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 1wsj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGAAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQV 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.623 32.600 0.037 0.000 1.302 2 L N 4.319 125.559 121.223 0.027 0.000 2.397 2 L HA 0.354 4.694 4.340 -0.000 0.000 0.271 2 L C 0.268 177.145 176.870 0.011 0.000 1.148 2 L CA -0.377 54.475 54.840 0.020 0.000 0.825 2 L CB 0.752 42.827 42.059 0.026 0.000 1.117 2 L HN 0.676 nan 8.230 nan 0.000 0.456 3 K N 2.841 123.209 120.400 -0.053 0.000 2.368 3 K HA 0.079 4.399 4.320 -0.000 0.000 0.282 3 K C -0.288 176.263 176.600 -0.082 0.000 1.035 3 K CA -0.071 56.134 56.287 -0.136 0.000 0.973 3 K CB 0.648 32.797 32.500 -0.585 0.000 0.957 3 K HN 0.472 nan 8.250 nan 0.000 0.474 4 Q N 3.225 123.070 119.800 0.075 0.000 2.360 4 Q HA 0.224 4.564 4.340 -0.000 0.000 0.254 4 Q C -1.185 174.867 176.000 0.087 0.000 0.975 4 Q CA -0.579 55.253 55.803 0.048 0.000 0.912 4 Q CB 1.004 29.780 28.738 0.062 0.000 1.212 4 Q HN 0.327 nan 8.270 nan 0.000 0.452 5 V N 3.710 123.603 119.914 -0.035 0.000 2.547 5 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 5 V C -0.201 175.837 176.094 -0.094 0.000 1.040 5 V CA -0.706 61.578 62.300 -0.026 0.000 0.913 5 V CB 1.719 33.473 31.823 -0.114 0.000 0.992 5 V HN 0.779 nan 8.190 nan 0.000 0.449 6 E N 3.380 123.539 120.200 -0.068 0.000 2.174 6 E HA 0.560 4.910 4.350 -0.000 0.000 0.282 6 E C -1.227 175.201 176.600 -0.287 0.000 0.992 6 E CA -0.369 55.900 56.400 -0.219 0.000 0.803 6 E CB 1.322 30.954 29.700 -0.114 0.000 1.090 6 E HN 0.537 nan 8.360 nan 0.000 0.396 7 I N 4.743 125.032 120.570 -0.469 0.000 2.418 7 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 7 I C -1.072 174.757 176.117 -0.479 0.000 1.008 7 I CA -0.671 60.430 61.300 -0.333 0.000 1.104 7 I CB 0.948 38.806 38.000 -0.236 0.000 1.264 7 I HN 0.423 nan 8.210 nan 0.000 0.438 8 F N 3.947 123.919 119.950 0.037 0.000 2.458 8 F HA 0.605 5.132 4.527 -0.000 0.000 0.336 8 F C 0.550 176.406 175.800 0.093 0.000 1.114 8 F CA -0.517 57.522 58.000 0.065 0.000 0.987 8 F CB 2.153 41.196 39.000 0.073 0.000 1.130 8 F HN 0.348 nan 8.300 nan 0.000 0.458 9 T N -0.746 113.964 114.554 0.259 0.000 2.883 9 T HA 0.773 5.123 4.350 -0.000 0.000 0.301 9 T C -1.699 173.133 174.700 0.219 0.000 1.158 9 T CA -0.665 61.570 62.100 0.225 0.000 1.007 9 T CB 2.692 71.664 68.868 0.174 0.000 1.186 9 T HN 0.480 nan 8.240 nan 0.000 0.499 10 D N -1.429 119.097 120.400 0.209 0.000 2.728 10 D HA 0.587 5.227 4.640 -0.000 0.000 0.249 10 D C -0.852 175.561 176.300 0.188 0.000 1.225 10 D CA -0.027 54.083 54.000 0.182 0.000 0.748 10 D CB 1.766 42.659 40.800 0.155 0.000 1.326 10 D HN 1.053 nan 8.370 nan 0.000 0.426 11 G N -0.143 108.751 108.800 0.156 0.000 2.519 11 G HA2 0.587 4.547 3.960 -0.000 0.000 0.307 11 G HA3 0.587 4.547 3.960 -0.000 0.000 0.307 11 G C -1.282 173.682 174.900 0.106 0.000 1.266 11 G CA -0.487 44.705 45.100 0.152 0.000 0.970 11 G HN 0.285 nan 8.290 nan 0.000 0.481 12 S N -1.111 114.644 115.700 0.092 0.000 2.548 12 S HA 0.674 5.144 4.470 -0.000 0.000 0.286 12 S C -1.263 173.363 174.600 0.043 0.000 1.098 12 S CA -0.628 57.607 58.200 0.059 0.000 0.930 12 S CB 1.535 64.765 63.200 0.050 0.000 1.070 12 S HN 1.285 nan 8.310 nan 0.000 0.480 13 C N 5.910 125.224 119.300 0.024 0.000 2.924 13 C HA 0.399 4.859 4.460 -0.000 0.000 0.400 13 C C -1.115 173.874 174.990 -0.000 0.000 1.032 13 C CA -0.671 58.350 59.018 0.006 0.000 1.236 13 C CB -0.464 27.269 27.740 -0.011 0.000 1.660 13 C HN 0.945 nan 8.230 nan 0.000 0.510 14 L N 6.755 127.976 121.223 -0.003 0.000 2.623 14 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 14 L C 1.238 178.102 176.870 -0.009 0.000 1.150 14 L CA 1.688 56.526 54.840 -0.003 0.000 0.965 14 L CB -0.442 41.615 42.059 -0.004 0.000 1.303 14 L HN 1.147 nan 8.230 nan 0.000 0.467 15 G N 2.936 111.733 108.800 -0.006 0.000 2.750 15 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 15 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 15 G C -0.613 174.278 174.900 -0.015 0.000 1.395 15 G CA -0.942 44.155 45.100 -0.006 0.000 0.918 15 G HN 0.601 nan 8.290 nan 0.000 0.594 16 N N 2.838 121.533 118.700 -0.007 0.000 2.469 16 N HA 0.532 5.272 4.740 -0.000 0.000 0.253 16 N C -1.471 174.050 175.510 0.018 0.000 0.970 16 N CA -0.745 52.302 53.050 -0.005 0.000 0.940 16 N CB 2.040 40.528 38.487 0.001 0.000 1.128 16 N HN 0.698 nan 8.380 nan 0.000 0.503 17 P HA 0.761 nan 4.420 nan 0.000 0.289 17 P C -0.050 177.193 177.300 -0.095 0.000 1.300 17 P CA -0.386 62.669 63.100 -0.075 0.000 0.828 17 P CB 1.721 33.349 31.700 -0.119 0.000 1.235 18 G N -1.240 107.463 108.800 -0.160 0.000 2.343 18 G HA2 0.270 4.230 3.960 -0.000 0.000 0.289 18 G HA3 0.270 4.230 3.960 -0.000 0.000 0.289 18 G C -3.412 171.430 174.900 -0.097 0.000 1.295 18 G CA -0.847 44.191 45.100 -0.103 0.000 0.869 18 G HN 0.347 nan 8.290 nan 0.000 0.522 19 P HA 0.465 nan 4.420 nan 0.000 0.266 19 P C 0.397 177.695 177.300 -0.004 0.000 1.195 19 P CA 1.026 64.115 63.100 -0.019 0.000 0.768 19 P CB 1.249 32.942 31.700 -0.011 0.000 0.838 20 G N 0.525 109.347 108.800 0.037 0.000 2.649 20 G HA2 0.712 4.672 3.960 -0.000 0.000 0.290 20 G HA3 0.712 4.672 3.960 -0.000 0.000 0.290 20 G C -1.329 173.647 174.900 0.127 0.000 1.426 20 G CA -0.521 44.614 45.100 0.057 0.000 0.794 20 G HN 0.675 nan 8.290 nan 0.000 0.483 21 G N -1.684 107.189 108.800 