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 1fl6_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPRTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SIVHS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.016 0.000 1.382 1 E CA 0.000 56.407 56.400 0.013 0.000 0.976 1 E CB 0.000 29.706 29.700 0.011 0.000 0.812 2 L N 3.386 124.619 121.223 0.017 0.000 2.573 2 L HA 0.064 4.403 4.340 -0.001 0.000 0.290 2 L C -0.910 175.963 176.870 0.005 0.000 1.247 2 L CA 0.471 55.317 54.840 0.010 0.000 0.876 2 L CB 0.593 42.647 42.059 -0.008 0.000 1.123 2 L HN 0.077 nan 8.230 nan 0.000 0.505 3 V N 6.037 125.956 119.914 0.008 0.000 2.488 3 V HA 0.342 4.462 4.120 -0.001 0.000 0.293 3 V C -0.236 175.869 176.094 0.018 0.000 1.027 3 V CA -0.708 61.604 62.300 0.020 0.000 0.862 3 V CB 1.586 33.427 31.823 0.029 0.000 1.008 3 V HN 0.606 nan 8.190 nan 0.000 0.428 4 M N 3.735 123.348 119.600 0.021 0.000 2.080 4 M HA 0.449 4.928 4.480 -0.001 0.000 0.350 4 M C -0.118 176.220 176.300 0.064 0.000 1.173 4 M CA 0.076 55.390 55.300 0.024 0.000 1.052 4 M CB 1.143 33.744 32.600 0.001 0.000 1.577 4 M HN 0.553 nan 8.290 nan 0.000 0.455 5 T N 3.807 118.402 114.554 0.069 0.000 2.786 5 T HA 0.468 4.818 4.350 -0.001 0.000 0.283 5 T C 0.047 174.809 174.700 0.104 0.000 0.992 5 T CA -0.661 61.489 62.100 0.084 0.000 0.954 5 T CB 1.712 70.623 68.868 0.072 0.000 0.934 5 T HN 0.509 nan 8.240 nan 0.000 0.440 6 Q N 1.401 121.272 119.800 0.118 0.000 2.205 6 Q HA 0.751 5.091 4.340 -0.001 0.000 0.249 6 Q C -0.579 175.493 176.000 0.120 0.000 0.948 6 Q CA -0.756 55.134 55.803 0.146 0.000 0.895 6 Q CB 1.646 30.484 28.738 0.167 0.000 1.249 6 Q HN 0.594 nan 8.270 nan 0.000 0.458 7 T N 1.903 116.534 114.554 0.128 0.000 3.225 7 T HA 0.317 4.666 4.350 -0.001 0.000 0.356 7 T C -2.675 172.078 174.700 0.087 0.000 1.460 7 T CA -0.842 61.314 62.100 0.094 0.000 1.126 7 T CB 1.686 70.601 68.868 0.079 0.000 1.321 7 T HN 0.445 nan 8.240 nan 0.000 0.478 8 P HA 0.286 nan 4.420 nan 0.000 0.277 8 P C 0.579 177.917 177.300 0.063 0.000 1.271 8 P CA -0.653 62.482 63.100 0.058 0.000 0.795 8 P CB 0.980 32.707 31.700 0.045 0.000 1.101 9 L N -0.680 120.576 121.223 0.054 0.000 2.240 9 L HA 0.077 4.417 4.340 -0.001 0.000 0.211 9 L C 0.851 177.750 176.870 0.049 0.000 1.106 9 L CA 1.652 56.522 54.840 0.050 0.000 0.793 9 L CB -0.430 41.656 42.059 0.045 0.000 0.927 9 L HN 0.430 nan 8.230 nan 0.000 0.446 10 S N -0.823 114.908 115.700 0.051 0.000 2.632 10 S HA 0.643 5.112 4.470 -0.001 0.000 0.289 10 S C -1.309 173.326 174.600 0.058 0.000 1.115 10 S CA -0.604 57.630 58.200 0.058 0.000 0.889 10 S CB 1.795 65.027 63.200 0.054 0.000 1.116 10 S HN 0.107 nan 8.310 nan 0.000 0.486 11 L N 3.432 124.695 121.223 0.067 0.000 2.676 11 L HA 0.609 4.948 4.340 -0.001 0.000 0.262 11 L C -3.057 173.853 176.870 0.066 0.000 0.965 11 L CA -1.115 53.758 54.840 0.055 0.000 0.920 11 L CB 1.959 44.042 42.059 0.040 0.000 1.260 11 L HN 0.397 nan 8.230 nan 0.000 0.422 12 P HA 0.480 nan 4.420 nan 0.000 0.295 12 P C -1.155 176.179 177.300 0.056 0.000 1.354 12 P CA -0.357 62.790 63.100 0.079 0.000 0.814 12 P CB 1.389 33.140 31.700 0.084 0.000 0.935 13 V N 0.676 120.621 119.914 0.051 0.000 2.769 13 V HA 0.662 4.781 4.120 -0.001 0.000 0.312 13 V C -0.173 175.935 176.094 0.022 0.000 1.061 13 V CA -0.815 61.498 62.300 0.023 0.000 0.931 13 V CB 2.164 33.986 31.823 -0.003 0.000 1.010 13 V HN 0.245 nan 8.190 nan 0.000 0.433 14 S N 4.673 120.378 115.700 0.007 0.000 2.513 14 S HA 0.464 4.933 4.470 -0.001 0.000 0.276 14 S C -0.107 174.483 174.600 -0.018 0.000 1.254 14 S CA -0.481 57.718 58.200 -0.001 0.000 1.053 14 S CB 1.070 64.270 63.200 0.000 0.000 0.958 14 S HN 0.811 nan 8.310 nan 0.000 0.491 15 L N 3.485 124.692 121.223 -0.026 0.000 2.706 15 L HA 0.040 4.379 4.340 -0.001 0.000 0.282 15 L C 1.436 178.287 176.870 -0.032 0.000 1.219 15 L CA 2.082 56.903 54.840 -0.032 0.000 0.935 15 L CB -0.898 41.136 42.059 -0.041 0.000 1.204 15 L HN 1.121 nan 8.230 nan 0.000 0.491 16 G N 3.403 112.181 108.800 -0.038 0.000 2.254 16 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 16 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 16 G C 0.366 175.236 174.900 -0.049 0.000 1.003 16 G CA 0.249 45.325 45.100 -0.041 0.000 0.622 16 G HN 0.591 nan 8.290 nan 0.000 0.507 17 D N 0.263 120.636 120.400 -0.046 0.000 2.356 17 D HA 0.506 5.146 4.640 -0.001 0.000 0.258 17 D C 0.710 176.966 176.300 -0.073 0.000 1.279 17 D CA 0.262 54.232 54.000 -0.050 0.000 1.016 17 D CB 0.238 41.016 40.800 -0.037 0.000 1.107 17 D HN 0.397 nan 8.370 nan 0.000 0.544 18 Q N -0.378 119.378 119.800 -0.074 0.000 2.312 18 Q HA 0.637 4.977 4.340 -0.001 0.000 0.263 18 Q C -1.781 174.158 176.000 -0.103 0.000 0.995 18 Q CA -0.926 54.817 55.803 -0.101 0.000 0.853 18 Q CB 1.628 30.311 28.738 -0.090 0.000 1.300 18 Q HN 0.466 nan 8.270 nan 0.000 0.448 19 A N 2.305 125.039 122.820 -0.142 0.000 2.350 19 A HA 0.692 5.011 4.320 -0.001 0.000 0.324 19 A C -1.117 176.365 177.584 -0.170 0.000 1.118 19 A CA -0.508 51.443 52.037 -0.143 0.000 0.783 19 A CB 2.021 20.921 19.000 -0.166 0.000 1.236 19 A HN 0.575 nan 8.150 nan 0.000 0.457 20 S N 1.506 117.126 115.700 -0.134 0.000 2.536 20 S HA 0.820 5.289 4.470 -0.001 0.000 0.287 20 S C -1.007 173.528 174.600 -0.109 0.000 1.101 20 S CA -0.484 57.637 58.200 -0.132 0.000 0.950 20 S CB 0.480 63.629 63.200 -0.084 0.000 1.056 20 S HN 0.585 nan 8.310 nan 0.000 0.481 21 I N 2.380 122.874 120.570 -0.128 0.000 2.769 21 I HA 0.436 4.605 4.170 -0.001 0.000 0.298 21 I C -0.426 175.740 176.117 0.082 0.000 1.128 21 I CA -0.665 60.613 61.300 -0.037 0.000 1.031 21 I CB 2.614 40.569 38.000 -0.076 0.000 1.235 21 I HN 0.476 nan 8.210 nan 0.000 0.423 22 S N 2.720 118.532 115.700 0.185 0.000 2.532 22 S HA 0.524 4.993 4.470 -0.001 0.000 0.301 22 S C -1.269 173.538 174.600 0.346 0.000 1.083 22 S CA -0.512 57.848 58.200 0.266 0.000 1.025 22 S CB 1.971 65.266 63.200 0.159 0.000 1.056 22 S HN 0.697 nan 8.310 nan 0.000 0.494 23 c N 4.664 123.493 118.600 0.381 0.000 2.478 23 c HA 0.604 5.173 4.570 -0.001 0.000 0.334 23 c C -1.072 173.154 174.090 0.227 0.000 1.106 23 c CA -0.689 55.788 56.329 0.247 0.000 1.363 23 c CB -0.274 42.279 42.510 0.071 0.000 1.941 23 c HN 0.785 nan 8.230 nan 0.000 0.436 24 R N 3.827 124.421 120.500 0.158 0.000 2.295 24 R HA 0.476 4.816 4.340 -0.001 0.000 0.324 24 R C 0.353 176.712 176.300 0.098 0.000 0.968 24 R CA 0.008 56.194 56.100 0.143 0.000 0.837 24 R CB 1.996 32.359 30.300 0.105 0.000 1.133 24 R HN 0.935 nan 8.270 nan 0.000 0.450 25 S N 0.282 116.045 115.700 0.105 0.000 2.669 25 S HA 0.111 4.580 4.470 -0.001 0.000 0.270 25 S C 1.281 175.910 174.600 0.048 0.000 1.225 25 S CA -0.273 57.956 58.200 0.048 0.000 0.991 25 S CB 1.396 64.613 63.200 0.030 0.000 0.987 25 S HN 0.584 nan 8.310 nan 0.000 0.552 26 S N -0.045 115.673 115.700 0.030 0.000 2.446 26 S HA 0.030 4.500 4.470 -0.001 0.000 0.225 26 S C 0.860 175.485 174.600 0.041 0.000 1.016 26 S CA 0.505 58.726 58.200 0.034 0.000 0.943 26 S CB -0.689 62.528 63.200 0.028 0.000 0.786 26 S HN 0.960 nan 8.310 nan 0.000 0.508 27 Q N 1.188 121.017 119.800 0.048 0.000 2.576 27 Q HA 0.262 4.601 4.340 -0.001 0.000 0.418 27 Q C -1.282 174.762 176.000 0.074 0.000 0.610 27 Q CA -0.964 54.877 55.803 0.064 0.000 0.943 27 Q CB -0.334 28.454 28.738 0.084 0.000 1.415 27 Q HN 0.286 nan 8.270 nan 0.000 0.329 28 N N 1.265 120.072 118.700 0.179 0.000 2.217 28 N HA 0.113 4.853 4.740 -0.001 0.000 0.268 28 N C 0.704 176.364 175.510 0.249 0.000 