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 1nn5_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR XXXXXERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.303 176.300 0.005 0.000 0.893 4 R CA 0.000 56.103 56.100 0.005 0.000 0.921 4 R CB 0.000 30.305 30.300 0.009 0.000 0.687 5 R N 0.883 121.384 120.500 0.000 0.000 2.679 5 R HA 0.486 4.825 4.340 -0.001 0.000 0.269 5 R C 0.326 176.622 176.300 -0.007 0.000 1.076 5 R CA -0.087 56.011 56.100 -0.004 0.000 1.160 5 R CB 0.486 30.780 30.300 -0.009 0.000 1.054 5 R HN 0.452 nan 8.270 nan 0.000 0.507 6 G N -0.245 108.548 108.800 -0.012 0.000 2.599 6 G HA2 0.447 4.406 3.960 -0.001 0.000 0.264 6 G HA3 0.447 4.406 3.960 -0.001 0.000 0.264 6 G C -0.801 174.074 174.900 -0.042 0.000 1.200 6 G CA -0.534 44.553 45.100 -0.023 0.000 0.896 6 G HN 0.821 nan 8.290 nan 0.000 0.536 7 A N -0.456 122.327 122.820 -0.062 0.000 2.295 7 A HA 0.619 4.938 4.320 -0.001 0.000 0.318 7 A C -0.645 176.880 177.584 -0.097 0.000 1.134 7 A CA -0.519 51.471 52.037 -0.079 0.000 0.827 7 A CB 1.359 20.304 19.000 -0.092 0.000 1.136 7 A HN 0.910 nan 8.150 nan 0.000 0.493 8 L N 2.933 124.088 121.223 -0.114 0.000 2.277 8 L HA 0.587 4.927 4.340 -0.001 0.000 0.284 8 L C -0.982 175.783 176.870 -0.174 0.000 1.028 8 L CA -0.001 54.747 54.840 -0.153 0.000 0.835 8 L CB 0.141 42.095 42.059 -0.175 0.000 1.215 8 L HN 0.528 nan 8.230 nan 0.000 0.425 9 I N 5.640 126.112 120.570 -0.164 0.000 2.362 9 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 9 I C -0.623 175.400 176.117 -0.157 0.000 0.994 9 I CA -0.771 60.438 61.300 -0.152 0.000 1.158 9 I CB 1.859 39.786 38.000 -0.121 0.000 1.315 9 I HN 0.225 nan 8.210 nan 0.000 0.451 10 V N 7.307 127.126 119.914 -0.159 0.000 2.581 10 V HA 0.444 4.563 4.120 -0.001 0.000 0.303 10 V C -0.307 175.754 176.094 -0.055 0.000 1.041 10 V CA -0.649 61.588 62.300 -0.105 0.000 0.907 10 V CB 2.138 33.917 31.823 -0.072 0.000 0.994 10 V HN 0.385 nan 8.190 nan 0.000 0.442 11 L N 4.891 126.111 121.223 -0.004 0.000 2.313 11 L HA 0.631 4.970 4.340 -0.001 0.000 0.283 11 L C 0.102 176.999 176.870 0.045 0.000 1.013 11 L CA 0.159 54.996 54.840 -0.006 0.000 0.816 11 L CB 1.448 43.494 42.059 -0.023 0.000 1.236 11 L HN 0.565 nan 8.230 nan 0.000 0.419 12 E N 1.457 121.665 120.200 0.013 0.000 2.378 12 E HA 0.914 5.264 4.350 -0.001 0.000 0.265 12 E C -0.493 175.847 176.600 -0.432 0.000 0.932 12 E CA -0.810 55.593 56.400 0.005 0.000 0.795 12 E CB 2.576 32.439 29.700 0.272 0.000 1.296 12 E HN 0.636 nan 8.360 nan 0.000 0.438 13 G N -0.606 107.797 108.800 -0.661 0.000 2.339 13 G HA2 0.251 4.211 3.960 -0.001 0.000 0.302 13 G HA3 0.251 4.211 3.960 -0.001 0.000 0.302 13 G C -0.441 174.233 174.900 -0.378 0.000 1.425 13 G CA -0.358 44.112 45.100 -1.050 0.000 0.899 13 G HN 0.403 nan 8.290 nan 0.000 0.619 14 V N -1.161 118.624 119.914 -0.214 0.000 3.503 14 V HA 0.480 4.600 4.120 -0.001 0.000 0.300 14 V C 0.387 176.565 176.094 0.140 0.000 1.099 14 V CA -0.464 61.916 62.300 0.134 0.000 1.117 14 V CB 0.467 32.376 31.823 0.143 0.000 1.122 14 V HN 0.636 nan 8.190 nan 0.000 0.476 15 D N 1.110 121.657 120.400 0.245 0.000 2.488 15 D HA 0.219 4.859 4.640 -0.001 0.000 0.238 15 D C 1.026 177.386 176.300 0.101 0.000 1.138 15 D CA 0.751 54.865 54.000 0.189 0.000 0.873 15 D CB -0.019 40.919 40.800 0.230 0.000 1.183 15 D HN 0.713 nan 8.370 nan 0.000 0.458 16 R N 0.851 121.391 120.500 0.067 0.000 3.963 16 R HA -0.258 4.081 4.340 -0.001 0.000 0.394 16 R C 0.969 177.274 176.300 0.008 0.000 1.131 16 R CA 0.764 56.886 56.100 0.036 0.000 1.059 16 R CB -2.015 28.311 30.300 0.044 0.000 1.614 16 R HN 0.457 nan 8.270 nan 0.000 0.546 17 A N 0.473 123.281 122.820 -0.019 0.000 2.121 17 A HA 0.270 4.589 4.320 -0.001 0.000 0.218 17 A C 1.749 179.299 177.584 -0.057 0.000 1.154 17 A CA 1.743 53.742 52.037 -0.064 0.000 0.679 17 A CB 0.024 18.930 19.000 -0.156 0.000 0.795 17 A HN 1.038 nan 8.150 nan 0.000 0.458 18 G N -1.232 107.546 108.800 -0.037 0.000 2.143 18 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.175 18 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.175 18 G C 0.767 175.648 174.900 -0.031 0.000 1.004 18 G CA 0.497 45.580 45.100 -0.028 0.000 0.671 18 G HN 0.454 nan 8.290 nan 0.000 0.512 19 K N 0.587 120.965 120.400 -0.037 0.000 2.009 19 K HA -0.063 4.257 4.320 -0.001 0.000 0.210 19 K C 2.606 179.196 176.600 -0.015 0.000 1.049 19 K CA 1.852 58.120 56.287 -0.031 0.000 0.929 19 K CB -0.249 32.240 32.500 -0.019 0.000 0.714 19 K HN 0.321 nan 8.250 nan 0.000 0.440 20 S N 0.380 116.075 115.700 -0.009 0.000 2.371 20 S HA -0.096 4.373 4.470 -0.001 0.000 0.224 20 S C 2.076 176.665 174.600 -0.018 0.000 1.029 20 S CA 1.526 59.719 58.200 -0.011 0.000 0.978 20 S CB -0.311 62.885 63.200 -0.006 0.000 0.833 20 S HN 0.325 nan 8.310 nan 0.000 0.466 21 T N 2.522 117.065 114.554 -0.018 0.000 2.652 21 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 21 T C 1.920 176.605 174.700 -0.026 0.000 1.039 21 T CA 1.174 63.259 62.100 -0.025 0.000 1.153 21 T CB -0.321 68.534 68.868 -0.022 0.000 0.863 21 T HN 0.287 nan 8.240 nan 0.000 0.428 22 Q N 1.026 120.820 119.800 -0.010 0.000 2.224 22 Q HA -0.038 4.301 4.340 -0.001 0.000 0.203 22 Q C 2.768 178.778 176.000 0.016 0.000 0.970 22 Q CA 1.443 57.256 55.803 0.017 0.000 0.865 22 Q CB -0.595 28.156 28.738 0.022 0.000 0.922 22 Q HN 0.726 nan 8.270 nan 0.000 0.445 23 S N 0.577 116.273 115.700 -0.006 0.000 2.368 23 S HA -0.094 4.376 4.470 -0.001 0.000 0.224 23 S C 1.956 176.545 174.600 -0.018 0.000 1.029 23 S CA 0.596 58.788 58.200 -0.013 0.000 0.988 23 S CB -0.245 62.942 63.200 -0.022 0.000 0.838 23 S HN 0.271 nan 8.310 nan 0.000 0.462 24 R N 1.576 122.059 120.500 -0.028 0.000 2.073 24 R HA 0.048 4.387 4.340 -0.001 0.000 0.234 24 R C 2.562 178.833 176.300 -0.048 0.000 1.134 24 R CA 1.567 57.645 56.100 -0.038 0.000 0.952 24 R CB -0.305 29.969 30.300 -0.043 0.000 0.850 24 R HN 0.462 nan 8.270 nan 0.000 0.433 25 K N 0.430 120.785 120.400 -0.075 0.000 2.148 25 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 25 K C 2.032 178.610 176.600 -0.037 0.000 1.050 25 K CA 0.813 56.998 56.287 -0.171 0.000 0.942 25 K CB -0.157 32.115 32.500 -0.380 0.000 0.724 25 K HN 0.033 nan 8.250 nan 0.000 0.446 26 L N 0.851 122.122 121.223 0.079 0.000 2.027 26 L HA -0.128 4.211 4.340 -0.001 0.000 0.206 26 L C 1.968 178.876 176.870 0.064 0.000 1.074 26 L CA 1.474 56.398 54.840 0.141 0.000 0.745 26 L CB -0.333 41.766 42.059 0.067 0.000 0.898 26 L HN -0.133 nan 8.230 nan 0.000 0.433 27 V N 0.102 120.025 119.914 0.016 0.000 2.343 27 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 27 V C 2.607 178.711 176.094 0.015 0.000 1.051 27 V CA 1.970 64.272 62.300 0.002 0.000 1.036 27 V CB -0.730 31.084 31.823 -0.016 0.000 0.654 27 V HN 0.643 nan 8.190 nan 0.000 0.451 28 E N 0.489 120.692 120.200 0.005 0.000 2.058 28 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 28 E C 2.203 178.824 176.600 0.035 0.000 0.997 28 E CA 1.560 57.962 56.400 0.003 0.000 0.801 28 E CB -0.234 29.447 29.700 -0.033 0.000 0.746 28 E HN 0.555 nan 8.360 nan 0.000 0.450 29 A N 1.061 123.926 122.820 0.074 0.000 1.898 29 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 