0.122 0.000 2.623 21 G HA2 0.745 4.705 3.960 -0.000 0.000 0.290 21 G HA3 0.745 4.705 3.960 -0.000 0.000 0.290 21 G C -1.630 173.365 174.900 0.158 0.000 1.437 21 G CA -0.365 44.812 45.100 0.127 0.000 0.798 21 G HN 1.511 nan 8.290 nan 0.000 0.488 22 Y N -1.372 119.018 120.300 0.150 0.000 2.570 22 Y HA 0.871 5.421 4.550 -0.000 0.000 0.345 22 Y C 0.091 176.066 175.900 0.125 0.000 1.014 22 Y CA -1.554 56.621 58.100 0.125 0.000 1.063 22 Y CB 1.990 40.527 38.460 0.128 0.000 1.272 22 Y HN 0.896 nan 8.280 nan 0.000 0.477 23 G N 0.388 109.381 108.800 0.321 0.000 2.662 23 G HA2 0.750 4.710 3.960 -0.000 0.000 0.302 23 G HA3 0.750 4.710 3.960 -0.000 0.000 0.302 23 G C -1.971 173.126 174.900 0.328 0.000 1.389 23 G CA -0.671 44.573 45.100 0.241 0.000 0.998 23 G HN 1.174 nan 8.290 nan 0.000 0.502 24 A N 1.683 124.708 122.820 0.341 0.000 2.486 24 A HA 0.825 5.145 4.320 -0.000 0.000 0.300 24 A C -1.149 176.606 177.584 0.286 0.000 1.048 24 A CA -0.530 51.703 52.037 0.328 0.000 0.696 24 A CB 1.298 20.519 19.000 0.368 0.000 1.278 24 A HN 0.696 nan 8.150 nan 0.000 0.405 25 I N 2.189 122.924 120.570 0.276 0.000 2.466 25 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 25 I C -1.291 174.988 176.117 0.270 0.000 1.026 25 I CA -0.636 60.806 61.300 0.238 0.000 1.078 25 I CB 1.858 39.993 38.000 0.225 0.000 1.249 25 I HN 0.473 nan 8.210 nan 0.000 0.429 26 L N 6.845 128.182 121.223 0.190 0.000 2.325 26 L HA 0.593 4.933 4.340 -0.000 0.000 0.278 26 L C -0.108 176.854 176.870 0.153 0.000 1.023 26 L CA -0.271 54.662 54.840 0.155 0.000 0.811 26 L CB 1.292 43.442 42.059 0.153 0.000 1.249 26 L HN 0.453 nan 8.230 nan 0.000 0.431 27 R N 2.632 123.226 120.500 0.156 0.000 2.538 27 R HA 0.396 4.736 4.340 -0.000 0.000 0.292 27 R C -2.078 174.339 176.300 0.195 0.000 1.008 27 R CA -0.767 55.435 56.100 0.169 0.000 0.896 27 R CB 2.043 32.476 30.300 0.222 0.000 1.187 27 R HN 0.677 nan 8.270 nan 0.000 0.440 28 Y N 2.906 123.221 120.300 0.025 0.000 2.362 28 Y HA 0.197 4.747 4.550 -0.000 0.000 0.326 28 Y C 0.020 175.927 175.900 0.010 0.000 1.083 28 Y CA -0.555 57.551 58.100 0.010 0.000 1.073 28 Y CB 1.225 39.687 38.460 0.002 0.000 1.211 28 Y HN 0.819 nan 8.280 nan 0.000 0.433 29 R N 4.363 124.540 120.500 -0.539 0.000 3.525 29 R HA -0.204 4.136 4.340 -0.000 0.000 0.276 29 R C 0.990 177.165 176.300 -0.208 0.000 1.116 29 R CA 1.603 57.407 56.100 -0.492 0.000 0.745 29 R CB -1.455 28.391 30.300 -0.756 0.000 1.185 29 R HN 1.665 nan 8.270 nan 0.000 0.454 30 G N -1.380 107.356 108.800 -0.107 0.000 2.396 30 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.242 30 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.242 30 G C 0.356 175.246 174.900 -0.018 0.000 1.069 30 G CA 0.453 45.524 45.100 -0.048 0.000 0.633 30 G HN 0.438 nan 8.290 nan 0.000 0.517 31 R N 1.475 121.965 120.500 -0.017 0.000 2.590 31 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 31 R C 0.046 176.373 176.300 0.045 0.000 1.061 31 R CA 0.241 56.350 56.100 0.016 0.000 1.081 31 R CB 0.521 30.841 30.300 0.033 0.000 0.984 31 R HN 0.524 nan 8.270 nan 0.000 0.448 32 E N 1.567 121.782 120.200 0.025 0.000 2.244 32 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 32 E C -0.945 175.646 176.600 -0.016 0.000 0.914 32 E CA -0.759 55.654 56.400 0.023 0.000 0.794 32 E CB 2.013 31.717 29.700 0.007 0.000 1.210 32 E HN 0.253 nan 8.360 nan 0.000 0.414 33 K N 1.150 121.526 120.400 -0.039 0.000 2.482 33 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 33 K C -1.325 175.110 176.600 -0.275 0.000 0.936 33 K CA -0.592 55.590 56.287 -0.174 0.000 0.791 33 K CB 2.370 34.796 32.500 -0.123 0.000 1.213 33 K HN 0.368 nan 8.250 nan 0.000 0.428 34 T N 2.077 116.354 114.554 -0.462 0.000 2.887 34 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 34 T C -1.145 173.161 174.700 -0.656 0.000 1.021 34 T CA -0.533 61.346 62.100 -0.367 0.000 1.000 34 T CB 0.594 69.362 68.868 -0.167 0.000 1.034 34 T HN 0.263 nan 8.240 nan 0.000 0.467 35 F N 1.242 121.255 119.950 0.104 0.000 2.591 35 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 35 F C 0.158 176.030 175.800 0.120 0.000 1.098 35 F CA -0.693 57.392 58.000 0.142 0.000 0.937 35 F CB 2.322 41.463 39.000 0.235 0.000 1.250 35 F HN 0.665 nan 8.300 nan 0.000 0.447 36 S N 1.289 117.069 115.700 0.132 0.000 2.552 36 S HA 0.978 5.448 4.470 -0.000 0.000 0.272 36 S C -1.463 172.837 174.600 -0.499 0.000 1.150 36 S CA -0.515 57.492 58.200 -0.320 0.000 0.849 36 S CB 1.802 64.910 63.200 -0.153 0.000 1.113 36 S HN 1.625 nan 8.310 nan 0.000 0.458 37 A N 0.414 122.714 122.820 -0.867 0.000 2.599 37 A HA 0.914 5.234 4.320 -0.000 0.000 0.294 37 A C -0.274 177.083 177.584 -0.379 0.000 1.055 37 A CA -0.355 51.379 52.037 -0.505 0.000 0.683 37 A CB 0.859 19.662 19.000 -0.329 0.000 1.278 37 A HN 1.988 nan 8.150 nan 0.000 0.412 38 G N -0.306 108.314 108.800 -0.299 0.000 2.482 38 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 38 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 38 G C -1.577 173.164 174.900 -0.264 0.000 1.241 38 G CA -0.407 44.612 45.100 -0.135 0.000 0.967 38 G HN 0.529 nan 8.290 nan 0.000 0.482 39 Y N -0.048 120.242 120.300 -0.017 0.000 2.485 39 Y HA 0.362 4.912 4.550 -0.000 0.000 0.345 39 Y C 1.858 177.736 175.900 -0.037 0.000 0.998 39 Y CA -0.357 57.736 58.100 -0.012 0.000 1.059 39 Y CB 2.350 40.814 38.460 0.005 0.000 1.234 39 Y HN 0.682 nan 8.280 nan 0.000 0.461 40 T N -1.147 113.464 