1.290 28 N CA 1.683 54.854 53.050 0.200 0.000 0.831 28 N CB 0.640 39.236 38.487 0.181 0.000 1.057 28 N HN 0.949 nan 8.380 nan 0.000 0.481 29 G N 2.307 111.176 108.800 0.116 0.000 3.110 29 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.238 29 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.238 29 G C -0.324 174.564 174.900 -0.020 0.000 1.647 29 G CA 0.309 45.435 45.100 0.043 0.000 1.146 29 G HN 0.922 nan 8.290 nan 0.000 0.545 30 N N -0.464 118.161 118.700 -0.125 0.000 3.664 30 N HA 0.589 5.328 4.740 -0.001 0.000 0.334 30 N C -0.573 174.790 175.510 -0.244 0.000 1.536 30 N CA 0.717 53.662 53.050 -0.176 0.000 0.649 30 N CB 0.619 38.974 38.487 -0.219 0.000 3.017 30 N HN 1.445 nan 8.380 nan 0.000 0.574 31 T N -1.700 112.674 114.554 -0.300 0.000 2.840 31 T HA 0.509 4.859 4.350 -0.001 0.000 0.287 31 T C -1.688 172.813 174.700 -0.332 0.000 0.991 31 T CA -0.536 61.422 62.100 -0.237 0.000 0.964 31 T CB 0.046 68.908 68.868 -0.010 0.000 0.954 31 T HN 0.309 nan 8.240 nan 0.000 0.438 32 Y N 4.408 124.674 120.300 -0.057 0.000 2.676 32 Y HA 0.497 5.047 4.550 -0.000 0.000 0.338 32 Y C 0.102 175.884 175.900 -0.197 0.000 1.057 32 Y CA -1.579 56.472 58.100 -0.080 0.000 1.314 32 Y CB 0.601 39.032 38.460 -0.049 0.000 1.164 32 Y HN 0.498 nan 8.280 nan 0.000 0.509 33 L N 4.247 125.383 121.223 -0.145 0.000 2.342 33 L HA 0.551 4.891 4.340 -0.001 0.000 0.276 33 L C -0.841 175.867 176.870 -0.271 0.000 0.997 33 L CA -0.548 54.054 54.840 -0.396 0.000 0.838 33 L CB 1.109 42.624 42.059 -0.906 0.000 1.224 33 L HN 0.543 nan 8.230 nan 0.000 0.416 34 E N 3.751 123.818 120.200 -0.221 0.000 2.232 34 E HA 0.499 4.849 4.350 -0.001 0.000 0.264 34 E C -1.674 174.677 176.600 -0.414 0.000 0.973 34 E CA -0.017 56.254 56.400 -0.215 0.000 0.849 34 E CB 1.503 31.098 29.700 -0.176 0.000 1.198 34 E HN 0.465 nan 8.360 nan 0.000 0.407 35 W N 1.251 122.412 121.300 -0.231 0.000 2.475 35 W HA 0.412 5.071 4.660 -0.001 0.000 0.320 35 W C -1.146 175.229 176.519 -0.240 0.000 1.022 35 W CA -0.466 56.840 57.345 -0.064 0.000 1.240 35 W CB 0.850 30.345 29.460 0.058 0.000 1.328 35 W HN 0.432 nan 8.180 nan 0.000 0.439 36 Y N 3.214 123.783 120.300 0.448 0.000 2.509 36 Y HA 0.683 5.232 4.550 -0.001 0.000 0.341 36 Y C -0.402 175.705 175.900 0.346 0.000 1.038 36 Y CA -1.399 56.883 58.100 0.303 0.000 1.089 36 Y CB 1.755 40.348 38.460 0.222 0.000 1.241 36 Y HN 0.187 nan 8.280 nan 0.000 0.468 37 L N 2.744 124.150 121.223 0.305 0.000 2.409 37 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 37 L C -1.191 175.685 176.870 0.011 0.000 0.980 37 L CA -0.596 54.267 54.840 0.037 0.000 0.826 37 L CB 2.004 43.954 42.059 -0.181 0.000 1.268 37 L HN 0.722 nan 8.230 nan 0.000 0.407 38 Q N 4.136 123.941 119.800 0.009 0.000 2.333 38 Q HA 0.472 4.811 4.340 -0.001 0.000 0.265 38 Q C -1.233 174.742 176.000 -0.043 0.000 0.989 38 Q CA -0.629 55.181 55.803 0.013 0.000 0.842 38 Q CB 1.241 30.032 28.738 0.088 0.000 1.262 38 Q HN 0.654 nan 8.270 nan 0.000 0.451 39 K N 4.511 124.888 120.400 -0.039 0.000 2.138 39 K HA 0.410 4.730 4.320 -0.001 0.000 0.263 39 K C -2.494 174.098 176.600 -0.014 0.000 0.965 39 K CA -2.064 54.203 56.287 -0.032 0.000 0.868 39 K CB 1.253 33.738 32.500 -0.024 0.000 1.083 39 K HN 0.455 nan 8.250 nan 0.000 0.443 40 P HA -0.182 nan 4.420 nan 0.000 0.255 40 P C 0.567 177.864 177.300 -0.006 0.000 1.151 40 P CA 1.465 64.565 63.100 -0.000 0.000 0.767 40 P CB 0.089 31.790 31.700 0.001 0.000 0.736 41 G N 1.896 110.692 108.800 -0.007 0.000 2.184 41 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.264 41 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.264 41 G C 0.258 175.147 174.900 -0.018 0.000 0.975 41 G CA -0.070 45.023 45.100 -0.012 0.000 0.642 41 G HN 0.555 nan 8.290 nan 0.000 0.536 42 Q N -0.310 119.479 119.800 -0.019 0.000 2.293 42 Q HA 0.692 5.032 4.340 -0.001 0.000 0.216 42 Q C -0.029 175.950 176.000 -0.035 0.000 1.003 42 Q CA -0.425 55.364 55.803 -0.023 0.000 0.995 42 Q CB 1.310 30.037 28.738 -0.017 0.000 1.172 42 Q HN 0.260 nan 8.270 nan 0.000 0.518 43 S N 0.902 116.578 115.700 -0.040 0.000 2.687 43 S HA 0.472 4.942 4.470 -0.001 0.000 0.283 43 S C -2.363 172.203 174.600 -0.058 0.000 1.170 43 S CA -1.125 57.038 58.200 -0.062 0.000 1.008 43 S CB 1.015 64.175 63.200 -0.066 0.000 1.026 43 S HN 0.330 nan 8.310 nan 0.000 0.541 44 P HA 0.255 nan 4.420 nan 0.000 0.269 44 P C -0.782 176.513 177.300 -0.008 0.000 1.215 44 P CA -0.178 62.886 63.100 -0.060 0.000 0.780 44 P CB 0.438 32.031 31.700 -0.179 0.000 0.898 45 K N 1.368 121.820 120.400 0.086 0.000 2.498 45 K HA 0.390 4.709 4.320 -0.001 0.000 0.254 45 K C -0.889 175.835 176.600 0.207 0.000 0.933 45 K CA -1.068 55.280 56.287 0.101 0.000 0.806 45 K CB 1.984 34.517 32.500 0.054 0.000 1.301 45 K HN 0.268 nan 8.250 nan 0.000 0.432 46 L N 2.830 124.124 121.223 0.118 0.000 2.456 46 L HA 0.166 4.505 4.340 -0.001 0.000 0.272 46 L C 0.388 177.241 176.870 -0.029 0.000 1.189 46 L CA 0.688 55.494 54.840 -0.057 0.000 0.846 46 L CB 0.132 41.969 42.059 -0.369 0.000 1.111 46 L HN 0.757 nan 8.230 nan 0.000 0.475 47 L N 3.872 125.072 121.223 -0.039 0.000 2.691 47 L HA 0.341 4.681 4.340 -0.001 0.000 0.185 47 L C -0.445 176.519 176.870 0.157 0.000 1.081 47 L CA -0.234 54.640 54.840 0.056 0.000 0.865 47 L CB 0.346 42.419 42.059 0.025 0.000 1.370 47 L HN 0.389 nan 8.230 nan 0.000 0.488 48 I N 0.184 120.848 120.570 0.157 0.000 2.466 48 I HA 0.189 4.359 4.170 -0.001 0.000 0.289 48 I C 0.122 176.353 176.117 0.190 0.000 1.026 48 I CA -0.672 60.758 61.300 0.216 0.000 1.078 48 I CB 1.297 39.462 38.000 0.275 0.000 1.249 48 I HN 0.141 nan 8.210 nan 0.000 0.429 49 Y N 5.366 125.702 120.300 0.060 0.000 2.280 49 Y HA 0.269 4.818 4.550 -0.000 0.000 0.267 49 Y C 2.164 178.113 175.900 0.081 0.000 1.070 49 Y CA 0.474 58.592 58.100 0.030 0.000 1.079 49 Y CB -1.126 37.367 38.460 0.056 0.000 1.026 49 Y HN 0.287 nan 8.280 nan 0.000 0.479 50 K N 0.114 120.518 120.400 0.006 0.000 2.000 50 K HA -0.123 4.196 4.320 -0.001 0.000 0.218 50 K C 1.315 177.922 176.600 0.011 0.000 1.053 50 K CA 3.511 59.819 56.287 0.035 0.000 0.946 50 K CB -0.453 32.010 32.500 -0.062 0.000 0.723 50 K HN 0.609 nan 8.250 nan 0.000 0.446 51 V N -6.371 113.548 119.914 0.009 0.000 3.091 51 V HA 0.087 4.207 4.120 -0.001 0.000 0.245 51 V C 0.773 176.970 176.094 0.171 0.000 1.769 51 V CA 0.347 62.734 62.300 0.145 0.000 0.989 51 V CB 0.365 32.312 31.823 0.208 0.000 0.961 51 V HN 0.261 nan 8.190 nan 0.000 0.382 52 S N -0.929 114.794 115.700 0.040 0.000 2.728 52 S HA 0.291 4.761 4.470 -0.001 0.000 0.257 52 S C 0.258 174.817 174.600 -0.068 0.000 1.060 52 S CA -0.157 58.058 58.200 0.024 0.000 1.126 52 S CB -0.253 62.957 63.200 0.016 0.000 1.099 52 S HN 0.406 nan 8.310 nan 0.000 0.617 53 N N 3.390 121.946 118.700 -0.239 0.000 2.416 53 N HA 0.099 4.839 4.740 -0.001 0.000 0.265 53 N C -0.411 174.902 175.510 -0.328 0.000 1.195 53 N CA 0.186 52.919 53.050 -0.528 0.000 0.943 53 N CB 0.737 38.406 38.487 -1.363 0.000 1.115 53 N HN 0.471 nan 8.380 nan 0.000 0.481 54 R N 3.409 123.899 120.500 -0.016 0.000 2.216 54 R HA 0.116 4.456 4.340 -0.001 0.000 0.332 54 R C -0.010 176.527 176.300 0.395 0.000 1.056 54 R CA -0.496 55.714 56.100 0.183 0.000 0.901 54 R CB 0.245 30.619 30.300 0.124 0.000 1.039 54 R HN 0.277 nan 8.270 nan 0.000 0.456 55 F N 3.153 123.287 119.950 0.308 0.000 2.527 55 F HA -0.015 4.511 4.527 -0.001 0.000 0.316 55 F C 1.524 177.391 175.800 0.111 0.000 1.258 55 F CA 1.048 59.183 58.000 0.226 0.000 1.314 55 F CB 0.635 