29 A C 2.241 179.895 177.584 0.117 0.000 1.181 29 A CA 1.035 53.148 52.037 0.127 0.000 0.620 29 A CB -0.590 18.573 19.000 0.272 0.000 0.819 29 A HN 0.316 nan 8.150 nan 0.000 0.442 30 L N -0.811 120.475 121.223 0.104 0.000 2.017 30 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 30 L C 2.709 179.690 176.870 0.184 0.000 1.073 30 L CA 1.371 56.300 54.840 0.148 0.000 0.745 30 L CB -0.727 41.335 42.059 0.006 0.000 0.894 30 L HN 0.475 nan 8.230 nan 0.000 0.432 31 C N -0.231 119.128 119.300 0.099 0.000 2.425 31 C HA -0.096 4.364 4.460 -0.001 0.000 0.277 31 C C 3.065 178.085 174.990 0.050 0.000 1.280 31 C CA 0.626 59.687 59.018 0.071 0.000 1.744 31 C CB -1.051 26.711 27.740 0.037 0.000 1.989 31 C HN 0.601 nan 8.230 nan 0.000 0.491 32 A N 0.031 122.880 122.820 0.050 0.000 2.067 32 A HA 0.251 4.571 4.320 -0.001 0.000 0.219 32 A C 2.010 179.609 177.584 0.025 0.000 1.158 32 A CA 1.571 53.627 52.037 0.031 0.000 0.661 32 A CB -0.403 18.616 19.000 0.032 0.000 0.801 32 A HN 0.584 nan 8.150 nan 0.000 0.452 33 A N -1.664 121.184 122.820 0.046 0.000 2.415 33 A HA 0.460 4.780 4.320 -0.001 0.000 0.248 33 A C 1.575 179.092 177.584 -0.112 0.000 1.299 33 A CA 0.905 52.946 52.037 0.006 0.000 0.899 33 A CB -0.980 18.065 19.000 0.075 0.000 0.997 33 A HN 1.742 nan 8.150 nan 0.000 0.506 34 G N -0.824 107.928 108.800 -0.079 0.000 2.179 34 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 34 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 34 G C 0.189 174.999 174.900 -0.150 0.000 0.977 34 G CA 0.355 45.382 45.100 -0.122 0.000 0.641 34 G HN 0.686 nan 8.290 nan 0.000 0.533 35 H N 0.190 119.256 119.070 -0.006 0.000 2.547 35 H HA 0.428 4.984 4.556 -0.000 0.000 0.362 35 H C 0.738 176.061 175.328 -0.010 0.000 1.181 35 H CA -0.102 55.941 56.048 -0.009 0.000 1.376 35 H CB 0.620 30.376 29.762 -0.010 0.000 1.488 35 H HN 0.234 nan 8.280 nan 0.000 0.583 36 R N 0.868 121.446 120.500 0.129 0.000 2.198 36 R HA 0.559 4.898 4.340 -0.001 0.000 0.339 36 R C -0.701 175.629 176.300 0.049 0.000 1.020 36 R CA -0.454 55.685 56.100 0.064 0.000 0.864 36 R CB 0.910 31.232 30.300 0.036 0.000 1.105 36 R HN 0.566 nan 8.270 nan 0.000 0.463 37 A N 3.207 126.046 122.820 0.031 0.000 2.486 37 A HA 0.540 4.860 4.320 -0.001 0.000 0.300 37 A C -1.036 176.542 177.584 -0.011 0.000 1.048 37 A CA -0.798 51.238 52.037 -0.002 0.000 0.696 37 A CB 1.690 20.681 19.000 -0.015 0.000 1.278 37 A HN 0.683 nan 8.150 nan 0.000 0.405 38 E N 0.214 120.398 120.200 -0.026 0.000 2.393 38 E HA 0.509 4.859 4.350 -0.001 0.000 0.273 38 E C -1.632 174.941 176.600 -0.045 0.000 0.918 38 E CA -0.940 55.441 56.400 -0.031 0.000 0.773 38 E CB 2.629 32.312 29.700 -0.028 0.000 1.275 38 E HN 0.497 nan 8.360 nan 0.000 0.451 39 L N 2.543 123.736 121.223 -0.049 0.000 2.307 39 L HA 0.501 4.841 4.340 -0.001 0.000 0.282 39 L C -1.507 175.309 176.870 -0.090 0.000 1.051 39 L CA -0.069 54.733 54.840 -0.064 0.000 0.804 39 L CB 0.571 42.596 42.059 -0.056 0.000 1.197 39 L HN 0.463 nan 8.230 nan 0.000 0.431 40 L N 4.947 126.101 121.223 -0.116 0.000 2.327 40 L HA 0.760 5.099 4.340 -0.001 0.000 0.258 40 L C -0.744 175.978 176.870 -0.247 0.000 1.024 40 L CA -1.083 53.636 54.840 -0.203 0.000 0.825 40 L CB 2.053 43.983 42.059 -0.216 0.000 1.386 40 L HN 0.659 nan 8.230 nan 0.000 0.417 41 R N 0.835 121.077 120.500 -0.431 0.000 2.739 41 R HA 0.600 4.940 4.340 -0.001 0.000 0.271 41 R C -2.245 173.660 176.300 -0.658 0.000 1.010 41 R CA -0.605 55.294 56.100 -0.336 0.000 0.897 41 R CB 1.429 31.639 30.300 -0.150 0.000 1.236 41 R HN 0.383 nan 8.270 nan 0.000 0.466 42 F N 1.456 121.453 119.950 0.079 0.000 2.565 42 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 42 F C -1.864 174.003 175.800 0.111 0.000 1.091 42 F CA -1.972 56.089 58.000 0.101 0.000 0.915 42 F CB 2.587 41.655 39.000 0.113 0.000 1.208 42 F HN 0.364 nan 8.300 nan 0.000 0.453 43 P HA 0.022 nan 4.420 nan 0.000 0.272 43 P C -0.915 176.476 177.300 0.152 0.000 1.223 43 P CA -0.191 63.138 63.100 0.382 0.000 0.784 43 P CB 1.132 33.045 31.700 0.356 0.000 0.923 44 E N 2.075 122.354 120.200 0.131 0.000 2.001 44 E HA 0.106 4.455 4.350 -0.001 0.000 0.279 44 E C 0.636 177.253 176.600 0.028 0.000 1.045 44 E CA -0.155 56.231 56.400 -0.024 0.000 0.833 44 E CB 0.028 29.679 29.700 -0.081 0.000 1.077 44 E HN 0.196 nan 8.360 nan 0.000 0.397 45 R N 2.268 122.775 120.500 0.011 0.000 2.313 45 R HA -0.004 4.336 4.340 -0.001 0.000 0.199 45 R C 1.509 177.810 176.300 0.003 0.000 0.958 45 R CA 0.855 56.962 56.100 0.013 0.000 1.047 45 R CB 0.060 30.368 30.300 0.013 0.000 0.955 45 R HN 0.536 nan 8.270 nan 0.000 0.481 46 S N 0.075 115.773 115.700 -0.002 0.000 2.453 46 S HA -0.088 4.382 4.470 -0.001 0.000 0.231 46 S C 1.322 175.924 174.600 0.004 0.000 1.005 46 S CA 0.599 58.797 58.200 -0.003 0.000 0.949 46 S CB -0.288 62.906 63.200 -0.010 0.000 0.774 46 S HN 0.317 nan 8.310 nan 0.000 0.510 47 T N -0.395 114.166 114.554 0.012 0.000 2.824 47 T HA 0.408 4.758 4.350 -0.001 0.000 0.277 47 T C 0.782 175.487 174.700 0.009 0.000 0.975 47 T CA -0.574 61.536 62.100 0.016 0.000 0.966 47 T CB 0.835 69.723 68.868 0.033 0.000 1.054 47 T HN 0.242 nan 8.240 nan 0.000 0.533 48 E N 0.073 120.278 120.200 0.008 0.000 2.058 48 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 48 E C 2.015 178.611 176.600 -0.007 0.000 0.997 48 E CA 1.388 57.789 56.400 0.002 0.000 0.801 48 E CB -0.400 29.302 29.700 0.003 0.000 0.746 48 E HN 0.622 nan 8.360 nan 0.000 0.450 49 I N 0.917 121.485 120.570 -0.004 0.000 2.226 49 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 49 I C 2.578 178.668 176.117 -0.044 0.000 1.100 49 I CA 1.200 62.485 61.300 -0.025 0.000 1.374 49 I CB -0.592 37.401 38.000 -0.011 0.000 1.057 49 I HN 0.189 nan 8.210 nan 0.000 0.413 50 G N 0.899 109.691 108.800 -0.014 0.000 2.442 50 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 50 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 50 G C 1.725 176.611 174.900 -0.023 0.000 1.141 50 G CA 0.684 45.777 45.100 -0.012 0.000 0.763 50 G HN 0.338 nan 8.290 nan 0.000 0.554 51 K N -0.098 120.292 120.400 -0.016 0.000 2.097 51 K HA 0.084 4.403 4.320 -0.001 0.000 0.206 51 K C 2.474 179.063 176.600 -0.018 0.000 1.049 51 K CA 0.711 56.991 56.287 -0.012 0.000 0.933 51 K CB -0.275 32.221 32.500 -0.006 0.000 0.717 51 K HN 0.276 nan 8.250 nan 0.000 0.442 52 L N 0.826 122.029 121.223 -0.032 0.000 2.083 52 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 52 L C 2.287 179.126 176.870 -0.051 0.000 1.083 52 L CA 1.075 55.893 54.840 -0.037 0.000 0.752 52 L CB -0.470 41.556 42.059 -0.056 0.000 0.899 52 L HN 0.180 nan 8.230 nan 0.000 0.433 53 L N -1.210 119.942 121.223 -0.118 0.000 2.093 53 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 53 L C 2.829 179.692 176.870 -0.011 0.000 1.085 53 L CA 1.050 55.775 54.840 -0.191 0.000 0.755 53 L CB -0.450 41.372 42.059 -0.395 0.000 0.904 53 L HN 0.209 nan 8.230 nan 0.000 0.435 54 S N -0.887 114.812 115.700 -0.002 0.000 2.368 54 S HA -0.208 4.261 4.470 -0.001 0.000 0.224 54 S C 2.306 176.919 174.600 0.021 0.000 1.029 54 S CA 1.694 59.908 58.200 0.023 0.000 0.988 54 S CB -0.143 63.064 63.200 0.012 0.000 