.000 0.000 0.273 118 R C 0.257 176.560 176.300 0.004 0.000 1.033 118 R CA -0.025 56.083 56.100 0.014 0.000 1.182 118 R CB -0.235 30.085 30.300 0.033 0.000 1.097 118 R HN 0.841 nan 8.270 nan 0.000 0.504 119 M N -1.072 118.541 119.600 0.022 0.000 2.249 119 M HA -0.185 4.295 4.480 0.000 0.000 0.198 119 M C 0.669 176.993 176.300 0.040 0.000 0.394 119 M CA 1.366 56.680 55.300 0.023 0.000 0.427 119 M CB -2.966 29.635 32.600 0.001 0.000 1.307 119 M HN 1.060 nan 8.290 nan 0.000 0.924 120 G N 0.510 109.378 108.800 0.114 0.000 2.356 120 G HA2 -0.247 3.713 3.960 0.000 0.000 0.296 120 G HA3 -0.247 3.713 3.960 0.000 0.000 0.296 120 G C 0.062 174.972 174.900 0.015 0.000 1.022 120 G CA 0.978 46.205 45.100 0.212 0.000 0.961 120 G HN 0.718 nan 8.290 nan 0.000 0.510 121 E N -1.598 118.577 120.200 -0.042 0.000 2.263 121 E HA 0.694 5.044 4.350 0.000 0.000 0.264 121 E C -0.605 175.849 176.600 -0.244 0.000 0.923 121 E CA -0.957 55.335 56.400 -0.181 0.000 0.802 121 E CB 2.958 32.538 29.700 -0.200 0.000 1.228 121 E HN 0.509 nan 8.360 nan 0.000 0.417 122 V N 2.159 121.893 119.914 -0.300 0.000 2.686 122 V HA 0.379 4.499 4.120 0.000 0.000 0.306 122 V C -1.823 174.175 176.094 -0.160 0.000 1.065 122 V CA -0.523 61.622 62.300 -0.258 0.000 0.894 122 V CB 1.075 32.760 31.823 -0.230 0.000 1.004 122 V HN 0.646 nan 8.190 nan 0.000 0.424 123 Y N 6.516 126.854 120.300 0.063 0.000 2.404 123 Y HA 0.368 4.918 4.550 0.000 0.000 0.344 123 Y C 0.096 176.085 175.900 0.149 0.000 0.995 123 Y CA -0.364 57.791 58.100 0.092 0.000 1.201 123 Y CB 0.996 39.501 38.460 0.075 0.000 1.151 123 Y HN 0.722 nan 8.280 nan 0.000 0.517 124 W N 3.942 125.291 121.300 0.082 0.000 2.689 124 W HA 0.772 5.432 4.660 0.000 0.000 0.340 124 W C -1.688 174.826 176.519 -0.009 0.000 1.060 124 W CA -0.993 56.345 57.345 -0.011 0.000 1.218 124 W CB 2.061 31.471 29.460 -0.084 0.000 1.410 124 W HN 0.513 nan 8.180 nan 0.000 0.528 125 A N 3.455 125.794 122.820 -0.802 0.000 2.577 125 A HA 0.449 4.769 4.320 0.000 0.000 0.297 125 A C -1.871 175.172 177.584 -0.902 0.000 1.060 125 A CA -0.683 50.938 52.037 -0.693 0.000 0.697 125 A CB 1.705 20.502 19.000 -0.339 0.000 1.281 125 A HN 0.600 nan 8.150 nan 0.000 0.402 126 E N 1.110 120.899 120.200 -0.686 0.000 2.102 126 E HA 0.461 4.811 4.350 0.000 0.000 0.263 126 E C -1.820 174.633 176.600 -0.244 0.000 0.894 126 E CA 0.020 56.188 56.400 -0.386 0.000 0.746 126 E CB 1.324 30.900 29.700 -0.206 0.000 1.129 126 E HN 0.553 nan 8.360 nan 0.000 0.416 127 Y N 1.866 122.272 120.300 0.178 0.000 2.335 127 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 127 Y C 0.046 176.222 175.900 0.460 0.000 0.977 127 Y CA -0.773 57.481 58.100 0.257 0.000 1.114 127 Y CB 1.579 40.070 38.460 0.052 0.000 1.182 127 Y HN 0.306 nan 8.280 nan 0.000 0.463 128 Q N 3.695 123.839 119.800 0.573 0.000 2.310 128 Q HA 0.352 4.692 4.340 0.000 0.000 0.270 128 Q C -0.805 175.284 176.000 0.148 0.000 1.025 128 Q CA -0.982 55.015 55.803 0.323 0.000 0.772 128 Q CB 2.700 31.507 28.738 0.115 0.000 1.253 128 Q HN 0.573 nan 8.270 nan 0.000 0.450 129 R N 2.661 123.043 120.500 -0.197 0.000 2.370 129 R HA 0.015 4.355 4.340 0.000 0.000 0.309 129 R C -0.304 175.750 176.300 -0.409 0.000 1.059 129 R CA -0.015 55.640 56.100 -0.742 0.000 0.981 129 R CB 0.358 29.831 30.300 -1.379 0.000 0.972 129 R HN 0.645 nan 8.270 nan 0.000 0.437 130 D N 3.624 123.822 120.400 -0.337 0.000 2.447 130 D HA 0.104 4.744 4.640 0.000 0.000 0.265 130 D C 0.949 177.111 176.300 -0.229 0.000 1.250 130 D CA -0.087 53.785 54.000 -0.213 0.000 