39.698 39.000 0.106 0.000 1.200 55 F HN 0.754 nan 8.300 nan 0.000 0.577 56 S N 1.985 117.020 115.700 -1.109 0.000 3.058 56 S HA -0.236 4.234 4.470 -0.001 0.000 0.527 56 S C 1.660 176.053 174.600 -0.345 0.000 1.012 56 S CA 1.597 59.311 58.200 -0.811 0.000 3.254 56 S CB -1.400 61.072 63.200 -1.213 0.000 2.205 56 S HN 1.148 nan 8.310 nan 0.000 0.334 57 G N 0.743 109.375 108.800 -0.280 0.000 3.158 57 G HA2 0.218 4.178 3.960 -0.001 0.000 0.204 57 G HA3 0.218 4.178 3.960 -0.001 0.000 0.204 57 G C -0.023 174.857 174.900 -0.033 0.000 1.226 57 G CA 0.220 45.257 45.100 -0.104 0.000 1.039 57 G HN 0.486 nan 8.290 nan 0.000 0.496 58 V N 1.186 121.087 119.914 -0.021 0.000 2.461 58 V HA 0.193 4.313 4.120 -0.001 0.000 0.275 58 V C -1.475 174.664 176.094 0.075 0.000 1.047 58 V CA -1.614 60.688 62.300 0.003 0.000 0.955 58 V CB 1.535 33.365 31.823 0.012 0.000 0.988 58 V HN 0.112 nan 8.190 nan 0.000 0.471 59 P HA 0.046 nan 4.420 nan 0.000 0.272 59 P C 0.041 177.502 177.300 0.269 0.000 1.243 59 P CA -0.093 63.145 63.100 0.231 0.000 0.803 59 P CB 0.420 32.329 31.700 0.348 0.000 0.974 60 D N -1.335 119.165 120.400 0.167 0.000 2.339 60 D HA -0.011 4.628 4.640 -0.001 0.000 0.217 60 D C 1.150 177.492 176.300 0.071 0.000 1.050 60 D CA 0.301 54.371 54.000 0.117 0.000 0.856 60 D CB -0.395 40.439 40.800 0.057 0.000 0.922 60 D HN 0.204 nan 8.370 nan 0.000 0.518 61 R N -0.235 120.280 120.500 0.026 0.000 2.237 61 R HA 0.066 4.406 4.340 -0.001 0.000 0.219 61 R C -0.174 175.915 176.300 -0.352 0.000 1.080 61 R CA 0.425 56.392 56.100 -0.221 0.000 0.995 61 R CB -0.228 29.831 30.300 -0.402 0.000 0.875 61 R HN 0.205 nan 8.270 nan 0.000 0.462 62 F N 0.730 120.657 119.950 -0.039 0.000 2.404 62 F HA 0.239 4.766 4.527 -0.000 0.000 0.339 62 F C 0.533 176.290 175.800 -0.072 0.000 1.105 62 F CA -0.781 57.175 58.000 -0.072 0.000 1.087 62 F CB 1.568 40.549 39.000 -0.032 0.000 1.143 62 F HN -0.182 nan 8.300 nan 0.000 0.491 63 S N 1.183 116.898 115.700 0.024 0.000 2.614 63 S HA 0.788 5.257 4.470 -0.001 0.000 0.275 63 S C -0.612 173.956 174.600 -0.054 0.000 1.161 63 S CA -0.828 57.370 58.200 -0.003 0.000 0.969 63 S CB 1.256 64.440 63.200 -0.026 0.000 1.059 63 S HN 0.959 nan 8.310 nan 0.000 0.482 64 G N 1.354 110.161 108.800 0.012 0.000 2.451 64 G HA2 0.738 4.698 3.960 -0.001 0.000 0.303 64 G HA3 0.738 4.698 3.960 -0.001 0.000 0.303 64 G C -0.416 174.558 174.900 0.123 0.000 1.166 64 G CA -0.355 44.796 45.100 0.085 0.000 0.884 64 G HN 1.807 nan 8.290 nan 0.000 0.514 65 S N -1.358 114.471 115.700 0.215 0.000 2.611 65 S HA 0.847 5.316 4.470 -0.001 0.000 0.270 65 S C -0.258 174.419 174.600 0.128 0.000 1.131 65 S CA -0.003 58.278 58.200 0.136 0.000 0.826 65 S CB 1.306 64.531 63.200 0.041 0.000 1.095 65 S HN 2.650 nan 8.310 nan 0.000 0.461 66 G N 0.002 108.759 108.800 -0.072 0.000 2.515 66 G HA2 0.425 4.385 3.960 -0.001 0.000 0.686 66 G HA3 0.425 4.385 3.960 -0.001 0.000 0.686 66 G C -0.772 173.693 174.900 -0.725 0.000 1.274 66 G CA -0.282 44.578 45.100 -0.399 0.000 0.874 66 G HN 1.633 nan 8.290 nan 0.000 0.631 67 S N -1.185 113.982 115.700 -0.888 0.000 2.588 67 S HA 0.865 5.334 4.470 -0.001 0.000 0.269 67 S C 1.101 175.447 174.600 -0.424 0.000 1.157 67 S CA 1.102 58.940 58.200 -0.603 0.000 0.824 67 S CB 1.261 64.339 63.200 -0.203 0.000 1.126 67 S HN 2.845 nan 8.310 nan 0.000 0.464 68 G N 1.549 110.301 108.800 -0.079 0.000 5.266 68 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.262 68 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.262 68 G C 0.702 175.669 174.900 0.113 0.000 1.359 68 G CA 1.987 47.099 45.100 0.020 0.000 0.955 68 G HN 1.760 nan 8.290 nan 0.000 0.754 69 T N -3.049 111.521 114.554 0.028 0.000 3.252 69 T HA 0.393 4.742 4.350 -0.001 0.000 0.295 69 T C -0.295 174.473 174.700 0.114 0.000 0.897 69 T CA 0.986 63.169 62.100 0.138 0.000 0.905 69 T CB 0.893 69.804 68.868 0.073 0.000 1.202 69 T HN 0.796 nan 8.240 nan 0.000 0.592 70 D N 0.393 120.707 120.400 -0.143 0.000 2.593 70 D HA 0.527 5.166 4.640 -0.001 0.000 0.251 70 D C -1.568 174.489 176.300 -0.405 0.000 1.140 70 D CA -0.361 53.572 54.000 -0.110 0.000 0.855 70 D CB 1.337 42.076 40.800 -0.101 0.000 1.267 70 D HN 0.100 nan 8.370 nan 0.000 0.532 71 F N 0.877 120.899 119.950 0.119 0.000 2.576 71 F HA 0.457 4.984 4.527 -0.000 0.000 0.313 71 F C 0.355 176.346 175.800 0.319 0.000 1.078 71 F CA -0.554 57.573 58.000 0.210 0.000 0.921 71 F CB 2.658 41.791 39.000 0.222 0.000 1.232 71 F HN 0.017 nan 8.300 nan 0.000 0.459 72 T N 2.994 117.818 114.554 0.449 0.000 2.916 72 T HA 0.546 4.895 4.350 -0.001 0.000 0.298 72 T C -1.803 172.874 174.700 -0.038 0.000 1.031 72 T CA -0.461 61.778 62.100 0.231 0.000 0.993 72 T CB 1.823 70.734 68.868 0.072 0.000 1.045 72 T HN 0.426 nan 8.240 nan 0.000 0.454 73 L N 3.672 124.608 121.223 -0.478 0.000 2.313 73 L HA 0.652 4.992 4.340 -0.001 0.000 0.283 73 L C -0.815 175.770 176.870 -0.475 0.000 1.013 73 L CA -0.188 54.140 54.840 -0.853 0.000 0.816 73 L CB 0.700 41.688 42.059 -1.785 0.000 1.236 73 L HN 0.504 nan 8.230 nan 0.000 0.419 74 K N 6.196 126.395 120.400 -0.336 0.000 2.324 74 K HA 0.626 4.946 4.320 -0.001 0.000 0.253 74 K C -1.253 175.169 176.600 -0.297 0.000 0.932 74 K CA -0.514 55.615 56.287 -0.264 0.000 0.799 74 K CB 2.348 34.742 32.500 -0.177 0.000 1.154 74 K HN 0.512 nan 8.250 nan 0.000 0.425 75 I N 2.577 122.945 120.570 -0.337 0.000 2.420 75 I HA 0.104 4.274 4.170 -0.001 0.000 0.282 75 I C -0.182 175.739 176.117 -0.327 0.000 1.019 75 I CA -0.590 60.431 61.300 -0.465 0.000 1.130 75 I CB 1.694 39.361 38.000 -0.555 0.000 1.262 75 I HN 0.602 nan 8.210 nan 0.000 0.454 76 S N 5.727 121.256 115.700 -0.286 0.000 2.537 76 S HA 0.556 5.026 4.470 -0.001 0.000 0.275 76 S C 0.241 174.727 174.600 -0.189 0.000 1.272 76 S CA -0.635 57.450 58.200 -0.191 0.000 1.050 76 S CB 1.043 64.158 63.200 -0.142 0.000 0.961 76 S HN 0.716 nan 8.310 nan 0.000 0.496 77 R N 0.282 120.699 120.500 -0.138 0.000 2.983 77 R HA -0.090 4.250 4.340 -0.001 0.000 0.272 77 R C -0.608 175.616 176.300 -0.127 0.000 0.926 77 R CA 0.153 56.187 56.100 -0.110 0.000 0.667 77 R CB -2.349 27.896 30.300 -0.092 0.000 1.540 77 R HN 0.576 nan 8.270 nan 0.000 0.467 78 V N 1.526 121.370 119.914 -0.116 0.000 3.096 78 V HA 0.176 4.296 4.120 -0.001 0.000 0.306 78 V C 0.991 177.056 176.094 -0.049 0.000 1.088 78 V CA 0.768 63.010 62.300 -0.096 0.000 1.129 78 V CB 1.256 33.036 31.823 -0.071 0.000 1.014 78 V HN 0.632 nan 8.190 nan 0.000 0.486 79 E N 1.617 121.808 120.200 -0.015 0.000 2.447 79 E HA 0.612 4.961 4.350 -0.001 0.000 0.279 79 E C 0.527 177.139 176.600 0.020 0.000 1.053 79 E CA -0.279 56.120 56.400 -0.001 0.000 0.840 79 E CB 1.390 31.091 29.700 0.001 0.000 1.409 79 E HN 0.496 nan 8.360 nan 0.000 0.461 80 A N 0.748 123.571 122.820 0.005 0.000 1.929 80 A HA -0.336 3.983 4.320 -0.001 0.000 0.221 80 A C 2.001 179.601 177.584 0.027 0.000 1.211 80 A CA 2.615 54.652 52.037 0.001 0.000 0.657 80 A CB -1.016 17.975 19.000 -0.015 0.000 0.827 80 A HN 0.705 nan 8.150 nan 0.000 0.462 81 E N 0.594 120.823 120.200 0.048 0.000 2.110 81 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 81 E C 0.873 177.544 176.600 0.118 0.000 0.988 81 E CA 1.309 57.752 56.400 0.071 0.000 0.804 81 E CB -0.316 29.433 29.700 0.081 0.000 0.745 81 E HN 0.607 nan 8.360 nan 0.000 0.458 82 D N 0.316 120.820 120.400 0.173 0.000 2.368 82 D HA -0.071 4.569 4.640 -0.001 0.000 0.250 82 D C 0.384 176.842 176.300 0.264 0.000 1.142 82 D CA 0.150 54.327 54.000 0.294 0.000 0.925 82 D CB -0.407 40.587 