0.838 54 S HN 0.430 nan 8.310 nan 0.000 0.462 55 S N -0.478 115.236 115.700 0.023 0.000 2.368 55 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 55 S C 1.726 176.348 174.600 0.037 0.000 1.030 55 S CA 1.460 59.672 58.200 0.021 0.000 0.999 55 S CB -0.747 62.467 63.200 0.023 0.000 0.844 55 S HN 0.741 nan 8.310 nan 0.000 0.459 56 Y N 1.906 122.171 120.300 -0.059 0.000 2.145 56 Y HA -0.033 4.517 4.550 -0.001 0.000 0.286 56 Y C 1.906 177.758 175.900 -0.079 0.000 1.145 56 Y CA 1.837 59.900 58.100 -0.061 0.000 1.148 56 Y CB -0.546 37.875 38.460 -0.065 0.000 0.981 56 Y HN 0.263 nan 8.280 nan 0.000 0.507 57 L N 0.024 121.186 121.223 -0.102 0.000 2.131 57 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 57 L C 2.234 178.971 176.870 -0.222 0.000 1.092 57 L CA 1.436 56.142 54.840 -0.223 0.000 0.759 57 L CB -0.505 41.556 42.059 0.003 0.000 0.903 57 L HN 0.313 nan 8.230 nan 0.000 0.435 58 Q N 0.068 119.788 119.800 -0.133 0.000 2.472 58 Q HA -0.061 4.279 4.340 -0.001 0.000 0.208 58 Q C 0.190 176.113 176.000 -0.129 0.000 0.958 58 Q CA 0.105 55.846 55.803 -0.104 0.000 0.932 58 Q CB 0.269 28.974 28.738 -0.054 0.000 1.007 58 Q HN 0.297 nan 8.270 nan 0.000 0.508 59 K N -0.851 119.433 120.400 -0.193 0.000 3.281 59 K HA -0.236 4.084 4.320 -0.001 0.000 0.295 59 K C 0.309 176.854 176.600 -0.092 0.000 1.233 59 K CA 0.788 56.967 56.287 -0.179 0.000 0.866 59 K CB -0.993 31.411 32.500 -0.161 0.000 1.265 59 K HN 0.160 nan 8.250 nan 0.000 0.482 60 K N 0.659 121.022 120.400 -0.062 0.000 2.400 60 K HA 0.015 4.334 4.320 -0.001 0.000 0.194 60 K C 0.602 177.200 176.600 -0.004 0.000 1.033 60 K CA 0.869 57.140 56.287 -0.027 0.000 1.021 60 K CB 0.489 32.978 32.500 -0.018 0.000 0.808 60 K HN 0.389 nan 8.250 nan 0.000 0.505 61 S N -0.015 115.690 115.700 0.009 0.000 2.556 61 S HA 0.372 4.842 4.470 -0.001 0.000 0.271 61 S C -1.671 172.991 174.600 0.104 0.000 1.135 61 S CA -1.192 57.039 58.200 0.053 0.000 0.858 61 S CB 2.241 65.482 63.200 0.068 0.000 1.114 61 S HN -0.134 nan 8.310 nan 0.000 0.468 62 D N 0.865 121.338 120.400 0.121 0.000 2.256 62 D HA 0.683 5.323 4.640 -0.001 0.000 0.246 62 D C -0.870 175.546 176.300 0.193 0.000 1.042 62 D CA -0.293 53.818 54.000 0.184 0.000 0.841 62 D CB 1.986 42.854 40.800 0.114 0.000 1.223 62 D HN 0.458 nan 8.370 nan 0.000 0.470 63 V N 1.429 121.492 119.914 0.247 0.000 2.686 63 V HA 0.138 4.258 4.120 -0.001 0.000 0.306 63 V C 0.256 176.394 176.094 0.074 0.000 1.065 63 V CA -1.004 61.334 62.300 0.063 0.000 0.894 63 V CB 2.276 34.003 31.823 -0.160 0.000 1.004 63 V HN 0.427 nan 8.190 nan 0.000 0.424 64 E N 2.592 122.845 120.200 0.088 0.000 2.502 64 E HA -0.069 4.281 4.350 -0.001 0.000 0.261 64 E C 0.398 177.094 176.600 0.160 0.000 0.974 64 E CA 0.212 56.699 56.400 0.144 0.000 0.936 64 E CB 0.955 30.744 29.700 0.148 0.000 0.926 64 E HN 0.671 nan 8.360 nan 0.000 0.459 65 D N 3.428 123.957 120.400 0.215 0.000 2.149 65 D HA -0.169 4.471 4.640 -0.001 0.000 0.198 65 D C 1.506 177.910 176.300 0.172 0.000 0.990 65 D CA 1.411 55.506 54.000 0.158 0.000 0.839 65 D CB -0.096 40.804 40.800 0.166 0.000 0.948 65 D HN 0.570 nan 8.370 nan 0.000 0.460 66 H N 0.091 119.376 119.070 0.358 0.000 2.326 66 H HA 0.042 4.597 4.556 -0.001 0.000 0.301 66 H C 2.384 177.952 175.328 0.400 0.000 1.081 66 H CA 1.417 57.735 56.048 0.450 0.000 1.334 66 H CB -0.228 29.698 29.762 0.273 0.000 1.385 66 H HN -0.047 nan 8.280 nan 0.000 0.504 67 S N -0.054 115.863 115.700 0.363 0.000 2.365 67 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 67 S C 2.381 177.061 174.600 0.133 0.000 1.039 67 S CA 1.259 59.587 58.200 0.213 0.000 1.033 67 S CB -0.580 62.691 63.200 0.118 0.000 0.887 67 S HN 0.233 nan 8.310 nan 0.000 0.447 68 V N 1.315 121.259 119.914 0.050 0.000 2.427 68 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 68 V C 2.185 178.374 176.094 0.158 0.000 1.051 68 V CA 2.294 64.536 62.300 -0.095 0.000 1.048 68 V CB -0.558 30.980 31.823 -0.475 0.000 0.666 68 V HN 0.593 nan 8.190 nan 0.000 0.456 69 H N -0.184 119.013 119.070 0.212 0.000 2.352 69 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 69 H C 1.979 177.457 175.328 0.249 0.000 1.097 69 H CA 2.508 58.731 56.048 0.293 0.000 1.311 69 H CB -0.192 29.757 29.762 0.312 0.000 1.377 69 H HN 0.433 nan 8.280 nan 0.000 0.504 70 L N -0.369 120.999 121.223 0.242 0.000 2.156 70 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 70 L C 2.431 179.327 176.870 0.043 0.000 1.095 70 L CA 0.670 55.580 54.840 0.116 0.000 0.770 70 L CB -0.340 41.829 42.059 0.183 0.000 0.914 70 L HN 0.318 nan 8.230 nan 0.000 0.439 71 L N -1.200 120.031 121.223 0.013 0.000 2.046 71 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 71 L C 2.542 179.365 176.870 -0.078 0.000 1.077 71 L CA 1.479 56.277 54.840 -0.069 0.000 0.747 71 L CB -0.569 41.385 42.059 -0.175 0.000 0.896 71 L HN 0.126 nan 8.230 nan 0.000 0.432 72 F N -0.498 119.408 119.950 -0.073 0.000 2.134 72 F HA -0.271 4.256 4.527 -0.001 0.000 0.299 72 F C 2.994 178.699 175.800 -0.160 0.000 1.097 72 F CA 1.718 59.661 58.000 -0.095 0.000 1.264 72 F CB -0.282 38.647 39.000 -0.118 0.000 1.001 72 F HN 0.041 nan 8.300 nan 0.000 0.479 73 S N -0.208 115.484 115.700 -0.014 0.000 2.371 73 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 73 S C 2.247 176.891 174.600 0.075 0.000 1.029 73 S CA 0.954 59.113 58.200 -0.068 0.000 0.978 73 S CB -0.476 62.686 63.200 -0.063 0.000 0.833 73 S HN 0.283 nan 8.310 nan 0.000 0.466 74 A N 2.062 124.947 122.820 0.110 0.000 1.940 74 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 74 A C 2.070 179.727 177.584 0.123 0.000 1.176 74 A CA 1.721 53.848 52.037 0.149 0.000 0.631 74 A CB -1.101 17.941 19.000 0.070 0.000 0.814 74 A HN 0.773 nan 8.150 nan 0.000 0.446 75 N N -0.613 118.130 118.700 0.071 0.000 2.289 75 N HA -0.155 4.585 4.740 -0.001 0.000 0.184 75 N C 1.944 177.524 175.510 0.116 0.000 1.016 75 N CA 1.037 54.155 53.050 0.114 0.000 0.872 75 N CB -0.080 38.486 38.487 0.131 0.000 0.973 75 N HN 0.537 nan 8.380 nan 0.000 0.433 76 R N -0.631 119.774 120.500 -0.158 0.000 2.062 76 R HA -0.065 4.275 4.340 -0.001 0.000 0.226 76 R C 1.991 178.143 176.300 -0.247 0.000 1.125 76 R CA 1.382 57.171 56.100 -0.517 0.000 0.966 76 R CB -0.318 29.381 30.300 -1.003 0.000 0.861 76 R HN 0.317 nan 8.270 nan 0.000 0.433 77 W N 2.078 123.300 121.300 -0.129 0.000 2.342 77 W HA -0.191 4.469 4.660 -0.001 0.000 0.297 77 W C 2.164 178.679 176.519 -0.006 0.000 1.213 77 W CA 1.376 58.681 57.345 -0.068 0.000 1.251 77 W CB -0.070 29.346 29.460 -0.072 0.000 1.136 77 W HN 0.297 nan 8.180 nan 0.000 0.526 78 E N -0.388 119.949 120.200 0.228 0.000 2.265 78 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 78 E C 1.538 178.231 176.600 0.154 0.000 0.996 78 E CA 0.973 57.474 56.400 0.168 0.000 0.832 78 E CB -0.411 29.366 29.700 0.129 0.000 0.756 78 E HN 0.266 nan 8.360 nan 0.000 0.491 79 Q N 0.517 120.422 119.800 0.175 0.000 2.360 79 Q HA 0.109 4.449 4.340 -0.001 0.000 0.202 79 Q C 2.112 178.192 176.000 0.133 0.000 0.915 79 Q CA 0.145 56.054 55.803 0.177 0.000 0.943 79 Q CB 0.809 29.738 28.738 0.318 0.000 1.064 79 Q HN 0.242 nan 8.270 nan 0.000 0.511 80 V N 1.630 121.610 119.914 