1.046 130 D CB 0.375 41.089 40.800 -0.143 0.000 1.095 130 D HN 0.381 nan 8.370 nan 0.000 0.555 131 A N -0.811 121.920 122.820 -0.150 0.000 1.940 131 A HA -0.214 4.106 4.320 0.000 0.000 0.219 131 A C 1.972 179.472 177.584 -0.140 0.000 1.176 131 A CA 1.520 53.483 52.037 -0.124 0.000 0.631 131 A CB -0.842 18.110 19.000 -0.079 0.000 0.814 131 A HN 0.477 nan 8.150 nan 0.000 0.446 132 Q N -1.432 118.278 119.800 -0.149 0.000 2.482 132 Q HA 0.296 4.636 4.340 0.000 0.000 0.209 132 Q C 1.157 177.029 176.000 -0.213 0.000 0.961 132 Q CA 0.824 56.540 55.803 -0.145 0.000 0.945 132 Q CB -0.048 28.621 28.738 -0.115 0.000 1.012 132 Q HN 0.971 nan 8.270 nan 0.000 0.515 133 G N -1.100 107.504 108.800 -0.326 0.000 2.141 133 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 133 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 133 G C -0.163 174.391 174.900 -0.575 0.000 0.982 133 G CA 0.090 44.886 45.100 -0.507 0.000 0.662 133 G HN 0.196 nan 8.290 nan 0.000 0.527 134 V N 0.186 119.839 119.914 -0.436 0.000 2.481 134 V HA 0.584 4.704 4.120 0.000 0.000 0.286 134 V C 0.395 176.275 176.094 -0.357 0.000 1.042 134 V CA -0.786 61.310 62.300 -0.341 0.000 0.928 134 V CB 1.073 32.796 31.823 -0.166 0.000 0.986 134 V HN 0.291 nan 8.190 nan 0.000 0.462 135 W N 3.850 125.063 121.300 -0.145 0.000 2.485 135 W HA 0.387 5.047 4.660 0.000 0.000 0.315 135 W C 0.501 177.073 176.519 0.089 0.000 1.304 135 W CA -0.286 57.019 57.345 -0.068 0.000 1.345 135 W CB 0.366 29.684 29.460 -0.237 0.000 1.368 135 W HN 0.440 nan 8.180 nan 0.000 0.497 136 Q N 1.369 121.375 119.800 0.343 0.000 2.214 136 Q HA 0.530 4.870 4.340 0.000 0.000 0.251 136 Q C 0.901 177.092 176.000 0.317 0.000 0.936 136 Q CA 0.077 56.039 55.803 0.266 0.000 0.894 136 Q CB 1.743 30.555 28.738 0.124 0.000 1.252 136 Q HN 0.839 nan 8.270 nan 0.000 0.448 137 G N 1.070 109.964 108.800 0.157 0.000 2.205 137 G HA2 -0.245 3.715 3.960 0.000 0.000 0.180 137 G HA3 -0.245 3.715 3.960 0.000 0.000 0.180 137 G C 0.724 175.475 174.900 -0.248 0.000 1.004 137 G CA 0.282 45.341 45.100 -0.068 0.000 0.670 137 G HN 0.623 nan 8.290 nan 0.000 0.496 138 E N 0.957 121.195 120.200 0.062 0.000 2.171 138 E HA -0.229 4.121 4.350 0.000 0.000 0.197 138 E C 2.282 178.875 176.600 -0.012 0.000 0.997 138 E CA 1.655 58.124 56.400 0.116 0.000 0.810 138 E CB -0.056 29.785 29.700 0.235 0.000 0.738 138 E HN 0.667 nan 8.360 nan 0.000 0.467 139 E N 0.231 120.425 120.200 -0.010 0.000 2.409 139 E HA -0.159 4.191 4.350 0.000 0.000 0.198 139 E C 1.703 178.290 176.600 -0.021 0.000 1.024 139 E CA 1.549 57.947 56.400 -0.003 0.000 0.861 139 E CB -0.493 29.215 29.700 0.012 0.000 0.788 139 E HN 0.354 nan 8.360 nan 0.000 0.521 140 T N -1.445 113.059 114.554 -0.083 0.000 3.100 140 T HA 0.030 4.380 4.350 0.000 0.000 0.253 140 T C 0.579 175.257 174.700 -0.037 0.000 1.118 140 T CA -0.301 61.764 62.100 -0.059 0.000 1.058 140 T CB -0.171 68.632 68.868 -0.108 0.000 0.953 140 T HN 0.097 nan 8.240 nan 0.000 0.515 141 E N 1.584 121.745 120.200 -0.065 0.000 2.452 141 E HA 0.461 4.811 4.350 0.000 0.000 0.261 141 E C -0.235 176.411 176.600 0.077 0.000 0.987 141 E CA 0.080 56.479 56.400 -0.002 0.000 0.926 141 E CB 0.623 30.330 29.700 0.012 0.000 0.934 141 E HN 0.611 nan 8.360 nan 0.000 0.452 142 A N 2.165 125.073 122.820 0.147 0.000 2.567 142 A HA 0.348 4.668 4.320 0.000 0.000 0.291 142 A C -1.480 176.246 177.584 0.236 0.000 1.048 142 A CA -0.702 51.434 52.037 0.165 0.000 0.661 142 A CB 1.607 20.690 19.000 0.138 0.000 1.288 142 A HN 0.371 nan 8.150 nan 0.000 0.424 