114.554 0.096 0.000 2.746 40 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 40 T C 0.675 175.370 174.700 -0.008 0.000 1.039 40 T CA 1.028 63.146 62.100 0.030 0.000 1.142 40 T CB 0.083 68.964 68.868 0.021 0.000 0.866 40 T HN 0.532 nan 8.240 nan 0.000 0.444 41 R N 0.262 120.741 120.500 -0.035 0.000 2.518 41 R HA 0.518 4.858 4.340 -0.000 0.000 0.296 41 R C -1.269 174.782 176.300 -0.415 0.000 1.080 41 R CA -0.172 55.804 56.100 -0.208 0.000 0.922 41 R CB 1.952 32.138 30.300 -0.189 0.000 1.184 41 R HN 0.297 nan 8.270 nan 0.000 0.445 42 T N 0.674 114.941 114.554 -0.479 0.000 2.630 42 T HA 0.509 4.859 4.350 -0.000 0.000 0.300 42 T C -1.264 173.220 174.700 -0.360 0.000 1.261 42 T CA -0.083 61.725 62.100 -0.486 0.000 1.060 42 T CB 1.414 70.147 68.868 -0.226 0.000 1.670 42 T HN 0.635 nan 8.240 nan 0.000 0.473 43 T N -0.510 113.952 114.554 -0.153 0.000 2.901 43 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 43 T C 0.857 175.527 174.700 -0.049 0.000 1.084 43 T CA -0.359 61.699 62.100 -0.069 0.000 1.008 43 T CB 1.540 70.415 68.868 0.012 0.000 1.170 43 T HN 0.611 nan 8.240 nan 0.000 0.509 44 N N 1.184 119.861 118.700 -0.039 0.000 2.043 44 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 44 N C 1.575 177.069 175.510 -0.026 0.000 1.037 44 N CA 2.415 55.454 53.050 -0.020 0.000 0.851 44 N CB -0.548 37.930 38.487 -0.015 0.000 1.027 44 N HN 0.702 nan 8.380 nan 0.000 0.422 45 N N -0.610 118.028 118.700 -0.102 0.000 2.149 45 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 45 N C 1.684 177.185 175.510 -0.015 0.000 1.019 45 N CA 0.826 53.778 53.050 -0.164 0.000 0.857 45 N CB -0.083 37.993 38.487 -0.684 0.000 0.997 45 N HN 0.311 nan 8.380 nan 0.000 0.426 46 R N 0.124 120.601 120.500 -0.039 0.000 2.092 46 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 46 R C 2.006 178.263 176.300 -0.070 0.000 1.119 46 R CA 0.901 56.972 56.100 -0.049 0.000 0.970 46 R CB -0.043 30.225 30.300 -0.053 0.000 0.864 46 R HN 0.244 nan 8.270 nan 0.000 0.440 47 M N 0.530 120.111 119.600 -0.031 0.000 2.254 47 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 47 M C 1.703 178.043 176.300 0.066 0.000 1.066 47 M CA 1.534 56.853 55.300 0.031 0.000 1.123 47 M CB -0.523 32.129 32.600 0.086 0.000 1.388 47 M HN 0.156 nan 8.290 nan 0.000 0.425 48 E N 0.188 120.431 120.200 0.071 0.000 2.106 48 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 48 E C 2.153 178.785 176.600 0.052 0.000 0.984 48 E CA 0.876 57.340 56.400 0.107 0.000 0.806 48 E CB -0.076 29.720 29.700 0.160 0.000 0.750 48 E HN 0.454 nan 8.360 nan 0.000 0.458 49 L N 0.034 121.242 121.223 -0.026 0.000 2.109 49 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 49 L C 2.531 179.307 176.870 -0.157 0.000 1.086 49 L CA 0.533 55.279 54.840 -0.157 0.000 0.760 49 L CB -0.183 41.681 42.059 -0.324 0.000 0.910 49 L HN 0.205 nan 8.230 nan 0.000 0.437 50 M N 0.215 119.711 119.600 -0.174 0.000 2.159 50 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 50 M C 2.274 178.307 176.300 -0.446 0.000 1.063 50 M CA 1.957 57.081 55.300 -0.294 0.000 1.110 50 M CB -0.422 32.000 32.600 -0.297 0.000 1.374 50 M HN 0.183 nan 8.290 nan 0.000 0.411 51 A N -0.373 122.281 122.820 -0.277 0.000 1.908 51 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 51 A C 2.349 179.866 177.584 -0.111 0.000 1.181 51 A CA 2.100 54.028 52.037 -0.182 0.000 0.627 51 A CB -1.388 17.693 19.000 0.134 0.000 0.818 51 A HN 0.619 nan 8.150 nan 0.000 0.445 52 A N -0.253 122.542 122.820 -0.042 0.000 1.898 52 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 52 A C 2.125 179.670 177.584 -0.066 0.000 1.181 52 A CA 1.352 53.390 52.037 0.001 0.000 0.620 52 A CB -0.540 18.545 19.000 0.142 0.000 0.819 52 A HN 0.490 nan 8.150 nan 0.000 0.442 53 I N -0.458 120.044 120.570 -0.113 0.000 2.142 53 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 53 I C 2.366 178.378 176.117 -0.176 0.000 1.078 53 I CA 1.326 62.552 61.300 -0.123 0.000 1.343 53 I CB -0.414 37.497 38.000 -0.149 0.000 1.046 53 I HN 0.146 nan 8.210 nan 0.000 0.405 54 V N 1.068 120.812 119.914 -0.283 0.000 2.343 54 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 54 V C 2.678 178.564 176.094 -0.347 0.000 1.051 54 V CA 1.996 64.094 62.300 -0.337 0.000 1.036 54 V CB -1.033 30.508 31.823 -0.470 0.000 0.654 54 V HN 0.505 nan 8.190 nan 0.000 0.451 55 A N -0.216 122.470 122.820 -0.225 0.000 1.877 55 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 55 A C 2.208 179.694 177.584 -0.163 0.000 1.186 55 A CA 1.799 53.754 52.037 -0.137 0.000 0.620 55 A CB -0.527 18.463 19.000 -0.017 0.000 0.822 55 A HN 0.493 nan 8.150 nan 0.000 0.443 56 L N -0.603 120.529 121.223 -0.151 0.000 2.046 56 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 56 L C 2.460 179.281 176.870 -0.083 0.000 1.077 56 L CA 1.566 56.320 54.840 -0.143 0.000 0.747 56 L CB -0.596 41.423 42.059 -0.067 0.000 0.896 56 L HN 0.453 nan 8.230 nan 0.000 0.432 57 E N 0.115 120.257 120.200 -0.097 0.000 2.338 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 57 E C 2.136 178.667 176.600 -0.114 0.000 1.007 57 E CA 0.782 57.134 56.400 -0.079 0.000 0.849 57 E CB -0.084 29.555 29.700 -0.101 0.000 0.774 57 E HN 0.501 nan 8.360 nan 0.000 0.506 58 A N 1.002 123.705 122.820 -0.195 0.000 2.066 58 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 58 A C 1.134 178.685 177.584 -0.055 0.000 1.157 58 A CA 0.253 52.175 52.037 -0.191 0.000 0.670 58 