0.111 0.000 2.343 80 V HA -0.180 3.940 4.120 -0.001 0.000 0.247 80 V C -0.721 175.425 176.094 0.086 0.000 1.051 80 V CA 1.832 64.179 62.300 0.078 0.000 1.036 80 V CB -1.409 30.470 31.823 0.092 0.000 0.654 80 V HN 0.212 nan 8.190 nan 0.000 0.451 81 P HA -0.147 nan 4.420 nan 0.000 0.216 81 P C 1.906 179.238 177.300 0.054 0.000 1.153 81 P CA 1.155 64.298 63.100 0.072 0.000 0.848 81 P CB -0.048 31.694 31.700 0.070 0.000 0.787 82 L N -0.855 120.402 121.223 0.056 0.000 2.027 82 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 82 L C 2.175 179.065 176.870 0.034 0.000 1.074 82 L CA 1.740 56.605 54.840 0.042 0.000 0.745 82 L CB -1.137 40.949 42.059 0.044 0.000 0.898 82 L HN -0.147 nan 8.230 nan 0.000 0.433 83 I N -0.410 120.186 120.570 0.044 0.000 2.163 83 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 83 I C 2.451 178.574 176.117 0.010 0.000 1.085 83 I CA 1.619 62.935 61.300 0.026 0.000 1.347 83 I CB -0.357 37.666 38.000 0.037 0.000 1.044 83 I HN 0.266 nan 8.210 nan 0.000 0.408 84 K N 0.240 120.651 120.400 0.019 0.000 2.097 84 K HA -0.226 4.093 4.320 -0.001 0.000 0.205 84 K C 2.057 178.664 176.600 0.012 0.000 1.050 84 K CA 1.369 57.664 56.287 0.014 0.000 0.938 84 K CB -0.166 32.350 32.500 0.026 0.000 0.718 84 K HN 0.344 nan 8.250 nan 0.000 0.442 85 E N 1.281 121.492 120.200 0.017 0.000 2.051 85 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 85 E C 1.744 178.349 176.600 0.007 0.000 0.991 85 E CA 1.163 57.571 56.400 0.013 0.000 0.799 85 E CB 0.266 29.976 29.700 0.017 0.000 0.748 85 E HN 0.052 nan 8.360 nan 0.000 0.449 86 K N 0.477 120.880 120.400 0.005 0.000 2.026 86 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 86 K C 2.369 178.965 176.600 -0.006 0.000 1.048 86 K CA 0.964 57.250 56.287 -0.002 0.000 0.929 86 K CB -0.478 32.019 32.500 -0.006 0.000 0.713 86 K HN 0.283 nan 8.250 nan 0.000 0.439 87 L N 1.555 122.772 121.223 -0.011 0.000 2.079 87 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 87 L C 2.672 179.537 176.870 -0.008 0.000 1.081 87 L CA 1.648 56.478 54.840 -0.016 0.000 0.752 87 L CB -0.753 41.292 42.059 -0.025 0.000 0.896 87 L HN 0.242 nan 8.230 nan 0.000 0.433 88 S N -0.724 114.975 115.700 -0.003 0.000 2.423 88 S HA -0.227 4.243 4.470 -0.001 0.000 0.231 88 S C 1.776 176.377 174.600 0.002 0.000 1.014 88 S CA 0.878 59.078 58.200 0.001 0.000 0.965 88 S CB -0.301 62.901 63.200 0.004 0.000 0.785 88 S HN 0.515 nan 8.310 nan 0.000 0.495 89 Q N 0.506 120.307 119.800 0.002 0.000 2.444 89 Q HA 0.319 4.659 4.340 -0.001 0.000 0.206 89 Q C 1.213 177.215 176.000 0.004 0.000 0.948 89 Q CA 0.296 56.100 55.803 0.003 0.000 0.946 89 Q CB 0.096 28.835 28.738 0.003 0.000 1.027 89 Q HN 0.816 nan 8.270 nan 0.000 0.513 90 G N 0.132 108.934 108.800 0.003 0.000 2.141 90 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.231 90 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.231 90 G C 0.006 174.912 174.900 0.010 0.000 0.984 90 G CA -0.111 44.994 45.100 0.008 0.000 0.660 90 G HN 0.197 nan 8.290 nan 0.000 0.525 91 V N 1.680 121.595 119.914 0.002 0.000 2.461 91 V HA 0.519 4.639 4.120 -0.001 0.000 0.275 91 V C 0.972 177.055 176.094 -0.018 0.000 1.047 91 V CA 0.090 62.389 62.300 -0.002 0.000 0.955 91 V CB 1.418 33.238 31.823 -0.005 0.000 0.988 91 V HN 0.276 nan 8.190 nan 0.000 0.471 92 T N 7.103 121.642 114.554 -0.026 0.000 2.832 92 T HA 0.508 4.858 4.350 -0.001 0.000 0.296 92 T C -0.169 174.495 174.700 -0.060 0.000 0.968 92 T CA -0.034 62.031 62.100 -0.058 0.000 1.107 92 T CB 0.250 69.062 68.868 -0.094 0.000 0.916 92 T HN 0.364 nan 8.240 nan 0.000 0.517 93 L N 3.768 124.947 121.223 -0.074 0.000 2.313 93 L HA 0.559 4.898 4.340 -0.001 0.000 0.283 93 L C -0.474 176.339 176.870 -0.094 0.000 1.013 93 L CA -1.032 53.762 54.840 -0.076 0.000 0.816 93 L CB 1.692 43.707 42.059 -0.074 0.000 1.236 93 L HN 0.310 nan 8.230 nan 0.000 0.419 94 V N 4.587 124.452 119.914 -0.081 0.000 2.347 94 V HA 0.363 4.483 4.120 -0.001 0.000 0.280 94 V C -0.058 175.991 176.094 -0.075 0.000 1.021 94 V CA -0.544 61.709 62.300 -0.079 0.000 0.847 94 V CB 1.907 33.694 31.823 -0.061 0.000 0.990 94 V HN 0.426 nan 8.190 nan 0.000 0.444 95 V N 3.730 123.599 119.914 -0.075 0.000 2.378 95 V HA 0.361 4.481 4.120 -0.001 0.000 0.288 95 V C -0.261 175.842 176.094 0.016 0.000 1.016 95 V CA -0.645 61.631 62.300 -0.040 0.000 0.840 95 V CB 1.884 33.671 31.823 -0.060 0.000 0.994 95 V HN 0.856 nan 8.190 nan 0.000 0.431 96 D N 6.269 126.680 120.400 0.019 0.000 2.422 96 D HA 0.373 5.012 4.640 -0.001 0.000 0.227 96 D C 0.299 176.678 176.300 0.131 0.000 1.190 96 D CA 0.095 54.123 54.000 0.046 0.000 0.905 96 D CB -0.120 40.682 40.800 0.003 0.000 1.034 96 D HN 0.586 nan 8.370 nan 0.000 0.507 97 R N 1.111 121.727 120.500 0.194 0.000 0.970 97 R HA -0.224 4.115 4.340 -0.001 0.000 0.431 97 R C -1.415 175.159 176.300 0.457 0.000 1.364 97 R CA 0.107 56.385 56.100 0.296 0.000 1.167 97 R CB -0.995 29.447 30.300 0.237 0.000 3.395 97 R HN 0.553 nan 8.270 nan 0.000 0.514 98 Y N -0.110 120.319 120.300 0.215 0.000 3.221 98 Y HA 0.551 5.101 4.550 -0.001 0.000 0.267 98 Y C 0.732 176.531 175.900 -0.169 0.000 2.095 98 Y CA 0.395 58.495 58.100 0.000 0.000 1.020 98 Y CB 0.005 38.446 38.460 -0.032 0.000 1.887 98 Y HN 0.579 nan 8.280 nan 0.000 0.454 99 A N 0.302 122.655 122.820 -0.779 0.000 2.019 99 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 99 A C 1.782 179.183 177.584 -0.305 0.000 1.164 99 A CA 1.811 53.404 52.037 -0.739 0.000 0.644 99 A CB -1.294 17.015 19.000 -1.151 0.000 0.805 99 A HN 0.569 nan 8.150 nan 0.000 0.449 100 F N 0.149 120.237 119.950 0.229 0.000 2.146 100 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 100 F C 2.798 178.792 175.800 0.323 0.000 1.096 100 F CA 1.337 59.604 58.000 0.445 0.000 1.275 100 F CB -0.593 38.812 39.000 0.675 0.000 1.008 100 F HN 0.105 nan 8.300 nan 0.000 0.480 101 S N 0.198 116.212 115.700 0.524 0.000 2.382 101 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 101 S C 2.471 177.149 174.600 0.130 0.000 1.027 101 S CA 1.138 59.573 58.200 0.391 0.000 0.991 101 S CB -1.039 62.325 63.200 0.275 0.000 0.823 101 S HN 0.516 nan 8.310 nan 0.000 0.469 102 G N 1.239 110.032 108.800 -0.011 0.000 2.446 102 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 102 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 102 G C 1.457 176.416 174.900 0.098 0.000 1.168 102 G CA 1.226 46.263 45.100 -0.105 0.000 0.771 102 G HN 0.435 nan 8.290 nan 0.000 0.551 103 V N 1.381 121.379 119.914 0.140 0.000 2.358 103 V HA -0.052 4.068 4.120 -0.001 0.000 0.246 103 V C 3.307 179.386 176.094 -0.025 0.000 1.047 103 V CA 1.949 64.328 62.300 0.131 0.000 1.035 103 V CB -0.753 31.149 31.823 0.132 0.000 0.658 103 V HN 0.486 nan 8.190 nan 0.000 0.452 104 A N -0.546 122.179 122.820 -0.158 0.000 1.902 104 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 104 A C 2.028 179.382 177.584 -0.382 0.000 1.181 104 A CA 1.730 53.505 52.037 -0.436 0.000 0.623 104 A CB -0.641 17.645 19.000 -1.191 0.000 0.818 104 A HN 0.452 nan 8.150 nan 0.000 0.443 105 F N 0.332 120.105 119.950 -0.296 0.000 2.128 105 F HA -0.082 4.445 4.527 -0.000 0.000 0.295 105 F C 2.791 178.445 175.800 -0.244 0.000 1.100 105 F CA 1.930 59.765 58.000 -0.275 0.000 1.260 105 F CB -0.894 37.913 39.000 -0.322 0.000 1.009 105 F HN 0.115 nan 8.300 nan 0.000 0.476 106 T N -0.817 113.720 114.554 -0.028 0.000 2.867 106 T HA -0.090 4.260 4.350 -0.001 0.000 0.268 106 T C 2.276 176.786 174.700 -0.316 0.000 1.057 106 T CA 1.279 63.244 62.100 -0.225 0.000 1.136 106 T CB -0.913 67.825 68.868 -0.217 0.000 0.874 106 T HN 0.415 nan 8.240 nan 0.000 0.466 107 G N 0.868 109.553 108.800 -0.192 0.000 2.470 107 G HA2 0.017 3.976 3.960 -0.001 0.000 0.220 107 G HA3 0.017 3.976 3.960 -0.001 0.000 0.220 107 G C 1.621 176.410 174.900 -0.185 0.000 1.121 107 G CA 0.724 45.747 45.100 -0.128 0.000 0.766 107 G HN 0.572 nan 8.290 nan 0.000 0.553 108 A N -0.114 122.499 122.820 -0.345 0.000 2.119 108 A HA 0.253 4.572 4.320 -0.001 0.000 0.216 108 A C 1.398 178.797 177.584 -0.309 0.000 1.152 108 A CA 0.426 52.152 52.037 -0.518 0.000 0.708 108 A CB 0.006 18.299 19.000 -1.179 0.000 0.805 108 A HN 0.369 nan 8.150 nan 0.000 0.460 109 K N 0.384 120.729 120.400 -0.092 0.000 2.168 109 K HA 0.465 4.784 4.320 -0.001 0.000 0.258 109 K C 0.461 177.164 176.600 0.172 0.000 1.010 109 K CA 0.279 56.641 56.287 0.125 0.000 0.929 109 K CB 0.310 32.889 32.500 0.132 0.000 0.998 109 K HN 0.337 nan 8.250 nan 0.000 0.479 110 E N 1.652 121.958 120.200 0.177 0.000 2.392 110 E HA -0.010 4.340 4.350 -0.001 0.000 0.264 110 E C 0.081 176.735 176.600 0.090 0.000 1.024 110 E CA -0.467 55.997 56.400 0.107 0.000 0.903 110 E CB -0.223 29.518 29.700 0.069 0.000 0.963 110 E HN 0.710 nan 8.360 nan 0.000 0.432 111 N N -0.573 118.116 118.700 -0.020 0.000 2.747 111 N HA -0.150 4.589 4.740 -0.001 0.000 0.249 111 N C -1.198 174.077 175.510 -0.392 0.000 1.107 111 N CA 1.138 54.085 53.050 -0.172 0.000 0.707 111 N CB -1.669 36.688 38.487 -0.216 0.000 1.054 111 N HN 0.527 nan 8.380 nan 0.000 0.555 112 F N 0.911 120.781 119.950 -0.133 0.000 2.434 112 F HA 0.283 4.810 4.527 -0.000 0.000 0.355 112 F C 0.849 176.603 175.800 -0.077 0.000 1.115 112 F CA -0.747 57.160 58.000 -0.156 0.000 1.010 112 F CB 1.099 39.995 39.000 -0.174 0.000 1.234 112 F HN -0.030 nan 8.300 nan 0.000 0.439 113 S N 3.319 119.070 115.700 0.086 0.000 2.585 113 S HA 0.286 4.755 4.470 -0.001 0.000 0.273 113 S C 1.231 175.896 174.600 0.108 0.000 1.339 113 S CA -0.768 57.479 58.200 0.078 0.000 1.028 113 S CB 0.993 64.230 63.200 0.061 0.000 0.906 113 S HN 0.712 nan 8.310 nan 0.000 0.528 114 L N 0.794 122.033 121.223 0.026 0.000 2.083 114 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 114 L C 2.507 179.352 176.870 -0.042 0.000 1.083 114 L CA 1.984 56.809 54.840 -0.025 0.000 0.752 114 L CB -0.755 41.259 42.059 -0.075 0.000 0.899 114 L HN 0.865 nan 8.230 nan 0.000 0.433 115 D N -0.651 119.739 120.400 -0.017 0.000 2.092 115 D HA -0.293 4.347 4.640 -0.001 0.000 0.193 115 D C 1.985 178.302 176.300 0.028 0.000 0.994 115 D CA 1.518 55.499 54.000 -0.031 0.000 0.828 115 D CB -0.204 40.599 40.800 0.005 0.000 0.963 115 D HN 0.301 nan 8.370 nan 0.000 0.450 116 W N 0.399 121.680 121.300 -0.031 0.000 2.338 116 W HA -0.221 4.438 4.660 -0.001 0.000 0.304 116 W C 2.299 178.832 176.519 0.025 0.000 1.212 116 W CA 1.410 58.763 57.345 0.013 0.000 1.264 116 W CB -0.419 29.061 29.460 0.033 0.000 1.142 116 W HN 0.127 nan 8.180 nan 0.000 0.512 117 C N 0.364 119.796 119.300 0.219 0.000 2.440 117 C HA -0.128 4.332 4.460 -0.001 0.000 0.278 117 C C 2.511 177.544 174.990 0.071 0.000 1.295 117 C CA 1.361 60.410 59.018 0.051 0.000 1.738 117 C CB -1.223 26.534 27.740 0.029 0.000 1.987 117 C HN 0.308 nan 8.230 nan 0.000 0.492 118 K N 0.234 120.574 120.400 -0.100 0.000 2.148 118 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 118 K C 2.301 178.891 176.600 -0.016 0.000 1.050 118 K CA 0.934 57.101 56.287 -0.199 0.000 0.942 118 K CB -0.143 31.970 32.500 -0.644 0.000 0.724 118 K HN 0.442 nan 8.250 nan 0.000 0.446 119 Q N 0.220 119.956 119.800 -0.107 0.000 2.077 119 Q HA -0.143 4.197 4.340 -0.001 0.000 0.206 119 Q C -0.760 175.236 176.000 -0.006 0.000 0.989 119 Q CA 1.687 57.444 55.803 -0.076 0.000 0.853 119 Q CB -1.623 27.000 28.738 -0.191 0.000 0.907 119 Q HN 0.301 nan 8.270 nan 0.000 0.418 120 P HA -0.098 nan 4.420 nan 0.000 0.218 120 P C 0.440 177.897 177.300 0.261 0.000 1.148 120 P CA 1.263 64.389 63.100 0.044 0.000 0.822 120 P CB -0.022 31.669 31.700 -0.014 0.000 0.784 121 D N -1.362 119.152 120.400 0.189 0.000 2.339 121 D HA 0.032 4.672 4.640 -0.001 0.000 0.217 121 D C 0.273 176.667 176.300 0.157 0.000 1.050 121 D CA 0.137 54.191 54.000 0.089 0.000 0.856 121 D CB 0.060 40.789 40.800 -0.119 0.000 0.922 121 D HN -0.012 nan 8.370 nan 0.000 0.518 122 V N 0.557 120.650 119.914 0.299 0.000 2.557 122 V HA 0.272 4.392 4.120 -0.001 0.000 0.301 122 V C 1.655 177.928 176.094 0.298 0.000 1.026 122 V CA 1.409 63.885 62.300 0.293 0.000 1.137 122 V CB 0.757 32.722 31.823 0.237 0.000 0.917 122 V HN 0.504 nan 8.190 nan 0.000 0.484 123 G N 3.858 112.772 108.800 0.189 0.000 2.213 123 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.226 123 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.226 123 G C 0.176 175.130 174.900 0.090 0.000 0.992 123 G CA -0.005 45.237 45.100 0.236 0.000 0.632 123 G HN 0.554 nan 8.290 nan 0.000 0.511 124 L N 1.710 122.763 121.223 -0.283 0.000 2.479 124 L HA 0.276 4.615 4.340 -0.001 0.000 0.270 124 L C -1.528 175.177 176.870 -0.275 0.000 1.236 124 L CA -1.492 52.962 54.840 -0.643 0.000 0.823 124 L CB 0.119 41.678 42.059 -0.832 0.000 1.098 124 L HN -0.054 nan 8.230 nan 0.000 0.500 125 P HA -0.050 nan 4.420 nan 0.000 0.261 125 P C -0.976 176.279 177.300 -0.074 0.000 1.183 125 P CA 0.310 63.357 63.100 -0.089 0.000 0.761 125 P CB 0.287 31.947 31.700 -0.066 0.000 0.785 126 K N 5.972 126.320 120.400 -0.087 0.000 2.312 126 K HA 0.264 4.583 4.320 -0.001 0.000 0.287 126 K C -2.329 174.205 176.600 -0.111 0.000 1.062 126 K CA -2.087 54.140 56.287 -0.099 0.000 0.934 126 K CB 0.049 32.498 32.500 -0.084 0.000 1.027 126 K HN 0.260 nan 8.250 nan 0.000 0.478 127 P HA -0.029 nan 4.420 nan 0.000 0.266 127 P C -0.452 176.759 177.300 -0.148 0.000 1.195 127 P CA -0.009 62.984 63.100 -0.179 0.000 0.768 127 P CB 0.593 32.186 31.700 -0.179 0.000 0.838 128 D N 0.956 121.272 120.400 -0.140 0.000 2.323 128 D HA 0.045 4.684 4.640 -0.001 0.000 0.209 128 D C 0.313 176.537 176.300 -0.127 0.000 0.973 128 D CA 1.125 55.057 54.000 -0.113 0.000 0.874 128 D CB 0.250 40.993 40.800 -0.094 0.000 0.930 128 D HN 0.121 nan 8.370 nan 0.000 0.521 129 L N 0.397 121.523 121.223 -0.161 0.000 2.543 129 L HA 0.286 4.626 4.340 -0.001 0.000 0.265 129 L C -1.691 175.037 176.870 -0.236 0.000 0.945 129 L CA -0.689 54.049 54.840 -0.170 0.000 0.869 129 L CB 2.351 44.336 42.059 -0.123 0.000 1.294 129 L HN -0.358 nan 8.230 nan 0.000 0.405 130 V N 6.224 125.938 119.914 -0.334 0.000 2.326 130 V HA 0.460 4.579 4.120 -0.001 0.000 0.281 130 V C -0.071 175.895 176.094 -0.213 0.000 1.015 130 V CA -0.460 61.562 62.300 -0.464 0.000 0.823 130 V CB 1.317 32.424 31.823 -1.194 0.000 1.009 130 V HN 0.625 nan 8.190 nan 0.000 0.436 131 L N 5.131 126.300 121.223 -0.091 0.000 2.290 131 L HA 0.496 4.836 4.340 -0.001 