143 V N 2.442 122.479 119.914 0.205 0.000 2.350 143 V HA 0.741 4.861 4.120 0.000 0.000 0.276 143 V C -0.815 175.304 176.094 0.043 0.000 1.028 143 V CA -0.180 62.245 62.300 0.208 0.000 0.860 143 V CB 0.226 32.200 31.823 0.252 0.000 0.990 143 V HN 0.704 nan 8.190 nan 0.000 0.453 144 L N 5.582 126.778 121.223 -0.045 0.000 2.327 144 L HA 0.647 4.987 4.340 0.000 0.000 0.258 144 L C -0.274 176.452 176.870 -0.240 0.000 1.024 144 L CA -1.123 53.626 54.840 -0.151 0.000 0.825 144 L CB 2.418 44.342 42.059 -0.226 0.000 1.386 144 L HN 0.422 nan 8.230 nan 0.000 0.417 145 K N 1.006 121.244 120.400 -0.269 0.000 2.144 145 K HA 0.258 4.578 4.320 0.000 0.000 0.270 145 K C -1.788 174.525 176.600 -0.479 0.000 1.005 145 K CA -1.548 54.535 56.287 -0.340 0.000 0.932 145 K CB 1.279 33.621 32.500 -0.262 0.000 1.021 145 K HN 0.187 nan 8.250 nan 0.000 0.462 146 P HA -0.294 nan 4.420 nan 0.000 0.217 146 P C 1.013 177.989 177.300 -0.541 0.000 1.158 146 P CA 1.449 64.035 63.100 -0.857 0.000 0.887 146 P CB 0.231 31.064 31.700 -1.444 0.000 0.792 147 E N -0.778 119.168 120.200 -0.424 0.000 2.097 147 E HA -0.264 4.086 4.350 0.000 0.000 0.196 147 E C 2.085 178.517 176.600 -0.279 0.000 1.000 147 E CA 1.079 57.307 56.400 -0.286 0.000 0.804 147 E CB -0.114 29.456 29.700 -0.217 0.000 0.740 147 E HN -0.051 nan 8.360 nan 0.000 0.454 148 R N 0.076 120.393 120.500 -0.306 0.000 2.115 148 R HA -0.065 4.275 4.340 0.000 0.000 0.230 148 R C 2.329 178.388 176.300 -0.402 0.000 1.111 148 R CA 0.776 56.698 56.100 -0.296 0.000 0.976 148 R CB -0.600 29.540 30.300 -0.267 0.000 0.870 148 R HN 0.209 nan 8.270 nan 0.000 0.445 149 V N -0.174 119.419 119.914 -0.535 0.000 2.323 149 V HA -0.111 4.009 4.120 0.000 0.000 0.244 149 V C 2.409 178.149 176.094 -0.591 0.000 1.041 149 V CA 1.998 63.819 62.300 -0.798 0.000 1.025 149 V CB -1.012 30.250 31.823 -0.935 0.000 0.656 149 V HN 0.397 nan 8.190 nan 0.000 0.451 150 G N -0.842 107.721 108.800 -0.395 0.000 2.448 150 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 150 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 150 G C 1.510 176.294 174.900 -0.195 0.000 1.127 150 G CA 0.953 45.912 45.100 -0.236 0.000 0.766 150 G HN 0.583 nan 8.290 nan 0.000 0.552 151 E N -0.289 119.776 120.200 -0.224 0.000 2.072 151 E HA -0.081 4.269 4.350 0.000 0.000 0.190 151 E C 2.622 179.124 176.600 -0.163 0.000 0.982 151 E CA 0.268 56.567 56.400 -0.167 0.000 0.803 151 E CB -0.021 29.577 29.700 -0.169 0.000 0.755 151 E HN 0.113 nan 8.360 nan 0.000 0.453 152 R N 0.698 121.051 120.500 -0.246 0.000 2.066 152 R HA -0.071 4.269 4.340 0.000 0.000 0.232 152 R C 2.462 178.690 176.300 -0.120 0.000 1.131 152 R CA 0.928 56.906 56.100 -0.203 0.000 0.955 152 R CB -0.840 29.249 30.300 -0.352 0.000 0.851 152 R HN 0.288 nan 8.270 nan 0.000 0.432 153 L N 0.903 122.034 121.223 -0.153 0.000 2.089 153 L HA -0.236 4.104 4.340 0.000 0.000 0.213 153 L C 2.297 179.157 176.870 -0.017 0.000 1.079 153 L CA 1.702 56.514 54.840 -0.047 0.000 0.758 153 L CB -0.402 41.645 42.059 -0.020 0.000 0.891 153 L HN 0.128 nan 8.230 nan 0.000 0.433 154 K N -0.267 120.114 120.400 -0.032 0.000 2.362 154 K HA -0.161 4.159 4.320 0.000 0.000 0.200 154 K C 1.785 178.391 176.600 0.011 0.000 1.046 154 K CA 0.897 57.180 56.287 -0.007 0.000 0.952 154 K CB -0.074 32.414 32.500 -0.021 0.000 0.753 154 K HN 0.509 nan 8.250 nan 0.000 0.466 155 Q N 0.012 119.816 119.800 0.007 0.000 2.360 155 Q HA 0.078 4.418 4.340 0.000 0.000 0.202 155 Q C -0.051 175.991 176.000 0.069 0.000 0.915 155 Q CA -0.005 55.816 