40.800 0.324 0.000 0.896 82 D HN 0.253 nan 8.370 nan 0.000 0.525 83 L N 0.407 121.714 121.223 0.141 0.000 2.416 83 L HA 0.402 4.742 4.340 -0.001 0.000 0.272 83 L C 0.785 177.683 176.870 0.047 0.000 1.161 83 L CA 0.413 55.315 54.840 0.104 0.000 0.845 83 L CB 0.486 42.574 42.059 0.049 0.000 1.119 83 L HN 0.240 nan 8.230 nan 0.000 0.464 84 G N 2.956 111.781 108.800 0.041 0.000 2.346 84 G HA2 0.076 4.036 3.960 -0.001 0.000 0.294 84 G HA3 0.076 4.036 3.960 -0.001 0.000 0.294 84 G C -1.766 173.082 174.900 -0.087 0.000 1.294 84 G CA -0.571 44.500 45.100 -0.047 0.000 0.962 84 G HN 0.518 nan 8.290 nan 0.000 0.508 85 V N 0.557 120.394 119.914 -0.128 0.000 2.472 85 V HA 0.639 4.758 4.120 -0.001 0.000 0.290 85 V C -0.661 175.279 176.094 -0.257 0.000 1.037 85 V CA -0.499 61.720 62.300 -0.135 0.000 0.908 85 V CB 1.141 32.888 31.823 -0.127 0.000 0.985 85 V HN 0.589 nan 8.190 nan 0.000 0.454 86 Y N 3.604 123.877 120.300 -0.044 0.000 2.387 86 Y HA 0.684 5.234 4.550 -0.001 0.000 0.336 86 Y C -0.449 175.490 175.900 0.065 0.000 1.067 86 Y CA -0.532 57.654 58.100 0.144 0.000 1.114 86 Y CB 1.538 40.123 38.460 0.209 0.000 1.208 86 Y HN 0.522 nan 8.280 nan 0.000 0.458 87 Y N 0.750 121.373 120.300 0.538 0.000 2.553 87 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 87 Y C -0.332 175.829 175.900 0.435 0.000 1.019 87 Y CA -1.371 57.014 58.100 0.474 0.000 1.032 87 Y CB 1.657 40.379 38.460 0.436 0.000 1.284 87 Y HN 0.727 nan 8.280 nan 0.000 0.466 88 c N 0.507 119.283 118.600 0.293 0.000 2.454 88 c HA 0.858 5.428 4.570 -0.001 0.000 0.336 88 c C -0.974 173.124 174.090 0.013 0.000 1.189 88 c CA -1.250 54.895 56.329 -0.307 0.000 1.877 88 c CB 0.769 42.681 42.510 -0.997 0.000 2.348 88 c HN 0.753 nan 8.230 nan 0.000 0.508 89 F N 2.236 121.985 119.950 -0.335 0.000 2.569 89 F HA 0.586 5.113 4.527 -0.001 0.000 0.312 89 F C -0.676 174.906 175.800 -0.362 0.000 1.109 89 F CA -0.373 57.389 58.000 -0.397 0.000 0.919 89 F CB 1.959 40.738 39.000 -0.369 0.000 1.211 89 F HN 0.854 nan 8.300 nan 0.000 0.446 90 Q N 3.487 122.734 119.800 -0.922 0.000 2.347 90 Q HA 0.628 4.968 4.340 -0.001 0.000 0.262 90 Q C -0.493 175.014 176.000 -0.821 0.000 0.980 90 Q CA -0.587 54.799 55.803 -0.696 0.000 0.867 90 Q CB 1.633 30.043 28.738 -0.546 0.000 1.242 90 Q HN 0.849 nan 8.270 nan 0.000 0.453 91 G N 1.790 110.368 108.800 -0.371 0.000 4.644 91 G HA2 0.316 4.275 3.960 -0.001 0.000 0.307 91 G HA3 0.316 4.275 3.960 -0.001 0.000 0.307 91 G C -0.067 174.847 174.900 0.024 0.000 1.331 91 G CA -0.313 44.680 45.100 -0.178 0.000 1.059 91 G HN 0.598 nan 8.290 nan 0.000 0.590 92 S N -0.762 114.943 115.700 0.009 0.000 2.665 92 S HA 0.221 4.690 4.470 -0.001 0.000 0.240 92 S C 0.383 175.183 174.600 0.335 0.000 1.081 92 S CA 0.072 58.428 58.200 0.261 0.000 0.887 92 S CB 0.281 63.503 63.200 0.037 0.000 0.805 92 S HN 0.587 nan 8.310 nan 0.000 0.486 93 H N 0.992 120.059 119.070 -0.005 0.000 2.495 93 H HA 0.580 5.136 4.556 -0.001 0.000 0.348 93 H C -0.701 174.588 175.328 -0.066 0.000 1.113 93 H CA -1.061 54.963 56.048 -0.039 0.000 1.195 93 H CB 1.909 31.636 29.762 -0.059 0.000 1.521 93 H HN 0.107 nan 8.280 nan 0.000 0.509 94 V N 1.399 121.362 119.914 0.081 0.000 2.427 94 V HA 0.392 4.511 4.120 -0.001 0.000 0.286 94 V C -1.803 174.300 176.094 0.013 0.000 1.034 94 V CA -1.801 60.514 62.300 0.025 0.000 0.893 94 V CB 0.881 32.718 31.823 0.023 0.000 0.982 94 V HN 0.682 nan 8.190 nan 0.000 0.452 95 P HA 0.261 nan 4.420 nan 0.000 0.268 95 P C -0.487 176.785 177.300 -0.046 0.000 1.208 95 P CA -0.298 62.799 63.100 -0.004 0.000 0.777 95 P CB 0.610 32.312 31.700 0.005 0.000 0.875 96 R N 1.030 121.491 120.500 -0.065 0.000 2.582 96 R HA 0.441 4.781 4.340 -0.001 0.000 0.271 96 R C 0.105 176.255 176.300 -0.250 0.000 1.078 96 R CA -0.042 55.912 56.100 -0.243 0.000 1.127 96 R CB 0.309 30.538 30.300 -0.117 0.000 1.038 96 R HN 0.514 nan 8.270 nan 0.000 0.500 97 T N 1.802 116.043 114.554 -0.522 0.000 2.861 97 T HA 0.486 4.836 4.350 -0.001 0.000 0.287 97 T C -0.742 173.792 174.700 -0.276 0.000 1.003 97 T CA -0.447 61.489 62.100 -0.272 0.000 0.977 97 T CB 1.032 69.781 68.868 -0.197 0.000 0.996 97 T HN 0.206 nan 8.240 nan 0.000 0.448 98 F N 1.719 121.715 119.950 0.078 0.000 2.436 98 F HA 0.611 5.138 4.527 -0.001 0.000 0.340 98 F C 1.103 176.991 175.800 0.146 0.000 1.113 98 F CA -0.582 57.536 58.000 0.197 0.000 1.022 98 F CB 1.329 40.433 39.000 0.174 0.000 1.128 98 F HN 0.764 nan 8.300 nan 0.000 0.466 99 G N 1.556 110.627 108.800 0.452 0.000 2.614 99 G HA2 0.314 4.273 3.960 -0.001 0.000 0.239 99 G HA3 0.314 4.273 3.960 -0.001 0.000 0.239 99 G C 1.059 176.175 174.900 0.361 0.000 1.240 99 G CA -0.119 45.166 45.100 0.309 0.000 0.842 99 G HN 0.951 nan 8.290 nan 0.000 0.584 100 G N -0.365 108.572 108.800 0.227 0.000 2.450 100 G HA2 0.380 4.340 3.960 -0.001 0.000 0.220 100 G HA3 0.380 4.340 3.960 -0.001 0.000 0.220 100 G C 1.047 176.047 174.900 0.167 0.000 1.130 100 G CA 1.054 46.267 45.100 0.188 0.000 0.760 100 G HN 2.120 nan 8.290 nan 0.000 0.557 101 G N -1.810 107.028 108.800 0.062 0.000 3.444 101 G HA2 0.175 4.135 3.960 -0.001 0.000 0.685 101 G HA3 0.175 4.135 3.960 -0.001 0.000 0.685 101 G C -0.523 174.266 174.900 -0.184 0.000 1.145 101 G CA -0.287 44.592 45.100 -0.369 0.000 0.973 101 G HN 0.535 nan 8.290 nan 0.000 0.525 102 T N 3.157 117.636 114.554 -0.125 0.000 2.756 102 T HA 0.512 4.862 4.350 -0.001 0.000 0.290 102 T C 0.641 175.376 174.700 0.059 0.000 0.985 102 T CA -0.438 61.679 62.100 0.030 0.000 0.955 102 T CB 1.503 70.448 68.868 0.128 0.000 0.930 102 T HN 0.776 nan 8.240 nan 0.000 0.451 103 K N 2.875 123.305 120.400 0.050 0.000 2.138 103 K HA 0.596 4.916 4.320 -0.001 0.000 0.251 103 K C -0.986 175.699 176.600 0.142 0.000 1.015 103 K CA -0.718 55.618 56.287 0.081 0.000 0.917 103 K CB 0.497 33.034 32.500 0.062 0.000 1.021 103 K HN 0.379 nan 8.250 nan 0.000 0.485 104 L N 2.624 123.946 121.223 0.164 0.000 2.528 104 L HA 0.322 4.662 4.340 -0.001 0.000 0.267 104 L C -1.715 175.246 176.870 0.151 0.000 0.961 104 L CA -0.105 54.842 54.840 0.178 0.000 0.866 104 L CB 1.635 43.870 42.059 0.294 0.000 1.248 104 L HN 0.828 nan 8.230 nan 0.000 0.404 105 E N 4.895 125.180 120.200 0.141 0.000 2.207 105 E HA 0.656 5.005 4.350 -0.001 0.000 0.270 105 E C -1.294 175.390 176.600 0.141 0.000 0.927 105 E CA -0.631 55.866 56.400 0.162 0.000 0.799 105 E CB 1.995 31.825 29.700 0.217 0.000 1.172 105 E HN 0.597 nan 8.360 nan 0.000 0.404 106 I N 3.628 124.270 120.570 0.120 0.000 2.321 106 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 106 I C 0.019 176.171 176.117 0.060 0.000 0.998 106 I CA -1.014 60.324 61.300 0.064 0.000 1.227 106 I CB 1.098 39.100 38.000 0.004 0.000 1.368 106 I HN 0.585 nan 8.210 nan 0.000 0.466 107 K N 7.711 128.149 120.400 0.063 0.000 2.234 107 K HA 0.605 4.925 4.320 -0.001 0.000 0.282 107 K C -0.640 175.855 176.600 -0.175 0.000 1.039 107 K CA -0.674 55.646 56.287 0.056 0.000 0.928 107 K CB 1.208 33.802 32.500 0.156 0.000 1.039 107 K HN 0.681 nan 8.250 nan 0.000 0.470 108 R N -0.504 119.686 120.500 -0.516 0.000 2.855 108 R HA 0.298 4.637 4.340 -0.001 0.000 0.266 108 R C -0.516 175.612 176.300 -0.288 0.000 1.034 108 R CA -0.969 54.884 56.100 -0.412 0.000 0.944 108 R CB 0.405 30.414 30.300 -0.485 0.000 1.219 108 R HN 0.740 nan 8.270 nan 0.000 0.474 109 T N -1.120 113.364 114.554 -0.116 0.000 2.785 109 T HA 0.072 4.421 4.350 -0.001 0.000 0.341 109 T C 0.594 175.350 174.700 0.094 0.000 1.093 109 T CA -0.587 61.518 62.100 0.007 0.000 1.103 