A CB -0.194 18.582 19.000 -0.373 0.000 0.804 58 A HN 0.085 nan 8.150 nan 0.000 0.453 59 L N 0.499 121.686 121.223 -0.061 0.000 2.360 59 L HA 0.146 4.486 4.340 -0.000 0.000 0.276 59 L C 0.936 177.811 176.870 0.009 0.000 1.121 59 L CA -0.660 54.156 54.840 -0.041 0.000 0.845 59 L CB 0.724 42.696 42.059 -0.144 0.000 1.143 59 L HN 0.091 nan 8.230 nan 0.000 0.452 60 K N 2.424 122.814 120.400 -0.016 0.000 2.379 60 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 60 K C 0.359 176.907 176.600 -0.087 0.000 1.031 60 K CA 0.407 56.670 56.287 -0.039 0.000 1.037 60 K CB 0.218 32.700 32.500 -0.031 0.000 0.824 60 K HN 0.731 nan 8.250 nan 0.000 0.516 61 E N -0.425 119.730 120.200 -0.074 0.000 2.392 61 E HA 0.263 4.612 4.350 -0.000 0.000 0.269 61 E C -1.145 175.409 176.600 -0.076 0.000 0.924 61 E CA -0.866 55.444 56.400 -0.149 0.000 0.784 61 E CB 0.751 30.402 29.700 -0.082 0.000 1.292 61 E HN 0.058 nan 8.360 nan 0.000 0.447 62 H N -0.456 118.630 119.070 0.027 0.000 2.929 62 H HA 0.233 4.789 4.556 -0.000 0.000 0.317 62 H C -0.489 174.917 175.328 0.131 0.000 1.031 62 H CA 0.051 56.125 56.048 0.044 0.000 1.466 62 H CB 0.428 30.160 29.762 -0.050 0.000 1.482 62 H HN 0.396 nan 8.280 nan 0.000 0.561 63 C N 2.289 121.837 119.300 0.414 0.000 2.973 63 C HA 0.325 4.785 4.460 -0.000 0.000 0.329 63 C C -0.024 175.017 174.990 0.084 0.000 1.327 63 C CA -0.994 58.094 59.018 0.117 0.000 1.632 63 C CB 1.806 29.506 27.740 -0.068 0.000 2.098 63 C HN 0.774 nan 8.230 nan 0.000 0.469 64 E N 0.670 120.866 120.200 -0.007 0.000 2.146 64 E HA 0.524 4.874 4.350 -0.000 0.000 0.282 64 E C -1.225 175.316 176.600 -0.098 0.000 0.989 64 E CA -0.122 56.259 56.400 -0.032 0.000 0.799 64 E CB 1.271 30.958 29.700 -0.023 0.000 1.088 64 E HN 0.365 nan 8.360 nan 0.000 0.397 65 V N 4.176 124.001 119.914 -0.149 0.000 2.495 65 V HA 0.294 4.414 4.120 -0.000 0.000 0.298 65 V C -0.463 175.460 176.094 -0.285 0.000 1.031 65 V CA -0.900 61.256 62.300 -0.240 0.000 0.871 65 V CB 1.586 33.211 31.823 -0.329 0.000 0.988 65 V HN 0.568 nan 8.190 nan 0.000 0.432 66 I N 5.972 126.369 120.570 -0.289 0.000 2.347 66 I HA 0.414 4.583 4.170 -0.000 0.000 0.283 66 I C -0.559 175.303 176.117 -0.425 0.000 1.058 66 I CA -0.004 61.106 61.300 -0.316 0.000 1.202 66 I CB 0.490 38.353 38.000 -0.229 0.000 1.386 66 I HN 0.568 nan 8.210 nan 0.000 0.475 67 L N 6.400 127.300 121.223 -0.538 0.000 2.283 67 L HA 0.385 4.725 4.340 -0.000 0.000 0.287 67 L C 0.130 176.772 176.870 -0.380 0.000 1.073 67 L CA -0.109 54.386 54.840 -0.575 0.000 0.822 67 L CB 0.731 42.178 42.059 -1.019 0.000 1.186 67 L HN 0.672 nan 8.230 nan 0.000 0.436 68 S N 3.252 118.775 115.700 -0.295 0.000 2.437 68 S HA 0.649 5.119 4.470 -0.000 0.000 0.305 68 S C -0.492 174.173 174.600 0.108 0.000 1.109 68 S CA -0.311 57.831 58.200 -0.096 0.000 1.099 68 S CB 1.213 64.345 63.200 -0.113 0.000 1.004 68 S HN 0.676 nan 8.310 nan 0.000 0.475 69 T N 2.207 116.885 114.554 0.207 0.000 2.942 69 T HA 0.333 4.683 4.350 -0.000 0.000 0.327 69 T C -1.683 173.194 174.700 0.294 0.000 1.360 69 T CA -0.659 61.607 62.100 0.276 0.000 1.055 69 T CB 1.322 70.402 68.868 0.353 0.000 1.261 69 T HN 0.704 nan 8.240 nan 0.000 0.485 70 D N 2.063 122.587 120.400 0.206 0.000 2.895 70 D HA 0.210 4.850 4.640 -0.000 0.000 0.258 70 D C -0.046 176.343 176.300 0.149 0.000 1.311 70 D CA -0.336 53.759 54.000 0.157 0.000 0.843 70 D CB 0.239 41.075 40.800 0.060 0.000 1.055 70 D HN 0.245 nan 8.370 nan 0.000 0.486 71 S N 0.314 116.132 115.700 0.196 0.000 2.429 71 S HA 0.120 4.590 4.470 -0.000 0.000 0.302 71 S C 1.112 175.732 174.600 0.034 0.000 1.115 71 S CA -0.462 57.823 58.200 0.143 0.000 1.095 71 S CB 1.408 64.722 63.200 0.191 0.000 0.987 71 S HN 0.033 nan 8.310 nan 0.000 0.474 72 Q N 3.376 123.190 119.800 0.023 0.000 2.172 72 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 72 Q C 1.289 177.252 176.000 -0.061 0.000 0.964 72 Q CA 1.429 57.188 55.803 -0.073 0.000 0.855 72 Q CB -0.566 28.164 28.738 -0.013 0.000 0.918 72 Q HN 0.958 nan 8.270 nan 0.000 0.444 73 Y N 1.219 121.499 120.300 -0.033 0.000 2.145 73 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 73 Y C 2.149 178.088 175.900 0.066 0.000 1.145 73 Y CA 1.145 59.285 58.100 0.066 0.000 1.148 73 Y CB -0.292 38.263 38.460 0.157 0.000 0.981 73 Y HN -0.146 nan 8.280 nan 0.000 0.507 74 V N 1.198 121.086 119.914 -0.042 0.000 2.358 74 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 74 V C 2.577 178.425 176.094 -0.410 0.000 1.047 74 V CA 2.159 64.394 62.300 -0.107 0.000 1.035 74 V CB -0.778 31.062 31.823 0.027 0.000 0.658 74 V HN 0.347 nan 8.190 nan 0.000 0.452 75 R N -0.081 119.984 120.500 -0.724 0.000 2.080 75 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 75 R C 2.449 178.097 176.300 -1.088 0.000 1.137 75 R CA 2.258 57.427 56.100 -1.553 0.000 0.943 75 R CB -0.316 29.010 30.300 -1.623 0.000 0.846 75 R HN 0.569 nan 8.270 nan 0.000 0.431 76 Q N -0.838 118.446 119.800 -0.860 0.000 2.084 76 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 76 Q C 1.952 177.043 176.000 -1.515 0.000 0.978 76 Q CA 1.816 56.999 55.803 -1.034 0.000 0.844 76 Q CB -0.262 27.960 28.738 -0.860 0.000 0.898 76 Q HN 0.572 nan 8.270 nan 0.000 0.426 77 G N 0.809 108.837 108.800 -1.287 0.000 2.418 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 77 G C 1.365 175.682 174.900 -0.971 0.000 1.158 77 G CA 0.597 44.952 45.100 -1.241 0.000 0.771 77 G HN 0.267 nan 8.290 