55.803 0.030 0.000 0.943 155 Q CB 0.399 29.147 28.738 0.017 0.000 1.064 155 Q HN 0.055 nan 8.270 nan 0.000 0.511 156 L N -0.439 120.829 121.223 0.075 0.000 2.416 156 L HA 0.482 4.822 4.340 0.000 0.000 0.263 156 L C 0.138 177.134 176.870 0.211 0.000 1.065 156 L CA -0.176 54.755 54.840 0.152 0.000 0.798 156 L CB 1.597 43.673 42.059 0.028 0.000 1.267 156 L HN -0.145 nan 8.230 nan 0.000 0.467 157 S N -1.119 114.796 115.700 0.358 0.000 2.570 157 S HA 0.797 5.267 4.470 0.000 0.000 0.270 157 S C -0.431 174.384 174.600 0.359 0.000 1.149 157 S CA 0.319 58.691 58.200 0.287 0.000 0.837 157 S CB 1.414 64.721 63.200 0.177 0.000 1.124 157 S HN 1.438 nan 8.310 nan 0.000 0.465 158 G N 2.475 111.409 108.800 0.223 0.000 2.660 158 G HA2 -0.059 3.901 3.960 0.000 0.000 0.215 158 G HA3 -0.059 3.901 3.960 0.000 0.000 0.215 158 G C -0.916 174.091 174.900 0.177 0.000 1.345 158 G CA 0.009 45.187 45.100 0.130 0.000 0.877 158 G HN 1.182 nan 8.290 nan 0.000 0.549 159 E N -1.041 119.180 120.200 0.034 0.000 2.204 159 E HA 0.690 5.040 4.350 0.000 0.000 0.276 159 E C -1.139 175.450 176.600 -0.018 0.000 0.974 159 E CA -0.895 55.552 56.400 0.078 0.000 0.815 159 E CB 1.503 31.259 29.700 0.093 0.000 1.119 159 E HN 0.574 nan 8.360 nan 0.000 0.393 160 W N 0.629 121.950 121.300 0.034 0.000 3.031 160 W HA 0.597 5.257 4.660 0.000 0.000 0.337 160 W C -0.891 175.650 176.519 0.036 0.000 1.187 160 W CA -0.815 56.568 57.345 0.064 0.000 1.166 160 W CB 1.953 31.439 29.460 0.044 0.000 1.437 160 W HN 0.694 nan 8.180 nan 0.000 0.551 161 A N 0.928 123.940 122.820 0.320 0.000 2.324 161 A HA 0.827 5.147 4.320 0.000 0.000 0.330 161 A C -0.218 177.388 177.584 0.037 0.000 1.165 161 A CA -0.540 51.599 52.037 0.170 0.000 0.813 161 A CB 0.487 19.595 19.000 0.180 0.000 1.197 161 A HN 0.533 nan 8.150 nan 0.000 0.484 162 T N -0.630 113.817 114.554 -0.178 0.000 2.867 162 T HA 0.689 5.039 4.350 0.000 0.000 0.282 162 T C -0.102 174.504 174.700 -0.158 0.000 1.000 162 T CA -0.157 61.676 62.100 -0.444 0.000 1.042 162 T CB 0.906 68.948 68.868 -1.376 0.000 0.973 162 T HN 1.846 nan 8.240 nan 0.000 0.465 163 V N -1.668 118.323 119.914 0.128 0.000 3.114 163 V HA 1.011 5.131 4.120 0.000 0.000 0.308 163 V C 0.047 176.396 176.094 0.426 0.000 1.168 163 V CA -0.110 62.321 62.300 0.218 0.000 1.015 163 V CB 1.049 32.940 31.823 0.114 0.000 1.050 163 V HN 1.973 nan 8.190 nan 0.000 0.433 164 G N 1.985 110.973 108.800 0.313 0.000 2.629 164 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 164 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 164 G C 0.334 175.412 174.900 0.297 0.000 1.232 164 G CA 0.362 45.628 45.100 0.276 0.000 0.803 164 G HN 2.378 nan 8.290 nan 0.000 0.638 165 T N -1.412 113.260 114.554 0.197 0.000 3.035 165 T HA 0.177 4.527 4.350 0.000 0.000 0.268 165 T C 2.549 177.332 174.700 0.138 0.000 1.109 165 T CA 1.759 63.957 62.100 0.163 0.000 1.119 165 T CB -0.109 68.832 68.868 0.120 0.000 0.900 165 T HN 1.919 nan 8.240 nan 0.000 0.503 166 G N 0.401 109.249 108.800 0.081 0.000 2.462 166 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 166 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 166 G C 1.130 176.027 174.900 -0.004 0.000 1.121 166 G CA 0.506 45.609 45.100 0.006 0.000 0.758 166 G HN 0.691 nan 8.290 nan 0.000 0.559 167 W N 0.785 122.204 121.300 0.197 0.000 2.418 167 W HA 0.141 4.801 4.660 0.000 0.000 0.292 167 W C 2.948 179.538 176.519 0.117 0.000 1.213 167 W CA 0.880 58.328 57.345 0.172 0.000 1.283 167 W CB -0.292 29.251 29.460 0.137 0.000 1.119 167 W HN 0.064 nan 