109 T CB 0.401 69.275 68.868 0.010 0.000 1.011 109 T HN 0.304 nan 8.240 nan 0.000 0.549 110 V N 1.959 121.980 119.914 0.178 0.000 2.637 110 V HA 0.513 4.632 4.120 -0.001 0.000 0.296 110 V C 0.770 177.011 176.094 0.244 0.000 1.046 110 V CA 0.047 62.518 62.300 0.286 0.000 1.066 110 V CB 0.213 32.165 31.823 0.214 0.000 0.968 110 V HN 1.256 nan 8.190 nan 0.000 0.483 111 A N 4.477 127.502 122.820 0.341 0.000 2.353 111 A HA 0.845 5.165 4.320 -0.001 0.000 0.299 111 A C -0.046 177.707 177.584 0.281 0.000 1.089 111 A CA -0.257 51.934 52.037 0.257 0.000 0.736 111 A CB 1.284 20.414 19.000 0.216 0.000 1.195 111 A HN 1.228 nan 8.150 nan 0.000 0.447 112 A N 3.954 126.892 122.820 0.197 0.000 2.351 112 A HA 0.767 5.087 4.320 -0.001 0.000 0.257 112 A C -2.326 175.293 177.584 0.058 0.000 1.087 112 A CA -1.398 50.718 52.037 0.131 0.000 0.798 112 A CB -0.128 18.942 19.000 0.116 0.000 1.033 112 A HN 0.608 nan 8.150 nan 0.000 0.488 113 P HA 0.246 nan 4.420 nan 0.000 0.284 113 P C -0.782 176.531 177.300 0.021 0.000 1.253 113 P CA -0.212 62.909 63.100 0.035 0.000 0.800 113 P CB 1.229 32.797 31.700 -0.220 0.000 0.961 114 S N 1.411 117.162 115.700 0.085 0.000 2.422 114 S HA 0.320 4.789 4.470 -0.001 0.000 0.308 114 S C 0.256 174.812 174.600 -0.073 0.000 1.097 114 S CA -0.647 57.542 58.200 -0.018 0.000 1.099 114 S CB 0.530 63.775 63.200 0.074 0.000 0.976 114 S HN 0.204 nan 8.310 nan 0.000 0.471 115 V N 4.425 124.192 119.914 -0.244 0.000 2.509 115 V HA 0.546 4.666 4.120 -0.001 0.000 0.284 115 V C -0.599 175.212 176.094 -0.473 0.000 1.047 115 V CA -0.364 61.812 62.300 -0.207 0.000 0.952 115 V CB 0.245 31.974 31.823 -0.156 0.000 0.988 115 V HN 0.739 nan 8.190 nan 0.000 0.469 116 F N 3.865 123.801 119.950 -0.024 0.000 2.576 116 F HA 0.698 5.224 4.527 -0.001 0.000 0.313 116 F C -0.257 175.439 175.800 -0.173 0.000 1.078 116 F CA -0.679 57.237 58.000 -0.140 0.000 0.921 116 F CB 2.055 40.961 39.000 -0.156 0.000 1.232 116 F HN 0.309 nan 8.300 nan 0.000 0.459 117 I N 2.597 123.083 120.570 -0.140 0.000 2.534 117 I HA 0.510 4.680 4.170 -0.001 0.000 0.288 117 I C -1.836 174.152 176.117 -0.216 0.000 1.077 117 I CA -0.543 60.767 61.300 0.017 0.000 1.051 117 I CB 1.134 39.297 38.000 0.271 0.000 1.234 117 I HN 0.416 nan 8.210 nan 0.000 0.425 118 F N 8.552 128.634 119.950 0.220 0.000 2.444 118 F HA 0.605 5.132 4.527 -0.000 0.000 0.342 118 F C -2.150 173.615 175.800 -0.060 0.000 1.121 118 F CA -2.232 55.789 58.000 0.036 0.000 0.997 118 F CB 1.227 40.244 39.000 0.029 0.000 1.130 118 F HN 0.239 nan 8.300 nan 0.000 0.454 119 P HA 0.217 nan 4.420 nan 0.000 0.278 119 P C -2.696 174.499 177.300 -0.175 0.000 1.258 119 P CA -1.801 61.068 63.100 -0.385 0.000 0.811 119 P CB 0.517 31.681 31.700 -0.893 0.000 1.063 120 P HA -0.009 nan 4.420 nan 0.000 0.268 120 P C 0.361 177.559 177.300 -0.170 0.000 1.204 120 P CA 0.306 63.252 63.100 -0.258 0.000 0.768 120 P CB 0.183 31.589 31.700 -0.490 0.000 0.842 121 S N 2.018 117.645 115.700 -0.122 0.000 2.572 121 S HA -0.006 4.464 4.470 -0.001 0.000 0.267 121 S C 0.911 175.468 174.600 -0.073 0.000 1.361 121 S CA -0.135 58.016 58.200 -0.082 0.000 1.009 121 S CB 0.391 63.547 63.200 -0.073 0.000 0.888 121 S HN 0.428 nan 8.310 nan 0.000 0.553 122 D N 0.664 121.038 120.400 -0.044 0.000 2.137 122 D HA -0.067 4.572 4.640 -0.001 0.000 0.202 122 D C 1.863 178.145 176.300 -0.031 0.000 0.970 122 D CA 1.372 55.355 54.000 -0.027 0.000 0.837 122 D CB -0.364 40.429 40.800 -0.012 0.000 0.981 122 D HN 0.825 nan 8.370 nan 0.000 0.475 123 E N 1.437 121.616 120.200 -0.034 0.000 2.097 123 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 123 E C 1.944 178.519 176.600 -0.041 0.000 1.000 123 E CA 1.388 57.768 56.400 -0.033 0.000 0.804 123 E CB -0.218 29.461 29.700 -0.035 0.000 0.740 123 E HN 0.261 nan 8.360 nan 0.000 0.454 124 Q N -0.529 119.237 119.800 -0.057 0.000 2.311 124 Q HA -0.041 4.299 4.340 -0.001 0.000 0.203 124 Q C 2.065 178.023 176.000 -0.070 0.000 0.954 124 Q CA 0.735 56.497 55.803 -0.068 0.000 0.885 124 Q CB 0.024 28.707 28.738 -0.090 0.000 0.963 124 Q HN 0.404 nan 8.270 nan 0.000 0.471 125 L N 0.222 121.404 121.223 -0.067 0.000 2.179 125 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 125 L C 2.236 179.093 176.870 -0.022 0.000 1.096 125 L CA 0.865 55.674 54.840 -0.052 0.000 0.779 125 L CB -0.139 41.900 42.059 -0.032 0.000 0.922 125 L HN 0.131 nan 8.230 nan 0.000 0.443 126 K N -0.286 120.102 120.400 -0.019 0.000 2.063 126 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 126 K C 2.253 178.845 176.600 -0.013 0.000 1.048 126 K CA 1.622 57.903 56.287 -0.010 0.000 0.928 126 K CB -0.179 32.314 32.500 -0.012 0.000 0.713 126 K HN 0.185 nan 8.250 nan 0.000 0.442 127 S N -0.485 115.202 115.700 -0.022 0.000 2.365 127 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 127 S C 1.558 176.148 174.600 -0.017 0.000 1.039 127 S CA 1.517 59.704 58.200 -0.022 0.000 1.033 127 S CB -0.181 63.001 63.200 -0.031 0.000 0.887 127 S HN 0.659 nan 8.310 nan 0.000 0.447 128 G N -0.429 108.359 108.800 -0.020 0.000 2.173 128 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.142 128 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.142 128 G C 0.011 174.901 174.900 -0.018 0.000 1.019 128 G CA -0.029 45.065 45.100 -0.010 0.000 0.699 128 G HN 0.471 nan 8.290 nan 0.000 0.495 129 T N -0.012 114.517 114.554 -0.041 0.000 2.903 129 T HA 0.805 5.155 4.350 -0.001 0.000 0.299 129 T C -0.614 174.015 174.700 -0.119 0.000 1.093 129 T CA 0.352 62.415 62.100 -0.061 0.000 1.002 129 T CB 2.047 70.883 68.868 -0.053 0.000 1.127 129 T HN 1.471 nan 8.240 nan 0.000 0.488 130 A N 1.424 124.141 122.820 -0.172 0.000 2.356 130 A HA 0.778 5.098 4.320 -0.001 0.000 0.310 130 A C -0.550 176.869 177.584 -0.275 0.000 1.075 130 A CA -0.662 51.183 52.037 -0.320 0.000 0.746 130 A CB 1.365 19.985 19.000 -0.634 0.000 1.221 130 A HN 0.620 nan 8.150 nan 0.000 0.443 131 S N 1.101 116.650 115.700 -0.251 0.000 2.530 131 S HA 0.505 4.975 4.470 -0.001 0.000 0.322 131 S C -0.410 174.087 174.600 -0.172 0.000 1.085 131 S CA -0.428 57.662 58.200 -0.184 0.000 1.096 131 S CB 1.193 64.324 63.200 -0.114 0.000 0.988 131 S HN 0.610 nan 8.310 nan 0.000 0.466 132 V N 4.108 123.900 119.914 -0.202 0.000 2.439 132 V HA 0.489 4.608 4.120 -0.001 0.000 0.282 132 V C -0.125 175.998 176.094 0.048 0.000 1.039 132 V CA -0.584 61.656 62.300 -0.100 0.000 0.913 132 V CB 1.487 33.153 31.823 -0.262 0.000 0.983 132 V HN 0.612 nan 8.190 nan 0.000 0.460 133 V N 4.145 124.247 119.914 0.313 0.000 2.448 133 V HA 0.386 4.506 4.120 -0.001 0.000 0.295 133 V C -0.229 176.266 176.094 0.668 0.000 1.025 133 V CA -0.461 62.108 62.300 0.449 0.000 0.859 133 V CB 1.784 33.782 31.823 0.293 0.000 0.988 133 V HN 1.023 nan 8.190 nan 0.000 0.431 134 c N 6.583 125.570 118.600 0.646 0.000 2.382 134 c HA 0.815 5.384 4.570 -0.001 0.000 0.327 134 c C -0.487 173.803 174.090 0.332 0.000 1.250 134 c CA -0.595 55.980 56.329 0.410 0.000 1.707 134 c CB 0.696 43.229 42.510 0.037 0.000 2.272 134 c HN 0.838 nan 8.230 nan 0.000 0.506 135 L N 6.471 127.900 121.223 0.344 0.000 2.325 135 L HA 0.704 5.043 4.340 -0.001 0.000 0.281 135 L C -1.288 175.766 176.870 0.307 0.000 1.004 135 L CA -0.134 54.916 54.840 0.349 0.000 0.823 135 L CB 1.281 43.617 42.059 0.462 0.000 1.236 135 L HN 0.556 nan 8.230 nan 0.000 0.415 136 L N 5.712 127.093 121.223 0.263 0.000 2.277 136 L HA 0.468 4.808 4.340 -0.001 0.000 0.284 136 L C 0.096 177.207 176.870 0.402 0.000 1.028 136 L CA 0.218 55.213 54.840 0.257 