nan 0.000 0.545 78 I N 1.906 122.101 120.570 -0.624 0.000 2.286 78 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 78 I C 3.010 178.878 176.117 -0.414 0.000 1.104 78 I CA 1.961 63.010 61.300 -0.419 0.000 1.397 78 I CB -1.298 36.430 38.000 -0.454 0.000 1.072 78 I HN 0.344 nan 8.210 nan 0.000 0.417 79 T N -2.561 111.684 114.554 -0.515 0.000 3.081 79 T HA 0.029 4.379 4.350 -0.000 0.000 0.255 79 T C 1.517 175.949 174.700 -0.447 0.000 1.113 79 T CA 0.560 62.427 62.100 -0.387 0.000 1.082 79 T CB 0.226 68.879 68.868 -0.359 0.000 0.939 79 T HN 0.388 nan 8.240 nan 0.000 0.506 80 Q N -1.467 117.920 119.800 -0.689 0.000 2.459 80 Q HA 0.234 4.574 4.340 -0.000 0.000 0.260 80 Q C 1.245 176.925 176.000 -0.533 0.000 0.828 80 Q CA -0.105 55.309 55.803 -0.649 0.000 0.987 80 Q CB 0.579 28.823 28.738 -0.824 0.000 1.216 80 Q HN 0.538 nan 8.270 nan 0.000 0.558 81 W N -0.239 120.612 121.300 -0.750 0.000 2.866 81 W HA 0.249 4.909 4.660 -0.000 0.000 0.258 81 W C 1.705 177.402 176.519 -1.369 0.000 1.183 81 W CA -0.550 56.079 57.345 -1.194 0.000 1.451 81 W CB -0.696 27.685 29.460 -1.798 0.000 0.959 81 W HN 0.074 nan 8.180 nan 0.000 0.622 82 I N 1.551 121.570 120.570 -0.918 0.000 2.143 82 I HA -0.383 3.787 4.170 -0.000 0.000 0.245 82 I C 2.639 178.600 176.117 -0.260 0.000 1.068 82 I CA 2.555 63.575 61.300 -0.466 0.000 1.326 82 I CB -0.951 36.921 38.000 -0.214 0.000 1.028 82 I HN 0.017 nan 8.210 nan 0.000 0.412 83 H N 0.450 119.352 119.070 -0.281 0.000 2.290 83 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 83 H C 2.119 177.317 175.328 -0.216 0.000 1.087 83 H CA 2.633 58.561 56.048 -0.199 0.000 1.291 83 H CB -0.375 29.294 29.762 -0.154 0.000 1.369 83 H HN 0.524 nan 8.280 nan 0.000 0.492 84 N N -0.839 117.754 118.700 -0.177 0.000 2.120 84 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 84 N C 1.440 176.856 175.510 -0.156 0.000 1.024 84 N CA 0.785 53.735 53.050 -0.167 0.000 0.852 84 N CB -0.145 38.279 38.487 -0.106 0.000 1.003 84 N HN 0.390 nan 8.380 nan 0.000 0.424 85 W N 2.105 123.217 121.300 -0.313 0.000 2.317 85 W HA -0.124 4.536 4.660 -0.000 0.000 0.318 85 W C 2.151 178.211 176.519 -0.766 0.000 1.227 85 W CA 0.825 57.919 57.345 -0.419 0.000 1.269 85 W CB -0.897 28.347 29.460 -0.361 0.000 1.155 85 W HN 0.084 nan 8.180 nan 0.000 0.484 86 K N -0.020 119.891 120.400 -0.816 0.000 2.020 86 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 86 K C 2.229 178.487 176.600 -0.571 0.000 1.050 86 K CA 2.012 57.669 56.287 -1.049 0.000 0.929 86 K CB -0.825 31.259 32.500 -0.694 0.000 0.714 86 K HN 0.035 nan 8.250 nan 0.000 0.443 87 A N 1.505 124.061 122.820 -0.440 0.000 1.986 87 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 87 A C 1.612 179.079 177.584 -0.195 0.000 1.171 87 A CA 1.364 53.224 52.037 -0.295 0.000 0.640 87 A CB -0.321 18.508 19.000 -0.285 0.000 0.811 87 A HN 0.246 nan 8.150 nan 0.000 0.451 88 R N -1.110 119.278 120.500 -0.186 0.000 2.702 88 R HA 0.307 4.647 4.340 -0.000 0.000 0.314 88 R C 0.905 177.151 176.300 -0.091 0.000 1.152 88 R CA 0.358 56.396 56.100 -0.102 0.000 1.097 88 R CB -0.254 30.018 30.300 -0.047 0.000 1.343 88 R HN 0.566 nan 8.270 nan 0.000 0.575 89 G N 1.006 109.724 108.800 -0.137 0.000 2.283 89 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 89 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 89 G C -0.407 174.554 174.900 0.101 0.000 1.029 89 G CA 0.301 45.386 45.100 -0.025 0.000 0.840 89 G HN 0.651 nan 8.290 nan 0.000 0.505 90 W N -2.156 119.148 121.300 0.007 0.000 5.447 90 W HA -0.146 4.514 4.660 -0.000 0.000 0.421 90 W C 0.630 177.071 176.519 -0.131 0.000 1.665 90 W CA 0.981 58.298 57.345 -0.048 0.000 0.941 90 W CB -1.535 27.897 29.460 -0.048 0.000 2.889 90 W HN 0.566 nan 8.180 nan 0.000 1.320 91 K N -0.647 119.753 120.400 0.000 0.000 2.512 91 K HA 0.595 4.915 4.320 -0.000 0.000 0.263 91 K C 0.525 177.113 176.600 -0.021 0.000 0.966 91 K CA -0.644 55.618 56.287 -0.042 0.000 0.851 91 K CB 1.947 34.442 32.500 -0.008 0.000 1.395 91 K HN -0.083 nan 8.250 nan 0.000 0.440 92 T N -1.993 112.538 114.554 -0.038 0.000 2.770 92 T HA 0.292 4.642 4.350 -0.000 0.000 0.281 92 T C 0.935 175.655 174.700 0.033 0.000 0.981 92 T CA -0.569 61.555 62.100 0.039 0.000 0.955 92 T CB 0.860 69.715 68.868 -0.021 0.000 1.060 92 T HN 0.583 nan 8.240 nan 0.000 0.531 93 A N 0.936 123.771 122.820 0.025 0.000 2.305 93 A HA 0.308 4.628 4.320 -0.000 0.000 0.236 93 A C 0.391 177.968 177.584 -0.012 0.000 1.392 93 A CA 0.253 52.291 52.037 0.001 0.000 1.205 93 A CB -1.633 17.360 19.000 -0.013 0.000 0.881 93 A HN 0.955 nan 8.150 nan 0.000 0.558 94 D N -2.852 117.540 120.400 -0.013 0.000 4.198 94 D HA 0.035 4.675 4.640 -0.000 0.000 0.248 94 D C -0.550 175.738 176.300 -0.020 0.000 1.482 94 D CA -0.748 53.242 54.000 -0.018 0.000 0.784 94 D CB -0.743 40.043 40.800 -0.022 0.000 1.375 94 D HN -0.091 nan 8.370 nan 0.000 0.821 95 K N 0.958 121.348 120.400 -0.017 0.000 5.587 95 K HA -0.181 4.139 4.320 -0.000 0.000 0.436 95 K C -0.721 175.863 176.600 -0.027 0.000 1.020 95 K CA 0.899 57.175 56.287 -0.019 0.000 1.212 95 K CB -0.582 31.909 32.500 -0.015 0.000 1.905 95 K HN 0.504 nan 8.250 nan 0.000 0.351 96 K N 1.746 122.123 120.400 -0.037 0.000 2.583 96 K HA 0.277 4.597 4.320 -0.000 0.000 0.260 96 K C -2.955 173.601 176.600 -0.073 0.000 0.931 96 K CA -1.813 54.444 56.287 -0.049 0.000 0.849 96 K CB 1.867 34.337 32.500 -0.051 0.000 1.347 96 K HN -0.086 nan 