0.000 0.284 131 L C -0.565 176.369 176.870 0.107 0.000 1.078 131 L CA -0.132 54.719 54.840 0.019 0.000 0.815 131 L CB 0.946 42.990 42.059 -0.024 0.000 1.162 131 L HN 0.549 nan 8.230 nan 0.000 0.435 132 F N 4.419 124.395 119.950 0.044 0.000 2.375 132 F HA 0.440 4.967 4.527 -0.001 0.000 0.361 132 F C -0.607 175.169 175.800 -0.040 0.000 1.117 132 F CA -0.737 57.266 58.000 0.005 0.000 1.037 132 F CB 0.985 39.997 39.000 0.020 0.000 1.192 132 F HN 0.178 nan 8.300 nan 0.000 0.452 133 L N 6.343 127.226 121.223 -0.567 0.000 2.312 133 L HA 0.270 4.610 4.340 -0.001 0.000 0.287 133 L C 0.013 176.633 176.870 -0.417 0.000 1.091 133 L CA 0.320 54.947 54.840 -0.354 0.000 0.846 133 L CB 0.587 42.481 42.059 -0.274 0.000 1.219 133 L HN 0.546 nan 8.230 nan 0.000 0.439 134 Q N 3.265 122.989 119.800 -0.126 0.000 2.288 134 Q HA 0.609 4.949 4.340 -0.001 0.000 0.254 134 Q C -1.027 174.973 176.000 -0.001 0.000 0.932 134 Q CA -0.551 55.260 55.803 0.013 0.000 0.902 134 Q CB 2.048 30.876 28.738 0.149 0.000 1.203 134 Q HN 0.355 nan 8.270 nan 0.000 0.415 135 L N 1.940 123.174 121.223 0.019 0.000 2.565 135 L HA 0.183 4.523 4.340 -0.001 0.000 0.261 135 L C -1.215 175.682 176.870 0.045 0.000 0.932 135 L CA -0.520 54.331 54.840 0.019 0.000 0.878 135 L CB 2.172 44.227 42.059 -0.007 0.000 1.333 135 L HN 0.494 nan 8.230 nan 0.000 0.409 136 Q N 3.249 123.073 119.800 0.041 0.000 2.333 136 Q HA 0.118 4.457 4.340 -0.001 0.000 0.299 136 Q C 1.443 177.472 176.000 0.048 0.000 1.067 136 Q CA 0.870 56.699 55.803 0.044 0.000 0.943 136 Q CB 0.620 29.377 28.738 0.032 0.000 1.233 136 Q HN 0.891 nan 8.270 nan 0.000 0.401 137 L N 2.355 123.611 121.223 0.056 0.000 2.079 137 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 137 L C 2.277 179.177 176.870 0.049 0.000 1.081 137 L CA 2.865 57.741 54.840 0.060 0.000 0.752 137 L CB -1.914 40.182 42.059 0.062 0.000 0.896 137 L HN 0.853 nan 8.230 nan 0.000 0.433 138 A N -0.651 122.193 122.820 0.039 0.000 1.933 138 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 138 A C 2.152 179.754 177.584 0.031 0.000 1.175 138 A CA 1.600 53.657 52.037 0.033 0.000 0.628 138 A CB -0.723 18.292 19.000 0.026 0.000 0.814 138 A HN 0.686 nan 8.150 nan 0.000 0.444 139 D N 0.083 120.500 120.400 0.029 0.000 2.123 139 D HA -0.004 4.635 4.640 -0.001 0.000 0.200 139 D C 2.236 178.552 176.300 0.027 0.000 0.976 139 D CA 1.360 55.374 54.000 0.024 0.000 0.831 139 D CB -0.534 40.279 40.800 0.020 0.000 0.974 139 D HN 0.410 nan 8.370 nan 0.000 0.469 140 A N 1.246 124.086 122.820 0.032 0.000 1.986 140 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 140 A C 2.269 179.878 177.584 0.042 0.000 1.171 140 A CA 2.200 54.260 52.037 0.037 0.000 0.640 140 A CB -0.577 18.453 19.000 0.049 0.000 0.811 140 A HN 0.254 nan 8.150 nan 0.000 0.451 141 A N -0.621 122.225 122.820 0.043 0.000 2.066 141 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 141 A C 2.021 179.625 177.584 0.032 0.000 1.157 141 A CA 1.595 53.657 52.037 0.042 0.000 0.670 141 A CB -0.338 18.688 19.000 0.043 0.000 0.804 141 A HN 0.590 nan 8.150 nan 0.000 0.453 142 K N -0.060 120.356 120.400 0.027 0.000 2.217 142 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 142 K C 0.936 177.548 176.600 0.020 0.000 1.051 142 K CA 0.195 56.495 56.287 0.021 0.000 0.952 142 K CB -0.027 32.484 32.500 0.018 0.000 0.736 142 K HN 0.485 nan 8.250 nan 0.000 0.453 150 R N 0.026 120.334 120.500 -0.319 0.000 2.734 150 R HA 0.073 4.413 4.340 -0.001 0.000 0.266 150 R C -0.203 175.851 176.300 -0.409 0.000 1.044 150 R CA 1.074 56.849 56.100 -0.542 0.000 1.128 150 R CB 0.039 29.733 30.300 -1.009 0.000 1.010 150 R HN 0.726 nan 8.270 nan 0.000 0.461 151 Y N -1.546 118.595 120.300 -0.266 0.000 4.936 151 Y HA -0.293 4.256 4.550 -0.001 0.000 0.260 151 Y C -0.181 175.729 175.900 0.017 0.000 0.928 151 Y CA 0.519 58.419 58.100 -0.332 0.000 1.869 151 Y CB -0.920 37.541 38.460 0.001 0.000 1.344 151 Y HN 0.672 nan 8.280 nan 0.000 0.521 152 E N 2.274 122.555 120.200 0.135 0.000 2.028 152 E HA 0.197 4.547 4.350 -0.001 0.000 0.275 152 E C -0.235 176.434 176.600 0.116 0.000 1.171 152 E CA -0.054 56.434 56.400 0.147 0.000 1.186 152 E CB -0.223 29.532 29.700 0.091 0.000 1.256 152 E HN 0.510 nan 8.360 nan 0.000 0.474 153 N N -2.066 116.731 118.700 0.161 0.000 2.405 153 N HA 0.185 4.924 4.740 -0.001 0.000 0.274 153 N C 0.746 176.358 175.510 0.170 0.000 1.170 153 N CA -0.792 52.341 53.050 0.139 0.000 0.848 153 N CB 0.999 39.555 38.487 0.116 0.000 1.629 153 N HN 0.004 nan 8.380 nan 0.000 0.481 154 G N 0.516 109.390 108.800 0.123 0.000 2.476 154 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 154 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 154 G C 1.268 176.229 174.900 0.102 0.000 1.164 154 G CA 1.213 46.376 45.100 0.105 0.000 0.768 154 G HN 0.850 nan 8.290 nan 0.000 0.560 155 A N 0.055 122.939 122.820 0.107 0.000 1.933 155 A HA 0.098 4.418 4.320 -0.001 0.000 0.218 155 A C 2.196 179.831 177.584 0.085 0.000 1.175 155 A CA 1.533 53.620 52.037 0.083 0.000 0.628 155 A CB -0.493 18.559 19.000 0.087 0.000 0.814 155 A HN 0.402 nan 8.150 nan 0.000 0.444 156 F N 0.346 120.305 119.950 0.016 0.000 2.163 156 F HA -0.142 4.384 4.527 -0.001 0.000 0.297 156 F C 2.557 178.307 175.800 -0.084 0.000 1.094 156 F CA 1.778 59.766 58.000 -0.020 0.000 1.290 156 F CB -0.046 38.981 39.000 0.046 0.000 1.017 156 F HN 0.184 nan 8.300 nan 0.000 0.483 157 Q N 0.378 120.271 119.800 0.155 0.000 2.124 157 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 157 Q C 2.216 178.192 176.000 -0.040 0.000 0.977 157 Q CA 1.495 57.332 55.803 0.057 0.000 0.850 157 Q CB -0.655 28.173 28.738 0.150 0.000 0.901 157 Q HN 0.517 nan 8.270 nan 0.000 0.429 158 E N 1.312 121.495 120.200 -0.029 0.000 2.110 158 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 158 E C 1.866 178.400 176.600 -0.110 0.000 0.988 158 E CA 0.882 57.260 56.400 -0.036 0.000 0.804 158 E CB 0.117 29.806 29.700 -0.018 0.000 0.745 158 E HN 0.309 nan 8.360 nan 0.000 0.458 159 R N -0.028 120.337 120.500 -0.225 0.000 2.092 159 R HA -0.025 4.314 4.340 -0.001 0.000 0.231 159 R C 2.468 178.540 176.300 -0.380 0.000 1.119 159 R CA 1.092 57.009 56.100 -0.306 0.000 0.970 159 R CB -0.298 29.753 30.300 -0.416 0.000 0.864 159 R HN 0.116 nan 8.270 nan 0.000 0.440 160 A N 1.368 123.869 122.820 -0.532 0.000 1.898 160 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 160 A C 2.077 179.565 177.584 -0.161 0.000 1.181 160 A CA 0.967 52.670 52.037 -0.557 0.000 0.620 160 A CB -0.432 18.022 19.000 -0.910 0.000 0.819 160 A HN 0.220 nan 8.150 nan 0.000 0.442 161 L N -0.188 121.065 121.223 0.050 0.000 2.042 161 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 161 L C 2.378 179.390 176.870 0.238 0.000 1.076 161 L CA 1.821 56.842 54.840 0.302 0.000 0.749 161 L CB -0.553 41.655 42.059 0.248 0.000 0.893 161 L HN 0.244 nan 8.230 nan 0.000 0.432 162 R N -0.784 119.749 120.500 0.055 0.000 2.105 162 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 162 R C 2.339 178.639 176.300 0.000 0.000 1.135 162 R CA 1.630 57.741 56.100 0.018 0.000 0.967 162 R CB -1.796 28.467 30.300 -0.061 0.000 0.861 162 R HN 0.465 nan 8.270 nan 0.000 