8.180 nan 0.000 0.542 168 S N 0.165 116.026 115.700 0.267 0.000 2.406 168 S HA -0.047 4.423 4.470 0.000 0.000 0.228 168 S C 1.971 176.567 174.600 -0.007 0.000 1.020 168 S CA 1.147 59.423 58.200 0.127 0.000 0.965 168 S CB -0.529 62.731 63.200 0.100 0.000 0.798 168 S HN 0.244 nan 8.310 nan 0.000 0.488 169 A N -0.064 122.716 122.820 -0.067 0.000 2.014 169 A HA 0.034 4.354 4.320 0.000 0.000 0.218 169 A C 0.380 177.498 177.584 -0.777 0.000 1.163 169 A CA 0.486 52.286 52.037 -0.395 0.000 0.652 169 A CB -0.252 18.545 19.000 -0.338 0.000 0.808 169 A HN 0.634 nan 8.150 nan 0.000 0.449 170 W N -0.306 120.995 121.300 0.001 0.000 2.104 170 W HA 0.350 5.010 4.660 0.000 0.000 0.291 170 W C -1.940 174.613 176.519 0.056 0.000 0.936 170 W CA -1.652 55.688 57.345 -0.008 0.000 1.856 170 W CB 0.696 30.110 29.460 -0.077 0.000 2.036 170 W HN 0.135 nan 8.180 nan 0.000 0.393 171 P HA -0.214 nan 4.420 nan 0.000 0.222 171 P C 0.684 178.091 177.300 0.178 0.000 1.142 171 P CA 1.615 64.817 63.100 0.170 0.000 0.788 171 P CB 0.527 32.279 31.700 0.087 0.000 0.767 172 D N -0.714 119.794 120.400 0.181 0.000 2.323 172 D HA 0.029 4.669 4.640 0.000 0.000 0.209 172 D C 2.161 178.553 176.300 0.154 0.000 0.973 172 D CA 0.333 54.420 54.000 0.144 0.000 0.874 172 D CB -0.567 40.305 40.800 0.121 0.000 0.930 172 D HN 0.199 nan 8.370 nan 0.000 0.521 173 L N 0.671 122.016 121.223 0.203 0.000 2.012 173 L HA -0.191 4.149 4.340 0.000 0.000 0.210 173 L C 2.303 179.343 176.870 0.283 0.000 1.073 173 L CA 1.507 56.465 54.840 0.197 0.000 0.748 173 L CB -0.388 41.775 42.059 0.173 0.000 0.891 173 L HN 0.019 nan 8.230 nan 0.000 0.431 174 A N -0.974 122.066 122.820 0.368 0.000 2.119 174 A HA -0.143 4.177 4.320 0.000 0.000 0.216 174 A C 2.207 179.867 177.584 0.127 0.000 1.152 174 A CA 1.162 53.343 52.037 0.241 0.000 0.708 174 A CB -0.183 18.911 19.000 0.157 0.000 0.805 174 A HN 0.222 nan 8.150 nan 0.000 0.460 175 K N 0.973 121.448 120.400 0.126 0.000 2.005 175 K HA -0.111 4.209 4.320 0.000 0.000 0.206 175 K C 1.822 178.460 176.600 0.064 0.000 1.044 175 K CA 1.620 57.956 56.287 0.082 0.000 0.942 175 K CB -0.167 32.382 32.500 0.081 0.000 0.727 175 K HN 0.653 nan 8.250 nan 0.000 0.439 176 E N 0.156 120.395 120.200 0.064 0.000 2.502 176 E HA -0.029 4.321 4.350 0.000 0.000 0.194 176 E C 0.012 176.634 176.600 0.038 0.000 1.062 176 E CA 0.081 56.506 56.400 0.043 0.000 0.867 176 E CB -0.350 29.369 29.700 0.031 0.000 0.888 176 E HN 0.330 nan 8.360 nan 0.000 0.510 177 C N -0.649 118.682 119.300 0.052 0.000 2.364 177 C HA 0.758 5.218 4.460 0.000 0.000 0.356 177 C C 1.578 176.595 174.990 0.044 0.000 1.201 177 C CA -0.204 58.842 59.018 0.047 0.000 2.227 177 C CB 0.927 28.706 27.740 0.065 0.000 2.387 177 C HN 0.247 nan 8.230 nan 0.000 0.546 178 G N 1.898 110.724 108.800 0.043 0.000 3.088 178 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 178 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 178 G C 0.389 175.323 174.900 0.057 0.000 1.173 178 G CA -0.200 44.927 45.100 0.044 0.000 0.779 178 G HN 0.764 nan 8.290 nan 0.000 0.540 179 L N 0.089 121.354 121.223 0.070 0.000 2.466 179 L HA 0.293 4.633 4.340 0.000 0.000 0.257 179 L C 0.380 177.284 176.870 0.057 0.000 1.189 179 L CA -0.230 54.672 54.840 0.104 0.000 0.813 179 L CB 0.898 43.040 42.059 0.137 0.000 1.118 179 L HN -0.174 nan 8.230 nan 0.000 0.471 180 T N 3.347 117.933 114.554 0.054 0.000 2.910 180 T HA 0.377 4.727 4.350 0.000 0.000 0.323 180 T C -0.207 174.379 174.700 -0.191 0.000 1.091 180 T CA -0.490 61.565 62.100 -0.074 0.000 