8.250 nan 0.000 0.425 97 P HA -0.030 nan 4.420 nan 0.000 0.262 97 P C -0.213 176.998 177.300 -0.147 0.000 1.182 97 P CA -0.337 62.708 63.100 -0.091 0.000 0.761 97 P CB 0.350 32.007 31.700 -0.071 0.000 0.795 98 V N 1.453 121.224 119.914 -0.239 0.000 2.614 98 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 98 V C 0.469 176.430 176.094 -0.222 0.000 1.049 98 V CA -0.874 61.182 62.300 -0.407 0.000 1.038 98 V CB 0.243 31.487 31.823 -0.965 0.000 0.980 98 V HN 0.263 nan 8.190 nan 0.000 0.481 99 K N 3.679 124.008 120.400 -0.118 0.000 2.448 99 K HA 0.101 4.421 4.320 -0.000 0.000 0.278 99 K C 0.618 177.321 176.600 0.171 0.000 1.009 99 K CA 0.493 56.802 56.287 0.035 0.000 0.995 99 K CB -0.182 32.383 32.500 0.110 0.000 0.917 99 K HN 0.930 nan 8.250 nan 0.000 0.481 100 N N 0.295 119.067 118.700 0.120 0.000 2.741 100 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 100 N C 0.906 176.501 175.510 0.142 0.000 1.115 100 N CA 0.864 53.993 53.050 0.131 0.000 0.724 100 N CB -1.667 36.938 38.487 0.198 0.000 1.090 100 N HN 0.437 nan 8.380 nan 0.000 0.558 101 V N 1.223 121.171 119.914 0.057 0.000 2.453 101 V HA -0.312 3.808 4.120 -0.000 0.000 0.252 101 V C 2.228 178.246 176.094 -0.127 0.000 1.068 101 V CA 2.838 65.120 62.300 -0.031 0.000 1.070 101 V CB -0.130 31.621 31.823 -0.121 0.000 0.664 101 V HN 0.508 nan 8.190 nan 0.000 0.461 102 D N -0.201 120.136 120.400 -0.105 0.000 2.104 102 D HA -0.245 4.395 4.640 -0.000 0.000 0.194 102 D C 2.033 178.254 176.300 -0.131 0.000 0.994 102 D CA 2.112 56.033 54.000 -0.131 0.000 0.830 102 D CB -0.724 40.021 40.800 -0.091 0.000 0.959 102 D HN 0.519 nan 8.370 nan 0.000 0.452 103 L N -1.444 119.710 121.223 -0.114 0.000 2.109 103 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 103 L C 2.754 179.537 176.870 -0.145 0.000 1.086 103 L CA 0.806 55.551 54.840 -0.159 0.000 0.760 103 L CB -0.598 41.329 42.059 -0.220 0.000 0.910 103 L HN 0.049 nan 8.230 nan 0.000 0.437 104 W N 0.669 121.944 121.300 -0.041 0.000 2.358 104 W HA -0.185 4.474 4.660 -0.000 0.000 0.303 104 W C 2.789 179.227 176.519 -0.135 0.000 1.208 104 W CA 0.792 58.158 57.345 0.035 0.000 1.274 104 W CB -0.127 29.447 29.460 0.190 0.000 1.138 104 W HN 0.156 nan 8.180 nan 0.000 0.515 105 Q N -0.213 119.422 119.800 -0.276 0.000 2.079 105 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 105 Q C 2.256 178.181 176.000 -0.125 0.000 0.974 105 Q CA 1.371 56.870 55.803 -0.507 0.000 0.840 105 Q CB -0.332 27.968 28.738 -0.731 0.000 0.898 105 Q HN 0.259 nan 8.270 nan 0.000 0.430 106 R N 0.268 120.711 120.500 -0.095 0.000 2.081 106 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 106 R C 2.229 178.544 176.300 0.026 0.000 1.131 106 R CA 1.012 57.087 56.100 -0.041 0.000 0.960 106 R CB -0.205 30.054 30.300 -0.069 0.000 0.856 106 R HN 0.199 nan 8.270 nan 0.000 0.436 107 L N 1.102 122.360 121.223 0.058 0.000 2.017 107 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 107 L C 1.696 178.708 176.870 0.237 0.000 1.073 107 L CA 2.326 57.247 54.840 0.134 0.000 0.745 107 L CB -0.698 41.448 42.059 0.146 0.000 0.894 107 L HN 0.190 nan 8.230 nan 0.000 0.432 108 D N -0.662 119.926 120.400 0.314 0.000 2.123 108 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 108 D C 2.103 178.553 176.300 0.249 0.000 0.992 108 D CA 1.524 55.744 54.000 0.367 0.000 0.833 108 D CB -0.051 41.074 40.800 0.542 0.000 0.954 108 D HN 0.469 nan 8.370 nan 0.000 0.455 109 A N 0.448 123.373 122.820 0.175 0.000 1.877 109 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 109 A C 2.410 180.054 177.584 0.101 0.000 1.186 109 A CA 2.255 54.363 52.037 0.119 0.000 0.620 109 A CB -1.190 17.851 19.000 0.068 0.000 0.822 109 A HN 0.361 nan 8.150 nan 0.000 0.443 110 A N -0.508 122.373 122.820 0.102 0.000 1.930 110 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 110 A C 2.127 179.809 177.584 0.164 0.000 1.175 110 A CA 1.360 53.462 52.037 0.108 0.000 0.627 110 A CB -0.548 18.503 19.000 0.085 0.000 0.815 110 A HN 0.468 nan 8.150 nan 0.000 0.443 111 L N -0.717 120.613 121.223 0.179 0.000 2.201 111 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 111 L C 2.557 179.514 176.870 0.145 0.000 1.105 111 L CA 0.878 55.833 54.840 0.191 0.000 0.775 111 L CB -0.478 41.736 42.059 0.258 0.000 0.913 111 L HN 0.494 nan 8.230 nan 0.000 0.440 112 G N -1.447 107.423 108.800 0.117 0.000 2.776 112 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.209 112 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.209 112 G C 1.381 176.279 174.900 -0.004 0.000 1.145 112 G CA -0.012 45.129 45.100 0.069 0.000 0.791 112 G HN 0.254 nan 8.290 nan 0.000 0.530 113 Q N 0.089 119.842 119.800 -0.079 0.000 2.319 113 Q HA 0.137 4.477 4.340 -0.000 0.000 0.202 113 Q C 0.043 175.713 176.000 -0.550 0.000 0.896 113 Q CA 0.443 56.090 55.803 -0.260 0.000 0.942 113 Q CB 0.458 28.950 28.738 -0.410 0.000 1.083 113 Q HN 0.578 nan 8.270 nan 0.000 0.510 114 H N -0.912 118.208 119.070 0.083 0.000 2.960 114 H HA 0.353 4.909 4.556 -0.000 0.000 0.338 114 H C -0.630 174.692 175.328 -0.009 0.000 1.261 114 H CA -0.669 55.402 56.048 0.037 0.000 1.136 114 H CB 0.868 30.619 29.762 -0.017 0.000 1.875 114 H HN -0.092 nan 8.280 nan 0.000 0.550 115 Q N 1.394 121.257 119.800 0.105 0.000 2.360 115 Q HA 0.353 4.692 4.340 -0.000 0.000 0.254 115 Q C -0.320 175.669 176.000 -0.018 0.000 0.975 115 Q CA -0.429 55.390 55.803 0.026 0.000 0.912 115 Q CB 1.115 29.858 28.738 