0.442 163 C N -0.141 119.107 119.300 -0.088 0.000 2.446 163 C HA -0.041 4.419 4.460 -0.001 0.000 0.277 163 C C 2.595 177.527 174.990 -0.096 0.000 1.275 163 C CA 0.246 59.182 59.018 -0.137 0.000 1.727 163 C CB -1.233 26.354 27.740 -0.254 0.000 2.010 163 C HN 0.358 nan 8.230 nan 0.000 0.486 164 F N 0.294 120.206 119.950 -0.063 0.000 2.095 164 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 164 F C 2.489 178.009 175.800 -0.467 0.000 1.104 164 F CA 2.112 59.999 58.000 -0.188 0.000 1.232 164 F CB -0.578 38.299 39.000 -0.205 0.000 0.987 164 F HN 0.360 nan 8.300 nan 0.000 0.475 165 H N -0.820 118.157 119.070 -0.157 0.000 2.421 165 H HA -0.148 4.408 4.556 -0.001 0.000 0.298 165 H C 2.196 177.383 175.328 -0.235 0.000 1.087 165 H CA 1.360 57.243 56.048 -0.275 0.000 1.330 165 H CB -0.066 29.579 29.762 -0.195 0.000 1.388 165 H HN 0.156 nan 8.280 nan 0.000 0.526 166 Q N 0.256 120.023 119.800 -0.056 0.000 2.119 166 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 166 Q C 2.414 178.364 176.000 -0.083 0.000 0.972 166 Q CA 0.885 56.647 55.803 -0.068 0.000 0.847 166 Q CB -0.207 28.499 28.738 -0.053 0.000 0.903 166 Q HN 0.525 nan 8.270 nan 0.000 0.433 167 L N -0.237 120.950 121.223 -0.061 0.000 2.201 167 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 167 L C 2.280 179.083 176.870 -0.112 0.000 1.105 167 L CA 0.633 55.531 54.840 0.096 0.000 0.775 167 L CB -0.328 41.968 42.059 0.396 0.000 0.913 167 L HN 0.211 nan 8.230 nan 0.000 0.440 168 M N -0.758 118.453 119.600 -0.649 0.000 2.557 168 M HA -0.116 4.364 4.480 -0.001 0.000 0.259 168 M C 1.759 177.744 176.300 -0.524 0.000 1.086 168 M CA 1.204 55.781 55.300 -1.205 0.000 1.096 168 M CB -0.094 31.751 32.600 -1.259 0.000 1.424 168 M HN 0.079 nan 8.290 nan 0.000 0.488 169 K N -0.001 120.258 120.400 -0.235 0.000 2.439 169 K HA -0.056 4.264 4.320 -0.001 0.000 0.197 169 K C 0.351 176.961 176.600 0.016 0.000 1.041 169 K CA 0.320 56.551 56.287 -0.092 0.000 0.970 169 K CB -0.075 32.391 32.500 -0.057 0.000 0.773 169 K HN 0.132 nan 8.250 nan 0.000 0.479 170 D N 1.593 122.059 120.400 0.111 0.000 2.348 170 D HA -0.039 4.601 4.640 -0.001 0.000 0.259 170 D C 0.861 177.332 176.300 0.285 0.000 1.296 170 D CA 0.227 54.378 54.000 0.251 0.000 0.931 170 D CB 1.048 42.113 40.800 0.442 0.000 1.067 170 D HN 0.189 nan 8.370 nan 0.000 0.503 171 T N -0.526 114.139 114.554 0.184 0.000 3.113 171 T HA -0.156 4.193 4.350 -0.001 0.000 0.263 171 T C 1.664 176.461 174.700 0.162 0.000 1.143 171 T CA 1.214 63.411 62.100 0.161 0.000 1.090 171 T CB -0.346 68.582 68.868 0.100 0.000 0.922 171 T HN 0.372 nan 8.240 nan 0.000 0.521 172 T N -0.315 114.351 114.554 0.186 0.000 3.072 172 T HA 0.278 4.628 4.350 -0.001 0.000 0.266 172 T C 0.499 175.273 174.700 0.124 0.000 1.127 172 T CA -0.014 62.176 62.100 0.150 0.000 1.107 172 T CB -0.494 68.478 68.868 0.174 0.000 0.910 172 T HN 0.403 nan 8.240 nan 0.000 0.513 173 L N 1.607 122.928 121.223 0.164 0.000 2.334 173 L HA 0.503 4.843 4.340 -0.001 0.000 0.273 173 L C 0.094 176.954 176.870 -0.017 0.000 1.013 173 L CA -1.119 53.726 54.840 0.009 0.000 0.816 173 L CB 1.546 43.532 42.059 -0.122 0.000 1.278 173 L HN -0.060 nan 8.230 nan 0.000 0.431 174 N N 1.868 120.485 118.700 -0.139 0.000 3.124 174 N HA 0.101 4.840 4.740 -0.001 0.000 0.284 174 N C -1.255 174.178 175.510 -0.127 0.000 1.209 174 N CA -0.354 52.649 53.050 -0.077 0.000 1.149 174 N CB -0.027 38.413 38.487 -0.079 0.000 1.434 174 N HN 0.282 nan 8.380 nan 0.000 0.529 175 W N 2.555 123.817 121.300 -0.063 0.000 2.238 175 W HA 0.335 4.995 4.660 -0.000 0.000 0.321 175 W C 0.462 176.951 176.519 -0.051 0.000 1.293 175 W CA -0.494 56.801 57.345 -0.084 0.000 1.204 175 W CB 0.841 30.239 29.460 -0.103 0.000 1.167 175 W HN -0.070 nan 8.180 nan 0.000 0.553 176 K N 4.509 125.031 120.400 0.204 0.000 2.463 176 K HA 0.365 4.685 4.320 -0.001 0.000 0.255 176 K C -0.444 176.250 176.600 0.157 0.000 0.942 176 K CA -0.927 55.437 56.287 0.129 0.000 0.814 176 K CB 1.625 34.157 32.500 0.054 0.000 1.122 176 K HN 0.275 nan 8.250 nan 0.000 0.425 177 M N 2.424 122.102 119.600 0.130 0.000 2.211 177 M HA 0.281 4.761 4.480 -0.001 0.000 0.356 177 M C 0.052 176.406 176.300 0.088 0.000 1.216 177 M CA -0.704 54.679 55.300 0.138 0.000 1.134 177 M CB 0.626 33.287 32.600 0.102 0.000 1.564 177 M HN 0.143 nan 8.290 nan 0.000 0.463 178 V N 2.238 122.198 119.914 0.078 0.000 2.540 178 V HA 0.192 4.312 4.120 -0.001 0.000 0.302 178 V C -0.293 175.815 176.094 0.023 0.000 1.035 178 V CA -1.028 61.290 62.300 0.030 0.000 0.873 178 V CB 2.029 33.853 31.823 0.000 0.000 0.992 178 V HN 0.734 nan 8.190 nan 0.000 0.428 179 D N 4.073 124.485 120.400 0.019 0.000 2.383 179 D HA 0.280 4.920 4.640 -0.001 0.000 0.245 179 D C 0.906 177.207 176.300 0.003 0.000 1.263 179 D CA 0.074 54.084 54.000 0.017 0.000 0.936 179 D CB 1.426 42.237 40.800 0.018 0.000 1.053 179 D HN 0.655 nan 8.370 nan 0.000 0.507 180 A N 2.859 125.673 122.820 -0.010 0.000 2.235 180 A HA -0.028 4.292 4.320 -0.001 0.000 0.208 180 A C 1.930 179.509 177.584 -0.009 0.000 1.172 180 A CA 0.689 52.714 52.037 -0.022 0.000 0.786 180 A CB -0.310 18.656 19.000 -0.056 0.000 0.804 180 A HN 0.520 nan 8.150 nan 0.000 0.479 181 S N -0.383 115.318 115.700 0.001 0.000 2.527 181 S HA 0.066 4.535 4.470 -0.001 0.000 0.222 181 S C 0.873 175.477 174.600 0.007 0.000 0.985 181 S CA -0.002 58.201 58.200 0.005 0.000 0.921 181 S CB -0.132 63.075 63.200 0.011 0.000 0.772 181 S HN 0.539 nan 8.310 nan 0.000 0.529 182 K N 2.175 122.579 120.400 0.007 0.000 2.136 182 K HA 0.289 4.608 4.320 -0.001 0.000 0.237 182 K C 0.706 177.313 176.600 0.010 0.000 1.048 182 K CA 0.126 56.418 56.287 0.009 0.000 0.880 182 K CB 0.209 32.715 32.500 0.010 0.000 1.105 182 K HN 0.418 nan 8.250 nan 0.000 0.507 183 S N -0.314 115.394 115.700 0.013 0.000 2.580 183 S HA 0.032 4.501 4.470 -0.001 0.000 0.266 183 S C 1.488 176.100 174.600 0.019 0.000 1.354 183 S CA -0.432 57.776 58.200 0.014 0.000 1.008 183 S CB 0.183 63.392 63.200 0.014 0.000 0.898 183 S HN 0.523 nan 8.310 nan 0.000 0.555 184 I N 0.888 121.467 120.570 0.016 0.000 2.194 184 I HA -0.174 3.995 4.170 -0.001 0.000 0.246 184 I C 2.605 178.752 176.117 0.049 0.000 1.093 184 I CA 1.561 62.873 61.300 0.019 0.000 1.355 184 I CB -0.382 37.618 38.000 -0.001 0.000 1.046 184 I HN 0.686 nan 8.210 nan 0.000 0.413 185 E N 0.715 120.943 120.200 0.047 0.000 2.106 185 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 185 E C 2.307 178.964 176.600 0.096 0.000 0.984 185 E CA 1.373 57.824 56.400 0.084 0.000 0.806 185 E CB -0.259 29.472 29.700 0.053 0.000 0.750 185 E HN 0.499 nan 8.360 nan 0.000 0.458 186 A N 0.937 123.789 122.820 0.053 0.000 1.898 186 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 186 A C 2.602 180.202 177.584 0.027 0.000 1.181 186 A CA 1.312 53.368 52.037 0.032 0.000 0.620 186 A CB -0.628 18.383 19.000 0.019 0.000 0.819 186 A HN 0.129 nan 8.150 nan 0.000 0.442 187 V N -0.210 119.726 119.914 0.038 0.000 2.343 187 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 187 V C 2.498 178.616 176.094 0.040 0.000 1.051 187 V CA 2.508 64.825 62.300 0.028 0.000 1.036 187 V CB -1.043 30.795 31.823 0.025 0.000 0.654 187 