0.000 0.835 136 L CB 0.742 42.887 42.059 0.143 0.000 1.215 136 L HN 0.642 nan 8.230 nan 0.000 0.425 137 N N 2.741 121.662 118.700 0.368 0.000 2.443 137 N HA 0.240 4.980 4.740 -0.001 0.000 0.295 137 N C -0.513 175.146 175.510 0.247 0.000 1.076 137 N CA -0.588 52.641 53.050 0.298 0.000 0.919 137 N CB 0.760 39.434 38.487 0.311 0.000 1.176 137 N HN 0.631 nan 8.380 nan 0.000 0.487 138 N N 1.852 120.609 118.700 0.094 0.000 2.664 138 N HA -0.248 4.492 4.740 -0.001 0.000 0.296 138 N C -1.302 174.263 175.510 0.092 0.000 1.153 138 N CA 0.471 53.528 53.050 0.012 0.000 0.765 138 N CB -0.986 37.525 38.487 0.040 0.000 0.962 138 N HN 0.331 nan 8.380 nan 0.000 0.564 139 F N -0.058 119.938 119.950 0.077 0.000 2.664 139 F HA 0.860 5.387 4.527 -0.001 0.000 0.329 139 F C -0.741 175.199 175.800 0.234 0.000 1.090 139 F CA -1.444 56.576 58.000 0.033 0.000 0.978 139 F CB 1.236 40.100 39.000 -0.227 0.000 1.378 139 F HN 0.092 nan 8.300 nan 0.000 0.495 140 Y N 1.307 121.887 120.300 0.466 0.000 2.521 140 Y HA 0.440 4.990 4.550 -0.001 0.000 0.326 140 Y C -2.963 173.289 175.900 0.586 0.000 1.176 140 Y CA -1.884 56.512 58.100 0.495 0.000 1.079 140 Y CB 1.969 40.593 38.460 0.274 0.000 1.341 140 Y HN 0.577 nan 8.280 nan 0.000 0.456 141 P HA 0.072 nan 4.420 nan 0.000 0.296 141 P C 0.306 177.594 177.300 -0.020 0.000 1.295 141 P CA 0.156 62.818 63.100 -0.729 0.000 0.754 141 P CB 0.952 32.347 31.700 -0.508 0.000 1.311 142 R N -0.427 119.898 120.500 -0.291 0.000 2.090 142 R HA -0.032 4.307 4.340 -0.001 0.000 0.228 142 R C 0.526 176.859 176.300 0.055 0.000 1.110 142 R CA 0.949 56.852 56.100 -0.328 0.000 0.973 142 R CB -0.573 29.275 30.300 -0.753 0.000 0.869 142 R HN 0.555 nan 8.270 nan 0.000 0.440 143 E N 0.938 121.131 120.200 -0.012 0.000 2.465 143 E HA 0.235 4.584 4.350 -0.001 0.000 0.260 143 E C -0.639 175.974 176.600 0.022 0.000 0.980 143 E CA 0.222 56.614 56.400 -0.014 0.000 0.927 143 E CB 0.553 30.212 29.700 -0.068 0.000 0.934 143 E HN 0.225 nan 8.360 nan 0.000 0.459 144 A N 2.980 125.773 122.820 -0.045 0.000 2.518 144 A HA 0.324 4.644 4.320 -0.001 0.000 0.295 144 A C -0.605 176.913 177.584 -0.111 0.000 1.052 144 A CA -0.926 51.036 52.037 -0.124 0.000 0.824 144 A CB 1.107 19.834 19.000 -0.455 0.000 1.325 144 A HN 0.514 nan 8.150 nan 0.000 0.394 145 K N 1.660 121.998 120.400 -0.103 0.000 2.098 145 K HA 0.771 5.091 4.320 -0.001 0.000 0.261 145 K C -1.269 175.258 176.600 -0.121 0.000 0.987 145 K CA -0.357 55.876 56.287 -0.090 0.000 0.916 145 K CB 1.362 33.818 32.500 -0.075 0.000 1.039 145 K HN 0.560 nan 8.250 nan 0.000 0.455 146 V N 3.669 123.513 119.914 -0.117 0.000 2.612 146 V HA 0.246 4.366 4.120 -0.001 0.000 0.301 146 V C -1.172 174.807 176.094 -0.193 0.000 1.059 146 V CA -0.830 61.356 62.300 -0.190 0.000 0.886 146 V CB 1.739 33.443 31.823 -0.199 0.000 1.007 146 V HN 0.832 nan 8.190 nan 0.000 0.426 147 Q N 2.860 122.515 119.800 -0.243 0.000 2.337 147 Q HA 0.475 4.814 4.340 -0.001 0.000 0.270 147 Q C -1.611 174.264 176.000 -0.208 0.000 1.043 147 Q CA -0.541 55.171 55.803 -0.152 0.000 0.794 147 Q CB 2.993 31.689 28.738 -0.070 0.000 1.281 147 Q HN 0.721 nan 8.270 nan 0.000 0.446 148 W N 1.969 123.274 121.300 0.008 0.000 2.438 148 W HA 0.413 5.073 4.660 -0.001 0.000 0.324 148 W C 0.001 176.505 176.519 -0.026 0.000 1.119 148 W CA -0.444 56.908 57.345 0.011 0.000 1.221 148 W CB 1.163 30.648 29.460 0.043 0.000 1.253 148 W HN 0.209 nan 8.180 nan 0.000 0.555 149 K N 2.596 123.138 120.400 0.237 0.000 2.690 149 K HA 0.326 4.645 4.320 -0.001 0.000 0.243 149 K C -1.375 175.194 176.600 -0.052 0.000 0.982 149 K CA -0.707 55.611 56.287 0.050 0.000 0.955 149 K CB 1.734 34.230 32.500 -0.008 0.000 1.185 149 K HN 0.153 nan 8.250 nan 0.000 0.467 150 V N 3.599 123.415 119.914 -0.164 0.000 2.322 150 V HA 0.084 4.204 4.120 -0.001 0.000 0.258 150 V C -0.110 175.717 176.094 -0.445 0.000 1.074 150 V CA -0.284 61.748 62.300 -0.447 0.000 0.909 150 V CB 0.234 31.748 31.823 -0.515 0.000 1.090 150 V HN 0.836 nan 8.190 nan 0.000 0.486 151 D N 4.428 124.609 120.400 -0.366 0.000 2.760 151 D HA -0.174 4.466 4.640 -0.001 0.000 0.244 151 D C 0.921 177.128 176.300 -0.156 0.000 1.096 151 D CA 0.842 54.702 54.000 -0.233 0.000 0.716 151 D CB -1.175 39.506 40.800 -0.197 0.000 1.075 151 D HN 0.809 nan 8.370 nan 0.000 0.434 152 N N -2.864 115.757 118.700 -0.132 0.000 2.857 152 N HA -0.252 4.488 4.740 -0.001 0.000 0.242 152 N C 0.240 175.703 175.510 -0.077 0.000 0.983 152 N CA 1.543 54.541 53.050 -0.086 0.000 0.934 152 N CB -1.057 37.389 38.487 -0.067 0.000 1.115 152 N HN 0.614 nan 8.380 nan 0.000 0.593 153 A N 0.751 123.508 122.820 -0.105 0.000 2.320 153 A HA 0.533 4.853 4.320 -0.001 0.000 0.287 153 A C 0.475 178.027 177.584 -0.053 0.000 1.181 153 A CA -0.428 51.558 52.037 -0.085 0.000 0.831 153 A CB 0.729 19.655 19.000 -0.124 0.000 1.102 153 A HN 0.257 nan 8.150 nan 0.000 0.513 154 L N 1.970 123.179 121.223 -0.023 0.000 2.464 154 L HA 0.299 4.639 4.340 -0.001 0.000 0.264 154 L C 0.114 176.998 176.870 0.024 0.000 1.199 154 L CA 0.812 55.658 54.840 0.010 0.000 0.818 154 L CB 0.566 42.630 42.059 0.008 0.000 1.102 154 L HN 0.732 nan 8.230 nan 0.000 0.473 155 Q N 1.991 121.834 119.800 0.072 0.000 2.458 155 Q HA 0.743 5.083 4.340 -0.001 0.000 0.282 155 Q C -1.211 174.843 176.000 0.090 0.000 1.106 155 Q CA -0.614 55.237 55.803 0.080 0.000 0.814 155 Q CB 1.962 30.773 28.738 0.121 0.000 1.425 155 Q HN 0.769 nan 8.270 nan 0.000 0.437 156 S N -2.633 113.111 115.700 0.072 0.000 2.558 156 S HA 0.545 5.015 4.470 -0.001 0.000 0.277 156 S C 0.199 174.832 174.600 0.055 0.000 1.143 156 S CA 0.009 58.250 58.200 0.069 0.000 0.865 156 S CB 1.221 64.450 63.200 0.048 0.000 1.102 156 S HN 1.177 nan 8.310 nan 0.000 0.454 157 G N 2.151 110.985 108.800 0.057 0.000 2.258 157 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.274 157 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.274 157 G C 0.216 175.138 174.900 0.037 0.000 1.021 157 G CA 0.642 45.768 45.100 0.044 0.000 0.798 157 G HN 1.807 nan 8.290 nan 0.000 0.507 158 N N -1.309 117.416 118.700 0.042 0.000 2.301 158 N HA 0.255 4.995 4.740 -0.001 0.000 0.247 158 N C -0.119 175.392 175.510 0.003 0.000 1.347 158 N CA 0.617 53.677 53.050 0.016 0.000 0.844 158 N CB 0.118 38.609 38.487 0.005 0.000 1.332 158 N HN 0.981 nan 8.380 nan 0.000 0.494 159 S N -0.089 115.642 115.700 0.051 0.000 2.533 159 S HA 0.591 5.061 4.470 -0.001 0.000 0.271 159 S C -1.274 173.398 174.600 0.119 0.000 1.143 159 S CA -0.827 57.425 58.200 0.087 0.000 0.891 159 S CB 2.045 65.359 63.200 0.189 0.000 1.105 159 S HN 0.314 nan 8.310 nan 0.000 0.468 160 Q N 1.099 120.970 119.800 0.119 0.000 2.397 160 Q HA 0.712 5.051 4.340 -0.001 0.000 0.275 160 Q C -1.270 174.806 176.000 0.127 0.000 1.090 160 Q CA -1.045 54.821 55.803 0.106 0.000 0.809 160 Q CB 2.101 30.880 28.738 0.069 0.000 1.362 160 Q HN 0.740 nan 8.270 nan 0.000 0.431 161 E N 0.628 120.895 120.200 0.111 0.000 2.259 161 E HA 0.666 5.016 4.350 -0.001 0.000 0.257 161 E C -1.049 175.607 176.600 0.094 0.000 0.998 161 E CA -1.143 55.326 56.400 0.116 0.000 0.866 161 E CB 2.041 31.807 29.700 0.109 0.000 1.220 161 E HN 0.484 nan 8.360 nan 0.000 0.415 162 S N 0.478 116.239 115.700 0.101 0.000 2.649 162 S HA 0.329 4.798 4.470 -0.001 0.000 0.274 162 S C -1.455 173.206 174.600 0.101 0.000 1.176 162 S CA -0.658 57.594 58.200 0.086 0.000 0.988 162 S CB 0.999 64.242 63.200 0.073 0.000 1.071 162 S HN 0.268 nan 8.310 nan 0.000 0.478 163 V N 4.559 124.530 119.914 0.096 0.000 2.483 