0.008 0.000 1.212 115 Q HN 0.235 nan 8.270 nan 0.000 0.452 116 I N 2.676 123.219 120.570 -0.044 0.000 2.412 116 I HA 0.363 4.533 4.170 -0.000 0.000 0.296 116 I C -0.155 175.861 176.117 -0.169 0.000 0.987 116 I CA -0.493 60.709 61.300 -0.163 0.000 1.180 116 I CB 1.509 39.397 38.000 -0.187 0.000 1.340 116 I HN 0.503 nan 8.210 nan 0.000 0.455 117 K N 6.172 126.403 120.400 -0.281 0.000 2.604 117 K HA 0.332 4.652 4.320 -0.000 0.000 0.247 117 K C -1.702 174.691 176.600 -0.345 0.000 0.956 117 K CA -0.451 55.711 56.287 -0.208 0.000 0.896 117 K CB 1.085 33.496 32.500 -0.150 0.000 1.131 117 K HN 0.406 nan 8.250 nan 0.000 0.440 118 W N 2.583 123.679 121.300 -0.340 0.000 2.272 118 W HA 0.212 4.872 4.660 -0.000 0.000 0.318 118 W C 0.179 176.213 176.519 -0.809 0.000 1.255 118 W CA -0.225 56.709 57.345 -0.684 0.000 1.200 118 W CB 1.020 29.860 29.460 -1.033 0.000 1.170 118 W HN 0.507 nan 8.180 nan 0.000 0.549 119 E N 3.351 123.235 120.200 -0.526 0.000 2.267 119 E HA 0.210 4.560 4.350 -0.000 0.000 0.248 119 E C -1.470 174.970 176.600 -0.266 0.000 0.899 119 E CA -0.715 55.475 56.400 -0.350 0.000 0.764 119 E CB 0.450 30.060 29.700 -0.151 0.000 1.227 119 E HN 0.446 nan 8.360 nan 0.000 0.421 120 W N 5.385 126.763 121.300 0.130 0.000 2.419 120 W HA 0.278 4.938 4.660 -0.000 0.000 0.312 120 W C 0.418 176.971 176.519 0.057 0.000 1.323 120 W CA -0.891 56.503 57.345 0.082 0.000 1.293 120 W CB 0.584 30.063 29.460 0.032 0.000 1.324 120 W HN 0.211 nan 8.180 nan 0.000 0.512 121 V N 0.643 120.692 119.914 0.226 0.000 3.193 121 V HA 0.644 4.764 4.120 -0.000 0.000 0.320 121 V C -0.108 175.976 176.094 -0.017 0.000 1.112 121 V CA -1.359 60.957 62.300 0.027 0.000 1.026 121 V CB 1.800 33.473 31.823 -0.250 0.000 1.128 121 V HN 0.399 nan 8.190 nan 0.000 0.452 122 K N 0.182 120.510 120.400 -0.120 0.000 2.395 122 K HA 0.530 4.850 4.320 -0.000 0.000 0.245 122 K C 1.022 177.575 176.600 -0.079 0.000 1.017 122 K CA -0.175 56.088 56.287 -0.040 0.000 0.852 122 K CB 1.943 34.466 32.500 0.039 0.000 1.311 122 K HN 0.954 nan 8.250 nan 0.000 0.452 123 G N 0.367 109.167 108.800 0.000 0.000 2.586 123 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 123 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 123 G C 0.497 175.449 174.900 0.088 0.000 1.128 123 G CA 0.560 45.678 45.100 0.031 0.000 0.774 123 G HN 0.573 nan 8.290 nan 0.000 0.543 124 A N 0.721 123.607 122.820 0.111 0.000 2.540 124 A HA 0.516 4.836 4.320 -0.000 0.000 0.264 124 A C 1.212 178.949 177.584 0.254 0.000 1.080 124 A CA 0.247 52.381 52.037 0.162 0.000 0.776 124 A CB -0.419 18.685 19.000 0.174 0.000 1.011 124 A HN 1.320 nan 8.150 nan 0.000 0.514 125 A N 2.417 125.327 122.820 0.151 0.000 2.632 125 A HA 0.415 4.735 4.320 -0.000 0.000 0.229 125 A C 1.593 179.208 177.584 0.052 0.000 1.047 125 A CA 1.068 53.173 52.037 0.113 0.000 0.754 125 A CB -0.262 18.769 19.000 0.053 0.000 0.969 125 A HN 2.757 nan 8.150 nan 0.000 0.509 126 G N 0.522 109.302 108.800 -0.034 0.000 2.151 126 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.140 126 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.140 126 G C -0.230 174.398 174.900 -0.452 0.000 1.020 126 G CA 0.286 45.249 45.100 -0.228 0.000 0.688 126 G HN 1.338 nan 8.290 nan 0.000 0.500 127 H N -0.191 118.882 119.070 0.005 0.000 2.379 127 H HA 0.387 4.943 4.556 -0.000 0.000 0.229 127 H C -1.888 173.397 175.328 -0.072 0.000 1.423 127 H CA -1.442 54.599 56.048 -0.012 0.000 1.375 127 H CB 1.365 31.158 29.762 0.051 0.000 1.592 127 H HN 0.137 nan 8.280 nan 0.000 0.507 128 P HA -0.134 nan 4.420 nan 0.000 0.217 128 P C 1.048 178.259 177.300 -0.148 0.000 1.150 128 P CA 1.082 64.131 63.100 -0.084 0.000 0.832 128 P CB 0.559 32.196 31.700 -0.104 0.000 0.787 129 E N -0.330 119.670 120.200 -0.333 0.000 2.077 129 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 129 E C 1.633 178.100 176.600 -0.222 0.000 0.989 129 E CA 1.328 57.432 56.400 -0.493 0.000 0.800 129 E CB -1.051 27.765 29.700 -1.474 0.000 0.746 129 E HN 0.350 nan 8.360 nan 0.000 0.452 130 N N 0.636 119.283 118.700 -0.089 0.000 2.244 130 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 130 N C 1.290 176.833 175.510 0.055 0.000 1.016 130 N CA 1.044 54.142 53.050 0.079 0.000 0.866 130 N CB 0.011 38.586 38.487 0.147 0.000 0.980 130 N HN 0.263 nan 8.380 nan 0.000 0.430 131 E N 0.399 120.615 120.200 0.026 0.000 2.152 131 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 131 E C 1.745 178.352 176.600 0.012 0.000 0.983 131 E CA 0.518 56.933 56.400 0.025 0.000 0.818 131 E CB 0.030 29.741 29.700 0.019 0.000 0.758 131 E HN 0.336 nan 8.360 nan 0.000 0.467 132 R N 0.188 120.681 120.500 -0.011 0.000 2.092 132 R HA -0.043 4.296 4.340 -0.000 0.000 0.231 132 R C 2.385 178.696 176.300 0.019 0.000 1.119 132 R CA 0.969 57.062 56.100 -0.012 0.000 0.970 132 R CB -0.305 29.969 30.300 -0.042 0.000 0.864 132 R HN 0.204 nan 8.270 nan 0.000 0.440 133 C N 0.841 120.168 119.300 0.046 0.000 2.425 133 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 133 C C 1.966 177.005 174.990 0.082 0.000 1.280 133 C CA 0.650 59.723 59.018 0.092 0.000 1.744 133 C CB -0.646 27.182 27.740 0.148 0.000 1.989 133 C HN 0.474 nan 8.230 nan 0.000 0.491 134 D N 0.601 121.041 120.400 0.068 0.000 2.117 134 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 134 D C 2.125 178.448 176.300 0.038 0.000 0.987 134 D CA 1.103 55.137 54.000 0.058 0.000 0.829 134 D CB -0.503 