0.960 180 T CB 0.025 68.849 68.868 -0.073 0.000 1.024 180 T HN 0.114 nan 8.240 nan 0.000 0.509 181 L N 4.451 125.553 121.223 -0.203 0.000 2.312 181 L HA 0.454 4.794 4.340 0.000 0.000 0.281 181 L C 0.500 177.155 176.870 -0.359 0.000 1.070 181 L CA -0.322 54.381 54.840 -0.227 0.000 0.805 181 L CB 0.575 42.525 42.059 -0.181 0.000 1.174 181 L HN 0.566 nan 8.230 nan 0.000 0.434 182 H N 1.129 120.189 119.070 -0.016 0.000 2.621 182 H HA 0.223 4.779 4.556 0.000 0.000 0.360 182 H C -0.714 174.572 175.328 -0.069 0.000 1.163 182 H CA -0.694 55.339 56.048 -0.025 0.000 1.194 182 H CB 2.301 32.067 29.762 0.006 0.000 1.649 182 H HN 0.479 nan 8.280 nan 0.000 0.532 183 D N 1.165 121.609 120.400 0.073 0.000 2.338 183 D HA 0.028 4.668 4.640 0.000 0.000 0.255 183 D C 1.126 177.436 176.300 0.017 0.000 1.237 183 D CA -0.069 53.928 54.000 -0.004 0.000 0.883 183 D CB 0.877 41.680 40.800 0.005 0.000 1.087 183 D HN 0.842 nan 8.370 nan 0.000 0.485 184 G N 3.036 111.835 108.800 -0.001 0.000 2.559 184 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 184 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 184 G C 0.698 175.613 174.900 0.026 0.000 1.126 184 G CA 0.189 45.308 45.100 0.032 0.000 0.778 184 G HN 0.814 nan 8.290 nan 0.000 0.543 185 E N -2.133 118.077 120.200 0.017 0.000 2.791 185 E HA -0.160 4.190 4.350 0.000 0.000 0.271 185 E C -0.734 175.876 176.600 0.015 0.000 1.044 185 E CA 0.294 56.702 56.400 0.014 0.000 0.814 185 E CB -1.422 28.279 29.700 0.001 0.000 1.400 185 E HN 0.258 nan 8.360 nan 0.000 0.423 186 V N 0.401 120.336 119.914 0.035 0.000 2.524 186 V HA 0.251 4.371 4.120 0.000 0.000 0.297 186 V C 0.444 176.589 176.094 0.085 0.000 1.035 186 V CA 0.238 62.562 62.300 0.040 0.000 0.867 186 V CB 1.731 33.574 31.823 0.033 0.000 1.004 186 V HN 0.113 nan 8.190 nan 0.000 0.426 187 S N 4.750 120.506 115.700 0.093 0.000 2.527 187 S HA 0.465 4.935 4.470 0.000 0.000 0.227 187 S C 0.295 174.983 174.600 0.146 0.000 1.059 187 S CA 0.320 58.601 58.200 0.134 0.000 0.919 187 S CB 0.189 63.464 63.200 0.124 0.000 0.805 187 S HN 0.520 nan 8.310 nan 0.000 0.500 188 L N 2.429 123.741 121.223 0.147 0.000 2.371 188 L HA 0.569 4.909 4.340 0.000 0.000 0.262 188 L C -2.502 174.478 176.870 0.183 0.000 1.006 188 L CA -2.521 52.432 54.840 0.187 0.000 0.818 188 L CB 2.284 44.502 42.059 0.266 0.000 1.354 188 L HN 0.066 nan 8.230 nan 0.000 0.415 189 P HA 0.254 nan 4.420 nan 0.000 0.275 189 P C -1.361 176.087 177.300 0.245 0.000 1.228 189 P CA -0.269 62.914 63.100 0.139 0.000 0.786 189 P CB 1.584 33.335 31.700 0.086 0.000 0.927 190 A N 1.964 124.893 122.820 0.180 0.000 2.371 190 A HA 0.583 4.903 4.320 0.000 0.000 0.311 190 A C 1.192 178.876 177.584 0.165 0.000 1.068 190 A CA -0.236 51.954 52.037 0.254 0.000 0.744 190 A CB 1.362 20.429 19.000 0.112 0.000 1.239 190 A HN 0.482 nan 8.150 nan 0.000 0.435 191 A N 1.330 124.259 122.820 0.182 0.000 1.940 191 A HA -0.187 4.133 4.320 0.000 0.000 0.219 191 A C 1.761 179.421 177.584 0.126 0.000 1.176 191 A CA 2.062 54.175 52.037 0.126 0.000 0.631 191 A CB -0.649 18.427 19.000 0.126 0.000 0.814 191 A HN 1.064 nan 8.150 nan 0.000 0.446 192 E N -0.486 119.802 120.200 0.147 0.000 2.267 192 E HA -0.236 4.114 4.350 0.000 0.000 0.197 192 E C 0.724 177.414 176.600 0.151 0.000 0.998 192 E CA 1.438 57.929 56.400 0.153 0.000 0.830 192 E CB -0.311 29.470 29.700 0.133 0.000 0.751 192 E HN 0.573 nan 8.360 nan 0.000 0.491 193 D N 0.146 120.613 120.400 0.112 0.000 2.333 193 D HA 0.035 4.675 4.640 0.000 0.000 0.208 193 D C 1.788 178.119 