163 V HA 0.603 4.722 4.120 -0.001 0.000 0.295 163 V C 1.056 177.212 176.094 0.104 0.000 1.035 163 V CA -0.522 61.846 62.300 0.114 0.000 0.896 163 V CB 1.708 33.595 31.823 0.107 0.000 0.986 163 V HN 1.001 nan 8.190 nan 0.000 0.447 164 T N 1.595 116.213 114.554 0.106 0.000 2.732 164 T HA 0.440 4.790 4.350 -0.001 0.000 0.287 164 T C -0.069 174.710 174.700 0.131 0.000 0.993 164 T CA -0.607 61.542 62.100 0.082 0.000 0.966 164 T CB 0.881 69.772 68.868 0.037 0.000 1.047 164 T HN 0.670 nan 8.240 nan 0.000 0.527 165 E N 0.188 120.437 120.200 0.080 0.000 2.283 165 E HA 0.208 4.558 4.350 -0.001 0.000 0.271 165 E C -0.164 176.420 176.600 -0.026 0.000 1.031 165 E CA -0.706 55.752 56.400 0.096 0.000 0.868 165 E CB 0.942 30.677 29.700 0.058 0.000 1.094 165 E HN 0.679 nan 8.360 nan 0.000 0.401 166 Q N 1.741 121.475 119.800 -0.110 0.000 2.304 166 Q HA -0.139 4.201 4.340 -0.001 0.000 0.315 166 Q C -0.780 175.081 176.000 -0.232 0.000 1.075 166 Q CA 0.377 55.922 55.803 -0.429 0.000 0.988 166 Q CB 0.384 28.928 28.738 -0.323 0.000 1.146 166 Q HN 0.310 nan 8.270 nan 0.000 0.383 167 D N 1.353 121.597 120.400 -0.260 0.000 2.383 167 D HA 0.008 4.647 4.640 -0.001 0.000 0.252 167 D C 0.747 176.980 176.300 -0.111 0.000 1.166 167 D CA 0.499 54.410 54.000 -0.149 0.000 0.879 167 D CB 0.934 41.651 40.800 -0.138 0.000 1.164 167 D HN 0.589 nan 8.370 nan 0.000 0.462 168 S N 3.568 119.228 115.700 -0.067 0.000 2.469 168 S HA -0.173 4.297 4.470 -0.001 0.000 0.238 168 S C 1.522 176.098 174.600 -0.040 0.000 0.998 168 S CA 0.647 58.823 58.200 -0.041 0.000 0.957 168 S CB -0.036 63.153 63.200 -0.020 0.000 0.764 168 S HN 0.529 nan 8.310 nan 0.000 0.514 169 K N 2.014 122.384 120.400 -0.050 0.000 2.035 169 K HA -0.069 4.250 4.320 -0.001 0.000 0.213 169 K C 1.126 177.693 176.600 -0.055 0.000 1.027 169 K CA 1.560 57.821 56.287 -0.043 0.000 0.950 169 K CB -0.417 32.060 32.500 -0.038 0.000 0.790 169 K HN 0.494 nan 8.250 nan 0.000 0.448 170 D N 0.011 120.370 120.400 -0.068 0.000 2.328 170 D HA -0.013 4.627 4.640 -0.001 0.000 0.221 170 D C -0.329 175.896 176.300 -0.124 0.000 1.072 170 D CA 0.480 54.432 54.000 -0.080 0.000 0.850 170 D CB 0.117 40.881 40.800 -0.061 0.000 0.922 170 D HN 0.297 nan 8.370 nan 0.000 0.516 171 S N -1.567 114.046 115.700 -0.144 0.000 3.628 171 S HA -0.220 4.250 4.470 -0.001 0.000 0.373 171 S C 0.378 174.824 174.600 -0.256 0.000 0.968 171 S CA 0.704 58.784 58.200 -0.201 0.000 1.215 171 S CB -3.151 59.943 63.200 -0.177 0.000 0.912 171 S HN 0.770 nan 8.310 nan 0.000 0.495 172 T N -2.255 112.132 114.554 -0.279 0.000 2.883 172 T HA 0.818 5.167 4.350 -0.001 0.000 0.284 172 T C -0.456 173.912 174.700 -0.553 0.000 1.041 172 T CA -0.963 60.986 62.100 -0.252 0.000 1.007 172 T CB 1.056 69.856 68.868 -0.113 0.000 1.220 172 T HN 0.329 nan 8.240 nan 0.000 0.552 173 Y N -0.767 119.308 120.300 -0.376 0.000 2.621 173 Y HA 0.742 5.292 4.550 -0.001 0.000 0.334 173 Y C 0.433 175.852 175.900 -0.801 0.000 1.074 173 Y CA -0.891 56.872 58.100 -0.562 0.000 1.149 173 Y CB 2.520 40.592 38.460 -0.647 0.000 1.302 173 Y HN 0.767 nan 8.280 nan 0.000 0.501 174 S N 1.335 116.868 115.700 -0.279 0.000 2.546 174 S HA 0.677 5.147 4.470 -0.001 0.000 0.274 174 S C -1.825 172.858 174.600 0.137 0.000 1.121 174 S CA -0.733 57.426 58.200 -0.068 0.000 0.887 174 S CB 1.740 64.945 63.200 0.009 0.000 1.094 174 S HN 0.574 nan 8.310 nan 0.000 0.474 175 L N 2.414 123.825 121.223 0.313 0.000 2.409 175 L HA 0.863 5.202 4.340 -0.001 0.000 0.262 175 L C -0.935 176.068 176.870 0.222 0.000 0.992 175 L CA -0.312 54.693 54.840 0.276 0.000 0.817 175 L CB 2.058 44.332 42.059 0.357 0.000 1.350 175 L HN 0.778 nan 8.230 nan 0.000 0.411 176 S N 1.943 117.750 115.700 0.179 0.000 2.521 176 S HA 0.708 5.178 4.470 -0.001 0.000 0.295 176 S C -0.941 173.773 174.600 0.190 0.000 1.098 176 S CA -0.542 57.767 58.200 0.183 0.000 0.999 176 S CB 1.878 65.163 63.200 0.142 0.000 1.034 176 S HN 0.659 nan 8.310 nan 0.000 0.483 177 S N 1.619 117.470 115.700 0.251 0.000 2.500 177 S HA 0.765 5.234 4.470 -0.001 0.000 0.301 177 S C -1.093 173.761 174.600 0.423 0.000 1.092 177 S CA -0.417 57.976 58.200 0.322 0.000 1.030 177 S CB 1.421 64.813 63.200 0.321 0.000 1.031 177 S HN 0.843 nan 8.310 nan 0.000 0.483 178 T N 4.713 119.460 114.554 0.322 0.000 2.906 178 T HA 0.367 4.716 4.350 -0.001 0.000 0.302 178 T C -1.026 173.678 174.700 0.007 0.000 1.002 178 T CA -0.405 61.800 62.100 0.175 0.000 0.988 178 T CB 0.967 69.886 68.868 0.084 0.000 0.972 178 T HN 0.503 nan 8.240 nan 0.000 0.447 179 L N 4.472 125.504 121.223 -0.319 0.000 2.281 179 L HA 0.529 4.869 4.340 -0.001 0.000 0.285 179 L C -0.137 176.537 176.870 -0.327 0.000 1.074 179 L CA 0.356 54.833 54.840 -0.606 0.000 0.817 179 L CB 0.461 41.623 42.059 -1.494 0.000 1.168 179 L HN 0.599 nan 8.230 nan 0.000 0.434 180 T N 6.759 121.200 114.554 -0.189 0.000 2.779 180 T HA 0.694 5.044 4.350 -0.001 0.000 0.280 180 T C -0.316 174.337 174.700 -0.078 0.000 0.987 180 T CA -0.428 61.600 62.100 -0.120 0.000 0.966 180 T CB 0.795 69.622 68.868 -0.069 0.000 0.933 180 T HN 0.461 nan 8.240 nan 0.000 0.442 181 L N 1.800 122.985 121.223 -0.063 0.000 2.415 181 L HA 0.604 4.943 4.340 -0.001 0.000 0.256 181 L C 0.374 177.250 176.870 0.010 0.000 1.010 181 L CA -1.316 53.529 54.840 0.009 0.000 0.826 181 L CB 2.330 44.447 42.059 0.096 0.000 1.405 181 L HN 0.697 nan 8.230 nan 0.000 0.410 182 S N -0.442 115.285 115.700 0.045 0.000 2.576 182 S HA 0.118 4.587 4.470 -0.001 0.000 0.276 182 S C 0.844 175.487 174.600 0.071 0.000 1.339 182 S CA -0.511 57.712 58.200 0.038 0.000 1.039 182 S CB 1.495 64.719 63.200 0.041 0.000 0.902 182 S HN 0.795 nan 8.310 nan 0.000 0.516 183 K N 2.017 122.444 120.400 0.045 0.000 2.144 183 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 183 K C 2.005 178.686 176.600 0.135 0.000 1.047 183 K CA 1.653 57.988 56.287 0.080 0.000 0.927 183 K CB -0.893 31.633 32.500 0.043 0.000 0.716 183 K HN 0.792 nan 8.250 nan 0.000 0.454 184 A N 1.610 124.484 122.820 0.089 0.000 1.827 184 A HA -0.266 4.053 4.320 -0.001 0.000 0.215 184 A C 1.936 179.572 177.584 0.086 0.000 1.212 184 A CA 2.199 54.278 52.037 0.071 0.000 0.624 184 A CB -1.341 17.685 19.000 0.043 0.000 0.853 184 A HN 0.602 nan 8.150 nan 0.000 0.450 185 D N -2.320 118.138 120.400 0.096 0.000 2.239 185 D HA -0.236 4.404 4.640 -0.001 0.000 0.202 185 D C 1.612 178.040 176.300 0.213 0.000 0.993 185 D CA 1.767 55.836 54.000 0.115 0.000 0.874 185 D CB -0.254 40.643 40.800 0.161 0.000 0.922 185 D HN 0.542 nan 8.370 nan 0.000 0.464 186 Y N 1.003 121.382 120.300 0.133 0.000 2.242 186 Y HA -0.074 4.476 4.550 -0.001 0.000 0.291 186 Y C 1.924 177.935 175.900 0.186 0.000 1.137 186 Y CA 1.344 59.569 58.100 0.208 0.000 1.181 186 Y CB 0.011 38.516 38.460 0.076 0.000 0.989 186 Y HN -0.038 nan 8.280 nan 0.000 0.527 187 E N 0.554 120.803 120.200 0.081 0.000 2.150 187 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 187 E C 1.920 178.461 176.600 -0.098 0.000 0.985 187 E CA 1.127 57.513 56.400 -0.023 0.000 0.814 187 E CB -0.342 29.375 29.700 0.028 0.000 0.752 187 E HN 0.512 nan 8.360 nan 0.000 0.466 188 K N 0.519 120.831 120.400 -0.147 0.000 2.442 188 K HA -0.093 4.227 4.320 -0.001 0.000 0.198 188 K C 0.265 176.522 176.600 -0.572 0.000 1.042 188 K CA 0.748 56.830 56.287 -0.342 0.000 0.958 188 K CB 0.210 32.467 32.500 -0.405 0.000 0.766 188 K HN 0.093 nan 8.250 nan 0.000 0.474 189 H N -1.085 117.945 119.070 -0.067 0.000 2.864 189 H HA 0.188 4.744 4.556 -0.001 0.000 0.354 189 H