40.327 40.800 0.051 0.000 0.961 134 D HN 0.593 nan 8.370 nan 0.000 0.460 135 E N 0.210 120.425 120.200 0.026 0.000 2.058 135 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 135 E C 2.383 178.988 176.600 0.007 0.000 0.997 135 E CA 0.554 56.961 56.400 0.012 0.000 0.801 135 E CB -0.136 29.567 29.700 0.004 0.000 0.746 135 E HN 0.265 nan 8.360 nan 0.000 0.450 136 L N 0.482 121.711 121.223 0.011 0.000 2.046 136 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 136 L C 2.602 179.463 176.870 -0.015 0.000 1.077 136 L CA 1.151 55.990 54.840 -0.003 0.000 0.747 136 L CB -0.474 41.592 42.059 0.012 0.000 0.896 136 L HN 0.145 nan 8.230 nan 0.000 0.432 137 A N -0.205 122.624 122.820 0.015 0.000 1.898 137 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 137 A C 2.410 180.001 177.584 0.010 0.000 1.181 137 A CA 1.398 53.446 52.037 0.018 0.000 0.620 137 A CB -0.450 18.596 19.000 0.076 0.000 0.819 137 A HN 0.285 nan 8.150 nan 0.000 0.442 138 R N -0.707 119.802 120.500 0.015 0.000 2.075 138 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 138 R C 2.505 178.802 176.300 -0.004 0.000 1.126 138 R CA 1.186 57.291 56.100 0.010 0.000 0.963 138 R CB -0.411 29.896 30.300 0.012 0.000 0.858 138 R HN 0.513 nan 8.270 nan 0.000 0.435 139 A N 1.000 123.813 122.820 -0.012 0.000 1.902 139 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 139 A C 2.325 179.888 177.584 -0.035 0.000 1.181 139 A CA 1.727 53.750 52.037 -0.022 0.000 0.623 139 A CB -0.610 18.375 19.000 -0.025 0.000 0.818 139 A HN 0.423 nan 8.150 nan 0.000 0.443 140 A N -0.111 122.680 122.820 -0.049 0.000 1.902 140 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 140 A C 2.497 180.051 177.584 -0.049 0.000 1.181 140 A CA 2.081 54.072 52.037 -0.076 0.000 0.623 140 A CB -1.021 17.900 19.000 -0.131 0.000 0.818 140 A HN 1.098 nan 8.150 nan 0.000 0.443 141 A N -0.886 121.922 122.820 -0.020 0.000 1.972 141 A HA -0.099 4.220 4.320 -0.000 0.000 0.219 141 A C 2.019 179.596 177.584 -0.012 0.000 1.169 141 A CA 1.781 53.817 52.037 -0.002 0.000 0.635 141 A CB -0.470 18.537 19.000 0.012 0.000 0.810 141 A HN 0.439 nan 8.150 nan 0.000 0.446 142 M N -0.572 119.018 119.600 -0.016 0.000 2.632 142 M HA 0.032 4.512 4.480 -0.000 0.000 0.256 142 M C 0.605 176.891 176.300 -0.023 0.000 1.080 142 M CA 0.841 56.131 55.300 -0.017 0.000 1.084 142 M CB -0.873 31.718 32.600 -0.015 0.000 1.439 142 M HN 0.445 nan 8.290 nan 0.000 0.509 143 N N 0.809 119.490 118.700 -0.032 0.000 2.639 143 N HA 0.170 4.910 4.740 -0.000 0.000 0.265 143 N C -2.800 172.676 175.510 -0.055 0.000 1.689 143 N CA -0.839 52.188 53.050 -0.039 0.000 0.813 143 N CB 1.384 39.847 38.487 -0.040 0.000 1.353 143 N HN 0.020 nan 8.380 nan 0.000 0.510 144 P HA 0.052 nan 4.420 nan 0.000 0.265 144 P C 0.553 177.800 177.300 -0.088 0.000 1.193 144 P CA 0.343 63.400 63.100 -0.073 0.000 0.765 144 P CB 0.854 32.535 31.700 -0.032 0.000 0.823 145 T N -0.058 114.411 114.554 -0.141 0.000 3.058 145 T HA 0.323 4.673 4.350 -0.000 0.000 0.278 145 T C 0.491 175.105 174.700 -0.143 0.000 0.974 145 T CA -0.146 61.883 62.100 -0.118 0.000 0.893 145 T CB -0.054 68.749 68.868 -0.108 0.000 1.138 145 T HN 0.219 nan 8.240 nan 0.000 0.529 146 L N 0.555 121.639 121.223 -0.232 0.000 2.283 146 L HA 0.704 5.044 4.340 -0.000 0.000 0.259 146 L C -0.571 176.262 176.870 -0.061 0.000 1.027 146 L CA -1.204 53.498 54.840 -0.230 0.000 0.828 146 L CB 2.376 44.115 42.059 -0.533 0.000 1.380 146 L HN 0.112 nan 8.230 nan 0.000 0.425 147 E N 0.475 120.725 120.200 0.083 0.000 2.171 147 E HA 0.112 4.462 4.350 -0.000 0.000 0.271 147 E C -1.356 175.451 176.600 0.344 0.000 0.916 147 E CA -0.654 55.858 56.400 0.187 0.000 0.774 147 E CB 1.619 31.383 29.700 0.106 0.000 1.128 147 E HN 0.455 nan 8.360 nan 0.000 0.403 148 D N 3.732 124.322 120.400 0.318 0.000 2.517 148 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 148 D C 0.938 177.317 176.300 0.132 0.000 1.158 148 D CA 0.168 54.261 54.000 0.156 0.000 0.992 148 D CB 0.429 41.207 40.800 -0.036 0.000 1.058 148 D HN 0.522 nan 8.370 nan 0.000 0.516 149 T N 1.357 115.983 114.554 0.120 0.000 2.760 149 T HA -0.155 4.194 4.350 -0.000 0.000 0.269 149 T C 1.665 176.402 174.700 0.061 0.000 1.047 149 T CA 1.916 64.067 62.100 0.084 0.000 1.139 149 T CB -0.151 68.755 68.868 0.063 0.000 0.855 149 T HN 0.455 nan 8.240 nan 0.000 0.471 150 G N -1.030 107.796 108.800 0.043 0.000 2.920 150 G HA2 0.074 4.034 3.960 -0.000 0.000 0.208 150 G HA3 0.074 4.034 3.960 -0.000 0.000 0.208 150 G C 0.253 175.170 174.900 0.029 0.000 1.159 150 G CA -0.339 44.769 45.100 0.013 0.000 0.784 150 G HN 0.678 nan 8.290 nan 0.000 0.535 151 Y N 1.289 121.566 120.300 -0.038 0.000 2.465 151 Y HA 0.464 5.013 4.550 -0.000 0.000 0.331 151 Y C -0.025 175.863 175.900 -0.022 0.000 1.102 151 Y CA -0.543 57.536 58.100 -0.035 0.000 1.358 151 Y CB 0.673 39.115 38.460 -0.031 0.000 1.213 151 Y HN 0.029 nan 8.280 nan 0.000 0.525 152 Q N 4.332 123.681 119.800 -0.752 0.000 2.353 152 Q HA 0.449 4.789 4.340 -0.000 0.000 0.268 152 Q C -0.723 174.804 176.000 -0.788 0.000 1.045 152 Q CA -0.682 54.757 55.803 -0.608 0.000 0.811 152 Q CB 2.027 30.591 28.738 -0.290 0.000 1.305 152 Q HN 0.720 nan 8.270 nan 0.000 0.447 153 V N 0.000 119.603 119.914 -0.518 0.000 2.409 153 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 153 V CA 0.000 62.122 62.300 -0.296 0.000 1.235 153 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556