176.300 0.052 0.000 0.984 193 D CA 0.589 54.648 54.000 0.097 0.000 0.873 193 D CB 0.058 40.896 40.800 0.063 0.000 0.935 193 D HN 0.377 nan 8.370 nan 0.000 0.521 194 M N 0.092 119.712 119.600 0.032 0.000 2.349 194 M HA -0.010 4.470 4.480 0.000 0.000 0.266 194 M C 2.161 178.434 176.300 -0.044 0.000 1.076 194 M CA 0.617 55.901 55.300 -0.027 0.000 1.126 194 M CB 0.025 32.606 32.600 -0.033 0.000 1.392 194 M HN -0.046 nan 8.290 nan 0.000 0.440 195 L N 0.016 121.249 121.223 0.016 0.000 1.990 195 L HA -0.190 4.150 4.340 0.000 0.000 0.213 195 L C -0.405 176.303 176.870 -0.270 0.000 1.072 195 L CA 1.755 56.567 54.840 -0.048 0.000 0.755 195 L CB -2.194 40.016 42.059 0.251 0.000 0.889 195 L HN 0.146 nan 8.230 nan 0.000 0.432 196 P HA -0.177 nan 4.420 nan 0.000 0.215 196 P C 1.839 179.020 177.300 -0.199 0.000 1.153 196 P CA 1.532 64.524 63.100 -0.180 0.000 0.853 196 P CB 0.033 31.768 31.700 0.058 0.000 0.788 197 I N -1.091 119.409 120.570 -0.117 0.000 2.315 197 I HA -0.211 3.959 4.170 0.000 0.000 0.248 197 I C 2.241 178.257 176.117 -0.168 0.000 1.117 197 I CA 1.282 62.514 61.300 -0.112 0.000 1.404 197 I CB -0.702 37.243 38.000 -0.091 0.000 1.071 197 I HN -0.084 nan 8.210 nan 0.000 0.419 198 A N -0.211 122.486 122.820 -0.203 0.000 1.930 198 A HA -0.195 4.125 4.320 0.000 0.000 0.217 198 A C 2.476 179.902 177.584 -0.264 0.000 1.175 198 A CA 1.939 53.848 52.037 -0.214 0.000 0.627 198 A CB -0.660 18.222 19.000 -0.198 0.000 0.815 198 A HN 0.366 nan 8.150 nan 0.000 0.443 199 S N 0.176 115.637 115.700 -0.397 0.000 2.351 199 S HA -0.287 4.183 4.470 0.000 0.000 0.220 199 S C 2.316 176.763 174.600 -0.256 0.000 1.035 199 S CA 1.969 59.901 58.200 -0.446 0.000 1.031 199 S CB -0.524 62.248 63.200 -0.712 0.000 0.928 199 S HN 0.795 nan 8.310 nan 0.000 0.433 200 Q N 0.484 120.156 119.800 -0.214 0.000 2.135 200 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 200 Q C 1.998 177.928 176.000 -0.116 0.000 0.981 200 Q CA 1.472 57.189 55.803 -0.144 0.000 0.856 200 Q CB -0.446 28.214 28.738 -0.130 0.000 0.902 200 Q HN 0.479 nan 8.270 nan 0.000 0.425 201 K N 0.631 120.957 120.400 -0.123 0.000 2.097 201 K HA -0.015 4.305 4.320 0.000 0.000 0.205 201 K C 2.165 178.714 176.600 -0.086 0.000 1.050 201 K CA 0.979 57.207 56.287 -0.097 0.000 0.938 201 K CB -0.157 32.278 32.500 -0.107 0.000 0.718 201 K HN 0.244 nan 8.250 nan 0.000 0.442 202 L N 0.774 121.935 121.223 -0.104 0.000 2.141 202 L HA -0.089 4.251 4.340 0.000 0.000 0.209 202 L C 2.249 179.079 176.870 -0.066 0.000 1.094 202 L CA 1.024 55.815 54.840 -0.082 0.000 0.763 202 L CB -0.434 41.565 42.059 -0.101 0.000 0.908 202 L HN 0.145 nan 8.230 nan 0.000 0.437 203 A N -0.486 122.287 122.820 -0.078 0.000 2.067 203 A HA -0.002 4.318 4.320 0.000 0.000 0.219 203 A C 1.953 179.510 177.584 -0.045 0.000 1.158 203 A CA 1.310 53.312 52.037 -0.058 0.000 0.661 203 A CB -0.403 18.557 19.000 -0.066 0.000 0.801 203 A HN 0.472 nan 8.150 nan 0.000 0.452 204 A N -1.574 121.217 122.820 -0.049 0.000 2.423 204 A HA 0.467 4.787 4.320 0.000 0.000 0.246 204 A C 1.499 179.064 177.584 -0.031 0.000 1.278 204 A CA 0.812 52.826 52.037 -0.038 0.000 0.903 204 A CB -0.951 18.025 19.000 -0.041 0.000 0.997 204 A HN 1.728 nan 8.150 nan 0.000 0.510 205 G N 0.255 109.037 108.800 -0.031 0.000 2.283 205 G HA2 -0.268 3.692 3.960 0.000 0.000 0.280 205 G HA3 -0.268 3.692 3.960 0.000 0.000 0.280 205 G C -0.152 174.736 174.900 -0.020 0.000 1.029 205 G CA 0.534 45.621 45.100 -0.022 0.000 0.840 205 G HN 0.684 nan 8.290 nan 0.000 0.505 206 E N 1.212 121.394 