V HN 0.869 nan 8.190 nan 0.000 0.451 188 H N 0.818 119.878 119.070 -0.015 0.000 2.319 188 H HA -0.221 4.334 4.556 -0.001 0.000 0.299 188 H C 2.188 177.508 175.328 -0.014 0.000 1.092 188 H CA 2.363 58.401 56.048 -0.016 0.000 1.302 188 H CB -0.104 29.649 29.762 -0.014 0.000 1.373 188 H HN 0.447 nan 8.280 nan 0.000 0.497 189 E N 0.238 120.328 120.200 -0.183 0.000 2.077 189 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 189 E C 1.728 178.223 176.600 -0.176 0.000 0.989 189 E CA 1.674 57.932 56.400 -0.235 0.000 0.800 189 E CB -0.341 29.308 29.700 -0.085 0.000 0.746 189 E HN 0.561 nan 8.360 nan 0.000 0.452 190 D N -0.067 120.273 120.400 -0.100 0.000 2.104 190 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 190 D C 2.037 178.287 176.300 -0.084 0.000 0.994 190 D CA 1.247 55.206 54.000 -0.069 0.000 0.830 190 D CB -0.235 40.544 40.800 -0.034 0.000 0.959 190 D HN 0.312 nan 8.370 nan 0.000 0.452 191 I N 0.379 120.892 120.570 -0.095 0.000 2.315 191 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 191 I C 2.603 178.645 176.117 -0.124 0.000 1.117 191 I CA 0.684 61.933 61.300 -0.085 0.000 1.404 191 I CB -0.107 37.865 38.000 -0.046 0.000 1.071 191 I HN -0.062 nan 8.210 nan 0.000 0.419 192 R N 0.741 121.106 120.500 -0.226 0.000 2.081 192 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 192 R C 2.280 178.500 176.300 -0.133 0.000 1.131 192 R CA 1.474 57.442 56.100 -0.220 0.000 0.960 192 R CB -0.114 29.938 30.300 -0.414 0.000 0.856 192 R HN 0.158 nan 8.270 nan 0.000 0.436 193 V N 1.432 121.274 119.914 -0.120 0.000 2.427 193 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 193 V C 2.339 178.398 176.094 -0.059 0.000 1.051 193 V CA 1.508 63.765 62.300 -0.072 0.000 1.048 193 V CB -0.338 31.449 31.823 -0.060 0.000 0.666 193 V HN 0.327 nan 8.190 nan 0.000 0.456 194 L N -0.347 120.839 121.223 -0.062 0.000 2.083 194 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 194 L C 2.603 179.436 176.870 -0.062 0.000 1.083 194 L CA 1.579 56.389 54.840 -0.051 0.000 0.752 194 L CB -0.597 41.436 42.059 -0.043 0.000 0.899 194 L HN 0.286 nan 8.230 nan 0.000 0.433 195 S N -0.715 114.937 115.700 -0.080 0.000 2.368 195 S HA -0.144 4.326 4.470 -0.001 0.000 0.224 195 S C 1.861 176.393 174.600 -0.113 0.000 1.029 195 S CA 0.945 59.085 58.200 -0.101 0.000 0.988 195 S CB -0.157 62.976 63.200 -0.112 0.000 0.838 195 S HN 0.393 nan 8.310 nan 0.000 0.462 196 E N 1.245 121.389 120.200 -0.093 0.000 2.085 196 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 196 E C 1.541 178.120 176.600 -0.035 0.000 0.994 196 E CA 1.125 57.488 56.400 -0.061 0.000 0.801 196 E CB -0.359 29.341 29.700 0.001 0.000 0.743 196 E HN 0.439 nan 8.360 nan 0.000 0.453 197 D N 0.494 120.873 120.400 -0.035 0.000 2.117 197 D HA -0.097 4.542 4.640 -0.001 0.000 0.198 197 D C 1.876 178.156 176.300 -0.033 0.000 0.982 197 D CA 1.394 55.380 54.000 -0.024 0.000 0.828 197 D CB -0.292 40.494 40.800 -0.022 0.000 0.967 197 D HN 0.143 nan 8.370 nan 0.000 0.464 198 A N 0.648 123.438 122.820 -0.051 0.000 1.902 198 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 198 A C 2.373 179.922 177.584 -0.058 0.000 1.181 198 A CA 0.911 52.914 52.037 -0.057 0.000 0.623 198 A CB -0.748 18.207 19.000 -0.074 0.000 0.818 198 A HN 0.201 nan 8.150 nan 0.000 0.443 199 I N -0.355 120.170 120.570 -0.075 0.000 2.226 199 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 199 I C 2.940 179.045 176.117 -0.019 0.000 1.100 199 I CA 1.076 62.333 61.300 -0.071 0.000 1.374 199 I CB -0.297 37.617 38.000 -0.145 0.000 1.057 199 I HN 0.383 nan 8.210 nan 0.000 0.413 200 A N 0.606 123.425 122.820 -0.003 0.000 1.832 200 A HA -0.209 4.111 4.320 -0.001 0.000 0.214 200 A C 2.467 180.051 177.584 0.001 0.000 1.204 200 A CA 2.497 54.543 52.037 0.014 0.000 0.606 200 A CB -1.193 17.820 19.000 0.021 0.000 0.849 200 A HN 0.473 nan 8.150 nan 0.000 0.445 201 T N -2.865 111.685 114.554 -0.007 0.000 2.852 201 T HA 0.234 4.584 4.350 -0.001 0.000 0.256 201 T C 2.005 176.697 174.700 -0.014 0.000 1.038 201 T CA 1.525 63.620 62.100 -0.008 0.000 1.141 201 T CB -0.618 68.245 68.868 -0.008 0.000 0.869 201 T HN 0.570 nan 8.240 nan 0.000 0.439 202 A N 2.129 124.935 122.820 -0.023 0.000 2.019 202 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 202 A C 2.616 180.184 177.584 -0.026 0.000 1.164 202 A CA 2.206 54.225 52.037 -0.029 0.000 0.644 202 A CB -1.503 17.471 19.000 -0.044 0.000 0.805 202 A HN 0.788 nan 8.150 nan 0.000 0.449 203 T N -2.322 112.218 114.554 -0.024 0.000 3.072 203 T HA -0.010 4.340 4.350 -0.001 0.000 0.266 203 T C 1.234 175.927 174.700 -0.011 0.000 1.127 203 T CA 1.119 63.207 62.100 -0.019 0.000 1.107 203 T CB -0.289 68.569 68.868 -0.016 0.000 0.910 203 T HN 0.628 nan 8.240 nan 0.000 0.513 204 E N 1.213 121.408 120.200 -0.008 0.000 2.409 204 E HA 0.096 4.445 4.350 -0.001 0.000 0.198 204 E C 1.008 177.606 176.600 -0.003 0.000 1.024 204 E CA 0.779 57.177 56.400 -0.004 0.000 0.861 204 E CB -0.139 29.560 29.700 -0.002 0.000 0.788 204 E HN 0.788 nan 8.360 nan 0.000 0.521 205 K N 1.613 122.010 120.400 -0.006 0.000 2.281 205 K HA 0.441 4.760 4.320 -0.001 0.000 0.242 205 K C -2.883 173.713 176.600 -0.007 0.000 0.971 205 K CA -2.070 54.214 56.287 -0.004 0.000 0.834 205 K CB 0.241 32.739 32.500 -0.004 0.000 1.181 205 K HN -0.229 nan 8.250 nan 0.000 0.435 206 P HA 0.138 nan 4.420 nan 0.000 0.269 206 P C -0.270 177.024 177.300 -0.010 0.000 1.215 206 P CA -0.662 62.436 63.100 -0.004 0.000 0.780 206 P CB 0.369 32.070 31.700 0.002 0.000 0.898 207 L N 2.253 123.468 121.223 -0.012 0.000 2.559 207 L HA 0.297 4.637 4.340 -0.001 0.000 0.274 207 L C 0.726 177.587 176.870 -0.015 0.000 1.205 207 L CA 0.789 55.617 54.840 -0.021 0.000 0.907 207 L CB -0.667 41.379 42.059 -0.022 0.000 1.153 207 L HN 0.462 nan 8.230 nan 0.000 0.490 208 G N 4.099 112.885 108.800 -0.023 0.000 2.557 208 G HA2 0.414 4.374 3.960 -0.001 0.000 0.292 208 G HA3 0.414 4.374 3.960 -0.001 0.000 0.292 208 G C -0.955 173.933 174.900 -0.020 0.000 1.237 208 G CA -0.595 44.496 45.100 -0.014 0.000 0.978 208 G HN 0.718 nan 8.290 nan 0.000 0.498 209 E N -0.785 119.411 120.200 -0.007 0.000 2.187 209 E HA 0.289 4.638 4.350 -0.001 0.000 0.268 209 E C -0.938 175.644 176.600 -0.030 0.000 0.896 209 E CA -0.790 55.606 56.400 -0.007 0.000 0.766 209 E CB 2.518 32.242 29.700 0.039 0.000 1.142 209 E HN 0.263 nan 8.360 nan 0.000 0.408 210 L N 3.793 124.950 121.223 -0.111 0.000 2.410 210 L HA 0.060 4.400 4.340 -0.001 0.000 0.273 210 L C -0.321 176.527 176.870 -0.037 0.000 1.152 210 L CA 0.377 55.068 54.840 -0.248 0.000 0.855 210 L CB -0.173 41.568 42.059 -0.531 0.000 1.129 210 L HN 0.723 nan 8.230 nan 0.000 0.463 211 W N 4.019 125.351 121.300 0.053 0.000 4.551 211 W HA -0.281 4.379 4.660 -0.000 0.000 0.343 211 W C 0.413 176.961 176.519 0.048 0.000 1.269 211 W CA 0.958 58.338 57.345 0.057 0.000 0.799 211 W CB -1.867 27.618 29.460 0.042 0.000 2.352 211 W HN 0.739 nan 8.180 nan 0.000 1.462 212 K N 0.000 120.530 120.400 0.217 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.376 56.287 0.148 0.000 0.838 212 K CB 0.000 32.577 32.500 0.128 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543