C 0.038 175.265 175.328 -0.169 0.000 1.208 189 H CA -0.617 55.341 56.048 -0.150 0.000 1.191 189 H CB 2.069 31.678 29.762 -0.255 0.000 1.889 189 H HN -0.148 nan 8.280 nan 0.000 0.574 190 K N 0.057 120.407 120.400 -0.084 0.000 2.362 190 K HA 0.196 4.516 4.320 -0.001 0.000 0.203 190 K C -0.448 176.069 176.600 -0.139 0.000 1.198 190 K CA 0.446 56.690 56.287 -0.072 0.000 0.908 190 K CB 0.476 32.951 32.500 -0.042 0.000 1.236 190 K HN 0.238 nan 8.250 nan 0.000 0.487 191 V N 2.961 122.699 119.914 -0.294 0.000 2.370 191 V HA 0.355 4.474 4.120 -0.001 0.000 0.279 191 V C -1.208 174.546 176.094 -0.567 0.000 1.029 191 V CA -0.666 61.449 62.300 -0.308 0.000 0.870 191 V CB 0.763 32.473 31.823 -0.188 0.000 0.984 191 V HN 0.110 nan 8.190 nan 0.000 0.451 192 Y N 3.265 123.311 120.300 -0.424 0.000 2.334 192 Y HA 0.738 5.288 4.550 -0.001 0.000 0.336 192 Y C 0.396 176.132 175.900 -0.274 0.000 0.960 192 Y CA -0.366 57.493 58.100 -0.402 0.000 1.164 192 Y CB 1.860 39.876 38.460 -0.741 0.000 1.155 192 Y HN 0.722 nan 8.280 nan 0.000 0.478 193 A N 1.965 124.839 122.820 0.091 0.000 2.413 193 A HA 0.724 5.044 4.320 -0.001 0.000 0.307 193 A C -1.432 176.209 177.584 0.094 0.000 1.087 193 A CA -0.744 51.340 52.037 0.078 0.000 0.750 193 A CB 1.239 20.229 19.000 -0.016 0.000 1.296 193 A HN 0.823 nan 8.150 nan 0.000 0.423 194 c N 1.492 120.025 118.600 -0.112 0.000 2.322 194 c HA 0.715 5.285 4.570 -0.001 0.000 0.324 194 c C -0.403 173.509 174.090 -0.296 0.000 1.249 194 c CA -0.329 55.719 56.329 -0.469 0.000 1.453 194 c CB -0.137 42.034 42.510 -0.564 0.000 2.145 194 c HN 0.899 nan 8.230 nan 0.000 0.466 195 E N 4.930 124.953 120.200 -0.295 0.000 2.102 195 E HA 0.535 4.884 4.350 -0.001 0.000 0.263 195 E C -1.150 175.333 176.600 -0.196 0.000 0.894 195 E CA -0.311 55.973 56.400 -0.192 0.000 0.746 195 E CB 1.367 30.987 29.700 -0.134 0.000 1.129 195 E HN 0.667 nan 8.360 nan 0.000 0.416 196 V N 3.895 123.705 119.914 -0.172 0.000 2.439 196 V HA 0.325 4.444 4.120 -0.001 0.000 0.282 196 V C 0.112 176.136 176.094 -0.117 0.000 1.039 196 V CA -0.405 61.798 62.300 -0.161 0.000 0.913 196 V CB 1.673 33.395 31.823 -0.169 0.000 0.983 196 V HN 0.683 nan 8.190 nan 0.000 0.460 197 T N 4.237 118.726 114.554 -0.107 0.000 2.792 197 T HA 0.621 4.971 4.350 -0.001 0.000 0.280 197 T C -0.947 173.730 174.700 -0.038 0.000 0.990 197 T CA -0.357 61.700 62.100 -0.072 0.000 0.960 197 T CB 0.947 69.770 68.868 -0.074 0.000 0.939 197 T HN 0.885 nan 8.240 nan 0.000 0.439 198 H N 0.628 119.613 119.070 -0.141 0.000 3.037 198 H HA 0.325 4.881 4.556 -0.001 0.000 0.355 198 H C 0.811 176.088 175.328 -0.085 0.000 1.263 198 H CA -0.615 55.343 56.048 -0.151 0.000 1.129 198 H CB 1.810 31.448 29.762 -0.207 0.000 1.861 198 H HN 0.525 nan 8.280 nan 0.000 0.546 199 Q N 2.014 121.352 119.800 -0.770 0.000 2.135 199 Q HA -0.082 4.258 4.340 -0.001 0.000 0.204 199 Q C 1.368 177.260 176.000 -0.180 0.000 0.981 199 Q CA 1.930 57.480 55.803 -0.421 0.000 0.856 199 Q CB -0.402 28.074 28.738 -0.438 0.000 0.902 199 Q HN 0.902 nan 8.270 nan 0.000 0.425 200 G N 0.524 109.312 108.800 -0.021 0.000 2.625 200 G HA2 0.029 3.989 3.960 -0.001 0.000 0.214 200 G HA3 0.029 3.989 3.960 -0.001 0.000 0.214 200 G C 0.352 175.325 174.900 0.121 0.000 1.132 200 G CA 0.011 45.226 45.100 0.192 0.000 0.782 200 G HN 0.201 nan 8.290 nan 0.000 0.538 201 L N 1.041 122.312 121.223 0.080 0.000 2.295 201 L HA 0.292 4.632 4.340 -0.001 0.000 0.285 201 L C 1.591 178.462 176.870 0.001 0.000 1.035 201 L CA -0.471 54.390 54.840 0.034 0.000 0.806 201 L CB 2.032 44.104 42.059 0.022 0.000 1.214 201 L HN 0.139 nan 8.230 nan 0.000 0.426 202 S N 0.011 115.710 115.700 -0.002 0.000 2.439 202 S HA 0.015 4.485 4.470 -0.001 0.000 0.224 202 S C 0.768 175.357 174.600 -0.018 0.000 1.029 202 S CA 0.042 58.236 58.200 -0.010 0.000 0.946 202 S CB 0.282 63.478 63.200 -0.006 0.000 0.797 202 S HN 0.529 nan 8.310 nan 0.000 0.504 203 S N 2.107 117.796 115.700 -0.019 0.000 2.672 203 S HA 0.606 5.076 4.470 -0.001 0.000 0.291 203 S C -3.095 171.486 174.600 -0.032 0.000 1.145 203 S CA -1.462 56.722 58.200 -0.026 0.000 1.013 203 S CB 0.795 63.981 63.200 -0.023 0.000 1.017 203 S HN 0.080 nan 8.310 nan 0.000 0.487 204 P HA -0.015 nan 4.420 nan 0.000 0.261 204 P C -0.516 176.751 177.300 -0.056 0.000 1.158 204 P CA -0.026 63.044 63.100 -0.051 0.000 0.758 204 P CB 0.204 31.871 31.700 -0.055 0.000 0.763 205 V N 1.695 121.568 119.914 -0.068 0.000 2.617 205 V HA 0.738 4.857 4.120 -0.001 0.000 0.298 205 V C -0.260 175.780 176.094 -0.090 0.000 1.048 205 V CA -0.040 62.215 62.300 -0.075 0.000 0.964 205 V CB 1.973 33.746 31.823 -0.083 0.000 1.004 205 V HN 0.470 nan 8.190 nan 0.000 0.466 206 T N 4.466 118.971 114.554 -0.083 0.000 2.893 206 T HA 0.611 4.961 4.350 -0.001 0.000 0.293 206 T C -0.953 173.704 174.700 -0.071 0.000 1.027 206 T CA -0.750 61.300 62.100 -0.084 0.000 0.988 206 T CB 1.658 70.486 68.868 -0.067 0.000 1.043 206 T HN 0.798 nan 8.240 nan 0.000 0.461 207 K N 2.105 122.467 120.400 -0.064 0.000 2.443 207 K HA 0.804 5.123 4.320 -0.001 0.000 0.252 207 K C -0.676 175.947 176.600 0.038 0.000 0.933 207 K CA -0.723 55.552 56.287 -0.020 0.000 0.792 207 K CB 2.161 34.639 32.500 -0.036 0.000 1.185 207 K HN 0.863 nan 8.250 nan 0.000 0.425 208 S N 0.807 116.557 115.700 0.083 0.000 2.688 208 S HA 0.862 5.332 4.470 -0.001 0.000 0.275 208 S C -1.041 173.690 174.600 0.218 0.000 1.175 208 S CA -0.967 57.283 58.200 0.084 0.000 0.818 208 S CB 1.405 64.602 63.200 -0.006 0.000 1.157 208 S HN 0.522 nan 8.310 nan 0.000 0.482 209 F N -1.534 118.507 119.950 0.152 0.000 2.688 209 F HA 0.587 5.114 4.527 -0.001 0.000 0.308 209 F C -1.845 174.061 175.800 0.176 0.000 1.117 209 F CA -1.053 57.031 58.000 0.140 0.000 0.976 209 F CB 0.849 39.934 39.000 0.141 0.000 1.291 209 F HN 0.639 nan 8.300 nan 0.000 0.439 210 N N 2.788 121.697 118.700 0.349 0.000 2.699 210 N HA 0.587 5.327 4.740 -0.001 0.000 0.232 210 N C -1.201 174.487 175.510 0.296 0.000 1.027 210 N CA -0.648 52.542 53.050 0.233 0.000 0.920 210 N CB 1.144 39.704 38.487 0.122 0.000 1.148 210 N HN 0.471 nan 8.380 nan 0.000 0.509 211 R N 0.943 121.674 120.500 0.385 0.000 2.604 211 R HA 0.642 4.982 4.340 -0.001 0.000 0.261 211 R C -0.785 175.599 176.300 0.141 0.000 1.080 211 R CA -0.238 56.024 56.100 0.270 0.000 0.917 211 R CB 1.736 32.212 30.300 0.293 0.000 1.252 211 R HN 0.590 nan 8.270 nan 0.000 0.456 272 I N 1.422 121.994 120.570 0.003 0.000 3.762 272 I HA 0.539 4.708 4.170 -0.001 0.000 0.333 272 I C -0.542 175.492 176.117 -0.137 0.000 1.566 272 I CA -0.549 60.607 61.300 -0.240 0.000 1.129 272 I CB 0.830 38.673 38.000 -0.261 0.000 1.218 272 I HN 0.259 nan 8.210 nan 0.000 0.456 273 V N 3.354 123.283 119.914 0.025 0.000 2.352 273 V HA 0.029 4.148 4.120 -0.001 0.000 0.253 273 V C 0.808 176.993 176.094 0.152 0.000 1.083 273 V CA -0.237 62.102 62.300 0.064 0.000 0.993 273 V CB -0.590 31.273 31.823 0.068 0.000 1.111 273 V HN 0.429 nan 8.190 nan 0.000 0.490 274 H N 6.233 125.331 119.070 0.046 0.000 3.342 274 H HA -0.005 4.551 4.556 -0.001 0.000 0.233 274 H C 1.097 176.493 175.328 0.113 0.000 0.967 274 H CA 0.602 56.747 56.048 0.162 0.000 1.404 274 H CB -0.172 29.702 29.762 0.187 0.000 1.560 274 H HN 0.973 nan 8.280 nan 0.000 0.510 275 S N 0.000 115.664 115.700 -0.059 0.000 2.498 275 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 275 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 275 S CB 0.000 63.105 63.200 -0.159 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517