120.200 -0.030 0.000 1.924 206 E HA 0.387 4.737 4.350 0.000 0.000 0.261 206 E C 0.831 177.415 176.600 -0.025 0.000 1.088 206 E CA 0.370 56.753 56.400 -0.028 0.000 0.909 206 E CB 0.319 29.996 29.700 -0.040 0.000 1.112 206 E HN 0.541 nan 8.360 nan 0.000 0.425 207 T N -2.013 112.539 114.554 -0.003 0.000 2.858 207 T HA 0.714 5.064 4.350 0.000 0.000 0.285 207 T C -0.130 174.600 174.700 0.049 0.000 1.052 207 T CA -0.745 61.366 62.100 0.018 0.000 1.009 207 T CB 1.721 70.601 68.868 0.020 0.000 1.241 207 T HN 0.039 nan 8.240 nan 0.000 0.542 208 V N 0.032 119.999 119.914 0.089 0.000 3.049 208 V HA 0.779 4.899 4.120 0.000 0.000 0.309 208 V C 0.038 176.204 176.094 0.119 0.000 1.148 208 V CA -1.207 61.167 62.300 0.124 0.000 0.990 208 V CB 1.971 33.900 31.823 0.176 0.000 1.039 208 V HN 1.388 nan 8.190 nan 0.000 0.430 209 A N 1.896 124.803 122.820 0.144 0.000 2.354 209 A HA 0.543 4.863 4.320 0.000 0.000 0.269 209 A C 1.241 178.824 177.584 -0.003 0.000 1.109 209 A CA -0.063 52.017 52.037 0.072 0.000 0.800 209 A CB 0.834 19.887 19.000 0.089 0.000 1.045 209 A HN 0.907 nan 8.150 nan 0.000 0.489 210 V N 2.169 122.055 119.914 -0.047 0.000 2.252 210 V HA -0.326 3.794 4.120 0.000 0.000 0.255 210 V C 2.701 178.710 176.094 -0.142 0.000 1.071 210 V CA 2.687 64.930 62.300 -0.094 0.000 1.050 210 V CB -0.828 30.943 31.823 -0.087 0.000 0.654 210 V HN 1.051 nan 8.190 nan 0.000 0.448 211 E N -0.619 119.460 120.200 -0.202 0.000 2.347 211 E HA -0.221 4.129 4.350 0.000 0.000 0.196 211 E C 1.539 177.992 176.600 -0.245 0.000 1.008 211 E CA 1.368 57.615 56.400 -0.256 0.000 0.852 211 E CB -0.516 28.985 29.700 -0.331 0.000 0.783 211 E HN 0.753 nan 8.360 nan 0.000 0.505 212 H N 0.799 119.855 119.070 -0.023 0.000 2.551 212 H HA 0.438 4.994 4.556 0.000 0.000 0.271 212 H C 0.321 175.649 175.328 -0.001 0.000 0.984 212 H CA 0.259 56.307 56.048 -0.001 0.000 1.164 212 H CB 0.178 29.950 29.762 0.018 0.000 1.437 212 H HN 0.205 nan 8.280 nan 0.000 0.550 213 A N 1.986 124.813 122.820 0.012 0.000 2.401 213 A HA 0.405 4.725 4.320 0.000 0.000 0.259 213 A C 0.357 177.861 177.584 -0.133 0.000 1.103 213 A CA -0.143 51.830 52.037 -0.107 0.000 0.789 213 A CB 0.250 18.953 19.000 -0.495 0.000 1.035 213 A HN 0.563 nan 8.150 nan 0.000 0.491 214 E N 1.413 121.594 120.200 -0.032 0.000 2.409 214 E HA 0.512 4.862 4.350 0.000 0.000 0.280 214 E C -3.234 173.324 176.600 -0.070 0.000 1.079 214 E CA -2.031 54.329 56.400 -0.066 0.000 0.840 214 E CB 0.533 30.227 29.700 -0.010 0.000 1.309 214 E HN 0.302 nan 8.360 nan 0.000 0.447 215 P HA 0.083 nan 4.420 nan 0.000 0.275 215 P C -0.322 176.580 177.300 -0.663 0.000 1.227 215 P CA -0.528 62.381 63.100 -0.318 0.000 0.781 215 P CB 0.868 32.385 31.700 -0.304 0.000 0.906 216 V N 4.364 124.019 119.914 -0.432 0.000 2.999 216 V HA 0.037 4.157 4.120 0.000 0.000 0.307 216 V C -1.008 174.789 176.094 -0.495 0.000 1.084 216 V CA 0.444 62.494 62.300 -0.417 0.000 1.155 216 V CB -0.428 31.273 31.823 -0.204 0.000 0.975 216 V HN 0.312 nan 8.190 nan 0.000 0.490 217 Y N 6.275 126.577 120.300 0.004 0.000 2.376 217 Y HA 0.619 5.169 4.550 0.000 0.000 0.326 217 Y C -0.092 175.823 175.900 0.025 0.000 0.970 217 Y CA -1.006 57.108 58.100 0.023 0.000 1.248 217 Y CB 1.137 39.619 38.460 0.036 0.000 1.117 217 Y HN 0.440 nan 8.280 nan 0.000 0.476 218 L N 0.000 121.325 121.223 0.170 0.000 2.949 218 L HA 0.000 4.340 4.340 0.000 0.000 0.249 218 L CA 0.000 54.915 54.840 0.124 0.000 0.813 218 L CB 0.000 42.120 42.059 0.102 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502